smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)OC[C@@H]1O[C@H](n2ncc(=O)[nH]c2=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000002038827 483694315 /nfs/dbraw/zinc/69/43/15/483694315.db2.gz QQOBRRFOVWGIMD-BQUFFADESA-N 0 2 371.302 -1.745 40 0 FAABLN O=C([O-])[C@H]1CCCN1C(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H]1CCC(=O)N1 ZINC000002391087 482887368 /nfs/dbraw/zinc/88/73/68/482887368.db2.gz ITYONPBTNRIEBA-GRYCIOLGSA-N 0 2 363.374 -1.209 40 0 FAABLN O=C([O-])[C@H]1CCCN1C(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@H]1CCC(=O)N1 ZINC000002391087 482887365 /nfs/dbraw/zinc/88/73/65/482887365.db2.gz ITYONPBTNRIEBA-GRYCIOLGSA-N 0 2 363.374 -1.209 40 0 FAABLN CC(=O)OC[C@H]1O[C@@H](n2ncc(=O)[nH]c2=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000003830254 204112240 /nfs/dbraw/zinc/11/22/40/204112240.db2.gz QQOBRRFOVWGIMD-LPTSXCQYSA-N 0 2 371.302 -1.745 40 0 FAABLN CC(=O)OC[C@@H]1O[C@@H](n2ncc(=O)[nH]c2=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000003830255 482532951 /nfs/dbraw/zinc/53/29/51/482532951.db2.gz QQOBRRFOVWGIMD-XYJRDEOASA-N 0 2 371.302 -1.745 40 0 FAABLN CC(=O)OC[C@H]1O[C@@H](n2ncc(=O)[nH]c2=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000003830256 483723649 /nfs/dbraw/zinc/72/36/49/483723649.db2.gz QQOBRRFOVWGIMD-FOUMNBMASA-N 0 2 371.302 -1.745 40 0 FAABLN CC(=O)OC[C@@H]1O[C@@H](n2ncc(=O)[nH]c2=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000003830257 219526532 /nfs/dbraw/zinc/52/65/32/219526532.db2.gz QQOBRRFOVWGIMD-ZBAXXZLZSA-N 0 2 371.302 -1.745 40 0 FAABLN O=C([O-])[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H]1CCC(=O)N1 ZINC000004899473 483283839 /nfs/dbraw/zinc/28/38/39/483283839.db2.gz ITYONPBTNRIEBA-SRVKXCTJSA-N 0 2 363.374 -1.209 40 0 FAABLN O=C([O-])[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@@H]1CCC(=O)N1 ZINC000004899473 483283830 /nfs/dbraw/zinc/28/38/30/483283830.db2.gz ITYONPBTNRIEBA-SRVKXCTJSA-N 0 2 363.374 -1.209 40 0 FAABLN O=c1[nH]c(=O)n([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)nc1SCc1ccccc1 ZINC000005386655 207098523 /nfs/dbraw/zinc/09/85/23/207098523.db2.gz IKEYLHWZCCHPGE-OXIWPEFWSA-N 0 2 367.383 -1.165 40 0 FAABLN O=c1[nH]c(=O)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)nc1SCc1ccccc1 ZINC000005386656 204207464 /nfs/dbraw/zinc/20/74/64/204207464.db2.gz IKEYLHWZCCHPGE-ICUOPCATSA-N 0 2 367.383 -1.165 40 0 FAABLN O=c1[nH]c(=O)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)nc1SCc1ccccc1 ZINC000005386657 207099071 /nfs/dbraw/zinc/09/90/71/207099071.db2.gz IKEYLHWZCCHPGE-MIJXAVMKSA-N 0 2 367.383 -1.165 40 0 FAABLN O=c1[nH]c(=O)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)nc1SCc1ccccc1 ZINC000005386658 204207107 /nfs/dbraw/zinc/20/71/07/204207107.db2.gz IKEYLHWZCCHPGE-BBGACYKPSA-N 0 2 367.383 -1.165 40 0 FAABLN CSc1nc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c(Cl)c(=O)[nH]1 ZINC000005544944 204214847 /nfs/dbraw/zinc/21/48/47/204214847.db2.gz APLBJDOFALUWBA-DALOQIEPSA-N 0 2 353.784 -1.643 40 0 FAABLN CSc1nc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c(Cl)c(=O)[nH]1 ZINC000008652712 482537434 /nfs/dbraw/zinc/53/74/34/482537434.db2.gz APLBJDOFALUWBA-NUPWSADLSA-N 0 2 353.784 -1.231 40 0 FAABLN CSc1nc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c(Cl)c(=O)[nH]1 ZINC000008652713 204337451 /nfs/dbraw/zinc/33/74/51/204337451.db2.gz APLBJDOFALUWBA-AVIDFEGHSA-N 0 2 353.784 -1.643 40 0 FAABLN CSc1nc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c(Cl)c(=O)[nH]1 ZINC000008652714 482537261 /nfs/dbraw/zinc/53/72/61/482537261.db2.gz APLBJDOFALUWBA-IRPHGTLLSA-N 0 2 353.784 -1.643 40 0 FAABLN CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@H](n2ncc(=O)[nH]c2=O)OC[C@@H]1OC(C)=O ZINC000009033111 482528797 /nfs/dbraw/zinc/52/87/97/482528797.db2.gz RWXMBOHMNHIISC-SQNXGDPESA-N 0 2 371.302 -1.745 40 0 FAABLN Cn1cc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)c(=O)n(C)c1=O ZINC000012647508 482764843 /nfs/dbraw/zinc/76/48/43/482764843.db2.gz BFAULXXTDIBDFC-UHFFFAOYSA-N 0 2 374.400 -1.468 40 0 FAABLN O=P([O-])(O)CN1CC[NH2+]CCN(C[P@@](=O)([O-])O)CC[NH2+]CC1 ZINC000019367588 482546755 /nfs/dbraw/zinc/54/67/55/482546755.db2.gz IQJMUBVOUOHXRP-UHFFFAOYSA-N 0 2 360.288 -1.946 40 0 FAABLN O=P([O-])(O)CN1CC[NH2+]CCN(C[P@](=O)([O-])O)CC[NH2+]CC1 ZINC000019367588 482546748 /nfs/dbraw/zinc/54/67/48/482546748.db2.gz IQJMUBVOUOHXRP-UHFFFAOYSA-N 0 2 360.288 -1.946 40 0 FAABLN O=C([O-])[C@@H]1CCCN1C(=O)[C@@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H]1CCC(=O)N1 ZINC000033949581 483533207 /nfs/dbraw/zinc/53/32/07/483533207.db2.gz ITYONPBTNRIEBA-UTUOFQBUSA-N 0 2 363.374 -1.209 40 0 FAABLN O=C([O-])[C@@H]1CCCN1C(=O)[C@@H](Cc1c[nH+]c[nH]1)NC(=O)[C@H]1CCC(=O)N1 ZINC000033949581 483533202 /nfs/dbraw/zinc/53/32/02/483533202.db2.gz ITYONPBTNRIEBA-UTUOFQBUSA-N 0 2 363.374 -1.209 40 0 FAABLN CC(=O)O[C@@H]1CO[C@@H](n2ncc(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000035882820 482536947 /nfs/dbraw/zinc/53/69/47/482536947.db2.gz RWXMBOHMNHIISC-OJAKKHQRSA-N 0 2 371.302 -1.745 40 0 FAABLN CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)CO[C@H]1n1ncc(=O)[nH]c1=O ZINC000035882823 482537719 /nfs/dbraw/zinc/53/77/19/482537719.db2.gz RWXMBOHMNHIISC-WKSBVSIWSA-N 0 2 371.302 -1.745 40 0 FAABLN CS(=O)(=O)N1CC[N@H+]2C[C@H](C(=O)[O-])CN(c3ncccn3)C[C@@H]2C1 ZINC000096092131 222020256 /nfs/dbraw/zinc/02/02/56/222020256.db2.gz UKRXQDSWQCGMAL-NWDGAFQWSA-N 0 2 355.420 -1.057 40 0 FAABLN CS(=O)(=O)N1CC[N@@H+]2C[C@H](C(=O)[O-])CN(c3ncccn3)C[C@@H]2C1 ZINC000096092131 222020253 /nfs/dbraw/zinc/02/02/53/222020253.db2.gz UKRXQDSWQCGMAL-NWDGAFQWSA-N 0 2 355.420 -1.057 40 0 FAABLN CS(=O)(=O)N1CC[N@H+]2C[C@@H](C(=O)[O-])CN(c3ncccn3)C[C@H]2C1 ZINC000107819512 209280365 /nfs/dbraw/zinc/28/03/65/209280365.db2.gz UKRXQDSWQCGMAL-NEPJUHHUSA-N 0 2 355.420 -1.057 40 0 FAABLN CS(=O)(=O)N1CC[N@@H+]2C[C@@H](C(=O)[O-])CN(c3ncccn3)C[C@H]2C1 ZINC000107819512 209280362 /nfs/dbraw/zinc/28/03/62/209280362.db2.gz UKRXQDSWQCGMAL-NEPJUHHUSA-N 0 2 355.420 -1.057 40 0 FAABLN CS(=O)(=O)N1CC[N@H+]2C[C@H](C(=O)[O-])CN(c3ncccn3)C[C@H]2C1 ZINC000107819517 206024536 /nfs/dbraw/zinc/02/45/36/206024536.db2.gz UKRXQDSWQCGMAL-RYUDHWBXSA-N 0 2 355.420 -1.057 40 0 FAABLN CS(=O)(=O)N1CC[N@@H+]2C[C@H](C(=O)[O-])CN(c3ncccn3)C[C@H]2C1 ZINC000107819517 206024532 /nfs/dbraw/zinc/02/45/32/206024532.db2.gz UKRXQDSWQCGMAL-RYUDHWBXSA-N 0 2 355.420 -1.057 40 0 FAABLN Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1NC(=O)C(F)(F)F ZINC000138598719 482933998 /nfs/dbraw/zinc/93/39/98/482933998.db2.gz KHGXFRFYBJGYGA-QYYRPYCUSA-N 0 2 362.268 -1.294 40 0 FAABLN O=C([O-])[C@H]1CCCN1C(=O)[C@@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H]1CCC(=O)N1 ZINC000247379034 482888843 /nfs/dbraw/zinc/88/88/43/482888843.db2.gz ITYONPBTNRIEBA-IJLUTSLNSA-N 0 2 363.374 -1.209 40 0 FAABLN O=C([O-])[C@H]1CCCN1C(=O)[C@@H](Cc1c[nH+]c[nH]1)NC(=O)[C@H]1CCC(=O)N1 ZINC000247379034 482888837 /nfs/dbraw/zinc/88/88/37/482888837.db2.gz ITYONPBTNRIEBA-IJLUTSLNSA-N 0 2 363.374 -1.209 40 0 FAABLN O=C([O-])[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H]1CCC(=O)N1 ZINC000247379043 482889594 /nfs/dbraw/zinc/88/95/94/482889594.db2.gz ITYONPBTNRIEBA-WOPDTQHZSA-N 0 2 363.374 -1.209 40 0 FAABLN O=C([O-])[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@H]1CCC(=O)N1 ZINC000247379043 482889586 /nfs/dbraw/zinc/88/95/86/482889586.db2.gz ITYONPBTNRIEBA-WOPDTQHZSA-N 0 2 363.374 -1.209 40 0 FAABLN CS(=O)(=O)N1CC[N@H+]2C[C@@H](C(=O)[O-])CN(c3ncccn3)C[C@@H]2C1 ZINC000247545420 482952756 /nfs/dbraw/zinc/95/27/56/482952756.db2.gz UKRXQDSWQCGMAL-VXGBXAGGSA-N 0 2 355.420 -1.057 40 0 FAABLN CS(=O)(=O)N1CC[N@@H+]2C[C@@H](C(=O)[O-])CN(c3ncccn3)C[C@@H]2C1 ZINC000247545420 482952751 /nfs/dbraw/zinc/95/27/51/482952751.db2.gz UKRXQDSWQCGMAL-VXGBXAGGSA-N 0 2 355.420 -1.057 40 0 FAABLN