Structure1 csChFnd70/04020615342D 15 17 0 0 0 0 0 0 0 0999 V2000 6.0622 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 7 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 5 15 2 0 0 0 0 1 15 1 0 0 0 0 M END > (1) 1 > (1) C14H10O > (1) 194.2324 > (1) 1 > (1) A > (1) 1 > (1) 1A1 > (1) Karson S. Putt > (1) B27 > (1) 1.13504040802921 > <_ Caspase_3 Inhibition> (1) -13.5040408029206 > <_ Inhibition Thapsigargin toxicity> (1) 16.8538344486577 > <_ PARP PARG Inhibition> (1) -1.12298410198041 $$$$ Structure2 csChFnd70/04020615342D 16 16 0 0 0 0 0 0 0 0999 V2000 1.2124 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 5.6000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.8497 4.2000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.8497 5.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 3.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.2124 6.3000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.2124 7.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.6000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.6373 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 7.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 3 7 1 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 8 12 1 0 0 0 0 8 15 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 15 16 3 0 0 0 0 M END > (2) 2 > (2) C8H4FN3O4 > (2) 225.1357 > (2) 1 > (2) B > (2) 1 > (2) 1B1 > (2) Karson S. Putt > (2) D31-1 > (2) 1.1104301442485 > <_ Caspase_3 Inhibition> (2) -11.0430144248499 > <_ Inhibition Thapsigargin toxicity> (2) -14.0278515775998 > <_ PARP PARG Inhibition> (2) -1.4884794593788 $$$$ Structure3 csChFnd70/04020615342D 13 13 0 0 0 0 0 0 0 0999 V2000 0.0000 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 6.3000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.7000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.4249 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 3 11 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 M END > (3) 3 > (3) C10H13NO2 > (3) 179.2182 > (3) 1 > (3) C > (3) 1 > (3) 1C1 > (3) Karson S. Putt > (3) D32-1 > (3) 0.988616178172721 > <_ Caspase_3 Inhibition> (3) 1.13838218272787 > <_ Inhibition Thapsigargin toxicity> (3) -4.81037709112466 > <_ PARP PARG Inhibition> (3) -0.421999165339087 $$$$ Structure4 csChFnd70/04020615342D 28 30 0 0 0 0 0 0 0 0999 V2000 1.2124 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6124 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3124 5.0876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7124 5.0876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4124 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7124 7.5124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3124 7.5124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 7.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 8.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 9.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 9.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 8.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8124 6.3000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.5124 7.5124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5124 5.0876 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.2124 11.9000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0000 12.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 12.6000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.2124 0.7000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.4249 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 2 1 0 0 0 0 5 20 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 8 1 0 0 0 0 9 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 9 1 0 0 0 0 17 23 1 0 0 0 0 12 26 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 M END > (4) 4 > (4) C19H13N3O6 > (4) 379.3282 > (4) 1 > (4) D > (4) 1 > (4) 1D1 > (4) Karson S. Putt > (4) D33-3 > (4) 0.923191924635417 > <_ Caspase_3 Inhibition> (4) 7.68080753645825 > <_ Inhibition Thapsigargin toxicity> (4) -18.012967582655 > <_ PARP PARG Inhibition> (4) -0.222259364431615 $$$$ Structure5 csChFnd70/04020615342D 13 13 0 0 0 0 0 0 0 0999 V2000 1.2124 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 4.2000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 1.4000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.8497 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.1000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 3 8 1 0 0 0 0 2 9 1 0 0 0 0 5 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 M END > (5) 5 > (5) C8H7Cl2NO2 > (5) 220.0548 > (5) 1 > (5) E > (5) 1 > (5) 1E1 > (5) Karson S. Putt > (5) D31-1 > (5) 1.14639420834845 > <_ Caspase_3 Inhibition> (5) -14.6394208348453 > <_ Inhibition Thapsigargin toxicity> (5) -17.7800425334926 > <_ PARP PARG Inhibition> (5) 0.313456482323202 $$$$ Structure6 csChFnd70/04020615342D 24 26 0 0 0 0 0 0 0 0999 V2000 4.9000 3.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3000 3.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 4.8497 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 4.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 6.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 6.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 3.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 3.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 4.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3000 6.0622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4000 4.8497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 10 1 0 0 0 0 1 13 1 0 0 0 0 2 19 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 M END > (6) 6 > (6) C21H17ClO2 > (6) 336.8171 > (6) 1 > (6) F > (6) 1 > (6) 1F1 > (6) Karson S. Putt > (6) D40 > (6) 0.924472802437044 > <_ Caspase_3 Inhibition> (6) 7.55271975629564 > <_ Inhibition Thapsigargin toxicity> (6) -12.5975221773459 > <_ PARP PARG Inhibition> (6) 2.41720140070473 $$$$ Structure7 csChFnd70/04020615342D 16 17 0 0 0 0 0 0 0 0999 V2000 0.0000 4.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 2.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 4.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6374 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8498 2.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8498 4.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6374 4.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6374 6.3001 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.4250 7.0002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8498 7.0002 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.2124 0.7000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.4250 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 10 11 1 0 0 0 0 3 14 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 M END > (7) 7 > (7) C10H6N2O4 > (7) 218.1684 > (7) 1 > (7) G > (7) 1 > (7) 1G1 > (7) Karson S. Putt > (7) D34-3 > (7) 1.02132208708796 > <_ Caspase_3 Inhibition> (7) -2.13220870879639 > <_ Inhibition Thapsigargin toxicity> (7) -15.6716170884765 > <_ PARP PARG Inhibition> (7) 0.239803368060633 $$$$ Structure8 csChFnd70/04020615342D 18 19 0 0 0 0 0 0 0 0999 V2000 2.1000 4.0569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0899 5.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 4.0569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4623 2.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7276 6.3991 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.4422 4.6845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3377 2.7046 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.2693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4724 1.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8347 0.3623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1870 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1770 0.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8146 2.3422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8046 3.3322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1569 2.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1468 3.9598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7845 5.3121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4322 5.6744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 4 1 0 0 0 0 6 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 6 1 0 0 0 0 M END > (8) 8 > (8) C15H10BrClO > (8) 321.6004 > (8) 1 > (8) H > (8) 1 > (8) 1H1 > (8) Karson S. Putt > (8) D40 > (8) 1.00907913373168 > <_ Caspase_3 Inhibition> (8) -0.907913373167578 > <_ Inhibition Thapsigargin toxicity> (8) -11.1790448287738 > <_ PARP PARG Inhibition> (8) 1.84795786573096 $$$$ Structure9 csChFnd70/04020615342D 13 13 0 0 0 0 0 0 0 0999 V2000 0.0000 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 6.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 4.9000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.6373 6.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 4.2000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 3 9 1 0 0 0 0 5 11 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 M END > (9) 9 > (9) C8H9NO4 > (9) 183.1634 > (9) 1 > (9) I > (9) 1 > (9) 1I1 > (9) Karson S. Putt > (9) D27-2 > (9) 1.01389797012127 > <_ Caspase_3 Inhibition> (9) -1.38979701212729 > <_ Inhibition Thapsigargin toxicity> (9) -17.4038018803106 > <_ PARP PARG Inhibition> (9) 1.17226115947887 $$$$ Structure10 csChFnd70/04020615342D 17 17 0 0 0 0 0 0 0 0999 V2000 0.0000 3.4166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 1.3165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 3.4166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.1166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6374 1.3165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8498 2.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8498 3.4166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6374 4.1166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6374 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3374 1.2124 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.0374 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1250 0.5124 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.5498 1.9124 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.5498 3.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7623 1.2124 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 15 12 1 0 0 0 0 M END > (10) 10 > (10) C11H11N2O4 > (10) 235.2189 > (10) 1 > (10) J > (10) 1 > (10) 1J1 > (10) Karson S. Putt > (10) D34-3 > (10) 1.09223670518272 > <_ Caspase_3 Inhibition> (10) -9.22367051827185 > <_ Inhibition Thapsigargin toxicity> (10) -9.82553060866731 > <_ PARP PARG Inhibition> (10) 2.57762348757294 $$$$ Structure1 csChFnd70/04020615342D 11 11 0 0 0 0 0 0 0 0999 V2000 0.0000 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 4.9000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.7000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.4249 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 3 9 1 0 0 0 0 5 8 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 M END > (11) 11 > (11) C7H6BrNO2 > (11) 216.0339 > (11) 1 > (11) K > (11) 1 > (11) 1K1 > (11) Karson S. Putt > (11) D29-2 > (11) 1.08163526512559 > <_ Caspase_3 Inhibition> (11) -8.16352651255889 > <_ Inhibition Thapsigargin toxicity> (11) -12.643145137795 > <_ PARP PARG Inhibition> (11) 0.189361191018487 $$$$ Structure2 csChFnd70/04020615342D 24 25 0 0 0 0 0 0 0 0999 V2000 5.1772 1.9799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8772 0.7675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2772 0.7675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9772 1.9799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2772 3.1923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8772 3.1923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3772 1.9799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7772 1.9799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1772 1.9799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8772 0.7675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2772 0.7675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9772 1.9799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2772 3.1923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8772 3.1923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3772 1.9799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3671 0.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7671 0.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7571 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1094 0.3623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7772 1.9799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5647 2.6799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.3176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.4176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 1 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 M END > (12) 12 > (12) C20H22N2O2 > (12) 322.406 > (12) 1 > (12) L > (12) 1 > (12) 1L1 > (12) Karson S. Putt > (12) D22 > (12) 1.17724719694872 > <_ Caspase_3 Inhibition> (12) -17.7247196948725 > <_ Inhibition Thapsigargin toxicity> (12) -15.9399495221615 > <_ PARP PARG Inhibition> (12) 1.52785261857952 $$$$ Structure3 csChFnd70/04020615342D 13 13 0 0 0 0 0 0 0 0999 V2000 2.4249 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.4000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 5.8397 4.4899 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 5.6000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 1.4000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 2 11 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 M END > (13) 13 > (13) C7H4I3NO2 > (13) 514.8276 > (13) 1 > (13) M > (13) 1 > (13) 1M1 > (13) Karson S. Putt > (13) D29 > (13) 0.991090883828287 > <_ Caspase_3 Inhibition> (13) 0.890911617171332 > <_ Inhibition Thapsigargin toxicity> (13) -12.63486357867 > <_ PARP PARG Inhibition> (13) 0.204041331454351 $$$$ Structure4 csChFnd70/04020615342D 15 17 0 0 0 0 0 0 0 0999 V2000 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4871 2.8000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 13 15 1 0 0 0 0 M END > (14) 14 > (14) C14H11Cl > (14) 214.6939 > (14) 1 > (14) N > (14) 1 > (14) 1N1 > (14) Karson S. Putt > (14) D60-3 > (14) 1.0935859793718 > <_ Caspase_3 Inhibition> (14) -9.35859793718028 > <_ Inhibition Thapsigargin toxicity> (14) -14.9628743159345 > <_ PARP PARG Inhibition> (14) -0.796033982220901 $$$$ Structure5 csChFnd70/04020615342D 19 20 0 0 0 0 0 0 0 0999 V2000 6.0622 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.2124 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.2746 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4871 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 2.8000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 10.9119 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 2.1000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 5 8 1 0 0 0 0 1 2 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 14 17 1 0 0 0 0 1 11 1 0 0 0 0 M END > (15) 15 > (15) C13H10N2O4 > (15) 258.233 > (15) 1 > (15) O > (15) 1 > (15) 1O1 > (15) Karson S. Putt > (15) D33-1 > (15) 0.969247564813219 > <_ Caspase_3 Inhibition> (15) 3.07524351867808 > <_ Inhibition Thapsigargin toxicity> (15) -5.64671538240098 > <_ PARP PARG Inhibition> (15) -0.537153947492232 $$$$ Structure6 csChFnd70/04020615342D 10 10 0 0 0 0 0 0 0 0999 V2000 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7772 2.4623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7671 1.4724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1194 1.8347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1094 0.8448 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 M END > (16) 16 > (16) C8H9BrO > (16) 201.0625 > (16) 1 > (16) P > (16) 1 > (16) 1P1 > (16) Karson S. Putt > (16) D39 > (16) 1.04550953683708 > <_ Caspase_3 Inhibition> (16) -4.55095368370777 > <_ Inhibition Thapsigargin toxicity> (16) -76.0725486894928 > <_ PARP PARG Inhibition> (16) -1.25196293784307 $$$$ Structure7 csChFnd70/04020615342D 12 12 0 0 0 0 0 0 0 0999 V2000 1.3523 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3523 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5647 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7772 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7772 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5647 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5647 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.8623 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9896 4.2000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9896 1.4000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.9896 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2020 2.1000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 1 8 1 0 0 0 0 5 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 M END > (17) 17 > (17) C7H7ClN2O2 > (17) 186.5975 > (17) 1 > (17) A > (17) 2 > (17) 1A2 > (17) Karson S. Putt > (17) D29-2 > (17) 0.980930911362983 > <_ Caspase_3 Inhibition> (17) 1.90690886370171 > <_ Inhibition Thapsigargin toxicity> (17) -0.997735712636829 > <_ PARP PARG Inhibition> (17) -0.786591957933368 $$$$ Structure8 csChFnd70/04020615342D 33 36 0 0 0 0 0 0 0 0999 V2000 5.6000 1.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5900 2.5119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8024 1.8119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9623 0.1696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1647 0.4596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 1.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 2.9219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5025 3.0243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4942 1.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8124 3.6219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8124 5.0219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 5.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3876 5.0219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3876 3.6219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 2.7344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 2.7344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 1.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 0.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 7.1219 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5219 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.8547 3.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2171 4.7389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2272 5.7289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8748 5.3665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5124 4.0143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8565 0.3623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2088 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1987 0.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8364 2.3422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4841 2.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9271 6.9413 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 13.5510 0.6276 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 1 0 0 0 0 3 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 7 1 0 0 0 0 6 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 6 1 0 0 0 0 12 20 1 0 0 0 0 17 21 1 0 0 0 0 8 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 8 1 0 0 0 0 9 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 9 1 0 0 0 0 24 32 1 0 0 0 0 29 33 1 0 0 0 0 M END > (18) 18 > (18) C27H44Cl4O2 > (18) 542.4554 > (18) 1 > (18) B > (18) 2 > (18) 1B2 > (18) Karson S. Putt > (18) D17-1 > (18) 0.864377249268634 > <_ Caspase_3 Inhibition> (18) 13.5622750731366 > <_ Inhibition Thapsigargin toxicity> (18) -17.8228884441752 > <_ PARP PARG Inhibition> (18) -1.66269734309757 $$$$ Structure9 csChFnd70/04020615342D 22 23 0 0 0 0 0 0 0 0999 V2000 3.7899 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4899 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8899 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5899 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8899 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4899 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9899 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6899 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0899 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7899 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0899 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6899 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3899 1.2124 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 12.1899 1.2124 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4000 0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1775 1.9124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7523 2.5647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8899 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2899 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1899 2.6124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5422 1.5748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 7 1 0 0 0 0 1 13 1 0 0 0 0 10 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 19 20 2 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 M END > (19) 19 > (19) C20H22O2 > (19) 294.3926 > (19) 1 > (19) C > (19) 2 > (19) 1C2 > (19) Karson S. Putt > (19) D17-1 > (19) 0.625841739056553 > <_ Caspase_3 Inhibition> (19) 37.4158260943447 > <_ Inhibition Thapsigargin toxicity> (19) -10.7128475992281 > <_ PARP PARG Inhibition> (19) -0.360081383874488 $$$$ Structure10 csChFnd70/04020615342D 22 24 0 0 0 0 0 0 0 0999 V2000 5.4569 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6693 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1046 4.5623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4569 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0317 6.2523 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.8818 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2445 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2445 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4569 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6693 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6693 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7422 5.9146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3899 6.2770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 5.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7623 3.9347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1146 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8818 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0942 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3066 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3066 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0942 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.2870 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 4 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 4 1 0 0 0 0 3 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 3 1 0 0 0 0 6 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 6 1 0 0 0 0 14 22 1 0 0 0 0 M END > (20) 20 > (20) C20H14BrCl > (20) 369.6876 > (20) 1 > (20) D > (20) 2 > (20) 1D2 > (20) Karson S. Putt > (20) D40 > (20) 0.862605161047938 > <_ Caspase_3 Inhibition> (20) 13.7394838952062 > <_ Inhibition Thapsigargin toxicity> (20) -15.8164699879025 > <_ PARP PARG Inhibition> (20) -0.420419219683024 $$$$ Structure11 csChFnd70/04020615342D 19 20 0 0 0 0 0 0 0 0999 V2000 0.0000 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 6.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5647 5.9377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7772 6.6377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4772 5.4252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8772 5.4252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5772 6.6377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8772 7.8501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4772 7.8501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9772 6.6377 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.6772 7.8501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6772 5.4252 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.2124 0.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 12 15 1 0 0 0 0 3 18 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 18 19 1 0 0 0 0 M END > (21) 21 > (21) C14H13NO4 > (21) 259.261 > (21) 1 > (21) E > (21) 2 > (21) 1E2 > (21) Karson S. Putt > (21) D30-2 > (21) 1.12357468634866 > <_ Caspase_3 Inhibition> (21) -12.3574686348656 > <_ Inhibition Thapsigargin toxicity> (21) -26.0053664007228 > <_ PARP PARG Inhibition> (21) 1.10509759645807 $$$$ Structure12 csChFnd70/04020615342D 11 12 0 0 0 0 0 0 0 0999 V2000 1.7146 0.2899 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.9271 0.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9271 2.3899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7146 3.0899 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5022 2.3899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5022 0.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3523 1.7377 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.6271 3.6024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2794 2.0276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9170 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.3753 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 1 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 2 10 2 0 0 0 0 7 11 1 0 0 0 0 M END > (22) 22 > (22) C10H15Cl > (22) 170.6815 > (22) 1 > (22) F > (22) 2 > (22) 1F2 > (22) Karson S. Putt > (22) D56-1 > (22) 1.01278497436161 > <_ Caspase_3 Inhibition> (22) -1.2784974361612 > <_ Inhibition Thapsigargin toxicity> (22) -20.9514333667984 > <_ PARP PARG Inhibition> (22) 1.53263126055549 $$$$ Structure13 csChFnd70/04020615342D 12 12 0 0 0 0 0 0 0 0999 V2000 2.3422 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3422 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5547 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7671 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7671 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5547 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9796 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1920 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4044 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9900 2.4623 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0000 1.4724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6276 3.8146 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 10 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 M END > (23) 23 > (23) C8H9NO3 > (23) 167.164 > (23) 1 > (23) G > (23) 2 > (23) 1G2 > (23) Karson S. Putt > (23) D22-3 > (23) 1.03627602452925 > <_ Caspase_3 Inhibition> (23) -3.62760245292519 > <_ Inhibition Thapsigargin toxicity> (23) 7.68262759489888 > <_ PARP PARG Inhibition> (23) 2.59530195449352 $$$$ Structure14 csChFnd70/04020615342D 17 18 0 0 0 0 0 0 0 0999 V2000 0.0000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2899 3.4148 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.9276 4.7671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6422 3.0525 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.4000 1.2124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 7 1 0 0 0 0 11 13 1 0 0 0 0 10 16 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 16 17 1 0 0 0 0 M END > (24) 24 > (24) C13H11NO3 > (24) 229.2348 > (24) 1 > (24) H > (24) 2 > (24) 1H2 > (24) Karson S. Putt > (24) D32-3 > (24) 1.06600979951646 > <_ Caspase_3 Inhibition> (24) -6.60097995164583 > <_ Inhibition Thapsigargin toxicity> (24) -9.25950835805196 > <_ PARP PARG Inhibition> (24) 4.03417531704639 $$$$ Structure15 csChFnd70/04020615342D 13 13 0 0 0 0 0 0 0 0999 V2000 0.0000 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.7000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.4249 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.2124 6.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 4.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 3 7 1 0 0 0 0 6 10 1 0 0 0 0 5 12 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 M END > (25) 25 > (25) C8H9NO4 > (25) 183.1634 > (25) 1 > (25) I > (25) 2 > (25) 1I2 > (25) Karson S. Putt > (25) D-27 > (25) 1.11289863205066 > <_ Caspase_3 Inhibition> (25) -11.289863205066 > <_ Inhibition Thapsigargin toxicity> (25) -83.5858072424962 > <_ PARP PARG Inhibition> (25) 2.44700802651219 $$$$ Structure16 csChFnd70/04020615342D 18 18 0 0 0 0 0 0 0 0999 V2000 2.1000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0900 3.4148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3024 2.7148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3900 4.6273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5148 3.4148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7273 2.7148 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.7273 1.3148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7273 4.1148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0796 2.3525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0695 3.3424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2819 2.6424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2819 1.2424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4944 3.3424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 16 1 0 0 0 0 1 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 1 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 M END > (26) 26 > (26) C14H19NO3 > (26) 249.309 > (26) 1 > (26) J > (26) 2 > (26) 1J2 > (26) Karson S. Putt > (26) B13-1 > (26) 1.11858175006368 > <_ Caspase_3 Inhibition> (26) -11.8581750063685 > <_ Inhibition Thapsigargin toxicity> (26) -19.4257420611709 > <_ PARP PARG Inhibition> (26) 3.20068488367007 $$$$ Structure18 csChFnd70/04020615342D 12 11 0 0 0 0 0 0 0 0999 V2000 3.6380 4.3020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8506 3.6024 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.4253 3.6024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0633 4.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2127 4.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0633 5.7012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2760 3.6024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2127 5.7012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.6024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8506 2.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8406 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1406 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > (27) 27 > (27) C6H11NO5 > (27) 177.1566 > (27) 1 > (27) K > (27) 2 > (27) 1K2 > (27) Karson S. Putt > (27) B4 > (27) 0.887600931739818 > <_ Caspase_3 Inhibition> (27) 11.2399068260182 > <_ Inhibition Thapsigargin toxicity> (27) -19.0148378760826 > <_ PARP PARG Inhibition> (27) 2.18126565875169 $$$$ Structure19 csChFnd70/04020615342D 26 27 0 0 0 0 0 0 0 0999 V2000 3.6392 7.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6392 8.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8504 6.3008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0629 5.6008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4279 9.0994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0629 4.1944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8452 3.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8452 2.0972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0527 1.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2602 2.0972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2602 3.4916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4255 6.2994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 6.9997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4255 4.9001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2127 4.1999 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2127 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0002 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0002 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2126 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4251 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4251 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 8.4001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8529 9.1008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8529 10.5000 0.0000 Na 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.2997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.8997 0.0000 Na 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 3 4 1 0 0 0 0 2 5 2 0 0 0 0 2 23 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 6 1 0 0 0 0 1 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 16 1 0 0 0 0 13 25 1 0 0 0 0 13 22 2 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 M END > (28) 28 > (28) C16H12N4Na2O4 > (28) 370.27474 > (28) 1 > (28) L > (28) 2 > (28) 1L2 > (28) Karson S. Putt > (28) B4-2 > (28) 0.931076162754155 > <_ Caspase_3 Inhibition> (28) 6.89238372458447 > <_ Inhibition Thapsigargin toxicity> (28) -14.8917620058432 > <_ PARP PARG Inhibition> (28) 3.17391848717047 $$$$ Structure20 csChFnd70/04020615342D 6 5 0 0 0 0 0 0 0 0999 V2000 1.2124 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 M END > (29) 29 > (29) C2H2O4 > (29) 90.0354 > (29) 1 > (29) M > (29) 2 > (29) 1M2 > (29) Karson S. Putt > (29) B2-1 > (29) 0.96103378046397 > <_ Caspase_3 Inhibition> (29) 3.89662195360297 > <_ Inhibition Thapsigargin toxicity> (29) -19.7552191798926 > <_ PARP PARG Inhibition> (29) 0.709769060045661 $$$$ Structure21 csChFnd70/04020615342D 9 8 0 0 0 0 0 0 0 0999 V2000 0.0000 1.3992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2127 2.0988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4253 1.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2127 3.4981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6380 2.0988 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.8506 1.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8506 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0633 2.0988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6380 3.4988 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 5 9 1 0 0 0 0 M END > (30) 30 > (30) C4H5BrO4 > (30) 196.9851 > (30) 1 > (30) N > (30) 2 > (30) 1N2 > (30) Karson S. Putt > (30) B4 > (30) 0.831689993913607 > <_ Caspase_3 Inhibition> (30) 16.8310006086393 > <_ Inhibition Thapsigargin toxicity> (30) -25.4875953897998 > <_ PARP PARG Inhibition> (30) 0.0672985826787957 $$$$ Structure22 csChFnd70/04020615342D 13 13 0 0 0 0 0 0 0 0999 V2000 2.4253 3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6380 4.1046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2127 4.1046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6380 5.5038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8040 3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2127 5.5038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6380 2.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6480 1.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0104 0.3623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3627 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3526 0.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9903 2.3422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 8 1 0 0 0 0 M END > (31) 31 > (31) C11H14O2 > (31) 178.2304 > (31) 1 > (31) O > (31) 2 > (31) 1O2 > (31) Karson S. Putt > (31) B10 > (31) 0.866379398065347 > <_ Caspase_3 Inhibition> (31) 13.3620601934653 > <_ Inhibition Thapsigargin toxicity> (31) -10.2630647174091 > <_ PARP PARG Inhibition> (31) -0.0341442214785069 $$$$ Structure23 csChFnd70/04020615342D 17 18 0 0 0 0 0 0 0 0999 V2000 0.0000 6.4867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.0867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.3867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 5.0867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 6.4867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 7.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3533 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3533 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5658 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7782 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7782 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5658 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7772 4.7243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1295 5.0867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3419 4.3867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6942 4.7490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3419 2.9867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 7 1 0 0 0 0 4 13 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 M END > (32) 32 > (32) C15H12O2 > (32) 224.2586 > (32) 1 > (32) P > (32) 2 > (32) 1P2 > (32) Karson S. Putt > (32) I-19 > (32) 0.958130042923396 > <_ Caspase_3 Inhibition> (32) 4.18699570766043 > <_ Inhibition Thapsigargin toxicity> (32) -80.1726147188101 > <_ PARP PARG Inhibition> (32) -1.23855348331868 $$$$ Structure24 csChFnd70/04020615342D 16 16 0 0 0 0 0 0 0 0999 V2000 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4871 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4770 1.8101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4770 0.4101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6894 2.5101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 0.7000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 9 16 1 0 0 0 0 M END > (33) 33 > (33) C12H13BrO3 > (33) 285.1369 > (33) 1 > (33) A > (33) 3 > (33) 1A3 > (33) Karson S. Putt > (33) B13-1 > (33) 0.953081145957772 > <_ Caspase_3 Inhibition> (33) 4.69188540422276 > <_ Inhibition Thapsigargin toxicity> (33) 8.64790033961832 > <_ PARP PARG Inhibition> (33) -0.69029491910115 $$$$ Structure25 csChFnd70/04020615342D 22 21 0 0 0 0 0 0 0 0999 V2000 0.0000 1.6119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2066 2.3218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2047 1.3401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4113 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6295 1.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8361 2.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0544 1.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2610 2.0899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4792 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6858 2.1099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4907 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6743 3.5099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9039 1.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1106 2.1299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3287 1.4399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5354 2.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7535 1.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9602 2.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9582 1.1880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9401 2.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9286 3.5861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.1582 1.4961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 M END > (34) 34 > (34) C18H32O4 > (34) 312.4484 > (34) 1 > (34) B > (34) 3 > (34) 1B3 > (34) Karson S. Putt > (34) B15-2 > (34) 0.915245507982628 > <_ Caspase_3 Inhibition> (34) 8.4754492017372 > <_ Inhibition Thapsigargin toxicity> (34) -13.8649478546919 > <_ PARP PARG Inhibition> (34) -0.786956813004388 $$$$ Structure26 csChFnd70/04020615342D 17 19 0 0 0 0 0 0 0 0999 V2000 0.0000 3.2579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 1.1579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 1.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 3.2579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 3.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7564 1.4253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5793 2.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7564 3.6906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3258 0.1463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7181 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5410 1.1326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9716 2.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4564 4.9030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8086 5.2653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4664 5.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1564 6.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 5 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 8 1 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 M END > (35) 35 > (35) C17H18 > (35) 222.3292 > (35) 1 > (35) C > (35) 3 > (35) 1C3 > (35) Karson S. Putt > (35) B12 > (35) 0.81707182055624 > <_ Caspase_3 Inhibition> (35) 18.292817944376 > <_ Inhibition Thapsigargin toxicity> (35) -18.7238427326963 > <_ PARP PARG Inhibition> (35) 0.0622881687606703 $$$$ Structure27 csChFnd70/04020615342D 22 23 0 0 0 0 0 0 0 0999 V2000 2.4249 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1888 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1888 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4012 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6136 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6136 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4012 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8397 4.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8397 5.8899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6133 6.5980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0660 6.5980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 1.4000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 10.8261 1.4000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 10.8261 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0385 2.1000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 7 1 0 0 0 0 5 13 1 0 0 0 0 7 13 1 0 0 0 0 13 14 1 0 0 0 0 2 17 1 0 0 0 0 10 20 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 M END > (36) 36 > (36) C14H10N2O6 > (36) 302.2428 > (36) 1 > (36) D > (36) 3 > (36) 1D3 > (36) Karson S. Putt > (36) B13-3 > (36) 0.876993273829285 > <_ Caspase_3 Inhibition> (36) 12.3006726170714 > <_ Inhibition Thapsigargin toxicity> (36) -15.4384936786165 > <_ PARP PARG Inhibition> (36) 0.449072317056969 $$$$ Structure28 csChFnd70/04020615342D 12 12 0 0 0 0 0 0 0 0999 V2000 2.1000 4.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 4.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 3.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 3.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3581 5.0283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2325 5.8608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6419 5.5869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 1.2124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 11 12 1 0 0 0 0 M END > (37) 37 > (37) C9H10O3 > (37) 166.1762 > (37) 1 > (37) E > (37) 3 > (37) 1E3 > (37) Karson S. Putt > (37) B12-1 > (37) 1.07967664130272 > <_ Caspase_3 Inhibition> (37) -7.96766413027174 > <_ Inhibition Thapsigargin toxicity> (37) -21.7714564906967 > <_ PARP PARG Inhibition> (37) 1.40710682499135 $$$$ Structure29 csChFnd70/04020615342D 18 19 0 0 0 0 0 0 0 0999 V2000 0.0000 4.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 3.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 4.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 5.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8249 4.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8272 3.5961 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.8172 2.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1696 2.9699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1595 1.9799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5118 2.3422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8742 3.6945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2265 4.0569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8842 4.6845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5018 1.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8541 1.7146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1394 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 4 8 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 M END > (38) 38 > (38) C13H15NO4 > (38) 249.2658 > (38) 1 > (38) F > (38) 3 > (38) 1F3 > (38) Karson S. Putt > (38) B12-1 > (38) 0.888179192106571 > <_ Caspase_3 Inhibition> (38) 11.1820807893429 > <_ Inhibition Thapsigargin toxicity> (38) -27.5770277980202 > <_ PARP PARG Inhibition> (38) 2.44667219348744 $$$$ Structure30 csChFnd70/04020615342D 15 15 0 0 0 0 0 0 0 0999 V2000 0.0000 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 3.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.6373 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4000 0.0000 Na 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 4 10 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 M END > (39) 39 > (39) C12H15NaO2 > (39) 214.23907 > (39) 1 > (39) G > (39) 3 > (39) 1G3 > (39) Karson S. Putt > (39) B13-1 > (39) 0.864880895394513 > <_ Caspase_3 Inhibition> (39) 13.5119104605487 > <_ Inhibition Thapsigargin toxicity> (39) -12.9159902773504 > <_ PARP PARG Inhibition> (39) 5.09013932717163 $$$$ Structure31 csChFnd70/04020615342D 9 8 0 0 0 0 0 0 0 0999 V2000 0.7000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 3.6373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 3.6373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 2.4249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 7 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 M END > (40) 40 > (40) C4H2Br2O3 > (40) 257.866 > (40) 1 > (40) H > (40) 3 > (40) 1H3 > (40) Karson S. Putt > (40) B17-2 > (40) 0.913224705625701 > <_ Caspase_3 Inhibition> (40) 8.67752943742991 > <_ Inhibition Thapsigargin toxicity> (40) -14.4149524789756 > <_ PARP PARG Inhibition> (40) 6.83776780556133 $$$$ Structure32 csChFnd70/04020615342D 11 11 0 0 0 0 0 0 0 0999 V2000 1.2124 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 7.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 3 11 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 M END > (41) 41 > (41) C9H10O2 > (41) 150.1768 > (41) 1 > (41) I > (41) 3 > (41) 1I3 > (41) Karson S. Putt > (41) B1-3 > (41) 0.941640295690846 > <_ Caspase_3 Inhibition> (41) 5.83597043091539 > <_ Inhibition Thapsigargin toxicity> (41) -18.6832779700361 > <_ PARP PARG Inhibition> (41) 4.44668605478021 $$$$ Structure33 csChFnd70/04020615342D 13 12 0 0 0 0 0 0 0 0999 V2000 1.2124 2.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 1.5587 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2124 3.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8036 1.3156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2824 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7035 2.3880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9821 3.2174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0822 2.1449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9037 2.8742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0038 3.9467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2824 3.1174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 6 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 11 1 0 0 0 0 2 5 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 10 1 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 M END > (42) 42 > (42) C9H14O4 > (42) 186.2072 > (42) 1 > (42) J > (42) 3 > (42) 1J3 > (42) Karson S. Putt > (42) B6-3 > (42) 0.977082060104703 > <_ Caspase_3 Inhibition> (42) 2.29179398952966 > <_ Inhibition Thapsigargin toxicity> (42) -22.8392817160779 > <_ PARP PARG Inhibition> (42) 5.43051775798121 $$$$ Structure34 csChFnd70/04020615342D 11 10 0 0 0 0 0 0 0 0999 V2000 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 M END > (43) 43 > (43) C7H12O4 > (43) 160.1694 > (43) 1 > (43) K > (43) 3 > (43) 1K3 > (43) Karson S. Putt > (43) B6-3 > (43) 0.898339164571882 > <_ Caspase_3 Inhibition> (43) 10.1660835428118 > <_ Inhibition Thapsigargin toxicity> (43) -21.6429187586488 > <_ PARP PARG Inhibition> (43) 3.76634037862709 $$$$ Structure35 csChFnd70/04020615342D 15 15 0 0 0 0 0 0 0 0999 V2000 2.3866 4.7506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3133 3.3525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4867 2.5889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7347 3.2232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4121 1.1922 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0309 1.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7414 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1414 0.0122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8308 1.2367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1203 2.4369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7204 2.4248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2308 1.2367 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 5.5131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 6.9131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.8131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 6 1 0 0 0 0 9 12 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 M END > (44) 44 > (44) C10H12N2O3 > (44) 208.2164 > (44) 1 > (44) L > (44) 3 > (44) 1L3 > (44) Karson S. Putt > (44) B3 > (44) 0.950699708103298 > <_ Caspase_3 Inhibition> (44) 4.93002918967018 > <_ Inhibition Thapsigargin toxicity> (44) -14.9136312727541 > <_ PARP PARG Inhibition> (44) 6.10679687178243 $$$$ Structure36 csChFnd70/04020615342D 12 12 0 0 0 0 0 0 0 0999 V2000 0.0000 3.4947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 1.3947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.0947 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4249 3.4947 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2124 4.1947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6937 4.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6937 5.4863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8405 3.2833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 1.3947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5153 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9529 1.8735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 5 7 1 1 0 0 0 4 10 1 1 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 M END > (45) 45 > (45) C8H12O4 > (45) 172.1804 > (45) 1 > (45) M > (45) 3 > (45) 1M3 > (45) Karson S. Putt > (45) B8 > (45) 0.954057348942508 > <_ Caspase_3 Inhibition> (45) 4.59426510574924 > <_ Inhibition Thapsigargin toxicity> (45) 0.309659645276538 > <_ PARP PARG Inhibition> (45) 0.691529543421385 $$$$ Structure37 csChFnd70/04020615342D 13 12 0 0 0 0 0 0 0 0999 V2000 1.2082 1.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4208 2.0951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6332 1.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8456 2.0951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0581 1.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2706 2.0951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4830 1.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6955 2.0951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9079 1.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2082 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1162 2.0927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9079 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 1 10 1 0 0 0 0 1 11 2 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 M END > (46) 46 > (46) C9H16O4 > (46) 188.223 > (46) 1 > (46) N > (46) 3 > (46) 1N3 > (46) Karson S. Putt > (46) B8 > (46) 0.826261807890221 > <_ Caspase_3 Inhibition> (46) 17.3738192109779 > <_ Inhibition Thapsigargin toxicity> (46) -4.84399922936868 > <_ PARP PARG Inhibition> (46) 3.87898573061497 $$$$ Structure38 csChFnd70/04020615342D 9 8 0 0 0 0 0 0 0 0999 V2000 0.0000 1.3994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2129 2.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4255 1.3994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2129 3.4983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6383 2.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4255 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8463 1.3994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8510 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0592 2.0990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 M END > (47) 47 > (47) C4H4O5 > (47) 132.0726 > (47) 1 > (47) O > (47) 3 > (47) 1O3 > (47) Karson S. Putt > (47) B4-3 > (47) 0.829830855745222 > <_ Caspase_3 Inhibition> (47) 17.0169144254778 > <_ Inhibition Thapsigargin toxicity> (47) -17.0115931909715 > <_ PARP PARG Inhibition> (47) 0.0255494071366023 $$$$ Structure39 csChFnd70/04020615342D 18 19 0 0 0 0 0 0 0 0999 V2000 3.7433 4.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4118 3.6147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4118 2.2147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7413 1.7805 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5654 2.9119 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.1767 5.3785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9654 2.9119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6641 1.6980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0641 1.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7654 2.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0681 4.1205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6667 4.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2785 1.3927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4238 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.9631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7681 5.3330 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.0685 6.5447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1689 5.3330 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 3 13 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 7 1 0 0 0 0 11 16 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 M END > (48) 48 > (48) C10H7N3O5 > (48) 249.1824 > (48) 1 > (48) P > (48) 3 > (48) 1P3 > (48) Karson S. Putt > (48) B4-1 > (48) 0.845810738998497 > <_ Caspase_3 Inhibition> (48) 15.4189261001503 > <_ Inhibition Thapsigargin toxicity> (48) -12.3803172134686 > <_ PARP PARG Inhibition> (48) -0.29477169306535 $$$$ Structure40 csChFnd70/04020615342D 14 13 0 0 0 0 0 0 0 0999 V2000 2.2786 2.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4911 1.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2786 3.6587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7998 0.9431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9699 2.8742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4911 0.1587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8999 2.5018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4211 3.8174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4788 0.1138 0.0000 Na 0 0 0 0 0 0 0 0 0 0 0 0 4.8698 1.3156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3486 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7697 2.3880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2909 3.7036 0.0000 Na 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 1 1 0 0 0 0 11 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > (49) 49 > (49) C4H4Na2O8 > (49) 226.05034 > (49) 1 > (49) A > (49) 4 > (49) 1A4 > (49) Karson S. Putt > (49) B4-2 > (49) 0.921600154163501 > <_ Caspase_3 Inhibition> (49) 7.83998458364986 > <_ Inhibition Thapsigargin toxicity> (49) 2.68983924601117 > <_ PARP PARG Inhibition> (49) -0.264808625959798 $$$$ Structure41 csChFnd70/04020615342D 18 19 0 0 0 0 0 0 0 0999 V2000 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2024 5.1899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5547 4.8276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9170 3.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2170 2.2629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9170 1.0504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3170 1.0504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0170 2.2629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3170 3.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9024 6.4024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2024 7.6148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3024 6.4024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 8 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 M END > (50) 50 > (50) C16H16O2 > (50) 240.3012 > (50) 1 > (50) B > (50) 4 > (50) 1B4 > (50) Karson S. Putt > (50) B2 > (50) 0.851021300152672 > <_ Caspase_3 Inhibition> (50) 14.8978699847328 > <_ Inhibition Thapsigargin toxicity> (50) -10.1805466672055 > <_ PARP PARG Inhibition> (50) -0.950548407305636 $$$$ Structure42 csChFnd70/04020615342D 6 5 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6374 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6374 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8498 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 M END > (51) 51 > (51) C3H7NO2 > (51) 89.0938 > (51) 1 > (51) C > (51) 4 > (51) 1C4 > (51) Karson S. Putt > (51) B1 > (51) 0.879797525715357 > <_ Caspase_3 Inhibition> (51) 12.0202474284643 > <_ Inhibition Thapsigargin toxicity> (51) -22.0116217053218 > <_ PARP PARG Inhibition> (51) 0.717729186033311 $$$$ Structure43 csChFnd70/04020615342D 18 19 0 0 0 0 0 0 0 0999 V2000 2.1000 2.3422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 1.1298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 1.1298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9000 2.3422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 3.5547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 3.5547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3000 2.3422 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.2899 1.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5374 1.9879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3183 3.3706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9356 3.5897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9276 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 2.3422 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0000 1.1298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.5547 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 9.3083 4.3606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9460 5.7129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6606 3.9982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 7 1 0 0 0 0 1 13 1 0 0 0 0 8 12 2 0 0 0 0 10 16 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 M END > (52) 52 > (52) C10H7N3O5 > (52) 249.1824 > (52) 1 > (52) D > (52) 4 > (52) 1D4 > (52) Karson S. Putt > (52) B4-1 > (52) 1.03369561536579 > <_ Caspase_3 Inhibition> (52) -3.36956153657896 > <_ Inhibition Thapsigargin toxicity> (52) -11.3431883060418 > <_ PARP PARG Inhibition> (52) 1.52254510021532 $$$$ Structure44 csChFnd70/04020615342D 8 7 0 0 0 0 0 0 0 0999 V2000 5.6000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 1.2124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 1.2124 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.4000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 2.4249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 M END > (53) 53 > (53) C3H4N2O3 > (53) 116.0762 > (53) 1 > (53) E > (53) 4 > (53) 1E4 > (53) Karson S. Putt > (53) B2 > (53) 1.07393756260903 > <_ Caspase_3 Inhibition> (53) -7.39375626090339 > <_ Inhibition Thapsigargin toxicity> (53) -17.5154789530621 > <_ PARP PARG Inhibition> (53) 2.00148972514089 $$$$ Structure45 csChFnd70/04020615342D 11 10 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 0.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 4 6 2 0 0 0 0 7 5 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 7 11 2 0 0 0 0 M END > (54) 54 > (54) C4H8N2O5 > (54) 164.1176 > (54) 1 > (54) F > (54) 4 > (54) 1F4 > (54) Karson S. Putt > (54) B2-1 > (54) 0.872012773251128 > <_ Caspase_3 Inhibition> (54) 12.7987226748872 > <_ Inhibition Thapsigargin toxicity> (54) -11.037911192428 > <_ PARP PARG Inhibition> (54) 1.81804821807291 $$$$ Structure46 csChFnd70/04020615342D 12 12 0 0 0 0 0 0 0 0999 V2000 0.0000 3.4947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 1.3947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.0947 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4249 3.4947 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2124 4.1947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6937 4.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6937 5.4863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8405 3.2833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 1.3947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5153 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9529 1.8735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 5 7 1 1 0 0 0 4 10 1 1 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 M END > (55) 55 > (55) C8H12O4 > (55) 172.1804 > (55) 1 > (55) G > (55) 4 > (55) 1G4 > (55) Karson S. Putt > (55) 0.843802372348379 > <_ Caspase_3 Inhibition> (55) 15.6197627651621 > <_ Inhibition Thapsigargin toxicity> (55) -9.31589238634612 > <_ PARP PARG Inhibition> (55) 4.91137304189383 $$$$ Structure47 csChFnd70/04020615342D 14 13 0 0 0 0 0 0 0 0999 V2000 0.0000 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 1.4000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.6373 2.1000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.8497 1.4000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0622 2.1000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.2746 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 7 9 2 0 0 0 0 2 10 2 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 M END > (56) 56 > (56) C6H10O8 > (56) 210.1402 > (56) 1 > (56) H > (56) 4 > (56) 1H4 > (56) Karson S. Putt > (56) B6-2 > (56) 0.957327939834032 > <_ Caspase_3 Inhibition> (56) 4.26720601659679 > <_ Inhibition Thapsigargin toxicity> (56) -15.5148625471943 > <_ PARP PARG Inhibition> (56) 10.5626104498322 $$$$ Structure48 csChFnd70/04020615342D 16 17 0 0 0 0 0 0 0 0999 V2000 2.1003 3.2653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7002 3.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 0.8402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 0.8402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 2.0525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 2.0525 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.0002 4.4776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4124 1.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8124 1.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0501 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8124 2.7523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4139 2.7523 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8024 3.7422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4400 5.0945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1547 3.3799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 2 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 1 0 0 0 0 7 13 1 0 0 0 0 13 12 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 M END > (57) 57 > (57) C10H9N3O3 > (57) 219.1994 > (57) 1 > (57) I > (57) 4 > (57) 1I4 > (57) Karson S. Putt > (57) B4-1 > (57) 0.0424267718305912 > <_ Caspase_3 Inhibition> (57) 95.7573228169409 > <_ Inhibition Thapsigargin toxicity> (57) -17.4048928641474 > <_ PARP PARG Inhibition> (57) 7.07941358783446 $$$$ Structure49 csChFnd70/04020615342D 16 16 0 0 0 0 0 0 0 0999 V2000 4.8497 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5497 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9497 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6497 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9497 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5497 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8622 1.9124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0746 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 1.9124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2871 1.9124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2871 3.3124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4995 1.2124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 1.9124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 3.3124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 4 1 0 0 0 0 8 7 1 0 0 0 0 11 8 1 0 0 0 0 9 1 1 0 0 0 0 10 9 1 0 0 0 0 14 10 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 M END > (58) 58 > (58) C10H10O6 > (58) 226.1854 > (58) 1 > (58) J > (58) 4 > (58) 1J4 > (58) Karson S. Putt > (58) B1-3 > (58) 1.02567458447213 > <_ Caspase_3 Inhibition> (58) -2.56745844721298 > <_ Inhibition Thapsigargin toxicity> (58) -19.3556215545677 > <_ PARP PARG Inhibition> (58) 9.80427297613447 $$$$ Structure50 csChFnd70/04020615342D 13 13 0 0 0 0 0 0 0 0999 V2000 4.2000 2.4249 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2000 3.8249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3462 2.4249 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.0462 3.6373 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 3.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 3.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0462 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4462 1.2124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3462 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5 1 1 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 M END > (59) 59 > (59) C9H9BrO3 > (59) 245.0723 > (59) 1 > (59) K > (59) 4 > (59) 1K4 > (59) Karson S. Putt > (59) B8-2 > (59) 0.836807287266694 > <_ Caspase_3 Inhibition> (59) 16.3192712733306 > <_ Inhibition Thapsigargin toxicity> (59) -14.0015687851672 > <_ PARP PARG Inhibition> (59) 4.43080970055852 $$$$ Structure51 csChFnd70/04020615342D 14 14 0 0 0 0 0 0 0 0999 V2000 1.2124 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4871 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4871 0.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 9 5 1 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 12 11 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 M END > (60) 60 > (60) C12H16O2 > (60) 192.2572 > (60) 1 > (60) L > (60) 4 > (60) 1L4 > (60) Karson S. Putt > (60) B13-1 > (60) 0.888620659698393 > <_ Caspase_3 Inhibition> (60) 11.1379340301607 > <_ Inhibition Thapsigargin toxicity> (60) -9.72431706271445 > <_ PARP PARG Inhibition> (60) 8.88588100341279 $$$$ Structure52 csChFnd70/04020615342D 16 17 0 0 0 0 0 0 0 0999 V2000 2.4231 6.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4231 7.6984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6357 5.5994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2103 5.5994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6357 4.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.2991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2103 4.2002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4231 3.4982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8462 3.4982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8462 2.0989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0588 4.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0588 1.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2716 3.4982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0588 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2716 2.0989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4819 1.3993 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 7 4 2 0 0 0 0 8 5 2 0 0 0 0 9 5 1 0 0 0 0 10 9 2 0 0 0 0 11 9 1 0 0 0 0 12 10 1 0 0 0 0 13 11 2 0 0 0 0 14 12 1 0 0 0 0 15 12 2 0 0 0 0 16 15 1 0 0 0 0 7 8 1 0 0 0 0 13 15 1 0 0 0 0 M END > (61) 61 > (61) C12H14N4 > (61) 214.2694 > (61) 1 > (61) M > (61) 4 > (61) 1M4 > (61) Karson S. Putt > (61) C84 > (61) 0.950307983338726 > <_ Caspase_3 Inhibition> (61) 4.96920166612738 > <_ Inhibition Thapsigargin toxicity> (61) -18.0922126813481 > <_ PARP PARG Inhibition> (61) 2.26439337150139 $$$$ Structure53 csChFnd70/04020615342D 15 16 0 0 0 0 0 0 0 0999 V2000 4.7953 2.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0209 2.2155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5965 2.1692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0477 0.8158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2733 0.1391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4721 0.8621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4453 2.2619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2198 2.9386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3709 2.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1721 2.1228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1988 0.7231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4244 0.0464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6233 0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6976 0.1854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 2 1 0 0 0 0 3 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 3 1 0 0 0 0 6 14 1 0 0 0 0 11 15 1 0 0 0 0 M END > (62) 62 > (62) C13H14N2 > (62) 198.267 > (62) 1 > (62) N > (62) 4 > (62) 1N4 > (62) Karson S. Putt > (62) C85-1 > (62) 0.946347210719142 > <_ Caspase_3 Inhibition> (62) 5.36527892808584 > <_ Inhibition Thapsigargin toxicity> (62) -26.9825407872985 > <_ PARP PARG Inhibition> (62) 5.90789808994604 $$$$ Structure54 csChFnd70/04020615342D 20 20 0 0 0 0 0 0 0 0999 V2000 3.5449 4.8886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1449 4.8886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4449 3.6762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1449 2.4637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5449 2.4637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2449 3.6762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3449 2.4637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7449 4.8886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4449 6.1010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7449 7.3135 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.4449 8.5259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3449 7.3135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4449 1.2513 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.1673 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2513 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.6449 3.6762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3449 4.8886 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8449 8.5259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5449 9.7383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5449 7.3135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 13 1 0 0 0 0 6 16 1 0 0 0 0 16 7 2 0 0 0 0 8 17 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 18 11 1 0 0 0 0 10 12 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 16 17 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 M END > (63) 63 > (63) C13H16N2O5 > (63) 280.2798 > (63) 1 > (63) O > (63) 4 > (63) 1O4 > (63) Karson S. Putt > (63) B5-2 > (63) 0.978406462880171 > <_ Caspase_3 Inhibition> (63) 2.15935371198289 > <_ Inhibition Thapsigargin toxicity> (63) -7.06216773033457 > <_ PARP PARG Inhibition> (63) 0.880699596304369 $$$$ Structure55 csChFnd70/04020615342D 12 10 0 0 0 0 0 0 0 0999 V2000 4.8498 3.3601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6374 4.0601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 3.3601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.0601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 5.4601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.3601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8498 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6374 0.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 M END > (64) 64 > (64) C4H10N2O6 > (64) 182.1328 > (64) 1 > (64) P > (64) 4 > (64) 1P4 > (64) Karson S. Putt > (64) B2-1 > (64) 0.840133838838874 > <_ Caspase_3 Inhibition> (64) 15.9866161161125 > <_ Inhibition Thapsigargin toxicity> (64) -8.51163893790738 > <_ PARP PARG Inhibition> (64) 1.1251338788687 $$$$ Structure56 csChFnd70/04020615342D 15 14 0 0 0 0 0 0 0 0999 V2000 0.0000 4.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.7749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3315 2.3422 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1544 3.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3315 4.6076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6315 5.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3214 5.5975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8544 4.6874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3668 2.7749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6938 0.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0461 0.6276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7039 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4158 6.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6283 6.2669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2034 6.2669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 3 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 M END > (65) 65 > (65) C11H20O4 > (65) 216.2766 > (65) 1 > (65) A > (65) 5 > (65) 1A5 > (65) Karson S. Putt > (65) B10-3 > (65) 1.00457740786577 > <_ Caspase_3 Inhibition> (65) -0.457740786576952 > <_ Inhibition Thapsigargin toxicity> (65) -8.0882380288699 > <_ PARP PARG Inhibition> (65) 0.0159870131422467 $$$$ Structure57 csChFnd70/04020615342D 12 12 0 0 0 0 0 0 0 0999 V2000 2.4254 2.0989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4254 3.4982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6357 4.1978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2127 1.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6357 5.5971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8485 3.4982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2127 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8485 6.2967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0612 4.1978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0612 5.5971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2716 6.2967 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 3 2 0 0 0 0 6 3 1 0 0 0 0 7 4 2 0 0 0 0 8 4 1 0 0 0 0 9 5 1 0 0 0 0 10 6 2 0 0 0 0 11 9 2 0 0 0 0 12 11 1 0 0 0 0 10 11 1 0 0 0 0 M END > (66) 66 > (66) C8H7FO3 > (66) 170.1399 > (66) 1 > (66) B > (66) 5 > (66) 1B5 > (66) Karson S. Putt > (66) B1-3 > (66) 0.891729586401364 > <_ Caspase_3 Inhibition> (66) 10.8270413598636 > <_ Inhibition Thapsigargin toxicity> (66) -22.1686737876504 > <_ PARP PARG Inhibition> (66) -0.298740141425297 $$$$ Structure58 csChFnd70/04020615342D 15 14 0 0 0 0 0 0 0 0999 V2000 0.7000 3.6374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 1.2124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 3.6374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8001 4.8498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8001 2.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4376 2.6295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8376 2.6295 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.7375 3.8419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3375 3.8419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6375 2.6295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3375 1.4170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7375 1.4170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 9 1 0 0 0 0 M END > (67) 67 > (67) C10H12ClNO3 > (67) 229.6627 > (67) 1 > (67) C > (67) 5 > (67) 1C5 > (67) Karson S. Putt > (67) B3-3 > (67) 1.07438524805426 > <_ Caspase_3 Inhibition> (67) -7.43852480542605 > <_ Inhibition Thapsigargin toxicity> (67) -20.7964640717947 > <_ PARP PARG Inhibition> (67) 2.1250143456487 $$$$ Structure59 csChFnd70/04020615342D 26 27 0 0 0 0 0 0 0 0999 V2000 0.0000 6.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 7.2422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 6.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 7.2422 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2124 8.6422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 6.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 8.6422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 5.1422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9896 9.0046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6474 9.6322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3520 10.3569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8598 4.1523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2221 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2497 5.1422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7519 10.3569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0097 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7973 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5848 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5848 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7973 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0097 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4520 9.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8520 9.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5520 10.3569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8520 11.5693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4520 11.5693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 2 5 2 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 9 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 8 14 2 0 0 0 0 11 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 16 1 0 0 0 0 15 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 15 1 0 0 0 0 M END > (68) 68 > (68) C21H22O5 > (68) 354.4018 > (68) 1 > (68) D > (68) 5 > (68) 1D5 > (68) Karson S. Putt > (68) B10-1 > (68) 1.11358259592531 > <_ Caspase_3 Inhibition> (68) -11.358259592531 > <_ Inhibition Thapsigargin toxicity> (68) -25.8787130953021 > <_ PARP PARG Inhibition> (68) 3.29095770661794 $$$$ Structure60 csChFnd70/04020615342D 1 0 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 A 1 blank well M END > (69) 69 > (69) R > (69) 1 > (69) E > (69) 5 > (69) 1E5 > (69) Karson S. Putt > (69) B13-2 > (69) 0.934601685635315 > <_ Caspase_3 Inhibition> (69) 6.53983143646848 > <_ Inhibition Thapsigargin toxicity> (69) -10.9290111694429 > <_ PARP PARG Inhibition> (69) 4.90625529545232 $$$$ Structure61 csChFnd70/04020615342D 14 11 0 0 0 0 0 0 0 0999 V2000 1.2494 0.7080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4571 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6649 0.7080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2494 2.0824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8727 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2494 4.0814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4571 3.3733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6649 4.0814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2494 5.4557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.3733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8727 3.3733 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9985 2.0824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2479 2.0824 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 3 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 13 14 1 0 0 0 0 M END > (70) 70 > (70) C4H11ClN2O6 > (70) 218.5937 > (70) 1 > (70) F > (70) 5 > (70) 1F5 > (70) Karson S. Putt > (70) B2-1 > (70) 0.990431791367259 > <_ Caspase_3 Inhibition> (70) 0.956820863274114 > <_ Inhibition Thapsigargin toxicity> (70) -12.5159463404559 > <_ PARP PARG Inhibition> (70) 7.90190085675724 $$$$ Structure62 csChFnd70/04020615342D 1 0 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 A 1 ?C22H40N4O4? M END > (71) 71 > (71) R > (71) 1 > (71) G > (71) 5 > (71) 1G5 > (71) Karson S. Putt > (71) B3 > (71) 1.00110784566526 > <_ Caspase_3 Inhibition> (71) -0.110784566526045 > <_ Inhibition Thapsigargin toxicity> (71) -14.555540623403 > <_ PARP PARG Inhibition> (71) 10.4066950366264 $$$$ Structure63 csChFnd70/04020615342D 14 14 0 0 0 0 0 0 0 0999 V2000 3.5557 3.7433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5557 2.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7682 1.6433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9806 2.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9806 3.7433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7682 4.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3899 4.4899 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9899 4.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9899 5.8899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 M END > (72) 72 > (72) C10H9NO3 > (72) 191.186 > (72) 1 > (72) H > (72) 5 > (72) 1H5 > (72) Karson S. Putt > (72) B10-1 > (72) 1.08690178696042 > <_ Caspase_3 Inhibition> (72) -8.69017869604237 > <_ Inhibition Thapsigargin toxicity> (72) -4.6470766468215 > <_ PARP PARG Inhibition> (72) 14.0203217563917 $$$$ Structure64 csChFnd70/04020615342D 12 13 0 0 0 0 0 0 0 0999 V2000 0.0000 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 5.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 10 11 1 0 0 0 0 7 12 1 0 0 0 0 M END > (73) 73 > (73) C10H10N2 > (73) 158.2024 > (73) 1 > (73) I > (73) 5 > (73) 1I5 > (73) Karson S. Putt > (73) C85-3 > (73) 1.11970096367675 > <_ Caspase_3 Inhibition> (73) -11.9700963676749 > <_ Inhibition Thapsigargin toxicity> (73) -25.8689934211195 > <_ PARP PARG Inhibition> (73) 7.32338998609749 $$$$ Structure65 csChFnd70/04020615342D 22 22 0 0 0 0 0 0 0 0999 V2000 2.4249 3.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.6373 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.8497 3.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.6373 4.2000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2124 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.2000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.2000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4871 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4871 5.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4871 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4871 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 7 1 0 0 0 0 9 4 1 0 0 0 0 10 9 1 0 0 0 0 1 11 1 0 0 0 0 12 6 1 0 0 0 0 13 12 1 0 0 0 0 5 14 1 0 0 0 0 14 15 2 0 0 0 0 16 15 1 0 0 0 0 17 16 1 0 0 0 0 16 18 2 0 0 0 0 19 17 1 0 0 0 0 20 19 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 M END > (74) 74 > (74) C16H27BrClNO3 > (74) 396.7512 > (74) 1 > (74) J > (74) 5 > (74) 1J5 > (74) Karson S. Putt > (74) B2 > (74) 1.06865860506739 > <_ Caspase_3 Inhibition> (74) -6.86586050673881 > <_ Inhibition Thapsigargin toxicity> (74) -19.8344642785857 > <_ PARP PARG Inhibition> (74) 12.2898082069162 $$$$ Structure66 csChFnd70/04020615342D 8 7 0 0 0 0 0 0 0 0999 V2000 0.0000 3.4982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2127 4.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2127 5.5971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4254 3.4982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4254 2.0989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6381 1.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6381 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8508 2.0989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 M END > (75) 75 > (75) C4H7NO3 > (75) 117.1042 > (75) 1 > (75) K > (75) 5 > (75) 1K5 > (75) Karson S. Putt > (75) B3-3 > (75) 0.948946273442823 > <_ Caspase_3 Inhibition> (75) 5.10537265571766 > <_ Inhibition Thapsigargin toxicity> (75) -5.39573950975648 > <_ PARP PARG Inhibition> (75) 8.08794252810986 $$$$ Structure67 csChFnd70/04020615342D 15 15 0 0 0 0 0 0 0 0999 V2000 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 0.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4871 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7639 2.2258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8996 3.0445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9050 0.8329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 M END > (76) 76 > (76) C11H13NO3 > (76) 207.2286 > (76) 1 > (76) L > (76) 5 > (76) 1L5 > (76) Karson S. Putt > (76) B4-3 > (76) 0.911322042483484 > <_ Caspase_3 Inhibition> (76) 8.86779575165161 > <_ Inhibition Thapsigargin toxicity> (76) -14.0671765859 > <_ PARP PARG Inhibition> (76) 13.5213100050585 $$$$ Structure68 csChFnd70/04020615342D 15 15 0 0 0 0 0 0 0 0999 V2000 2.1000 2.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 1.7574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 1.7574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9000 2.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 4.1823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 4.1823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3000 2.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3000 4.3698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 2.9698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.7574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2900 1.9799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6422 2.3422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6322 1.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9845 1.7146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2698 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9 1 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 M END > (77) 77 > (77) C11H12O4 > (77) 208.2134 > (77) 1 > (77) M > (77) 5 > (77) 1M5 > (77) Karson S. Putt > (77) B10-1 > (77) 0.851898017482911 > <_ Caspase_3 Inhibition> (77) 14.8101982517089 > <_ Inhibition Thapsigargin toxicity> (77) -23.9797069567824 > <_ PARP PARG Inhibition> (77) 3.79832355027692 $$$$ Structure71 csChFnd70/04020615342D 7 6 0 0 0 0 0 0 0 0999 V2000 0.0000 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 M END > (78) 78 > (78) C4H9NO2 > (78) 103.1206 > (78) 1 > (78) N > (78) 5 > (78) 1N5 > (78) Karson S. Putt > (78) 0.862860093037584 > <_ Caspase_3 Inhibition> (78) 13.7139906962416 > <_ Inhibition Thapsigargin toxicity> (78) -54.332265822179 > <_ PARP PARG Inhibition> (78) 4.28952508925821 $$$$ Structure70 csChFnd70/04020615342D 5 4 0 0 0 0 0 0 0 0999 V2000 2.4249 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 M END > (79) 79 > (79) C2H3IO2 > (79) 185.949 > (79) 1 > (79) O > (79) 5 > (79) 1O5 > (79) Karson S. Putt > (79) B1-1 > (79) 0.723629919571775 > <_ Caspase_3 Inhibition> (79) 27.6370080428225 > <_ Inhibition Thapsigargin toxicity> (79) -80.525746350721 > <_ PARP PARG Inhibition> (79) 0.943992840715364 $$$$ Structure69 csChFnd70/04020615342D 6 5 0 0 0 0 0 0 0 0999 V2000 3.6374 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6374 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8498 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 M END > (80) 80 > (80) C3H5ClO2 > (80) 108.5243 > (80) 1 > (80) P > (80) 5 > (80) 1P5 > (80) Karson S. Putt > (80) B2-2 > (80) 0.84309975491351 > <_ Caspase_3 Inhibition> (80) 15.690024508649 > <_ Inhibition Thapsigargin toxicity> (80) -79.4895596566079 > <_ PARP PARG Inhibition> (80) 2.13404248280233 $$$$ Structure72 csChFnd70/04020615342D 14 8 0 0 0 0 0 0 0 0999 V2000 4.2000 3.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 3.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 3.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 3.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 3.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4000 3.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 1.8200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1524 2.1000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.3649 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9400 1.4000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 3 0 0 0 0 4 6 3 0 0 0 0 5 7 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 M END > (81) 81 > (81) C7H13NO2 > (81) 143.1852 > (81) 1 > (81) A > (81) 6 > (81) 1A6 > (81) Karson S. Putt > (81) B2-1 > (81) 1.07764340323897 > <_ Caspase_3 Inhibition> (81) -7.76434032389738 > <_ Inhibition Thapsigargin toxicity> (81) 1.67715829456417 > <_ PARP PARG Inhibition> (81) 0.139592112865002 $$$$ Structure73 csChFnd70/04020615342D 6 5 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6374 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6374 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8498 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 M END > (82) 82 > (82) C3H6O3 > (82) 90.0786 > (82) 1 > (82) B > (82) 6 > (82) 1B6 > (82) Karson S. Putt > (82) B4 > (82) 0.89045492645315 > <_ Caspase_3 Inhibition> (82) 10.954507354685 > <_ Inhibition Thapsigargin toxicity> (82) -12.0461290281789 > <_ PARP PARG Inhibition> (82) 0.453314580851959 $$$$ Structure74 csChFnd70/04020615342D 7 6 0 0 0 0 0 0 0 0999 V2000 4.8497 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 M END > (83) 83 > (83) C5H10O2 > (83) 102.1328 > (83) 1 > (83) C > (83) 6 > (83) 1C6 > (83) Karson S. Putt > (83) B4 > (83) 0.937567601709954 > <_ Caspase_3 Inhibition> (83) 6.24323982900457 > <_ Inhibition Thapsigargin toxicity> (83) -18.9391136797719 > <_ PARP PARG Inhibition> (83) 1.63150116699892 $$$$ Structure75 csChFnd70/04020615342D 25 24 0 0 0 0 0 0 0 0999 V2000 0.0000 4.6839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3165 5.1601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3872 4.2581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7037 4.7343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7744 3.8323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0909 4.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1616 3.4064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4781 3.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5488 2.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8653 3.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9360 2.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2525 3.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3232 2.1290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6397 2.6053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7103 1.7032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0269 2.1794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0975 1.2774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4141 1.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4847 0.8516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8012 1.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8719 0.4258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1884 0.9020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4343 2.2803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.2591 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.5756 0.4762 0.0000 K 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 24 1 0 0 0 0 22 23 2 0 0 0 0 24 25 1 0 0 0 0 M END > (84) 84 > (84) C22H43KO2 > (84) 378.6705 > (84) 1 > (84) D > (84) 6 > (84) 1D6 > (84) Karson S. Putt > (84) B16-3 > (84) 0.844728832505865 > <_ Caspase_3 Inhibition> (84) 15.5271167494135 > <_ Inhibition Thapsigargin toxicity> (84) -27.4653011350943 > <_ PARP PARG Inhibition> (84) 5.06868003781204 $$$$ Structure76 csChFnd70/04020615342D 12 11 0 0 0 0 0 0 0 0999 V2000 2.0989 6.8303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4982 6.8303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3992 5.6176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.6176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0989 4.4049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1978 5.6176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4982 4.4049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5971 5.6176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4881 3.4149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7881 2.2025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7781 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 1 3 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > (85) 85 > (85) C8H13NO3 > (85) 171.1956 > (85) 1 > (85) E > (85) 6 > (85) 1E6 > (85) Karson S. Putt > (85) B18-1 > (85) 0.88225357781071 > <_ Caspase_3 Inhibition> (85) 11.774642218929 > <_ Inhibition Thapsigargin toxicity> (85) -16.4144779010066 > <_ PARP PARG Inhibition> (85) 7.67812773300669 $$$$ Structure77 csChFnd70/04020615342D 24 23 0 0 0 0 0 0 0 0999 V2000 0.0000 4.0441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3212 4.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3829 3.5947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7040 4.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7658 3.1454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0869 3.6086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1486 2.6960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4697 3.1592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5314 2.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8526 2.7099 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 11.9143 1.7974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2354 2.2606 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 14.2972 1.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6183 1.8112 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 16.6800 0.8987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0012 1.3619 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 19.0629 0.4493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3841 0.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4458 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6435 2.2883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1120 4.0857 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 13.4949 3.6363 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 15.8777 3.1870 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 18.2606 2.7376 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 10 21 1 0 0 0 0 12 22 1 0 0 0 0 14 23 1 0 0 0 0 16 24 1 0 0 0 0 M END > (86) 86 > (86) C18H32Br4O2 > (86) 600.0656 > (86) 1 > (86) F > (86) 6 > (86) 1F6 > (86) Karson S. Putt > (86) B15-2 > (86) 0.882135438595998 > <_ Caspase_3 Inhibition> (86) 11.7864561404002 > <_ Inhibition Thapsigargin toxicity> (86) -17.9816265924335 > <_ PARP PARG Inhibition> (86) 6.65137826312043 $$$$ Structure78 csChFnd70/04020615342D 24 24 0 0 0 0 0 0 0 0999 V2000 2.5308 4.2000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7433 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9557 4.2000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.1681 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3806 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3809 6.2523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8058 6.2523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5930 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2306 6.2523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8054 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8054 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0179 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2303 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2303 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0179 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9557 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7433 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7433 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9557 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1681 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1681 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3806 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7329 2.4377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.9958 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 2 6 2 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 3 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 16 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > (87) 87 > (87) C18H15KO5 > (87) 350.4035 > (87) 1 > (87) G > (87) 6 > (87) 1G6 > (87) Karson S. Putt > (87) B16 > (87) 0.986570504402165 > <_ Caspase_3 Inhibition> (87) 1.34294955978353 > <_ Inhibition Thapsigargin toxicity> (87) -20.2794865036621 > <_ PARP PARG Inhibition> (87) 11.0577170133691 $$$$ Structure79 csChFnd70/04020615342D 9 8 0 0 0 0 0 0 0 0999 V2000 2.1000 3.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 2.4249 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 3.6373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 4.8497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 M END > (88) 88 > (88) C4H2Br2O3 > (88) 257.866 > (88) 1 > (88) H > (88) 6 > (88) 1H6 > (88) Karson S. Putt > (88) B17-2 > (88) 1.06492789302383 > <_ Caspase_3 Inhibition> (88) -6.4927893023826 > <_ Inhibition Thapsigargin toxicity> (88) -5.0713701789982 > <_ PARP PARG Inhibition> (88) 9.08627264200462 $$$$ Structure80 csChFnd70/04020615342D 13 12 0 0 0 0 0 0 0 0999 V2000 1.2124 3.5049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.2049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 4.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 3.5049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 5.6049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 6.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 5.6049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 7.7049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 5 7 2 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 M END > (89) 89 > (89) C6H8N2O3 > (89) 156.1408 > (89) 1 > (89) I > (89) 6 > (89) 1I6 > (89) Karson S. Putt > (89) B17-3 > (89) 0.935633849300703 > <_ Caspase_3 Inhibition> (89) 6.43661506992969 > <_ Inhibition Thapsigargin toxicity> (89) -13.9107195856642 > <_ PARP PARG Inhibition> (89) 7.16723470207413 $$$$ Structure81 csChFnd70/04020615342D 18 17 0 0 0 0 0 0 0 0999 V2000 16.9626 1.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7226 0.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4082 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3337 0.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0193 0.4157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9448 1.3132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6303 0.8313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5558 1.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2413 1.2470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1668 2.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8523 1.6627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7779 2.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4635 2.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3890 2.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0745 2.4941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.3915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8881 2.7586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2771 2.3429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 1 17 2 0 0 0 0 1 18 1 0 0 0 0 M END > (90) 90 > (90) C16H32O2 > (90) 256.4276 > (90) 1 > (90) J > (90) 6 > (90) 1J6 > (90) Karson S. Putt > (90) B16 > (90) 1.01379848446678 > <_ Caspase_3 Inhibition> (90) -1.37984844667844 > <_ Inhibition Thapsigargin toxicity> (90) 0.461058447723415 > <_ PARP PARG Inhibition> (90) 12.2921862752151 $$$$ Structure82 csChFnd70/04020615342D 31 31 0 0 0 0 0 0 0 0999 V2000 8.4000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3000 2.4249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7000 4.8497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7000 2.4249 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4000 3.6373 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8000 3.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8000 1.2124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 4.8497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 2.4249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7000 7.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3000 7.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3000 9.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4000 8.4871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 8.4871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7000 9.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 10.9119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4000 6.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8000 6.0622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6000 1.2124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 4 2 1 1 0 0 0 4 5 1 0 0 0 0 5 3 1 6 0 0 0 5 6 1 0 0 0 0 1 7 2 0 0 0 0 1 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 12 15 2 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 14 16 1 0 0 0 0 13 17 1 0 0 0 0 11 18 1 0 0 0 0 18 19 2 0 0 0 0 2 18 1 0 0 0 0 20 21 1 0 0 0 0 20 23 2 0 0 0 0 21 24 2 0 0 0 0 22 24 1 0 0 0 0 22 25 2 0 0 0 0 23 25 1 0 0 0 0 22 26 1 0 0 0 0 20 27 1 0 0 0 0 27 28 2 0 0 0 0 3 27 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 M END > (91) 91 > (91) C20H20O9 > (91) 404.3726 > (91) 1 > (91) K > (91) 6 > (91) 1K6 > (91) Karson S. Putt > (91) B15 > (91) 1.01062116137634 > <_ Caspase_3 Inhibition> (91) -1.06211613763439 > <_ Inhibition Thapsigargin toxicity> (91) -8.46799958443432 > <_ PARP PARG Inhibition> (91) 8.48150783808566 $$$$ Structure83 csChFnd70/04020615342D 6 5 0 0 0 0 0 0 0 0999 V2000 0.0000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.6124 1.9124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6124 3.3124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8249 1.2124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 4 1 0 0 0 0 2 3 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 M END > (92) 92 > (92) C3H3BrO2 > (92) 150.9595 > (92) 1 > (92) L > (92) 6 > (92) 1L6 > (92) Karson S. Putt > (92) B17-1 > (92) 0.925815858772727 > <_ Caspase_3 Inhibition> (92) 7.4184141227273 > <_ Inhibition Thapsigargin toxicity> (92) -14.0961372477503 > <_ PARP PARG Inhibition> (92) 11.476021232174 $$$$ Structure84 csChFnd70/04020615342D 20 21 0 0 0 0 0 0 0 0999 V2000 0.0000 3.7422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6356 2.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0337 2.4215 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7962 3.6201 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1606 4.8431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7625 4.9164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7510 4.6196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1151 4.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0699 5.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6430 6.6843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2964 6.9823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3416 5.9584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6693 1.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0673 1.1009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9068 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1953 3.6201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8309 2.3971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9061 4.8513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6329 7.6743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2060 9.0301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 3 13 1 0 0 0 0 4 16 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 7 1 0 0 0 0 10 19 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 19 20 1 0 0 0 0 M END > (93) 93 > (93) C15H18O5 > (93) 278.3042 > (93) 1 > (93) M > (93) 6 > (93) 1M6 > (93) Karson S. Putt > (93) B15 > (93) 0.839437439257404 > <_ Caspase_3 Inhibition> (93) 16.0562560742596 > <_ Inhibition Thapsigargin toxicity> (93) -10.4433250013575 > <_ PARP PARG Inhibition> (93) 4.70468778532111 $$$$ Structure85 csChFnd70/04020615342D 17 17 0 0 0 0 0 0 0 0999 V2000 2.1000 2.7116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 2.7116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 1.4991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.2867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9359 1.2067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1018 1.2108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8046 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2046 0.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9018 1.2210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1990 2.4281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7990 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 1.4991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1061 0.2762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3018 1.2210 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 12.0027 2.4350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0009 0.0101 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 6 1 0 0 0 0 9 15 1 0 0 0 0 3 5 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 M END > (94) 94 > (94) C10H8N2O5 > (94) 236.1836 > (94) 1 > (94) N > (94) 6 > (94) 1N6 > (94) Karson S. Putt > (94) B18-3 > (94) 0.992104393933463 > <_ Caspase_3 Inhibition> (94) 0.789560606653729 > <_ Inhibition Thapsigargin toxicity> (94) -19.9757962756291 > <_ PARP PARG Inhibition> (94) 6.82881066502868 $$$$ Structure86 csChFnd70/04020615342D 19 19 0 0 0 0 0 0 0 0999 V2000 2.1000 2.4695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 2.4695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 3.6820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 3.6820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 1.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.0446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 1.2571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7742 1.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4752 0.0466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8742 0.0461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5742 1.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8736 2.4713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4742 2.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 1.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1258 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5736 3.6837 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.8736 4.8963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9735 3.6837 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 1 14 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 8 1 0 0 0 0 12 17 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 M END > (95) 95 > (95) C10H8N2O5 > (95) 236.1836 > (95) 1 > (95) O > (95) 6 > (95) 1O6 > (95) Karson S. Putt > (95) B18-3 > (95) 0.992433940163968 > <_ Caspase_3 Inhibition> (95) 0.756605983603173 > <_ Inhibition Thapsigargin toxicity> (95) -19.0372526349119 > <_ PARP PARG Inhibition> (95) 2.44657270712224 $$$$ Structure87 csChFnd70/04020615342D 15 15 0 0 0 0 0 0 0 0999 V2000 4.2000 1.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 2.6552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 1.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 2.4676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 2.4676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 0.0428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 0.0428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1899 0.2653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 0.6276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9046 1.9799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2569 2.3422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2469 1.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5992 1.7146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8845 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 0 0 0 1 2 2 0 0 0 0 1 9 1 0 0 0 0 12 13 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 M END > (96) 96 > (96) C12H14O3 > (96) 206.2408 > (96) 1 > (96) P > (96) 6 > (96) 1P6 > (96) Karson S. Putt > (96) B13-1 > (96) 1.00646763530117 > <_ Caspase_3 Inhibition> (96) -0.646763530117365 > <_ Inhibition Thapsigargin toxicity> (96) -23.6537011502689 > <_ PARP PARG Inhibition> (96) 1.73660500518111 $$$$ Structure88 csChFnd70/04020615342D 15 16 0 0 0 0 0 0 0 0999 V2000 4.8413 4.1976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8413 2.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0538 2.0976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2662 2.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2662 4.1976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0538 4.8976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4744 4.8951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0538 6.2927 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6331 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4207 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2082 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2082 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4207 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6331 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 12 15 1 0 0 0 0 M END > (97) 97 > (97) C13H13NO > (97) 199.2518 > (97) 1 > (97) A > (97) 7 > (97) 1A7 > (97) Karson S. Putt > (97) C84 > (97) 1.04147414997662 > <_ Caspase_3 Inhibition> (97) -4.14741499766231 > <_ Inhibition Thapsigargin toxicity> (97) 2.89663027326419 > <_ PARP PARG Inhibition> (97) -0.0979276574714621 $$$$ Structure89 csChFnd70/04020615342D 12 11 0 0 0 0 0 0 0 0999 V2000 2.1000 3.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 3.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 4.8497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 4.8497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 1.2124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 1.2124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 2.4249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3000 1.2124 0.0000 K 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 1 5 1 0 0 0 0 2 9 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > (98) 98 > (98) C5H5KO4 > (98) 168.1821 > (98) 1 > (98) B > (98) 7 > (98) 1B7 > (98) Karson S. Putt > (98) B17-3 > (98) 1.02059459823947 > <_ Caspase_3 Inhibition> (98) -2.05945982394723 > <_ Inhibition Thapsigargin toxicity> (98) -13.9223732766484 > <_ PARP PARG Inhibition> (98) 0.718607979341863 $$$$ Structure90 csChFnd70/04020615342D 17 17 0 0 0 0 0 0 0 0999 V2000 7.2828 6.3046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0704 5.6047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8580 6.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8580 7.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0704 8.4046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0704 9.8045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4752 8.4046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0704 4.2047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8580 3.5048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6414 4.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4248 3.5048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4248 2.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6414 1.3975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8580 2.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2123 1.3999 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.2123 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0999 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 12 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 M END > (99) 99 > (99) C10H8N2O5 > (99) 236.1836 > (99) 1 > (99) C > (99) 7 > (99) 1C7 > (99) Karson S. Putt > (99) B18-3 > (99) 1.00065394236662 > <_ Caspase_3 Inhibition> (99) -0.065394236662191 > <_ Inhibition Thapsigargin toxicity> (99) -25.6103806616172 > <_ PARP PARG Inhibition> (99) 3.15313631661796 $$$$ Structure91 csChFnd70/04020615342D 22 23 0 0 0 0 0 0 0 0999 V2000 3.6415 4.2000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.6415 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8540 3.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.8540 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 3.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.1976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 1.3976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.0976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0664 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2788 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4913 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4913 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2788 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0664 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0664 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0664 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2788 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4291 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4291 7.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2167 5.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5 1 1 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 4 17 1 0 0 0 0 2 20 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 M END > (100) 100 > (100) C18H18O4 > (100) 298.3378 > (100) 1 > (100) D > (100) 7 > (100) 1D7 > (100) Karson S. Putt > (100) B16-1 > (100) 0.940614349878868 > <_ Caspase_3 Inhibition> (100) 5.93856501211318 > <_ Inhibition Thapsigargin toxicity> (100) -83.6327691376541 > <_ PARP PARG Inhibition> (100) 4.77444847382403 $$$$ Structure92 csChFnd70/04020615342D 8 7 0 0 0 0 0 0 0 0999 V2000 4.8497 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4249 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 6 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 2 0 0 0 0 1 8 1 0 0 0 0 M END > (101) 101 > (101) C5H11NO2 > (101) 117.1474 > (101) 1 > (101) E > (101) 7 > (101) 1E7 > (101) Karson S. Putt > (101) B4 > (101) 0.960555005751711 > <_ Caspase_3 Inhibition> (101) 3.94449942482886 > <_ Inhibition Thapsigargin toxicity> (101) -20.3682033256659 > <_ PARP PARG Inhibition> (101) 7.40871990281989 $$$$ Structure93 csChFnd70/04020615342D 9 8 0 0 0 0 0 0 0 0999 V2000 2.1000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5049 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2049 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5049 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6049 1.2124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3049 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 M END > (102) 102 > (102) C5H7NO3 > (102) 129.1152 > (102) 1 > (102) F > (102) 7 > (102) 1F7 > (102) Karson S. Putt > (102) B18-3 > (102) 0.920107869346074 > <_ Caspase_3 Inhibition> (102) 7.9892130653926 > <_ Inhibition Thapsigargin toxicity> (102) -83.6577129953779 > <_ PARP PARG Inhibition> (102) 8.92406512846407 $$$$ Structure94 csChFnd70/04020615342D 16 16 0 0 0 0 0 0 0 0999 V2000 2.4249 7.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 6.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 8.4010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 7.0010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 4.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4246 4.2009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8505 4.2000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 6.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.8054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 7.0010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8505 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6381 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6381 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8505 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0629 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0629 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 1 8 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 M END > (103) 103 > (103) C10H9NO3 > (103) 191.186 > (103) 1 > (103) G > (103) 7 > (103) 1G7 > (103) Karson S. Putt > (103) B18-2 > (103) 0.876029506551361 > <_ Caspase_3 Inhibition> (103) 12.3970493448639 > <_ Inhibition Thapsigargin toxicity> (103) -15.445485893207 > <_ PARP PARG Inhibition> (103) 12.3055618737328 $$$$ Structure95 csChFnd70/04020615342D 15 15 0 0 0 0 0 0 0 0999 V2000 3.6373 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 4.9000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0622 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 2.8000 0.0000 Na 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 6 4 1 0 0 0 0 1 10 1 0 0 0 0 3 5 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 M END > (104) 104 > (104) C12H15NaO2 > (104) 214.23907 > (104) 1 > (104) H > (104) 7 > (104) 1H7 > (104) Karson S. Putt > (104) B13-1 > (104) 1.02652643038874 > <_ Caspase_3 Inhibition> (104) -2.65264303887358 > <_ Inhibition Thapsigargin toxicity> (104) -16.9404808808802 > <_ PARP PARG Inhibition> (104) 10.9254834173997 $$$$ Structure96 csChFnd70/04020615342D 16 16 0 0 0 0 0 0 0 0999 V2000 1.2124 5.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4291 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6458 4.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6458 5.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4291 6.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8582 6.3073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8582 7.7073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0706 5.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4291 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2167 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0042 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2167 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8582 3.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4291 7.7097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 3 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 4 14 1 0 0 0 0 2 15 1 0 0 0 0 6 16 1 0 0 0 0 M END > (105) 105 > (105) C13H16O3 > (105) 220.2676 > (105) 1 > (105) I > (105) 7 > (105) 1I7 > (105) Karson S. Putt > (105) B13-2 > (105) 1.02761455473478 > <_ Caspase_3 Inhibition> (105) -2.76145547347765 > <_ Inhibition Thapsigargin toxicity> (105) -81.5757191133177 > <_ PARP PARG Inhibition> (105) 11.9143560680135 $$$$ Structure97 csChFnd70/04020615342D 14 14 0 0 0 0 0 0 0 0999 V2000 2.1000 4.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5049 4.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2049 3.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 3.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 2.4249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.6373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5049 2.4249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6049 3.6373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3049 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6049 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3049 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7049 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4049 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7049 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 M END > (106) 106 > (106) C10H9NO3 > (106) 191.186 > (106) 1 > (106) J > (106) 7 > (106) 1J7 > (106) Karson S. Putt > (106) B18-3 > (106) 1.0097320083393 > <_ Caspase_3 Inhibition> (106) -0.973200833929714 > <_ Inhibition Thapsigargin toxicity> (106) 11.2601123663762 > <_ PARP PARG Inhibition> (106) 8.03645301135839 $$$$ Structure98 csChFnd70/04020615342D 20 20 0 0 0 0 0 0 0 0999 V2000 0.0000 10.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 8.9966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3360 8.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1618 9.6991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3360 10.8356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5618 9.6991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2617 8.4867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5618 7.2743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2617 6.0620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5618 4.8495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2617 3.6372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5618 2.4248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2617 1.2123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5618 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5618 11.6892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3158 12.4086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7741 12.3892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9140 10.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2763 11.4136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9039 9.0715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 M END > (107) 107 > (107) C16H28O4 > (107) 284.3948 > (107) 1 > (107) K > (107) 7 > (107) 1K7 > (107) Karson S. Putt > (107) B14-3 > (107) 1.05702500134488 > <_ Caspase_3 Inhibition> (107) -5.70250013448762 > <_ Inhibition Thapsigargin toxicity> (107) -18.6382996818542 > <_ PARP PARG Inhibition> (107) 12.2110609846524 $$$$ Structure99 csChFnd70/04020615342D 17 17 0 0 0 0 0 0 0 0999 V2000 0.0000 6.9881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 6.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 6.9881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6374 6.2880 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8498 6.9881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0623 6.2880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.8928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6374 4.8928 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8456 4.1952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8456 2.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0539 4.8928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6332 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6332 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8456 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0581 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0581 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8498 8.3832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 2 7 2 0 0 0 0 4 8 1 1 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 10 1 0 0 0 0 5 17 2 0 0 0 0 M END > (108) 108 > (108) C11H11NO5 > (108) 237.2116 > (108) 1 > (108) L > (108) 7 > (108) 1L7 > (108) Karson S. Putt > (108) B11 > (108) 0.962569590255237 > <_ Caspase_3 Inhibition> (108) 3.74304097447626 > <_ Inhibition Thapsigargin toxicity> (108) -19.4468178852915 > <_ PARP PARG Inhibition> (108) 7.27182528444735 $$$$ Structure100 csChFnd70/04020615342D 16 16 0 0 0 0 0 0 0 0999 V2000 2.1000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7377 3.7772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8623 3.7772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 1.2124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2101 0.2225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4000 3.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7000 4.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3000 4.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 3.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 1 14 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 8 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 M END > (109) 109 > (109) C10H15NO3 > (109) 197.2334 > (109) 1 > (109) M > (109) 7 > (109) 1M7 > (109) Karson S. Putt > (109) B18-1 > (109) 0.84906889418321 > <_ Caspase_3 Inhibition> (109) 15.093110581679 > <_ Inhibition Thapsigargin toxicity> (109) -23.6513208218976 > <_ PARP PARG Inhibition> (109) 4.56048366471763 $$$$ Structure101 csChFnd70/04020615342D 17 17 0 0 0 0 0 0 0 0999 V2000 1.1917 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1917 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4041 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6166 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6166 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4041 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4041 4.2000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7564 4.5623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8290 2.8000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.8290 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0414 2.1000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.2934 5.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4762 6.4403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.5165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1188 5.9146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1288 6.9046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4711 6.2770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 5 9 1 0 0 0 0 7 12 1 0 0 0 0 7 8 1 0 0 0 0 8 15 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 M END > (110) 110 > (110) C10H9NO6 > (110) 239.1842 > (110) 1 > (110) N > (110) 7 > (110) 1N7 > (110) Karson S. Putt > (110) B11-1 > (110) 0.942473488047242 > <_ Caspase_3 Inhibition> (110) 5.7526511952758 > <_ Inhibition Thapsigargin toxicity> (110) -83.5612105159932 > <_ PARP PARG Inhibition> (110) 6.40672979825354 $$$$ Structure102 csChFnd70/04020615342D 13 12 0 0 0 0 0 0 0 0999 V2000 2.2119 2.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5814 2.3189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8970 3.9741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6846 3.1808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8963 0.9548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2657 0.6637 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8724 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4398 1.4262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3666 2.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8092 1.1351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3694 1.4919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6843 0.1278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.7830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 1 11 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 M END > (111) 111 > (111) C7H11NO3 > (111) 157.1688 > (111) 1 > (111) O > (111) 7 > (111) 1O7 > (111) Karson S. Putt > (111) B18-1 > (111) 0.862524328953661 > <_ Caspase_3 Inhibition> (111) 13.7475671046339 > <_ Inhibition Thapsigargin toxicity> (111) -83.0039657262468 > <_ PARP PARG Inhibition> (111) 1.83183222373683 $$$$ Structure103 csChFnd70/04020615342D 16 15 0 0 0 0 0 0 0 0999 V2000 1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 0.7000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0622 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 0.3792 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 7 1 0 0 0 0 4 10 1 0 0 0 0 1 6 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 M END > (112) 112 > (112) C13H17NaO2 > (112) 228.26587 > (112) 1 > (112) P > (112) 7 > (112) 1P7 > (112) Karson S. Putt > (112) B13-2 > (112) 1.0167457469812 > <_ Caspase_3 Inhibition> (112) -1.67457469811966 > <_ Inhibition Thapsigargin toxicity> (112) -81.478968683061 > <_ PARP PARG Inhibition> (112) 2.30037973324675 $$$$ Structure104 csChFnd70/04020615342D 15 15 0 0 0 0 0 0 0 0999 V2000 0.7000 4.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 4.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 6.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 3.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 3.6373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 2.4249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 3.6373 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 14 15 1 0 0 0 0 M END > (113) 113 > (113) C12H14ClNO > (113) 223.7017 > (113) 1 > (113) A > (113) 8 > (113) 1A8 > (113) Karson S. Putt > (113) B18-2 > (113) 0.936187238253834 > <_ Caspase_3 Inhibition> (113) 6.3812761746166 > <_ Inhibition Thapsigargin toxicity> (113) 5.03957047966345 > <_ PARP PARG Inhibition> (113) 0.480388664857415 $$$$ Structure105 csChFnd70/04020615342D 16 16 0 0 0 0 0 0 0 0999 V2000 3.6373 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 3.5000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.2124 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 5.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 4.9000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 14 1 0 0 0 0 3 12 1 0 0 0 0 7 13 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 M END > (114) 114 > (114) C11H11NO3 > (114) 205.2128 > (114) 1 > (114) B > (114) 8 > (114) 1B8 > (114) Karson S. Putt > (114) B19 > (114) 1.02140913703565 > <_ Caspase_3 Inhibition> (114) -2.14091370356506 > <_ Inhibition Thapsigargin toxicity> (114) -34.5320993479636 > <_ PARP PARG Inhibition> (114) 0.0647442222505123 $$$$ Structure106 csChFnd70/04020615342D 18 18 0 0 0 0 0 0 0 0999 V2000 2.1000 2.5647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 2.5647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 1.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 1.3523 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.8377 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3000 2.5647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7000 2.5647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4000 3.7772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7000 4.9896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3000 4.9896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 3.7772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4000 6.2020 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3000 0.1399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 3.7772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 3.7772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 1.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 0.1399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.3523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 6 1 0 0 0 0 9 12 1 0 0 0 0 4 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 M END > (115) 115 > (115) C10H8ClNO3 > (115) 225.6311 > (115) 1 > (115) C > (115) 8 > (115) 1C8 > (115) Karson S. Putt > (115) B18-2 > (115) 1.14710304363672 > <_ Caspase_3 Inhibition> (115) -14.7103043636725 > <_ Inhibition Thapsigargin toxicity> (115) -19.9184204438469 > <_ PARP PARG Inhibition> (115) 2.44298406576476 $$$$ Structure107 csChFnd70/04020615342D 18 18 0 0 0 0 0 0 0 0999 V2000 1.2124 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4874 4.1523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2020 2.4377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1920 3.4276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5444 3.0653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2444 4.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5967 3.9153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2967 2.7029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5866 4.9053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 4 18 1 0 0 0 0 M END > (116) 116 > (116) C15H20O3 > (116) 248.3212 > (116) 1 > (116) D > (116) 8 > (116) 1D8 > (116) Karson S. Putt > (116) B14-3 > (116) 1.01805149619644 > <_ Caspase_3 Inhibition> (116) -1.80514961964375 > <_ Inhibition Thapsigargin toxicity> (116) -15.7420351361263 > <_ PARP PARG Inhibition> (116) 5.06294116636523 $$$$ Structure108 csChFnd70/04020615342D 27 29 0 0 0 0 0 0 0 0999 V2000 0.0000 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 1.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4871 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 4.2000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.8497 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 6.3000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2746 5.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 7.7000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2746 8.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 8.4000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8497 9.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 7.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 6.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 4.2000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 4 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 6 0 0 0 14 16 1 0 0 0 0 16 17 1 6 0 0 0 16 18 1 0 0 0 0 18 19 1 6 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 11 22 2 0 0 0 0 22 23 1 0 0 0 0 9 23 1 0 0 0 0 23 24 2 0 0 0 0 5 25 1 0 0 0 0 25 26 2 0 0 0 0 2 26 1 0 0 0 0 26 27 1 0 0 0 0 M END > (117) 117 > (117) C17H20N4O6 > (117) 376.3682 > (117) 1 > (117) E > (117) 8 > (117) 1E8 > (117) Karson S. Putt > (117) C64-3 > (117) 0.838828089623634 > <_ Caspase_3 Inhibition> (117) 16.1171910376366 > <_ Inhibition Thapsigargin toxicity> (117) -13.4316289107741 > <_ PARP PARG Inhibition> (117) 9.64890274866973 $$$$ Structure109 csChFnd70/04020615342D 13 14 0 0 0 0 0 0 0 0999 V2000 2.8000 1.2124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 3.6373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 1 7 1 0 0 0 0 M END > (118) 118 > (118) C11H16N2 > (118) 176.2608 > (118) 1 > (118) F > (118) 8 > (118) 1F8 > (118) Karson S. Putt > (118) C68 > (118) 0.884833986974172 > <_ Caspase_3 Inhibition> (118) 11.5166013025828 > <_ Inhibition Thapsigargin toxicity> (118) -0.49806511537029 > <_ PARP PARG Inhibition> (118) 5.32880845199982 $$$$ Structure110 csChFnd70/04020615342D 18 20 0 0 0 0 0 0 0 0999 V2000 4.9000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 1.2124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 1.2124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 8 1 0 0 0 0 7 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 7 1 0 0 0 0 M END > (119) 119 > (119) C16H18N2 > (119) 238.3316 > (119) 1 > (119) G > (119) 8 > (119) 1G8 > (119) Karson S. Putt > (119) C67 > (119) 0.877546662782413 > <_ Caspase_3 Inhibition> (119) 12.2453337217587 > <_ Inhibition Thapsigargin toxicity> (119) -23.1640973584058 > <_ PARP PARG Inhibition> (119) 12.842672838008 $$$$ Structure111 csChFnd70/04020615342D 8 7 0 0 0 0 0 0 0 0999 V2000 4.6472 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0472 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7472 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0472 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6472 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9472 1.2124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5472 1.2124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8746 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 M END > (120) 120 > (120) C5H12BrN > (120) 166.0605 > (120) 1 > (120) H > (120) 8 > (120) 1H8 > (120) Karson S. Putt > (120) C68-3 > (120) 0.832467225589346 > <_ Caspase_3 Inhibition> (120) 16.7532774410654 > <_ Inhibition Thapsigargin toxicity> (120) -16.5773320337401 > <_ PARP PARG Inhibition> (120) 10.7601026455297 $$$$ Structure112 csChFnd70/04020615342D 18 19 0 0 0 0 0 0 0 0999 V2000 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8811 4.7931 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 12 1 0 0 0 0 M END > (121) 121 > (121) C16H16BrN > (121) 302.2131 > (121) 1 > (121) I > (121) 8 > (121) 1I8 > (121) Karson S. Putt > (121) C64-3 > (121) 0.887345999750175 > <_ Caspase_3 Inhibition> (121) 11.2654000249825 > <_ Inhibition Thapsigargin toxicity> (121) -22.225355356991 > <_ PARP PARG Inhibition> (121) 14.733941705594 $$$$ Structure113 csChFnd70/04020615342D 14 15 0 0 0 0 0 0 0 0999 V2000 1.2124 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 2 11 1 0 0 0 0 10 12 1 0 0 0 0 9 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > (122) 122 > (122) C10H8ClNO2 > (122) 209.6317 > (122) 1 > (122) J > (122) 8 > (122) 1J8 > (122) Karson S. Putt > (122) C61-2 > (122) 0.880363350375308 > <_ Caspase_3 Inhibition> (122) 11.9636649624692 > <_ Inhibition Thapsigargin toxicity> (122) -11.8960691604408 > <_ PARP PARG Inhibition> (122) 14.5853605365342 $$$$ Structure114 csChFnd70/04020615342D 13 14 0 0 0 0 0 0 0 0999 V2000 4.8498 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6374 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6374 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8498 2.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0623 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2748 2.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4872 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4872 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2748 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0623 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 1 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 2 11 1 0 0 0 0 M END > (123) 123 > (123) C11H11NO > (123) 173.214 > (123) 1 > (123) K > (123) 8 > (123) 1K8 > (123) Karson S. Putt > (123) C62 > (123) 0.832958436008418 > <_ Caspase_3 Inhibition> (123) 16.7041563991582 > <_ Inhibition Thapsigargin toxicity> (123) -19.3524973735804 > <_ PARP PARG Inhibition> (123) 15.3185829625886 $$$$ Structure115 csChFnd70/04020615342D 16 18 0 0 0 0 0 0 0 0999 V2000 0.0000 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 4.2000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 5.6000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 6 15 1 0 0 0 0 3 16 1 0 0 0 0 M END > (124) 124 > (124) C13H7Cl2N > (124) 248.111 > (124) 1 > (124) L > (124) 8 > (124) 1L8 > (124) Karson S. Putt > (124) C64 > (124) 0.86837532900865 > <_ Caspase_3 Inhibition> (124) 13.162467099135 > <_ Inhibition Thapsigargin toxicity> (124) -22.7735251448219 > <_ PARP PARG Inhibition> (124) 18.9820187279255 $$$$ Structure116 csChFnd70/04020615342D 18 20 0 0 0 0 0 0 0 0999 V2000 1.3523 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3523 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5647 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7772 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7772 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5647 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9896 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2020 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2020 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9896 4.2000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.8623 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9896 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.6020 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3020 2.2876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7021 2.2876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4021 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7021 4.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3020 4.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 1 11 1 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 M END > (125) 125 > (125) C15H9Cl2N > (125) 274.1488 > (125) 1 > (125) M > (125) 8 > (125) 1M8 > (125) Karson S. Putt > (125) C63-1 > (125) 0.820025300924059 > <_ Caspase_3 Inhibition> (125) 17.9974699075941 > <_ Inhibition Thapsigargin toxicity> (125) -28.3013418853242 > <_ PARP PARG Inhibition> (125) 9.59952875029872 $$$$ Structure117 csChFnd70/04020615342D 13 14 0 0 0 0 0 0 0 0999 V2000 1.2124 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 4.2000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2225 1.1101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 7 13 1 0 0 0 0 M END > (126) 126 > (126) C12H13N > (126) 171.2414 > (126) 1 > (126) N > (126) 8 > (126) 1N8 > (126) Karson S. Putt > (126) C63-1 > (126) 0.897524625775696 > <_ Caspase_3 Inhibition> (126) 10.2475374224304 > <_ Inhibition Thapsigargin toxicity> (126) -42.5333748072492 > <_ PARP PARG Inhibition> (126) 12.6576436103818 $$$$ Structure118 csChFnd70/04020615342D 13 14 0 0 0 0 0 0 0 0999 V2000 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6331 2.7976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8413 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8413 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0538 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2662 0.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2662 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0538 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 8 1 0 0 0 0 M END > (127) 127 > (127) C10H20N2O > (127) 184.2808 > (127) 1 > (127) O > (127) 8 > (127) 1O8 > (127) Karson S. Putt > (127) C64-2 > (127) 0.861815493665389 > <_ Caspase_3 Inhibition> (127) 13.8184506334611 > <_ Inhibition Thapsigargin toxicity> (127) -30.0041197037384 > <_ PARP PARG Inhibition> (127) 3.83483916498681 $$$$ Structure119 csChFnd70/04020615342D 18 20 0 0 0 0 0 0 0 0999 V2000 0.0000 4.1928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.7928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.0927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.7928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 4.1928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.8928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6374 2.0927 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8498 2.7928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8498 4.1928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6374 4.8928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0623 2.0927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2747 2.7928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2747 4.1928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0623 4.8928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0623 6.2879 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.4829 2.0951 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.6976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4207 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 14 15 1 0 0 0 0 12 16 1 0 0 0 0 3 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > (128) 128 > (128) C14H9Cl2NO > (128) 278.1372 > (128) 1 > (128) P > (128) 8 > (128) 1P8 > (128) Karson S. Putt > (128) C64-3 > (128) 1.06750208433388 > <_ Caspase_3 Inhibition> (128) -6.75020843338838 > <_ Inhibition Thapsigargin toxicity> (128) -82.5368758735619 > <_ PARP PARG Inhibition> (128) 3.30785549476686 $$$$ Structure120 csChFnd70/04020615342D 14 15 0 0 0 0 0 0 0 0999 V2000 2.4166 3.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4166 2.0951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6290 1.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8414 2.0951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8414 3.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6290 4.1952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0539 1.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2664 2.0951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2664 3.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0539 4.1952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4746 4.1928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0539 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2082 4.1928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 9 11 1 0 0 0 0 7 12 1 0 0 0 0 1 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > (129) 129 > (129) C11H11NO2 > (129) 189.2134 > (129) 1 > (129) A > (129) 9 > (129) 1A9 > (129) Karson S. Putt > (129) C62-2 > (129) 1.07896158816104 > <_ Caspase_3 Inhibition> (129) -7.8961588161037 > <_ Inhibition Thapsigargin toxicity> (129) -6.4542417823502 > <_ PARP PARG Inhibition> (129) 0.474959975994513 $$$$ Structure121 csChFnd70/04020615342D 12 12 0 0 0 0 0 0 0 0999 V2000 0.0000 3.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 1.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 3.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.2001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6332 4.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6332 5.5965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8456 3.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6374 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6374 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8498 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 4 10 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 M END > (130) 130 > (130) C6H4N2O4 > (130) 168.1086 > (130) 1 > (130) B > (130) 9 > (130) 1B9 > (130) Karson S. Putt > (130) B36-1 > (130) 0.912211195520531 > <_ Caspase_3 Inhibition> (130) 8.77888044794694 > <_ Inhibition Thapsigargin toxicity> (130) -16.8195304455156 > <_ PARP PARG Inhibition> (130) 1.19064328397879 $$$$ Structure122 csChFnd70/04020615342D 11 12 0 0 0 0 0 0 0 0999 V2000 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6374 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8498 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8498 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6374 2.8001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0581 2.7977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 9 11 1 0 0 0 0 M END > (131) 131 > (131) C10H9N > (131) 143.1878 > (131) 1 > (131) C > (131) 9 > (131) 1C9 > (131) Karson S. Putt > (131) C61 > (131) 0.92670501180977 > <_ Caspase_3 Inhibition> (131) 7.32949881902301 > <_ Inhibition Thapsigargin toxicity> (131) -16.8759144738098 > <_ PARP PARG Inhibition> (131) 2.38420131553703 $$$$ Structure123 csChFnd70/04020615342D 13 14 0 0 0 0 0 0 0 0999 V2000 3.6318 2.8187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8496 2.1281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8604 0.7281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6534 0.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4356 0.7094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2286 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0108 0.6906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2070 2.7999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4248 2.1093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0783 0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3182 3.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2303 1.8956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 1 10 1 0 0 0 0 5 10 2 0 0 0 0 3 11 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 M END > (132) 132 > (132) C12H15N > (132) 173.2572 > (132) 1 > (132) D > (132) 9 > (132) 1D9 > (132) Karson S. Putt > (132) C69-1 > (132) 0.881196542731706 > <_ Caspase_3 Inhibition> (132) 11.8803457268294 > <_ Inhibition Thapsigargin toxicity> (132) -18.7899464351731 > <_ PARP PARG Inhibition> (132) 5.74587061943128 $$$$ Structure124 csChFnd70/04020615342D 15 14 0 0 0 0 0 0 0 0999 V2000 0.0000 3.8231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3523 4.1854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3422 3.1955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6945 3.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6844 2.5679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0367 2.9303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0266 1.9403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3789 2.3027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3689 1.3127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7212 1.6751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7111 0.6851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0774 0.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0674 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4197 0.3623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4398 2.3422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 12 15 2 0 0 0 0 M END > (133) 133 > (133) C14H27N > (133) 209.374 > (133) 1 > (133) E > (133) 9 > (133) 1E9 > (133) Karson S. Putt > (133) C69-3 > (133) 0.901889558866675 > <_ Caspase_3 Inhibition> (133) 9.81104411333248 > <_ Inhibition Thapsigargin toxicity> (133) -18.0837327615255 > <_ PARP PARG Inhibition> (133) 8.26456148160698 $$$$ Structure125 csChFnd70/04020615342D 10 10 0 0 0 0 0 0 0 0999 V2000 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6332 2.7977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8414 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6332 4.1928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8456 3.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 M END > (134) 134 > (134) C9H13N > (134) 135.2084 > (134) 1 > (134) F > (134) 9 > (134) 1F9 > (134) Karson S. Putt > (134) C59 > (134) 0.919971076571147 > <_ Caspase_3 Inhibition> (134) 8.00289234288534 > <_ Inhibition Thapsigargin toxicity> (134) -20.2627250247145 > <_ PARP PARG Inhibition> (134) 8.40641892396235 $$$$ Structure126 csChFnd70/04020615342D 16 17 0 0 0 0 0 0 0 0999 V2000 3.6248 3.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6248 2.0951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8372 1.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0497 2.0951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0497 3.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8372 4.1952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 1.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4746 2.0951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4746 3.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 4.1952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4166 1.3976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2082 2.0951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.3976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8370 4.8475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8746 3.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 10 5 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 10 9 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 7 16 1 0 0 0 0 M END > (135) 135 > (135) C14H19NO > (135) 217.3102 > (135) 1 > (135) G > (135) 9 > (135) 1G9 > (135) Karson S. Putt > (135) C68-1 > (135) 0.939998782391682 > <_ Caspase_3 Inhibition> (135) 6.0001217608318 > <_ Inhibition Thapsigargin toxicity> (135) -4.78870618491133 > <_ PARP PARG Inhibition> (135) 14.9426426006866 $$$$ Structure127 csChFnd70/04020615342D 10 11 0 0 0 0 0 0 0 0999 V2000 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6374 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8498 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8498 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6374 2.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 M END > (136) 136 > (136) C9H7N > (136) 129.161 > (136) 1 > (136) H > (136) 9 > (136) 1H9 > (136) Karson S. Putt > (136) C64-1 > (136) 0.857301332092673 > <_ Caspase_3 Inhibition> (136) 14.2698667907327 > <_ Inhibition Thapsigargin toxicity> (136) -21.3448818104976 > <_ PARP PARG Inhibition> (136) 15.7372195520425 $$$$ Structure128 csChFnd70/04020615342D 11 12 0 0 0 0 0 0 0 0999 V2000 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6374 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8498 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8498 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6374 2.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6374 4.1952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 10 11 1 0 0 0 0 M END > (137) 137 > (137) C10H9N > (137) 143.1878 > (137) 1 > (137) I > (137) 9 > (137) 1I9 > (137) Karson S. Putt > (137) C64-1 > (137) 0.924447931023423 > <_ Caspase_3 Inhibition> (137) 7.55520689765767 > <_ Inhibition Thapsigargin toxicity> (137) -33.331471635536 > <_ PARP PARG Inhibition> (137) 10.4396622495863 $$$$ Structure129 csChFnd70/04020615342D 14 15 0 0 0 0 0 0 0 0999 V2000 0.0000 4.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.7977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.0976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 2.7977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 4.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.8977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6332 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8414 2.7977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0497 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0497 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4746 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4746 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 2.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 9 1 0 0 0 0 M END > (138) 138 > (138) C12H24N2 > (138) 196.335 > (138) 1 > (138) J > (138) 9 > (138) 1J9 > (138) Karson S. Putt > (138) C65 > (138) 0.91430661211833 > <_ Caspase_3 Inhibition> (138) 8.56933878816705 > <_ Inhibition Thapsigargin toxicity> (138) -18.3929770890915 > <_ PARP PARG Inhibition> (138) 12.6150859401626 $$$$ Structure130 csChFnd70/04020615342D 9 9 0 0 0 0 0 0 0 0999 V2000 0.0000 2.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 0.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 2.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6332 0.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8414 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0498 0.0024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 M END > (139) 139 > (139) C7H15NO > (139) 129.2016 > (139) 1 > (139) K > (139) 9 > (139) 1K9 > (139) Karson S. Putt > (139) C68-3 > (139) 1.1104239263951 > <_ Caspase_3 Inhibition> (139) -11.0423926395096 > <_ Inhibition Thapsigargin toxicity> (139) -23.9984520427061 > <_ PARP PARG Inhibition> (139) 9.51848983899155 $$$$ Structure131 csChFnd70/04020615342D 8 8 0 0 0 0 0 0 0 0999 V2000 1.2082 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2082 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4207 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6331 0.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6331 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4207 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8413 0.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 1 8 1 0 0 0 0 M END > (140) 140 > (140) C6H14N2 > (140) 114.19 > (140) 1 > (140) L > (140) 9 > (140) 1L9 > (140) Karson S. Putt > (140) C67 > (140) 0.964776928214349 > <_ Caspase_3 Inhibition> (140) 3.52230717856511 > <_ Inhibition Thapsigargin toxicity> (140) -24.2158057771065 > <_ PARP PARG Inhibition> (140) 12.498916928673 $$$$ Structure132 csChFnd70/04020615342D 54 52 0 0 0 0 0 0 0 0999 V2000 8.4870 8.4870 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.4870 7.0870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0870 8.4870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 9.8870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8870 8.4870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5870 9.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9870 9.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6870 8.4870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0870 8.4870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7870 9.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0870 10.9119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6870 10.9119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9871 12.1244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5870 12.1244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8870 13.3368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4871 13.3368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7870 14.5492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 10.5870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 9.8870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 10.5870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 9.8870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 10.5870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 9.8870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 8.4870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 7.7870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 5.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 3.5870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3870 7.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0870 6.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3870 4.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0870 3.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3870 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0870 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4871 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1870 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5870 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2871 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6870 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3870 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 6.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 7.0870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 6.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 7.0870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 6.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 7.0870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 8.4870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 9.1870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 10.5870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 11.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 12.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 13.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3043 10.8830 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 4 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 3 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 2 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 M END > (141) 141 > (141) C52H108ClN > (141) 782.8849 > (141) 1 > (141) M > (141) 9 > (141) 1M9 > (141) Karson S. Putt > (141) C66-3 > (141) 0.930640913015738 > <_ Caspase_3 Inhibition> (141) 6.9359086984262 > <_ Inhibition Thapsigargin toxicity> (141) -32.9805219712987 > <_ PARP PARG Inhibition> (141) 12.0202484241552 $$$$ Structure133 csChFnd70/04020615342D 8 8 0 0 0 0 0 0 0 0999 V2000 3.6373 0.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7836 2.0923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1531 2.3834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8531 1.1710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9163 0.1306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 1 6 1 0 0 0 0 M END > (142) 142 > (142) C6H12ClN > (142) 133.6205 > (142) 1 > (142) N > (142) 9 > (142) 1N9 > (142) Karson S. Putt > (142) C68 > (142) 0.862244525550394 > <_ Caspase_3 Inhibition> (142) 13.7755474449606 > <_ Inhibition Thapsigargin toxicity> (142) -40.7266559832901 > <_ PARP PARG Inhibition> (142) 9.48161336855475 $$$$ Structure134 csChFnd70/04020615342D 19 20 0 0 0 0 0 0 0 0999 V2000 0.0000 3.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 1.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 2.0951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 3.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.1952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 5.5904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6332 4.1928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8414 3.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6332 5.5880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8414 2.0951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0539 1.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2664 2.0951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2664 3.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0539 4.1952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6332 1.3976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0539 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4746 4.1928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0539 5.5904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 9 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 M END > (143) 143 > (143) C17H18O2 > (143) 254.328 > (143) 1 > (143) O > (143) 9 > (143) 1O9 > (143) Karson S. Putt > (143) C17 > (143) 0.873759990058194 > <_ Caspase_3 Inhibition> (143) 12.6240009941806 > <_ Inhibition Thapsigargin toxicity> (143) -82.1182356212669 > <_ PARP PARG Inhibition> (143) 4.53018324028945 $$$$ Structure135 csChFnd70/04020615342D 16 17 0 0 0 0 0 0 0 0999 V2000 0.0000 4.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.7999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2166 2.0975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4332 2.7999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4332 4.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2166 4.9071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6457 2.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8580 2.7999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6457 0.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8580 4.1998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0704 2.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0704 0.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2828 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4952 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4952 2.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2828 2.7999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 11 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 M END > (144) 144 > (144) C12H10N2O2 > (144) 214.2232 > (144) 1 > (144) P > (144) 9 > (144) 1P9 > (144) Karson S. Putt > (144) C59-2 > (144) 1.003769086923 > <_ Caspase_3 Inhibition> (144) -0.376908692299946 > <_ Inhibition Thapsigargin toxicity> (144) -82.9402423521413 > <_ PARP PARG Inhibition> (144) 2.57010669124654 $$$$ Structure136 csChFnd70/04020615342D 15 14 0 0 0 0 0 0 0 0999 V2000 4.2707 7.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6230 6.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9854 5.3520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3377 4.9896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7000 3.6373 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3000 3.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8068 2.7880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0958 3.3219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6247 1.4048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 12 11 1 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 M END > (145) 145 > (145) C13H26O2 > (145) 214.3472 > (145) 1 > (145) A > (145) 10 > (145) 1A10 > (145) Karson S. Putt > (145) B35 > (145) 1.16040924992544 > <_ Caspase_3 Inhibition> (145) -16.0409249925443 > <_ Inhibition Thapsigargin toxicity> (145) 11.2052656334884 > <_ PARP PARG Inhibition> (145) -0.168957880955932 $$$$ Structure137 csChFnd70/04020615342D 10 10 0 0 0 0 0 0 0 0999 V2000 1.3523 3.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3523 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5647 1.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7772 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7772 3.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5647 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5647 5.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.8623 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7671 4.4899 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5647 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 1 8 1 0 0 0 0 5 9 1 0 0 0 0 3 10 1 0 0 0 0 M END > (146) 146 > (146) C5H9Cl2NO > (146) 170.0382 > (146) 1 > (146) B > (146) 10 > (146) 1B10 > (146) Karson S. Putt > (146) C43 > (146) 0.858607081307925 > <_ Caspase_3 Inhibition> (146) 14.1392918692075 > <_ Inhibition Thapsigargin toxicity> (146) -19.5542797932189 > <_ PARP PARG Inhibition> (146) 2.43815765872649 $$$$ Structure138 csChFnd70/04020615342D 25 27 0 0 0 0 0 0 0 0999 V2000 4.8497 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4871 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4871 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 5.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 2 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 1 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 15 1 0 0 0 0 1 21 2 0 0 0 0 17 22 1 0 0 0 0 19 23 1 0 0 0 0 16 24 1 0 0 0 0 20 25 1 0 0 0 0 M END > (147) 147 > (147) C23H22O2 > (147) 330.4256 > (147) 1 > (147) C > (147) 10 > (147) 1C10 > (147) Karson S. Putt > (147) C15 > (147) 0.883397662837403 > <_ Caspase_3 Inhibition> (147) 11.6602337162597 > <_ Inhibition Thapsigargin toxicity> (147) -13.8785355624778 > <_ PARP PARG Inhibition> (147) 4.10934645088445 $$$$ Structure139 csChFnd70/04020615342D 25 27 0 0 0 0 0 0 0 0999 V2000 5.5280 4.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6468 3.1320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9462 1.7611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2025 1.1432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4689 1.7402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7918 3.1024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9280 4.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2829 3.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1592 3.4026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9310 5.4823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5459 5.4606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3294 2.4272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1029 2.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9607 2.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.7377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4015 0.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7638 0.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7245 1.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6791 1.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6228 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9902 0.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4140 1.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4703 2.6687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8738 4.7901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5830 4.7370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 1 1 0 0 0 0 2 8 2 0 0 0 0 6 9 2 0 0 0 0 1 10 2 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 12 1 0 0 0 0 13 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 13 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 M END > (148) 148 > (148) C21H18O2 > (148) 302.372 > (148) 1 > (148) D > (148) 10 > (148) 1D10 > (148) Karson S. Putt > (148) C10-3 > (148) 0.911564538766312 > <_ Caspase_3 Inhibition> (148) 8.84354612336881 > <_ Inhibition Thapsigargin toxicity> (148) -27.9071991791834 > <_ PARP PARG Inhibition> (148) 9.9500515635724 $$$$ Structure140 csChFnd70/04020615342D 8 8 0 0 0 0 0 0 0 0999 V2000 0.0000 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 1.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.2000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 3 8 1 0 0 0 0 M END > (149) 149 > (149) C6H14N2 > (149) 114.19 > (149) 1 > (149) E > (149) 10 > (149) 1E10 > (149) Karson S. Putt > (149) C67 > (149) 1.05672654438139 > <_ Caspase_3 Inhibition> (149) -5.67265443813899 > <_ Inhibition Thapsigargin toxicity> (149) -7.55221783376727 > <_ PARP PARG Inhibition> (149) 5.40073788282762 $$$$ Structure141 csChFnd70/04020615342D 11 11 0 0 0 0 0 0 0 0999 V2000 1.3523 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3523 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5647 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7772 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7772 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5647 4.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.5623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9896 4.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5647 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7772 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3523 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 7 1 0 0 0 0 5 8 1 0 0 0 0 3 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 M END > (150) 150 > (150) C6H5NO4 > (150) 155.1098 > (150) 1 > (150) F > (150) 10 > (150) 1F10 > (150) Karson S. Putt > (150) B35-3 > (150) 0.178722118488802 > <_ Caspase_3 Inhibition> (150) 82.1277881511198 > <_ Inhibition Thapsigargin toxicity> (150) -17.6359334866827 > <_ PARP PARG Inhibition> (150) 8.81892750320008 $$$$ Structure142 csChFnd70/04020615342D 13 13 0 0 0 0 0 0 0 0999 V2000 0.0000 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 0.1876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 0.1876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 2.6124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 2.6124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 1.4000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.5523 1.7623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.9046 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8945 2.3899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5523 3.1623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3399 3.8623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 10 1 0 0 0 0 7 9 1 0 0 0 0 8 12 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 M END > (151) 151 > (151) C10H13BrO2 > (151) 245.1155 > (151) 1 > (151) G > (151) 10 > (151) 1G10 > (151) Karson S. Putt > (151) C39-2 > (151) 0.981938203614741 > <_ Caspase_3 Inhibition> (151) 1.80617963852588 > <_ Inhibition Thapsigargin toxicity> (151) -14.2527430185093 > <_ PARP PARG Inhibition> (151) 8.52468859505176 $$$$ Structure143 csChFnd70/04020615342D 25 24 0 0 0 0 0 0 0 0999 V2000 6.0623 6.0623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0623 4.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6632 6.0623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0623 7.4623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4615 6.0623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1615 7.2748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4615 8.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1615 9.6997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4615 10.9121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1615 12.1247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2748 3.9623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4872 4.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6997 3.9623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9121 4.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1247 3.9623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8498 8.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6374 7.4623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 8.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 7.4623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 8.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9632 4.8498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6632 3.6374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9632 2.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6632 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9632 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 3 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 M END > (152) 152 > (152) C24H53N > (152) 355.6894 > (152) 1 > (152) H > (152) 10 > (152) 1H10 > (152) Karson S. Putt > (152) C66 > (152) 1.09527101764481 > <_ Caspase_3 Inhibition> (152) -9.5271017644814 > <_ Inhibition Thapsigargin toxicity> (152) -18.4278389816955 > <_ PARP PARG Inhibition> (152) 13.4973042682875 $$$$ Structure144 csChFnd70/04020615342D 16 16 0 0 0 0 0 0 0 0999 V2000 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 3.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.4871 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4871 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4871 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 12 16 1 0 0 0 0 M END > (153) 153 > (153) C12H24ClNO2 > (153) 249.7801 > (153) 1 > (153) I > (153) 10 > (153) 1I10 > (153) Karson S. Putt > (153) C39-1 > (153) 0.967923162037752 > <_ Caspase_3 Inhibition> (153) 3.20768379622485 > <_ Inhibition Thapsigargin toxicity> (153) -29.2584818414418 > <_ PARP PARG Inhibition> (153) 16.226234865072 $$$$ Structure145 csChFnd70/04020615342D 46 49 0 0 0 0 0 0 0 0999 V2000 4.6295 4.8882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3247 3.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7246 3.6675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4294 4.8772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7341 6.0924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3343 6.0979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8294 4.8717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5246 3.6565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9246 3.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6198 2.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0198 2.4304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7246 3.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0293 4.8552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6293 4.8607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6390 7.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4238 6.6177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9438 8.5282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8542 8.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 2.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8296 1.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9152 1.2537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4103 3.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7341 6.0649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5244 6.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4388 7.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9438 5.3601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7150 1.2152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4998 0.5199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9302 1.9104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4103 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5445 3.6329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8095 4.8954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2398 2.4177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6398 2.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3445 3.6219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6493 4.8370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2493 4.8426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3540 6.0467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5350 1.2080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1143 6.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7143 6.1161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0095 4.9064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7048 3.6912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1047 3.6857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8190 7.3201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 6 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 2 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 13 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 11 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 12 31 1 0 0 0 0 1 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 31 2 0 0 0 0 36 38 2 0 0 0 0 33 39 2 0 0 0 0 32 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 32 2 0 0 0 0 43 45 2 0 0 0 0 40 46 2 0 0 0 0 M END > (154) 154 > (154) C42H48O4 > (154) 616.8388 > (154) 1 > (154) J > (154) 10 > (154) 1J10 > (154) Karson S. Putt > (154) C6-3 > (154) 0.859415402250692 > <_ Caspase_3 Inhibition> (154) 14.0584597749308 > <_ Inhibition Thapsigargin toxicity> (154) -20.002475789457 > <_ PARP PARG Inhibition> (154) 12.5826894482109 $$$$ Structure146 csChFnd70/04020615342D 11 11 0 0 0 0 0 0 0 0999 V2000 0.8971 3.7817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.7057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8993 0.2324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2800 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4901 0.6987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9723 2.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4830 3.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2735 4.0259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1971 4.9941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8971 6.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 1 9 1 0 0 0 0 9 8 1 0 0 0 0 1 10 1 0 0 0 0 10 11 1 0 0 0 0 M END > (155) 155 > (155) C10H21N > (155) 155.2826 > (155) 1 > (155) K > (155) 10 > (155) 1K10 > (155) Karson S. Putt > (155) C11-1 > (155) 0.935410006578096 > <_ Caspase_3 Inhibition> (155) 6.45899934219037 > <_ Inhibition Thapsigargin toxicity> (155) -18.1320335913923 > <_ PARP PARG Inhibition> (155) 12.5007166536911 $$$$ Structure147 csChFnd70/04020615342D 21 23 0 0 0 0 0 0 0 0999 V2000 8.4871 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4871 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4871 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 0.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 12 1 0 0 0 0 11 18 2 0 0 0 0 17 19 1 0 0 0 0 13 20 1 0 0 0 0 15 21 1 0 0 0 0 M END > (156) 156 > (156) C20H18O > (156) 274.3616 > (156) 1 > (156) L > (156) 10 > (156) 1L10 > (156) Karson S. Putt > (156) C11-1 > (156) 0.904127986092804 > <_ Caspase_3 Inhibition> (156) 9.58720139071956 > <_ Inhibition Thapsigargin toxicity> (156) -20.1985057488649 > <_ PARP PARG Inhibition> (156) 14.9835369407404 $$$$ Structure148 csChFnd70/04020615342D 24 25 0 0 0 0 0 0 0 0999 V2000 3.6373 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 6.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 8 1 0 0 0 0 7 14 2 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 2 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 21 24 1 0 0 0 0 M END > (157) 157 > (157) C21H28N2O > (157) 324.465 > (157) 1 > (157) M > (157) 10 > (157) 1M10 > (157) Karson S. Putt > (157) C11 > (157) 0.897238604519025 > <_ Caspase_3 Inhibition> (157) 10.2761395480975 > <_ Inhibition Thapsigargin toxicity> (157) -35.9539984185693 > <_ PARP PARG Inhibition> (157) 9.41717382366344 $$$$ Structure149 csChFnd70/04020615342D 26 29 0 0 0 0 0 0 0 0999 V2000 3.6373 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 6.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 8 1 0 0 0 0 12 15 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 16 1 0 0 0 0 15 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 15 1 0 0 0 0 M END > (158) 158 > (158) C25H30O > (158) 346.5114 > (158) 1 > (158) N > (158) 10 > (158) 1N10 > (158) Karson S. Putt > (158) C16-1 > (158) 0.868027129217919 > <_ Caspase_3 Inhibition> (158) 13.1972870782081 > <_ Inhibition Thapsigargin toxicity> (158) -32.4831325220546 > <_ PARP PARG Inhibition> (158) 11.3027598270297 $$$$ Structure150 csChFnd70/04020615342D 27 28 0 0 0 0 0 0 0 0999 V2000 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4871 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 5 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 15 16 2 0 0 0 0 16 12 1 0 0 0 0 10 17 2 0 0 0 0 9 18 2 0 0 0 0 8 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 22 1 0 0 0 0 M END > (159) 159 > (159) C25H30O2 > (159) 362.5108 > (159) 1 > (159) O > (159) 10 > (159) 1O10 > (159) Karson S. Putt > (159) C11-1 > (159) 0.930485466680587 > <_ Caspase_3 Inhibition> (159) 6.95145333194126 > <_ Inhibition Thapsigargin toxicity> (159) -50.397483844141 > <_ PARP PARG Inhibition> (159) 4.22411346954739 $$$$ Structure151 csChFnd70/04020615342D 24 26 0 0 0 0 0 0 0 0999 V2000 4.9679 2.4293 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.7193 1.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6399 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0385 0.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8620 1.1944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4902 2.5441 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.2031 3.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8398 3.2584 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5549 2.6947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5157 3.4596 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.8695 3.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4262 3.5102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1470 2.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1322 0.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4115 1.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1394 1.6379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4641 1.1847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5188 2.1054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2489 3.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9243 3.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 4.6469 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 8.3042 4.8436 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.1409 4.4936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 1 1 0 0 0 0 1 8 1 0 0 0 0 8 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 9 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 9 1 0 0 0 0 11 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 11 1 0 0 0 0 8 22 1 0 0 0 0 10 23 1 0 0 0 0 7 24 2 0 0 0 0 M END > (160) 160 > (160) C21H22Br2O > (160) 450.2122 > (160) 1 > (160) P > (160) 10 > (160) 1P10 > (160) Karson S. Putt > (160) C10-2 > (160) 0.948430191610131 > <_ Caspase_3 Inhibition> (160) 5.15698083898687 > <_ Inhibition Thapsigargin toxicity> (160) -34.631031745894 > <_ PARP PARG Inhibition> (160) 4.21149519206352 $$$$ Structure152 csChFnd70/04020615342D 18 19 0 0 0 0 0 0 0 0999 V2000 1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.2000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4871 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 9 1 0 0 0 0 15 16 1 0 0 0 0 11 17 1 0 0 0 0 13 18 1 0 0 0 0 M END > (161) 161 > (161) C16H15BrO > (161) 303.1979 > (161) 1 > (161) A > (161) 11 > (161) 1A11 > (161) Karson S. Putt > (161) C12-1 > (161) 1.06302522988161 > <_ Caspase_3 Inhibition> (161) -6.30252298816089 > <_ Inhibition Thapsigargin toxicity> (161) 0.666808081314012 > <_ PARP PARG Inhibition> (161) 0.068737480394966 $$$$ Structure153 csChFnd70/04020615342D 18 19 0 0 0 0 0 0 0 0999 V2000 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 4.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 4.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 8 1 0 0 0 0 7 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 M END > (162) 162 > (162) C15H12O3 > (162) 240.258 > (162) 1 > (162) B > (162) 11 > (162) 1B11 > (162) Karson S. Putt > (162) C11 > (162) 0.913380151960851 > <_ Caspase_3 Inhibition> (162) 8.66198480391486 > <_ Inhibition Thapsigargin toxicity> (162) -16.1139118539609 > <_ PARP PARG Inhibition> (162) 0.867102215752009 $$$$ Structure154 csChFnd70/04020615342D 21 23 0 0 0 0 0 0 0 0999 V2000 0.5839 4.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8100 1.7706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2039 1.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7878 3.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9778 4.3155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1817 3.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9917 2.1622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5422 0.8308 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6671 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8090 0.8044 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3916 2.1463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2280 3.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6184 3.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7412 4.5816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7656 4.5765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4549 4.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8453 4.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3994 2.7799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5629 1.6572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1725 1.8202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 8 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 7 16 2 0 0 0 0 14 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 14 1 0 0 0 0 12 13 1 0 0 0 0 M END > (163) 163 > (163) C17H12N2O2 > (163) 276.294 > (163) 1 > (163) C > (163) 11 > (163) 1C11 > (163) Karson S. Putt > (163) C12-2 > (163) 1.06766374852244 > <_ Caspase_3 Inhibition> (163) -6.76637485224389 > <_ Inhibition Thapsigargin toxicity> (163) -22.6291185569656 > <_ PARP PARG Inhibition> (163) 3.07003786903733 $$$$ Structure155 csChFnd70/04020615342D 18 19 0 0 0 0 0 0 0 0999 V2000 6.0622 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 5.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4871 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 2 15 1 0 0 0 0 1 16 1 0 0 0 0 6 17 1 0 0 0 0 4 18 1 0 0 0 0 M END > (164) 164 > (164) C16H15BrO > (164) 303.1979 > (164) 1 > (164) D > (164) 11 > (164) 1D11 > (164) Karson S. Putt > (164) C12 > (164) 0.868008475657705 > <_ Caspase_3 Inhibition> (164) 13.1991524342295 > <_ Inhibition Thapsigargin toxicity> (164) 4.37188837152563 > <_ PARP PARG Inhibition> (164) 6.26168638650421 $$$$ Structure156 csChFnd70/04020615342D 20 22 0 0 0 0 0 0 0 0999 V2000 0.0000 3.1641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 1.0641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 1.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 3.1641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 3.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7792 2.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0792 1.2517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7792 0.0392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1792 0.0392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8792 1.2517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1792 2.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7564 1.3315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5792 2.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7563 3.5967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1890 4.9282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1890 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9793 2.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6792 1.2517 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.9793 0.0392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 7 1 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 5 1 0 0 0 0 15 16 2 0 0 0 0 13 17 2 0 0 0 0 14 18 2 0 0 0 0 18 19 1 0 0 0 0 19 8 1 0 0 0 0 19 20 1 0 0 0 0 M END > (165) 165 > (165) C16H11NO2 > (165) 249.2684 > (165) 1 > (165) E > (165) 11 > (165) 1E11 > (165) Karson S. Putt > (165) C5-3 > (165) 0.975552468166843 > <_ Caspase_3 Inhibition> (165) 2.44475318331572 > <_ Inhibition Thapsigargin toxicity> (165) -18.8942841621132 > <_ PARP PARG Inhibition> (165) 4.52932357594796 $$$$ Structure157 csChFnd70/04020615342D 18 19 0 0 0 0 0 0 0 0999 V2000 6.0622 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.2000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4871 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 7 1 0 0 0 0 5 13 1 0 0 0 0 13 7 1 0 0 0 0 13 14 2 0 0 0 0 12 15 1 0 0 0 0 4 16 1 0 0 0 0 6 17 1 0 0 0 0 2 18 1 0 0 0 0 M END > (166) 166 > (166) C16H15BrO > (166) 303.1979 > (166) 1 > (166) F > (166) 11 > (166) 1F11 > (166) Karson S. Putt > (166) C12-1 > (166) 0.916887021281799 > <_ Caspase_3 Inhibition> (166) 8.31129787182006 > <_ Inhibition Thapsigargin toxicity> (166) -21.3782559978696 > <_ PARP PARG Inhibition> (166) 15.8414269550066 $$$$ Structure158 csChFnd70/04020615342D 12 12 0 0 0 0 0 0 0 0999 V2000 2.4249 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 1.4000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.2000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.2000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.2124 5.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 3 9 1 0 0 0 0 1 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 M END > (167) 167 > (167) C5H3BrN2O3 > (167) 218.9943 > (167) 1 > (167) G > (167) 11 > (167) 1G11 > (167) Karson S. Putt > (167) C4-3 > (167) 0.86374302822123 > <_ Caspase_3 Inhibition> (167) 13.625697177877 > <_ Inhibition Thapsigargin toxicity> (167) -13.2763124845495 > <_ PARP PARG Inhibition> (167) 12.6021058319419 $$$$ Structure159 csChFnd70/04020615342D 25 27 0 0 0 0 0 0 0 0999 V2000 0.7000 4.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 3.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 4.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 6.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 3.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9000 4.8497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 3.6373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4000 3.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2000 3.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 4.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1000 4.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 7 1 0 0 0 0 6 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 12 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 20 1 0 0 0 0 M END > (168) 168 > (168) C23H22O2 > (168) 330.4256 > (168) 1 > (168) H > (168) 11 > (168) 1H11 > (168) Karson S. Putt > (168) C15 > (168) 1.00059176383256 > <_ Caspase_3 Inhibition> (168) -0.0591763832564597 > <_ Inhibition Thapsigargin toxicity> (168) -17.7771167132029 > <_ PARP PARG Inhibition> (168) 22.1541892973873 $$$$ Structure160 csChFnd70/04020615342D 11 11 0 0 0 0 0 0 0 0999 V2000 0.0000 3.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2185 1.4000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.4258 2.1063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 3.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.2050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2185 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6382 1.4063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6374 4.2050 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.6374 5.6050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8498 3.5050 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 M END > (169) 169 > (169) C5H4N2O3 > (169) 140.0982 > (169) 1 > (169) I > (169) 11 > (169) 1I11 > (169) Karson S. Putt > (169) C43 > (169) 1.11284888922341 > <_ Caspase_3 Inhibition> (169) -11.2848889223406 > <_ Inhibition Thapsigargin toxicity> (169) -9.49883053971217 > <_ PARP PARG Inhibition> (169) 8.11978303206046 $$$$ Structure161 csChFnd70/04020615342D 19 21 0 0 0 0 0 0 0 0999 V2000 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9037 3.4156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8036 1.8569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2824 3.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7613 4.9742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8614 6.0467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4826 5.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0038 4.4880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2824 0.5413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6612 0.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5611 1.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0822 2.6862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7035 2.9294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 7 1 0 0 0 0 6 14 2 0 0 0 0 8 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 8 1 0 0 0 0 M END > (170) 170 > (170) C18H18O > (170) 250.3396 > (170) 1 > (170) J > (170) 11 > (170) 1J11 > (170) Karson S. Putt > (170) C9-6 > (170) 0.982702999583675 > <_ Caspase_3 Inhibition> (170) 1.72970004163247 > <_ Inhibition Thapsigargin toxicity> (170) -5.91841994794518 > <_ PARP PARG Inhibition> (170) 22.6117161348633 $$$$ Structure162 csChFnd70/04020615342D 26 28 0 0 0 0 0 0 0 0999 V2000 10.5000 4.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1000 4.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4000 3.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2000 3.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2000 6.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 3.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 4.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 4.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 3.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 9 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 17 1 0 0 0 0 23 24 1 0 0 0 0 19 25 1 0 0 0 0 21 26 1 0 0 0 0 M END > (171) 171 > (171) C24H22O2 > (171) 342.4366 > (171) 1 > (171) K > (171) 11 > (171) 1K11 > (171) Karson S. Putt > (171) C16-1 > (171) 0.879903229223268 > <_ Caspase_3 Inhibition> (171) 12.0096770776732 > <_ Inhibition Thapsigargin toxicity> (171) -19.3114367091762 > <_ PARP PARG Inhibition> (171) 12.3464855545342 $$$$ Structure163 csChFnd70/04020615342D 20 22 0 0 0 0 0 0 0 0999 V2000 0.0000 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 5.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 5.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 5.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 10 15 2 0 0 0 0 7 16 2 0 0 0 0 6 17 1 0 0 0 0 3 18 1 0 0 0 0 14 19 1 0 0 0 0 11 20 1 0 0 0 0 M END > (172) 172 > (172) C15H10O5 > (172) 270.241 > (172) 1 > (172) L > (172) 11 > (172) 1L11 > (172) Karson S. Putt > (172) C7-2 > (172) 0.844722614652455 > <_ Caspase_3 Inhibition> (172) 15.5277385347545 > <_ Inhibition Thapsigargin toxicity> (172) -20.8796267942655 > <_ PARP PARG Inhibition> (172) 21.9602266951745 $$$$ Structure164 csChFnd70/04020615342D 19 21 0 0 0 0 0 0 0 0999 V2000 0.0000 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 5.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 5.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 5.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4871 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 6 15 1 0 0 0 0 10 16 2 0 0 0 0 7 17 2 0 0 0 0 14 18 1 0 0 0 0 12 19 1 0 0 0 0 M END > (173) 173 > (173) C15H10O4 > (173) 254.2416 > (173) 1 > (173) M > (173) 11 > (173) 1M11 > (173) Karson S. Putt > (173) C7-2 > (173) 0.916321196621856 > <_ Caspase_3 Inhibition> (173) 8.36788033781444 > <_ Inhibition Thapsigargin toxicity> (173) -19.6691802273065 > <_ PARP PARG Inhibition> (173) 7.90987129059752 $$$$ Structure165 csChFnd70/04020615342D 19 20 0 0 0 0 0 0 0 0999 V2000 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.6373 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 0.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 10 1 0 0 0 0 12 17 1 0 0 0 0 16 18 1 0 0 0 0 14 19 1 0 0 0 0 M END > (174) 174 > (174) C17H18O2 > (174) 254.328 > (174) 1 > (174) N > (174) 11 > (174) 1N11 > (174) Karson S. Putt > (174) C13-1 > (174) 0.919629094633813 > <_ Caspase_3 Inhibition> (174) 8.03709053661868 > <_ Inhibition Thapsigargin toxicity> (174) -79.7328490522202 > <_ PARP PARG Inhibition> (174) 15.1627810255956 $$$$ Structure166 csChFnd70/04020615342D 24 26 0 0 0 0 0 0 0 0999 V2000 0.0000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 3.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 3.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 4.8497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 3.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3000 4.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9000 4.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4000 3.6373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 1.2124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 8 1 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 12 18 1 0 0 0 0 10 19 1 0 0 0 0 16 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 16 1 0 0 0 0 M END > (175) 175 > (175) C20H14O4 > (175) 318.3282 > (175) 1 > (175) O > (175) 11 > (175) 1O11 > (175) Karson S. Putt > (175) C15 > (175) 1.01205126765971 > <_ Caspase_3 Inhibition> (175) -1.20512676597066 > <_ Inhibition Thapsigargin toxicity> (175) -83.6904425104827 > <_ PARP PARG Inhibition> (175) 2.52188296158353 $$$$ Structure167 csChFnd70/04020615342D 22 23 0 0 0 0 0 0 0 0999 V2000 8.4873 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6997 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6997 3.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4873 4.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2747 3.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2747 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0623 4.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0623 5.6001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8498 3.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6374 4.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 3.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6374 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8498 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5124 2.6124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9124 0.1876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4873 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0623 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9121 4.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4873 5.6001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 1 19 1 0 0 0 0 6 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 M END > (176) 176 > (176) C21H26O > (176) 294.4358 > (176) 1 > (176) P > (176) 11 > (176) 1P11 > (176) Karson S. Putt > (176) C15-2 > (176) 1.05332537856834 > <_ Caspase_3 Inhibition> (176) -5.33253785683427 > <_ Inhibition Thapsigargin toxicity> (176) -82.9050333283164 > <_ PARP PARG Inhibition> (176) 6.78237456796238 $$$$ Structure168 csChFnd70/04020615342D 40 42 0 0 0 0 0 0 0 0999 V2000 8.0363 1.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7363 0.7337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1363 0.7337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8363 1.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1363 3.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7363 3.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6286 1.6301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2439 1.6301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0228 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8816 0.2778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9910 0.2778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2353 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4477 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4477 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2353 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0228 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8104 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5980 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8104 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2353 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0228 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4477 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6601 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6601 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8726 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 1 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 7 12 2 0 0 0 0 9 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 9 1 0 0 0 0 10 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 10 1 0 0 0 0 18 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 22 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 20 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 17 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 13 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 15 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 M END > (177) 177 > (177) C38H50O2 > (177) 538.8118 > (177) 1 > (177) A > (177) 12 > (177) 1A12 > (177) Karson S. Putt > (177) C16-3 > (177) 1.11977557791763 > <_ Caspase_3 Inhibition> (177) -11.9775577917628 > <_ Inhibition Thapsigargin toxicity> (177) -6.07180235736811 > <_ PARP PARG Inhibition> (177) 0.606576415750796 $$$$ Structure169 csChFnd70/04020615342D 17 17 0 0 0 0 0 0 0 0999 V2000 0.0000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 2.1000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 4.2000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 0.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > (178) 178 > (178) C13H17BrCl2O > (178) 340.0867 > (178) 1 > (178) B > (178) 12 > (178) 1B12 > (178) Karson S. Putt > (178) C39-2 > (178) 1.01598716886567 > <_ Caspase_3 Inhibition> (178) -1.59871688656709 > <_ Inhibition Thapsigargin toxicity> (178) -11.959742944372 > <_ PARP PARG Inhibition> (178) 1.61313299845831 $$$$ Structure170 csChFnd70/04020615342D 8 8 0 0 0 0 0 0 0 0999 V2000 1.7849 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1849 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6175 1.3315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4849 2.1544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3523 1.3315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9698 1.6938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9598 0.7039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 1 2 0 0 0 0 5 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 2 0 0 0 0 M END > (179) 179 > (179) C6H6O2 > (179) 110.1122 > (179) 1 > (179) C > (179) 12 > (179) 1C12 > (179) Karson S. Putt > (179) C4-2 > (179) 1.01258600305262 > <_ Caspase_3 Inhibition> (179) -1.25860030526181 > <_ Inhibition Thapsigargin toxicity> (179) -18.7741271695391 > <_ PARP PARG Inhibition> (179) 4.30494386652493 $$$$ Structure171 csChFnd70/04020615342D 17 18 0 0 0 0 0 0 0 0999 V2000 7.7544 1.9124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4229 2.3451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4229 0.0798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7544 0.5124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 3.6373 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.5000 4.8497 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1000 4.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 3.6373 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1000 2.4249 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 3.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 6.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 1 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 7 1 0 0 0 0 13 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 12 17 1 0 0 0 0 M END > (180) 180 > (180) C15H22O2 > (180) 234.3376 > (180) 1 > (180) D > (180) 12 > (180) 1D12 > (180) Karson S. Putt > (180) C11-2 > (180) 0.901964173107538 > <_ Caspase_3 Inhibition> (180) 9.80358268924619 > <_ Inhibition Thapsigargin toxicity> (180) -26.5556189758786 > <_ PARP PARG Inhibition> (180) 7.05354562106479 $$$$ Structure172 csChFnd70/04020615342D 11 11 0 0 0 0 0 0 0 0999 V2000 2.4249 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 1.4000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.2000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.2124 5.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 9 1 0 0 0 0 4 7 2 0 0 0 0 3 8 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 M END > (181) 181 > (181) C5H4N2O3 > (181) 140.0982 > (181) 1 > (181) E > (181) 12 > (181) 1E12 > (181) Karson S. Putt > (181) C4-3 > (181) 1.0121445354608 > <_ Caspase_3 Inhibition> (181) -1.21445354607999 > <_ Inhibition Thapsigargin toxicity> (181) -21.7001954100822 > <_ PARP PARG Inhibition> (181) 4.90336901815257 $$$$ Structure173 csChFnd70/04020615342D 18 19 0 0 0 0 0 0 0 0999 V2000 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 8 1 0 0 0 0 10 15 1 0 0 0 0 14 16 1 0 0 0 0 12 17 1 0 0 0 0 6 18 1 0 0 0 0 M END > (182) 182 > (182) C16H16O2 > (182) 240.3012 > (182) 1 > (182) F > (182) 12 > (182) 1F12 > (182) Karson S. Putt > (182) C16 > (182) 0.94279059857094 > <_ Caspase_3 Inhibition> (182) 5.72094014290599 > <_ Inhibition Thapsigargin toxicity> (182) 5.88329770692555 > <_ PARP PARG Inhibition> (182) 9.83045798369665 $$$$ Structure174 csChFnd70/04020615342D 32 37 0 0 0 0 0 0 0 0999 V2000 0.0000 7.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 7.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 8.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 5.6000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.8497 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 7.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 8.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 7.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 8.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 4.2000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.6373 9.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 8.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 7 15 1 0 0 0 0 10 16 2 0 0 0 0 13 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 15 1 0 0 0 0 18 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 19 1 0 0 0 0 21 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 22 1 0 0 0 0 20 31 2 0 0 0 0 28 32 1 0 0 0 0 M END > (183) 183 > (183) C30H22O2 > (183) 414.5026 > (183) 1 > (183) G > (183) 12 > (183) 1G12 > (183) Karson S. Putt > (183) C8-1 > (183) 0.844144354285702 > <_ Caspase_3 Inhibition> (183) 15.5855645714298 > <_ Inhibition Thapsigargin toxicity> (183) -8.97892715128994 > <_ PARP PARG Inhibition> (183) 12.6559903244961 $$$$ Structure175 csChFnd70/04020615342D 24 26 0 0 0 0 0 0 0 0999 V2000 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 3 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 7 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 2 19 1 0 0 0 0 6 20 1 0 0 0 0 4 21 1 0 0 0 0 18 22 1 0 0 0 0 14 23 1 0 0 0 0 16 24 1 0 0 0 0 M END > (184) 184 > (184) C24H26 > (184) 314.4694 > (184) 1 > (184) H > (184) 12 > (184) 1H12 > (184) Karson S. Putt > (184) C16-1 > (184) 0.946776242604149 > <_ Caspase_3 Inhibition> (184) 5.32237573958513 > <_ Inhibition Thapsigargin toxicity> (184) -20.1474774594061 > <_ PARP PARG Inhibition> (184) 15.1142406756655 $$$$ Structure176 csChFnd70/04020615342D 11 10 0 0 0 0 0 0 0 0999 V2000 2.4249 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4871 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 M END > (185) 185 > (185) C7H10N2O2 > (185) 154.1682 > (185) 1 > (185) I > (185) 12 > (185) 1I12 > (185) Karson S. Putt > (185) C39-2 > (185) 1.03536200007858 > <_ Caspase_3 Inhibition> (185) -3.53620000785794 > <_ Inhibition Thapsigargin toxicity> (185) -23.2723031189492 > <_ PARP PARG Inhibition> (185) 6.73244940146007 $$$$ Structure177 csChFnd70/04020615342D 8 8 0 0 0 0 0 0 0 0999 V2000 1.2124 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.7000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.4249 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.1000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.4249 2.8000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 2 8 1 0 0 0 0 M END > (186) 186 > (186) C5H10ClNO > (186) 135.5931 > (186) 1 > (186) J > (186) 12 > (186) 1J12 > (186) Karson S. Putt > (186) C4-3 > (186) 0.976466492617515 > <_ Caspase_3 Inhibition> (186) 2.35335073824847 > <_ Inhibition Thapsigargin toxicity> (186) -21.1899621056682 > <_ PARP PARG Inhibition> (186) 25.4506233127062 $$$$ Structure178 csChFnd70/04020615342D 18 20 0 0 0 0 0 0 0 0999 V2000 1.2124 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 1.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 4.2000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4871 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4871 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 4.2000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 6 1 0 0 0 0 5 4 1 0 0 0 0 4 1 2 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 10 2 0 0 0 0 9 8 2 0 0 0 0 8 5 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 9 1 0 0 0 0 11 15 2 0 0 0 0 13 16 2 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 M END > (187) 187 > (187) C12H10N4O2 > (187) 242.2366 > (187) 1 > (187) K > (187) 12 > (187) 1K12 > (187) Karson S. Putt > (187) C64 > (187) 0.937188312652191 > <_ Caspase_3 Inhibition> (187) 6.28116873478085 > <_ Inhibition Thapsigargin toxicity> (187) -19.080891988385 > <_ PARP PARG Inhibition> (187) 10.3090408255785 $$$$ Structure179 csChFnd70/04020615342D 28 29 0 0 0 0 0 0 0 0999 V2000 1.2124 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.1000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.2746 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4871 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 2.8000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 10.9119 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.7000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 4.2000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 0.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 4 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 12 11 1 0 0 0 0 13 12 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 7 19 2 0 0 0 0 8 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 2 0 0 0 0 5 23 1 0 0 0 0 3 24 1 0 0 0 0 1 25 1 0 0 0 0 18 26 1 0 0 0 0 14 27 1 0 0 0 0 16 28 1 0 0 0 0 M END > (188) 188 > (188) C24H28Br2O2 > (188) 508.292 > (188) 1 > (188) L > (188) 12 > (188) 1L12 > (188) Karson S. Putt > (188) C15-3 > (188) 0.816114271131726 > <_ Caspase_3 Inhibition> (188) 18.3885728868274 > <_ Inhibition Thapsigargin toxicity> (188) -22.7466472702964 > <_ PARP PARG Inhibition> (188) 24.3362207483533 $$$$ Structure180 csChFnd70/04020615342D 15 15 0 0 0 0 0 0 0 0999 V2000 0.0000 3.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 2.2877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 2.2877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8001 3.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 4.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 4.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0125 4.2001 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.2250 3.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4374 4.2001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6499 3.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8624 4.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2250 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4374 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4374 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0125 5.6001 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 4 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 12 8 1 0 0 0 0 13 12 1 0 0 0 0 14 13 1 0 0 0 0 7 15 1 0 0 0 0 M END > (189) 189 > (189) C12H17BrO2 > (189) 273.1691 > (189) 1 > (189) M > (189) 12 > (189) 1M12 > (189) Karson S. Putt > (189) C39-2 > (189) 0.900465670436704 > <_ Caspase_3 Inhibition> (189) 9.95343295632958 > <_ Inhibition Thapsigargin toxicity> (189) -6.91731483090865 > <_ PARP PARG Inhibition> (189) 9.3881135107747 $$$$ Structure181 csChFnd70/04020615342D 10 10 0 0 0 0 0 0 0 0999 V2000 0.0000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 4 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 9 10 2 0 0 0 0 M END > (190) 190 > (190) C9H10O > (190) 134.1774 > (190) 1 > (190) N > (190) 12 > (190) 1N12 > (190) Karson S. Putt > (190) C1 > (190) 0.919915115890496 > <_ Caspase_3 Inhibition> (190) 8.00848841095042 > <_ Inhibition Thapsigargin toxicity> (190) -84.304170508872 > <_ PARP PARG Inhibition> (190) 8.47763344245191 $$$$ Structure182 csChFnd70/04020615342D 30 33 0 0 0 0 0 0 0 0999 V2000 0.7000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 3.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 3.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 3.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3000 4.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9000 4.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4000 3.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1000 4.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 4.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2000 3.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6000 3.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3000 4.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6000 6.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2000 6.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7000 4.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4000 3.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8000 3.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 4.8497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4000 6.0622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 4 1 0 0 0 0 8 7 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 8 1 0 0 0 0 14 11 1 0 0 0 0 15 14 1 0 0 0 0 16 15 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 16 1 0 0 0 0 22 19 1 0 0 0 0 23 22 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 23 1 0 0 0 0 7 29 2 0 0 0 0 22 30 2 0 0 0 0 M END > (191) 191 > (191) C28H22O2 > (191) 390.4806 > (191) 1 > (191) O > (191) 12 > (191) 1O12 > (191) Karson S. Putt > (191) C16-2 > (191) 0.902069876615446 > <_ Caspase_3 Inhibition> (191) 9.79301233845539 > <_ Inhibition Thapsigargin toxicity> (191) -18.3793397911311 > <_ PARP PARG Inhibition> (191) 2.74984765421791 $$$$ Structure183 csChFnd70/04020615342D 16 17 0 0 0 0 0 0 0 0999 V2000 1.2124 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2085 0.7077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5779 0.4166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2779 1.6290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3411 2.6694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 4 1 0 0 0 0 8 7 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 8 1 0 0 0 0 7 13 2 0 0 0 0 5 14 1 0 0 0 0 3 15 1 0 0 0 0 1 16 1 0 0 0 0 M END > (192) 192 > (192) C14H14O2 > (192) 214.2634 > (192) 1 > (192) P > (192) 12 > (192) 1P12 > (192) Karson S. Putt > (192) C11-2 > (192) 0.897897696980057 > <_ Caspase_3 Inhibition> (192) 10.2102303019944 > <_ Inhibition Thapsigargin toxicity> (192) -41.4890057343598 > <_ PARP PARG Inhibition> (192) 4.28032789135784 $$$$ Structure184 csChFnd70/04020615342D 28 30 0 0 0 0 0 0 0 0999 V2000 6.0622 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4871 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4871 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 1 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 9 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 9 1 0 0 0 0 12 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 12 1 0 0 0 0 13 23 1 0 0 0 0 17 24 1 0 0 0 0 15 25 1 0 0 0 0 22 26 1 0 0 0 0 18 27 1 0 0 0 0 20 28 1 0 0 0 0 M END > (193) 193 > (193) C26H26O2 > (193) 370.4902 > (193) 1 > (193) A > (193) 13 > (193) 1A13 > (193) Karson S. Putt > (193) C16-3 > (193) 1.09420154685899 > <_ Caspase_3 Inhibition> (193) -9.42015468589946 > <_ Inhibition Thapsigargin toxicity> (193) 9.46162551136769 > <_ PARP PARG Inhibition> (193) -0.43894735637805 $$$$ Structure185 csChFnd70/04020615342D 25 26 0 0 0 0 0 0 0 0999 V2000 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6413 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4894 2.8000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 2.1000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.7039 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9135 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1279 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3404 2.8000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5528 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7653 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7653 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9777 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 M END > (194) 194 > (194) C18H18N2O5 > (194) 342.3506 > (194) 1 > (194) B > (194) 13 > (194) 1B13 > (194) Karson S. Putt > (194) C12-2 > (194) 0.952465578470586 > <_ Caspase_3 Inhibition> (194) 4.75344215294139 > <_ Inhibition Thapsigargin toxicity> (194) -19.5415847085722 > <_ PARP PARG Inhibition> (194) 0.348008165251291 $$$$ Structure186 csChFnd70/04020615342D 17 18 0 0 0 0 0 0 0 0999 V2000 1.2124 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 8 1 0 0 0 0 6 15 1 0 0 0 0 4 16 1 0 0 0 0 2 17 1 0 0 0 0 M END > (195) 195 > (195) C16H16O > (195) 224.3018 > (195) 1 > (195) C > (195) 13 > (195) 1C13 > (195) Karson S. Putt > (195) C12-1 > (195) 0.932848250974846 > <_ Caspase_3 Inhibition> (195) 6.71517490251542 > <_ Inhibition Thapsigargin toxicity> (195) -6.3515405311653 > <_ PARP PARG Inhibition> (195) 4.45210742735084 $$$$ Structure187 csChFnd70/04020615342D 28 30 0 0 0 0 0 0 0 0999 V2000 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 10 1 0 0 0 0 12 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 23 1 0 0 0 0 M END > (196) 196 > (196) C26H22O2 > (196) 366.4586 > (196) 1 > (196) D > (196) 13 > (196) 1D13 > (196) Karson S. Putt > (196) C11-3 > (196) 0.939209115009117 > <_ Caspase_3 Inhibition> (196) 6.07908849908834 > <_ Inhibition Thapsigargin toxicity> (196) -38.2337083259671 > <_ PARP PARG Inhibition> (196) 12.5270073915914 $$$$ Structure188 csChFnd70/04020615342D 15 16 0 0 0 0 0 0 0 0999 V2000 1.2124 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 8 1 0 0 0 0 2 15 1 0 0 0 0 M END > (197) 197 > (197) C13H9ClO > (197) 216.6665 > (197) 1 > (197) E > (197) 13 > (197) 1E13 > (197) Karson S. Putt > (197) C11-2 > (197) 1.16615454647253 > <_ Caspase_3 Inhibition> (197) -16.6154546472532 > <_ Inhibition Thapsigargin toxicity> (197) -26.1502193001487 > <_ PARP PARG Inhibition> (197) 5.97038439881885 $$$$ Structure189 csChFnd70/04020615342D 11 11 0 0 0 0 0 0 0 0999 V2000 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 6 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 M END > (198) 198 > (198) C9H17NO > (198) 155.2394 > (198) 1 > (198) G > (198) 13 > (198) 1G13 > (198) Karson S. Putt > (198) C8-2 > (198) 0.945103640037949 > <_ Caspase_3 Inhibition> (198) 5.48963599620513 > <_ Inhibition Thapsigargin toxicity> (198) 16.0399109162107 > <_ PARP PARG Inhibition> (198) 7.08743590230639 $$$$ Structure190 csChFnd70/04020615342D 7 7 0 0 0 0 0 0 0 0999 V2000 1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5713 2.0923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9407 2.3835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6407 1.1710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7039 0.1306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 1 7 2 0 0 0 0 M END > (199) 199 > (199) C5H4O2 > (199) 96.0854 > (199) 1 > (199) H > (199) 13 > (199) 1H13 > (199) Karson S. Putt > (199) C4-1 > (199) 1.09926909738484 > <_ Caspase_3 Inhibition> (199) -9.92690973848392 > <_ Inhibition Thapsigargin toxicity> (199) -23.3169342759103 > <_ PARP PARG Inhibition> (199) 15.8659615681658 $$$$ Structure191 csChFnd70/04020615342D 14 14 0 0 0 0 0 0 0 0999 V2000 1.2134 2.0993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.7002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6375 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6375 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4247 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8500 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8500 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4247 4.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0582 2.1024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8500 4.1952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2664 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4746 2.1024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 2 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > (200) 200 > (200) C10H12O4 > (200) 196.2024 > (200) 1 > (200) I > (200) 13 > (200) 1I13 > (200) Karson S. Putt > (200) B43-2 > (200) 0.0371602499957611 > <_ Caspase_3 Inhibition> (200) 96.2839750004239 > <_ Inhibition Thapsigargin toxicity> (200) -60.4511478513693 > <_ PARP PARG Inhibition> (200) 13.0005693995911 $$$$ Structure192 csChFnd70/04020615342D 11 11 0 0 0 0 0 0 0 0999 V2000 4.9000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 1.2124 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.9000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 3.6373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3000 2.4249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 2.4249 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 6 11 2 0 0 0 0 2 6 1 0 0 0 0 M END > (201) 201 > (201) C7H7NO3 > (201) 153.1372 > (201) 1 > (201) J > (201) 13 > (201) 1J13 > (201) Karson S. Putt > (201) B14-1 > (201) 0.882875363151305 > <_ Caspase_3 Inhibition> (201) 11.7124636848695 > <_ Inhibition Thapsigargin toxicity> (201) -8.50757254360649 > <_ PARP PARG Inhibition> (201) 15.6358703321126 $$$$ Structure193 csChFnd70/04020615342D 14 14 0 0 0 0 0 0 0 0999 V2000 0.0000 4.1928 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.7928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.0927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 2.7928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 4.1928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.8928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6332 2.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8414 2.7928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0497 2.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8414 4.1880 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.2580 2.7928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6332 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8456 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4208 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 M END > (202) 202 > (202) C9H6BrNO3 > (202) 256.0553 > (202) 1 > (202) K > (202) 13 > (202) 1K13 > (202) Karson S. Putt > (202) B17-1 > (202) 0.883018373779646 > <_ Caspase_3 Inhibition> (202) 11.6981626220354 > <_ Inhibition Thapsigargin toxicity> (202) -20.5005595011427 > <_ PARP PARG Inhibition> (202) 13.346728793816 $$$$ Structure194 csChFnd70/04020615342D 14 14 0 0 0 0 0 0 0 0999 V2000 1.2124 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 M END > (203) 203 > (203) C11H14O3 > (203) 194.2298 > (203) 1 > (203) L > (203) 13 > (203) 1L13 > (203) Karson S. Putt > (203) B12-1 > (203) 0.860348080261582 > <_ Caspase_3 Inhibition> (203) 13.9651919738418 > <_ Inhibition Thapsigargin toxicity> (203) -17.915076578387 > <_ PARP PARG Inhibition> (203) 21.2640565779207 $$$$ Structure195 csChFnd70/04020615342D 17 17 0 0 0 0 0 0 0 0999 V2000 1.2124 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4871 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 15 1 0 0 0 0 4 12 1 0 0 0 0 6 13 1 0 0 0 0 2 14 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 M END > (204) 204 > (204) C14H18O3 > (204) 234.2944 > (204) 1 > (204) M > (204) 13 > (204) 1M13 > (204) Karson S. Putt > (204) B13-3 > (204) 0.904706246459559 > <_ Caspase_3 Inhibition> (204) 9.52937535404407 > <_ Inhibition Thapsigargin toxicity> (204) -23.9738553162031 > <_ PARP PARG Inhibition> (204) 4.15827049728098 $$$$ Structure196 csChFnd70/04020615342D 6 5 0 0 0 0 0 0 0 0999 V2000 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 M END > (205) 205 > (205) C3H3ClO2 > (205) 106.5085 > (205) 1 > (205) N > (205) 13 > (205) 1N13 > (205) Karson S. Putt > (205) B17 > (205) 0.935366481604253 > <_ Caspase_3 Inhibition> (205) 6.46335183957471 > <_ Inhibition Thapsigargin toxicity> (205) -55.7681493219659 > <_ PARP PARG Inhibition> (205) 11.6676732822226 $$$$ Structure197 csChFnd70/04020615342D 15 17 0 0 0 0 0 0 0 0999 V2000 0.0000 3.2579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 1.1579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 1.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 3.2579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 3.9580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7564 1.4253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5793 2.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7564 3.6906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3259 0.1463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7182 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5411 1.1326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9717 2.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1876 5.0175 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5522 5.3076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 5 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 8 1 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 M END > (206) 206 > (206) C14H13N > (206) 195.2634 > (206) 1 > (206) O > (206) 13 > (206) 1O13 > (206) Karson S. Putt > (206) B12 > (206) 0.891281900956132 > <_ Caspase_3 Inhibition> (206) 10.8718099043868 > <_ Inhibition Thapsigargin toxicity> (206) -33.7751549259036 > <_ PARP PARG Inhibition> (206) 3.74410616642445 $$$$ Structure198 csChFnd70/04020615342D 22 23 0 0 0 0 0 0 0 0999 V2000 4.7035 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4911 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2786 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2786 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9159 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9159 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1284 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3408 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3408 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1284 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7998 1.4844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4211 1.2413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6997 0.4120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8999 3.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.9706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4211 4.3587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4911 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4911 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7035 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9159 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9159 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7035 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 1 5 1 0 0 0 0 3 11 1 0 0 0 0 3 14 1 0 0 0 0 4 17 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 M END > (207) 207 > (207) C18H18O4 > (207) 298.3378 > (207) 1 > (207) P > (207) 13 > (207) 1P13 > (207) Karson S. Putt > (207) B16-1 > (207) 0.78439078305462 > <_ Caspase_3 Inhibition> (207) 21.5609216945381 > <_ Inhibition Thapsigargin toxicity> (207) -30.9302658008553 > <_ PARP PARG Inhibition> (207) 11.2539531634572 $$$$ Structure199 csChFnd70/04020615342D 16 17 0 0 0 0 0 0 0 0999 V2000 0.0000 4.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 2.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 4.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6374 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8498 2.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8498 4.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6374 4.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6374 6.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 7.0002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8498 7.0002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6374 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8498 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 10 11 1 0 0 0 0 7 14 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 M END > (208) 208 > (208) C12H8O4 > (208) 216.1928 > (208) 1 > (208) A > (208) 14 > (208) 1A14 > (208) Karson S. Putt > (208) B13-2 > (208) 0.992216315294761 > <_ Caspase_3 Inhibition> (208) 0.778368470523953 > <_ Inhibition Thapsigargin toxicity> (208) -0.264445803766207 > <_ PARP PARG Inhibition> (208) 0.506054218133772 $$$$ Structure200 csChFnd70/04020615342D 17 16 0 0 0 0 0 0 0 0999 V2000 2.4249 3.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.9373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 3.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5497 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9497 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1497 4.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 6.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7497 4.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.3373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 3.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 5.7373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.9373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 1.5373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.6373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6497 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0497 1.2124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9497 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 15 5 1 0 0 0 0 6 3 1 0 0 0 0 7 6 1 0 0 0 0 6 8 1 0 0 0 0 3 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 M END > (209) 209 > (209) C12H20O5 > (209) 244.287 > (209) 1 > (209) B > (209) 14 > (209) 1B14 > (209) Karson S. Putt > (209) B13-2 > (209) 0.926605526155276 > <_ Caspase_3 Inhibition> (209) 7.33944738447242 > <_ Inhibition Thapsigargin toxicity> (209) -57.0373602455903 > <_ PARP PARG Inhibition> (209) 1.06673242238064 $$$$ Structure201 csChFnd70/04020615342D 5 4 0 0 0 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 N 0 6 0 0 0 0 0 0 0 0 0 0 1.4000 1.4000 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 1.4000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 1 2 1 0 0 0 0 M END > (210) 210 > (210) ClHNO2P-2 > (210) 113.44016 > (210) 1 > (210) C > (210) 14 > (210) 1C14 > (210) Karson S. Putt > (210) B12 > (210) 0.88788073514309 > <_ Caspase_3 Inhibition> (210) 11.211926485691 > <_ Inhibition Thapsigargin toxicity> (210) -8.5900905938101 > <_ PARP PARG Inhibition> (210) 5.88108905168716 $$$$ Structure202 csChFnd70/04020615342D 10 10 0 0 0 0 0 0 0 0999 V2000 1.2124 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9896 2.4623 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.3520 3.8146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9796 1.4724 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 6 1 0 0 0 0 6 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 1 1 0 0 0 0 2 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 M END > (211) 211 > (211) C5H3ClN2O2 > (211) 158.5439 > (211) 1 > (211) D > (211) 14 > (211) 1D14 > (211) Karson S. Putt > (211) C59-1 > (211) 0.859098291726988 > <_ Caspase_3 Inhibition> (211) 14.0901708273012 > <_ Inhibition Thapsigargin toxicity> (211) -24.4366308237151 > <_ PARP PARG Inhibition> (211) 7.32186224202929 $$$$ Structure203 csChFnd70/04020615342D 12 13 0 0 0 0 0 0 0 0999 V2000 1.2082 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2082 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4207 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6331 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6331 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4207 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8455 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0580 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0580 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8455 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0024 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8455 4.1951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 2 11 1 0 0 0 0 10 12 1 0 0 0 0 M END > (212) 212 > (212) C9H6ClNO > (212) 179.6055 > (212) 1 > (212) E > (212) 14 > (212) 1E14 > (212) Karson S. Putt > (212) C61-2 > (212) 0.942199902497383 > <_ Caspase_3 Inhibition> (212) 5.78000975026166 > <_ Inhibition Thapsigargin toxicity> (212) -22.3419914471826 > <_ PARP PARG Inhibition> (212) 6.50698688078137 $$$$ Structure204 csChFnd70/04020615342D 14 14 0 0 0 0 0 0 0 0999 V2000 4.8497 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2020 5.2623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2024 3.1370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5543 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5560 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7800 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 12 1 0 0 0 0 12 7 2 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 11 10 2 0 0 0 0 12 14 1 0 0 0 0 M END > (213) 213 > (213) C10H12N2O2 > (213) 192.217 > (213) 1 > (213) F > (213) 14 > (213) 1F14 > (213) Karson S. Putt > (213) C59 > (213) 0.873256343932313 > <_ Caspase_3 Inhibition> (213) 12.6743656067687 > <_ Inhibition Thapsigargin toxicity> (213) -2.8530529075091 > <_ PARP PARG Inhibition> (213) 9.95047916575864 $$$$ Structure205 csChFnd70/04020615342D 8 7 0 0 0 0 0 0 0 0999 V2000 0.0000 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8036 1.8569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2824 0.5413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9037 3.4156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 3 6 1 0 0 0 0 7 3 1 0 0 0 0 8 7 1 0 0 0 0 M END > (214) 214 > (214) C6H14O2 > (214) 118.1754 > (214) 1 > (214) G > (214) 14 > (214) 1G14 > (214) Karson S. Putt > (214) D22-2 > (214) 0.879729129327902 > <_ Caspase_3 Inhibition> (214) 12.0270870672098 > <_ Inhibition Thapsigargin toxicity> (214) -20.1388487690603 > <_ PARP PARG Inhibition> (214) 14.3474000361955 $$$$ Structure206 csChFnd70/04020615342D 12 13 0 0 0 0 0 0 0 0999 V2000 3.6347 2.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6347 0.7012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8470 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0618 0.7012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0618 2.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8470 2.8025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4223 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.7012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4223 0.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0012 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8470 4.2025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 2 10 1 0 0 0 0 9 11 1 0 0 0 0 6 12 1 0 0 0 0 M END > (215) 215 > (215) C9H6ClNO > (215) 179.6055 > (215) 1 > (215) H > (215) 14 > (215) 1H14 > (215) Karson S. Putt > (215) C61-2 > (215) 1.16022271432327 > <_ Caspase_3 Inhibition> (215) -16.0222714323265 > <_ Inhibition Thapsigargin toxicity> (215) -25.1421998250954 > <_ PARP PARG Inhibition> (215) 24.7070906269826 $$$$ Structure207 csChFnd70/04020615342D 17 18 0 0 0 0 0 0 0 0999 V2000 0.0000 1.8336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3338 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1544 1.1339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3338 2.2648 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5544 1.1339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2544 2.3464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6544 3.7464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8668 4.4464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8668 5.8464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6544 6.5464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4419 5.8464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4419 4.4464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6544 7.9464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6544 2.3464 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.0544 2.3464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6544 0.9464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 15 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 11 14 1 0 0 0 0 8 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 2 0 0 0 0 M END > (216) 216 > (216) C10H13N3O3S > (216) 255.291 > (216) 1 > (216) I > (216) 14 > (216) 1I14 > (216) Karson S. Putt > (216) C65-1 > (216) 0.981894678640903 > <_ Caspase_3 Inhibition> (216) 1.81053213590966 > <_ Inhibition Thapsigargin toxicity> (216) -27.2810240470194 > <_ PARP PARG Inhibition> (216) 13.4906036812674 $$$$ Structure210 csChFnd70/04020615342D 6 6 0 0 0 0 0 0 0 0999 V2000 0.0000 1.8326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3315 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1544 1.1326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3315 2.2652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5495 1.1326 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 4 6 1 0 0 0 0 M END > (217) 217 > (217) C3H7N3 > (217) 85.1084 > (217) 1 > (217) J > (217) 14 > (217) 1J14 > (217) Karson S. Putt > (217) C60-1 > (217) 0.972449759317273 > <_ Caspase_3 Inhibition> (217) 2.75502406827275 > <_ Inhibition Thapsigargin toxicity> (217) -26.1770475844998 > <_ PARP PARG Inhibition> (217) 25.4868907297121 $$$$ Structure209 csChFnd70/04020615342D 12 13 0 0 0 0 0 0 0 0999 V2000 3.4122 3.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4122 2.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6245 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8393 2.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8393 3.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1998 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9900 3.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9900 2.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1998 1.4049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.4912 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6245 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6245 4.2025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 12 1 0 0 0 0 1 12 2 0 0 0 0 1 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 2 9 1 0 0 0 0 7 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (218) 218 > (218) C9H5Cl2N > (218) 198.0512 > (218) 1 > (218) K > (218) 14 > (218) 1K14 > (218) Karson S. Putt > (218) C66-2 > (218) 0.982945495866509 > <_ Caspase_3 Inhibition> (218) 1.70545041334911 > <_ Inhibition Thapsigargin toxicity> (218) -17.6742666914948 > <_ PARP PARG Inhibition> (218) 8.65943640789877 $$$$ Structure211 csChFnd70/04020615342D 18 19 0 0 0 0 0 0 0 0999 V2000 2.4249 3.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 1.4128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 3.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 4.2128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6755 3.8795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4612 3.1828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2506 3.8861 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2544 5.2861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4688 5.9828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6793 5.2795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 1.4128 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1128 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.0622 1.4128 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.0622 0.0128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1128 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 2 13 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 7 1 0 0 0 0 5 9 1 0 0 0 0 16 4 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 M END > (219) 219 > (219) C10H11N3O5 > (219) 253.214 > (219) 1 > (219) L > (219) 14 > (219) 1L14 > (219) Karson S. Putt > (219) C64 > (219) 0.0297485687358756 > <_ Caspase_3 Inhibition> (219) 97.0251431264124 > <_ Inhibition Thapsigargin toxicity> (219) -62.3607166970365 > <_ PARP PARG Inhibition> (219) 22.5679356724273 $$$$ Structure212 csChFnd70/04020615342D 17 19 0 0 0 0 0 0 0 0999 V2000 0.6975 4.8424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.6328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 2.4233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1001 2.4233 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7976 3.6328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0976 4.8448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1976 3.6328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8976 4.8448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1976 6.0594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7976 6.0594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8976 2.4208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2977 2.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9977 3.6328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2977 4.8448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9952 1.2124 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.3952 1.2124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2952 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 8 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 M END > (220) 220 > (220) C12H7N3O2 > (220) 225.2062 > (220) 1 > (220) M > (220) 14 > (220) 1M14 > (220) Karson S. Putt > (220) C65-2 > (220) 0.863376174870273 > <_ Caspase_3 Inhibition> (220) 13.6623825129727 > <_ Inhibition Thapsigargin toxicity> (220) -12.3160483474446 > <_ PARP PARG Inhibition> (220) 7.10419021160025 $$$$ Structure213 csChFnd70/04020615342D 16 18 0 0 0 0 0 0 0 0999 V2000 3.6282 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6282 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8406 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0530 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0530 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8406 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2157 2.6931 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5157 3.9056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1463 3.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2790 1.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2655 2.8000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4779 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5184 3.0368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9489 4.3158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5565 4.1695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 7 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 12 1 0 0 0 0 M END > (221) 221 > (221) C14H20N2 > (221) 216.3254 > (221) 1 > (221) N > (221) 14 > (221) 1N14 > (221) Karson S. Putt > (221) C67 > (221) 1.03334741557505 > <_ Caspase_3 Inhibition> (221) -3.33474155750497 > <_ Inhibition Thapsigargin toxicity> (221) -24.0068823723543 > <_ PARP PARG Inhibition> (221) 13.013629932213 $$$$ Structure214 csChFnd70/04020615342D 11 11 0 0 0 0 0 0 0 0999 V2000 0.0000 2.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 2.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.1952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4208 4.8928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6290 4.1952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4208 6.2881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6290 2.8001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 1 0 0 0 0 M END > (222) 222 > (222) C7H15N3O > (222) 157.215 > (222) 1 > (222) O > (222) 14 > (222) 1O14 > (222) Karson S. Putt > (222) C62-2 > (222) 1.02511497766559 > <_ Caspase_3 Inhibition> (222) -2.51149776655906 > <_ Inhibition Thapsigargin toxicity> (222) -23.1561629305016 > <_ PARP PARG Inhibition> (222) 4.11510803104555 $$$$ Structure215 csChFnd70/04020615342D 19 21 0 0 0 0 0 0 0 0999 V2000 2.4272 2.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4272 0.7012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2148 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2148 2.8025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6395 2.8000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8494 2.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8494 0.7012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6395 0.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0619 2.8011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2753 2.1028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4877 2.8028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7001 2.1028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9126 2.8028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9126 4.2028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7001 4.9028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4877 4.2028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1250 2.1028 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 2 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 15 19 1 0 0 0 0 M END > (223) 223 > (223) C17H12BrN > (223) 310.1925 > (223) 1 > (223) P > (223) 14 > (223) 1P14 > (223) Karson S. Putt > (223) C65 > (223) 0.89997446001764 > <_ Caspase_3 Inhibition> (223) 10.002553998236 > <_ Inhibition Thapsigargin toxicity> (223) -71.7592449102504 > <_ PARP PARG Inhibition> (223) 2.89970920800798 $$$$ Structure216 csChFnd70/04020615342D 8 7 0 0 0 0 0 0 0 0999 V2000 0.0000 1.8326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3315 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1544 1.1326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3315 2.2652 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.6315 3.4777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3214 3.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6089 2.2830 0.0000 I 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 M END > (224) 224 > (224) C6H14IN > (224) 227.0878 > (224) 1 > (224) A > (224) 15 > (224) 1A15 > (224) Karson S. Putt > (224) C64-1 > (224) 0.94698764961995 > <_ Caspase_3 Inhibition> (224) 5.30123503800499 > <_ Inhibition Thapsigargin toxicity> (224) -13.8850318753243 > <_ PARP PARG Inhibition> (224) 0.591409741879105 $$$$ Structure217 csChFnd70/04020615342D 14 14 0 0 0 0 0 0 0 0999 V2000 2.4222 2.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4222 0.7012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6346 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8494 0.7012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8494 2.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6346 2.8025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2099 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2099 0.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3110 1.7520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0986 2.4520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5235 2.4520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8861 1.7520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 2 10 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 M END > (225) 225 > (225) C9H10N2O3 > (225) 194.1896 > (225) 1 > (225) B > (225) 15 > (225) 1B15 > (225) Karson S. Putt > (225) C64 > (225) 0.93113212343481 > <_ Caspase_3 Inhibition> (225) 6.88678765651902 > <_ Inhibition Thapsigargin toxicity> (225) -10.2344511867796 > <_ PARP PARG Inhibition> (225) 1.30055580032238 $$$$ Structure218 csChFnd70/04020615342D 12 12 0 0 0 0 0 0 0 0999 V2000 2.4272 0.7012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4272 2.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2148 2.8025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2148 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6395 0.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8494 0.7012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8494 2.1012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6395 2.7975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0855 2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4855 2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 2 10 1 0 0 0 0 11 12 1 0 0 0 0 M END > (226) 226 > (226) C11H13N > (226) 159.2304 > (226) 1 > (226) C > (226) 15 > (226) 1C15 > (226) Karson S. Putt > (226) C65 > (226) 0.656197299384348 > <_ Caspase_3 Inhibition> (226) 34.3802700615652 > <_ Inhibition Thapsigargin toxicity> (226) -20.1575442648095 > <_ PARP PARG Inhibition> (226) 2.47546840343495 $$$$ Structure219 csChFnd70/04020615342D 8 8 0 0 0 0 0 0 0 0999 V2000 2.1544 1.2124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3315 0.0798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.5124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.9124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3315 2.3451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5544 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2544 2.4249 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2544 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 1 6 1 0 0 0 0 M END > (227) 227 > (227) C5H9NS2 > (227) 147.2528 > (227) 1 > (227) D > (227) 15 > (227) 1D15 > (227) Karson S. Putt > (227) C64 > (227) 0.847924809156514 > <_ Caspase_3 Inhibition> (227) 15.2075190843486 > <_ Inhibition Thapsigargin toxicity> (227) -16.6917365660837 > <_ PARP PARG Inhibition> (227) 7.17951572477033 $$$$ Structure220 csChFnd70/04020615342D 16 18 0 0 0 0 0 0 0 0999 V2000 0.0000 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 1.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 4.2000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.2000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 9 1 0 0 0 0 11 15 2 0 0 0 0 13 16 2 0 0 0 0 M END > (228) 228 > (228) C10H6N4O2 > (228) 214.183 > (228) 1 > (228) E > (228) 15 > (228) 1E15 > (228) Karson S. Putt > (228) C60-2 > (228) 0.926524694061003 > <_ Caspase_3 Inhibition> (228) 7.34753059389972 > <_ Inhibition Thapsigargin toxicity> (228) -23.4185941334328 > <_ PARP PARG Inhibition> (228) 6.66919639665655 $$$$ Structure221 csChFnd70/04020615342D 13 14 0 0 0 0 0 0 0 0999 V2000 1.2082 3.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2082 2.0951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4207 1.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6331 2.0951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6331 3.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4207 4.1951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8455 1.3951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0580 2.0951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0580 3.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8455 4.1951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4207 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.3976 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4207 5.5903 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 3 11 1 0 0 0 0 2 12 1 0 0 0 0 6 13 1 0 0 0 0 M END > (229) 229 > (229) C9H6Cl2N2 > (229) 213.0658 > (229) 1 > (229) F > (229) 15 > (229) 1F15 > (229) Karson S. Putt > (229) C67-3 > (229) 1.02127234426072 > <_ Caspase_3 Inhibition> (229) -2.12723442607177 > <_ Inhibition Thapsigargin toxicity> (229) -16.9278849765823 > <_ PARP PARG Inhibition> (229) 17.8427664751184 $$$$ Structure222 csChFnd70/04020615342D 14 15 0 0 0 0 0 0 0 0999 V2000 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7772 2.4623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7671 1.4724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1194 1.8347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4818 3.1870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4918 4.1770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1395 3.8146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8818 3.1870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 4 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 7 1 0 0 0 0 11 14 1 0 0 0 0 M END > (230) 230 > (230) C11H17N3 > (230) 191.2754 > (230) 1 > (230) G > (230) 15 > (230) 1G15 > (230) Karson S. Putt > (230) C60-1 > (230) 0.987758114402705 > <_ Caspase_3 Inhibition> (230) 1.2241885597295 > <_ Inhibition Thapsigargin toxicity> (230) -25.2505047659877 > <_ PARP PARG Inhibition> (230) 14.2441013056628 $$$$ Structure223 csChFnd70/04020615342D 12 13 0 0 0 0 0 0 0 0999 V2000 1.2124 2.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6347 2.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6347 3.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8470 4.2025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0618 3.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0618 2.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8470 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4223 1.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 3.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4223 4.1975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.2012 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8470 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 2 8 1 0 0 0 0 8 1 2 0 0 0 0 1 9 1 0 0 0 0 9 10 2 0 0 0 0 3 10 1 0 0 0 0 9 11 1 0 0 0 0 7 12 1 0 0 0 0 M END > (231) 231 > (231) C9H5Cl2N > (231) 198.0512 > (231) 1 > (231) H > (231) 15 > (231) 1H15 > (231) Karson S. Putt > (231) C63-2 > (231) 1.02157701907761 > <_ Caspase_3 Inhibition> (231) -2.15770190776122 > <_ Inhibition Thapsigargin toxicity> (231) -20.7728591487797 > <_ PARP PARG Inhibition> (231) 24.4964402868175 $$$$ Structure224 csChFnd70/04020615342D 18 20 0 0 0 0 0 0 0 0999 V2000 2.4222 2.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4222 0.7012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6346 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8494 0.7012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8494 2.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6346 2.8025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2099 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2099 0.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5369 4.8558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5369 3.4558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7494 2.7558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9618 3.4558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9618 4.8558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7494 5.5558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1743 5.5558 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.8393 3.0912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 2 10 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 11 1 0 0 0 0 15 17 1 0 0 0 0 5 18 1 0 0 0 0 18 12 1 0 0 0 0 M END > (232) 232 > (232) C16H12BrN > (232) 298.1815 > (232) 1 > (232) I > (232) 15 > (232) 1I15 > (232) Karson S. Putt > (232) B44-3 > (232) 0.992322018802657 > <_ Caspase_3 Inhibition> (232) 0.767798119734262 > <_ Inhibition Thapsigargin toxicity> (232) -23.6139298303991 > <_ PARP PARG Inhibition> (232) 12.921359561351 $$$$ Structure225 csChFnd70/04020615342D 9 9 0 0 0 0 0 0 0 0999 V2000 3.0424 0.9899 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.3193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3445 3.1430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4789 2.3193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6416 0.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6914 3.0193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6516 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 7 2 1 0 0 0 0 2 3 1 0 0 0 0 3 6 1 0 0 0 0 1 6 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 M END > (233) 233 > (233) C5H7NO3 > (233) 129.1152 > (233) 1 > (233) J > (233) 15 > (233) 1J15 > (233) Karson S. Putt > (233) B43 > (233) 0.971641438374506 > <_ Caspase_3 Inhibition> (233) 2.83585616254938 > <_ Inhibition Thapsigargin toxicity> (233) -23.7708827323789 > <_ PARP PARG Inhibition> (233) 24.032458156688 $$$$ Structure226 csChFnd70/04020615342D 13 14 0 0 0 0 0 0 0 0999 V2000 2.4272 2.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4272 0.7012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2148 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2148 2.8025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6395 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8494 2.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8494 0.7012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6395 0.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0619 2.8011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2742 0.7012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0618 0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 2 10 1 0 0 0 0 9 13 1 0 0 0 0 8 11 2 0 0 0 0 12 13 1 0 0 0 0 M END > (234) 234 > (234) C11H10O2 > (234) 174.1988 > (234) 1 > (234) K > (234) 15 > (234) 1K15 > (234) Karson S. Putt > (234) B43 > (234) 0.945775168205791 > <_ Caspase_3 Inhibition> (234) 5.42248317942087 > <_ Inhibition Thapsigargin toxicity> (234) -21.7672413258726 > <_ PARP PARG Inhibition> (234) 8.0169891256942 $$$$ Structure227 csChFnd70/04020615342D 18 19 0 0 0 0 0 0 0 0999 V2000 2.4222 7.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4222 5.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6343 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8494 5.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8494 7.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6346 7.7025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2099 7.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 7.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2099 4.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6343 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6343 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4216 1.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0618 4.9012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2741 5.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8467 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8467 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0591 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 4 14 1 0 0 0 0 11 12 2 0 0 0 0 12 16 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 M END > (235) 235 > (235) C15H14O3 > (235) 242.2738 > (235) 1 > (235) L > (235) 15 > (235) 1L15 > (235) Karson S. Putt > (235) B45-1 > (235) 0.896417847869442 > <_ Caspase_3 Inhibition> (235) 10.3582152130558 > <_ Inhibition Thapsigargin toxicity> (235) -24.8845292789068 > <_ PARP PARG Inhibition> (235) 21.6520230422065 $$$$ Structure228 csChFnd70/04020615342D 1 0 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 A 1 menthydrazone of 1-methyl-7-ketopyrrollizidine M END > (236) 236 > (236) R > (236) 1 > (236) M > (236) 15 > (236) 1M15 > (236) Karson S. Putt > (236) B43-2 > (236) 0.878920808385128 > <_ Caspase_3 Inhibition> (236) 12.1079191614872 > <_ Inhibition Thapsigargin toxicity> (236) -25.7511175765678 > <_ PARP PARG Inhibition> (236) 8.25092757096545 $$$$ Structure229 csChFnd70/04020615342D 15 16 0 0 0 0 0 0 0 0999 V2000 3.6396 3.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6396 2.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4275 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 3.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4272 4.2025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8524 4.1999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0618 3.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0618 2.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8522 1.4049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2743 4.2012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.2013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4275 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8522 0.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 2 10 1 0 0 0 0 8 11 2 0 0 0 0 5 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 10 15 1 0 0 0 0 M END > (237) 237 > (237) C11H10O4 > (237) 206.1976 > (237) 1 > (237) N > (237) 15 > (237) 1N15 > (237) Karson S. Putt > (237) B44-3 > (237) 1.00029330686908 > <_ Caspase_3 Inhibition> (237) -0.0293306869076541 > <_ Inhibition Thapsigargin toxicity> (237) -26.9596797168996 > <_ PARP PARG Inhibition> (237) 9.06075529399638 $$$$ Structure230 csChFnd70/04020615342D 18 18 0 0 0 0 0 0 0 0999 V2000 0.9899 3.7422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9899 2.3422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2024 1.6422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4148 2.3422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4148 3.7422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2024 4.4422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6273 4.4422 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.8397 3.7422 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.0521 4.4422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2646 3.7422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4770 4.4422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2646 2.3422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.3523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3623 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6273 5.8422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6273 7.2422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8397 2.3422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8397 0.9422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 5 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 2 13 1 0 0 0 0 7 15 1 0 0 0 0 8 17 1 0 0 0 0 10 12 2 0 0 0 0 13 14 1 0 0 0 0 15 16 3 0 0 0 0 17 18 3 0 0 0 0 M END > (238) 238 > (238) C13H12N2O3 > (238) 244.2494 > (238) 1 > (238) O > (238) 15 > (238) 1O15 > (238) Karson S. Putt > (238) B41-3 > (238) 0.86654728010731 > <_ Caspase_3 Inhibition> (238) 13.345271989269 > <_ Inhibition Thapsigargin toxicity> (238) -17.6758535770756 > <_ PARP PARG Inhibition> (238) 2.70200641907706 $$$$ Structure231 csChFnd70/04020615342D 18 19 0 0 0 0 0 0 0 0999 V2000 2.6124 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6124 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8249 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0373 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0373 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8249 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2133 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2133 0.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2497 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2497 4.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4622 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4622 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6746 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6746 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8871 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8871 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6746 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 7 9 1 0 0 0 0 8 9 1 0 0 0 0 5 10 1 4 0 0 0 10 11 1 4 0 0 0 10 12 2 0 0 0 0 13 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 14 2 0 0 0 0 15 18 2 0 0 0 0 M END > (239) 239 > (239) C12H11NO4 > (239) 233.2232 > (239) 1 > (239) P > (239) 15 > (239) 1P15 > (239) Karson S. Putt > (239) B44-2 > (239) 0.885530386555641 > <_ Caspase_3 Inhibition> (239) 11.4469613444359 > <_ Inhibition Thapsigargin toxicity> (239) -13.0114513630727 > <_ PARP PARG Inhibition> (239) 2.87415435103604 $$$$ Structure232 csChFnd70/04020615342D 12 12 0 0 0 0 0 0 0 0999 V2000 2.1000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 1.2124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3766 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3766 2.6124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7766 1.2124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8766 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4766 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 10 1 0 0 0 0 8 9 2 0 0 0 0 10 12 1 0 0 0 0 11 12 1 0 0 0 0 M END > (240) 240 > (240) C9H11NO2 > (240) 165.1914 > (240) 1 > (240) A > (240) 16 > (240) 1A16 > (240) Karson S. Putt > (240) B43-2 > (240) 1.08082694418281 > <_ Caspase_3 Inhibition> (240) -8.08269441828133 > <_ Inhibition Thapsigargin toxicity> (240) -6.56443114986968 > <_ PARP PARG Inhibition> (240) 0.36483514477566 $$$$ Structure233 csChFnd70/04020615342D 14 15 0 0 0 0 0 0 0 0999 V2000 3.6346 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6346 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8469 1.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0617 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0617 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8469 4.2013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4240 4.1987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 3.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2123 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4222 1.4038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.2002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2741 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2741 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4865 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 2 10 1 0 0 0 0 8 11 2 0 0 0 0 4 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 M END > (241) 241 > (241) C11H8O3 > (241) 188.1824 > (241) 1 > (241) B > (241) 16 > (241) 1B16 > (241) Karson S. Putt > (241) B43-1 > (241) 0.873442879534491 > <_ Caspase_3 Inhibition> (241) 12.6557120465509 > <_ Inhibition Thapsigargin toxicity> (241) 29.4850469507374 > <_ PARP PARG Inhibition> (241) 0.780951627915281 $$$$ Structure234 csChFnd70/04020615342D 24 27 0 0 0 0 0 0 0 0999 V2000 3.7564 3.5967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5793 2.4641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7564 1.3315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1890 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 1.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 1.0641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.1641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 3.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 3.1641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1869 4.8757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7946 5.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2252 6.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0481 7.4336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4786 8.7126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4404 7.2873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0098 6.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9688 4.2967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9688 5.6967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1812 6.3967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3937 5.6967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6061 6.3967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3937 4.2967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1812 3.5967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 11 17 2 0 0 0 0 1 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 18 24 2 0 0 0 0 M END > (242) 242 > (242) C20H14O4 > (242) 318.3282 > (242) 1 > (242) C > (242) 16 > (242) 1C16 > (242) Karson S. Putt > (242) B44-2 > (242) 0.930311366785219 > <_ Caspase_3 Inhibition> (242) 6.96886332147806 > <_ Inhibition Thapsigargin toxicity> (242) -18.3398660123078 > <_ PARP PARG Inhibition> (242) 3.5072009646385 $$$$ Structure235 csChFnd70/04020615342D 7 6 0 0 0 0 0 0 0 0999 V2000 4.8497 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 5 1 0 0 0 0 M END > (243) 243 > (243) C3H5ClO3 > (243) 124.5237 > (243) 1 > (243) D > (243) 16 > (243) 1D16 > (243) Karson S. Putt > (243) B36-1 > (243) 0.282398606179447 > <_ Caspase_3 Inhibition> (243) 71.7601393820553 > <_ Inhibition Thapsigargin toxicity> (243) -40.0353193619629 > <_ PARP PARG Inhibition> (243) 6.2838204259863 $$$$ Structure236 csChFnd70/04020615342D 12 12 0 0 0 0 0 0 0 0999 V2000 0.0000 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 1.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 5.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 4 10 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 M END > (244) 244 > (244) C7H5NO4 > (244) 167.1208 > (244) 1 > (244) E > (244) 16 > (244) 1E16 > (244) Karson S. Putt > (244) B36-3 > (244) 0.920804268927541 > <_ Caspase_3 Inhibition> (244) 7.91957310724595 > <_ Inhibition Thapsigargin toxicity> (244) -16.141979892672 > <_ PARP PARG Inhibition> (244) 6.40377594575584 $$$$ Structure237 csChFnd70/04020615342D 23 25 0 0 0 0 0 0 0 0999 V2000 0.7000 6.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 3.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 3.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 4.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 6.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9000 3.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 4.8497 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3000 3.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1000 3.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4000 4.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 4.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1000 6.0622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 1.2124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 3.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2000 4.8497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2000 2.4249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 7 18 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 11 1 0 0 0 0 15 17 1 0 0 0 0 14 21 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 M END > (245) 245 > (245) C17H11NO5 > (245) 309.2776 > (245) 1 > (245) F > (245) 16 > (245) 1F16 > (245) Karson S. Putt > (245) B44-1 > (245) 0.917595856570077 > <_ Caspase_3 Inhibition> (245) 8.24041434299229 > <_ Inhibition Thapsigargin toxicity> (245) -7.29846491135631 > <_ PARP PARG Inhibition> (245) 8.22626712218552 $$$$ Structure238 csChFnd70/04020615342D 7 6 0 0 0 0 0 0 0 0999 V2000 0.0000 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 3 7 2 0 0 0 0 M END > (246) 246 > (246) C4H9NO2 > (246) 103.1206 > (246) 1 > (246) G > (246) 16 > (246) 1G16 > (246) Karson S. Putt > (246) B44 > (246) 0.923111092541143 > <_ Caspase_3 Inhibition> (246) 7.68889074588573 > <_ Inhibition Thapsigargin toxicity> (246) -20.2044069796187 > <_ PARP PARG Inhibition> (246) 12.7187567958638 $$$$ Structure239 csChFnd70/04020615342D 11 10 0 0 0 0 0 0 0 0999 V2000 1.2124 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.7000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.4249 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 1 9 1 0 0 0 0 4 8 2 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 M END > (247) 247 > (247) C6H11NO4 > (247) 161.1572 > (247) 1 > (247) H > (247) 16 > (247) 1H16 > (247) Karson S. Putt > (247) B43-1 > (247) 0.833872460459092 > <_ Caspase_3 Inhibition> (247) 16.6127539540907 > <_ Inhibition Thapsigargin toxicity> (247) 0.88961673489863 > <_ PARP PARG Inhibition> (247) 23.4047981616407 $$$$ Structure240 csChFnd70/04020615342D 23 26 0 0 0 0 0 0 0 0999 V2000 0.1695 7.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.6894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1028 4.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3642 5.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5338 6.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4359 7.6024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5982 4.8337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8524 7.0653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5398 5.8553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8981 3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7290 3.9993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4935 3.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7841 2.4276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4702 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8748 1.1991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5842 2.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5718 2.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6981 1.7763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9815 2.3358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1386 3.7270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0125 4.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1077 1.5041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7701 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 7 9 1 0 0 0 0 9 8 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 10 1 0 0 0 0 11 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 11 1 0 0 0 0 19 22 1 0 0 0 0 14 23 1 0 0 0 0 M END > (248) 248 > (248) C20H16O3 > (248) 304.3446 > (248) 1 > (248) I > (248) 16 > (248) 1I16 > (248) Karson S. Putt > (248) B46-1 > (248) 1.01188338561775 > <_ Caspase_3 Inhibition> (248) -1.18833856177525 > <_ Inhibition Thapsigargin toxicity> (248) -16.15829506005 > <_ PARP PARG Inhibition> (248) 9.69391623684898 $$$$ Structure241 csChFnd70/04020615342D 11 10 0 0 0 0 0 0 0 0999 V2000 1.2124 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4871 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4871 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 2 10 2 0 0 0 0 8 11 2 0 0 0 0 M END > (249) 249 > (249) C7H12O4 > (249) 160.1694 > (249) 1 > (249) J > (249) 16 > (249) 1J16 > (249) Karson S. Putt > (249) B44-3 > (249) 0.963657714601276 > <_ Caspase_3 Inhibition> (249) 3.6342285398724 > <_ Inhibition Thapsigargin toxicity> (249) -22.8624403275233 > <_ PARP PARG Inhibition> (249) 26.8801499338304 $$$$ Structure242 csChFnd70/04020615342D 18 18 0 0 0 0 0 0 0 0999 V2000 6.0622 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4871 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4871 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 2.8000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 0.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 2 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 12 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 M END > (250) 250 > (250) C12H16N2O4 > (250) 252.2694 > (250) 1 > (250) K > (250) 16 > (250) 1K16 > (250) Karson S. Putt > (250) B43 > (250) 0.871260412989012 > <_ Caspase_3 Inhibition> (250) 12.8739587010988 > <_ Inhibition Thapsigargin toxicity> (250) -25.8468762033366 > <_ PARP PARG Inhibition> (250) 12.9623893283903 $$$$ Structure250 csChFnd70/04020615342D 22 24 0 0 0 0 0 0 0 0999 V2000 1.2117 6.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4253 4.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6372 4.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6364 6.3986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4239 7.0979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.2971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8489 7.0986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0611 6.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4135 6.7619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4251 5.0468 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7774 5.4091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4138 4.0571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7751 2.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7845 1.7153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1475 0.3623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4998 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4898 0.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1274 2.3422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1135 7.9743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4253 2.8979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2129 2.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 3 21 1 0 0 0 0 2 7 1 0 0 0 0 5 8 1 4 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 14 1 0 0 0 0 10 20 2 0 0 0 0 21 22 1 0 0 0 0 M END > (251) 251 > (251) C17H13NO4 > (251) 295.294 > (251) 1 > (251) L > (251) 16 > (251) 1L16 > (251) Karson S. Putt > (251) B41 > (251) 0.915052754527046 > <_ Caspase_3 Inhibition> (251) 8.4947245472954 > <_ Inhibition Thapsigargin toxicity> (251) -21.6693503216047 > <_ PARP PARG Inhibition> (251) 23.7873258261893 $$$$ Structure249 csChFnd70/04020615342D 21 22 0 0 0 0 0 0 0 0999 V2000 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 4.9000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.2746 6.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 6.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 4.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 8 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 M END > (252) 252 > (252) C17H16O3 > (252) 268.3116 > (252) 1 > (252) M > (252) 16 > (252) 1M16 > (252) Karson S. Putt > (252) B45-2 > (252) 0.874928946498517 > <_ Caspase_3 Inhibition> (252) 12.5071053501483 > <_ Inhibition Thapsigargin toxicity> (252) -40.2777657246104 > <_ PARP PARG Inhibition> (252) 8.53439731489147 $$$$ Structure248 csChFnd70/04020615342D 12 12 0 0 0 0 0 0 0 0999 V2000 0.0000 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3315 1.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1544 2.8000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3315 3.9326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3668 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5792 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7917 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0041 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2166 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4290 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4290 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 6 4 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 M END > (253) 253 > (253) C8H14O4 > (253) 174.1962 > (253) 1 > (253) N > (253) 16 > (253) 1N16 > (253) Karson S. Putt > (253) B45-3 > (253) 0.842278998263918 > <_ Caspase_3 Inhibition> (253) 15.7721001736082 > <_ Inhibition Thapsigargin toxicity> (253) -17.3863461389214 > <_ PARP PARG Inhibition> (253) 9.62775954383699 $$$$ Structure247 csChFnd70/04020615342D 10 9 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6374 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8498 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0623 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2748 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4872 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6997 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0623 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 6 10 2 0 0 0 0 M END > (254) 254 > (254) C7H15NO2 > (254) 145.201 > (254) 1 > (254) O > (254) 16 > (254) 1O16 > (254) Karson S. Putt > (254) B43 > (254) 0.867828157908929 > <_ Caspase_3 Inhibition> (254) 13.2171842091071 > <_ Inhibition Thapsigargin toxicity> (254) -23.1510551425383 > <_ PARP PARG Inhibition> (254) 3.53603813061307 $$$$ Structure246 csChFnd70/04020615342D 14 14 0 0 0 0 0 0 0 0999 V2000 2.4249 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 5 13 1 0 0 0 0 13 14 2 0 0 0 0 M END > (255) 255 > (255) C10H8O4 > (255) 192.1708 > (255) 1 > (255) P > (255) 16 > (255) 1P16 > (255) Karson S. Putt > (255) B33-1 > (255) 0.892513035930519 > <_ Caspase_3 Inhibition> (255) 10.7486964069481 > <_ Inhibition Thapsigargin toxicity> (255) -27.9799975552044 > <_ PARP PARG Inhibition> (255) 7.79794476384994 $$$$ Structure245 csChFnd70/04020615342D 9 9 0 0 0 0 0 0 0 0999 V2000 1.3523 1.8326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3523 0.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6838 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5067 1.1326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6838 2.2652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1950 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.8590 1.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2213 2.8473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8489 0.5050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 1 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 M END > (256) 256 > (256) C5H3BrO3 > (256) 190.9809 > (256) 1 > (256) A > (256) 17 > (256) 1A17 > (256) Karson S. Putt > (256) B35-2 > (256) 1.00943355137581 > <_ Caspase_3 Inhibition> (256) -0.9433551375811 > <_ Inhibition Thapsigargin toxicity> (256) -8.72274431033332 > <_ PARP PARG Inhibition> (256) 0.300250574779352 $$$$ Structure244 csChFnd70/04020615342D 20 21 0 0 0 0 0 0 0 0999 V2000 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 4 19 1 0 0 0 0 14 20 1 0 0 0 0 M END > (257) 257 > (257) C17H12Cl2O > (257) 303.1872 > (257) 1 > (257) B > (257) 17 > (257) 1B17 > (257) Karson S. Putt > (257) C31-3 > (257) 0.834985456218751 > <_ Caspase_3 Inhibition> (257) 16.5014543781249 > <_ Inhibition Thapsigargin toxicity> (257) -12.1859237298159 > <_ PARP PARG Inhibition> (257) 0.606051081057096 $$$$ Structure243 csChFnd70/04020615342D 12 11 0 0 0 0 0 0 0 0999 V2000 0.0000 1.4000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6374 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8498 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0623 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2748 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4872 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6997 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9121 2.1000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6374 3.5001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2748 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 4 11 2 0 0 0 0 7 12 2 0 0 0 0 M END > (258) 258 > (258) C8H12Cl2O2 > (258) 211.0876 > (258) 1 > (258) C > (258) 17 > (258) 1C17 > (258) Karson S. Putt > (258) C35-1 > (258) 0.825484576214477 > <_ Caspase_3 Inhibition> (258) 17.4515423785523 > <_ Inhibition Thapsigargin toxicity> (258) -19.0583284590324 > <_ PARP PARG Inhibition> (258) 2.65558088649008 $$$$ Structure251 csChFnd70/04020615342D 10 9 0 0 0 0 0 0 0 0999 V2000 0.0000 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 1.4000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0622 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4871 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 4 5 2 0 0 0 0 6 4 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 6 10 1 0 0 0 0 M END > (259) 259 > (259) C8H16O2 > (259) 144.2132 > (259) 1 > (259) D > (259) 17 > (259) 1D17 > (259) Karson S. Putt > (259) C35 > (259) 1.0289949181909 > <_ Caspase_3 Inhibition> (259) -2.89949181909004 > <_ Inhibition Thapsigargin toxicity> (259) -21.8871999577492 > <_ PARP PARG Inhibition> (259) 6.45891601945575 $$$$ Structure252 csChFnd70/04020615342D 12 12 0 0 0 0 0 0 0 0999 V2000 0.0000 4.8497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 4.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 6.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 3.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 3.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 2.4249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3000 3.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 4 12 2 0 0 0 0 M END > (260) 260 > (260) C9H10O3 > (260) 166.1762 > (260) 1 > (260) E > (260) 17 > (260) 1E17 > (260) Karson S. Putt > (260) C35 > (260) 0.835787559308121 > <_ Caspase_3 Inhibition> (260) 16.4212440691879 > <_ Inhibition Thapsigargin toxicity> (260) -18.8183120149306 > <_ PARP PARG Inhibition> (260) 4.99179372650436 $$$$ Structure253 csChFnd70/04020615342D 17 18 0 0 0 0 0 0 0 0999 V2000 1.2124 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6383 3.5017 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9275 5.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3275 5.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0275 6.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3275 7.4601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9275 7.4601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2275 6.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 2 11 2 0 0 0 0 4 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 12 1 0 0 0 0 M END > (261) 261 > (261) C15H21NO > (261) 231.337 > (261) 1 > (261) F > (261) 17 > (261) 1F17 > (261) Karson S. Putt > (261) C35 > (261) 0.894931780905423 > <_ Caspase_3 Inhibition> (261) 10.5068219094577 > <_ Inhibition Thapsigargin toxicity> (261) -11.2446526295066 > <_ PARP PARG Inhibition> (261) 10.5191563153805 $$$$ Structure254 csChFnd70/04020615342D 10 9 0 0 0 0 0 0 0 0999 V2000 8.4873 2.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2748 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2748 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0623 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8498 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6374 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0623 2.8001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 2 10 2 0 0 0 0 M END > (262) 262 > (262) C9H18O > (262) 142.2406 > (262) 1 > (262) G > (262) 17 > (262) 1G17 > (262) Karson S. Putt > (262) C35-2 > (262) 0.926164058563463 > <_ Caspase_3 Inhibition> (262) 7.3835941436537 > <_ Inhibition Thapsigargin toxicity> (262) -17.4755092724948 > <_ PARP PARG Inhibition> (262) 12.6489666839188 $$$$ Structure255 csChFnd70/04020615342D 18 19 0 0 0 0 0 0 0 0999 V2000 0.0000 2.1121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.2121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4871 2.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6967 2.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6883 0.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8965 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1131 0.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1131 2.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8965 2.8145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 M END > (263) 263 > (263) C17H14O > (263) 234.297 > (263) 1 > (263) H > (263) 17 > (263) 1H17 > (263) Karson S. Putt > (263) C31-2 > (263) 0.924429277463206 > <_ Caspase_3 Inhibition> (263) 7.55707225367943 > <_ Inhibition Thapsigargin toxicity> (263) 57.4845520407969 > <_ PARP PARG Inhibition> (263) 13.0464015138018 $$$$ Structure256 csChFnd70/04020615342D 29 30 0 0 0 0 0 0 0 0999 V2000 2.4250 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6374 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8498 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8498 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6374 2.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0623 2.8001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2748 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4872 2.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6997 2.1000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 10.9121 2.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6997 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1247 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3371 2.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5495 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3371 4.2001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7620 2.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9745 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1869 2.8001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3994 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3994 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6119 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8243 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8243 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6119 2.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0368 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2492 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 20 1 0 0 0 0 23 26 1 0 0 0 0 2 28 1 0 0 0 0 26 27 1 0 0 0 0 28 29 1 0 0 0 0 M END > (264) 264 > (264) C24H32O5 > (264) 400.5138 > (264) 1 > (264) I > (264) 17 > (264) 1I17 > (264) Karson S. Putt > (264) C36 > (264) 0.854807972876887 > <_ Caspase_3 Inhibition> (264) 14.5192027123113 > <_ Inhibition Thapsigargin toxicity> (264) -16.7516414967604 > <_ PARP PARG Inhibition> (264) 12.3741008997 $$$$ Structure257 csChFnd70/04020615342D 14 13 0 0 0 0 0 0 0 0999 V2000 1.2124 1.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.0951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 1.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.0951 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0622 1.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.0951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5497 3.3076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8598 3.0851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9020 3.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2543 4.0323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2221 4.4374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6474 3.7851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 3 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 5 13 2 0 0 0 0 1 14 3 0 0 0 0 M END > (265) 265 > (265) C11H16N2O > (265) 192.2602 > (265) 1 > (265) J > (265) 17 > (265) 1J17 > (265) Karson S. Putt > (265) C36-1 > (265) 0.855168608374437 > <_ Caspase_3 Inhibition> (265) 14.4831391625563 > <_ Inhibition Thapsigargin toxicity> (265) -14.0719868328169 > <_ PARP PARG Inhibition> (265) 14.4656056681145 $$$$ Structure258 csChFnd70/04020615342D 20 21 0 0 0 0 0 0 0 0999 V2000 4.8497 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.2000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.2746 4.9000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 7.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 7.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 1 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 14 1 0 0 0 0 13 20 2 0 0 0 0 M END > (266) 266 > (266) C16H26BrNO2 > (266) 344.2909 > (266) 1 > (266) K > (266) 17 > (266) 1K17 > (266) Karson S. Putt > (266) C34-1 > (266) 1.03756933803769 > <_ Caspase_3 Inhibition> (266) -3.75693380376947 > <_ Inhibition Thapsigargin toxicity> (266) -15.9406437846031 > <_ PARP PARG Inhibition> (266) 10.865459485149 $$$$ Structure259 csChFnd70/04020615342D 10 9 0 0 0 0 0 0 0 0999 V2000 3.6374 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8498 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8498 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0623 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5124 0.8876 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.8001 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9124 3.3125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 1 5 1 0 0 0 0 M END > (267) 267 > (267) C5H5F3O2 > (267) 154.0885 > (267) 1 > (267) L > (267) 17 > (267) 1L17 > (267) Karson S. Putt > (267) C33-3 > (267) 0.882191399276649 > <_ Caspase_3 Inhibition> (267) 11.7808600723351 > <_ Inhibition Thapsigargin toxicity> (267) -21.6519441703898 > <_ PARP PARG Inhibition> (267) 10.4166368157831 $$$$ Structure260 csChFnd70/04020615342D 8 7 0 0 0 0 0 0 0 0999 V2000 0.0000 2.1000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.4000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 M END > (268) 268 > (268) C4H4Br2O2 > (268) 243.8824 > (268) 1 > (268) M > (268) 17 > (268) 1M17 > (268) Karson S. Putt > (268) C33 > (268) 0.776332445040517 > <_ Caspase_3 Inhibition> (268) 22.3667554959483 > <_ Inhibition Thapsigargin toxicity> (268) -33.0355174747096 > <_ PARP PARG Inhibition> (268) 5.03213576207044 $$$$ Structure261 csChFnd70/04020615342D 8 7 0 0 0 0 0 0 0 0999 V2000 1.2140 2.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4269 1.9232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0010 1.9232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.5232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4169 2.9132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7692 2.5508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6102 0.5353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9038 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 0 0 0 1 2 1 0 0 0 0 2 5 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 M END > (269) 269 > (269) C5H12O3 > (269) 120.148 > (269) 1 > (269) N > (269) 17 > (269) 1N17 > (269) Karson S. Putt > (269) 0.83033450187111 > <_ Caspase_3 Inhibition> (269) 16.966549812889 > <_ Inhibition Thapsigargin toxicity> (269) -16.5938951519902 > <_ PARP PARG Inhibition> (269) 12.6022878817465 $$$$ Structure262 csChFnd70/04020615342D 24 25 0 0 0 0 0 0 0 0999 V2000 11.2176 1.4210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8176 1.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4178 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0179 1.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6181 1.3789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2182 1.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6175 1.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3266 0.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7266 0.2349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4174 1.4526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7084 2.6597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3084 2.6492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5091 2.5755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1045 2.5623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4182 1.3473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1273 0.1402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5273 0.1507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4284 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3992 3.8774 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 16.7992 3.8879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6992 5.0898 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.4045 3.7748 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0000 3.7748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1023 4.9833 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 7 1 0 0 0 0 11 19 1 0 0 0 0 6 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 6 1 0 0 0 0 14 22 1 0 0 0 0 3 18 2 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 M END > (270) 270 > (270) C17H12N2O5 > (270) 324.2922 > (270) 1 > (270) O > (270) 17 > (270) 1O17 > (270) Karson S. Putt > (270) C31-3 > (270) 0.93090828071219 > <_ Caspase_3 Inhibition> (270) 6.90917192878101 > <_ Inhibition Thapsigargin toxicity> (270) -16.9305628459999 > <_ PARP PARG Inhibition> (270) 4.29094414127 $$$$ Structure263 csChFnd70/04020615342D 18 19 0 0 0 0 0 0 0 0999 V2000 9.7994 1.4150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3994 1.4075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9996 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5996 1.3925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1998 1.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 1.3775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1993 1.4224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9057 0.2138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3057 0.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9992 1.4374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2927 2.6461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8928 2.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0935 2.5862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6935 2.5787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7065 0.1539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1065 0.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0071 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 7 1 0 0 0 0 6 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 6 1 0 0 0 0 3 18 2 0 0 0 0 M END > (271) 271 > (271) C17H14O > (271) 234.297 > (271) 1 > (271) P > (271) 17 > (271) 1P17 > (271) Karson S. Putt > (271) C31-2 > (271) 0.924534980971103 > <_ Caspase_3 Inhibition> (271) 7.54650190288974 > <_ Inhibition Thapsigargin toxicity> (271) 56.8249531310864 > <_ PARP PARG Inhibition> (271) 3.0135301583696 $$$$ Structure264 csChFnd70/04020615342D 20 20 0 0 0 0 0 0 0 0999 V2000 3.6373 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 4.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 5.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 7 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 2 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 M END > (272) 272 > (272) C14H14O2 > (272) 214.2634 > (272) 1 > (272) A > (272) 18 > (272) 1A18 > (272) Karson S. Putt > (272) C32-3 > (272) 1.10020177539573 > <_ Caspase_3 Inhibition> (272) -10.0201775395727 > <_ Inhibition Thapsigargin toxicity> (272) -31.9850488103689 > <_ PARP PARG Inhibition> (272) 0.145328086003162 $$$$ Structure265 csChFnd70/04020615342D 18 19 0 0 0 0 0 0 0 0999 V2000 2.1000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 2.6124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4124 3.3124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4124 4.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 5.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9876 4.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9876 3.3124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 2.6124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 12 1 0 0 0 0 9 18 2 0 0 0 0 M END > (273) 273 > (273) C17H18O > (273) 238.3286 > (273) 1 > (273) B > (273) 18 > (273) 1B18 > (273) Karson S. Putt > (273) C36-2 > (273) 0.909477119937264 > <_ Caspase_3 Inhibition> (273) 9.05228800627364 > <_ Inhibition Thapsigargin toxicity> (273) -2.32828968199556 > <_ PARP PARG Inhibition> (273) 0.667892109516872 $$$$ Structure266 csChFnd70/04020615342D 17 18 0 0 0 0 0 0 0 0999 V2000 2.7046 4.2416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0569 4.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0468 3.6140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3991 3.9763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7146 5.2315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3623 4.8692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.5169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9899 2.5269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3422 2.8893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4192 5.9562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3903 2.9855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3281 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3282 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5406 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7531 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7531 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5406 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 1 1 0 0 0 0 2 10 2 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 12 1 0 0 0 0 M END > (274) 274 > (274) C15H27NO > (274) 237.3844 > (274) 1 > (274) C > (274) 18 > (274) 1C18 > (274) Karson S. Putt > (274) C36-1 > (274) 0.85434321468163 > <_ Caspase_3 Inhibition> (274) 14.565678531837 > <_ Inhibition Thapsigargin toxicity> (274) -17.0857305017013 > <_ PARP PARG Inhibition> (274) 2.10091813706384 $$$$ Structure267 csChFnd70/04020615342D 20 21 0 0 0 0 0 0 0 0999 V2000 1.2124 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 2 19 1 0 0 0 0 16 20 1 0 0 0 0 M END > (275) 275 > (275) C17H12Cl2O > (275) 303.1872 > (275) 1 > (275) D > (275) 18 > (275) 1D18 > (275) Karson S. Putt > (275) C31-3 > (275) 0.985563212150408 > <_ Caspase_3 Inhibition> (275) 1.44367878495918 > <_ Inhibition Thapsigargin toxicity> (275) -36.8774170560942 > <_ PARP PARG Inhibition> (275) 4.7830492792015 $$$$ Structure268 csChFnd70/04020615342D 13 13 0 0 0 0 0 0 0 0999 V2000 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 4.2000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 0.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 5 1 0 0 0 0 8 7 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 7 9 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 M END > (276) 276 > (276) C10H13BrO2 > (276) 245.1155 > (276) 1 > (276) E > (276) 18 > (276) 1E18 > (276) Karson S. Putt > (276) C33 > (276) 0.939966042338571 > <_ Caspase_3 Inhibition> (276) 6.00339576614295 > <_ Inhibition Thapsigargin toxicity> (276) -20.8629644956667 > <_ PARP PARG Inhibition> (276) 3.88746159712484 $$$$ Structure269 csChFnd70/04020615342D 14 14 0 0 0 0 0 0 0 0999 V2000 5.6000 3.4148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 3.4148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 2.2024 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2000 0.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 0.9899 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3000 2.2024 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.5899 4.4048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2101 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7000 2.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4000 3.4148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8000 3.4148 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 2.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 0.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9899 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 1 7 2 0 0 0 0 4 8 2 0 0 0 0 6 9 1 0 0 0 0 3 12 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > (277) 277 > (277) C8H12Cl2N2O2 > (277) 239.101 > (277) 1 > (277) F > (277) 18 > (277) 1F18 > (277) Karson S. Putt > (277) C36 > (277) 0.951333929150706 > <_ Caspase_3 Inhibition> (277) 4.86660708492942 > <_ Inhibition Thapsigargin toxicity> (277) -0.269553591729541 > <_ PARP PARG Inhibition> (277) 7.34343739795218 $$$$ Structure270 csChFnd70/04020615342D 18 19 0 0 0 0 0 0 0 0999 V2000 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 0.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4871 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4871 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 M END > (278) 278 > (278) C16H14O2 > (278) 238.2854 > (278) 1 > (278) G > (278) 18 > (278) 1G18 > (278) Karson S. Putt > (278) C36-2 > (278) 0.839263339362036 > <_ Caspase_3 Inhibition> (278) 16.0736660637964 > <_ Inhibition Thapsigargin toxicity> (278) -16.7754943706474 > <_ PARP PARG Inhibition> (278) 5.87565670467813 $$$$ Structure271 csChFnd70/04020615342D 8 9 0 0 0 0 0 0 0 0999 V2000 2.6124 1.9124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6124 3.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8250 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2250 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 5 1 0 0 0 0 1 3 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 8 1 0 0 0 0 1 6 1 0 0 0 0 M END > (279) 279 > (279) C7H10O > (279) 110.1554 > (279) 1 > (279) H > (279) 18 > (279) 1H18 > (279) Karson S. Putt > (279) C33-1 > (279) 0.93448976427401 > <_ Caspase_3 Inhibition> (279) 6.55102357259901 > <_ Inhibition Thapsigargin toxicity> (279) -17.9493433888983 > <_ PARP PARG Inhibition> (279) 19.0969124346491 $$$$ Structure272 csChFnd70/04020615342D 16 17 0 0 0 0 0 0 0 0999 V2000 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2247 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8249 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6247 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0247 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7247 0.8876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1247 0.8876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8247 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1247 3.3124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7247 3.3124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 11 1 0 0 0 0 M END > (280) 280 > (280) C15H16O > (280) 212.2908 > (280) 1 > (280) I > (280) 18 > (280) 1I18 > (280) Karson S. Putt > (280) C31-1 > (280) 0.85174312715686 > <_ Caspase_3 Inhibition> (280) 14.825687284314 > <_ Inhibition Thapsigargin toxicity> (280) -22.7664833400569 > <_ PARP PARG Inhibition> (280) 6.82193497219073 $$$$ Structure273 csChFnd70/04020615342D 20 21 0 0 0 0 0 0 0 0999 V2000 4.1998 1.2647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5998 1.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9996 1.2486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3996 1.2406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7994 1.2325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8075 2.6325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1994 1.2245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8925 0.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2924 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9994 1.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3064 2.4248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9064 2.4329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3993 1.2004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 1.2727 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.1069 2.4891 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7070 2.4972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6930 0.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0930 0.0643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3233 3.1821 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 7 1 0 0 0 0 10 13 1 0 0 0 0 1 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 14 1 0 0 0 0 15 20 1 0 0 0 0 M END > (281) 281 > (281) C15H27BrN2O2 > (281) 347.2945 > (281) 1 > (281) J > (281) 18 > (281) 1J18 > (281) Karson S. Putt > (281) C34-1 > (281) 0.991519915713296 > <_ Caspase_3 Inhibition> (281) 0.84800842867043 > <_ Inhibition Thapsigargin toxicity> (281) -13.3666657823085 > <_ PARP PARG Inhibition> (281) 20.3603381118003 $$$$ Structure274 csChFnd70/04020615342D 23 25 0 0 0 0 0 0 0 0999 V2000 1.2082 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2082 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4208 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6332 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6332 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4208 2.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8456 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0581 0.7000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0581 2.1000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.8456 2.8001 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.2706 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4830 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4830 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2706 2.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6913 0.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2706 4.1952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4208 4.1952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8456 4.1952 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0539 4.8928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6374 4.8928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0539 6.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4540 4.8928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 8 9 1 0 0 0 0 10 5 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 10 9 1 0 0 0 0 7 8 1 0 0 0 0 2 15 1 0 0 0 0 12 16 1 0 0 0 0 14 17 1 0 0 0 0 6 18 1 0 0 0 0 10 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 M END > (282) 282 > (282) C22H28O > (282) 308.4626 > (282) 1 > (282) K > (282) 18 > (282) 1K18 > (282) Karson S. Putt > (282) C36 > (282) 0.906141622110217 > <_ Caspase_3 Inhibition> (282) 9.38583778897831 > <_ Inhibition Thapsigargin toxicity> (282) -22.695916521884 > <_ PARP PARG Inhibition> (282) 8.81306025479738 $$$$ Structure275 csChFnd70/04020615342D 10 10 0 0 0 0 0 0 0 0999 V2000 0.0000 1.3927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 3.4880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4208 1.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4208 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6290 2.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9080 1.5233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8448 2.5638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1448 3.7762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7753 3.4851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 6 1 0 0 0 0 M END > (283) 283 > (283) C9H14O > (283) 138.209 > (283) 1 > (283) L > (283) 18 > (283) 1L18 > (283) Karson S. Putt > (283) C34 > (283) 0.994852685138881 > <_ Caspase_3 Inhibition> (283) 0.514731486111883 > <_ Inhibition Thapsigargin toxicity> (283) -11.2328501679991 > <_ PARP PARG Inhibition> (283) 12.7530214032899 $$$$ Structure276 csChFnd70/04020615342D 14 13 0 0 0 0 0 0 0 0999 V2000 0.0000 3.6206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3211 4.0840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3829 3.1716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7040 3.6350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7659 2.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0869 3.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1487 2.2737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4698 2.7371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5317 1.8247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8528 2.2882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9146 1.3758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2357 1.8392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5803 5.4597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6554 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 2 13 2 0 0 0 0 11 14 2 0 0 0 0 M END > (284) 284 > (284) C12H22O2 > (284) 198.3046 > (284) 1 > (284) M > (284) 18 > (284) 1M18 > (284) Karson S. Putt > (284) C36-1 > (284) 0.911744856515081 > <_ Caspase_3 Inhibition> (284) 8.8255143484919 > <_ Inhibition Thapsigargin toxicity> (284) -21.1376940618493 > <_ PARP PARG Inhibition> (284) 4.61921520089949 $$$$ Structure277 csChFnd70/04020615342D 24 26 0 0 0 0 0 0 0 0999 V2000 5.9442 8.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1866 7.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4290 5.9536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6713 4.7764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9137 3.5993 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1561 2.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0093 7.8884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3638 6.3730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2517 6.7113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7184 2.4378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7577 2.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.3123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6407 0.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0391 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7967 1.1773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1378 2.3207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0702 0.9224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2472 0.1634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4944 0.8051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5621 2.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3825 2.9626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9607 3.0773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6508 1.0394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8256 0.2855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 6 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 22 10 2 0 0 0 0 10 23 1 0 0 0 0 23 24 2 0 0 0 0 17 24 1 0 0 0 0 M END > (285) 285 > (285) C23H24O > (285) 316.442 > (285) 1 > (285) N > (285) 18 > (285) 1N18 > (285) Karson S. Putt > (285) C36-3 > (285) 0.962588243815455 > <_ Caspase_3 Inhibition> (285) 3.74117561845452 > <_ Inhibition Thapsigargin toxicity> (285) -10.0948052556659 > <_ PARP PARG Inhibition> (285) 7.70604780277367 $$$$ Structure278 csChFnd70/04020615342D 10 9 0 0 0 0 0 0 0 0999 V2000 2.1000 3.6374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 2.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8876 4.3374 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8001 4.8498 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3125 2.9374 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3125 1.9124 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8001 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8876 0.5124 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 M END > (286) 286 > (286) C3Cl6O > (286) 264.7504 > (286) 1 > (286) O > (286) 18 > (286) 1O18 > (286) Karson S. Putt > (286) C33-1 > (286) 0.881115710637423 > <_ Caspase_3 Inhibition> (286) 11.8884289362577 > <_ Inhibition Thapsigargin toxicity> (286) 15.3670714299352 > <_ PARP PARG Inhibition> (286) 1.36770127483558 $$$$ Structure279 csChFnd70/04020615342D 14 14 0 0 0 0 0 0 0 0999 V2000 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 6 14 1 0 0 0 0 M END > (287) 287 > (287) C12H23NO > (287) 197.3198 > (287) 1 > (287) P > (287) 18 > (287) 1P18 > (287) Karson S. Putt > (287) C34-2 > (287) 0.907603658464199 > <_ Caspase_3 Inhibition> (287) 9.23963415358013 > <_ Inhibition Thapsigargin toxicity> (287) -83.2021776533285 > <_ PARP PARG Inhibition> (287) 1.41059959803894 $$$$ Structure280 csChFnd70/04020615342D 8 7 0 0 0 0 0 0 0 0999 V2000 2.4250 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6374 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8498 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0623 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2748 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4873 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 3 0 0 0 0 4 5 1 0 0 0 0 7 8 3 0 0 0 0 1 7 1 0 0 0 0 M END > (288) 288 > (288) C6H8N2 > (288) 108.1426 > (288) 1 > (288) A > (288) 19 > (288) 1A19 > (288) Karson S. Putt > (288) C42-2 > (288) 1.13972039477361 > <_ Caspase_3 Inhibition> (288) -13.972039477361 > <_ Inhibition Thapsigargin toxicity> (288) -2.35154747378971 > <_ PARP PARG Inhibition> (288) -0.293547021988741 $$$$ Structure281 csChFnd70/04020615342D 18 19 0 0 0 0 0 0 0 0999 V2000 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.1952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4208 4.8928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0042 4.8928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4208 6.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6332 2.7977 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.8456 2.0976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0581 2.7977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0581 4.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8456 4.8977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6332 4.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6290 6.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8414 7.6856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 10 17 1 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 11 1 0 0 0 0 17 18 3 0 0 0 0 M END > (289) 289 > (289) C14H15NO3 > (289) 245.2774 > (289) 1 > (289) B > (289) 19 > (289) 1B19 > (289) Karson S. Putt > (289) C42-2 > (289) 0.879726135153102 > <_ Caspase_3 Inhibition> (289) 12.0273864846898 > <_ Inhibition Thapsigargin toxicity> (289) 11.0416676481389 > <_ PARP PARG Inhibition> (289) 0.0328691048943421 $$$$ Structure282 csChFnd70/04020615342D 5 4 0 0 0 0 0 0 0 0999 V2000 1.4000 0.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7988 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1988 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 1.4024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 3 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 M END > (290) 290 > (290) C4H5N > (290) 67.0902 > (290) 1 > (290) D > (290) 19 > (290) 1D19 > (290) Karson S. Putt > (290) C42 > (290) 0.846861190468014 > <_ Caspase_3 Inhibition> (290) 15.3138809531986 > <_ Inhibition Thapsigargin toxicity> (290) -31.2906375982288 > <_ PARP PARG Inhibition> (290) 3.50726439850963 $$$$ Structure283 csChFnd70/04020615342D 9 9 0 0 0 0 0 0 0 0999 V2000 0.9899 2.3899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9899 0.9899 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3214 0.5573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1443 1.6899 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3214 2.8226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5443 1.6899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2443 2.9024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2443 0.4775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 4 7 1 0 0 0 0 2 6 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 M END > (291) 291 > (291) C5H9NO3 > (291) 131.131 > (291) 1 > (291) E > (291) 19 > (291) 1E19 > (291) Karson S. Putt > (291) C42 > (291) 0.916844339406717 > <_ Caspase_3 Inhibition> (291) 8.31556605932829 > <_ Inhibition Thapsigargin toxicity> (291) -22.1542430468996 > <_ PARP PARG Inhibition> (291) 5.04402107885991 $$$$ Structure284 csChFnd70/04020615342D 11 11 0 0 0 0 0 0 0 0999 V2000 6.0623 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8498 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6374 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 3.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6374 4.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8498 3.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2748 0.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 1.4000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 3 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 4 9 1 0 0 0 0 M END > (292) 292 > (292) C7H4N2O2 > (292) 148.1208 > (292) 1 > (292) F > (292) 19 > (292) 1F19 > (292) Karson S. Putt > (292) C42 > (292) 0.859611546271579 > <_ Caspase_3 Inhibition> (292) 14.0388453728421 > <_ Inhibition Thapsigargin toxicity> (292) -14.2365766216545 > <_ PARP PARG Inhibition> (292) 8.37668181753735 $$$$ Structure285 csChFnd70/04020615342D 10 10 0 0 0 0 0 0 0 0999 V2000 2.1000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 1.2124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7000 1.2124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7 1 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 3 0 0 0 0 M END > (293) 293 > (293) C8H7NO > (293) 133.1494 > (293) 1 > (293) G > (293) 19 > (293) 1G19 > (293) Karson S. Putt > (293) C42 > (293) 0.913274448452943 > <_ Caspase_3 Inhibition> (293) 8.67255515470566 > <_ Inhibition Thapsigargin toxicity> (293) 4.99781555281763 > <_ PARP PARG Inhibition> (293) 13.289767800363 $$$$ Structure286 csChFnd70/04020615342D 9 9 0 0 0 0 0 0 0 0999 V2000 2.4250 2.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6374 0.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8498 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8498 2.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6374 3.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0623 0.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 3 0 0 0 0 M END > (294) 294 > (294) C6H3ClN2 > (294) 138.5561 > (294) 1 > (294) H > (294) 19 > (294) 1H19 > (294) Karson S. Putt > (294) C44-3 > (294) 0.554616228291505 > <_ Caspase_3 Inhibition> (294) 44.5383771708495 > <_ Inhibition Thapsigargin toxicity> (294) -5.76488876799905 > <_ PARP PARG Inhibition> (294) 9.444123159332 $$$$ Structure287 csChFnd70/04020615342D 9 9 0 0 0 0 0 0 0 0999 V2000 0.0000 2.7977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.3976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.6976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 1.3976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 2.7977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 3.4977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6332 3.4952 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6332 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8456 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 3 0 0 0 0 M END > (295) 295 > (295) C6H3ClN2 > (295) 138.5561 > (295) 1 > (295) I > (295) 19 > (295) 1I19 > (295) Karson S. Putt > (295) C44-3 > (295) 0.650626102732626 > <_ Caspase_3 Inhibition> (295) 34.9373897267374 > <_ Inhibition Thapsigargin toxicity> (295) 13.9208731738728 > <_ PARP PARG Inhibition> (295) 10.7663895715472 $$$$ Structure288 csChFnd70/04020615342D 6 5 0 0 0 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3000 1.2124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 1 5 3 0 0 0 0 4 6 3 0 0 0 0 M END > (296) 296 > (296) C4H2N2 > (296) 78.0732 > (296) 1 > (296) J > (296) 19 > (296) 1J19 > (296) Karson S. Putt > (296) C42 > (296) 0.876702604094447 > <_ Caspase_3 Inhibition> (296) 12.3297395905553 > <_ Inhibition Thapsigargin toxicity> (296) -3.60875757520906 > <_ PARP PARG Inhibition> (296) 16.907833049403 $$$$ Structure289 csChFnd70/04020615342D 7 6 0 0 0 0 0 0 0 0999 V2000 0.0000 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5462 1.4000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.5462 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5462 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9462 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3462 1.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 6 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 6 7 3 0 0 0 0 M END > (297) 297 > (297) C5H7NO > (297) 97.1164 > (297) 1 > (297) K > (297) 19 > (297) 1K19 > (297) Karson S. Putt > (297) C42-1 > (297) 0.865081643752197 > <_ Caspase_3 Inhibition> (297) 13.4918356247803 > <_ Inhibition Thapsigargin toxicity> (297) 18.3849310832949 > <_ PARP PARG Inhibition> (297) 8.68024760125527 $$$$ Structure290 csChFnd70/04020615342D 11 10 0 0 0 0 0 0 0 0999 V2000 1.5574 3.0568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6305 2.1576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9457 2.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0188 1.7382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3341 2.2179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4071 1.3187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7223 1.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2422 2.5771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.1982 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7953 0.8992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8684 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8 1 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 10 1 0 0 0 0 8 9 3 0 0 0 0 10 11 3 0 0 0 0 M END > (298) 298 > (298) C9H14N2 > (298) 150.223 > (298) 1 > (298) L > (298) 19 > (298) 1L19 > (298) Karson S. Putt > (298) C43-1 > (298) 0.815940102189479 > <_ Caspase_3 Inhibition> (298) 18.4059897810521 > <_ Inhibition Thapsigargin toxicity> (298) -12.5788266815966 > <_ PARP PARG Inhibition> (298) 7.94656277984031 $$$$ Structure291 csChFnd70/04020615342D 9 9 0 0 0 0 0 0 0 0999 V2000 0.0000 4.8951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.7951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 3.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 4.8951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 5.5951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 6.9903 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 3 0 0 0 0 M END > (299) 299 > (299) C7H4FN > (299) 121.1137 > (299) 1 > (299) M > (299) 19 > (299) 1M19 > (299) Karson S. Putt > (299) C44 > (299) 0.877590187756258 > <_ Caspase_3 Inhibition> (299) 12.2409812243742 > <_ Inhibition Thapsigargin toxicity> (299) 19.5668632999732 > <_ PARP PARG Inhibition> (299) 5.20883885292865 $$$$ Structure391 csChFnd70/04020615342D 30 33 0 0 0 0 0 0 0 0999 V2000 4.0792 3.7084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9337 5.3153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4723 4.5628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4220 2.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4882 4.3689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7300 6.4668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4234 5.9620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1873 6.6192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.8773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0489 4.4782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2850 3.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0228 2.4234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3655 1.1873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1074 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5066 0.0489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1638 1.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7166 5.0405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9124 4.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8799 2.9129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6515 2.2413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4556 2.9693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1309 7.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9273 8.8836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3226 8.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9217 7.5044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1253 6.3529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3153 3.0511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5371 3.8145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8304 6.1773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7272 7.0392 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 27 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 29 1 0 0 0 0 3 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 3 1 0 0 0 0 4 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 4 1 0 0 0 0 5 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 5 1 0 0 0 0 6 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 6 1 0 0 0 0 27 28 3 0 0 0 0 29 30 3 0 0 0 0 M END > (300) 300 > (300) C28H20N2 > (300) 384.4794 > (300) 1 > (300) N > (300) 19 > (300) 1N19 > (300) Karson S. Putt > (300) C43-3 > (300) 0.77187424414846 > <_ Caspase_3 Inhibition> (300) 22.812575585154 > <_ Inhibition Thapsigargin toxicity> (300) 3.11452949958309 > <_ PARP PARG Inhibition> (300) 3.15644681187687 $$$$ Structure392 csChFnd70/04020615342D 12 12 0 0 0 0 0 0 0 0999 V2000 1.2124 2.3900 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2124 0.9899 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.4249 0.2899 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.9899 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.6373 2.3900 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.4249 3.0899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6273 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 3.0899 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0899 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2899 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 4.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 5.8899 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 11 1 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 11 12 3 0 0 0 0 M END > (301) 301 > (301) C6H6Cl4N2 > (301) 247.9388 > (301) 1 > (301) O > (301) 19 > (301) 1O19 > (301) Karson S. Putt > (301) C44 > (301) 0.794097158226381 > <_ Caspase_3 Inhibition> (301) 20.5902841773619 > <_ Inhibition Thapsigargin toxicity> (301) -32.7082719138361 > <_ PARP PARG Inhibition> (301) 2.7659288646231 $$$$ Structure393 csChFnd70/04020615342D 7 6 0 0 0 0 0 0 0 0999 V2000 6.0623 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8498 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6374 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2748 1.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 3 0 0 0 0 M END > (302) 302 > (302) C6H11N > (302) 97.1596 > (302) 1 > (302) P > (302) 19 > (302) 1P19 > (302) Karson S. Putt > (302) C42 > (302) 0.749672729542803 > <_ Caspase_3 Inhibition> (302) 25.0327270457198 > <_ Inhibition Thapsigargin toxicity> (302) -17.1000124719289 > <_ PARP PARG Inhibition> (302) 0.744054060319065 $$$$ Structure394 csChFnd70/04020615342D 23 21 0 0 0 0 0 0 0 0999 V2000 1.4000 4.0571 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.4000 5.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.0571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 4.0571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 2.6571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6124 6.1571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4377 2.7048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 1.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3623 2.7048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6692 1.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9054 2.6517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2181 2.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8024 0.8929 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.7831 0.5990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0485 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6820 1.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0255 1.4215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1222 3.2831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2470 5.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9141 4.1780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6941 6.0567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7801 3.7448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6548 4.8379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 3 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 10 18 1 0 0 0 0 11 20 1 0 0 0 0 11 22 1 0 0 0 0 12 13 1 0 0 0 0 14 15 3 0 0 0 0 16 17 3 0 0 0 0 18 19 3 0 0 0 0 20 21 3 0 0 0 0 22 23 3 0 0 0 0 M END > (303) 303 > (303) C16H22N6O > (303) 314.3894 > (303) 1 > (303) A > (303) 20 > (303) 1A20 > (303) Karson S. Putt > (303) C42-3 > (303) 1.02357916787432 > <_ Caspase_3 Inhibition> (303) -2.35791678743217 > <_ Inhibition Thapsigargin toxicity> (303) 20.1614494910437 > <_ PARP PARG Inhibition> (303) -0.258359314325502 $$$$ Structure395 csChFnd70/04020615342D 16 18 0 0 0 0 0 0 0 0999 V2000 0.0000 2.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2117 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4258 0.7012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4258 2.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2117 2.8025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6375 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8542 0.7012 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.8542 2.1012 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.6375 2.8025 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0658 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2799 0.7012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2799 2.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0658 2.8025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6375 4.2025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6375 5.6025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 15 16 3 0 0 0 0 M END > (304) 304 > (304) C15H13N > (304) 207.2744 > (304) 1 > (304) B > (304) 20 > (304) 1B20 > (304) Karson S. Putt > (304) C43-3 > (304) 0.482395860981513 > <_ Caspase_3 Inhibition> (304) 51.7604139018487 > <_ Inhibition Thapsigargin toxicity> (304) -19.236505955656 > <_ PARP PARG Inhibition> (304) -0.797039222448185 $$$$ Structure396 csChFnd70/04020615342D 9 9 0 0 0 0 0 0 0 0999 V2000 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 M END > (305) 305 > (305) C7H9NO > (305) 123.1542 > (305) 1 > (305) C > (305) 20 > (305) 1C20 > (305) Karson S. Putt > (305) C75-1 > (305) 0.887234078388872 > <_ Caspase_3 Inhibition> (305) 11.2765921611128 > <_ Inhibition Thapsigargin toxicity> (305) -5.6106137354369 > <_ PARP PARG Inhibition> (305) 0.14946544928075 $$$$ Structure397 csChFnd70/04020615342D 14 13 0 0 0 0 0 0 0 0999 V2000 1.2124 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 4.2000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.6373 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 5.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5186 6.1396 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 8 13 1 0 0 0 0 M END > (306) 306 > (306) C10H16ClNO > (306) 201.6955 > (306) 1 > (306) D > (306) 20 > (306) 1D20 > (306) Karson S. Putt > (306) C73 > (306) 0.849802600885109 > <_ Caspase_3 Inhibition> (306) 15.0197399114892 > <_ Inhibition Thapsigargin toxicity> (306) -24.0062872902614 > <_ PARP PARG Inhibition> (306) 2.24328733959198 $$$$ Structure398 csChFnd70/04020615342D 17 19 0 0 0 0 0 0 0 0999 V2000 2.8000 1.7117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 1.7117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 2.9242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 2.9242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.7117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3082 1.7117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6479 2.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0102 0.9863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3628 0.6228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3547 1.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9923 2.9668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6374 3.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2960 2.6998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6705 0.3594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0194 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 1 1 0 0 0 0 2 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 15 8 2 0 0 0 0 8 16 1 0 0 0 0 16 17 2 0 0 0 0 10 17 1 0 0 0 0 M END > (307) 307 > (307) C16H13N > (307) 219.2854 > (307) 1 > (307) E > (307) 20 > (307) 1E20 > (307) Karson S. Putt > (307) C75 > (307) 0.835943005643269 > <_ Caspase_3 Inhibition> (307) 16.4056994356731 > <_ Inhibition Thapsigargin toxicity> (307) -30.0690332420295 > <_ PARP PARG Inhibition> (307) 4.76455334680452 $$$$ Structure399 csChFnd70/04020615342D 13 14 0 0 0 0 0 0 0 0999 V2000 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7455 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4729 1.6038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8726 1.6038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5448 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8173 3.9962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4177 3.9962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 8 1 0 0 0 0 M END > (308) 308 > (308) C12H17N > (308) 175.273 > (308) 1 > (308) F > (308) 20 > (308) 1F20 > (308) Karson S. Putt > (308) C74 > (308) 0.787555670438238 > <_ Caspase_3 Inhibition> (308) 21.2444329561762 > <_ Inhibition Thapsigargin toxicity> (308) -14.3276737720295 > <_ PARP PARG Inhibition> (308) 5.1254310998971 $$$$ Structure400 csChFnd70/04020615342D 10 10 0 0 0 0 0 0 0 0999 V2000 2.1269 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5266 0.0317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1990 1.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4718 2.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0720 2.4242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3996 1.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.1646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5987 1.2913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3259 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2711 2.5192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 M END > (309) 309 > (309) C8H11NO > (309) 137.181 > (309) 1 > (309) G > (309) 20 > (309) 1G20 > (309) Karson S. Putt > (309) C73 > (309) 0.97020234872842 > <_ Caspase_3 Inhibition> (309) 2.97976512715795 > <_ Inhibition Thapsigargin toxicity> (309) 0.567131830767587 > <_ PARP PARG Inhibition> (309) 7.54023757263055 $$$$ Structure401 csChFnd70/04020615342D 15 15 0 0 0 0 0 0 0 0999 V2000 1.2124 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 4.2000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 6.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.8000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.8497 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.1000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 2 7 1 0 0 0 0 4 8 1 0 0 0 0 5 13 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 M END > (310) 310 > (310) C8H6Cl2N2O3 > (310) 249.053 > (310) 1 > (310) H > (310) 20 > (310) 1H20 > (310) Karson S. Putt > (310) C75 > (310) 0.714663774960403 > <_ Caspase_3 Inhibition> (310) 28.5336225039597 > <_ Inhibition Thapsigargin toxicity> (310) -19.9873011960902 > <_ PARP PARG Inhibition> (310) 10.4892204114478 $$$$ Structure402 csChFnd70/04020615342D 23 22 0 0 0 0 0 0 0 0999 V2000 1.4972 5.1013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1972 3.8889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5972 3.8889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2972 5.1013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5972 6.3138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1972 6.3138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0972 5.1013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6972 5.1013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0972 5.1013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 1.2124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5493 3.2541 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.5493 1.8541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5493 4.6541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1493 3.2541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9493 3.2541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 10 16 1 0 0 0 0 13 17 1 0 0 0 0 17 18 1 0 0 0 0 19 20 2 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 M END > (311) 311 > (311) C14H20N2O6S > (311) 344.3818 > (311) 1 > (311) I > (311) 20 > (311) 1I20 > (311) Karson S. Putt > (311) C75 > (311) 0.803628821492593 > <_ Caspase_3 Inhibition> (311) 19.6371178507407 > <_ Inhibition Thapsigargin toxicity> (311) -10.009658926219 > <_ PARP PARG Inhibition> (311) 6.59699922455533 $$$$ Structure403 csChFnd70/04020615342D 27 29 0 0 0 0 0 0 0 0999 V2000 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 2.8000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 0.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 8.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 7 1 0 0 0 0 12 13 1 0 0 0 0 8 14 1 0 0 0 0 14 15 2 0 0 0 0 9 16 1 0 0 0 0 16 17 2 0 0 0 0 11 18 1 0 0 0 0 13 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 13 1 0 0 0 0 19 26 1 0 0 0 0 24 25 2 0 0 0 0 26 27 2 0 0 0 0 M END > (312) 312 > (312) C23H18N2O2 > (312) 354.4074 > (312) 1 > (312) J > (312) 20 > (312) 1J20 > (312) Karson S. Putt > (312) C72-3 > (312) 0.858998700685147 > <_ Caspase_3 Inhibition> (312) 14.1001299314853 > <_ Inhibition Thapsigargin toxicity> (312) -41.9313500900185 > <_ PARP PARG Inhibition> (312) 8.50567889461384 $$$$ Structure404 csChFnd70/04020615342D 11 11 0 0 0 0 0 0 0 0999 V2000 2.1574 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5572 0.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2380 1.2455 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.5189 2.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1191 2.4246 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4383 1.2012 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0385 1.1791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6378 1.2676 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 3.6258 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0000 3.6258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 4.8382 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 5 9 1 0 0 0 0 3 8 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 M END > (313) 313 > (313) C6H11BrN2O2 > (313) 223.0691 > (313) 1 > (313) K > (313) 20 > (313) 1K20 > (313) Karson S. Putt > (313) C77 > (313) 0.792266800960377 > <_ Caspase_3 Inhibition> (313) 20.7733199039623 > <_ Inhibition Thapsigargin toxicity> (313) 4.75794787923902 > <_ PARP PARG Inhibition> (313) 9.37128238041202 $$$$ Structure405 csChFnd70/04020615342D 10 10 0 0 0 0 0 0 0 0999 V2000 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.2000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 6.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 M END > (314) 314 > (314) C7H7NO2 > (314) 137.1378 > (314) 1 > (314) L > (314) 20 > (314) 1L20 > (314) Karson S. Putt > (314) C72 > (314) 0.758487205765473 > <_ Caspase_3 Inhibition> (314) 24.1512794234527 > <_ Inhibition Thapsigargin toxicity> (314) 12.9436491971227 > <_ PARP PARG Inhibition> (314) 10.0353431961403 $$$$ Structure406 csChFnd70/04020615342D 9 9 0 0 0 0 0 0 0 0999 V2000 1.2124 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 4.2000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.8000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9896 2.4623 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 1 8 1 0 0 0 0 5 9 1 0 0 0 0 M END > (315) 315 > (315) C6H5Cl2N > (315) 162.0182 > (315) 1 > (315) M > (315) 20 > (315) 1M20 > (315) Karson S. Putt > (315) C76-2 > (315) 0.760246858279356 > <_ Caspase_3 Inhibition> (315) 23.9753141720644 > <_ Inhibition Thapsigargin toxicity> (315) 5.62091609416879 > <_ PARP PARG Inhibition> (315) 4.15401241518097 $$$$ Structure407 csChFnd70/04020615342D 22 23 0 0 0 0 0 0 0 0999 V2000 4.8498 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8498 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0623 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2748 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2748 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0623 2.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4873 2.8001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6997 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9121 2.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1247 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1247 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5495 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5495 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3371 2.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7620 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9745 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1869 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6374 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 2 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 M END > (316) 316 > (316) C20H25NO > (316) 295.4236 > (316) 1 > (316) N > (316) 20 > (316) 1N20 > (316) Karson S. Putt > (316) C72 > (316) 0.57989802024006 > <_ Caspase_3 Inhibition> (316) 42.010197975994 > <_ Inhibition Thapsigargin toxicity> (316) -17.4451104955868 > <_ PARP PARG Inhibition> (316) 5.4187737014453 $$$$ Structure408 csChFnd70/04020615342D 14 14 0 0 0 0 0 0 0 0999 V2000 2.4249 3.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.6373 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.2000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 5.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0760 2.5982 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 2 10 1 0 0 0 0 3 11 2 0 0 0 0 5 12 1 0 0 0 0 6 13 2 0 0 0 0 M END > (317) 317 > (317) C10H12ClN3 > (317) 209.6779 > (317) 1 > (317) O > (317) 20 > (317) 1O20 > (317) Karson S. Putt > (317) C72 > (317) -0.0371617517654472 > <_ Caspase_3 Inhibition> (317) 103.716175176545 > <_ Inhibition Thapsigargin toxicity> (317) -22.5643041990232 > <_ PARP PARG Inhibition> (317) 6.99099253762881 $$$$ Structure409 csChFnd70/04020615342D 15 17 0 0 0 0 0 0 0 0999 V2000 2.3832 2.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6538 1.1089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8677 0.4080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1623 0.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5266 2.3425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6965 3.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2975 3.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1522 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5045 0.3603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8688 1.7128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8789 2.7028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0621 2.9273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2588 0.6393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5797 0.1755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 1 1 0 0 0 0 4 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 5 1 0 0 0 0 1 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 2 1 0 0 0 0 M END > (318) 318 > (318) C14H11N > (318) 193.2476 > (318) 1 > (318) P > (318) 20 > (318) 1P20 > (318) Karson S. Putt > (318) C72 > (318) 0.777246469491195 > <_ Caspase_3 Inhibition> (318) 22.2753530508805 > <_ Inhibition Thapsigargin toxicity> (318) -10.8048373727423 > <_ PARP PARG Inhibition> (318) 0.238324453586296 $$$$ Structure410 csChFnd70/04020615342D 14 15 0 0 0 0 0 0 0 0999 V2000 1.4000 1.2291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0704 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4700 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1992 1.2291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4700 2.4581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0704 2.4581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5992 1.2291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2992 0.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6992 0.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3992 1.2291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6992 2.4415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2992 2.4415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7992 1.2291 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2291 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 7 1 0 0 0 0 10 13 1 0 0 0 0 1 14 1 0 0 0 0 M END > (319) 319 > (319) C12H12N2 > (319) 184.2402 > (319) 1 > (319) A > (319) 21 > (319) 1A21 > (319) Karson S. Putt > (319) C91-1 > (319) 0.852281070450494 > <_ Caspase_3 Inhibition> (319) 14.7718929549506 > <_ Inhibition Thapsigargin toxicity> (319) -0.733568853601606 > <_ PARP PARG Inhibition> (319) -0.379122034502116 $$$$ Structure411 csChFnd70/04020615342D 15 16 0 0 0 0 0 0 0 0999 V2000 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 4.2000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 M END > (320) 320 > (320) C13H10ClN > (320) 215.6817 > (320) 1 > (320) B > (320) 21 > (320) 1B21 > (320) Karson S. Putt > (320) C72-2 > (320) 0.955221428492546 > <_ Caspase_3 Inhibition> (320) 4.47785715074541 > <_ Inhibition Thapsigargin toxicity> (320) -10.7244517000379 > <_ PARP PARG Inhibition> (320) -0.643893874538668 $$$$ Structure412 csChFnd70/04020615342D 12 13 0 0 0 0 0 0 0 0999 V2000 3.6373 4.2000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 1.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.2000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 1 10 2 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 4 12 1 0 0 0 0 M END > (321) 321 > (321) C6H4N4O2 > (321) 164.1232 > (321) 1 > (321) C > (321) 21 > (321) 1C21 > (321) Karson S. Putt > (321) C72 > (321) 1.09400257555 > <_ Caspase_3 Inhibition> (321) -9.40025755500026 > <_ Inhibition Thapsigargin toxicity> (321) -3.30615833101291 > <_ PARP PARG Inhibition> (321) 1.6326169015698 $$$$ Structure413 csChFnd70/04020615342D 21 22 0 0 0 0 0 0 0 0999 V2000 0.1192 4.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5115 4.0571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2076 5.0827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0697 5.9265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7871 2.7391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2828 5.2276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4946 5.9289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4932 7.3288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2801 8.0276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0675 7.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2066 1.4652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0196 0.3254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4131 0.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9936 1.7337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1806 2.8734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8130 1.3309 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.2065 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4707 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.8551 8.0251 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.8551 9.4243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6420 7.3247 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 4 1 0 0 0 0 5 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 5 1 0 0 0 0 11 16 1 0 0 0 0 10 19 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 M END > (322) 322 > (322) C13H12N4O4 > (322) 288.2622 > (322) 1 > (322) D > (322) 21 > (322) 1D21 > (322) Karson S. Putt > (322) C74 > (322) 0.919038398560247 > <_ Caspase_3 Inhibition> (322) 8.09616014397528 > <_ Inhibition Thapsigargin toxicity> (322) -6.68310043721176 > <_ PARP PARG Inhibition> (322) 1.14302940545217 $$$$ Structure414 csChFnd70/04020615342D 14 14 0 0 0 0 0 0 0 0999 V2000 0.0000 3.4087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.7087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 3.4087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.7087 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.3623 2.3254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 4.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 4.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 6.2087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 6.9087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 6.2087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 4.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7827 0.9899 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1350 0.6276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7927 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 4 6 1 0 0 0 0 5 4 1 0 0 0 0 12 5 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 M END > (323) 323 > (323) C9H12N2O3 > (323) 196.2054 > (323) 1 > (323) E > (323) 21 > (323) 1E21 > (323) Karson S. Putt > (323) C73 > (323) 0.872385844455488 > <_ Caspase_3 Inhibition> (323) 12.7614155544512 > <_ Inhibition Thapsigargin toxicity> (323) -19.9028491290849 > <_ PARP PARG Inhibition> (323) 4.18998662426302 $$$$ Structure415 csChFnd70/04020615342D 17 17 0 0 0 0 0 0 0 0999 V2000 0.0000 3.2341 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 3.2341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 2.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 2.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 3.2341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 4.4465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 4.4465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 3.2341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7082 3.2341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7082 4.6341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1100 1.0317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1201 0.0417 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1201 2.0216 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.6981 2.2441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0504 2.6065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4128 3.9588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 2 1 0 0 0 0 3 11 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 15 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > (324) 324 > (324) C10H9F4NO2 > (324) 251.1802 > (324) 1 > (324) F > (324) 21 > (324) 1F21 > (324) Karson S. Putt > (324) C75 > (324) 0.912017279170099 > <_ Caspase_3 Inhibition> (324) 8.79827208299005 > <_ Inhibition Thapsigargin toxicity> (324) -19.2437461211185 > <_ PARP PARG Inhibition> (324) 6.1167817579206 $$$$ Structure416 csChFnd70/04020615342D 11 11 0 0 0 0 0 0 0 0999 V2000 1.2124 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 5.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 4.2000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.6373 5.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 3.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 3 9 1 0 0 0 0 1 8 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 M END > (325) 325 > (325) C6H5FN2O2 > (325) 156.1161 > (325) 1 > (325) G > (325) 21 > (325) 1G21 > (325) Karson S. Putt > (325) C77 > (325) 0.736569272509528 > <_ Caspase_3 Inhibition> (325) 26.3430727490472 > <_ Inhibition Thapsigargin toxicity> (325) 6.00538871630131 > <_ PARP PARG Inhibition> (325) 4.72676103909385 $$$$ Structure417 csChFnd70/04020615342D 17 19 0 0 0 0 0 0 0 0999 V2000 2.4222 4.7137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4222 3.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6346 2.6124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8494 3.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8494 4.7137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6346 5.4149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2099 5.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.7137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2099 2.6174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6346 1.2124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7428 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4428 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8428 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5428 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8428 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4428 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 M END > (326) 326 > (326) C16H13N > (326) 219.2854 > (326) 1 > (326) H > (326) 21 > (326) 1H21 > (326) Karson S. Putt > (326) C75 > (326) 0.850628626901987 > <_ Caspase_3 Inhibition> (326) 14.9371373098013 > <_ Inhibition Thapsigargin toxicity> (326) -2.24547409074554 > <_ PARP PARG Inhibition> (326) 8.20831908305287 $$$$ Structure418 csChFnd70/04020615342D 31 32 0 0 0 0 0 0 0 0999 V2000 3.4605 2.6097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3880 3.5096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6311 4.8883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9467 5.3672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0192 4.4673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7761 3.0885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3347 4.9461 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5472 4.2461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5472 2.8461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7596 2.1461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9720 2.8461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9720 4.2461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7596 4.9461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7596 6.3461 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.5472 7.0461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9720 7.0461 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.1949 2.4838 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.8325 1.1315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2049 3.4737 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 11.1845 2.1461 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 11.1845 0.7461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3969 2.8461 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.8137 1.3787 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.1293 1.8576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5706 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.1898 6.7459 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.1173 7.6458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5054 7.2247 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.0725 3.0308 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.8294 1.6521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.9307 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 5 1 0 0 0 0 8 7 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 8 1 0 0 0 0 13 14 1 0 0 0 0 9 17 1 0 0 0 0 11 20 1 0 0 0 0 6 23 1 0 0 0 0 4 26 1 0 0 0 0 2 29 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 M END > (327) 327 > (327) C12H5N7O12 > (327) 439.2112 > (327) 1 > (327) I > (327) 21 > (327) 1I21 > (327) Karson S. Putt > (327) C74 > (327) 1.17176078309963 > <_ Caspase_3 Inhibition> (327) -17.176078309963 > <_ Inhibition Thapsigargin toxicity> (327) 17.7304895517222 > <_ PARP PARG Inhibition> (327) 5.18047724595151 $$$$ Structure419 csChFnd70/04020615342D 12 12 0 0 0 0 0 0 0 0999 V2000 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 M END > (328) 328 > (328) C11H17N > (328) 163.262 > (328) 1 > (328) J > (328) 21 > (328) 1J21 > (328) Karson S. Putt > (328) C74 > (328) 0.871490368987455 > <_ Caspase_3 Inhibition> (328) 12.8509631012545 > <_ Inhibition Thapsigargin toxicity> (328) -13.7882318548932 > <_ PARP PARG Inhibition> (328) 5.34184656778354 $$$$ Structure420 csChFnd70/04020615342D 29 32 0 0 0 0 0 0 0 0999 V2000 11.7751 5.8917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7751 4.4922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5634 3.7900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3494 4.4922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3494 5.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5634 6.5914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0190 4.0595 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1957 5.1919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0190 6.3244 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5634 7.9910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9914 3.7900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7956 5.1919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2163 4.4922 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2163 5.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4280 6.5938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6421 5.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6420 4.4921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4279 3.7925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9724 6.3242 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9723 4.0594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4279 2.3930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.5939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.9814 2.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7690 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7690 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9814 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1938 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1938 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5782 1.3807 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 2 11 1 0 0 0 0 8 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 1 0 0 0 0 16 19 1 0 0 0 0 19 12 1 0 0 0 0 12 20 2 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 14 22 1 0 0 0 0 11 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 23 1 0 0 0 0 M END > (329) 329 > (329) C16H13ClN10O2 > (329) 412.7975 > (329) 1 > (329) K > (329) 21 > (329) 1K21 > (329) Karson S. Putt > (329) C72 > (329) 0.804379258770368 > <_ Caspase_3 Inhibition> (329) 19.5620741229632 > <_ Inhibition Thapsigargin toxicity> (329) 0.145516168008554 > <_ PARP PARG Inhibition> (329) 4.12186096880897 $$$$ Structure421 csChFnd70/04020615342D 20 21 0 0 0 0 0 0 0 0999 V2000 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4148 3.0899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4048 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6172 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8296 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0421 2.8000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3944 2.4377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3843 3.4276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5968 2.7276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8092 3.4276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8092 4.8276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5968 5.5276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3843 4.8276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5968 1.3276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 12 11 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 14 1 0 0 0 0 15 20 1 0 0 0 0 M END > (330) 330 > (330) C16H16N2O2 > (330) 268.3146 > (330) 1 > (330) L > (330) 21 > (330) 1L21 > (330) Karson S. Putt > (330) C72-2 > (330) 0.859036113192925 > <_ Caspase_3 Inhibition> (330) 14.0963886807075 > <_ Inhibition Thapsigargin toxicity> (330) 22.4670454694789 > <_ PARP PARG Inhibition> (330) 9.21927567640477 $$$$ Structure422 csChFnd70/04020615342D 26 27 0 0 0 0 0 0 0 0999 V2000 0.0000 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 6.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4148 5.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4048 4.2000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6172 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8296 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0421 4.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3944 4.5377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3843 5.5276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5968 4.8276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8092 5.5276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8092 6.9276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5968 7.6276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3843 6.9276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5968 3.4276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.7000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.4249 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 11.5968 9.0276 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 10.3843 9.7276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8092 9.7276 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 12 11 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 14 1 0 0 0 0 15 20 1 0 0 0 0 3 21 1 0 0 0 0 18 24 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 M END > (331) 331 > (331) C16H14N4O6 > (331) 358.3098 > (331) 1 > (331) M > (331) 21 > (331) 1M21 > (331) Karson S. Putt > (331) C72-2 > (331) 0.786473763945604 > <_ Caspase_3 Inhibition> (331) 21.3526236054396 > <_ Inhibition Thapsigargin toxicity> (331) -1.2723660984707 > <_ PARP PARG Inhibition> (331) 3.13862445090426 $$$$ Structure423 csChFnd70/04020615342D 12 12 0 0 0 0 0 0 0 0999 V2000 2.1000 3.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 3.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0899 4.6273 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3753 6.3419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7276 5.9796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4322 5.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4422 4.2649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 8 1 0 0 0 0 5 7 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 M END > (332) 332 > (332) C10H15NO > (332) 165.2346 > (332) 1 > (332) N > (332) 21 > (332) 1N21 > (332) Karson S. Putt > (332) C73 > (332) 0.708993092654189 > <_ Caspase_3 Inhibition> (332) 29.1006907345811 > <_ Inhibition Thapsigargin toxicity> (332) -9.4957559488993 > <_ PARP PARG Inhibition> (332) 2.26845960513414 $$$$ Structure424 csChFnd70/04020615342D 18 18 0 0 0 0 0 0 0 0999 V2000 0.0000 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 5.6000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 6.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 5.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 7.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3373 2.6124 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 0.7000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9373 0.1876 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 3 7 1 0 0 0 0 4 15 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 M END > (333) 333 > (333) C11H11F4NO2 > (333) 265.207 > (333) 1 > (333) O > (333) 21 > (333) 1O21 > (333) Karson S. Putt > (333) C75-2 > (333) 0.481637282865986 > <_ Caspase_3 Inhibition> (333) 51.8362717134014 > <_ Inhibition Thapsigargin toxicity> (333) -2.07428880871258 > <_ PARP PARG Inhibition> (333) 0.623967242471977 $$$$ Structure425 csChFnd70/04020615342D 15 16 0 0 0 0 0 0 0 0999 V2000 11.9039 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2039 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8039 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1039 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8039 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2039 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3039 1.2124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7039 1.2124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3000 1.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 1.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 2.4258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 2.4258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 0.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 0.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 M END > (334) 334 > (334) C13H11NO > (334) 197.236 > (334) 1 > (334) P > (334) 21 > (334) 1P21 > (334) Karson S. Putt > (334) C72-2 > (334) 0.442667796972888 > <_ Caspase_3 Inhibition> (334) 55.7332203027112 > <_ Inhibition Thapsigargin toxicity> (334) -41.2084245275978 > <_ PARP PARG Inhibition> (334) -0.392141211946125 $$$$ Structure426 csChFnd70/04020615342D 10 10 0 0 0 0 0 0 0 0999 V2000 0.7000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 1.2124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.6373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 3 7 1 0 0 0 0 1 10 1 0 0 0 0 M END > (335) 335 > (335) C8H11NO > (335) 137.181 > (335) 1 > (335) A > (335) 22 > (335) 1A22 > (335) Karson S. Putt > (335) C73 > (335) 0 > <_ Caspase_3 Inhibition> (335) 0 > <_ Inhibition Thapsigargin toxicity> (335) -4.89711030615237 > <_ PARP PARG Inhibition> (335) -0.356569563585818 $$$$ Structure427 csChFnd70/04020615342D 8 8 0 0 0 0 0 0 0 0999 V2000 2.1000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 1.2124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 M END > (336) 336 > (336) C7H9N > (336) 107.1548 > (336) 1 > (336) B > (336) 22 > (336) 1B22 > (336) Karson S. Putt > (336) C74 > (336) 0 > <_ Caspase_3 Inhibition> (336) 0 > <_ Inhibition Thapsigargin toxicity> (336) -13.9543589391372 > <_ PARP PARG Inhibition> (336) -1.02009752780671 $$$$ Structure428 csChFnd70/04020615342D 12 12 0 0 0 0 0 0 0 0999 V2000 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6374 2.8001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8498 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0623 2.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2748 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9748 3.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9748 0.8876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 M END > (337) 337 > (337) C11H17N > (337) 163.262 > (337) 1 > (337) C > (337) 22 > (337) 1C22 > (337) Karson S. Putt > (337) C74 > (337) 0 > <_ Caspase_3 Inhibition> (337) 0 > <_ Inhibition Thapsigargin toxicity> (337) -5.76181417718617 > <_ PARP PARG Inhibition> (337) 2.68602032047134 $$$$ Structure429 csChFnd70/04020615342D 9 9 0 0 0 0 0 0 0 0999 V2000 1.4000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5523 1.5748 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9046 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 M END > (338) 338 > (338) C8H11N > (338) 121.1816 > (338) 1 > (338) D > (338) 22 > (338) 1D22 > (338) Karson S. Putt > (338) C75 > (338) 0 > <_ Caspase_3 Inhibition> (338) 0 > <_ Inhibition Thapsigargin toxicity> (338) -13.1839259896401 > <_ PARP PARG Inhibition> (338) -0.348679575701603 $$$$ Structure430 csChFnd70/04020615342D 13 12 0 0 0 0 0 0 0 0999 V2000 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 0.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 5 9 2 0 0 0 0 3 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 2 13 2 0 0 0 0 M END > (339) 339 > (339) C9H14O4 > (339) 186.2072 > (339) 1 > (339) E > (339) 22 > (339) 1E22 > (339) Karson S. Putt > (339) B58 > (339) 0 > <_ Caspase_3 Inhibition> (339) 0 > <_ Inhibition Thapsigargin toxicity> (339) -6.29515650287114 > <_ PARP PARG Inhibition> (339) 2.55168587813748 $$$$ Structure431 csChFnd70/04020615342D 27 31 0 0 0 0 0 0 0 0999 V2000 1.2131 3.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.1024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4235 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6390 2.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6380 3.5030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4248 4.2025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8529 1.3999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0673 2.1012 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0673 3.5012 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.8506 4.2025 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.2776 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4925 2.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4930 3.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2790 4.2025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4235 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2776 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7050 1.4004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8411 5.1907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8607 5.1924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8607 6.5924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6483 7.2924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4358 6.5924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4358 5.1924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6483 4.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2607 6.5924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0386 7.7564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 3 15 1 0 0 0 0 2 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 20 1 0 0 0 0 21 26 1 0 0 0 0 19 26 1 0 0 0 0 26 27 2 0 0 0 0 M END > (340) 340 > (340) C20H14O7 > (340) 366.3264 > (340) 1 > (340) F > (340) 22 > (340) 1F22 > (340) Karson S. Putt > (340) B43 > (340) 0 > <_ Caspase_3 Inhibition> (340) 0 > <_ Inhibition Thapsigargin toxicity> (340) 42.8444415737244 > <_ PARP PARG Inhibition> (340) 2.71231067444343 $$$$ Structure432 csChFnd70/04020615342D 20 20 0 0 0 0 0 0 0 0999 V2000 3.6376 6.2983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6374 4.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8494 4.1981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0638 4.8990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0637 6.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8494 6.9989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2761 6.9986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4251 6.9983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2762 4.1991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2762 2.7988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4885 4.8990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7010 4.1991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1257 4.1991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9133 4.8990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 4.1996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2123 4.8997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.7999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.0998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 5 7 1 0 0 0 0 4 9 1 0 0 0 0 1 8 1 0 0 0 0 2 15 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 13 14 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 20 1 0 0 0 0 19 20 1 0 0 0 0 M END > (341) 341 > (341) C13H19NO6 > (341) 285.2962 > (341) 1 > (341) G > (341) 22 > (341) 1G22 > (341) Karson S. Putt > (341) 0 > <_ Caspase_3 Inhibition> (341) 0 > <_ Inhibition Thapsigargin toxicity> (341) -13.5553563959051 > <_ PARP PARG Inhibition> (341) 4.27292411341376 $$$$ Structure433 csChFnd70/04020615342D 20 21 0 0 0 0 0 0 0 0999 V2000 0.7000 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9124 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1249 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9124 4.2000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7373 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9497 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9497 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7373 4.2000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5249 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4872 4.8523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1625 4.8523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.7124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9124 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6497 4.7124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7373 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1249 0.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5249 0.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 7 1 0 0 0 0 5 13 2 0 0 0 0 12 14 2 0 0 0 0 1 15 2 0 0 0 0 3 16 2 0 0 0 0 10 17 2 0 0 0 0 8 18 2 0 0 0 0 4 19 1 0 0 0 0 7 20 1 0 0 0 0 M END > (342) 342 > (342) C8H6N4O8 > (342) 286.1574 > (342) 1 > (342) H > (342) 22 > (342) 1H22 > (342) Karson S. Putt > (342) B79 > (342) 0 > <_ Caspase_3 Inhibition> (342) 0 > <_ Inhibition Thapsigargin toxicity> (342) -8.81235375547629 > <_ PARP PARG Inhibition> (342) 4.52948493366202 $$$$ Structure434 csChFnd70/04020615342D 15 14 0 0 0 0 0 0 0 0999 V2000 3.6373 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0726 1.7377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 5.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 11 4 1 0 0 0 0 1 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 14 1 0 0 0 0 14 8 2 0 0 0 0 4 9 2 0 0 0 0 1 10 1 0 0 0 0 11 13 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 M END > (343) 343 > (343) C11H18O4 > (343) 214.2608 > (343) 1 > (343) I > (343) 22 > (343) 1I22 > (343) Karson S. Putt > (343) B58-2 > (343) 0 > <_ Caspase_3 Inhibition> (343) 0 > <_ Inhibition Thapsigargin toxicity> (343) 15.8870739987062 > <_ PARP PARG Inhibition> (343) 2.83195474419622 $$$$ Structure435 csChFnd70/04020615342D 19 20 0 0 0 0 0 0 0 0999 V2000 2.1000 3.4148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 3.4148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 0.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 0.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 2.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 2.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1899 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 3.6024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1799 2.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1799 3.6024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4899 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3923 1.5024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6048 2.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3048 0.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7048 0.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4048 2.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7048 3.4148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3048 3.4148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 8 12 1 0 0 0 0 13 10 1 0 0 0 0 14 13 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 14 1 0 0 0 0 M END > (344) 344 > (344) C15H12O2 > (344) 224.2586 > (344) 1 > (344) J > (344) 22 > (344) 1J22 > (344) Karson S. Putt > (344) B68-2 > (344) 0 > <_ Caspase_3 Inhibition> (344) 0 > <_ Inhibition Thapsigargin toxicity> (344) -7.49389978867146 > <_ PARP PARG Inhibition> (344) 4.96250341425342 $$$$ Structure436 csChFnd70/04020615342D 38 43 0 0 0 0 0 0 0 0999 V2000 2.4249 6.0229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 4.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 3.9229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 4.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 6.0229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 6.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1812 4.1903 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.0041 5.3229 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.1812 6.4555 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3965 5.4693 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9659 6.7482 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1430 7.8808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7507 7.7345 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7507 2.9113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1430 2.7650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9659 3.8976 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.9631 8.4345 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 10.1783 7.4482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3631 8.4345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5631 8.4345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1913 7.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5306 7.0859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5306 5.6859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8306 4.4734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7607 1.9214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3984 8.0969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6964 6.6817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1783 6.0482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0726 6.3853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7031 7.7642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 3.9229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7372 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9497 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3020 0.3377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5144 1.0377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1521 2.3900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8667 0.6753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 5 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 9 1 0 0 0 0 7 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 10 1 0 0 0 0 13 17 1 0 0 0 0 11 18 1 0 0 0 0 17 19 1 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 9 21 1 1 0 0 0 21 20 1 0 0 0 0 18 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 16 24 1 0 0 0 0 14 25 2 0 0 0 0 1 29 1 0 0 0 0 2 31 1 0 0 0 0 13 26 1 6 0 0 0 10 27 1 6 0 0 0 11 28 1 6 0 0 0 29 30 1 0 0 0 0 31 32 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 M END > (345) 345 > (345) C27H34N2O6 > (345) 482.5754 > (345) 1 > (345) K > (345) 22 > (345) 1K22 > (345) Karson S. Putt > (345) B10-1 > (345) 0 > <_ Caspase_3 Inhibition> (345) 0 > <_ Inhibition Thapsigargin toxicity> (345) -4.84722259070475 > <_ PARP PARG Inhibition> (345) 1.93873788635773 $$$$ Structure437 csChFnd70/04020615342D 13 12 0 0 0 0 0 0 0 0999 V2000 2.3443 4.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3285 3.2702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6829 3.6246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6671 2.6290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0214 2.9834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0056 1.9878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3600 2.3422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9900 3.9114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6198 2.5612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.9013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3500 1.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7023 1.7146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9876 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8 1 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 M END > (346) 346 > (346) C9H16O4 > (346) 188.223 > (346) 1 > (346) L > (346) 22 > (346) 1L22 > (346) Karson S. Putt > (346) B8 > (346) 0 > <_ Caspase_3 Inhibition> (346) 0 > <_ Inhibition Thapsigargin toxicity> (346) 4.20343054908473 > <_ PARP PARG Inhibition> (346) 4.03211607493901 $$$$ Structure438 csChFnd70/04020615342D 14 14 0 0 0 0 0 0 0 0999 V2000 2.3899 4.7671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9900 4.7671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2899 3.5547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9900 2.3422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3899 2.3422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0899 3.5547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.3523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3623 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4899 3.5547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1899 4.7671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4899 5.9796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1899 7.1920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4899 8.4045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5899 7.1920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 M END > (347) 347 > (347) C11H14O3 > (347) 194.2298 > (347) 1 > (347) M > (347) 22 > (347) 1M22 > (347) Karson S. Putt > (347) B10-1 > (347) 0 > <_ Caspase_3 Inhibition> (347) 0 > <_ Inhibition Thapsigargin toxicity> (347) -8.84577753302271 > <_ PARP PARG Inhibition> (347) 1.25249893678269 $$$$ Structure439 csChFnd70/04020615342D 16 15 0 0 0 0 0 0 0 0999 V2000 2.3422 2.8000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.5547 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7671 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9796 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1920 2.8000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3422 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7422 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7422 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8920 4.0124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2921 4.0124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3523 3.7899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.4276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7146 5.1422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5543 1.4477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9066 1.0854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5644 0.4578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 1 11 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 5 14 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 M END > (348) 348 > (348) C11H18O4 > (348) 214.2608 > (348) 1 > (348) N > (348) 22 > (348) 1N22 > (348) Karson S. Putt > (348) B-12-3 > (348) 0 > <_ Caspase_3 Inhibition> (348) 0 > <_ Inhibition Thapsigargin toxicity> (348) -84.3550500278077 > <_ PARP PARG Inhibition> (348) 0.489709528334534 $$$$ Structure440 csChFnd70/04020615342D 16 19 0 0 0 0 0 0 0 0999 V2000 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.6373 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.8497 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2225 3.7899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6273 3.7899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 0.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 6 11 1 0 0 0 0 3 11 1 0 0 0 0 10 12 1 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 13 15 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 M END > (349) 349 > (349) C14H18O2 > (349) 218.295 > (349) 1 > (349) O > (349) 22 > (349) 1O22 > (349) Karson S. Putt > (349) B-49-1 > (349) 0 > <_ Caspase_3 Inhibition> (349) 0 > <_ Inhibition Thapsigargin toxicity> (349) 19.0106599038893 > <_ PARP PARG Inhibition> (349) -0.322409794986242 $$$$ Structure441 csChFnd70/04020615342D 24 25 0 0 0 0 0 0 0 0999 V2000 2.1000 4.9172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 4.9172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.7048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 2.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 2.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 3.7048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 3.7048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9000 2.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5623 5.0571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2523 2.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5377 1.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2523 1.4547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4647 3.5547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8647 3.5547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5647 2.3422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9647 2.3422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6647 3.5547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9647 4.7671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5647 4.7671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0647 3.5547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0547 2.5647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0446 3.5547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2024 0.9899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1923 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 14 1 0 0 0 0 15 23 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 23 24 1 0 0 0 0 M END > (350) 350 > (350) C20H20O3 > (350) 308.3762 > (350) 1 > (350) P > (350) 22 > (350) 1P22 > (350) Karson S. Putt > (350) B 58-2 > (350) 0 > <_ Caspase_3 Inhibition> (350) 0 > <_ Inhibition Thapsigargin toxicity> (350) -82.8573771707169 > <_ PARP PARG Inhibition> (350) -1.13516377576331 $$$$ Structure460 csChFnd70/04020615342D 55 60 0 0 0 0 0 0 0 0999 V2000 4.2000 9.2818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 9.2818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 10.4942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 10.4942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 9.2818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 8.0693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 8.0693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3000 8.0693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7000 8.0693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4000 9.2818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7000 10.4942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3000 10.4942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8000 9.2818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 8.0693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9000 8.0693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6000 9.2818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9000 10.4942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 10.4942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 9.2818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1101 11.4841 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.4900 11.4841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 6.8569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3101 11.4841 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 6.8569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8124 6.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6900 7.0794 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 9.5101 7.0794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2124 6.1569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8225 5.1669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1848 3.8146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5371 3.4523 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.1748 2.1000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.1647 1.1101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5170 1.4724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8794 2.8247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8894 3.8146 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.8794 4.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9623 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6101 1.7623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9623 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8000 11.7066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8900 11.4841 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 12.3299 13.7241 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 11.4900 12.8841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3199 12.7342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6722 13.0965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0345 14.4488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0446 15.4388 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 12.6923 15.0764 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.0623 11.8465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5723 14.7964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2748 12.5465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6271 12.9088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5748 13.7589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3969 15.8011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 1 1 0 0 0 0 2 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 2 1 0 0 0 0 10 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 5 19 1 0 0 0 0 4 20 1 0 0 0 0 3 21 1 0 0 0 0 7 22 1 0 0 0 0 12 23 1 0 0 0 0 8 24 1 0 0 0 0 24 25 1 0 0 0 0 9 26 1 0 0 0 0 14 27 1 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 31 1 0 0 0 0 36 37 1 0 0 0 0 32 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 18 41 1 0 0 0 0 17 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 43 1 0 0 0 0 11 50 1 0 0 0 0 49 51 1 0 0 0 0 50 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 2 0 0 0 0 53 51 1 0 0 0 0 48 55 1 0 0 0 0 M END > (351) 351 > (351) C45H56Br4O6 > (351) 1012.5498 > (351) 1 > (351) A > (351) 23 > (351) 1A23 > (351) Karson S. Putt > (351) B50-2 > (351) 0 > <_ Caspase_3 Inhibition> (351) 0 > <_ Inhibition Thapsigargin toxicity> (351) 9.10254305852856 > <_ PARP PARG Inhibition> (351) -0.75843886528587 $$$$ Structure461 csChFnd70/04020615342D 12 11 0 0 0 0 0 0 0 0999 V2000 10.9121 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6997 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4873 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2748 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0623 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8498 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6374 0.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6374 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8498 2.8001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 2.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > (352) 352 > (352) C8H16O4 > (352) 176.212 > (352) 1 > (352) B > (352) 23 > (352) 1B23 > (352) Karson S. Putt > (352) B50-2 > (352) 0 > <_ Caspase_3 Inhibition> (352) 0 > <_ Inhibition Thapsigargin toxicity> (352) -5.81378467995863 > <_ PARP PARG Inhibition> (352) -1.83413206170945 $$$$ Structure462 csChFnd70/04020615342D 21 21 0 0 0 0 0 0 0 0999 V2000 0.0000 3.0422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.9422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 1.6422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 3.0422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 3.7422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 3.7422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 3.0422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 3.7422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 3.0422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4872 3.7422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 5.1422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4771 2.7523 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4872 1.7623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4872 0.3623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1348 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8394 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8294 2.3899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5294 1.1775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3170 0.4775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8817 0.8152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 5 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 7 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 13 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 M END > (353) 353 > (353) C18H29NO2 > (353) 291.4326 > (353) 1 > (353) C > (353) 23 > (353) 1C23 > (353) Karson S. Putt > (353) B-55 > (353) 0 > <_ Caspase_3 Inhibition> (353) 0 > <_ Inhibition Thapsigargin toxicity> (353) -10.8537828748763 > <_ PARP PARG Inhibition> (353) -0.0105272300372062 $$$$ Structure463 csChFnd70/04020615342D 25 27 0 0 0 0 0 0 0 0999 V2000 2.4222 2.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4222 0.7012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6346 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8494 0.7012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8494 2.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6346 2.8025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2099 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2099 0.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6346 4.2025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8470 4.9025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0594 4.2025 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.4218 2.8502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8199 2.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3216 4.0839 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.2336 4.9650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2336 6.3650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7218 1.6377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5199 1.5645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5340 4.7839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9340 4.7839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3340 4.7839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5340 6.1839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9340 6.1839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 2 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 13 1 0 0 0 0 17 18 2 0 0 0 0 14 19 2 0 0 0 0 15 20 2 0 0 0 0 16 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 21 24 2 0 0 0 0 22 25 2 0 0 0 0 M END > (354) 354 > (354) C19H14O6 > (354) 338.316 > (354) 1 > (354) D > (354) 23 > (354) 1D23 > (354) Karson S. Putt > (354) B64-3 > (354) 0 > <_ Caspase_3 Inhibition> (354) 0 > <_ Inhibition Thapsigargin toxicity> (354) -15.3947055546202 > <_ PARP PARG Inhibition> (354) -0.535665510665411 $$$$ Structure464 csChFnd70/04020615342D 20 21 0 0 0 0 0 0 0 0999 V2000 3.5000 3.3124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 3.3124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 0.8876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.8876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6249 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8373 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0497 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2622 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4746 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4124 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4746 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6870 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8995 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8995 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6870 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4746 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 3 7 1 0 0 0 0 8 6 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 12 11 1 0 0 0 0 13 12 1 0 0 0 0 8 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 13 1 0 0 0 0 13 20 1 0 0 0 0 M END > (355) 355 > (355) C15H24N2O2 > (355) 264.3668 > (355) 1 > (355) E > (355) 23 > (355) 1E23 > (355) Karson S. Putt > (355) B72-7 > (355) 0 > <_ Caspase_3 Inhibition> (355) 0 > <_ Inhibition Thapsigargin toxicity> (355) -9.98203719907751 > <_ PARP PARG Inhibition> (355) 1.26601944489407 $$$$ Structure465 csChFnd70/04020615342D 25 27 0 0 0 0 0 0 0 0999 V2000 2.1000 4.3024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 4.3024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 1.8775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 1.8775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 3.0899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 3.0899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 3.0899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 3.0899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 4.4899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4000 4.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4000 5.8899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8000 4.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 3.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9000 3.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6000 4.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9000 5.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 5.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 1.6899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9899 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9899 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2024 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4148 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4148 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2024 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 7 19 2 0 0 0 0 9 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 20 1 0 0 0 0 M END > (356) 356 > (356) C22H16O3 > (356) 328.3666 > (356) 1 > (356) F > (356) 23 > (356) 1F23 > (356) Karson S. Putt > (356) B70-2 > (356) 0 > <_ Caspase_3 Inhibition> (356) 0 > <_ Inhibition Thapsigargin toxicity> (356) 8.89659506424037 > <_ PARP PARG Inhibition> (356) 0.383716698698071 $$$$ Structure466 csChFnd70/04020615342D 18 18 0 0 0 0 0 0 0 0999 V2000 1.3523 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0523 2.6124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3523 3.8249 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0523 5.0373 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3523 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1399 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.1872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0523 6.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4523 5.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4523 6.4373 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0899 3.6850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6647 4.3373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6647 7.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6547 6.1474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6547 4.7474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6446 7.1373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8571 6.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8470 7.4273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 1 5 2 0 0 0 0 1 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 M END > (357) 357 > (357) C14H22O4 > (357) 254.3254 > (357) 1 > (357) G > (357) 23 > (357) 1G23 > (357) Karson S. Putt > (357) B61-3 > (357) 0 > <_ Caspase_3 Inhibition> (357) 0 > <_ Inhibition Thapsigargin toxicity> (357) -8.8335287599456 > <_ PARP PARG Inhibition> (357) 1.94174488247991 $$$$ Structure467 csChFnd70/04020615342D 23 23 0 0 0 0 0 0 0 0999 V2000 8.8368 2.1192 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.8368 3.5192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2368 2.1192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2368 3.5192 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.8744 0.7669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4492 1.4192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4492 4.2192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4391 3.2293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4391 1.8293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4291 4.2192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6415 3.5192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6315 4.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6243 2.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6243 4.2192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4119 2.1192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.1000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.4249 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3623 1.4477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 1 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 16 15 1 0 0 0 0 17 16 1 0 0 0 0 18 17 1 0 0 0 0 19 18 1 0 0 0 0 20 19 1 0 0 0 0 21 20 1 0 0 0 0 17 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > (358) 358 > (358) C19H32O4 > (358) 324.4594 > (358) 1 > (358) H > (358) 23 > (358) 1H23 > (358) Karson S. Putt > (358) B60-2 > (358) 0 > <_ Caspase_3 Inhibition> (358) 0 > <_ Inhibition Thapsigargin toxicity> (358) -14.0714413408985 > <_ PARP PARG Inhibition> (358) 2.17510729626613 $$$$ Structure468 csChFnd70/04020615342D 20 20 0 0 0 0 0 0 0 0999 V2000 1.4000 1.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 0.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 1.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 2.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 2.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4124 2.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6249 1.7146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8373 2.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0497 1.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2622 2.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4124 3.8146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.7146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4746 1.7146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8370 0.3623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1893 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1792 0.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8169 2.3422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4646 2.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6734 0.2466 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 4 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 7 12 2 0 0 0 0 1 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 14 1 0 0 0 0 M END > (359) 359 > (359) C15H23ClN2O2 > (359) 298.8119 > (359) 1 > (359) I > (359) 23 > (359) 1I23 > (359) Karson S. Putt > (359) B72-2 > (359) 0 > <_ Caspase_3 Inhibition> (359) 0 > <_ Inhibition Thapsigargin toxicity> (359) -12.5843807811295 > <_ PARP PARG Inhibition> (359) 1.75587081926368 $$$$ Structure469 csChFnd70/04020615342D 17 18 0 0 0 0 0 0 0 0999 V2000 3.3138 2.2647 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9363 3.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3363 3.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0363 5.1874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3363 6.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9363 6.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2363 5.1874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0970 1.0781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2357 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9201 0.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9690 1.8780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8658 2.7400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4962 1.0781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8576 5.4305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9577 4.3581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3787 6.7461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.9892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 2 1 0 0 0 0 1 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 1 1 0 0 0 0 11 12 2 0 0 0 0 8 13 2 0 0 0 0 7 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > (360) 360 > (360) C12H9NO4 > (360) 231.2074 > (360) 1 > (360) J > (360) 23 > (360) 1J23 > (360) Karson S. Putt > (360) B72-1 > (360) 0 > <_ Caspase_3 Inhibition> (360) 0 > <_ Inhibition Thapsigargin toxicity> (360) -56.2147584326232 > <_ PARP PARG Inhibition> (360) 1.67858989101921 $$$$ Structure470 csChFnd70/04020615342D 22 23 0 0 0 0 0 0 0 0999 V2000 3.0900 2.5647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4900 2.5647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8900 2.5647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3900 3.7772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9900 3.7772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2899 2.5647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9900 1.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3900 1.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5900 1.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9900 1.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6899 2.5647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9900 3.7772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5900 3.7772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4900 1.1647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3799 4.7671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.7671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2899 0.1399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7523 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0900 2.5647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4900 2.5647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8900 2.5647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4900 3.9647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 1 1 0 0 0 0 3 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 3 1 0 0 0 0 2 14 2 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 11 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 M END > (361) 361 > (361) C19H20O3 > (361) 296.3652 > (361) 1 > (361) K > (361) 23 > (361) 1K23 > (361) Karson S. Putt > (361) B49 > (361) 0 > <_ Caspase_3 Inhibition> (361) 0 > <_ Inhibition Thapsigargin toxicity> (361) -16.5658767034535 > <_ PARP PARG Inhibition> (361) 1.52269326838831 $$$$ Structure471 csChFnd70/04020615342D 13 12 0 0 0 0 0 0 0 0999 V2000 1.2124 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.1000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.8497 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.7000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 9 5 1 0 0 0 0 2 6 1 0 0 0 0 2 11 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 M END > (362) 362 > (362) C8H15NO4 > (362) 189.2108 > (362) 1 > (362) L > (362) 23 > (362) 1L23 > (362) Karson S. Putt > (362) B58-1 > (362) 0 > <_ Caspase_3 Inhibition> (362) 0 > <_ Inhibition Thapsigargin toxicity> (362) -7.85719740633468 > <_ PARP PARG Inhibition> (362) 1.90959259489036 $$$$ Structure472 csChFnd70/04020615342D 17 16 0 0 0 0 0 0 0 0999 V2000 0.9900 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2024 2.8000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4148 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6273 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8397 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0521 2.8000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.2646 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2545 2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2024 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6024 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0024 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6024 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0521 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4521 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8521 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4521 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 1 8 2 0 0 0 0 7 9 2 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 6 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 M END > (363) 363 > (363) C13H20O4 > (363) 240.2986 > (363) 1 > (363) M > (363) 23 > (363) 1M23 > (363) Karson S. Putt > (363) B48-1 > (363) 0 > <_ Caspase_3 Inhibition> (363) 0 > <_ Inhibition Thapsigargin toxicity> (363) -16.0716114351967 > <_ PARP PARG Inhibition> (363) 0.583445957745321 $$$$ Structure473 csChFnd70/04020615342D 14 14 0 0 0 0 0 0 0 0999 V2000 0.0000 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6124 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0124 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6124 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4148 5.8899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8148 5.8899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2148 5.8899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8148 4.4899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 11 5 1 0 0 0 0 M END > (364) 364 > (364) C10H10O4 > (364) 194.1866 > (364) 1 > (364) N > (364) 23 > (364) 1N23 > (364) Karson S. Putt > (364) B47-1 > (364) 0 > <_ Caspase_3 Inhibition> (364) 0 > <_ Inhibition Thapsigargin toxicity> (364) -1.3999120270306 > <_ PARP PARG Inhibition> (364) 0.11860709413032 $$$$ Structure474 csChFnd70/04020615342D 24 23 0 0 0 0 0 0 0 0999 V2000 0.0000 5.4450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2323 4.7806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4238 5.5155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6561 4.8511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8477 5.5861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0800 4.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2715 5.6566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5313 5.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1023 3.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7400 3.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3385 1.9869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9762 1.6640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5747 0.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2125 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6506 5.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9195 5.2035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4075 7.1739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2369 9.4525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4800 8.0738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8182 3.7339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1809 4.1836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4247 2.4274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9495 0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3705 1.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 15 8 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 12 11 1 0 0 0 0 13 12 1 0 0 0 0 14 13 1 0 0 0 0 8 20 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 19 1 0 0 0 0 18 19 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 24 1 0 0 0 0 23 24 1 0 0 0 0 M END > (365) 365 > (365) C20H38O4 > (365) 342.5178 > (365) 1 > (365) O > (365) 23 > (365) 1O23 > (365) Karson S. Putt > (365) B64-1 > (365) 0 > <_ Caspase_3 Inhibition> (365) 0 > <_ Inhibition Thapsigargin toxicity> (365) -6.41382579021321 > <_ PARP PARG Inhibition> (365) -0.231717036031358 $$$$ Structure475 csChFnd70/04020615342D 23 22 0 0 0 0 0 0 0 0999 V2000 1.2124 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 11.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 11.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 11.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 11.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 11.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 10.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 9.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 8.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 11.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 12.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 1 12 1 0 0 0 0 13 12 1 0 0 0 0 14 13 1 0 0 0 0 15 14 1 0 0 0 0 16 15 1 0 0 0 0 17 16 1 0 0 0 0 18 17 1 0 0 0 0 19 18 1 0 0 0 0 20 19 1 0 0 0 0 1 21 2 0 0 0 0 20 22 1 0 0 0 0 10 23 2 0 0 0 0 M END > (366) 366 > (366) C19H36O4 > (366) 328.491 > (366) 1 > (366) P > (366) 23 > (366) 1P23 > (366) Karson S. Putt > (366) B62-1 > (366) 0 > <_ Caspase_3 Inhibition> (366) 0 > <_ Inhibition Thapsigargin toxicity> (366) -1.15156443362936 > <_ PARP PARG Inhibition> (366) -1.42462795046446 $$$$ Structure459 csChFnd70/04020615342D 22 22 0 0 0 0 0 0 0 0999 V2000 0.0000 3.8623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 3.8623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 2.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 2.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 3.8623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 5.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 5.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 3.8623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8124 3.1623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0249 3.8623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2373 3.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4497 3.8623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6622 3.1623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 5.2623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6521 4.1523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6622 1.7623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0145 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3668 1.7623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8646 3.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8545 4.4422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2169 3.0899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 2 1 0 0 0 0 5 8 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 12 11 1 0 0 0 0 13 12 1 0 0 0 0 8 14 2 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 15 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 M END > (367) 367 > (367) C18H30N2O2 > (367) 306.4472 > (367) 2 > (367) A > (367) 1 > (367) 2A1 > (367) Karson S. Putt > (367) B72-2 > (367) 1.35299596813119 > <_ Caspase_3 Inhibition> (367) -35.2995968131191 > <_ Inhibition Thapsigargin toxicity> (367) -18.6461682842374 > <_ PARP PARG Inhibition> (367) -1.14007429014298 $$$$ Structure476 csChFnd70/04020615342D 19 19 0 0 0 0 0 0 0 0999 V2000 0.0000 0.7891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0358 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2483 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2483 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0358 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8234 2.1000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.6771 0.7077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3077 0.4166 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6077 1.6290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2152 1.7754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3923 0.6427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5444 2.6694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2534 4.0389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4608 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6732 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6732 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8857 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4608 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6769 4.8963 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 1 11 1 0 0 0 0 9 12 2 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 4 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 3 18 1 0 0 0 0 M END > (368) 368 > (368) C12H17ClN4OS > (368) 300.8055 > (368) 2 > (368) B > (368) 1 > (368) 2B1 > (368) Karson S. Putt > (368) G6-1 > (368) 1.25929763736185 > <_ Caspase_3 Inhibition> (368) -25.9297637361849 > <_ Inhibition Thapsigargin toxicity> (368) -4.99223330675789 > <_ PARP PARG Inhibition> (368) 0.104097155537878 $$$$ Structure477 csChFnd70/04020615342D 1 0 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 A 1 Empty M END > (369) 369 > (369) R > (369) 2 > (369) C > (369) 1 > (369) 2C1 > (369) Karson S. Putt > (369) 1.14212286211338 > <_ Caspase_3 Inhibition> (369) -14.2122862113375 > <_ Inhibition Thapsigargin toxicity> (369) -17.8205158378761 > <_ PARP PARG Inhibition> (369) -0.648778019495445 $$$$ Structure478 csChFnd70/04020615342D 18 18 0 0 0 0 0 0 0 0999 V2000 7.3249 7.0419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9249 7.0419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2249 5.8295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9249 4.6170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3249 4.6170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0249 5.8295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2249 3.4046 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.0124 2.7046 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6124 2.7046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.1046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6772 7.4042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0395 8.7565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4373 2.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6497 2.0046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3748 1.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7371 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 13 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 13 14 1 0 0 0 0 15 16 3 0 0 0 0 17 18 3 0 0 0 0 M END > (370) 370 > (370) C13H12N2O3 > (370) 244.2494 > (370) 2 > (370) D > (370) 1 > (370) 2D1 > (370) Karson S. Putt > (370) 48-3 > (370) 1.1288359750324 > <_ Caspase_3 Inhibition> (370) -12.8835975032398 > <_ Inhibition Thapsigargin toxicity> (370) -26.5872811572373 > <_ PARP PARG Inhibition> (370) -0.168076350483618 $$$$ Structure479 csChFnd70/04020615342D 14 15 0 0 0 0 0 0 0 0999 V2000 2.4222 2.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4222 0.7012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6346 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8494 0.7012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8494 2.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6346 2.8025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2099 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2099 0.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2099 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6099 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6099 5.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0099 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 2 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 M END > (371) 371 > (371) C12H10O2 > (371) 186.2098 > (371) 2 > (371) E > (371) 1 > (371) 2E1 > (371) Karson S. Putt > (371) B48-1 > (371) 1.08205561637477 > <_ Caspase_3 Inhibition> (371) -8.20556163747691 > <_ Inhibition Thapsigargin toxicity> (371) -51.8962940517132 > <_ PARP PARG Inhibition> (371) 0.248168524762518 $$$$ Structure480 csChFnd70/04020615342D 14 14 0 0 0 0 0 0 0 0999 V2000 1.2124 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 6.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 6.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 1.4000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.8497 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.1000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 8 1 0 0 0 0 4 12 1 0 0 0 0 2 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 M END > (372) 372 > (372) C9H9NO4 > (372) 195.1744 > (372) 2 > (372) F > (372) 1 > (372) 2F1 > (372) Karson S. Putt > (372) B8-3 > (372) 1.08251364324431 > <_ Caspase_3 Inhibition> (372) -8.25136432443095 > <_ Inhibition Thapsigargin toxicity> (372) -28.4869584275976 > <_ PARP PARG Inhibition> (372) 0.0258577718775668 $$$$ Structure481 csChFnd70/04020615342D 12 11 0 0 0 0 0 0 0 0999 V2000 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0373 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0373 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2497 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4622 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6746 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4622 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 M END > (373) 373 > (373) C8H10O4 > (373) 170.1646 > (373) 2 > (373) G > (373) 1 > (373) 2G1 > (373) Karson S. Putt > (373) B45-2 > (373) 1.21143485646095 > <_ Caspase_3 Inhibition> (373) -21.1434856460948 > <_ Inhibition Thapsigargin toxicity> (373) -32.3553747576586 > <_ PARP PARG Inhibition> (373) 1.07946039156458 $$$$ Structure482 csChFnd70/04020615342D 25 26 0 0 0 0 0 0 0 0999 V2000 0.0081 3.6107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.2107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2083 1.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4248 2.1966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4330 3.5966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2246 4.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4287 4.5808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4128 3.5851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0484 4.8325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7504 5.3570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4617 4.8099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3436 5.6525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5142 7.0420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8029 7.5891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9210 6.7465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4368 5.9808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2846 5.4898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6367 2.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2396 2.5094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4817 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2578 1.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5309 2.7426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3603 1.3530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9903 4.6791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8196 3.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 7 16 2 0 0 0 0 9 17 2 0 0 0 0 8 18 1 0 0 0 0 8 22 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 20 21 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 24 25 1 0 0 0 0 M END > (374) 374 > (374) C21H20O4 > (374) 336.3866 > (374) 2 > (374) H > (374) 1 > (374) 2H1 > (374) Karson S. Putt > (374) B64 > (374) 1.251174335707 > <_ Caspase_3 Inhibition> (374) -25.1174335706995 > <_ Inhibition Thapsigargin toxicity> (374) -29.9793623662525 > <_ PARP PARG Inhibition> (374) 0.187096231325437 $$$$ Structure483 csChFnd70/04020615342D 26 26 0 0 0 0 0 0 0 0999 V2000 1.2124 7.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6124 7.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6124 6.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0124 7.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0124 6.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1890 7.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1890 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5413 7.3377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5313 8.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1689 9.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8166 10.0422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8267 9.0524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8267 4.9477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8166 3.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1689 4.3201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5313 5.6724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5413 6.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0800 1.2802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 4.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8191 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2973 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 19 1 0 0 0 0 19 25 1 0 0 0 0 1 3 2 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 7 1 0 0 0 0 8 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 8 1 0 0 0 0 19 21 1 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 M END > (375) 375 > (375) C18H24N4O4 > (375) 360.412 > (375) 2 > (375) I > (375) 1 > (375) 2I1 > (375) Karson S. Putt > (375) G6 > (375) 1.13535515567779 > <_ Caspase_3 Inhibition> (375) -13.5355155677788 > <_ Inhibition Thapsigargin toxicity> (375) -24.3256730398661 > <_ PARP PARG Inhibition> (375) -0.130257820664277 $$$$ Structure484 csChFnd70/04020615342D 13 14 0 0 0 0 0 0 0 0999 V2000 0.0000 3.1752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2111 1.0760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4200 1.7740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4200 3.1688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2126 3.8659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7593 3.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7534 1.3326 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5794 2.4612 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.1826 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9794 2.4612 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.6794 3.6737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6794 1.2488 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 4 8 1 0 0 0 0 7 9 1 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 8 10 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 M END > (376) 376 > (376) C9H9NO3 > (376) 179.175 > (376) 2 > (376) J > (376) 1 > (376) 2J1 > (376) Karson S. Putt > (376) G10-2 > (376) 0.0191539442686056 > <_ Caspase_3 Inhibition> (376) 98.0846055731394 > <_ Inhibition Thapsigargin toxicity> (376) -28.6794709234422 > <_ PARP PARG Inhibition> (376) -0.455982172219827 $$$$ Structure485 csChFnd70/04020615342D 7 6 0 0 0 0 0 0 0 0999 V2000 1.2124 2.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2024 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2024 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4958 1.9358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6786 3.3238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 0 0 0 0 1 2 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 4 5 3 0 0 0 0 6 7 1 0 0 0 0 M END > (377) 377 > (377) C4H5NO2 > (377) 99.089 > (377) 2 > (377) K > (377) 1 > (377) 2K1 > (377) Karson S. Putt > (377) B-52 > (377) 1.13682636170801 > <_ Caspase_3 Inhibition> (377) -13.6826361708005 > <_ Inhibition Thapsigargin toxicity> (377) -24.4811172270551 > <_ PARP PARG Inhibition> (377) 0.0883754048558964 $$$$ Structure486 csChFnd70/04020615342D 14 14 0 0 0 0 0 0 0 0999 V2000 0.8798 2.1148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5174 0.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6916 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7796 0.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2808 2.1849 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 3.2038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0453 3.3577 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3453 4.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4453 3.3577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1453 2.1453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1453 4.5702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0453 5.7826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5453 4.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2453 3.3577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 8 12 1 0 0 0 0 13 11 1 0 0 0 0 14 13 1 0 0 0 0 M END > (378) 378 > (378) C10H17NO3 > (378) 199.2492 > (378) 2 > (378) L > (378) 1 > (378) 2L1 > (378) Karson S. Putt > (378) B53-3 > (378) 1.1240030726825 > <_ Caspase_3 Inhibition> (378) -12.4003072682499 > <_ Inhibition Thapsigargin toxicity> (378) -24.1424276211854 > <_ PARP PARG Inhibition> (378) -0.5868581511697 $$$$ Structure487 csChFnd70/04020615342D 1 0 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 A 1 oil of abies alba (silver fir needle oil) (mixture) M END > (379) 379 > (379) R > (379) 2 > (379) M > (379) 1 > (379) 2M1 > (379) Karson S. Putt > (379) G9 > (379) 1.02765516943913 > <_ Caspase_3 Inhibition> (379) -2.76551694391326 > <_ Inhibition Thapsigargin toxicity> (379) -29.9896591186568 > <_ PARP PARG Inhibition> (379) -1.67139901220061 $$$$ Structure488 csChFnd70/04020615342D 11 10 0 0 0 0 0 0 0 0999 V2000 2.4249 2.1000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.6373 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 1.4000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 1 7 1 0 0 0 0 3 8 2 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 M END > (380) 380 > (380) C6H11NO4 > (380) 161.1572 > (380) 2 > (380) N > (380) 1 > (380) 2N1 > (380) Karson S. Putt > (380) C53-3 > (380) 1.25242723431874 > <_ Caspase_3 Inhibition> (380) -25.2427234318743 > <_ Inhibition Thapsigargin toxicity> (380) -20.2055378876359 > <_ PARP PARG Inhibition> (380) -1.09846950288654 $$$$ Structure489 csChFnd70/04020615342D 28 30 0 0 0 0 0 0 0 0999 V2000 6.0617 2.8003 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0639 4.1996 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.8522 4.9006 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.6372 4.2009 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.6370 2.8006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8494 2.1006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4247 4.9009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4255 6.3011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 7.0011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.3011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.9011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.2011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2741 2.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2732 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4864 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6988 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6988 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4864 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8522 6.3006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0647 7.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6398 7.0006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4273 9.1006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6398 8.4006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2763 4.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4893 4.1993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2763 6.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4890 8.3990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4890 6.9992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 7 1 0 0 0 0 3 19 1 0 0 0 0 2 24 1 0 0 0 0 1 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 23 1 0 0 0 0 22 23 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 28 1 0 0 0 0 27 28 1 0 0 0 0 M END > (381) 381 > (381) C22H24N2O4 > (381) 380.4426 > (381) 2 > (381) O > (381) 1 > (381) 2O1 > (381) Karson S. Putt > (381) B45-1 > (381) 1.20652185075718 > <_ Caspase_3 Inhibition> (381) -20.652185075718 > <_ Inhibition Thapsigargin toxicity> (381) -22.5554774309897 > <_ PARP PARG Inhibition> (381) -1.40876884931509 $$$$ Structure490 csChFnd70/04020615342D 20 22 0 0 0 0 0 0 0 0999 V2000 0.0000 2.7524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.3524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.6524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 1.3524 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.4249 2.7524 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2124 3.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8249 2.7524 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.8249 1.3524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0392 2.0524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1868 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3457 4.0679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8969 3.6528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3573 3.1220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6532 5.0314 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7253 5.9318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0411 5.4535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1131 6.3539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8694 7.7325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5536 8.2108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4816 7.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 4 8 1 0 0 0 0 7 9 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 7 12 1 0 0 0 0 7 11 1 0 0 0 0 14 15 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 M END > (382) 382 > (382) C15H17NO4 > (382) 275.3036 > (382) 2 > (382) P > (382) 1 > (382) 2P1 > (382) Karson S. Putt > (382) B37-3 > (382) 1.07992363480265 > <_ Caspase_3 Inhibition> (382) -7.99236348026496 > <_ Inhibition Thapsigargin toxicity> (382) 1.18831877568673 > <_ PARP PARG Inhibition> (382) -0.648080857747629 $$$$ Structure491 csChFnd70/04020615342D 19 20 0 0 0 0 0 0 0 0999 V2000 1.2124 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 7.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.0049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 11 1 0 0 0 0 15 17 1 0 0 0 0 1 18 1 0 0 0 0 3 19 1 0 0 0 0 M END > (383) 383 > (383) C15H14O4 > (383) 258.2732 > (383) 2 > (383) A > (383) 2 > (383) 2A2 > (383) Karson S. Putt > (383) G6-3 > (383) 1.32244783525821 > <_ Caspase_3 Inhibition> (383) -32.2447835258211 > <_ Inhibition Thapsigargin toxicity> (383) -12.9313236033926 > <_ PARP PARG Inhibition> (383) -0.793601987472741 $$$$ Structure492 csChFnd70/04020615342D 30 34 0 0 0 0 0 0 0 0999 V2000 2.1148 8.0623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1148 6.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3272 5.9623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5397 6.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5397 8.0623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3272 8.7623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7521 5.9623 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.9645 6.6623 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.9645 8.0623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7521 8.7623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7625 8.4247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 7.2506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8810 6.1625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7521 4.5623 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.3998 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3998 2.8019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7521 2.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6331 3.3882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1874 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9749 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9749 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1874 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1770 5.9623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4521 1.0878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1148 5.2623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1148 3.8610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1874 0.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9749 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7625 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7625 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 1 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 2 1 0 0 0 0 7 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 14 1 0 0 0 0 15 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 16 2 0 0 0 0 8 23 1 0 0 0 0 3 25 1 0 0 0 0 17 24 2 0 0 0 0 22 27 1 0 0 0 0 21 29 1 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 29 30 1 0 0 0 0 M END > (384) 384 > (384) C22H23NO7 > (384) 413.4262 > (384) 2 > (384) B > (384) 2 > (384) 2B2 > (384) Karson S. Putt > (384) B42 > (384) 1.23281423621452 > <_ Caspase_3 Inhibition> (384) -23.2814236214522 > <_ Inhibition Thapsigargin toxicity> (384) -34.6041487086401 > <_ PARP PARG Inhibition> (384) -0.0455287217171836 $$$$ Structure493 csChFnd70/04020615342D 41 44 0 0 0 0 0 0 0 0999 V2000 12.1244 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 0.7000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 14.5492 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 2.1000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 20.6114 2.8000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 21.9429 2.3674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7658 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9429 4.6326 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.3755 5.9641 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.7278 6.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0901 7.6787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4424 8.0411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8048 9.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1571 9.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8148 10.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3856 6.9541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 4.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.7577 5.5923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 2.8000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 16.9741 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.9741 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 1 13 2 0 0 0 0 1 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 26 25 1 1 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 27 34 1 6 0 0 0 26 35 1 0 0 0 0 23 35 1 0 0 0 0 35 36 1 1 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 22 39 1 0 0 0 0 39 40 1 0 0 0 0 17 40 1 0 0 0 0 19 40 1 0 0 0 0 40 41 1 1 0 0 0 14 15 1 0 0 0 0 M END > (385) 385 > (385) C39H68O2 > (385) 568.965 > (385) 2 > (385) C > (385) 2 > (385) 2C2 > (385) Karson S. Putt > (385) G3 > (385) 1.18181099305566 > <_ Caspase_3 Inhibition> (385) -18.1810993055657 > <_ Inhibition Thapsigargin toxicity> (385) -32.4791196570887 > <_ PARP PARG Inhibition> (385) 0.134542697455065 $$$$ Structure494 csChFnd70/04020615342D 13 12 0 0 0 0 0 0 0 0999 V2000 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 1.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 1.4000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0622 1.4000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.4870 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 7 10 1 0 0 0 0 6 11 1 0 0 0 0 5 12 1 0 0 0 0 4 13 1 0 0 0 0 M END > (386) 386 > (386) C7H17NO5 > (386) 195.215 > (386) 2 > (386) D > (386) 2 > (386) 2D2 > (386) Karson S. Putt > (386) G6-1 > (386) 1.12035323525123 > <_ Caspase_3 Inhibition> (386) -12.0353235251226 > <_ Inhibition Thapsigargin toxicity> (386) -38.3483788498822 > <_ PARP PARG Inhibition> (386) -0.253128626796657 $$$$ Structure495 csChFnd70/04020615342D 1 0 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 A 1 unknown structure M END > (387) 387 > (387) R > (387) 2 > (387) E > (387) 2 > (387) 2E2 > (387) Karson S. Putt > (387) G5-2 > (387) 1.02402381739722 > <_ Caspase_3 Inhibition> (387) -2.40238173972156 > <_ Inhibition Thapsigargin toxicity> (387) -27.1217929293672 > <_ PARP PARG Inhibition> (387) 2.2653734145929 $$$$ Structure496 csChFnd70/04020615342D 43 46 0 0 0 0 0 0 0 0999 V2000 14.5492 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 0.7000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 16.9741 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3990 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 2.1000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 23.0363 2.8000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 24.3678 2.3674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1907 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3678 4.6326 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 24.8004 5.9641 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 26.1527 6.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5150 7.6787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8673 8.0411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2297 9.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5820 9.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2397 10.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8104 6.9541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0363 4.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 23.1826 5.5923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8238 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 2.8000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 19.3990 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.3990 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 1 15 2 0 0 0 0 1 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 28 27 1 1 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 29 36 1 6 0 0 0 28 37 1 0 0 0 0 25 37 1 0 0 0 0 37 38 1 1 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 24 41 1 0 0 0 0 41 42 1 0 0 0 0 19 42 1 0 0 0 0 21 42 1 0 0 0 0 42 43 1 1 0 0 0 16 17 1 0 0 0 0 M END > (388) 388 > (388) C41H72O2 > (388) 597.0186 > (388) 2 > (388) F > (388) 2 > (388) 2F2 > (388) Karson S. Putt > (388) G3 > (388) 1.06062488831744 > <_ Caspase_3 Inhibition> (388) -6.06248883174403 > <_ Inhibition Thapsigargin toxicity> (388) -39.6897882693513 > <_ PARP PARG Inhibition> (388) -0.109720125158793 $$$$ Structure497 csChFnd70/04020615342D 40 45 0 0 0 0 0 0 0 0999 V2000 3.6373 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.7000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0622 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4871 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6996 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9120 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9120 2.1000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 12.1245 2.8000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 13.4559 2.3674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2788 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4559 4.6326 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.8886 5.9641 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.2409 6.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6032 7.6787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9555 8.0411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3178 9.3935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6701 9.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3279 10.3834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8986 6.9541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1245 4.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.2708 5.5923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9120 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6996 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6996 2.8000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.4871 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4871 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 1 10 2 0 0 0 0 5 10 1 0 0 0 0 1 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 25 24 1 1 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 26 33 1 6 0 0 0 25 34 1 0 0 0 0 22 34 1 0 0 0 0 34 35 1 1 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 21 38 1 0 0 0 0 38 39 1 0 0 0 0 16 39 1 0 0 0 0 18 39 1 0 0 0 0 39 40 1 1 0 0 0 13 14 1 0 0 0 0 M END > (389) 389 > (389) C38H52O2 > (389) 540.8276 > (389) 2 > (389) G > (389) 2 > (389) 2G2 > (389) Karson S. Putt > (389) G3 > (389) 1.24817559476741 > <_ Caspase_3 Inhibition> (389) -24.8175594767406 > <_ Inhibition Thapsigargin toxicity> (389) -34.1522316004389 > <_ PARP PARG Inhibition> (389) 3.78013820452768 $$$$ Structure498 csChFnd70/04020615342D 37 41 0 0 0 0 0 0 0 0999 V2000 1.2124 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.7000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.6373 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 2.1000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.6995 2.8000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 11.0310 2.3674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8539 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0310 4.6326 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4636 5.9641 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.8159 6.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1782 7.6787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5305 8.0411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8929 9.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2452 9.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9029 10.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4736 6.9541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 4.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8458 5.5923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.8000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0622 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 22 21 1 1 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 23 30 1 6 0 0 0 22 31 1 0 0 0 0 19 31 1 0 0 0 0 31 32 1 1 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 18 35 1 0 0 0 0 35 36 1 0 0 0 0 13 36 1 0 0 0 0 15 36 1 0 0 0 0 36 37 1 1 0 0 0 9 11 1 0 0 0 0 M END > (390) 390 > (390) C35H52O2 > (390) 504.7946 > (390) 2 > (390) H > (390) 2 > (390) 2H2 > (390) Karson S. Putt > (390) G3 > (390) 1.12043539253725 > <_ Caspase_3 Inhibition> (390) -12.0435392537246 > <_ Inhibition Thapsigargin toxicity> (390) -32.4116023806091 > <_ PARP PARG Inhibition> (390) 0.248323382060348 $$$$ Structure499 csChFnd70/04020615342D 31 34 0 0 0 0 0 0 0 0999 V2000 1.2124 0.7000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2124 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2746 2.8000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6061 2.3674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4290 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6061 4.6326 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0387 5.9641 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3910 6.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7534 7.6787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1057 8.0411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4680 9.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8203 9.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4781 10.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0488 6.9541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 4.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2746 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.8000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6373 2.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6373 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 1.4000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 1.4000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 11 1 1 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 13 20 1 6 0 0 0 12 21 1 0 0 0 0 9 21 1 0 0 0 0 21 22 1 1 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 8 25 1 0 0 0 0 25 26 1 0 0 0 0 3 26 1 0 0 0 0 5 26 1 0 0 0 0 26 27 1 1 0 0 0 1 28 1 0 0 0 0 25 29 1 6 0 0 0 8 30 1 1 0 0 0 9 31 1 6 0 0 0 M END > (391) 391 > (391) C27H46O > (391) 386.6598 > (391) 2 > (391) I > (391) 2 > (391) 2I2 > (391) Karson S. Putt > (391) G3 > (391) 1.11808364022503 > <_ Caspase_3 Inhibition> (391) -11.8083640225027 > <_ Inhibition Thapsigargin toxicity> (391) -36.3527579115832 > <_ PARP PARG Inhibition> (391) 3.5357928549973 $$$$ Structure500 csChFnd70/04020615342D 38 41 0 0 0 0 0 0 0 0999 V2000 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 1.4000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 1.4000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4249 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.4000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8497 3.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2746 3.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2746 4.9000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0622 5.6000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8497 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6061 3.0674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4290 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6061 5.3326 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6061 6.7326 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8185 7.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0310 6.7326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2434 7.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2434 8.8326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4558 6.7326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6683 7.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 0.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 7.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3937 7.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8185 6.0326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8807 6.7326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0931 7.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8807 5.3326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 10 1 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 12 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 2 25 1 6 0 0 0 8 26 1 6 0 0 0 5 27 1 1 0 0 0 4 28 1 1 0 0 0 9 29 1 1 0 0 0 12 30 1 1 0 0 0 10 31 1 6 0 0 0 13 32 1 6 0 0 0 18 33 1 6 0 0 0 17 34 1 6 0 0 0 11 35 1 6 0 0 0 24 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 2 0 0 0 0 M END > (392) 392 > (392) C27H44O6 > (392) 464.641 > (392) 2 > (392) J > (392) 2 > (392) 2J2 > (392) Karson S. Putt > (392) G3 > (392) 1.07079390639409 > <_ Caspase_3 Inhibition> (392) -7.07939063940943 > <_ Inhibition Thapsigargin toxicity> (392) -32.1856622135664 > <_ PARP PARG Inhibition> (392) -0.0841084484740801 $$$$ Structure501 csChFnd70/04020615342D 36 39 0 0 0 0 0 0 0 0999 V2000 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 1.4000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 1.4000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4249 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.4000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8497 3.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2746 3.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2746 4.9000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0622 5.6000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8497 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6061 3.0674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4290 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6061 5.3326 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6061 6.7326 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8185 7.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0310 6.7326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2434 7.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2434 8.8326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 0.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 7.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3937 7.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8185 6.0326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4558 6.7326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6683 7.4326 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 15.8807 6.7326 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 10 1 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 12 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 34 1 0 0 0 0 2 23 1 6 0 0 0 8 24 1 6 0 0 0 5 25 1 1 0 0 0 4 26 1 1 0 0 0 9 27 1 1 0 0 0 12 28 1 1 0 0 0 10 29 1 6 0 0 0 13 30 1 6 0 0 0 18 31 1 6 0 0 0 17 32 1 6 0 0 0 11 33 1 6 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 M END > (393) 393 > (393) C24H39BO5S > (393) 450.4391 > (393) 2 > (393) K > (393) 2 > (393) 2K2 > (393) Karson S. Putt > (393) G3 > (393) 1.10355207026091 > <_ Caspase_3 Inhibition> (393) -10.3552070260913 > <_ Inhibition Thapsigargin toxicity> (393) -24.4935836522875 > <_ PARP PARG Inhibition> (393) 2.50767439257058 $$$$ Structure502 csChFnd70/04020615342D 37 41 0 0 0 0 0 0 0 0999 V2000 3.6373 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0622 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4871 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 4.2000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 12.1244 4.9000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 13.4558 4.4674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2787 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4558 6.7326 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.8885 8.0641 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.2408 8.4264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6031 9.7787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9554 10.1411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3177 11.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6700 11.8557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3278 12.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8985 9.0541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 6.3000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.2707 7.6923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 4.9000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.4871 4.2000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4871 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 3 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 22 21 1 1 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 23 30 1 6 0 0 0 22 31 1 0 0 0 0 19 31 1 0 0 0 0 31 32 1 1 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 18 35 1 0 0 0 0 35 36 1 0 0 0 0 13 36 1 0 0 0 0 15 36 1 0 0 0 0 36 37 1 1 0 0 0 9 11 1 0 0 0 0 M END > (394) 394 > (394) C35H52O2 > (394) 504.7946 > (394) 2 > (394) L > (394) 2 > (394) 2L2 > (394) Karson S. Putt > (394) G3 > (394) 1.06333607875597 > <_ Caspase_3 Inhibition> (394) -6.33360787559728 > <_ Inhibition Thapsigargin toxicity> (394) -36.3086289727077 > <_ PARP PARG Inhibition> (394) -0.0148862593293479 $$$$ Structure503 csChFnd70/04020615342D 42 47 0 0 0 0 0 0 0 0999 V2000 9.6995 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 4.9000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 10.9119 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 6.3000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9119 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 6.3000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 13.3368 7.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 15.7617 7.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 15.7617 8.4000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.5492 9.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3368 8.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0931 6.5674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9160 7.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0931 8.8326 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4871 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 6.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 7.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7617 9.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0931 10.2326 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.1032 11.2226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0831 11.2226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4354 10.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4253 11.8502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7776 11.4878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7676 12.4778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7776 10.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 4 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 10 1 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 12 1 0 0 0 0 18 2 1 0 0 0 0 19 18 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 20 1 0 0 0 0 24 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 27 1 0 0 0 0 5 33 1 1 0 0 0 12 34 1 1 0 0 0 17 35 1 1 0 0 0 35 36 1 1 0 0 0 37 35 1 0 0 0 0 38 37 1 0 0 0 0 39 38 1 0 0 0 0 40 39 1 0 0 0 0 41 40 1 0 0 0 0 40 42 1 0 0 0 0 M CFW 38 BOND_RELS M CFW 39 BOND_RELS M CFW 40 BOND_RELS M CFW 41 BOND_RELS M END > (395) 395 > (395) C40H54O2 > (395) 566.8654 > (395) 2 > (395) M > (395) 2 > (395) 2M2 > (395) Karson S. Putt > (395) G-3 > (395) 1.01557394053045 > <_ Caspase_3 Inhibition> (395) -1.55739405304473 > <_ Inhibition Thapsigargin toxicity> (395) -31.9052228070124 > <_ PARP PARG Inhibition> (395) 0.782637112317165 $$$$ Structure504 csChFnd70/04020615342D 40 44 0 0 0 0 0 0 0 0999 V2000 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 1.4000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 1.4000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4249 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.4000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8497 3.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2746 3.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2746 4.9000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0622 5.6000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8497 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6061 3.0674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4290 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6061 5.3326 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6061 6.7326 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8185 7.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0310 6.7326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2434 7.4326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 0.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 7.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3937 7.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8185 6.0326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4558 6.7326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4558 5.3326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6683 7.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8807 6.7326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0931 7.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0931 8.8326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8807 9.5326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6683 8.8326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 10 1 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 12 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 2 22 1 6 0 0 0 8 23 1 6 0 0 0 5 24 1 1 0 0 0 4 25 1 1 0 0 0 9 26 1 1 0 0 0 12 27 1 1 0 0 0 10 28 1 6 0 0 0 13 29 1 6 0 0 0 18 30 1 6 0 0 0 17 31 1 6 0 0 0 11 32 1 6 0 0 0 21 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 35 1 0 0 0 0 M END > (396) 396 > (396) C30H44O5 > (396) 484.6746 > (396) 2 > (396) N > (396) 2 > (396) 2N2 > (396) Karson S. Putt > (396) G3 > (396) 1.01618601231127 > <_ Caspase_3 Inhibition> (396) -1.61860123112696 > <_ Inhibition Thapsigargin toxicity> (396) -32.0475754090017 > <_ PARP PARG Inhibition> (396) -0.213415640009463 $$$$ Structure505 csChFnd70/04020615342D 43 47 0 0 0 0 0 0 0 0999 V2000 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 1.4000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 1.4000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4249 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.4000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8497 3.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2746 3.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2746 4.9000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0622 5.6000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8497 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6061 3.0674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4290 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6061 5.3326 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6061 6.7326 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8185 7.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0310 6.7326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2434 7.4326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 0.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 7.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3937 7.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8185 6.0326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4558 6.7326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4558 5.3326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6683 7.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8807 6.7326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0931 7.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0931 8.8326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8807 9.5326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6683 8.8326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3056 9.5326 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 18.3056 10.9326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5180 8.8326 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 10 1 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 12 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 2 22 1 6 0 0 0 8 23 1 6 0 0 0 5 24 1 1 0 0 0 4 25 1 1 0 0 0 9 26 1 1 0 0 0 12 27 1 1 0 0 0 10 28 1 6 0 0 0 13 29 1 6 0 0 0 18 30 1 6 0 0 0 17 31 1 6 0 0 0 11 32 1 6 0 0 0 21 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 35 1 0 0 0 0 38 41 1 0 0 0 0 41 42 2 0 0 0 0 41 43 1 0 0 0 0 M END > (397) 397 > (397) C30H43NO7 > (397) 529.6722 > (397) 2 > (397) O > (397) 2 > (397) 2O2 > (397) Karson S. Putt > (397) G3 > (397) 1.08657015924136 > <_ Caspase_3 Inhibition> (397) -8.65701592413614 > <_ Inhibition Thapsigargin toxicity> (397) -20.5568042410852 > <_ PARP PARG Inhibition> (397) -0.723486342399036 $$$$ Structure506 csChFnd70/04020615342D 43 47 0 0 0 0 0 0 0 0999 V2000 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 1.4000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 1.4000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4249 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.4000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8497 3.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2746 3.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2746 4.9000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0622 5.6000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8497 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6061 3.0674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4290 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6061 5.3326 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6061 6.7326 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8185 7.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0310 6.7326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2434 7.4326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 0.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 7.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3937 7.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8185 6.0326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4558 6.7326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4558 5.3326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6683 7.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8807 6.7326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0931 7.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0931 8.8326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8807 9.5326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6683 8.8326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4558 9.5326 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 15.8807 10.9326 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 18.3056 9.5326 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 10 1 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 12 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 2 22 1 6 0 0 0 8 23 1 6 0 0 0 5 24 1 1 0 0 0 4 25 1 1 0 0 0 9 26 1 1 0 0 0 12 27 1 1 0 0 0 10 28 1 6 0 0 0 13 29 1 6 0 0 0 18 30 1 6 0 0 0 17 31 1 6 0 0 0 11 32 1 6 0 0 0 21 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 35 1 0 0 0 0 40 41 1 0 0 0 0 39 42 1 0 0 0 0 38 43 1 0 0 0 0 M END > (398) 398 > (398) C30H41Cl3O5 > (398) 588.0099 > (398) 2 > (398) P > (398) 2 > (398) 2P2 > (398) Karson S. Putt > (398) G3 > (398) 1.22795463274666 > <_ Caspase_3 Inhibition> (398) -22.7954632746663 > <_ Inhibition Thapsigargin toxicity> (398) -18.1043016889616 > <_ PARP PARG Inhibition> (398) -0.246053528882018 $$$$ Structure507 csChFnd70/04020615342D 51 56 0 0 0 0 0 0 0 0999 V2000 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 1.4000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 1.4000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4249 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.4000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8497 3.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2746 3.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2746 4.9000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0622 5.6000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8497 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6061 3.0674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4290 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6061 5.3326 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6061 6.7326 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8185 7.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0310 6.7326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2434 7.4326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 0.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 7.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3937 7.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8185 6.0326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4558 6.7326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4558 5.3326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6683 7.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8807 6.7326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0931 7.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0931 8.8326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8807 9.5326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6683 8.8326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3056 9.5326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2180 10.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6180 10.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3180 11.2575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6180 12.4699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2180 12.4699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5180 11.2575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3180 13.6824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5180 8.8326 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 20.7304 8.1326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8180 7.6202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 10 1 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 12 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 2 22 1 6 0 0 0 8 23 1 6 0 0 0 5 24 1 1 0 0 0 4 25 1 1 0 0 0 9 26 1 1 0 0 0 12 27 1 1 0 0 0 10 28 1 6 0 0 0 13 29 1 6 0 0 0 18 30 1 6 0 0 0 17 31 1 6 0 0 0 11 32 1 6 0 0 0 21 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 35 1 0 0 0 0 38 41 1 0 0 0 0 41 49 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 42 47 1 0 0 0 0 45 48 1 0 0 0 0 42 49 1 0 0 0 0 49 50 2 0 0 0 0 49 51 2 0 0 0 0 M END > (399) 399 > (399) C37H50O8S > (399) 654.8572 > (399) 2 > (399) A > (399) 3 > (399) 2A3 > (399) Karson S. Putt > (399) G3 > (399) 1.18079429664121 > <_ Caspase_3 Inhibition> (399) -18.0794296641206 > <_ Inhibition Thapsigargin toxicity> (399) -19.3015198006549 > <_ PARP PARG Inhibition> (399) -0.410720400959099 $$$$ Structure508 csChFnd70/04020615342D 44 47 0 0 0 0 0 0 0 0999 V2000 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 1.4000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 1.4000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4249 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.4000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8497 3.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2746 3.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2746 4.9000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0622 5.6000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8497 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6061 3.0674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4290 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6061 5.3326 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6061 6.7326 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8185 7.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0310 6.7326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2434 7.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 0.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 7.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3937 7.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8185 6.0326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4558 6.7326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6683 7.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8807 6.7326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0931 7.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3056 6.7326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5180 7.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7304 6.7326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9429 7.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1553 6.7326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3677 7.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5802 6.7326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7926 7.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 10 1 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 12 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 2 22 1 6 0 0 0 8 23 1 6 0 0 0 5 24 1 1 0 0 0 4 25 1 1 0 0 0 9 26 1 1 0 0 0 12 27 1 1 0 0 0 10 28 1 6 0 0 0 13 29 1 6 0 0 0 18 30 1 6 0 0 0 17 31 1 6 0 0 0 11 32 1 6 0 0 0 21 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 M END > (400) 400 > (400) C36H66O3 > (400) 546.9156 > (400) 2 > (400) B > (400) 3 > (400) 2B3 > (400) Karson S. Putt > (400) G3 > (400) 1.15518997845425 > <_ Caspase_3 Inhibition> (400) -15.518997845425 > <_ Inhibition Thapsigargin toxicity> (400) -26.0154804317575 > <_ PARP PARG Inhibition> (400) 0.15268067966026 $$$$ Structure509 csChFnd70/04020615342D 43 47 0 0 0 0 0 0 0 0999 V2000 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 1.4000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 1.4000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4249 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.4000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8497 3.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2746 3.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2746 4.9000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0622 5.6000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8497 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6061 3.0674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4290 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6061 5.3326 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6061 6.7326 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8185 7.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0310 6.7326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2434 7.4326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 0.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 7.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3937 7.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8185 6.0326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4558 6.7326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4558 5.3326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6683 7.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8807 6.7326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0931 7.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0931 8.8326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8807 9.5326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6683 8.8326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3056 9.5326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3056 10.9326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5180 8.8326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 10 1 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 12 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 2 22 1 6 0 0 0 8 23 1 6 0 0 0 5 24 1 1 0 0 0 4 25 1 1 0 0 0 9 26 1 1 0 0 0 12 27 1 1 0 0 0 10 28 1 6 0 0 0 13 29 1 6 0 0 0 18 30 1 6 0 0 0 17 31 1 6 0 0 0 11 32 1 6 0 0 0 21 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 35 1 0 0 0 0 38 41 1 0 0 0 0 41 42 2 0 0 0 0 41 43 1 0 0 0 0 M END > (401) 401 > (401) C31H44O7 > (401) 528.6844 > (401) 2 > (401) C > (401) 3 > (401) 2C3 > (401) Karson S. Putt > (401) G3 > (401) 1.14382146400176 > <_ Caspase_3 Inhibition> (401) -14.3821464001761 > <_ Inhibition Thapsigargin toxicity> (401) -31.4374928290474 > <_ PARP PARG Inhibition> (401) 0.99445003946403 $$$$ Structure510 csChFnd70/04020615342D 42 46 0 0 0 0 0 0 0 0999 V2000 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 1.4000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 1.4000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4249 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.4000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8497 3.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2746 3.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2746 4.9000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0622 5.6000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8497 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6061 3.0674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4290 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6061 5.3326 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6061 6.7326 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8185 7.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0310 6.7326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2434 7.4326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 0.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 7.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3937 7.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8185 6.0326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4558 6.7326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4558 5.3326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6683 7.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8807 6.7326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0931 7.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3056 6.7326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5180 7.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5180 8.8326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3056 9.5326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0931 8.8326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 10 1 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 12 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 2 22 1 6 0 0 0 8 23 1 6 0 0 0 5 24 1 1 0 0 0 4 25 1 1 0 0 0 9 26 1 1 0 0 0 12 27 1 1 0 0 0 10 28 1 6 0 0 0 13 29 1 6 0 0 0 18 30 1 6 0 0 0 17 31 1 6 0 0 0 11 32 1 6 0 0 0 21 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 37 1 0 0 0 0 M END > (402) 402 > (402) C32H46O5 > (402) 510.7124 > (402) 2 > (402) D > (402) 3 > (402) 2D3 > (402) Karson S. Putt > (402) G3 > (402) 1.21138145422504 > <_ Caspase_3 Inhibition> (402) -21.1381454225043 > <_ Inhibition Thapsigargin toxicity> (402) -33.098726733017 > <_ PARP PARG Inhibition> (402) 0.311648174890554 $$$$ Structure511 csChFnd70/04020615342D 14 14 0 0 0 0 0 0 0 0999 V2000 0.0000 1.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6732 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0728 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7993 1.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0728 2.4551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6732 2.4551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1993 1.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5989 1.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9989 1.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6989 2.4400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9989 3.6524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0989 2.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7989 1.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5989 3.6524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 3 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 M END > (403) 403 > (403) C13H17N > (403) 187.284 > (403) 2 > (403) E > (403) 3 > (403) 2E3 > (403) Karson S. Putt > (403) C88 > (403) 1.30857557751437 > <_ Caspase_3 Inhibition> (403) -30.8575577514371 > <_ Inhibition Thapsigargin toxicity> (403) -41.1661219194323 > <_ PARP PARG Inhibition> (403) 3.63234789351312 $$$$ Structure512 csChFnd70/04020615342D 14 14 0 0 0 0 0 0 0 0999 V2000 2.4249 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 5.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2020 3.8623 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.5644 5.2146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1920 2.8724 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.2124 4.2000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.2124 5.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 3 7 1 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 1 12 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 M END > (404) 404 > (404) C7H7N3O4 > (404) 197.15 > (404) 2 > (404) F > (404) 3 > (404) 2F3 > (404) Karson S. Putt > (404) C82-3 > (404) 1.1348786434189 > <_ Caspase_3 Inhibition> (404) -13.4878643418896 > <_ Inhibition Thapsigargin toxicity> (404) -29.8533374716471 > <_ PARP PARG Inhibition> (404) 0.340286322479708 $$$$ Structure513 csChFnd70/04020615342D 11 11 0 0 0 0 0 0 0 0999 V2000 0.0000 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 5.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 1.4000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.6373 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 M END > (405) 405 > (405) C7H8N2O2 > (405) 152.1524 > (405) 2 > (405) G > (405) 3 > (405) 2G3 > (405) Karson S. Putt > (405) C82 > (405) 1.09953663290687 > <_ Caspase_3 Inhibition> (405) -9.9536632906866 > <_ Inhibition Thapsigargin toxicity> (405) -36.6182302530353 > <_ PARP PARG Inhibition> (405) 8.38328985953843 $$$$ Structure514 csChFnd70/04020615342D 11 11 0 0 0 0 0 0 0 0999 V2000 2.4249 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 4.2000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.2000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.2124 5.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 3 7 1 0 0 0 0 2 8 1 0 0 0 0 1 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 M END > (406) 406 > (406) C5H4ClN3O2 > (406) 173.5585 > (406) 2 > (406) H > (406) 3 > (406) 2H3 > (406) Karson S. Putt > (406) C88 > (406) 1.17548488203241 > <_ Caspase_3 Inhibition> (406) -17.5484882032412 > <_ Inhibition Thapsigargin toxicity> (406) -33.2667844419013 > <_ PARP PARG Inhibition> (406) 0.618957186008241 $$$$ Structure515 csChFnd70/04020615342D 10 11 0 0 0 0 0 0 0 0999 V2000 2.4249 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7564 1.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5793 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7564 3.9327 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 1 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 2 1 0 0 0 0 9 10 1 0 0 0 0 M END > (407) 407 > (407) C7H6N2S > (407) 150.1978 > (407) 2 > (407) I > (407) 3 > (407) 2I3 > (407) Karson S. Putt > (407) C87 > (407) 1.15206389372133 > <_ Caspase_3 Inhibition> (407) -15.206389372133 > <_ Inhibition Thapsigargin toxicity> (407) -44.3677132089682 > <_ PARP PARG Inhibition> (407) 10.4308281838637 $$$$ Structure516 csChFnd70/04020615342D 13 13 0 0 0 0 0 0 0 0999 V2000 0.9899 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9899 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2024 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4148 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4148 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2024 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2024 6.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6273 4.9000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.1899 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 4.6273 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2024 0.7000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.4148 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9899 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 1 9 1 0 0 0 0 3 11 1 0 0 0 0 4 10 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 M END > (408) 408 > (408) C7H6I2N2O2 > (408) 403.9456 > (408) 2 > (408) J > (408) 3 > (408) 2J3 > (408) Karson S. Putt > (408) C82-3 > (408) 1.10033972037768 > <_ Caspase_3 Inhibition> (408) -10.0339720377676 > <_ Inhibition Thapsigargin toxicity> (408) -33.2972701838411 > <_ PARP PARG Inhibition> (408) 0.917391215633758 $$$$ Structure517 csChFnd70/04020615342D 9 9 0 0 0 0 0 0 0 0999 V2000 0.9899 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9899 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2024 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4148 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4148 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2024 4.2000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2024 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6273 4.2000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 7 1 0 0 0 0 3 8 1 0 0 0 0 5 9 1 0 0 0 0 M END > (409) 409 > (409) C5H8N4 > (409) 124.145 > (409) 2 > (409) K > (409) 3 > (409) 2K3 > (409) Karson S. Putt > (409) C87 > (409) 1.08315241614309 > <_ Caspase_3 Inhibition> (409) -8.31524161430863 > <_ Inhibition Thapsigargin toxicity> (409) -35.6873302874559 > <_ PARP PARG Inhibition> (409) 5.73140781688512 $$$$ Structure518 csChFnd70/04020615342D 13 14 0 0 0 0 0 0 0 0999 V2000 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.2000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 7 1 0 0 0 0 6 13 1 0 0 0 0 M END > (410) 410 > (410) C12H17N > (410) 175.273 > (410) 2 > (410) L > (410) 3 > (410) 2L3 > (410) Karson S. Putt > (410) C84-3 > (410) 1.08172082543425 > <_ Caspase_3 Inhibition> (410) -8.17208254342535 > <_ Inhibition Thapsigargin toxicity> (410) -39.7068514590498 > <_ PARP PARG Inhibition> (410) 0.806998356211881 $$$$ Structure519 csChFnd70/04020615342D 9 9 0 0 0 0 0 0 0 0999 V2000 3.5000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 9 1 0 0 0 0 M END > (411) 411 > (411) C9H10 > (411) 118.178 > (411) 2 > (411) M > (411) 3 > (411) 2M3 > (411) Karson S. Putt > (411) C82-1 > (411) 1.05136987004771 > <_ Caspase_3 Inhibition> (411) -5.13698700477138 > <_ Inhibition Thapsigargin toxicity> (411) -42.2783550496744 > <_ PARP PARG Inhibition> (411) 1.32615361878854 $$$$ Structure520 csChFnd70/04020615342D 17 18 0 0 0 0 0 0 0 0999 V2000 0.0000 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6474 6.5899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 6.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5647 5.9623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 10 11 1 0 0 0 0 7 12 1 0 0 0 0 6 13 1 0 0 0 0 13 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 2 0 0 0 0 13 17 2 0 0 0 0 M END > (412) 412 > (412) C12H11N3 > (412) 197.239 > (412) 2 > (412) N > (412) 3 > (412) 2N3 > (412) Karson S. Putt > (412) C88 > (412) 1.23341398440244 > <_ Caspase_3 Inhibition> (412) -23.3413984402438 > <_ Inhibition Thapsigargin toxicity> (412) 33.0609597161627 > <_ PARP PARG Inhibition> (412) 0.766689852389159 $$$$ Structure521 csChFnd70/04020615342D 11 11 0 0 0 0 0 0 0 0999 V2000 0.0000 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 4.2000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 1.4000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.6373 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 M END > (413) 413 > (413) C7H8N2O2 > (413) 152.1524 > (413) 2 > (413) O > (413) 3 > (413) 2O3 > (413) Karson S. Putt > (413) C82-2 > (413) 1.28050243288264 > <_ Caspase_3 Inhibition> (413) -28.0502432882635 > <_ Inhibition Thapsigargin toxicity> (413) -28.0992489254603 > <_ PARP PARG Inhibition> (413) 0.265302305394708 $$$$ Structure522 csChFnd70/04020615342D 11 11 0 0 0 0 0 0 0 0999 V2000 0.0000 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 4.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.7000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.4249 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 3 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 M END > (414) 414 > (414) C7H8N2O2 > (414) 152.1524 > (414) 2 > (414) P > (414) 3 > (414) 2P3 > (414) Karson S. Putt > (414) C82-2 > (414) 1.36626231589066 > <_ Caspase_3 Inhibition> (414) -36.6262315890659 > <_ Inhibition Thapsigargin toxicity> (414) -21.9809186468302 > <_ PARP PARG Inhibition> (414) 0.486352429992542 $$$$ Structure523 csChFnd70/04020615342D 11 11 0 0 0 0 0 0 0 0999 V2000 0.0000 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 4.2000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 1.4000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.6373 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 M END > (415) 415 > (415) C7H8N2O2 > (415) 152.1524 > (415) 2 > (415) A > (415) 4 > (415) 2A4 > (415) Karson S. Putt > (415) C82-3 > (415) 1.03923523890312 > <_ Caspase_3 Inhibition> (415) -3.92352389031171 > <_ Inhibition Thapsigargin toxicity> (415) -20.162953461621 > <_ PARP PARG Inhibition> (415) -0.0659202453291675 $$$$ Structure524 csChFnd70/04020615342D 14 14 0 0 0 0 0 0 0 0999 V2000 2.4249 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.4000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.0622 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.2124 1.4000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 4 9 1 0 0 0 0 3 8 1 0 0 0 0 2 12 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 M END > (416) 416 > (416) C7H7N3O4 > (416) 197.15 > (416) 2 > (416) B > (416) 4 > (416) 2B4 > (416) Karson S. Putt > (416) C82-3 > (416) 0.806939620556577 > <_ Caspase_3 Inhibition> (416) 19.3060379443423 > <_ Inhibition Thapsigargin toxicity> (416) -39.1228049530321 > <_ PARP PARG Inhibition> (416) -0.194665741704274 $$$$ Structure525 csChFnd70/04020615342D 11 11 0 0 0 0 0 0 0 0999 V2000 0.0000 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 6.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.7000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.4249 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 3 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 M END > (417) 417 > (417) C7H8N2O2 > (417) 152.1524 > (417) 2 > (417) C > (417) 4 > (417) 2C4 > (417) Karson S. Putt > (417) C82-2 > (417) 0.969818494015869 > <_ Caspase_3 Inhibition> (417) 3.01815059841313 > <_ Inhibition Thapsigargin toxicity> (417) -31.1828688517356 > <_ PARP PARG Inhibition> (417) 0.377685475483851 $$$$ Structure526 csChFnd70/04020615342D 14 15 0 0 0 0 0 0 0 0999 V2000 0.0000 3.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 3.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6374 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8498 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8498 3.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6374 4.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6374 5.6001 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.4250 6.3001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8498 6.3001 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 3 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 M END > (418) 418 > (418) C10H8N2O2 > (418) 188.1854 > (418) 2 > (418) D > (418) 4 > (418) 2D4 > (418) Karson S. Putt > (418) C85 > (418) 1.00963602268363 > <_ Caspase_3 Inhibition> (418) -0.963602268362803 > <_ Inhibition Thapsigargin toxicity> (418) -36.4983834098725 > <_ PARP PARG Inhibition> (418) -0.0908635670860468 $$$$ Structure527 csChFnd70/04020615342D 10 9 0 0 0 0 0 0 0 0999 V2000 2.4249 2.1000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.6373 1.4000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.4249 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 1 1 0 0 0 0 8 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 M END > (419) 419 > (419) C4H6O6 > (419) 150.0878 > (419) 2 > (419) E > (419) 4 > (419) 2E4 > (419) Karson S. Putt > (419) B4-2 > (419) 0.862948296365978 > <_ Caspase_3 Inhibition> (419) 13.7051703634022 > <_ Inhibition Thapsigargin toxicity> (419) -35.6440103791264 > <_ PARP PARG Inhibition> (419) 5.71217812592159 $$$$ Structure528 csChFnd70/04020615342D 14 14 0 0 0 0 0 0 0 0999 V2000 2.4249 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 5.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.4000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.0622 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.2124 1.4000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 4 9 1 0 0 0 0 3 8 1 0 0 0 0 2 12 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 M END > (420) 420 > (420) C7H7N3O4 > (420) 197.15 > (420) 2 > (420) F > (420) 4 > (420) 2F4 > (420) Karson S. Putt > (420) C82-3 > (420) 0.873534262669166 > <_ Caspase_3 Inhibition> (420) 12.6465737330834 > <_ Inhibition Thapsigargin toxicity> (420) -41.2652281613236 > <_ PARP PARG Inhibition> (420) 0.0521182954815873 $$$$ Structure529 csChFnd70/04020615342D 8 8 0 0 0 0 0 0 0 0999 V2000 0.0000 1.2124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0124 1.9124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2249 1.2124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 4 1 0 0 0 0 8 7 1 0 0 0 0 M END > (421) 421 > (421) C6H8N2 > (421) 108.1426 > (421) 2 > (421) G > (421) 4 > (421) 2G4 > (421) Karson S. Putt > (421) C87 > (421) 0.00815924546748401 > <_ Caspase_3 Inhibition> (421) 99.1840754532516 > <_ Inhibition Thapsigargin toxicity> (421) -11.0570572470014 > <_ PARP PARG Inhibition> (421) 9.19219671681803 $$$$ Structure530 csChFnd70/04020615342D 9 9 0 0 0 0 0 0 0 0999 V2000 0.0000 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 5.6000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4148 1.1101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 4 8 1 0 0 0 0 3 9 1 0 0 0 0 M END > (422) 422 > (422) C7H8ClN > (422) 141.5999 > (422) 2 > (422) H > (422) 4 > (422) 2H4 > (422) Karson S. Putt > (422) C82-1 > (422) 0.949022430993014 > <_ Caspase_3 Inhibition> (422) 5.09775690069856 > <_ Inhibition Thapsigargin toxicity> (422) -31.4474218402944 > <_ PARP PARG Inhibition> (422) 0.411183958806487 $$$$ Structure531 csChFnd70/04020615342D 9 9 0 0 0 0 0 0 0 0999 V2000 1.2124 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.8000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 2 9 1 0 0 0 0 M END > (423) 423 > (423) C7H9NO > (423) 123.1542 > (423) 2 > (423) I > (423) 4 > (423) 2I4 > (423) Karson S. Putt > (423) C83-2 > (423) 0.597923269202727 > <_ Caspase_3 Inhibition> (423) 40.2076730797273 > <_ Inhibition Thapsigargin toxicity> (423) -56.6809374751775 > <_ PARP PARG Inhibition> (423) 7.23788058998988 $$$$ Structure532 csChFnd70/04020615342D 8 8 0 0 0 0 0 0 0 0999 V2000 1.3523 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.7623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3623 0.4101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7046 1.7623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0569 1.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0468 2.3899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4092 1.0377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0569 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 1 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 M END > (424) 424 > (424) C7H17N > (424) 115.218 > (424) 2 > (424) J > (424) 4 > (424) 2J4 > (424) Karson S. Putt > (424) C87-7 > (424) 0.995718578432481 > <_ Caspase_3 Inhibition> (424) 0.428142156751908 > <_ Inhibition Thapsigargin toxicity> (424) -36.0943094262355 > <_ PARP PARG Inhibition> (424) 0.51115082594963 $$$$ Structure533 csChFnd70/04020615342D 11 11 0 0 0 0 0 0 0 0999 V2000 1.2124 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.8000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 4.2000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.2124 4.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 4.9000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 9 1 0 0 0 0 5 7 1 0 0 0 0 2 8 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 M END > (425) 425 > (425) C7H8N2O2 > (425) 152.1524 > (425) 2 > (425) K > (425) 4 > (425) 2K4 > (425) Karson S. Putt > (425) C82-2 > (425) 0.944916620624355 > <_ Caspase_3 Inhibition> (425) 5.50833793756453 > <_ Inhibition Thapsigargin toxicity> (425) -37.9447461556339 > <_ PARP PARG Inhibition> (425) 9.70066112728351 $$$$ Structure534 csChFnd70/04020615342D 5 4 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6374 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8498 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 M END > (426) 426 > (426) C4H11N > (426) 73.1376 > (426) 2 > (426) L > (426) 4 > (426) 2L4 > (426) Karson S. Putt > (426) C86 > (426) 0.935406914767975 > <_ Caspase_3 Inhibition> (426) 6.45930852320253 > <_ Inhibition Thapsigargin toxicity> (426) -33.1559472570922 > <_ PARP PARG Inhibition> (426) 0.308626148143095 $$$$ Structure535 csChFnd70/04020615342D 7 6 0 0 0 0 0 0 0 0999 V2000 2.1000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 1.2124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 2.4249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 6 7 1 0 0 0 0 5 6 1 0 0 0 0 M END > (427) 427 > (427) C3H8N2O2 > (427) 104.1084 > (427) 2 > (427) M > (427) 4 > (427) 2M4 > (427) Karson S. Putt > (427) C89 > (427) 0.893521076424761 > <_ Caspase_3 Inhibition> (427) 10.6478923575239 > <_ Inhibition Thapsigargin toxicity> (427) -35.5846201822231 > <_ PARP PARG Inhibition> (427) 2.94291937818206 $$$$ Structure536 csChFnd70/04020615342D 9 9 0 0 0 0 0 0 0 0999 V2000 2.3341 3.3288 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9865 2.9677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3206 2.3422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9583 0.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9482 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3005 0.3623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6629 1.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6729 2.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 4 1 0 0 0 0 M END > (428) 428 > (428) C8H17N > (428) 127.229 > (428) 2 > (428) N > (428) 4 > (428) 2N4 > (428) Karson S. Putt > (428) C90 > (428) 0.930510340521411 > <_ Caspase_3 Inhibition> (428) 6.94896594785886 > <_ Inhibition Thapsigargin toxicity> (428) -35.3639019396139 > <_ PARP PARG Inhibition> (428) 0.120309440206598 $$$$ Structure537 csChFnd70/04020615342D 21 22 0 0 0 0 0 0 0 0999 V2000 2.4249 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 4.2000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.0622 4.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 4.9000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.4249 4.2000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.2124 4.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 4.9000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 8 1 0 0 0 0 13 16 1 0 0 0 0 1 19 1 0 0 0 0 11 14 1 0 0 0 0 3 15 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 M END > (429) 429 > (429) C13H12N4O4 > (429) 288.2622 > (429) 2 > (429) O > (429) 4 > (429) 2O4 > (429) Karson S. Putt > (429) C85-1 > (429) 1.11453239153698 > <_ Caspase_3 Inhibition> (429) -11.4532391536978 > <_ Inhibition Thapsigargin toxicity> (429) -38.9912639410673 > <_ PARP PARG Inhibition> (429) 2.14428591744463 $$$$ Structure538 csChFnd70/04020615342D 10 9 0 0 0 0 0 0 0 0999 V2000 1.2124 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 2.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6374 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8498 2.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8498 4.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2021 2.4378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6374 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8498 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 1 10 1 0 0 0 0 M END > (430) 430 > (430) C9H21N > (430) 143.2716 > (430) 2 > (430) P > (430) 4 > (430) 2P4 > (430) Karson S. Putt > (430) C89-3 > (430) 1.10977753860879 > <_ Caspase_3 Inhibition> (430) -10.9777538608788 > <_ Inhibition Thapsigargin toxicity> (430) -23.7432078208247 > <_ PARP PARG Inhibition> (430) -0.063412009410969 $$$$ Structure539 csChFnd70/04020615342D 8 7 0 0 0 0 0 0 0 0999 V2000 0.0000 2.1000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6374 1.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8498 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0623 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2748 2.1000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6374 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 4 8 1 0 0 0 0 M END > (431) 431 > (431) C5H11Cl2N > (431) 156.0546 > (431) 2 > (431) A > (431) 5 > (431) 2A5 > (431) Karson S. Putt > (431) C88 > (431) 1.09125723240858 > <_ Caspase_3 Inhibition> (431) -9.12572324085805 > <_ Inhibition Thapsigargin toxicity> (431) -38.841556515932 > <_ PARP PARG Inhibition> (431) -0.404656004672506 $$$$ Structure540 csChFnd70/04020615342D 22 20 0 0 0 0 0 0 0 0999 V2000 0.3623 5.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7146 5.1439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0770 3.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4293 3.4293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0669 2.0770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7146 1.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3523 0.3623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7916 4.7816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1439 5.1439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5063 6.4962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8586 6.8586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8293 3.4293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5293 2.2168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9293 2.2168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6293 1.0044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.8586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3444 3.7563 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 6.3444 2.3563 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9444 3.7563 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3444 5.1563 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.7444 3.7563 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 9 4 1 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 12 11 1 0 0 0 0 13 4 1 0 0 0 0 14 13 1 0 0 0 0 15 14 1 0 0 0 0 16 15 1 0 0 0 0 1 17 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 M END > (432) 432 > (432) C16H37BF4N > (432) 330.2786 > (432) 2 > (432) B > (432) 5 > (432) 2B5 > (432) Karson S. Putt > (432) C87-3 > (432) 1.09348369485963 > <_ Caspase_3 Inhibition> (432) -9.34836948596266 > <_ Inhibition Thapsigargin toxicity> (432) -25.9914669341861 > <_ PARP PARG Inhibition> (432) -0.0585501016731457 $$$$ Structure541 csChFnd70/04020615342D 16 13 0 0 0 0 0 0 0 0999 V2000 1.3523 1.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5647 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7772 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9896 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2020 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4145 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6269 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8394 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1399 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3523 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2018 3.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0519 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8394 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2987 0.0292 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 10.6599 0.4181 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 M END > (433) 433 > (433) C12H34Br2N2 > (433) 366.222 > (433) 2 > (433) C > (433) 5 > (433) 2C5 > (433) Karson S. Putt > (433) C87-3 > (433) 1.12487188598212 > <_ Caspase_3 Inhibition> (433) -12.4871885982119 > <_ Inhibition Thapsigargin toxicity> (433) -32.4652190413429 > <_ PARP PARG Inhibition> (433) 3.85317438039096 $$$$ Structure542 csChFnd70/04020615342D 21 20 0 0 0 0 0 0 0 0999 V2000 3.9013 2.2060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5286 1.9305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9299 0.6650 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1295 1.9790 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3899 2.7363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8767 4.0438 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.5447 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6768 4.0232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8227 3.2102 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3276 5.2370 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5549 5.1128 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8260 1.1549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7509 0.1039 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7751 0.2301 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1951 2.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1289 3.3979 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2052 3.3500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.6280 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9280 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.8262 0.5207 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.4231 2.3628 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 5 2 1 0 0 0 0 8 5 1 0 0 0 0 12 1 1 0 0 0 0 15 12 1 0 0 0 0 18 15 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 M END > (434) 434 > (434) C6HF14N > (434) 353.0582 > (434) 2 > (434) D > (434) 5 > (434) 2D5 > (434) Karson S. Putt > (434) C89-1 > (434) 1.05293702027847 > <_ Caspase_3 Inhibition> (434) -5.29370202784688 > <_ Inhibition Thapsigargin toxicity> (434) -33.893268277471 > <_ PARP PARG Inhibition> (434) 0.159324694347687 $$$$ Structure543 csChFnd70/04020615342D 9 8 0 0 0 0 0 0 0 0999 V2000 2.8000 0.9899 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 0.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0377 2.3422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4100 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 0.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1899 1.9799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 0.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1899 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 M END > (435) 435 > (435) C8H19N > (435) 129.2448 > (435) 2 > (435) E > (435) 5 > (435) 2E5 > (435) Karson S. Putt > (435) C87-3 > (435) 1.11232030661099 > <_ Caspase_3 Inhibition> (435) -11.232030661099 > <_ Inhibition Thapsigargin toxicity> (435) -34.1153839364778 > <_ PARP PARG Inhibition> (435) 8.51833291263612 $$$$ Structure544 csChFnd70/04020615342D 19 19 0 0 0 0 0 0 0 0999 V2000 2.8001 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 2.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 2.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 0.1876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 0.1876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2001 1.4000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.2001 2.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2001 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6001 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3001 0.1876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7002 0.1876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4002 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7002 2.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3001 2.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8002 1.4000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 10.5002 2.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5002 0.1876 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.2862 3.2473 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 M END > (436) 436 > (436) C14H16ClN2O2+ > (436) 279.7456 > (436) 2 > (436) F > (436) 5 > (436) 2F5 > (436) Karson S. Putt > (436) C88-1 > (436) 1.12226133821895 > <_ Caspase_3 Inhibition> (436) -12.2261338218953 > <_ Inhibition Thapsigargin toxicity> (436) -34.2960919411732 > <_ PARP PARG Inhibition> (436) 0.303542032556194 $$$$ Structure545 csChFnd70/04020615342D 9 8 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6273 3.0899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 M END > (437) 437 > (437) C6H15NO2 > (437) 133.19 > (437) 2 > (437) G > (437) 5 > (437) 2G5 > (437) Karson S. Putt > (437) C88-2 > (437) 0.145008636784693 > <_ Caspase_3 Inhibition> (437) 85.4991363215307 > <_ Inhibition Thapsigargin toxicity> (437) -32.0999417498007 > <_ PARP PARG Inhibition> (437) 11.809083928775 $$$$ Structure546 csChFnd70/04020615342D 9 9 0 0 0 0 0 0 0 0999 V2000 0.0000 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 1.4000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.4249 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 5.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 2 0 0 0 0 M END > (438) 438 > (438) C8H14O > (438) 126.198 > (438) 2 > (438) H > (438) 5 > (438) 2H5 > (438) Karson S. Putt > (438) C82 > (438) 1.06104183654397 > <_ Caspase_3 Inhibition> (438) -6.10418365439729 > <_ Inhibition Thapsigargin toxicity> (438) -33.5507909376811 > <_ PARP PARG Inhibition> (438) 0.969592283539126 $$$$ Structure547 csChFnd70/04020615342D 12 12 0 0 0 0 0 0 0 0999 V2000 1.4000 2.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 0.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 2.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 3.4148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 3.4148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4899 4.4048 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.4899 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 2.2024 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3000 3.4148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3000 0.9899 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 7 1 0 0 0 0 5 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 M END > (439) 439 > (439) C7H5Br2NO2 > (439) 294.93 > (439) 2 > (439) I > (439) 5 > (439) 2I5 > (439) Karson S. Putt > (439) C82-1 > (439) 1.02659739438167 > <_ Caspase_3 Inhibition> (439) -2.65973943816709 > <_ Inhibition Thapsigargin toxicity> (439) -40.9527952740848 > <_ PARP PARG Inhibition> (439) 12.575184967129 $$$$ Structure548 csChFnd70/04020615342D 9 9 0 0 0 0 0 0 0 0999 V2000 2.8000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0124 1.9124 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.2249 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0124 3.3124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 8 7 1 0 0 0 0 7 9 1 0 0 0 0 M END > (440) 440 > (440) C8H11N > (440) 121.1816 > (440) 2 > (440) J > (440) 5 > (440) 2J5 > (440) Karson S. Putt > (440) C93 > (440) 0.725922266883835 > <_ Caspase_3 Inhibition> (440) 27.4077733116165 > <_ Inhibition Thapsigargin toxicity> (440) -28.2493608658686 > <_ PARP PARG Inhibition> (440) 0.964725931644322 $$$$ Structure549 csChFnd70/04020615342D 11 11 0 0 0 0 0 0 0 0999 V2000 4.2000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 1.2124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7000 1.2124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 10 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 10 11 3 0 0 0 0 M END > (441) 441 > (441) C9H10N2 > (441) 146.1914 > (441) 2 > (441) K > (441) 5 > (441) 2K5 > (441) Karson S. Putt > (441) C93 > (441) 1.0720858297167 > <_ Caspase_3 Inhibition> (441) -7.20858297166999 > <_ Inhibition Thapsigargin toxicity> (441) -36.9345979706572 > <_ PARP PARG Inhibition> (441) 9.57338325016752 $$$$ Structure550 csChFnd70/04020615342D 4 3 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6374 0.7000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 M END > (442) 442 > (442) C2H6BrN > (442) 123.9801 > (442) 2 > (442) L > (442) 5 > (442) 2L5 > (442) Karson S. Putt > (442) C88 > (442) 0.978999570728178 > <_ Caspase_3 Inhibition> (442) 2.10004292718218 > <_ Inhibition Thapsigargin toxicity> (442) -36.6515476018864 > <_ PARP PARG Inhibition> (442) 0.415614783317099 $$$$ Structure551 csChFnd70/04020615342D 15 14 0 0 0 0 0 0 0 0999 V2000 0.0000 2.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.1713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.4713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 1.1713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 3.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.6713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 5.3713 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7772 5.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7772 3.6090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0572 1.4000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0572 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6572 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0572 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4572 1.4000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 11 13 2 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 M END > (443) 443 > (443) C9H13ClNO4- > (443) 234.659 > (443) 2 > (443) M > (443) 5 > (443) 2M5 > (443) Karson S. Putt > (443) C93-1 > (443) 0.934330654321166 > <_ Caspase_3 Inhibition> (443) 6.56693456788342 > <_ Inhibition Thapsigargin toxicity> (443) -34.1592186824275 > <_ PARP PARG Inhibition> (443) 6.75217914009022 $$$$ Structure552 csChFnd70/04020615342D 11 8 0 0 0 0 0 0 0 0999 V2000 13.8542 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0666 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2790 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4915 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4915 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8542 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.0766 3.0899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7666 3.3124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2790 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7222 121.2264 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 121.2264 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 2 0 0 0 0 M END > (444) 444 > (444) C6H16Cl2N2O > (444) 203.1112 > (444) 2 > (444) N > (444) 5 > (444) 2N5 > (444) Karson S. Putt > (444) C92 > (444) 1.12463568378482 > <_ Caspase_3 Inhibition> (444) -12.4635683784823 > <_ Inhibition Thapsigargin toxicity> (444) -33.4107551049827 > <_ PARP PARG Inhibition> (444) 0.0649263559024346 $$$$ Structure553 csChFnd70/04020615342D 5 3 0 0 0 0 0 0 0 0999 V2000 0.0000 0.9819 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 1.6819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 0.9819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6374 1.6819 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.5651 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 M END > (445) 445 > (445) C2H7Br2N > (445) 204.892 > (445) 2 > (445) O > (445) 5 > (445) 2O5 > (445) Karson S. Putt > (445) C93 > (445) 1.15040226261166 > <_ Caspase_3 Inhibition> (445) -15.0402262611658 > <_ Inhibition Thapsigargin toxicity> (445) -35.2157758014551 > <_ PARP PARG Inhibition> (445) 2.25095973616669 $$$$ Structure554 csChFnd70/04020615342D 22 20 0 0 0 0 0 0 0 0999 V2000 0.0000 2.3305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 2.3305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7623 0.9782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1623 0.9782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6124 3.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8249 2.3305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2249 2.3305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8249 3.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8148 4.7204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0903 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4903 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1903 2.4249 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1903 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5903 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9778 3.1249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1802 3.4148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1702 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1802 4.8148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9678 5.5148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9879 2.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2778 4.3373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6402 5.6896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 21 22 1 0 0 0 0 M END > (446) 446 > (446) C20H36N2 > (446) 304.5178 > (446) 2 > (446) P > (446) 5 > (446) 2P5 > (446) Karson S. Putt > (446) C92 > (446) 1.14835654618985 > <_ Caspase_3 Inhibition> (446) -14.8356546189847 > <_ Inhibition Thapsigargin toxicity> (446) -24.5990885903157 > <_ PARP PARG Inhibition> (446) -0.112639936295676 $$$$ Structure555 csChFnd70/04020615342D 10 10 0 0 0 0 0 0 0 0999 V2000 0.1399 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1399 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3523 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5647 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5647 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3523 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3523 4.2000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 4.5623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3523 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7523 4.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 M END > (447) 447 > (447) C8H11N > (447) 121.1816 > (447) 2 > (447) A > (447) 6 > (447) 2A6 > (447) Karson S. Putt > (447) C93 > (447) 1.08994682369663 > <_ Caspase_3 Inhibition> (447) -8.99468236966252 > <_ Inhibition Thapsigargin toxicity> (447) -20.8530197432872 > <_ PARP PARG Inhibition> (447) 0.200409256556482 $$$$ Structure556 csChFnd70/04020615342D 14 12 0 0 0 0 0 0 0 0999 V2000 2.1000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0124 1.9124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2249 1.2124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4373 1.9124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6497 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8622 1.9124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0746 1.2124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3457 2.7068 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9012 2.9013 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 12 11 1 0 0 0 0 M END > (448) 448 > (448) C10H18Cl2N2 > (448) 237.1716 > (448) 2 > (448) B > (448) 6 > (448) 2B6 > (448) Karson S. Putt > (448) C92 > (448) 1.26720733007306 > <_ Caspase_3 Inhibition> (448) -26.7207330073059 > <_ Inhibition Thapsigargin toxicity> (448) -29.1278944906491 > <_ PARP PARG Inhibition> (448) 0.0348794105501276 $$$$ Structure557 csChFnd70/04020615342D 11 11 0 0 0 0 0 0 0 0999 V2000 1.2124 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 4.2000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6273 4.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9896 3.1377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 3 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 M END > (449) 449 > (449) C9H19NO > (449) 157.2552 > (449) 2 > (449) C > (449) 6 > (449) 2C6 > (449) Karson S. Putt > (449) C91 > (449) 1.01718011547207 > <_ Caspase_3 Inhibition> (449) -1.71801154720652 > <_ Inhibition Thapsigargin toxicity> (449) -29.7938369523966 > <_ PARP PARG Inhibition> (449) 2.87969274985318 $$$$ Structure558 csChFnd70/04020615342D 20 22 0 0 0 0 0 0 0 0999 V2000 0.0000 4.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 3.0899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 4.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 5.1899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 3.0899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 4.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 5.1899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2747 3.0899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4872 2.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4872 0.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6996 0.2899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9120 0.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9120 2.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6996 3.0899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9020 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2543 0.3623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 11 8 1 0 0 0 0 12 11 1 0 0 0 0 13 12 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 M END > (450) 450 > (450) C19H18O > (450) 262.3506 > (450) 2 > (450) D > (450) 6 > (450) 2D6 > (450) Karson S. Putt > (450) C63-2 > (450) 0.943400818697355 > <_ Caspase_3 Inhibition> (450) 5.65991813026451 > <_ Inhibition Thapsigargin toxicity> (450) -30.5986017010235 > <_ PARP PARG Inhibition> (450) -0.138789355975158 $$$$ Structure559 csChFnd70/04020615342D 6 6 0 0 0 0 0 0 0 0999 V2000 1.2124 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.7000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.5439 0.2674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3668 1.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5439 2.5326 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 1 2 0 0 0 0 2 6 1 0 0 0 0 M END > (451) 451 > (451) CH3N5 > (451) 85.0682 > (451) 2 > (451) E > (451) 6 > (451) 2E6 > (451) Karson S. Putt > (451) C95 > (451) 1.03679311357628 > <_ Caspase_3 Inhibition> (451) -3.67931135762842 > <_ Inhibition Thapsigargin toxicity> (451) -30.463751018643 > <_ PARP PARG Inhibition> (451) 8.50745823034316 $$$$ Structure560 csChFnd70/04020615342D 14 15 0 0 0 0 0 0 0 0999 V2000 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 5 1 0 0 0 0 8 7 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 8 1 0 0 0 0 7 14 1 0 0 0 0 M END > (452) 452 > (452) C13H13N > (452) 183.2524 > (452) 2 > (452) F > (452) 6 > (452) 2F6 > (452) Karson S. Putt > (452) C91-1 > (452) 1.15934713712667 > <_ Caspase_3 Inhibition> (452) -15.9347137126671 > <_ Inhibition Thapsigargin toxicity> (452) -32.2953961749036 > <_ PARP PARG Inhibition> (452) 0.292089440014722 $$$$ Structure561 csChFnd70/04020615342D 8 7 0 0 0 0 0 0 0 0999 V2000 0.0000 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 1.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 6 7 2 0 0 0 0 1 8 2 0 0 0 0 M END > (453) 453 > (453) C4H8N2O2 > (453) 116.1194 > (453) 2 > (453) G > (453) 6 > (453) 2G6 > (453) Karson S. Putt > (453) C92-2 > (453) 0.445570798014259 > <_ Caspase_3 Inhibition> (453) 55.4429201985741 > <_ Inhibition Thapsigargin toxicity> (453) -32.9455257668874 > <_ PARP PARG Inhibition> (453) 9.1980205988043 $$$$ Structure562 csChFnd70/04020615342D 16 16 0 0 0 0 0 0 0 0999 V2000 2.4249 4.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 3.0899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.3899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 3.0899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 4.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 5.1899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 6.5899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 5.1899 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 5.1899 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.9899 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6474 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6273 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 6.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2747 4.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 6.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 1 9 1 0 0 0 0 3 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 M END > (454) 454 > (454) C12H21N3O > (454) 223.3174 > (454) 2 > (454) H > (454) 6 > (454) 2H6 > (454) Karson S. Putt > (454) C91-1 > (454) 1.143770115698 > <_ Caspase_3 Inhibition> (454) -14.3770115698001 > <_ Inhibition Thapsigargin toxicity> (454) -33.5009987849832 > <_ PARP PARG Inhibition> (454) 1.0487560518516 $$$$ Structure563 csChFnd70/04020615342D 14 15 0 0 0 0 0 0 0 0999 V2000 3.5000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8000 1.2124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 7 1 0 0 0 0 10 13 1 0 0 0 0 3 14 1 0 0 0 0 M END > (455) 455 > (455) C12H12N2 > (455) 184.2402 > (455) 2 > (455) I > (455) 6 > (455) 2I6 > (455) Karson S. Putt > (455) C91-1 > (455) 1.05263920011666 > <_ Caspase_3 Inhibition> (455) -5.26392001166625 > <_ Inhibition Thapsigargin toxicity> (455) -30.0312874176627 > <_ PARP PARG Inhibition> (455) 12.5003163013585 $$$$ Structure564 csChFnd70/04020615342D 15 16 0 0 0 0 0 0 0 0999 V2000 0.0000 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 4.9000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.6373 6.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 4.2000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 13 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 7 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 M END > (456) 456 > (456) C11H14N2O2 > (456) 206.2438 > (456) 2 > (456) J > (456) 6 > (456) 2J6 > (456) Karson S. Putt > (456) C91-1 > (456) 0.925511069667323 > <_ Caspase_3 Inhibition> (456) 7.44889303326773 > <_ Inhibition Thapsigargin toxicity> (456) -37.2126838338045 > <_ PARP PARG Inhibition> (456) 1.18422284496342 $$$$ Structure565 csChFnd70/04020615342D 12 12 0 0 0 0 0 0 0 0999 V2000 2.8001 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 2.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 2.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 0.1876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 0.1876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0125 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2250 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4374 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6499 1.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8624 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6499 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 10 12 1 0 0 0 0 M END > (457) 457 > (457) C11H17N > (457) 163.262 > (457) 2 > (457) K > (457) 6 > (457) 2K6 > (457) Karson S. Putt > (457) C91-1 > (457) 1.01599499662128 > <_ Caspase_3 Inhibition> (457) -1.59949966212809 > <_ Inhibition Thapsigargin toxicity> (457) -33.4958871828968 > <_ PARP PARG Inhibition> (457) 9.23654869910289 $$$$ Structure566 csChFnd70/04020615342D 10 10 0 0 0 0 0 0 0 0999 V2000 0.0000 3.7422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.3422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 1.6422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.3422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 3.7422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.4422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 4.4422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4148 1.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7671 1.7146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0525 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 M END > (458) 458 > (458) C5H5N3O2 > (458) 139.1134 > (458) 2 > (458) L > (458) 6 > (458) 2L6 > (458) Karson S. Putt > (458) C91 > (458) 0.981343107311796 > <_ Caspase_3 Inhibition> (458) 1.86568926882044 > <_ Inhibition Thapsigargin toxicity> (458) -33.5732599223919 > <_ PARP PARG Inhibition> (458) 0.437666690259585 $$$$ Structure567 csChFnd70/04020615342D 7 6 0 0 0 0 0 0 0 0999 V2000 0.0000 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5124 3.3124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9124 3.3124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 1 0 0 0 0 3 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 M END > (459) 459 > (459) C4H11NO2 > (459) 105.1364 > (459) 2 > (459) M > (459) 6 > (459) 2M6 > (459) Karson S. Putt > (459) C94 > (459) 0.964149641280748 > <_ Caspase_3 Inhibition> (459) 3.58503587192522 > <_ Inhibition Thapsigargin toxicity> (459) -36.3787572114041 > <_ PARP PARG Inhibition> (459) 8.72764907228445 $$$$ Structure568 csChFnd70/04020615342D 11 10 0 0 0 0 0 0 0 0999 V2000 3.1146 4.3271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1146 2.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4461 2.4945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 3.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4461 4.7597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9022 5.0271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7623 2.5647 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6990 1.1868 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 M END > (460) 460 > (460) C4H7ClN4O2 > (460) 178.5779 > (460) 2 > (460) N > (460) 6 > (460) 2N6 > (460) Karson S. Putt > (460) C95 > (460) 1.02278940417482 > <_ Caspase_3 Inhibition> (460) -2.27894041748236 > <_ Inhibition Thapsigargin toxicity> (460) -37.1433278515385 > <_ PARP PARG Inhibition> (460) 0.434475785546827 $$$$ Structure569 csChFnd70/04020615342D 25 27 0 0 0 0 0 0 0 0999 V2000 4.6845 4.9681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3845 3.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7845 3.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4845 4.9681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7845 6.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3845 6.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2845 4.9681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5845 3.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2845 2.5432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6845 2.5432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4845 2.5432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8845 2.5432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5845 3.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8845 4.9681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4945 1.5532 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1422 1.9156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1523 0.9256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 1.2880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 2.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 2.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 0.0755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 0.0755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1945 0.3408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4996 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 2 2 0 0 0 0 3 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 4 1 0 0 0 0 15 11 1 0 0 0 0 16 15 1 0 0 0 0 17 16 1 0 0 0 0 18 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 18 1 0 0 0 0 15 24 1 0 0 0 0 M END > (461) 461 > (461) C22H26ClNO > (461) 355.9065 > (461) 2 > (461) O > (461) 6 > (461) 2O6 > (461) Karson S. Putt > (461) C95 > (461) 1.06223517112335 > <_ Caspase_3 Inhibition> (461) -6.22351711233533 > <_ Inhibition Thapsigargin toxicity> (461) -60.6825864265268 > <_ PARP PARG Inhibition> (461) 2.49904451041392 $$$$ Structure570 csChFnd70/04020615342D 22 24 0 0 0 0 0 0 0 0999 V2000 0.0000 2.6867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.5867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 1.2867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.6867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 3.3867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7563 0.8541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5792 1.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7563 3.1193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9716 2.1330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5410 3.4120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7181 4.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3258 4.3983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0704 4.9070 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.7081 6.2593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4704 4.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1704 3.6945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5328 2.3422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5428 1.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8851 1.9799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9052 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2474 0.6276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 5 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 9 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 M END > (462) 462 > (462) C19H23NO2 > (462) 297.3962 > (462) 2 > (462) P > (462) 6 > (462) 2P6 > (462) Karson S. Putt > (462) C95 > (462) 1.06650529606405 > <_ Caspase_3 Inhibition> (462) -6.65052960640507 > <_ Inhibition Thapsigargin toxicity> (462) -32.7037727300809 > <_ PARP PARG Inhibition> (462) 0.186776252022765 $$$$ Structure571 csChFnd70/04020615342D 20 22 0 0 0 0 0 0 0 0999 V2000 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7564 0.2674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5793 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7564 2.5326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9716 1.5463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5410 2.8253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7181 3.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3258 3.8116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0704 4.3203 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.7081 5.6726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4704 4.3203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1704 3.1078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5328 1.7555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5428 0.7656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8851 1.3932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 5 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 9 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 M END > (463) 463 > (463) C17H19NO2 > (463) 269.3426 > (463) 2 > (463) A > (463) 7 > (463) 2A7 > (463) Karson S. Putt > (463) Set No. 7 > (463) 1.16954080238913 > <_ Caspase_3 Inhibition> (463) -16.9540802389132 > <_ Inhibition Thapsigargin toxicity> (463) -50.915859352246 > <_ PARP PARG Inhibition> (463) 0.245528593989979 $$$$ Structure572 csChFnd70/04020615342D 20 22 0 0 0 0 0 0 0 0999 V2000 4.1046 3.8677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7046 3.8677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2720 2.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4046 1.7133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5372 2.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7146 4.8577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3623 4.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.1430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9899 2.1531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9066 2.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8434 3.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4108 4.6170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0414 4.9081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8966 1.2552 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.2489 1.6176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2388 0.6276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5911 0.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5811 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9535 2.3422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1966 0.0428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 1 2 0 0 0 0 2 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 3 2 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 1 1 0 0 0 0 14 10 1 0 0 0 0 15 14 1 0 0 0 0 16 15 1 0 0 0 0 17 16 1 0 0 0 0 18 17 1 0 0 0 0 17 19 1 0 0 0 0 14 20 1 0 0 0 0 M END > (464) 464 > (464) C18H20O2 > (464) 268.3548 > (464) 2 > (464) B > (464) 7 > (464) 2B7 > (464) Karson S. Putt > (464) Set No. 7 > (464) 1.21322383136395 > <_ Caspase_3 Inhibition> (464) -21.3223831363955 > <_ Inhibition Thapsigargin toxicity> (464) -43.5699355423299 > <_ PARP PARG Inhibition> (464) 0.139548195779759 $$$$ Structure573 csChFnd70/04020615342D 22 24 0 0 0 0 0 0 0 0999 V2000 4.1046 2.1544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7046 2.1544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2720 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4046 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5372 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7146 3.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3623 2.7820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9899 0.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9066 0.5318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8434 1.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4108 2.9037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0414 3.1948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4007 3.8937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7530 3.5313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7430 4.5213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0953 4.1589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0852 5.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4375 4.7865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0384 5.2460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4576 2.8066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8099 2.4443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 1 2 0 0 0 0 2 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 3 2 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 1 1 0 0 0 0 14 12 1 0 0 0 0 15 14 1 0 0 0 0 16 15 1 0 0 0 0 17 16 1 0 0 0 0 18 17 1 0 0 0 0 19 18 1 0 0 0 0 14 20 2 0 0 0 0 17 21 1 0 0 0 0 21 22 1 0 0 0 0 M END > (465) 465 > (465) C19H21NO2 > (465) 295.3804 > (465) 2 > (465) C > (465) 7 > (465) 2C7 > (465) Karson S. Putt > (465) Set No. 7 > (465) 1.06595484224774 > <_ Caspase_3 Inhibition> (465) -6.59548422477385 > <_ Inhibition Thapsigargin toxicity> (465) -45.7956153486333 > <_ PARP PARG Inhibition> (465) 4.27881024705164 $$$$ Structure574 csChFnd70/04020615342D 21 23 0 0 0 0 0 0 0 0999 V2000 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 4.9000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.6373 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 4.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5497 6.1124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9497 6.1124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6497 7.3249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0497 7.3249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6497 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0497 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 10 1 0 0 0 0 14 15 2 0 0 0 0 16 13 1 0 0 0 0 17 16 1 0 0 0 0 18 17 1 0 0 0 0 19 18 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 M END > (466) 466 > (466) C19H23NO > (466) 281.3968 > (466) 2 > (466) D > (466) 7 > (466) 2D7 > (466) Karson S. Putt > (466) Set No. 7 > (466) 0.957745480835783 > <_ Caspase_3 Inhibition> (466) 4.22545191642167 > <_ Inhibition Thapsigargin toxicity> (466) -61.2228349607105 > <_ PARP PARG Inhibition> (466) 0.587936970276973 $$$$ Structure575 csChFnd70/04020615342D 22 25 0 0 0 0 0 0 0 0999 V2000 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 4.9000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.6373 4.2000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.4249 4.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 7.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 8.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 9.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 8.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 10 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 17 1 0 0 0 0 M END > (467) 467 > (467) C20H25NO > (467) 295.4236 > (467) 2 > (467) E > (467) 7 > (467) 2E7 > (467) Karson S. Putt > (467) Set No. 7 > (467) 1.08042274031519 > <_ Caspase_3 Inhibition> (467) -8.04227403151943 > <_ Inhibition Thapsigargin toxicity> (467) -36.782022164495 > <_ PARP PARG Inhibition> (467) 8.24312728776254 $$$$ Structure576 csChFnd70/04020615342D 18 19 0 0 0 0 0 0 0 0999 V2000 0.0000 7.7002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 5.6001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 6.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 7.7002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 8.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6374 5.6001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8498 6.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8498 7.7002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6374 8.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6374 4.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8498 3.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8498 2.1000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0623 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 3.5001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6374 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2748 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0623 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 11 7 1 0 0 0 0 12 11 1 0 0 0 0 13 12 1 0 0 0 0 14 13 1 0 0 0 0 11 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 M END > (468) 468 > (468) C15H14O3 > (468) 242.2738 > (468) 2 > (468) F > (468) 7 > (468) 2F7 > (468) Karson S. Putt > (468) Set No. 7 > (468) 1.02006794407554 > <_ Caspase_3 Inhibition> (468) -2.00679440755352 > <_ Inhibition Thapsigargin toxicity> (468) -28.2664976037986 > <_ PARP PARG Inhibition> (468) 0.94565605403646 $$$$ Structure577 csChFnd70/04020615342D 23 26 0 0 0 0 0 0 0 0999 V2000 4.1046 2.1544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7046 2.1544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2720 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4046 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5372 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7146 3.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3623 2.7820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9899 0.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9066 0.5318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8434 1.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4108 2.9037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0414 3.1948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4007 3.8937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7530 3.5313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7430 4.5213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0953 4.1589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0384 5.2460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4576 2.8066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8099 2.4443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7999 3.4342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4375 4.7865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0852 5.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 1 2 0 0 0 0 2 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 3 2 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 1 1 0 0 0 0 14 12 1 0 0 0 0 15 14 1 0 0 0 0 16 15 1 0 0 0 0 17 16 1 0 0 0 0 14 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 17 1 0 0 0 0 M END > (469) 469 > (469) C20H21NO2 > (469) 307.3914 > (469) 2 > (469) G > (469) 7 > (469) 2G7 > (469) Karson S. Putt > (469) Set No. 7 > (469) 0.97459594019771 > <_ Caspase_3 Inhibition> (469) 2.54040598022904 > <_ Inhibition Thapsigargin toxicity> (469) -57.2499801419775 > <_ PARP PARG Inhibition> (469) 12.3243743641448 $$$$ Structure578 csChFnd70/04020615342D 15 16 0 0 0 0 0 0 0 0999 V2000 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 11 9 1 0 0 0 0 12 11 1 0 0 0 0 13 12 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 M END > (470) 470 > (470) C13H12O2 > (470) 200.2366 > (470) 2 > (470) H > (470) 7 > (470) 2H7 > (470) Karson S. Putt > (470) Set No. 7 > (470) 0.971367158857273 > <_ Caspase_3 Inhibition> (470) 2.86328411427272 > <_ Inhibition Thapsigargin toxicity> (470) -29.0750500863456 > <_ PARP PARG Inhibition> (470) 1.44867685030795 $$$$ Structure579 csChFnd70/04020615342D 19 21 0 0 0 0 0 0 0 0999 V2000 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 4.9000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.6373 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 4.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5497 6.1124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9497 6.1124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6497 7.3249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6497 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 10 1 0 0 0 0 14 15 2 0 0 0 0 16 13 1 0 0 0 0 17 16 1 0 0 0 0 18 17 1 0 0 0 0 17 19 1 0 0 0 0 M END > (471) 471 > (471) C17H19NO > (471) 253.3432 > (471) 2 > (471) I > (471) 7 > (471) 2I7 > (471) Karson S. Putt > (471) Set No. 7 > (471) 0.939451107172127 > <_ Caspase_3 Inhibition> (471) 6.0548892827873 > <_ Inhibition Thapsigargin toxicity> (471) -81.0006163341796 > <_ PARP PARG Inhibition> (471) 12.2946479419317 $$$$ Structure580 csChFnd70/04020615342D 19 21 0 0 0 0 0 0 0 0999 V2000 2.1000 3.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 2.4249 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.9000 3.6373 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2000 4.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 4.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 3.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 2.4249 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3000 3.6373 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.0000 4.8497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1000 1.2124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 2 2 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 4 1 0 0 0 0 14 15 1 0 0 0 0 16 13 1 0 0 0 0 17 16 1 0 0 0 0 18 17 1 0 0 0 0 17 19 1 0 0 0 0 M END > (472) 472 > (472) C17H23NO > (472) 257.3748 > (472) 2 > (472) J > (472) 7 > (472) 2J7 > (472) Karson S. Putt > (472) Set No. 7 > (472) 0.950527963259262 > <_ Caspase_3 Inhibition> (472) 4.9472036740738 > <_ Inhibition Thapsigargin toxicity> (472) -45.7577380094318 > <_ PARP PARG Inhibition> (472) 1.47023545582549 $$$$ Structure581 csChFnd70/04020615342D 15 17 0 0 0 0 0 0 0 0999 V2000 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 10 1 0 0 0 0 11 15 2 0 0 0 0 M END > (473) 473 > (473) C14H12O > (473) 196.2482 > (473) 2 > (473) K > (473) 7 > (473) 2K7 > (473) Karson S. Putt > (473) Set No. 7 > (473) 0.892828901290077 > <_ Caspase_3 Inhibition> (473) 10.7171098709923 > <_ Inhibition Thapsigargin toxicity> (473) -39.2194473291695 > <_ PARP PARG Inhibition> (473) 11.8273172033515 $$$$ Structure582 csChFnd70/04020615342D 21 23 0 0 0 0 0 0 0 0999 V2000 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 4.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 7.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 10 1 0 0 0 0 15 13 1 0 0 0 0 16 15 1 0 0 0 0 17 16 1 0 0 0 0 18 17 1 0 0 0 0 19 18 1 0 0 0 0 15 20 2 0 0 0 0 18 21 1 0 0 0 0 M END > (474) 474 > (474) C19H19NO > (474) 277.3652 > (474) 2 > (474) L > (474) 7 > (474) 2L7 > (474) Karson S. Putt > (474) Set No. 7 > (474) 1.03147342930674 > <_ Caspase_3 Inhibition> (474) -3.14734293067358 > <_ Inhibition Thapsigargin toxicity> (474) -58.259208974061 > <_ PARP PARG Inhibition> (474) 0.757228242175424 $$$$ Structure583 csChFnd70/04020615342D 19 21 0 0 0 0 0 0 0 0999 V2000 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 7.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 4.9000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 10 1 0 0 0 0 15 13 1 0 0 0 0 16 15 1 0 0 0 0 17 16 1 0 0 0 0 15 18 2 0 0 0 0 17 19 1 0 0 0 0 M END > (475) 475 > (475) C17H13BrO > (475) 313.1931 > (475) 2 > (475) M > (475) 7 > (475) 2M7 > (475) Karson S. Putt > (475) Set No. 7 > (475) 1.18097915053474 > <_ Caspase_3 Inhibition> (475) -18.0979150534742 > <_ Inhibition Thapsigargin toxicity> (475) -60.4087295866883 > <_ PARP PARG Inhibition> (475) 4.68136819394369 $$$$ Structure584 csChFnd70/04020615342D 19 21 0 0 0 0 0 0 0 0999 V2000 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 2.1000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0622 2.8000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0622 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 0.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6746 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8870 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6646 1.1101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 6 1 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 8 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 M END > (476) 476 > (476) C17H21NO > (476) 255.359 > (476) 2 > (476) N > (476) 7 > (476) 2N7 > (476) Karson S. Putt > (476) Set No. 7 > (476) 0.99348800811714 > <_ Caspase_3 Inhibition> (476) 0.651199188286035 > <_ Inhibition Thapsigargin toxicity> (476) -35.446312732964 > <_ PARP PARG Inhibition> (476) 0.680930955116053 $$$$ Structure585 csChFnd70/04020615342D 10 11 0 0 0 0 0 0 0 0999 V2000 0.0000 0.9890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3520 1.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7042 0.9890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4061 2.2002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7020 2.2002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0540 2.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3545 3.7747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0022 4.1370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5670 4.4747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9897 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 2 10 1 0 0 0 0 M END > (477) 477 > (477) C10H18 > (477) 138.2522 > (477) 2 > (477) O > (477) 7 > (477) 2O7 > (477) Karson S. Putt > (477) Set No. 7 > (477) 0.886570570027789 > <_ Caspase_3 Inhibition> (477) 11.3429429972211 > <_ Inhibition Thapsigargin toxicity> (477) -21.5427550579119 > <_ PARP PARG Inhibition> (477) 2.34363218669167 $$$$ Structure586 csChFnd70/04020615342D 18 19 0 0 0 0 0 0 0 0999 V2000 2.1000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 3.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 3.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 1.2124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1000 2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 3.6373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 2.4249 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0000 1.2124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.6373 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 4 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 7 15 2 0 0 0 0 1 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 M END > (478) 478 > (478) C13H10N2O3 > (478) 242.2336 > (478) 2 > (478) P > (478) 7 > (478) 2P7 > (478) Karson S. Putt > (478) Set No. 11 > (478) 0.98690104771079 > <_ Caspase_3 Inhibition> (478) 1.30989522892097 > <_ Inhibition Thapsigargin toxicity> (478) -32.0199580480888 > <_ PARP PARG Inhibition> (478) 0.356503051305409 $$$$ Structure587 csChFnd70/04020615342D 18 19 0 0 0 0 0 0 0 0999 V2000 2.1000 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8001 0.1876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2001 0.1876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9001 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2001 2.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8001 2.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3001 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7002 1.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3001 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1002 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8002 0.1876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2002 0.1876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9003 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2002 2.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8002 2.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 1.4000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0000 0.1876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.6125 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 16 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 M END > (479) 479 > (479) C13H11N3O2 > (479) 241.2488 > (479) 2 > (479) A > (479) 8 > (479) 2A8 > (479) Karson S. Putt > (479) Set No. 11 > (479) 1.11737297970099 > <_ Caspase_3 Inhibition> (479) -11.7372979700987 > <_ Inhibition Thapsigargin toxicity> (479) -20.1387193193552 > <_ PARP PARG Inhibition> (479) 0.550632437005493 $$$$ Structure588 csChFnd70/04020615342D 24 26 0 0 0 0 0 0 0 0999 V2000 2.1000 4.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 3.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 3.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9000 4.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 5.9446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 5.9446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3000 4.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7000 4.7322 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3000 3.3322 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1000 4.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8000 3.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2000 3.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9000 4.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2000 5.9446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8000 5.9446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2900 2.3422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9276 0.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9176 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2698 0.3623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6322 1.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6422 2.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 4.7322 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0000 3.5198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.9446 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 22 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 9 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 16 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 M END > (480) 480 > (480) C19H15N3O2 > (480) 317.3464 > (480) 2 > (480) B > (480) 8 > (480) 2B8 > (480) Karson S. Putt > (480) Set No. 11 > (480) 1.19477746672116 > <_ Caspase_3 Inhibition> (480) -19.4777466721162 > <_ Inhibition Thapsigargin toxicity> (480) -40.6165327598532 > <_ PARP PARG Inhibition> (480) -0.0500128761115746 $$$$ Structure589 csChFnd70/04020615342D 18 19 0 0 0 0 0 0 0 0999 V2000 2.1000 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8001 0.1876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2001 0.1876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9001 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2001 2.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8001 2.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3001 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7002 1.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3001 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1002 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8002 0.1876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2002 0.1876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9003 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2002 2.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8002 2.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 1.4000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0000 0.1876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.6125 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 16 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 M END > (481) 481 > (481) C13H10N2O3 > (481) 242.2336 > (481) 2 > (481) C > (481) 8 > (481) 2C8 > (481) Karson S. Putt > (481) Set No. 11 > (481) 1.04933236935451 > <_ Caspase_3 Inhibition> (481) -4.933236935451 > <_ Inhibition Thapsigargin toxicity> (481) -24.8384513095998 > <_ PARP PARG Inhibition> (481) 3.33806146748097 $$$$ Structure590 csChFnd70/04020615342D 19 20 0 0 0 0 0 0 0 0999 V2000 2.6575 3.2699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4302 2.5965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3997 1.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5965 0.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8239 1.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8544 2.5437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0208 0.4178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6880 4.6696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2461 3.8877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1984 2.1520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4258 2.8254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7698 2.4336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4432 1.2064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8429 1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5692 2.3727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8957 3.6001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4961 3.6305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6734 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 5 7 2 0 0 0 0 1 8 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 12 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 M END > (482) 482 > (482) C17H22O2 > (482) 258.3596 > (482) 2 > (482) D > (482) 8 > (482) 2D8 > (482) Karson S. Putt > (482) Set No. 11 > (482) 0.952793450421157 > <_ Caspase_3 Inhibition> (482) 4.72065495788427 > <_ Inhibition Thapsigargin toxicity> (482) -34.6177919055758 > <_ PARP PARG Inhibition> (482) 0.743558015300155 $$$$ Structure591 csChFnd70/04020615342D 12 12 0 0 0 0 0 0 0 0999 V2000 2.6576 3.2699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4302 2.5966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3997 1.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5966 0.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8239 1.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8544 2.5438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0208 0.4178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6880 4.6696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2461 3.8877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1984 2.1520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6734 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 5 7 2 0 0 0 0 1 8 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 M END > (483) 483 > (483) C10H16O2 > (483) 168.2352 > (483) 2 > (483) E > (483) 8 > (483) 2E8 > (483) Karson S. Putt >