smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1C(=O)Nc1ccccc1C(N)=O ZINC000216863998 568468678 /nfs/dbraw/zinc/46/86/78/568468678.db2.gz DPBHZCHTOWDYGK-UHFFFAOYSA-N 1 2 416.503 1.282 40 70 HDIBLO CC(C)OCCCNC(=O)c1cc(S(=O)(=O)N2CC[NH+](C)CC2)ccc1Cl ZINC000216878120 568468898 /nfs/dbraw/zinc/46/88/98/568468898.db2.gz NDHGWGCPCKQUDJ-UHFFFAOYSA-N 1 2 417.959 1.821 40 70 HDIBLO C[NH+]1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NC[C@H]3CCCO3)c2)CC1 ZINC000216876239 568469029 /nfs/dbraw/zinc/46/90/29/568469029.db2.gz OHVVANPPCHQLPH-CYBMUJFWSA-N 1 2 401.916 1.185 40 70 HDIBLO COc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1C(=O)NCc1ccccc1 ZINC000216786325 568467367 /nfs/dbraw/zinc/46/73/67/568467367.db2.gz BIPUGYAWHRCCHJ-UHFFFAOYSA-N 1 2 403.504 1.561 40 70 HDIBLO COc1ccc(CNC(=O)c2ccc(C)c(S(=O)(=O)N3CC[NH+](C)CC3)c2)cc1 ZINC000216855299 568468228 /nfs/dbraw/zinc/46/82/28/568468228.db2.gz NMDGVNMTWHVLPN-UHFFFAOYSA-N 1 2 417.531 1.870 40 70 HDIBLO Cc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1C(=O)N(C)[C@@H]1CCCC[C@H]1O ZINC000216865727 568468673 /nfs/dbraw/zinc/46/86/73/568468673.db2.gz RAUXAKBFBLSVRN-RTBURBONSA-N 1 2 409.552 1.307 40 70 HDIBLO COc1ccc(NC(=O)c2ccc(OC)c(S(=O)(=O)N3CC[NH+](C)CC3)c2)cc1 ZINC000216785031 568467283 /nfs/dbraw/zinc/46/72/83/568467283.db2.gz NGZPLIPDHJIUPI-UHFFFAOYSA-N 1 2 419.503 1.892 40 70 HDIBLO CCNS(=O)(=O)c1cc(C(=O)Nc2ccccc2)ccc1N1CC[NH+](C)CC1 ZINC000216793270 568467539 /nfs/dbraw/zinc/46/75/39/568467539.db2.gz LREYTDVBFJWANF-UHFFFAOYSA-N 1 2 402.520 1.989 40 70 HDIBLO COc1ccc(S(=O)(=O)Nc2cc(C(=O)N3CC[NH+](C)CC3)ccc2OC)cc1 ZINC000216844693 568468337 /nfs/dbraw/zinc/46/83/37/568468337.db2.gz NXJBBCKLZKVZNP-UHFFFAOYSA-N 1 2 419.503 1.892 40 70 HDIBLO CNS(=O)(=O)c1cc(C(=O)N[C@@H](C)c2ccccc2)ccc1N1CC[NH+](C)CC1 ZINC000216789513 568467453 /nfs/dbraw/zinc/46/74/53/568467453.db2.gz BULLKFYPZWWRRB-INIZCTEOSA-N 1 2 416.547 1.838 40 70 HDIBLO C[NH+]1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NC[C@@H]3CCCO3)c2)CC1 ZINC000216876200 568468893 /nfs/dbraw/zinc/46/88/93/568468893.db2.gz OHVVANPPCHQLPH-ZDUSSCGKSA-N 1 2 401.916 1.185 40 70 HDIBLO C[NH+]1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NCc3ccccn3)c2)CC1 ZINC000216876968 568468941 /nfs/dbraw/zinc/46/89/41/568468941.db2.gz SJNRYEOLRPTWBY-UHFFFAOYSA-N 1 2 408.911 1.601 40 70 HDIBLO C[C@@H](C(=O)NCC[NH+]1CCOCC1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O ZINC000218492277 568480961 /nfs/dbraw/zinc/48/09/61/568480961.db2.gz ZIWBJKXAAGHFLG-LBPRGKRZSA-N 1 2 424.350 1.596 40 70 HDIBLO CCNS(=O)(=O)c1cc(C(=O)NCc2ccncc2)ccc1N1CC[NH+](C)CC1 ZINC000216793210 568467523 /nfs/dbraw/zinc/46/75/23/568467523.db2.gz GRXDCIKQQVOQAL-UHFFFAOYSA-N 1 2 417.535 1.062 40 70 HDIBLO CCNS(=O)(=O)c1cc(C(=O)NCc2ccccc2)ccc1N1CC[NH+](C)CC1 ZINC000216792716 568467527 /nfs/dbraw/zinc/46/75/27/568467527.db2.gz BVYFGGUXKQUWOR-UHFFFAOYSA-N 1 2 416.547 1.667 40 70 HDIBLO C[NH+]1CCN(S(=O)(=O)c2cc(C(=O)NCc3cccnc3)ccc2Cl)CC1 ZINC000216870312 568468870 /nfs/dbraw/zinc/46/88/70/568468870.db2.gz INWUFECUTTZUII-UHFFFAOYSA-N 1 2 408.911 1.601 40 70 HDIBLO CCNS(=O)(=O)c1cc(C(=O)NCc2cccnc2)ccc1N1CC[NH+](C)CC1 ZINC000216793159 568467575 /nfs/dbraw/zinc/46/75/75/568467575.db2.gz LSLDPYMRIOQXNJ-UHFFFAOYSA-N 1 2 417.535 1.062 40 70 HDIBLO C[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)NCCSCc3ccco3)c2)CC1 ZINC000216866593 568468713 /nfs/dbraw/zinc/46/87/13/568468713.db2.gz WELZSAXGHNLSKO-UHFFFAOYSA-N 1 2 423.560 1.879 40 70 HDIBLO CNS(=O)(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)ccc1N1CC[NH+](C)CC1 ZINC000216789556 568467478 /nfs/dbraw/zinc/46/74/78/568467478.db2.gz BULLKFYPZWWRRB-MRXNPFEDSA-N 1 2 416.547 1.838 40 70 HDIBLO CCNS(=O)(=O)c1cc(C(=O)NCc2ccccn2)ccc1N1CC[NH+](C)CC1 ZINC000216793104 568467517 /nfs/dbraw/zinc/46/75/17/568467517.db2.gz CGHSGASTOBAGQI-UHFFFAOYSA-N 1 2 417.535 1.062 40 70 HDIBLO CNS(=O)(=O)c1cc(C(=O)NCCc2ccccc2)ccc1N1CC[NH+](C)CC1 ZINC000216789618 568467401 /nfs/dbraw/zinc/46/74/01/568467401.db2.gz WDGVFNHRFOAXHE-UHFFFAOYSA-N 1 2 416.547 1.319 40 70 HDIBLO C[NH+]1CCN(S(=O)(=O)Cc2ccc(C(=O)Nc3ccc4c(c3)OCO4)cc2)CC1 ZINC000216883526 568469184 /nfs/dbraw/zinc/46/91/84/568469184.db2.gz IWTBGCIIBCMZRJ-UHFFFAOYSA-N 1 2 417.487 1.745 40 70 HDIBLO COc1ccccc1CNC(=O)c1ccc(C)c(S(=O)(=O)N2CC[NH+](C)CC2)c1 ZINC000216855266 568468283 /nfs/dbraw/zinc/46/82/83/568468283.db2.gz PLTBXLPKRSSWOM-UHFFFAOYSA-N 1 2 417.531 1.870 40 70 HDIBLO CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)N2CC[NH+](C)CC2)S1(=O)=O ZINC000217031174 568470432 /nfs/dbraw/zinc/47/04/32/568470432.db2.gz LFGYJGBIOBGCAY-UHFFFAOYSA-N 1 2 409.508 1.379 40 70 HDIBLO Cc1ccc(C(=O)NCC[NH+]2CCOCC2)cc1S(=O)(=O)N1CCCCCC1 ZINC000218517272 568481313 /nfs/dbraw/zinc/48/13/13/568481313.db2.gz ZQHUGHUBQSSSJE-UHFFFAOYSA-N 1 2 409.552 1.622 40 70 HDIBLO CNS(=O)(=O)c1cc(C(=O)Nc2ccc(OC)cc2)ccc1N1CC[NH+](C)CC1 ZINC000216791208 568467373 /nfs/dbraw/zinc/46/73/73/568467373.db2.gz FNQHTPXJNMUVPJ-UHFFFAOYSA-N 1 2 418.519 1.607 40 70 HDIBLO CN(c1ccc(C(=O)NCC[NH+]2CCOCC2)cc1)S(=O)(=O)c1ccccc1 ZINC000218303394 568478076 /nfs/dbraw/zinc/47/80/76/568478076.db2.gz MRZCXMWFVMFPGT-UHFFFAOYSA-N 1 2 403.504 1.574 40 70 HDIBLO Cc1ccc(C(=O)N(C)[C@@H]2CCCC[C@H]2O)cc1S(=O)(=O)N1CC[NH+](C)CC1 ZINC000216859868 568468477 /nfs/dbraw/zinc/46/84/77/568468477.db2.gz DEEMRFSBPCSKQJ-QZTJIDSGSA-N 1 2 409.552 1.307 40 70 HDIBLO CN(C(=O)c1ccc(CS(=O)(=O)N2CC[NH+](C)CC2)cc1)[C@@H]1CCCC[C@H]1O ZINC000216889377 568469120 /nfs/dbraw/zinc/46/91/20/568469120.db2.gz RPTALAHASYMVRI-RTBURBONSA-N 1 2 409.552 1.139 40 70 HDIBLO COc1ccc(C(=O)NCCc2ccccc2)cc1S(=O)(=O)N1CC[NH+](C)CC1 ZINC000216783429 568467221 /nfs/dbraw/zinc/46/72/21/568467221.db2.gz GHODMKKMTPJHJL-UHFFFAOYSA-N 1 2 417.531 1.604 40 70 HDIBLO CNS(=O)(=O)c1cc(C(=O)Nc2ccc(F)cc2)ccc1N1CC[NH+](C)CC1 ZINC000216790524 568467485 /nfs/dbraw/zinc/46/74/85/568467485.db2.gz RJOBMUMQPCFCOS-UHFFFAOYSA-N 1 2 406.483 1.738 40 70 HDIBLO CCNS(=O)(=O)c1cc(C(=O)NC2CCCCC2)ccc1N1CC[NH+](C)CC1 ZINC000216792662 568467598 /nfs/dbraw/zinc/46/75/98/568467598.db2.gz NXYBIIQQVQHQSK-UHFFFAOYSA-N 1 2 408.568 1.799 40 70 HDIBLO C[NH+]1CCN(S(=O)(=O)Cc2ccc(C(=O)Nc3ccc(C(N)=O)cc3)cc2)CC1 ZINC000216886582 568469178 /nfs/dbraw/zinc/46/91/78/568469178.db2.gz QKQIVUJITFECQK-UHFFFAOYSA-N 1 2 416.503 1.115 40 70 HDIBLO COc1cc2nc(C[N@H+]3C[C@H]4C[C@H](Cn5c(=O)cccc54)C3)[nH]c(=O)c2cc1OC ZINC000217563764 568472762 /nfs/dbraw/zinc/47/27/62/568472762.db2.gz WQYFEBXZBRJBBV-UONOGXRCSA-N 1 2 408.458 1.721 40 70 HDIBLO COc1cc2nc(C[N@@H+]3C[C@H]4C[C@H](Cn5c(=O)cccc54)C3)[nH]c(=O)c2cc1OC ZINC000217563764 568472763 /nfs/dbraw/zinc/47/27/63/568472763.db2.gz WQYFEBXZBRJBBV-UONOGXRCSA-N 1 2 408.458 1.721 40 70 HDIBLO CCOCCCNC(=O)c1cc(S(=O)(=O)N2CC[NH+](C)CC2)ccc1Cl ZINC000216877800 568469022 /nfs/dbraw/zinc/46/90/22/568469022.db2.gz MWMSRYLNFXJYGP-UHFFFAOYSA-N 1 2 403.932 1.433 40 70 HDIBLO COc1ccccc1CNC(=O)c1cc(S(=O)(=O)N2CC[NH+](C)CC2)ccc1C ZINC000216861736 568468570 /nfs/dbraw/zinc/46/85/70/568468570.db2.gz GOLZRBJYVCFFBJ-UHFFFAOYSA-N 1 2 417.531 1.870 40 70 HDIBLO COc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1C(=O)NCCc1ccccc1 ZINC000216786491 568467257 /nfs/dbraw/zinc/46/72/57/568467257.db2.gz SDDJSPLZUBYHAA-UHFFFAOYSA-N 1 2 417.531 1.604 40 70 HDIBLO Cc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1C(=O)NCCc1ccccc1 ZINC000216860436 568468489 /nfs/dbraw/zinc/46/84/89/568468489.db2.gz RKVVASDVJUOKTN-UHFFFAOYSA-N 1 2 401.532 1.904 40 70 HDIBLO COc1ccc(CNC(=O)c2cc(S(=O)(=O)N3CC[NH+](C)CC3)ccc2C)cc1 ZINC000216861759 568468595 /nfs/dbraw/zinc/46/85/95/568468595.db2.gz RSNAVLBGXYMMLC-UHFFFAOYSA-N 1 2 417.531 1.870 40 70 HDIBLO COc1ccc(CNC(=O)c2ccc(CS(=O)(=O)N3CC[NH+](C)CC3)cc2)cc1 ZINC000216883332 568469159 /nfs/dbraw/zinc/46/91/59/568469159.db2.gz GLRFYZWAMXCLEA-UHFFFAOYSA-N 1 2 417.531 1.702 40 70 HDIBLO C[C@H](C(=O)NCC[NH+]1CCOCC1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O ZINC000218492351 568480973 /nfs/dbraw/zinc/48/09/73/568480973.db2.gz ZIWBJKXAAGHFLG-GFCCVEGCSA-N 1 2 424.350 1.596 40 70 HDIBLO CNS(=O)(=O)c1cc(C(=O)Nc2ccc(C)cc2)ccc1N1CC[NH+](C)CC1 ZINC000216790126 568467446 /nfs/dbraw/zinc/46/74/46/568467446.db2.gz HZTCKQHWYSFDMG-UHFFFAOYSA-N 1 2 402.520 1.907 40 70 HDIBLO CCOC(=O)C1CCN(C(=O)c2cccc(S(=O)(=O)N3CC[NH+](C)CC3)c2)CC1 ZINC000216866756 568468572 /nfs/dbraw/zinc/46/85/72/568468572.db2.gz VPYNMCIIEURALN-UHFFFAOYSA-N 1 2 423.535 1.038 40 70 HDIBLO CCOCCCNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CC[NH+](C)CC2)c1 ZINC000216870783 568468856 /nfs/dbraw/zinc/46/88/56/568468856.db2.gz CVELVHYPALXWDV-UHFFFAOYSA-N 1 2 403.932 1.433 40 70 HDIBLO CNS(=O)(=O)c1cc(C(=O)NCc2ccccc2)ccc1N1CC[NH+](C)CC1 ZINC000216789449 568467492 /nfs/dbraw/zinc/46/74/92/568467492.db2.gz YDDBOQDEGJSESD-UHFFFAOYSA-N 1 2 402.520 1.277 40 70 HDIBLO CC(C)OCCCNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CC[NH+](C)CC2)c1 ZINC000216870962 568468874 /nfs/dbraw/zinc/46/88/74/568468874.db2.gz PCGTXKJYPAEABJ-UHFFFAOYSA-N 1 2 417.959 1.821 40 70 HDIBLO C[NH+]1CCN(S(=O)(=O)Cc2ccc(C(=O)NCCCOC3CCCC3)cc2)CC1 ZINC000216889563 568469088 /nfs/dbraw/zinc/46/90/88/568469088.db2.gz MKENDEPJENIGPE-UHFFFAOYSA-N 1 2 423.579 1.843 40 70 HDIBLO Cc1ccc(C(=O)Nc2ccc(C(N)=O)cc2)cc1S(=O)(=O)N1CC[NH+](C)CC1 ZINC000216857786 568468455 /nfs/dbraw/zinc/46/84/55/568468455.db2.gz HYUHSAGJBJFQCO-UHFFFAOYSA-N 1 2 416.503 1.282 40 70 HDIBLO COc1ccccc1CNC(=O)c1ccc(CS(=O)(=O)N2CC[NH+](C)CC2)cc1 ZINC000216883270 568469042 /nfs/dbraw/zinc/46/90/42/568469042.db2.gz ANTDYJPAUBSCCK-UHFFFAOYSA-N 1 2 417.531 1.702 40 70 HDIBLO COc1ccc(C(=O)NCc2ccccc2)cc1S(=O)(=O)N1CC[NH+](C)CC1 ZINC000216783237 568467149 /nfs/dbraw/zinc/46/71/49/568467149.db2.gz PJTWNSOEDHMPKN-UHFFFAOYSA-N 1 2 403.504 1.561 40 70 HDIBLO Cc1ccc(C(=O)NCCc2ccccc2)cc1S(=O)(=O)N1CC[NH+](C)CC1 ZINC000216853861 568468318 /nfs/dbraw/zinc/46/83/18/568468318.db2.gz BBBKGRGWKHBQLV-UHFFFAOYSA-N 1 2 401.532 1.904 40 70 HDIBLO C[NH+]1CCN(S(=O)(=O)Cc2ccc(C(=O)NCc3ccc(F)cc3)cc2)CC1 ZINC000216888074 568469170 /nfs/dbraw/zinc/46/91/70/568469170.db2.gz YEAVVZSNCBJSDD-UHFFFAOYSA-N 1 2 405.495 1.833 40 70 HDIBLO COc1ccc(NC(=O)c2cc(S(=O)(=O)N3CC[NH+](C)CC3)ccc2OC)cc1 ZINC000216788039 568467483 /nfs/dbraw/zinc/46/74/83/568467483.db2.gz KRXCWORNPNNHBW-UHFFFAOYSA-N 1 2 419.503 1.892 40 70 HDIBLO Cc1ccc(C(=O)Nc2ccccc2C(N)=O)cc1S(=O)(=O)N1CC[NH+](C)CC1 ZINC000216857865 568468437 /nfs/dbraw/zinc/46/84/37/568468437.db2.gz DMLFGQFOCNDJCD-UHFFFAOYSA-N 1 2 416.503 1.282 40 70 HDIBLO Cc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1C(=O)Nc1ccc(C(N)=O)cc1 ZINC000216863932 568468623 /nfs/dbraw/zinc/46/86/23/568468623.db2.gz GZMQFPJVHGNWQP-UHFFFAOYSA-N 1 2 416.503 1.282 40 70 HDIBLO C[NH+]1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NCc3cccnc3)c2)CC1 ZINC000216877020 568468977 /nfs/dbraw/zinc/46/89/77/568468977.db2.gz AAGZECLVUGAIBF-UHFFFAOYSA-N 1 2 408.911 1.601 40 70 HDIBLO CCNS(=O)(=O)c1cc(C(=O)NCc2ccco2)ccc1N1CC[NH+](C)CC1 ZINC000216793047 568467536 /nfs/dbraw/zinc/46/75/36/568467536.db2.gz VVTWQSNRDYFGRY-UHFFFAOYSA-N 1 2 406.508 1.260 40 70 HDIBLO COc1ccccc1CN(C)C(=O)c1cccc(S(=O)(=O)N2CC[NH+](C)CC2)c1 ZINC000216868061 568468754 /nfs/dbraw/zinc/46/87/54/568468754.db2.gz CYHMYQDQZNLIQW-UHFFFAOYSA-N 1 2 417.531 1.904 40 70 HDIBLO