smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCN1C(=O)C(=O)N(CC(=O)NC[C@H]2C[NH2+]C[C@H]2O)C1=O ZINC000261900787 545797309 /nfs/dbraw/zinc/79/73/09/545797309.db2.gz AHDJSYJPNFZRPG-RKDXNWHRSA-N 1 0 310.310 -2.340 10 30 DAEERO C=CCN1C(=O)C(=O)N(CC(=O)NC[C@@H]2C[NH2+]C[C@@H]2O)C1=O ZINC000261900785 337612373 /nfs/dbraw/zinc/61/23/73/337612373.db2.gz AHDJSYJPNFZRPG-IUCAKERBSA-N 1 0 310.310 -2.340 10 30 DAEERO C[NH+]=C(NCCNS(C)(=O)=O)N[C@H]1CCc2ncnn2C1 ZINC000262755554 337620976 /nfs/dbraw/zinc/62/09/76/337620976.db2.gz AZWAUKAYJDMCPI-VIFPVBQESA-N 1 0 315.403 -1.693 10 30 DAEERO C[NH+]=C(NC[C@H](O)c1cnn(C)c1)NC[C@@H]1CN(C)CCO1 ZINC000262383094 662708867 /nfs/dbraw/zinc/70/88/67/662708867.db2.gz LSSOLAYDUQSIJY-OLZOCXBDSA-N 1 0 310.402 -1.051 10 30 DAEERO C[NH+]=C(NCCNS(C)(=O)=O)N[C@@H]1CCc2ncnn2C1 ZINC000262755546 337620983 /nfs/dbraw/zinc/62/09/83/337620983.db2.gz AZWAUKAYJDMCPI-SECBINFHSA-N 1 0 315.403 -1.693 10 30 DAEERO CN(C)c1ccc(/C=[NH+]/[C@H]2[C@@H](O)[C@H](O)[C@H](CO)O[C@@H]2O)cc1 ZINC000004607778 522134192 /nfs/dbraw/zinc/13/41/92/522134192.db2.gz HJAWJHKKIRRCDA-FTKFSYRLSA-N 1 0 310.350 -1.029 10 30 DAEERO CN(C)c1ccc(/C=[NH+]/[C@@H]2[C@@H](O)[C@H](O)[C@H](CO)O[C@@H]2O)cc1 ZINC000004607776 522135493 /nfs/dbraw/zinc/13/54/93/522135493.db2.gz HJAWJHKKIRRCDA-QMKCUJPRSA-N 1 0 310.350 -1.029 10 30 DAEERO CN(C)c1ccc(/C=[NH+]/[C@H]2[C@@H](O)O[C@@H](CO)[C@@H](O)[C@H]2O)cc1 ZINC000004607772 522136398 /nfs/dbraw/zinc/13/63/98/522136398.db2.gz HJAWJHKKIRRCDA-FDWYYZTQSA-N 1 0 310.350 -1.029 10 30 DAEERO Cn1c(=O)c(C#N)c(N2CCO[C@@H]3CC[N@H+](C)C[C@@H]32)n(C)c1=O ZINC000284488700 277180767 /nfs/dbraw/zinc/18/07/67/277180767.db2.gz HGSNUDRJFKOOPH-NWDGAFQWSA-N 1 0 319.365 -1.135 10 30 DAEERO O=C(C(CO)NNc1[nH+]ncc2ccccc21)[C@@H](O)[C@H](O)CO ZINC000022047822 527505271 /nfs/dbraw/zinc/50/52/71/527505271.db2.gz JTXLYEKQSQUJTI-HWZSSGKQSA-N 1 0 322.321 -1.535 10 30 in-vitro DAEERO C[C@H](O)C[N@@H+]1CCN(c2c(C#N)c(=O)n(C)c(=O)n2C)C[C@H]1C ZINC000264327419 545806042 /nfs/dbraw/zinc/80/60/42/545806042.db2.gz LWOIWEYFHZVJSP-MNOVXSKESA-N 1 0 321.381 -1.153 10 30 DAEERO Cn1c(=O)c(C#N)c(N2CCO[C@H]3CC[N@H+](C)C[C@H]32)n(C)c1=O ZINC000284488696 277154807 /nfs/dbraw/zinc/15/48/07/277154807.db2.gz HGSNUDRJFKOOPH-NEPJUHHUSA-N 1 0 319.365 -1.135 10 30 DAEERO CCNC(=O)CNC(=[NH+]C)N1CCN(c2cnn(C)c2)C(=O)C1 ZINC000261679850 337608500 /nfs/dbraw/zinc/60/85/00/337608500.db2.gz HNEZQDMVONSAOF-UHFFFAOYSA-N 1 0 321.385 -1.220 10 30 DAEERO Cn1c(N)c(C(=O)C[N+]23CCN(CC2)CC3)c(=O)n(C)c1=O ZINC000021958108 717113047 /nfs/dbraw/zinc/11/30/47/717113047.db2.gz RCURSWUVRROWDP-UHFFFAOYSA-O 1 0 308.362 -2.005 10 30 DAEERO C=CCN1C(=O)C(=O)N(CC(=O)NC[C@H]2C[NH2+]C[C@@H]2O)C1=O ZINC000261900781 337612369 /nfs/dbraw/zinc/61/23/69/337612369.db2.gz AHDJSYJPNFZRPG-BDAKNGLRSA-N 1 0 310.310 -2.340 10 30 DAEERO CN(C)C(=O)CNC(NCC(=O)N(C)C)=[NH+]C1CCOCC1 ZINC000262298783 337616585 /nfs/dbraw/zinc/61/65/85/337616585.db2.gz NEFFXXBYNAZGKG-UHFFFAOYSA-N 1 0 313.402 -1.123 10 30 DAEERO O=C(C(CO)NNc1[nH+]ncc2ccccc21)[C@H](O)[C@H](O)CO ZINC000035636258 527504643 /nfs/dbraw/zinc/50/46/43/527504643.db2.gz JTXLYEKQSQUJTI-MXDJLZDASA-N 1 0 322.321 -1.535 10 30 in-vitro DAEERO C[C@@H](O)C[N@@H+]1CCN(c2c(C#N)c(=O)n(C)c(=O)n2C)C[C@@H]1C ZINC000105790562 274270627 /nfs/dbraw/zinc/27/06/27/274270627.db2.gz LWOIWEYFHZVJSP-WDEREUQCSA-N 1 0 321.381 -1.153 10 30 DAEERO Cn1c(N2CCO[C@H]3CC[N@H+](C)C[C@@H]32)c(C#N)c(=O)n(C)c1=O ZINC000284488705 290169733 /nfs/dbraw/zinc/16/97/33/290169733.db2.gz HGSNUDRJFKOOPH-RYUDHWBXSA-N 1 0 319.365 -1.135 10 30 DAEERO C[NH+]=C(NC[C@@H](O)c1cnn(C)c1)NC[C@@H]1CN(C)CCO1 ZINC000262383091 662708918 /nfs/dbraw/zinc/70/89/18/662708918.db2.gz LSSOLAYDUQSIJY-CHWSQXEVSA-N 1 0 310.402 -1.051 10 30 DAEERO C#CCOCCOCC[NH+](CCOCCO)CCOCCO ZINC000616568538 372948576 /nfs/dbraw/zinc/94/85/76/372948576.db2.gz SYALILPHJRBSKH-UHFFFAOYSA-N 1 0 319.398 -1.027 10 30 DAEERO CN1CCO[C@@H]2CCN(c3c(C#N)c(=O)n(C)c(=O)n3C)C[C@@H]21 ZINC000285257066 131151880 /nfs/dbraw/zinc/15/18/80/131151880.db2.gz ZJNXTNIVVPQUKI-NWDGAFQWSA-N 1 0 319.365 -1.135 10 30 DAEERO CN1CCO[C@H]2CCN(c3c(C#N)c(=O)n(C)c(=O)n3C)C[C@H]21 ZINC000285257065 131151991 /nfs/dbraw/zinc/15/19/91/131151991.db2.gz ZJNXTNIVVPQUKI-NEPJUHHUSA-N 1 0 319.365 -1.135 10 30 DAEERO C[C@@H](O)C[N@@H+]1CCN(c2c(C#N)c(=O)n(C)c(=O)n2C)C[C@H]1C ZINC000105790559 274270589 /nfs/dbraw/zinc/27/05/89/274270589.db2.gz LWOIWEYFHZVJSP-GHMZBOCLSA-N 1 0 321.381 -1.153 10 30 DAEERO Cn1c(N2CCO[C@@H]3CC[N@H+](C)C[C@H]32)c(C#N)c(=O)n(C)c1=O ZINC000284488710 290237773 /nfs/dbraw/zinc/23/77/73/290237773.db2.gz HGSNUDRJFKOOPH-VXGBXAGGSA-N 1 0 319.365 -1.135 10 30 DAEERO CN(C)c1ccc(/C=[NH+]/[C@@H]2[C@@H](O)O[C@@H](CO)[C@@H](O)[C@H]2O)cc1 ZINC000004607774 522136695 /nfs/dbraw/zinc/13/66/95/522136695.db2.gz HJAWJHKKIRRCDA-HRDYNLETSA-N 1 0 310.350 -1.029 10 30 DAEERO C[C@H](O)C[N@@H+]1CCN(c2c(C#N)c(=O)n(C)c(=O)n2C)C[C@@H]1C ZINC000264327421 263276572 /nfs/dbraw/zinc/27/65/72/263276572.db2.gz LWOIWEYFHZVJSP-QWRGUYRKSA-N 1 0 321.381 -1.153 10 30 DAEERO C=CCN1C(=O)C(=O)N(CC(=O)NC[C@@H]2C[NH2+]C[C@H]2O)C1=O ZINC000261900783 337612403 /nfs/dbraw/zinc/61/24/03/337612403.db2.gz AHDJSYJPNFZRPG-DTWKUNHWSA-N 1 0 310.310 -2.340 10 30 DAEERO O=C(C(CO)NNc1[nH+]ncc2ccccc21)[C@@H](O)[C@H](O)CO ZINC000035636259 527505246 /nfs/dbraw/zinc/50/52/46/527505246.db2.gz JTXLYEKQSQUJTI-MDPBIHLYSA-N 1 0 322.321 -1.535 10 30 in-vitro DAEERO O=C(C(CO)NNc1[nH+]ncc2ccccc21)[C@H](O)[C@H](O)CO ZINC000022047813 527505714 /nfs/dbraw/zinc/50/57/14/527505714.db2.gz JTXLYEKQSQUJTI-BGZBJWSCSA-N 1 0 322.321 -1.535 10 30 in-vitro DAEERO