smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(C[C@](C)(CO)[NH2+]Cc2ccc(N3CC[NH+](C)CC3)c(F)c2)cc1 ZINC001461734996 1126196682 /nfs/dbraw/zinc/19/66/82/1126196682.db2.gz IBGKPAFIIYEOHE-HSZRJFAPSA-N 2 1 401.526 2.669 20 10 HFCDMP C[NH+]1CCN(c2ccc(C[NH2+][C@@H](C(N)=O)c3cccc(Br)c3)cc2)CC1 ZINC000793267267 1078114307 /nfs/dbraw/zinc/11/43/07/1078114307.db2.gz TXNPCUAJZPNVEV-LJQANCHMSA-N 2 1 417.351 2.517 20 10 HFCDMP C[NH+]1CCN(c2ccc(C[NH2+][C@@H](C(N)=O)c3ccc(Br)cc3)cc2)CC1 ZINC000793265823 1078113750 /nfs/dbraw/zinc/11/37/50/1078113750.db2.gz LZIMOGQUSMCQCF-LJQANCHMSA-N 2 1 417.351 2.517 20 10 HFCDMP COc1ccc(N2CC[NH+](CCNC(=O)CC[N@H+](C)C3CCCCC3)CC2)cc1 ZINC000791127315 1077295638 /nfs/dbraw/zinc/29/56/38/1077295638.db2.gz CWHVFAGWYSPAPY-UHFFFAOYSA-N 2 1 402.583 2.588 20 10 HFCDMP COc1ccc(N2CC[NH+](CCNC(=O)CC[N@@H+](C)C3CCCCC3)CC2)cc1 ZINC000791127315 1077295643 /nfs/dbraw/zinc/29/56/43/1077295643.db2.gz CWHVFAGWYSPAPY-UHFFFAOYSA-N 2 1 402.583 2.588 20 10 HFCDMP CN(C)C(=O)CC[NH+]1CCC([NH2+]Cc2ccc(N(C)C)cc2C(F)(F)F)CC1 ZINC000792960865 1078036482 /nfs/dbraw/zinc/03/64/82/1078036482.db2.gz QXSSWCVLDTUGKE-UHFFFAOYSA-N 2 1 400.489 2.804 20 10 HFCDMP CC[NH+]1CCN(c2ccc(CNC(=O)N(C)C3C[C@H]4CC[C@@H](C3)[N@@H+]4C)cc2F)CC1 ZINC000806750472 1079964922 /nfs/dbraw/zinc/96/49/22/1079964922.db2.gz SJBHLCZGBREHQR-YOFSQIOKSA-N 2 1 417.573 2.734 20 10 HFCDMP CN(C)C(=O)[C@H]1CCC[N@@H+]1CCC[NH2+]Cc1ccc(N(C)C)cc1C(F)(F)F ZINC000792951938 1078034007 /nfs/dbraw/zinc/03/40/07/1078034007.db2.gz VPJONHLAKJELCQ-GOSISDBHSA-N 2 1 400.489 2.804 20 10 HFCDMP CN(C)C(=O)[C@H]1CCC[N@H+]1CCC[NH2+]Cc1ccc(N(C)C)cc1C(F)(F)F ZINC000792951938 1078034011 /nfs/dbraw/zinc/03/40/11/1078034011.db2.gz VPJONHLAKJELCQ-GOSISDBHSA-N 2 1 400.489 2.804 20 10 HFCDMP C[NH+]1CCN(c2ccc(C[NH2+][C@H](C(N)=O)c3cccc(Br)c3)cc2)CC1 ZINC000793267265 1078114356 /nfs/dbraw/zinc/11/43/56/1078114356.db2.gz TXNPCUAJZPNVEV-IBGZPJMESA-N 2 1 417.351 2.517 20 10 HFCDMP COc1cc(O)c(C[N@H+]2CCC[C@@H](C[NH3+])[C@@H](C)C2)cc1I ZINC001206035678 1077114410 /nfs/dbraw/zinc/11/44/10/1077114410.db2.gz CRLBVHSLLUYMCZ-RYUDHWBXSA-N 2 1 404.292 2.812 20 10 HFCDMP CCC[N@H+]1CCC[C@H]1CNC(=O)NCc1ccc(N2CC[NH+](CC)CC2)c(F)c1 ZINC000806749841 1079965367 /nfs/dbraw/zinc/96/53/67/1079965367.db2.gz GHNYINDSHKUBCJ-IBGZPJMESA-N 2 1 405.562 2.641 20 10 HFCDMP CCC[N@H+]1CCC[C@H]1CNC(=O)NCc1ccc(N2CC[NH+](CC3CC3)CC2)cc1 ZINC000807062951 1080244166 /nfs/dbraw/zinc/24/41/66/1080244166.db2.gz MQRSGWJJVWSBAR-QHCPKHFHSA-N 2 1 413.610 2.892 20 10 HFCDMP COc1ccc(C[C@@](C)(CO)[NH2+]Cc2ccc(N3CC[NH+](C)CC3)c(F)c2)cc1 ZINC001461734997 1126196757 /nfs/dbraw/zinc/19/67/57/1126196757.db2.gz IBGKPAFIIYEOHE-QHCPKHFHSA-N 2 1 401.526 2.669 20 10 HFCDMP CN(C)C(=O)[C@@H]1CCC[N@@H+]1CCC[NH2+]Cc1ccc(N(C)C)cc1C(F)(F)F ZINC000792951940 1078033933 /nfs/dbraw/zinc/03/39/33/1078033933.db2.gz VPJONHLAKJELCQ-SFHVURJKSA-N 2 1 400.489 2.804 20 10 HFCDMP CN(C)C(=O)[C@@H]1CCC[N@H+]1CCC[NH2+]Cc1ccc(N(C)C)cc1C(F)(F)F ZINC000792951940 1078033937 /nfs/dbraw/zinc/03/39/37/1078033937.db2.gz VPJONHLAKJELCQ-SFHVURJKSA-N 2 1 400.489 2.804 20 10 HFCDMP O=C(NCc1c[nH+]c2n1CCCC2)NCc1ccc(N2CC[NH+](CC3CC3)CC2)cc1 ZINC000790971349 1077259441 /nfs/dbraw/zinc/25/94/41/1077259441.db2.gz KZXJURVTLOACMO-UHFFFAOYSA-N 2 1 422.577 2.751 20 10 HFCDMP COc1cc(O)c(C[N@H+]2CCC[C@H](C[NH3+])[C@@H](C)C2)cc1I ZINC001206035639 1077095987 /nfs/dbraw/zinc/09/59/87/1077095987.db2.gz CRLBVHSLLUYMCZ-NWDGAFQWSA-N 2 1 404.292 2.812 20 10 HFCDMP C[NH+]1CCN(c2ccc(C[NH2+][C@H](C(N)=O)c3ccc(Br)cc3)cc2)CC1 ZINC000793265821 1078113628 /nfs/dbraw/zinc/11/36/28/1078113628.db2.gz LZIMOGQUSMCQCF-IBGZPJMESA-N 2 1 417.351 2.517 20 10 HFCDMP COc1cc(O)c(C[N@H+]2CCC[C@H](C[NH3+])[C@H](C)C2)cc1I ZINC001206035682 1077116990 /nfs/dbraw/zinc/11/69/90/1077116990.db2.gz CRLBVHSLLUYMCZ-VXGBXAGGSA-N 2 1 404.292 2.812 20 10 HFCDMP COc1cc(O)c(C[N@H+]2CCC[C@@H](C[NH3+])[C@H](C)C2)cc1I ZINC001206035627 1077093091 /nfs/dbraw/zinc/09/30/91/1077093091.db2.gz CRLBVHSLLUYMCZ-NEPJUHHUSA-N 2 1 404.292 2.812 20 10 HFCDMP