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 1