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@H](N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)NCC[NH+]1CCCC1)C(=O)NC)P(=O)([O-])[O-] ZINC000003927335 562930030 /nfs/dbraw/zinc/93/00/30/562930030.db2.gz JJXNAUYKULSHCX-XYJFISCASA-N -1 3 477.543 -0.263 1 0 JBAFHM CC(/C=C/C(=O)[N-]O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C\[C@@H](C)C(=O)c1ccc(N(C)C)cc1 ZINC000003963419 562931101 /nfs/dbraw/zinc/93/11/01/562931101.db2.gz YECWTLGLNDDPGE-YPBJGXFISA-N -1 3 464.515 -0.078 1 0 in-vitro JBAFHM Cc1nc(N)ccc1CNC(=O)[C@@H]1C=CCn2c(=O)n([C@@H](CNCc3ccccc3)C(=O)[O-])c(=O)n21 ZINC000013489359 562968534 /nfs/dbraw/zinc/96/85/34/562968534.db2.gz XEICZQXLAZIIGN-OALUTQOASA-N -1 3 493.524 -0.060 1 0 JBAFHM Cc1nc(N)ccc1CNC(=O)[C@H]1C=CCn2c(=O)n([C@@H](CNCc3ccccc3)C(=O)[O-])c(=O)n21 ZINC000013489360 562968588 /nfs/dbraw/zinc/96/85/88/562968588.db2.gz XEICZQXLAZIIGN-MOPGFXCFSA-N -1 3 493.524 -0.060 1 0 JBAFHM Cc1nc(N)ccc1CNC(=O)[C@@H]1C=CCn2c(=O)n([C@H](CNCc3ccccc3)C(=O)[O-])c(=O)n21 ZINC000013489361 562968566 /nfs/dbraw/zinc/96/85/66/562968566.db2.gz XEICZQXLAZIIGN-RBUKOAKNSA-N -1 3 493.524 -0.060 1 0 JBAFHM Cc1nc(N)ccc1CNC(=O)[C@H]1C=CCn2c(=O)n([C@H](CNCc3ccccc3)C(=O)[O-])c(=O)n21 ZINC000013489362 562968545 /nfs/dbraw/zinc/96/85/45/562968545.db2.gz XEICZQXLAZIIGN-RTBURBONSA-N -1 3 493.524 -0.060 1 0 JBAFHM Cn1cnc(S(=O)(=O)[N-][C@@H](CNC(=O)C[C@@H]2CC(c3ccc(C(N)=[NH2+])cc3)=NO2)C(=O)[O-])c1 ZINC000013796450 562993262 /nfs/dbraw/zinc/99/32/62/562993262.db2.gz PIOSSSBAYGKHPJ-ZFWWWQNUSA-N -1 3 477.503 -0.865 1 0 JBAFHM Cn1cnc(S(=O)(=O)[N-][C@@H](CNC(=O)C[C@H]2CC(c3ccc(C(N)=[NH2+])cc3)=NO2)C(=O)[O-])c1 ZINC000013796454 562993251 /nfs/dbraw/zinc/99/32/51/562993251.db2.gz PIOSSSBAYGKHPJ-HIFRSBDPSA-N -1 3 477.503 -0.865 1 0 JBAFHM CN(C)CC(=O)N1CCN(C)[C@@H](c2nc(C(=O)NCc3ccc(F)cc3)c([O-])c(=O)n2C)C1 ZINC000014979295 563010941 /nfs/dbraw/zinc/01/09/41/563010941.db2.gz LXKVCALFXHTWPA-MRXNPFEDSA-N -1 3 460.510 -0.068 1 0 JBAFHM CN(C)CC(=O)N1CCN(C)[C@H](c2nc(C(=O)NCc3ccc(F)cc3)c([O-])c(=O)n2C)C1 ZINC000014979298 563010868 /nfs/dbraw/zinc/01/08/68/563010868.db2.gz LXKVCALFXHTWPA-INIZCTEOSA-N -1 3 460.510 -0.068 1 0 JBAFHM CCOC(=O)Cc1nc2c(nc[n-]c2=O)n1[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000017260649 563013994 /nfs/dbraw/zinc/01/39/94/563013994.db2.gz OSPRMIGYTHGMMX-IZZHEETASA-N -1 3 480.430 -0.451 1 0 JBAFHM CC1(C)[C@H](C(=O)[O-])N2C(=O)[C@@H](Cc3cn(C[C@@H](N)Cc4ccc(O)cc4)nn3)[C@H]2S1(=O)=O ZINC000025963637 563020572 /nfs/dbraw/zinc/02/05/72/563020572.db2.gz NRHINWWLSKCJNI-OBZJAWTPSA-N -1 3 463.516 -0.459 1 0 JBAFHM CC1(C)[C@H](C(=O)[O-])N2C(=O)[C@@H](Cc3cn(C[C@H](N)Cc4ccc(O)cc4)nn3)[C@H]2S1(=O)=O ZINC000025963642 563020645 /nfs/dbraw/zinc/02/06/45/563020645.db2.gz NRHINWWLSKCJNI-GMLZMKKNSA-N -1 3 463.516 -0.459 1 0 JBAFHM COC(=O)[C@@H]1Cc2ccc(cc2)Oc2cc(ccc2[O-])C[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N1 ZINC000026502594 563029282 /nfs/dbraw/zinc/02/92/82/563029282.db2.gz AOGDXYUNJQNCJU-ULQDDVLXSA-N -1 3 470.482 -0.372 1 0 JBAFHM C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)[O-] ZINC000026645111 563031765 /nfs/dbraw/zinc/03/17/65/563031765.db2.gz UHIFRPLSXUZQAN-NTIKPUAMSA-N -1 3 488.545 -0.859 1 0 JBAFHM NC(=[NH2+])NCCCC[C@@H]1CC(C(=O)NC[C@H]([N-]S(=O)(=O)c2cccs2)C(=O)[O-])=NO1 ZINC000028012169 563054903 /nfs/dbraw/zinc/05/49/03/563054903.db2.gz JAUPIVHUZGHKEZ-PWSUYJOCSA-N -1 3 460.538 -0.606 1 0 JBAFHM NC(=[NH2+])NCCCC[C@H]1CC(C(=O)NC[C@H]([N-]S(=O)(=O)c2cccs2)C(=O)[O-])=NO1 ZINC000028012174 563054899 /nfs/dbraw/zinc/05/48/99/563054899.db2.gz JAUPIVHUZGHKEZ-JQWIXIFHSA-N -1 3 460.538 -0.606 1 0 JBAFHM NC(=[NH2+])NCCC[C@@H](NC(=O)Cn1cccc([N-]S(=O)(=O)Cc2ccccc2F)c1=O)C(=O)[O-] ZINC000028225740 563058139 /nfs/dbraw/zinc/05/81/39/563058139.db2.gz OFDAQIKHAJYTBV-MRXNPFEDSA-N -1 3 496.521 -0.238 1 0 in-vivo JBAFHM O=c1[n-]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(N3CCOCC3)N3CCOCC3)O2)cc1F ZINC000028234369 563058460 /nfs/dbraw/zinc/05/84/60/563058460.db2.gz FEMSUSPNACPVRN-RRFJBIMHSA-N -1 3 464.387 -0.887 1 0 JBAFHM CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)[O-] ZINC000028457014 563064235 /nfs/dbraw/zinc/06/42/35/563064235.db2.gz CXAQMRVFZJVQDQ-CAIZAGQASA-N -1 3 489.573 -0.606 1 0 JBAFHM NCc1ccc(Cl)cc1CNC(=O)CNC(=O)[C@@H](CCc1cccc[n+]1[O-])NC(=O)C(=O)[O-] ZINC000028706198 563075359 /nfs/dbraw/zinc/07/53/59/563075359.db2.gz VDJZDGBZCZVZJP-QGZVFWFLSA-N -1 3 477.905 -0.633 1 0 JBAFHM NCc1ccc(Cl)cc1CNC(=O)CNC(=O)[C@H](CCc1cccc[n+]1[O-])NC(=O)C(=O)[O-] ZINC000028706201 563075383 /nfs/dbraw/zinc/07/53/83/563075383.db2.gz VDJZDGBZCZVZJP-KRWDZBQOSA-N -1 3 477.905 -0.633 1 0 JBAFHM NCc1ccc(Cl)cc1CNC(=O)CNC(=O)[C@@H](CCc1cccc[n+]1[O-])NC(=O)CC(=O)[O-] ZINC000028706214 563075399 /nfs/dbraw/zinc/07/53/99/563075399.db2.gz XKFVFLKMBNKEGH-GOSISDBHSA-N -1 3 491.932 -0.243 1 0 JBAFHM NCc1ccc(Cl)cc1CNC(=O)CNC(=O)[C@H](CCc1cccc[n+]1[O-])NC(=O)CC(=O)[O-] ZINC000028706216 563075415 /nfs/dbraw/zinc/07/54/15/563075415.db2.gz XKFVFLKMBNKEGH-SFHVURJKSA-N -1 3 491.932 -0.243 1 0 JBAFHM NCc1ccc(Cl)cc1CNC(=O)CNC(=O)[C@@H](CCc1cccc[n+]1[O-])NCC(=O)[O-] ZINC000028706225 563075450 /nfs/dbraw/zinc/07/54/50/563075450.db2.gz PNVWMQMBULWKIM-GOSISDBHSA-N -1 3 463.922 -0.160 1 0 JBAFHM NCc1ccc(Cl)cc1CNC(=O)CNC(=O)[C@H](CCc1cccc[n+]1[O-])NCC(=O)[O-] ZINC000028706227 563075440 /nfs/dbraw/zinc/07/54/40/563075440.db2.gz PNVWMQMBULWKIM-SFHVURJKSA-N -1 3 463.922 -0.160 1 0 JBAFHM COc1cc([O-])cc(C)c1C(=O)O[C@@H]1[C@@H](CO)O[C@@H](Cn2ccc(=O)[nH]c2=O)[C@@H]1OC(C)=O ZINC000028973378 563089868 /nfs/dbraw/zinc/08/98/68/563089868.db2.gz NMEFMJWRPAEIMY-QGWWYQLQSA-N -1 3 464.427 -0.524 1 0 JBAFHM COc1cc([O-])cc(C)c1C(=O)O[C@@H]1[C@@H](CO)O[C@@H](Cn2ccc(=O)n(C)c2=O)[C@@H]1OC(C)=O ZINC000028973402 563089848 /nfs/dbraw/zinc/08/98/48/563089848.db2.gz WYWCAVROJFWLKL-ACZWYYKOSA-N -1 3 478.454 -0.513 1 0 JBAFHM CCCC1C(=O)N(CS(=O)(=O)[N-][C@@H](COCc2ccccc2)C(=O)OC)S(=O)(=O)N1C ZINC000029133057 563097474 /nfs/dbraw/zinc/09/74/74/563097474.db2.gz RVTCNQMWBIBTNH-HOTGVXAUSA-N -1 3 477.561 -0.191 1 0 JBAFHM CCCC1C(=O)N(CS(=O)(=O)[N-][C@@H](COCc2ccccc2)C(=O)OC)S(=O)(=O)N1C ZINC000029133059 563097450 /nfs/dbraw/zinc/09/74/50/563097450.db2.gz RVTCNQMWBIBTNH-JKSUJKDBSA-N -1 3 477.561 -0.191 1 0 JBAFHM O=C([O-])CNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNCCCc1ccc(O)cc1 ZINC000029389406 563101619 /nfs/dbraw/zinc/10/16/19/563101619.db2.gz HOWXIGKXDFQHPB-FQEVSTJZSA-N -1 3 470.526 -0.041 1 0 JBAFHM NC(=O)CC[C@H](N)C(=O)N[C@@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C1 ZINC000029469011 563104469 /nfs/dbraw/zinc/10/44/69/563104469.db2.gz SNMKYWAOQFAEFL-BMIGLBTASA-N -1 3 460.466 -0.144 1 0 JBAFHM NC(=O)CC[C@H](N)C(=O)N[C@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C1 ZINC000029469014 563104427 /nfs/dbraw/zinc/10/44/27/563104427.db2.gz SNMKYWAOQFAEFL-BONVTDFDSA-N -1 3 460.466 -0.144 1 0 JBAFHM COc1cc([C@H]2CC(=O)c3c([O-])cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)ccc1O ZINC000033832652 565108880 /nfs/dbraw/zinc/10/88/80/565108880.db2.gz KZQCCKUDYVSOLC-KXESONALSA-N -1 3 464.423 -0.008 1 0 biogenic,in-vitro JBAFHM CCNC(=O)C[C@H]1O[C@@H](n2cnc3c2[n-]cnc3=NNc2ccc(S(N)(=O)=O)cc2)[C@@H](O)[C@H]1O ZINC000034800603 563115292 /nfs/dbraw/zinc/11/52/92/563115292.db2.gz FJFFAMCWDIHKBJ-XXHPDZBISA-N -1 3 492.518 -0.942 1 0 JBAFHM CNC(=O)[C@H]1O[C@@H](n2cnc3c2ncnc3NCc2cc(Cl)ccc2OCC(=O)[O-])[C@H](O)[C@@H]1N ZINC000034800724 563115266 /nfs/dbraw/zinc/11/52/66/563115266.db2.gz QTAUUWSYRMVXFM-NCLAMWEWSA-N -1 3 491.892 -0.113 1 0 JBAFHM CC(=O)O[C@H]1[C@@H]2OC(=O)O[C@@]23c2cc4c(c([O-])c2C(=O)N[C@H]3[C@H](OC(C)=O)[C@@H]1OC(C)=O)OCO4 ZINC000035271843 563119676 /nfs/dbraw/zinc/11/96/76/563119676.db2.gz YDIABFWKWKIBIE-NGOAJHFWSA-N -1 3 493.377 -0.228 1 0 JBAFHM CC(=O)O[C@H]1[C@H](O)[C@H]2c3cc4c(c([O-])c3C(=O)N[C@H]2[C@H](OC(C)=O)[C@@H]1OC(C)=O)OCO4 ZINC000035272958 563119865 /nfs/dbraw/zinc/11/98/65/563119865.db2.gz MBONISDXOXLMBP-ZKDNILIJSA-N -1 3 451.384 -0.514 1 0 JBAFHM CCOC(=O)CCC(=O)O[C@H]1C[C@H](n2cc(I)c(=O)[n-]c2=O)O[C@@H]1CO ZINC000045255952 563182631 /nfs/dbraw/zinc/18/26/31/563182631.db2.gz UHBGEZFRJRDJQZ-HBNTYKKESA-N -1 3 482.227 -0.324 1 0 JBAFHM N[C@@H](Cc1c[nH]cn1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-] ZINC000045388190 563194694 /nfs/dbraw/zinc/19/46/94/563194694.db2.gz WSJKOEKHTZIDKD-FHWLQOOXSA-N -1 3 451.487 -0.232 1 0 JBAFHM N[C@@H](Cc1c[nH]cn1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-] ZINC000045388190 563194693 /nfs/dbraw/zinc/19/46/93/563194693.db2.gz WSJKOEKHTZIDKD-FHWLQOOXSA-N -1 3 451.487 -0.232 1 0 JBAFHM CCNC(=O)C[C@H]1O[C@H](n2cnc3c2[n-]cnc3=NNc2ccc(S(N)(=O)=O)cc2)[C@@H](O)[C@H]1O ZINC000049114273 563202747 /nfs/dbraw/zinc/20/27/47/563202747.db2.gz FJFFAMCWDIHKBJ-OYWVLEMYSA-N -1 3 492.518 -0.942 1 0 JBAFHM COC(=O)c1ccc(O)c(O[C@@H]2O[C@H](COC(=O)c3ccc([O-])cc3)[C@@H](O)[C@H](O)[C@H]2O)c1 ZINC000059588288 560082653 /nfs/dbraw/zinc/08/26/53/560082653.db2.gz FBQCLBJQRYAZAQ-ZIKOTGLESA-N -1 3 450.396 -0.072 1 0 biogenic,in-vitro JBAFHM C[C@@H]1C[C@@H](OC(=O)c2ccc([O-])cc2)[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12 ZINC000095911968 560055052 /nfs/dbraw/zinc/05/50/52/560055052.db2.gz BZADHKDJEBBARE-JFZIBLGGSA-N -1 3 452.456 -0.124 1 0 biogenic,in-vitro JBAFHM COC(=O)[C@H]1[C@H](C)[C@@H](O[C@H]2O[C@H](COC(=O)c3ccc([O-])cc3)[C@H](O)[C@@H](O)[C@H]2O)C[C@@H]1CCO ZINC000095914085 560056141 /nfs/dbraw/zinc/05/61/41/560056141.db2.gz YWAHXQYWDGPZSH-WDCXCPAYSA-N -1 3 484.498 -0.431 1 0 biogenic,in-vitro JBAFHM C[C@@H]1[C@@H](O[C@H]2O[C@H](COC(=O)c3ccc([O-])cc3)[C@H](O)[C@@H](O)[C@H]2O)C[C@@H]2CCOC(=O)[C@H]12 ZINC000095914086 560056118 /nfs/dbraw/zinc/05/61/18/560056118.db2.gz DEDRXCYIYLIKTC-GTYBQYFXSA-N -1 3 452.456 -0.039 1 0 biogenic,in-vitro JBAFHM O=C(NCCN1CCOCC1)c1cnc2ccc(S(=O)(=O)N3CCOCC3)cc2c1[O-] ZINC000013133553 562961555 /nfs/dbraw/zinc/96/15/55/562961555.db2.gz QOZRXXQPZZJHJQ-UHFFFAOYSA-N -1 3 450.517 -0.389 3 0 JBAFHM