smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)[NH2+]CCCNCC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)C[NH2+]CCC[NH2+]C(C)C)cc2)cc1 ZINC000004783174 552481877 /nfs/dbraw/zinc/48/18/77/552481877.db2.gz YSYVCYYSMXMHQH-UHFFFAOYSA-N 3 2 560.765 2.352 40 0 KEABLP CC(C)[NH2+]CCC[NH2+]CC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)C[NH2+]CCC[NH2+]C(C)C)cc2)cc1 ZINC000004783174 552481875 /nfs/dbraw/zinc/48/18/75/552481875.db2.gz YSYVCYYSMXMHQH-UHFFFAOYSA-N 4 2 560.765 2.352 40 0 KEABLP CC[NH+](CC)CCCNC(=S)N(CC[NH+]1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000006193100 552565172 /nfs/dbraw/zinc/56/51/72/552565172.db2.gz YWLXOMDIEUGIIC-UHFFFAOYSA-N 2 2 517.696 2.040 40 0 KEABLP CC(C)(NC(=O)NCCC[NH+]1CCOCC1)c1cccc(C(C)(C)NC(=O)NCCC[NH+]2CCOCC2)c1 ZINC000016323368 553560467 /nfs/dbraw/zinc/56/04/67/553560467.db2.gz RNJGJHBPTLXVDM-UHFFFAOYSA-N 2 2 532.730 2.200 40 0 KEABLP Cc1cc(C)c2[nH]c(=O)c(CN(CCC[NH+]3CCOCC3)C(=S)NCCC[NH+]3CCOCC3)cc2c1 ZINC000019823255 553620678 /nfs/dbraw/zinc/62/06/78/553620678.db2.gz HELMARADLFEDNH-UHFFFAOYSA-N 2 2 515.724 2.266 40 0 KEABLP Cc1cc2cc(CN(CC[NH+]3CCOCC3)C(=S)NCCC[NH+]3CCOCC3)c(=O)[nH]c2cc1Cl ZINC000019823358 553620620 /nfs/dbraw/zinc/62/06/20/553620620.db2.gz HFBSWTCNAISHNG-UHFFFAOYSA-N 2 2 522.115 2.221 40 0 KEABLP Cc1ccc2cc(CN(CCC[NH+]3CCOCC3)C(=S)NCCC[NH+]3CCOCC3)c(=O)[nH]c2c1C ZINC000019823513 553620707 /nfs/dbraw/zinc/62/07/07/553620707.db2.gz CNWYJDYKCQHKIB-UHFFFAOYSA-N 2 2 515.724 2.266 40 0 KEABLP Cc1ccc(C)c2[nH]c(=O)c(CN(CCC[NH+]3CCOCC3)C(=S)NCCC[NH+]3CCOCC3)cc12 ZINC000019824197 553620526 /nfs/dbraw/zinc/62/05/26/553620526.db2.gz QUBLXFLOHGBVAD-UHFFFAOYSA-N 2 2 515.724 2.266 40 0 KEABLP Cc1cc2cc(CN(CCC[NH+]3CCOCC3)C(=S)NCCC[NH+]3CCOCC3)c(=O)[nH]c2cc1C ZINC000019824357 553620917 /nfs/dbraw/zinc/62/09/17/553620917.db2.gz HIQJAEFPDITJOU-UHFFFAOYSA-N 2 2 515.724 2.266 40 0 KEABLP CCOc1ccc2[nH]c(=O)c(CN(CCC[NH+]3CCOCC3)C(=S)NCCC[NH+]3CCOCC3)cc2c1 ZINC000019824548 553620867 /nfs/dbraw/zinc/62/08/67/553620867.db2.gz WBPZLKHYOHYWSB-UHFFFAOYSA-N 2 2 531.723 2.048 40 0 KEABLP CC(=O)N1CCC([NH2+][C@H]2CC(C)(C)[C@@H]3C[C@@](C)(O)CC[C@]23CCC(=O)NCC[NH+]2CCOCC2)CC1 ZINC000020464601 291732812 /nfs/dbraw/zinc/73/28/12/291732812.db2.gz JYUPGHOTRBUGCG-LSGCGUROSA-N 2 2 506.732 2.152 40 0 biogenic,in-vitro KEABLP C[NH+]1CCN(C(=O)C(Sc2nc(-c3cccs3)cc(C(F)(F)F)n2)C(=O)N2CC[NH+](C)CC2)CC1 ZINC000104864723 571387029 /nfs/dbraw/zinc/38/70/29/571387029.db2.gz GWLKYQDSVDZCCV-UHFFFAOYSA-N 2 2 528.626 2.233 40 0 KEABLP C[NH+]1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NCc3ccc(C[NH+]4CCOCC4)cc3)c2)CC1 ZINC000224577105 571578651 /nfs/dbraw/zinc/57/86/51/571578651.db2.gz OQXRMBDIXSTIDR-UHFFFAOYSA-N 2 2 507.056 2.038 40 0 KEABLP C[NH+]1CCN(C(=O)C[C@@H]2CCN3C[C@@H]2/C=C\COc2ccccc2C[N@H+](C2CCOCC2)CC3=O)CC1 ZINC000253402430 572285588 /nfs/dbraw/zinc/28/55/88/572285588.db2.gz OIGVPCQQYKLHBE-GZFNGCIPSA-N 2 2 510.679 2.245 40 0 KEABLP C[NH+]1CCN(C(=O)C[C@@H]2CCN3C[C@@H]2/C=C\COc2ccccc2C[N@@H+](C2CCOCC2)CC3=O)CC1 ZINC000253402430 572285587 /nfs/dbraw/zinc/28/55/87/572285587.db2.gz OIGVPCQQYKLHBE-GZFNGCIPSA-N 2 2 510.679 2.245 40 0 KEABLP O=c1cc(C[N@@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)oc(CN2CC[NH+](CCOc3ccc(F)cc3)CC2)c1O ZINC000257199307 572306297 /nfs/dbraw/zinc/30/62/97/572306297.db2.gz YZJBUJCGVCNPKH-FCHUYYIVSA-N 2 2 550.631 2.462 40 0 KEABLP O=c1cc(C[N@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)oc(CN2CC[NH+](CCOc3ccc(F)cc3)CC2)c1O ZINC000257199307 572306296 /nfs/dbraw/zinc/30/62/96/572306296.db2.gz YZJBUJCGVCNPKH-FCHUYYIVSA-N 2 2 550.631 2.462 40 0 KEABLP COc1ccc(C[N@H+]2CCO[C@](COc3ccc(F)cc3)(CC(=O)N3CC[NH+](C)CC3)C2)cc1CO ZINC000257219593 572308266 /nfs/dbraw/zinc/30/82/66/572308266.db2.gz DHINUPDIJUOIOT-HHHXNRCGSA-N 2 2 501.599 2.141 40 0 KEABLP COc1ccc(C[N@@H+]2CCO[C@](COc3ccc(F)cc3)(CC(=O)N3CC[NH+](C)CC3)C2)cc1CO ZINC000257219593 572308264 /nfs/dbraw/zinc/30/82/64/572308264.db2.gz DHINUPDIJUOIOT-HHHXNRCGSA-N 2 2 501.599 2.141 40 0 KEABLP COc1ccc(C[N@H+]2CCO[C@@](COc3ccc(F)cc3)(CC(=O)N3CC[NH+](C)CC3)C2)cc1CO ZINC000257219594 572308287 /nfs/dbraw/zinc/30/82/87/572308287.db2.gz DHINUPDIJUOIOT-MHZLTWQESA-N 2 2 501.599 2.141 40 0 KEABLP COc1ccc(C[N@@H+]2CCO[C@@](COc3ccc(F)cc3)(CC(=O)N3CC[NH+](C)CC3)C2)cc1CO ZINC000257219594 572308286 /nfs/dbraw/zinc/30/82/86/572308286.db2.gz DHINUPDIJUOIOT-MHZLTWQESA-N 2 2 501.599 2.141 40 0 KEABLP O=C(Cn1c[n+](N[N+](=O)[O-])cn1)N1CC[C@@H]2[C@H](C1)[C@@H](c1ccc(F)cc1F)C[N@H+]2Cc1ccc(Cl)cc1 ZINC000257279365 572313788 /nfs/dbraw/zinc/31/37/88/572313788.db2.gz OGGKXXHNLUIRNC-MQSCRBSSSA-N 2 2 532.959 2.354 40 0 KEABLP O=C(Cn1c[n+](N[N+](=O)[O-])cn1)N1CC[C@@H]2[C@H](C1)[C@@H](c1ccc(F)cc1F)C[N@@H+]2Cc1ccc(Cl)cc1 ZINC000257279365 572313787 /nfs/dbraw/zinc/31/37/87/572313787.db2.gz OGGKXXHNLUIRNC-MQSCRBSSSA-N 2 2 532.959 2.354 40 0 KEABLP C[NH+]1CCN(C(=O)C[C@H]2CN(C(=O)CCn3cc[nH+]c3)CC[C@@H]2Oc2cccc(Br)c2)CC1 ZINC000257283034 572314189 /nfs/dbraw/zinc/31/41/89/572314189.db2.gz OWMUZQBIDKQPGC-UGKGYDQZSA-N 2 2 518.456 2.496 40 0 KEABLP CC[NH+]1CCN(CC(=O)N2CCC[C@@](COc3cccc(Cl)c3)(CC(=O)N3CC[NH+](C)CC3)C2)CC1 ZINC000257308477 572316711 /nfs/dbraw/zinc/31/67/11/572316711.db2.gz TWVXBZUTERGFAF-HHHXNRCGSA-N 2 2 520.118 2.129 40 0 KEABLP CC[NH+]1CCN(CC(=O)N2CCC[C@](COc3cccc(Cl)c3)(CC(=O)N3CC[NH+](C)CC3)C2)CC1 ZINC000257308478 572316719 /nfs/dbraw/zinc/31/67/19/572316719.db2.gz TWVXBZUTERGFAF-MHZLTWQESA-N 2 2 520.118 2.129 40 0 KEABLP CC[NH+]1CCN(CC(=O)N2CCC(COc3cccc(Cl)c3)(CC(=O)N3CC[NH+](C)CC3)CC2)CC1 ZINC000257329933 572318774 /nfs/dbraw/zinc/31/87/74/572318774.db2.gz XMCHKDMWGSVHJC-UHFFFAOYSA-N 2 2 520.118 2.129 40 0 KEABLP CS(=O)(=O)c1ccc(C[NH2+][C@H]2CO[C@@H](C[NH+]3CCN(c4cccc(C(F)(F)F)c4)CC3)[C@@H]2O)cc1 ZINC000514288398 560035053 /nfs/dbraw/zinc/03/50/53/560035053.db2.gz CLNWIEYSCRBWOL-RJGXRXQPSA-N 2 2 513.582 2.149 40 0 biogenic,in-vitro KEABLP COCC(=O)N1CC[N@@H+](Cc2ccc(OCCn3cc[nH+]c3C)cc2)C[C@](O)(COc2ccccc2)C1 ZINC000585274660 1066220313 /nfs/dbraw/zinc/22/03/13/1066220313.db2.gz YBHLGDNARSPWIR-MUUNZHRXSA-N 2 2 508.619 2.371 40 0 KEABLP COCC(=O)N1CC[N@H+](Cc2ccc(OCCn3cc[nH+]c3C)cc2)C[C@](O)(COc2ccccc2)C1 ZINC000585274660 1066220308 /nfs/dbraw/zinc/22/03/08/1066220308.db2.gz YBHLGDNARSPWIR-MUUNZHRXSA-N 2 2 508.619 2.371 40 0 KEABLP COCC(=O)N1CC[N@@H+](Cc2ccc(OCCn3cc[nH+]c3C)cc2)C[C@@](O)(COc2ccccc2)C1 ZINC000585274661 1066220123 /nfs/dbraw/zinc/22/01/23/1066220123.db2.gz YBHLGDNARSPWIR-NDEPHWFRSA-N 2 2 508.619 2.371 40 0 KEABLP COCC(=O)N1CC[N@H+](Cc2ccc(OCCn3cc[nH+]c3C)cc2)C[C@@](O)(COc2ccccc2)C1 ZINC000585274661 1066220116 /nfs/dbraw/zinc/22/01/16/1066220116.db2.gz YBHLGDNARSPWIR-NDEPHWFRSA-N 2 2 508.619 2.371 40 0 KEABLP Cc1[nH+]ccn1CCC(=O)N1CCO[C@](COc2ccc(Cl)c(C)c2)(CC(=O)N2CC[NH+](C)CC2)C1 ZINC000585286312 1066228147 /nfs/dbraw/zinc/22/81/47/1066228147.db2.gz NYQOOHAGHCZWND-AREMUKBSSA-N 2 2 518.058 2.384 40 0 KEABLP Cc1[nH+]ccn1CCC(=O)N1CCO[C@@](COc2ccc(Cl)c(C)c2)(CC(=O)N2CC[NH+](C)CC2)C1 ZINC000585286325 1066228673 /nfs/dbraw/zinc/22/86/73/1066228673.db2.gz NYQOOHAGHCZWND-SANMLTNESA-N 2 2 518.058 2.384 40 0 KEABLP C[NH+]1CCN(C(=O)C[C@@H]2CCN3C[C@@H]2C=CCOc2ccccc2C[N@H+](C2CCOCC2)CC3=O)CC1 ZINC000958317798 1066418696 /nfs/dbraw/zinc/41/86/96/1066418696.db2.gz OIGVPCQQYKLHBE-ZEQRLZLVSA-N 2 2 510.679 2.245 40 0 KEABLP C[NH+]1CCN(C(=O)C[C@@H]2CCN3C[C@@H]2C=CCOc2ccccc2C[N@@H+](C2CCOCC2)CC3=O)CC1 ZINC000958317798 1066418686 /nfs/dbraw/zinc/41/86/86/1066418686.db2.gz OIGVPCQQYKLHBE-ZEQRLZLVSA-N 2 2 510.679 2.245 40 0 KEABLP