smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(C[C@H]1C(=O)NCC[N@@H+]1Cc1ccc2ccccc2c1)NCCN1CCOCC1 ZINC000011873101 559264804 /nfs/dbraw/zinc/26/48/04/559264804.db2.gz BREMGJRGSJBOFC-NRFANRHFSA-N 1 2 410.518 0.979 10 0 HCAELO O=C(C[C@H]1C(=O)NCC[N@H+]1Cc1ccc2ccccc2c1)NCCN1CCOCC1 ZINC000011873101 559264802 /nfs/dbraw/zinc/26/48/02/559264802.db2.gz BREMGJRGSJBOFC-NRFANRHFSA-N 1 2 410.518 0.979 10 0 HCAELO O=C(C[C@@H]1C(=O)NCC[N@@H+]1Cc1ccc2ccccc2c1)NCCN1CCOCC1 ZINC000011873102 559264785 /nfs/dbraw/zinc/26/47/85/559264785.db2.gz BREMGJRGSJBOFC-OAQYLSRUSA-N 1 2 410.518 0.979 10 0 HCAELO O=C(C[C@@H]1C(=O)NCC[N@H+]1Cc1ccc2ccccc2c1)NCCN1CCOCC1 ZINC000011873102 559264783 /nfs/dbraw/zinc/26/47/83/559264783.db2.gz BREMGJRGSJBOFC-OAQYLSRUSA-N 1 2 410.518 0.979 10 0 HCAELO Cc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)NCC(C)(C)[NH+]2CCOCC2)cc1 ZINC000012300026 568463146 /nfs/dbraw/zinc/46/31/46/568463146.db2.gz WHZNYSTWQUZODD-IBGZPJMESA-N 1 2 402.539 0.913 10 0 HCAELO Cc1ccc(CN2CCNC(=O)[C@H]2CC(=O)NCC(C)(C)[NH+]2CCOCC2)cc1 ZINC000012300027 568463224 /nfs/dbraw/zinc/46/32/24/568463224.db2.gz WHZNYSTWQUZODD-LJQANCHMSA-N 1 2 402.539 0.913 10 0 HCAELO CCN(CC)C(=O)CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NS(=O)(=O)c3ccccc3)C[N@H+]21 ZINC000012530593 291174338 /nfs/dbraw/zinc/17/43/38/291174338.db2.gz MHYSJYLWLFCGEA-JZXOWHBKSA-N 1 2 422.551 0.555 10 0 biogenic HCAELO CCN(CC)C(=O)CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NS(=O)(=O)c3ccccc3)C[N@@H+]21 ZINC000012530593 291174335 /nfs/dbraw/zinc/17/43/35/291174335.db2.gz MHYSJYLWLFCGEA-JZXOWHBKSA-N 1 2 422.551 0.555 10 0 biogenic HCAELO CN1C(=O)[C@H]2C[N@H+](Cc3cnn(-c4cccc(Cl)c4)c3)CCN2C(=O)[C@@H]1CO ZINC000014534605 558657566 /nfs/dbraw/zinc/65/75/66/558657566.db2.gz PACWMJDWRDZBLB-SJORKVTESA-N 1 2 403.870 0.371 10 0 HCAELO CN1C(=O)[C@H]2C[N@@H+](Cc3cnn(-c4cccc(Cl)c4)c3)CCN2C(=O)[C@@H]1CO ZINC000014534605 558657564 /nfs/dbraw/zinc/65/75/64/558657564.db2.gz PACWMJDWRDZBLB-SJORKVTESA-N 1 2 403.870 0.371 10 0 HCAELO COc1ccc(C[N@H+]2CCNC(=O)[C@@H]2CC(=O)NCc2nnc3n2CCC3)cc1C ZINC000015063394 568748956 /nfs/dbraw/zinc/74/89/56/568748956.db2.gz SLWVLIJNWXSGSP-INIZCTEOSA-N 1 2 412.494 0.548 10 0 HCAELO COc1ccc(C[N@@H+]2CCNC(=O)[C@@H]2CC(=O)NCc2nnc3n2CCC3)cc1C ZINC000015063394 568748955 /nfs/dbraw/zinc/74/89/55/568748955.db2.gz SLWVLIJNWXSGSP-INIZCTEOSA-N 1 2 412.494 0.548 10 0 HCAELO COc1ccc(C[N@H+]2CCNC(=O)[C@H]2CC(=O)NCc2nnc3n2CCC3)cc1C ZINC000015063395 568748970 /nfs/dbraw/zinc/74/89/70/568748970.db2.gz SLWVLIJNWXSGSP-MRXNPFEDSA-N 1 2 412.494 0.548 10 0 HCAELO COc1ccc(C[N@@H+]2CCNC(=O)[C@H]2CC(=O)NCc2nnc3n2CCC3)cc1C ZINC000015063395 568748969 /nfs/dbraw/zinc/74/89/69/568748969.db2.gz SLWVLIJNWXSGSP-MRXNPFEDSA-N 1 2 412.494 0.548 10 0 HCAELO CCc1nn(CC(=O)NCC[NH+]2CCOCC2)c(=O)c2cc3c(cccc3OC)n21 ZINC000020384617 568603128 /nfs/dbraw/zinc/60/31/28/568603128.db2.gz ZRCRZNIPDOANFE-UHFFFAOYSA-N 1 2 413.478 0.669 10 0 HCAELO CC(C)Oc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2[NH2+]CCN(C)C)cc1 ZINC000032536429 519781403 /nfs/dbraw/zinc/78/14/03/519781403.db2.gz QKHDCQVXTFQNEU-IRXDYDNUSA-N 1 2 404.554 0.564 10 0 HCAELO CCOC[C@H](O)C[N@@H+](CCOC)Cc1nc(=O)c2c(C)c(C(=O)OC)sc2[nH]1 ZINC000036206916 569109550 /nfs/dbraw/zinc/10/95/50/569109550.db2.gz GJRGICGTRYLWRN-GFCCVEGCSA-N 1 2 413.496 0.925 10 0 HCAELO CCOC[C@H](O)C[N@H+](CCOC)Cc1nc(=O)c2c(C)c(C(=O)OC)sc2[nH]1 ZINC000036206916 569109548 /nfs/dbraw/zinc/10/95/48/569109548.db2.gz GJRGICGTRYLWRN-GFCCVEGCSA-N 1 2 413.496 0.925 10 0 HCAELO CCOC[C@@H](O)C[N@@H+](CCOC)Cc1nc(=O)c2c(C)c(C(=O)OC)sc2[nH]1 ZINC000036206917 569109752 /nfs/dbraw/zinc/10/97/52/569109752.db2.gz GJRGICGTRYLWRN-LBPRGKRZSA-N 1 2 413.496 0.925 10 0 HCAELO CCOC[C@@H](O)C[N@H+](CCOC)Cc1nc(=O)c2c(C)c(C(=O)OC)sc2[nH]1 ZINC000036206917 569109751 /nfs/dbraw/zinc/10/97/51/569109751.db2.gz GJRGICGTRYLWRN-LBPRGKRZSA-N 1 2 413.496 0.925 10 0 HCAELO CCOC(=O)c1sc2[nH]c(C[N@@H+](CCOC)C[C@H](O)COC)nc(=O)c2c1C ZINC000036207188 569109763 /nfs/dbraw/zinc/10/97/63/569109763.db2.gz ZXYKEKYIXSYIHE-LBPRGKRZSA-N 1 2 413.496 0.925 10 0 HCAELO CCOC(=O)c1sc2[nH]c(C[N@H+](CCOC)C[C@H](O)COC)nc(=O)c2c1C ZINC000036207188 569109762 /nfs/dbraw/zinc/10/97/62/569109762.db2.gz ZXYKEKYIXSYIHE-LBPRGKRZSA-N 1 2 413.496 0.925 10 0 HCAELO CCOC(=O)c1sc2[nH]c(C[N@@H+](CCOC)C[C@@H](O)COC)nc(=O)c2c1C ZINC000036207189 569109597 /nfs/dbraw/zinc/10/95/97/569109597.db2.gz ZXYKEKYIXSYIHE-GFCCVEGCSA-N 1 2 413.496 0.925 10 0 HCAELO CCOC(=O)c1sc2[nH]c(C[N@H+](CCOC)C[C@@H](O)COC)nc(=O)c2c1C ZINC000036207189 569109596 /nfs/dbraw/zinc/10/95/96/569109596.db2.gz ZXYKEKYIXSYIHE-GFCCVEGCSA-N 1 2 413.496 0.925 10 0 HCAELO C[NH+]1CCN(S(=O)(=O)c2ccc3nn(Cc4cccc(F)c4)c(=O)n3c2)CC1 ZINC000065198845 571317980 /nfs/dbraw/zinc/31/79/80/571317980.db2.gz WAYMJYKRPHLQEE-UHFFFAOYSA-N 1 2 405.455 0.620 10 0 HCAELO COc1ccccc1C(=O)N[C@@H]1[C@@H](c2ccc(N3CCOCC3)[nH+]c2)C[C@@H](O)[C@H]1O ZINC000072321836 560077429 /nfs/dbraw/zinc/07/74/29/560077429.db2.gz QGYSMPJNAWGNAC-DEPWHIHDSA-N 1 2 413.474 0.935 10 0 biogenic HCAELO CC[NH+]1CCN(S(=O)(=O)c2c[nH]c(-c3nnc(C(=O)N4CCCC4)o3)c2)CC1 ZINC000085808919 560841958 /nfs/dbraw/zinc/84/19/58/560841958.db2.gz PPQLPWAWBOBYHA-UHFFFAOYSA-N 1 2 408.484 0.627 10 0 HCAELO C[NH+](C)Cc1cn(C[C@H]2C[C@@H](NC(=O)c3nc4ccccc4s3)[C@H](O)[C@@H]2O)nn1 ZINC000225509934 291175125 /nfs/dbraw/zinc/17/51/25/291175125.db2.gz UPIXKFGPHPSDES-PREXVCJDSA-N 1 2 416.507 0.490 10 0 biogenic HCAELO