smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=S(=O)(Nc1cccc(C2=[NH+]CCN2)c1)c1cccc2c1cccc2S(=O)(=O)Nc1cccc(C2=[NH+]CCN2)c1 ZINC000001670607 551688604 /nfs/dbraw/zinc/68/86/04/551688604.db2.gz BLOVDEFOTHGANO-UHFFFAOYSA-N 2 0 574.688 3.141 40 0 KGABRP O=S(=O)(Nc1ccc(C2=[NH+]CCN2)cc1)c1ccc2c(cccc2S(=O)(=O)Nc2ccc(C3=[NH+]CCN3)cc2)c1 ZINC000001670608 551688613 /nfs/dbraw/zinc/68/86/13/551688613.db2.gz JYFPXJARYTUFIS-UHFFFAOYSA-N 2 0 574.688 3.141 40 0 KGABRP O=S(=O)(Nc1cccc(C2=[NH+]CCN2)c1)c1ccc2c(cccc2S(=O)(=O)Nc2cccc(C3=[NH+]CCN3)c2)c1 ZINC000001670609 551688546 /nfs/dbraw/zinc/68/85/46/551688546.db2.gz IAHOBEQSPQESET-UHFFFAOYSA-N 2 0 574.688 3.141 40 0 KGABRP O=C1c2cccc3cccc(c32)C(=O)N1CC[NH2+]CCC[NH2+]CCN1C(=O)c2cccc3cccc(c32)C1=O ZINC000003811313 552418631 /nfs/dbraw/zinc/41/86/31/552418631.db2.gz QUNOQBDEVTWCTA-UHFFFAOYSA-N 2 0 520.589 3.455 40 0 in-man KGABRP CC(C)OCCC[NH2+]CC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)C[NH2+]CCCOC(C)C)cc2)cc1 ZINC000004783078 552481912 /nfs/dbraw/zinc/48/19/12/552481912.db2.gz MMEYZHIPSMNYDE-UHFFFAOYSA-N 2 0 562.733 3.206 40 0 KGABRP CN(c1ccc(C2=[NH+]CCN2)cc1)S(=O)(=O)c1cccc2c1cccc2S(=O)(=O)N(C)c1ccc(C2=[NH+]CCN2)cc1 ZINC000004783465 552481942 /nfs/dbraw/zinc/48/19/42/552481942.db2.gz NDEJYLLWPKZMNO-UHFFFAOYSA-N 2 0 602.742 3.190 40 0 KGABRP CNC(=O)c1ccc(NC(=O)Nc2cccc(C3=[NH+]CCN3)c2)cc1NC(=O)Nc1cccc(C2=[NH+]CCN2)c1 ZINC000004899956 552489269 /nfs/dbraw/zinc/48/92/69/552489269.db2.gz ODWLIVRKLATSTN-UHFFFAOYSA-N 2 0 539.600 3.034 40 0 KGABRP CC(C)NC(=O)c1cc(NC(=O)c2ccc(C(=O)Nc3cc(C(=O)NC(C)C)cc(C4=[NH+]CCN4)c3)cc2)cc(C2=[NH+]CCN2)c1 ZINC000004945802 552490095 /nfs/dbraw/zinc/49/00/95/552490095.db2.gz DQMALXXPRJLCBA-UHFFFAOYSA-N 2 0 622.730 3.167 40 0 KGABRP COc1cc2c(cc1OC)[C@H]1CC3(C[C@H]4c5cc(OC)c(OC)cc5CC[NH+]4C[C@H]3CO)[C@@H](CO)C[N@H+]1CC2 ZINC000004972685 552490854 /nfs/dbraw/zinc/49/08/54/552490854.db2.gz QJHZBKCUEXKPSQ-KVBKHCHESA-N 2 0 538.685 3.230 40 0 KGABRP COc1cc2c(cc1OC)[C@H]1CC3(C[C@@H]4c5cc(OC)c(OC)cc5CC[N@@H+]4C[C@@H]3CO)[C@H](CO)C[NH+]1CC2 ZINC000004972686 552490904 /nfs/dbraw/zinc/49/09/04/552490904.db2.gz QJHZBKCUEXKPSQ-UEXFBOQBSA-N 2 0 538.685 3.230 40 0 KGABRP COc1cc2c(cc1OC)[C@@H]1CC3(C[C@H]4c5cc(OC)c(OC)cc5CC[N@@H+]4C[C@@H]3CO)[C@H](CO)C[NH+]1CC2 ZINC000004972687 552490868 /nfs/dbraw/zinc/49/08/68/552490868.db2.gz QJHZBKCUEXKPSQ-BRRXSZCWSA-N 2 0 538.685 3.230 40 0 KGABRP COc1cc2c(cc1OC)[C@H]1CC3(C[C@H]4c5cc(OC)c(OC)cc5CC[NH+]4C[C@@H]3CO)[C@H](CO)C[N@H+]1CC2 ZINC000004972688 552490889 /nfs/dbraw/zinc/49/08/89/552490889.db2.gz QJHZBKCUEXKPSQ-DBEGSYSXSA-N 2 0 538.685 3.230 40 0 KGABRP CC[NH+](CC)CCCNC(=S)N(CCC[NH+](CC)CC)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000006193050 552564866 /nfs/dbraw/zinc/56/48/66/552564866.db2.gz ZPZKOSKPFVVYMR-UHFFFAOYSA-N 2 0 517.740 3.440 40 0 KGABRP CC[NH+](CC)CCCNC(=S)N(CCC[NH+](CC)CC)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 ZINC000006193051 552564888 /nfs/dbraw/zinc/56/48/88/552564888.db2.gz RABHJDFKBZLALF-UHFFFAOYSA-N 2 0 503.713 3.397 40 0 KGABRP CC[NH+](CC)CCCNC(=S)N(CC[NH+](CC)CC)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000006193085 552564891 /nfs/dbraw/zinc/56/48/91/552564891.db2.gz CFDHAZXGPQYDFZ-UHFFFAOYSA-N 2 0 503.713 3.050 40 0 KGABRP O=C(C[C@@H]1CC[NH2+]C[C@@H]1Cc1cc(C[NH+]2CCCCC2)on1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 ZINC000031153361 553861127 /nfs/dbraw/zinc/86/11/27/553861127.db2.gz QEBJUYRPBPVXKT-VXKWHMMOSA-N 2 0 520.678 3.326 40 0 biogenic,in-vitro KGABRP CN(C)c1ccc(NC(=S)NC[C@H]2C[C@@H]3CCN2C[C@@H]3C[N@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)cc1 ZINC000067870840 554534089 /nfs/dbraw/zinc/53/40/89/554534089.db2.gz NEAZVCFXRYQFAR-FMLGWJCWSA-N 2 0 520.747 3.030 40 0 biogenic,in-vitro KGABRP CC1CC[NH+](C[C@@H](O)COc2ccc(S(=O)(=O)c3ccc(OC[C@H](O)C[NH+]4CCC(C)CC4)cc3)cc2)CC1 ZINC000101210492 554679334 /nfs/dbraw/zinc/67/93/34/554679334.db2.gz BSNIHDRWOGMKQA-CLJLJLNGSA-N 2 0 560.757 3.463 40 0 KGABRP CC1CC[NH+](C[C@H](O)COc2ccc(S(=O)(=O)c3ccc(OC[C@@H](O)C[NH+]4CCC(C)CC4)cc3)cc2)CC1 ZINC000101210494 554679247 /nfs/dbraw/zinc/67/92/47/554679247.db2.gz BSNIHDRWOGMKQA-UIOOFZCWSA-N 2 0 560.757 3.463 40 0 KGABRP COc1cc(NC(=O)[C@H](CCCC(N)=[NH2+])NC(=O)[C@H](CCCC(N)=[NH2+])NC(=O)[C@H](C)NC(=O)OCc2ccccc2)cc2ccccc21 ZINC000150350516 571461934 /nfs/dbraw/zinc/46/19/34/571461934.db2.gz CLLDYULOFWTJBM-PUUVEUEGSA-N 2 0 660.776 3.284 40 0 KGABRP O=C(Nc1ccc(C2=[NH+]CCN2)cc1)c1cc(C(=O)Nc2ccc(C3=[NH+]CCN3)cc2)cc(C(=O)Nc2ccc(C3=[NH+]CCN3)cc2)c1 ZINC000150481951 571512977 /nfs/dbraw/zinc/51/29/77/571512977.db2.gz MFIIVKSUQLIWKT-UHFFFAOYSA-N 3 0 639.720 3.493 40 0 KGABRP O=C(C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1C[N@@H+](C1CCCC1)CC2=O)NCC[NH+]1CCCC1 ZINC000253395848 572283858 /nfs/dbraw/zinc/28/38/58/572283858.db2.gz CPQBKVSNOGRMEJ-DBFYEMIUSA-N 2 0 508.707 3.447 40 0 KGABRP COC(=O)C1=C2Nc3ccccc3[C@]23CC[N@@H+]2[C@H]3[C@@]3(CCO[C@H]3[C@@]3(C[C@@H]4C[C@]56CCO[C@@H]5CC[NH+]5CC[C@]7(c8cccc(OC)c8N(C3)[C@]47O)[C@H]56)[C@H]2O)C1 ZINC000257439709 572322470 /nfs/dbraw/zinc/32/24/70/572322470.db2.gz HUWNUSVUJDHPHX-KGGSUNSYSA-N 2 0 734.894 3.481 40 0 KGABRP COC(=O)C1=C2Nc3ccccc3[C@]23CC[N@@H+]2[C@@H]3[C@@]3(CCO[C@H]3[C@@]3(C[C@@H]4C[C@]56CCO[C@@H]5CC[NH+]5CC[C@]7(c8cccc(OC)c8N(C3)[C@]47O)[C@H]56)[C@H]2O)C1 ZINC000257439710 572322440 /nfs/dbraw/zinc/32/24/40/572322440.db2.gz HUWNUSVUJDHPHX-MEEXXBSSSA-N 2 0 734.894 3.481 40 0 KGABRP COC(=O)C1=C2Nc3ccccc3[C@]23CC[N@@H+]2[C@H]3[C@]3(CCO[C@H]3[C@@]3(C[C@@H]4C[C@]56CCO[C@@H]5CC[NH+]5CC[C@]7(c8cccc(OC)c8N(C3)[C@]47O)[C@H]56)[C@H]2O)C1 ZINC000257439711 572322451 /nfs/dbraw/zinc/32/24/51/572322451.db2.gz HUWNUSVUJDHPHX-OIXOIYOKSA-N 2 0 734.894 3.481 40 0 KGABRP COC(=O)C1=C2Nc3ccccc3[C@]23CC[N@@H+]2[C@@H]3[C@]3(CCO[C@H]3[C@@]3(C[C@@H]4C[C@]56CCO[C@@H]5CC[NH+]5CC[C@]7(c8cccc(OC)c8N(C3)[C@]47O)[C@H]56)[C@H]2O)C1 ZINC000257439712 572322464 /nfs/dbraw/zinc/32/24/64/572322464.db2.gz HUWNUSVUJDHPHX-XCRNXLACSA-N 2 0 734.894 3.481 40 0 KGABRP C[N@@H+]1[C@@H](c2ccccc2)C[C@]2(C)[C@H]1CCC[C@@H]([NH2+]Cc1ccc(OCC(=O)N3CCOCC3)cc1)[C@@H]2O ZINC000585270134 1059088903 /nfs/dbraw/zinc/08/89/03/1059088903.db2.gz GNWXBVGNGKPBEI-SAVSGNLNSA-N 2 0 507.675 3.379 40 0 KGABRP CCc1nccn1CCCOc1ccc(CN2CCN(C(=O)COC)C[C@@](O)(COc3ccc(C)cc3)C2)cc1OC ZINC000585270318 1059087568 /nfs/dbraw/zinc/08/75/68/1059087568.db2.gz BLZAUZFWLIOMBG-JGCGQSQUSA-N 2 0 580.726 3.332 40 0 KGABRP CCc1nccn1CCCOc1ccc(CN2CCN(C(=O)COC)C[C@](O)(COc3ccc(C)cc3)C2)cc1OC ZINC000585270324 1059088033 /nfs/dbraw/zinc/08/80/33/1059088033.db2.gz BLZAUZFWLIOMBG-YTTGMZPUSA-N 2 0 580.726 3.332 40 0 KGABRP COc1cc(C[NH+]2CCC3(CC2)C[C@H](N(C)C(=O)OC(C)(C)C)[C@@](C)(O)CO3)ccc1OCC[NH+](C)C ZINC000585272924 1059089433 /nfs/dbraw/zinc/08/94/33/1059089433.db2.gz NLWSTRROCPBNNK-IGKIAQTJSA-N 2 0 521.699 3.377 40 0 KGABRP COc1cc(C[N@@H+]2C[C@H](O)[C@@H](N3CCN(c4ccccc4)CC3)C2)ccc1OCC[NH+]1CCC(C)CC1 ZINC000585273035 1059090213 /nfs/dbraw/zinc/09/02/13/1059090213.db2.gz OUILVJFELVXGHD-NSOVKSMOSA-N 2 0 508.707 3.173 40 0 KGABRP CCOc1ccc(C[NH+]2CCC(Nc3ncnc4sc(C(=O)N5CCOCC5)c(C)c43)CC2)cc1C[NH+](C)C ZINC000585293165 1059119383 /nfs/dbraw/zinc/11/93/83/1059119383.db2.gz RORPYGHOMJVNFL-UHFFFAOYSA-N 2 0 552.745 3.431 40 0 KGABRP Cc1c(C(=O)N2CCCC2)sc2ncnc(NC3CC[NH+](Cc4ccc(OCCN5CC[NH+](C)CC5)cc4)CC3)c12 ZINC000585293697 1059539771 /nfs/dbraw/zinc/53/97/71/1059539771.db2.gz KFKPUOOHJUAGLL-UHFFFAOYSA-N 2 0 577.799 3.360 40 0 KGABRP O=C(C[C@@H]1CCN2C[C@@H]1C=CCOc1ccccc1C[N@@H+](C1CCCC1)CC2=O)NCC[NH+]1CCCC1 ZINC000958317679 1060003660 /nfs/dbraw/zinc/00/36/60/1060003660.db2.gz CPQBKVSNOGRMEJ-DQEYMECFSA-N 2 0 508.707 3.447 40 0 KGABRP