smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H](CC(=O)NNC(=O)c1csc(N2CCOCC2)n1)NC(=O)[O-] ZINC000824671892 603226494 /nfs/dbraw/zinc/22/64/94/603226494.db2.gz NNTMZMJRXPMKCF-MRVPVSSYSA-N -1 2 357.392 -0.213 20 50 FBGDLM C[C@@H](CC(=O)NNC(=O)c1csc(N2CCOCC2)n1)NC(=O)[O-] ZINC000824671893 603226475 /nfs/dbraw/zinc/22/64/75/603226475.db2.gz NNTMZMJRXPMKCF-QMMMGPOBSA-N -1 2 357.392 -0.213 20 50 FBGDLM C[C@H](CN(C)C(=O)[O-])C(=O)NNC(=O)c1csc(N2CCOCC2)n1 ZINC000824867838 604059883 /nfs/dbraw/zinc/05/98/83/604059883.db2.gz FZAKUQJRKFYFCM-SECBINFHSA-N -1 2 371.419 -0.013 20 50 FBGDLM C[C@@H](CN(C)C(=O)[O-])C(=O)NNC(=O)c1csc(N2CCOCC2)n1 ZINC000824867839 604060061 /nfs/dbraw/zinc/06/00/61/604060061.db2.gz FZAKUQJRKFYFCM-VIFPVBQESA-N -1 2 371.419 -0.013 20 50 FBGDLM Cc1ccc(C(=O)NNC(=O)NCC(=O)N2CCN(C(=O)[O-])CC2)o1 ZINC000830225341 603747851 /nfs/dbraw/zinc/74/78/51/603747851.db2.gz KXMRWMAWZJGQPY-UHFFFAOYSA-N -1 2 353.335 -0.646 20 50 FBGDLM Cc1oc(-c2cnn(C)c2)nc1C(=O)NNC(=O)NCCNC(=O)[O-] ZINC000830942766 603796114 /nfs/dbraw/zinc/79/61/14/603796114.db2.gz PCQVRUJBZMPMJQ-UHFFFAOYSA-N -1 2 351.323 -0.405 20 50 FBGDLM O=C([O-])N1CC(CC(=O)NNC(=O)c2csc(N3CCOCC3)n2)C1 ZINC000831366136 603556865 /nfs/dbraw/zinc/55/68/65/603556865.db2.gz BYBKMUQIIALWEL-UHFFFAOYSA-N -1 2 369.403 -0.259 20 50 FBGDLM O=C([O-])N1C[C@H](O)C[C@@H]1C(=O)NNC(=O)C(F)(F)Oc1ccccc1 ZINC000831736377 603836927 /nfs/dbraw/zinc/83/69/27/603836927.db2.gz KLMHQXZNWXDLSS-PSASIEDQSA-N -1 2 359.285 -0.081 20 50 FBGDLM O=C([O-])N1C[C@H](O)C[C@H]1C(=O)NNC(=O)C(F)(F)Oc1ccccc1 ZINC000831736378 603837015 /nfs/dbraw/zinc/83/70/15/603837015.db2.gz KLMHQXZNWXDLSS-SCZZXKLOSA-N -1 2 359.285 -0.081 20 50 FBGDLM O=C([O-])N1C[C@@H](O)C[C@@H]1C(=O)NNC(=O)C(F)(F)Oc1ccccc1 ZINC000831736379 603836880 /nfs/dbraw/zinc/83/68/80/603836880.db2.gz KLMHQXZNWXDLSS-WCBMZHEXSA-N -1 2 359.285 -0.081 20 50 FBGDLM O=C([O-])N1C[C@@H](O)C[C@H]1C(=O)NNC(=O)C(F)(F)Oc1ccccc1 ZINC000831736380 603836844 /nfs/dbraw/zinc/83/68/44/603836844.db2.gz KLMHQXZNWXDLSS-WPRPVWTQSA-N -1 2 359.285 -0.081 20 50 FBGDLM O=C([O-])N1CC(NC(=O)NNC(=O)c2csc(N3CCOCC3)n2)C1 ZINC000831742863 604621794 /nfs/dbraw/zinc/62/17/94/604621794.db2.gz SYCKUPUMSFCFRD-UHFFFAOYSA-N -1 2 370.391 -0.714 20 50 FBGDLM O=C([O-])NC1(C(=O)NNC(=O)c2csc(N3CCOCC3)n2)CC1 ZINC000832175627 604421502 /nfs/dbraw/zinc/42/15/02/604421502.db2.gz INFXUZOINCXOOP-UHFFFAOYSA-N -1 2 355.376 -0.459 20 50 FBGDLM O=C([O-])NCc1ccc(C(=O)NNC(=O)CNC(=O)c2cccnc2)o1 ZINC000832702338 604515579 /nfs/dbraw/zinc/51/55/79/604515579.db2.gz PBUATDFEJYNTJE-UHFFFAOYSA-N -1 2 361.314 -0.367 20 50 FBGDLM O=C([O-])NCc1ccc(C(=O)NNC(=O)CNC(=O)c2ccco2)o1 ZINC000832702823 602808161 /nfs/dbraw/zinc/80/81/61/602808161.db2.gz XRTXBJWVZXTFNE-UHFFFAOYSA-N -1 2 350.287 -0.169 20 50 FBGDLM CCOC(=O)c1cnc(NNC(=O)[C@@H]2COCCN2C(=O)[O-])nc1C ZINC000833861172 605440772 /nfs/dbraw/zinc/44/07/72/605440772.db2.gz MACGSQIIDKYSHF-JTQLQIEISA-N -1 2 353.335 -0.216 20 50 FBGDLM CCOC(=O)c1cnc(NNC(=O)[C@H]2COCCN2C(=O)[O-])nc1C ZINC000833861173 605440878 /nfs/dbraw/zinc/44/08/78/605440878.db2.gz MACGSQIIDKYSHF-SNVBAGLBSA-N -1 2 353.335 -0.216 20 50 FBGDLM CCOC(=O)c1cnc(NNC(=O)[C@H]2C[C@@H](O)CN2C(=O)[O-])nc1C ZINC000833861439 605442241 /nfs/dbraw/zinc/44/22/41/605442241.db2.gz QIJPWMRJPBZXJK-PSASIEDQSA-N -1 2 353.335 -0.482 20 50 FBGDLM CCOC(=O)c1cnc(NNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[O-])nc1C ZINC000833861440 605442282 /nfs/dbraw/zinc/44/22/82/605442282.db2.gz QIJPWMRJPBZXJK-SCZZXKLOSA-N -1 2 353.335 -0.482 20 50 FBGDLM CCOC(=O)c1cnc(NNC(=O)[C@H]2C[C@H](O)CN2C(=O)[O-])nc1C ZINC000833861441 605442185 /nfs/dbraw/zinc/44/21/85/605442185.db2.gz QIJPWMRJPBZXJK-WCBMZHEXSA-N -1 2 353.335 -0.482 20 50 FBGDLM CCOC(=O)c1cnc(NNC(=O)[C@@H]2C[C@H](O)CN2C(=O)[O-])nc1C ZINC000833861442 605442129 /nfs/dbraw/zinc/44/21/29/605442129.db2.gz QIJPWMRJPBZXJK-WPRPVWTQSA-N -1 2 353.335 -0.482 20 50 FBGDLM Cc1oc(C)c(S(N)(=O)=O)c1C(=O)NNC(=O)CCCNC(=O)[O-] ZINC000833935628 605976961 /nfs/dbraw/zinc/97/69/61/605976961.db2.gz SQECQSMTFYPMNK-UHFFFAOYSA-N -1 2 362.364 -0.647 20 50 FBGDLM NC(=O)C[C@@H](NC(=O)[O-])C(=O)NNC(=O)c1cc(-c2ccccc2)on1 ZINC000833981854 605395280 /nfs/dbraw/zinc/39/52/80/605395280.db2.gz HWGZXRFUFXBBJY-SECBINFHSA-N -1 2 361.314 -0.386 20 50 FBGDLM NC(=O)C[C@H](NC(=O)[O-])C(=O)NNC(=O)c1cc(-c2ccccc2)on1 ZINC000833981855 605394805 /nfs/dbraw/zinc/39/48/05/605394805.db2.gz HWGZXRFUFXBBJY-VIFPVBQESA-N -1 2 361.314 -0.386 20 50 FBGDLM NC(=O)C[C@@H](NC(=O)[O-])C(=O)NNC(=O)C(F)(F)Oc1ccccc1 ZINC000833982232 605760073 /nfs/dbraw/zinc/76/00/73/605760073.db2.gz JBXDLYNZMSPUMU-MRVPVSSYSA-N -1 2 360.273 -0.683 20 50 FBGDLM NC(=O)C[C@H](NC(=O)[O-])C(=O)NNC(=O)C(F)(F)Oc1ccccc1 ZINC000833982235 605759928 /nfs/dbraw/zinc/75/99/28/605759928.db2.gz JBXDLYNZMSPUMU-QMMMGPOBSA-N -1 2 360.273 -0.683 20 50 FBGDLM O=C([O-])N(CC(=O)NNC(=O)c1csc(N2CCOCC2)n1)C1CC1 ZINC000834001272 605979350 /nfs/dbraw/zinc/97/93/50/605979350.db2.gz KJWUAMYEELDCTC-UHFFFAOYSA-N -1 2 369.403 -0.117 20 50 FBGDLM O=C([O-])N1CC(C(=O)NNC(=O)c2csc(N3CCOCC3)n2)C1 ZINC000834044615 605513365 /nfs/dbraw/zinc/51/33/65/605513365.db2.gz GSYNFLOKRMTBMU-UHFFFAOYSA-N -1 2 355.376 -0.650 20 50 FBGDLM O=C([O-])NCC(=O)NCC(=O)NNC(=O)C(F)(F)Oc1ccccc1 ZINC000834198558 605386079 /nfs/dbraw/zinc/38/60/79/605386079.db2.gz KZOIHOOMDQBNGU-UHFFFAOYSA-N -1 2 360.273 -0.811 20 50 FBGDLM O=C([O-])NCC(=O)NCC(=O)NNC(=O)c1cc(-c2ccccc2)on1 ZINC000834198773 605336759 /nfs/dbraw/zinc/33/67/59/605336759.db2.gz NMBLZRMUVQPUOU-UHFFFAOYSA-N -1 2 361.314 -0.514 20 50 FBGDLM O=C([O-])NCC(=O)NNC(=O)c1cnn2cc(Br)cnc12 ZINC000834203156 605457923 /nfs/dbraw/zinc/45/79/23/605457923.db2.gz MEVBLAOISPLHKM-UHFFFAOYSA-N -1 2 357.124 -0.480 20 50 FBGDLM O=C([O-])NCC(=O)NNC(=O)NNC(=O)C(F)(F)Oc1ccccc1 ZINC000834204601 605527399 /nfs/dbraw/zinc/52/73/99/605527399.db2.gz IXOSIDUFPULNAK-UHFFFAOYSA-N -1 2 361.261 -0.713 20 50 FBGDLM O=C([O-])NCCCC(=O)NNC(=O)c1cnn2c1[nH]c(=O)c1ccccc12 ZINC000834230899 605975570 /nfs/dbraw/zinc/97/55/70/605975570.db2.gz DLZYWLQGEUVWEI-UHFFFAOYSA-N -1 2 372.341 -0.015 20 50 FBGDLM