smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+](C)CCNS(=O)(=O)c1ccc(N2CCC(C(=O)N3CC[NH+](C)CC3)CC2)c([N+](=O)[O-])c1 ZINC000108087625 1068031588 /nfs/dbraw/zinc/03/15/88/1068031588.db2.gz ARFWISMYDNABSM-UHFFFAOYSA-N 2 2 482.607 0.425 20 5 JCBDLP CCN(CC)C(=O)C[N@H+]1CCCN(c2ccc(S(=O)(=O)NCC[NH+](C)C)cc2[N+](=O)[O-])CC1 ZINC000110198781 1067941787 /nfs/dbraw/zinc/94/17/87/1067941787.db2.gz CDWIBYKSAFNSIY-UHFFFAOYSA-N 2 2 484.623 0.815 20 5 JCBDLP CCN(CC)C(=O)C[N@@H+]1CCCN(c2ccc(S(=O)(=O)NCC[NH+](C)C)cc2[N+](=O)[O-])CC1 ZINC000110198781 1067941783 /nfs/dbraw/zinc/94/17/83/1067941783.db2.gz CDWIBYKSAFNSIY-UHFFFAOYSA-N 2 2 484.623 0.815 20 5 JCBDLP C[NH+]1CCC([NH+]2CCC(NC(=O)CCNS(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)CC1 ZINC000497425325 1068212084 /nfs/dbraw/zinc/21/20/84/1068212084.db2.gz LRDDMOHXPFAFET-UHFFFAOYSA-N 2 2 453.565 0.938 20 5 JCBDLP C[NH+]1CCC([NH+]2CCC(NC(=O)CCNc3ccc(S(N)(=O)=O)cc3[N+](=O)[O-])CC2)CC1 ZINC000497444321 1068213855 /nfs/dbraw/zinc/21/38/55/1068213855.db2.gz PYDHFCMIZQPGBP-UHFFFAOYSA-N 2 2 468.580 0.719 20 5 JCBDLP C[NH+]1CCC([NH+]2CCC(NC(=O)CCNS(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)CC1 ZINC000503598362 1068446043 /nfs/dbraw/zinc/44/60/43/1068446043.db2.gz SVOQSYYMZMWDML-UHFFFAOYSA-N 2 2 453.565 0.938 20 5 JCBDLP C[NH+](C)CCNS(=O)(=O)c1ccc(N2CCC[N@@H+](CC(=O)N3CCCC3)CC2)c([N+](=O)[O-])c1 ZINC000506855980 1069367134 /nfs/dbraw/zinc/36/71/34/1069367134.db2.gz OXJVFPABOIOZAL-UHFFFAOYSA-N 2 2 482.607 0.569 20 5 JCBDLP C[NH+](C)CCNS(=O)(=O)c1ccc(N2CCC[N@H+](CC(=O)N3CCCC3)CC2)c([N+](=O)[O-])c1 ZINC000506855980 1069367121 /nfs/dbraw/zinc/36/71/21/1069367121.db2.gz OXJVFPABOIOZAL-UHFFFAOYSA-N 2 2 482.607 0.569 20 5 JCBDLP CN(CC[N@@H+](C)C1CC[NH+](C)CC1)C(=O)NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000517107877 1069050502 /nfs/dbraw/zinc/05/05/02/1069050502.db2.gz OUANOEGXUOHGBC-UHFFFAOYSA-N 2 2 456.569 0.541 20 5 JCBDLP CN(CC[N@H+](C)C1CC[NH+](C)CC1)C(=O)NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000517107877 1069050497 /nfs/dbraw/zinc/05/04/97/1069050497.db2.gz OUANOEGXUOHGBC-UHFFFAOYSA-N 2 2 456.569 0.541 20 5 JCBDLP C[NH+]1CCC([NH+]2CCC(NC(=O)NCCNS(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)CC1 ZINC000522408733 1069641459 /nfs/dbraw/zinc/64/14/59/1069641459.db2.gz KRLAAFZYJAEWDU-UHFFFAOYSA-N 2 2 468.580 0.731 20 5 JCBDLP C[NH+]1CCC([NH+]2CCC(NC(=O)NCCNS(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)CC1 ZINC000523876869 1069798936 /nfs/dbraw/zinc/79/89/36/1069798936.db2.gz XBRAOFMHYITRDE-UHFFFAOYSA-N 2 2 468.580 0.731 20 5 JCBDLP C[NH+](C)CCNS(=O)(=O)c1ccc(NCC[NH+]2CCN(c3ncccn3)CC2)c([N+](=O)[O-])c1 ZINC000603868247 1067712368 /nfs/dbraw/zinc/71/23/68/1067712368.db2.gz IKRPNUOBPMOPQG-UHFFFAOYSA-N 2 2 478.579 0.459 20 5 JCBDLP CN(CC[N@@H+](C)C1CC[NH+](C)CC1)C(=O)NCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000609211570 1067844230 /nfs/dbraw/zinc/84/42/30/1067844230.db2.gz BGPHOEKBPBIPAF-UHFFFAOYSA-N 2 2 456.569 0.541 20 5 JCBDLP CN(CC[N@H+](C)C1CC[NH+](C)CC1)C(=O)NCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000609211570 1067844221 /nfs/dbraw/zinc/84/42/21/1067844221.db2.gz BGPHOEKBPBIPAF-UHFFFAOYSA-N 2 2 456.569 0.541 20 5 JCBDLP C[NH+](C)CCNS(=O)(=O)c1ccc(N2CCC(CC(=O)N3CC[NH+](C)CC3)CC2)c([N+](=O)[O-])c1 ZINC000609431820 1068972701 /nfs/dbraw/zinc/97/27/01/1068972701.db2.gz XGMITIIIAGBPPS-UHFFFAOYSA-N 2 2 496.634 0.815 20 5 JCBDLP CN(C(=O)COc1ccc([N+](=O)[O-])c(F)c1)C1CC[NH+](CC(=O)N2CC[NH+](C)CC2)CC1 ZINC001144085444 1070414550 /nfs/dbraw/zinc/41/45/50/1070414550.db2.gz WFCQIMAOECPSCN-UHFFFAOYSA-N 2 2 451.499 0.810 20 5 JCBDLP Cn1cnc2c1[C@H](COCC[NH+]1CCOCC1)CN(c1ncc([N+](=O)[O-])c(C3C[NH2+]C3)n1)C2 ZINC001164833197 720483725 /nfs/dbraw/zinc/48/37/25/720483725.db2.gz NGDCFBYYQLJZSJ-INIZCTEOSA-N 2 2 458.523 0.258 20 5 JCBDLP Cn1cnc2c1[C@@H](COCC[NH+]1CCOCC1)CN(c1ncc([N+](=O)[O-])c(C3C[NH2+]C3)n1)C2 ZINC001164833198 720484092 /nfs/dbraw/zinc/48/40/92/720484092.db2.gz NGDCFBYYQLJZSJ-MRXNPFEDSA-N 2 2 458.523 0.258 20 5 JCBDLP O=[N+]([O-])c1c(N2CC[NH2+]CC2)ncnc1N1CCO[C@]2(C1)COCC[N@@H+](Cc1cccnc1)C2 ZINC001164910863 721773456 /nfs/dbraw/zinc/77/34/56/721773456.db2.gz CTANKIJGYHBMCH-JOCHJYFZSA-N 2 2 470.534 0.297 20 5 JCBDLP O=[N+]([O-])c1c(N2CC[NH2+]CC2)ncnc1N1CCO[C@]2(C1)COCC[N@H+](Cc1cccnc1)C2 ZINC001164910863 721773448 /nfs/dbraw/zinc/77/34/48/721773448.db2.gz CTANKIJGYHBMCH-JOCHJYFZSA-N 2 2 470.534 0.297 20 5 JCBDLP O=[N+]([O-])c1c(N2CC[NH2+]CC2)ncnc1N1CCO[C@@]2(C1)COCC[N@@H+](Cc1cccnc1)C2 ZINC001164910868 721773903 /nfs/dbraw/zinc/77/39/03/721773903.db2.gz CTANKIJGYHBMCH-QFIPXVFZSA-N 2 2 470.534 0.297 20 5 JCBDLP O=[N+]([O-])c1c(N2CC[NH2+]CC2)ncnc1N1CCO[C@@]2(C1)COCC[N@H+](Cc1cccnc1)C2 ZINC001164910868 721773902 /nfs/dbraw/zinc/77/39/02/721773902.db2.gz CTANKIJGYHBMCH-QFIPXVFZSA-N 2 2 470.534 0.297 20 5 JCBDLP O=C1NCC[N@H+](Cc2ccccc2)C12CCN(c1ncnc(N3CC[NH2+]CC3)c1[N+](=O)[O-])CC2 ZINC001164944986 721970835 /nfs/dbraw/zinc/97/08/35/721970835.db2.gz LXZQAZNOQBLBAE-UHFFFAOYSA-N 2 2 466.546 0.765 20 5 JCBDLP O=C1NCC[N@@H+](Cc2ccccc2)C12CCN(c1ncnc(N3CC[NH2+]CC3)c1[N+](=O)[O-])CC2 ZINC001164944986 721970831 /nfs/dbraw/zinc/97/08/31/721970831.db2.gz LXZQAZNOQBLBAE-UHFFFAOYSA-N 2 2 466.546 0.765 20 5 JCBDLP [NH3+][C@@H](CO)Cc1c[nH+]cn1-c1cc2c(=O)oc(=O)c3c(Br)cc4c(=O)oc(=O)c1c4c23 ZINC001169073504 1069945134 /nfs/dbraw/zinc/94/51/34/1069945134.db2.gz JYUAXHZICHMPLQ-SSDOTTSWSA-N 2 2 486.234 0.459 20 5 JCBDLP [NH3+]CCC(=O)NCCc1c[nH+]cn1C1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC001173694506 1068287782 /nfs/dbraw/zinc/28/77/82/1068287782.db2.gz RVICWUVEMKILRZ-UHFFFAOYSA-N 2 2 450.521 0.825 20 5 JCBDLP C[NH+](C)CC(=O)N[C@@H]1CCC[N@H+](C2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)C1 ZINC001173702175 1068289712 /nfs/dbraw/zinc/28/97/12/1068289712.db2.gz QSVGSAUCQGDGHE-MRXNPFEDSA-N 2 2 453.565 0.890 20 5 JCBDLP C[NH+](C)CC(=O)N[C@@H]1CCC[N@@H+](C2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)C1 ZINC001173702175 1068289701 /nfs/dbraw/zinc/28/97/01/1068289701.db2.gz QSVGSAUCQGDGHE-MRXNPFEDSA-N 2 2 453.565 0.890 20 5 JCBDLP C[N@@H+](CCCn1cc[nH+]c1)CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC001192928604 1069478460 /nfs/dbraw/zinc/47/84/60/1069478460.db2.gz MDPOLYIPUPJEBH-UHFFFAOYSA-N 2 2 450.521 0.646 20 5 JCBDLP C[N@H+](CCCn1cc[nH+]c1)CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC001192928604 1069478453 /nfs/dbraw/zinc/47/84/53/1069478453.db2.gz MDPOLYIPUPJEBH-UHFFFAOYSA-N 2 2 450.521 0.646 20 5 JCBDLP