smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(C[C@@H]1C(=O)NCC[N@H+]1Cc1cccc(Oc2ccccc2)c1)NCCc1ccccn1 ZINC000012448724 527100024 /nfs/dbraw/zinc/10/00/24/527100024.db2.gz VHOAMLFVCBBBIP-XMMPIXPASA-N 1 2 444.535 2.923 10 0 IFAELO O=C(C[C@@H]1C(=O)NCC[N@@H+]1Cc1cccc(Oc2ccccc2)c1)NCCc1ccccn1 ZINC000012448724 527100030 /nfs/dbraw/zinc/10/00/30/527100030.db2.gz VHOAMLFVCBBBIP-XMMPIXPASA-N 1 2 444.535 2.923 10 0 IFAELO O=C(CN1CCCC1)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)C[NH+]3CCCC3)ccc1-2 ZINC000031516258 563083384 /nfs/dbraw/zinc/08/33/84/563083384.db2.gz ATLYGFRYSRSZPB-UHFFFAOYSA-N 1 2 432.524 2.967 10 0 IFAELO O=C(N1CCN(c2cccc[nH+]2)CC1)[C@]1(O)c2ccccc2NC(=O)N1c1ccccc1 ZINC000003037522 132260791 /nfs/dbraw/zinc/26/07/91/132260791.db2.gz RJTBJHVNRWAVCM-XMMPIXPASA-N 1 2 429.480 2.628 10 0 IFAELO Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CC[NH+](C)CC3)ccc2F)cc1Cl ZINC000035146184 525233365 /nfs/dbraw/zinc/23/33/65/525233365.db2.gz AKANLAMFAFVMLM-UHFFFAOYSA-N 1 2 425.913 2.976 10 0 IFAELO COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc(OC)cc2OC)C[N@@H+]1Cc1cc(C)ccc1C ZINC000014958676 563015991 /nfs/dbraw/zinc/01/59/91/563015991.db2.gz TUCGKUIKEQZGDN-NQIIRXRSSA-N 1 2 426.513 2.867 10 0 IFAELO COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc(OC)cc2OC)C[N@H+]1Cc1cc(C)ccc1C ZINC000014958676 563015992 /nfs/dbraw/zinc/01/59/92/563015992.db2.gz TUCGKUIKEQZGDN-NQIIRXRSSA-N 1 2 426.513 2.867 10 0 IFAELO O=C(Nc1cccc(C(=O)NCC[NH+]2CCOCC2)c1)NC12CC3CC(CC(C3)C1)C2 ZINC000049088076 563137958 /nfs/dbraw/zinc/13/79/58/563137958.db2.gz SJNAYVPVMPRKLT-UHFFFAOYSA-N 1 2 426.561 2.839 10 0 IFAELO CCOc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2N2CCC[N@H+](C)CC2)cc1 ZINC000003429595 569450740 /nfs/dbraw/zinc/45/07/40/569450740.db2.gz LOGFDRUEUKEGPJ-UHFFFAOYSA-N 1 2 441.557 2.971 10 0 IFAELO CCOc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2N2CCC[N@@H+](C)CC2)cc1 ZINC000003429595 569450741 /nfs/dbraw/zinc/45/07/41/569450741.db2.gz LOGFDRUEUKEGPJ-UHFFFAOYSA-N 1 2 441.557 2.971 10 0 IFAELO CCOC(=O)c1n[nH]cc1C[NH+]1CCC(Cc2cccc(OC)c2)(C(=O)OCC)CC1 ZINC000012431325 521370709 /nfs/dbraw/zinc/37/07/09/521370709.db2.gz MUXBEUUHBAUIOJ-UHFFFAOYSA-N 1 2 429.517 2.983 10 0 IFAELO CCn1ccnc1CNC(=O)C[C@@H]1C(=O)NCC[N@H+]1Cc1ccc(-c2ccccc2)cc1 ZINC000012445182 523539790 /nfs/dbraw/zinc/53/97/90/523539790.db2.gz KAEZPCHOJLTKSX-JOCHJYFZSA-N 1 2 431.540 2.577 10 0 IFAELO CCn1ccnc1CNC(=O)C[C@@H]1C(=O)NCC[N@@H+]1Cc1ccc(-c2ccccc2)cc1 ZINC000012445182 523539800 /nfs/dbraw/zinc/53/98/00/523539800.db2.gz KAEZPCHOJLTKSX-JOCHJYFZSA-N 1 2 431.540 2.577 10 0 IFAELO CCn1ccnc1CNC(=O)C[C@H]1C(=O)NCC[N@H+]1Cc1ccc(-c2ccccc2)cc1 ZINC000012445180 523540481 /nfs/dbraw/zinc/54/04/81/523540481.db2.gz KAEZPCHOJLTKSX-QFIPXVFZSA-N 1 2 431.540 2.577 10 0 IFAELO CCn1ccnc1CNC(=O)C[C@H]1C(=O)NCC[N@@H+]1Cc1ccc(-c2ccccc2)cc1 ZINC000012445180 523540488 /nfs/dbraw/zinc/54/04/88/523540488.db2.gz KAEZPCHOJLTKSX-QFIPXVFZSA-N 1 2 431.540 2.577 10 0 IFAELO COc1ccccc1C[NH+]1CCN(C(=O)[C@H]2CCc3nc(N4CCCC4)ncc3C2)CC1 ZINC000065289433 524452511 /nfs/dbraw/zinc/45/25/11/524452511.db2.gz MPXZWGHKUHPUFQ-IBGZPJMESA-N 1 2 435.572 2.535 10 0 IFAELO Cc1[nH+]c(SCc2cccc(C(=O)N3CCOCC3)c2)nc(N2CCOCC2)c1C ZINC000036029221 527021726 /nfs/dbraw/zinc/02/17/26/527021726.db2.gz MGNRREPLYDXVAY-UHFFFAOYSA-N 1 2 428.558 2.695 10 0 IFAELO Cc1cccc(N2CCN(C(=O)Cn3ncc4c3nc[nH+]c4N3CCCCC3)CC2)c1C ZINC000065295027 569131300 /nfs/dbraw/zinc/13/13/00/569131300.db2.gz YEVFPBDLBLHBOA-UHFFFAOYSA-N 1 2 433.560 2.782 10 0 IFAELO COC(=O)c1c(OCc2ccc(F)cc2)cc(=O)n2c1CC[N@H+](Cc1nccs1)CC2 ZINC000020908347 521780897 /nfs/dbraw/zinc/78/08/97/521780897.db2.gz PECCLOCPDUJUPL-UHFFFAOYSA-N 1 2 443.500 2.868 10 0 IFAELO COC(=O)c1c(OCc2ccc(F)cc2)cc(=O)n2c1CC[N@@H+](Cc1nccs1)CC2 ZINC000020908347 521780904 /nfs/dbraw/zinc/78/09/04/521780904.db2.gz PECCLOCPDUJUPL-UHFFFAOYSA-N 1 2 443.500 2.868 10 0 IFAELO Cc1cn2cc(CNC(=O)C[C@@H]3C(=O)NCC[N@H+]3Cc3ccc4ccccc4c3)nc2s1 ZINC000012207940 525947932 /nfs/dbraw/zinc/94/79/32/525947932.db2.gz CJQOLIRRERWJMV-OAQYLSRUSA-N 1 2 447.564 2.864 10 0 IFAELO Cc1cn2cc(CNC(=O)C[C@@H]3C(=O)NCC[N@@H+]3Cc3ccc4ccccc4c3)nc2s1 ZINC000012207940 525947948 /nfs/dbraw/zinc/94/79/48/525947948.db2.gz CJQOLIRRERWJMV-OAQYLSRUSA-N 1 2 447.564 2.864 10 0 IFAELO CN(Cc1ccncn1)C(=O)C[C@H]1C(=O)NCC[N@H+]1Cc1cccc(Oc2ccccc2)c1 ZINC000013637076 562998290 /nfs/dbraw/zinc/99/82/90/562998290.db2.gz XKQITKLRHUFZTL-QHCPKHFHSA-N 1 2 445.523 2.618 10 0 IFAELO CN(Cc1ccncn1)C(=O)C[C@H]1C(=O)NCC[N@@H+]1Cc1cccc(Oc2ccccc2)c1 ZINC000013637076 562998291 /nfs/dbraw/zinc/99/82/91/562998291.db2.gz XKQITKLRHUFZTL-QHCPKHFHSA-N 1 2 445.523 2.618 10 0 IFAELO COCCNS(=O)(=O)c1ccc(Nc2nccc(-c3c[nH+]c(C)n3C(C)C)n2)cc1 ZINC000038995985 563098731 /nfs/dbraw/zinc/09/87/31/563098731.db2.gz LDXLQEXLXZCYSR-UHFFFAOYSA-N 1 2 430.534 2.898 10 0 in-vivo IFAELO CC(C)C[C@H](NC(=O)c1ccc(Br)o1)C(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000064758091 568952254 /nfs/dbraw/zinc/95/22/54/568952254.db2.gz UHYUNJSTNREVBY-HNNXBMFYSA-N 1 2 449.349 2.930 10 0 IFAELO CC[NH+](CC)CCNC(=O)c1ccc2c(c1)[nH]c(=S)n(Cc1ccccc1OC)c2=O ZINC000020645452 569374774 /nfs/dbraw/zinc/37/47/74/569374774.db2.gz YQMFOOKSJNTTAX-UHFFFAOYSA-N 1 2 440.569 2.814 10 0 IFAELO Cc1cc(CNC(=O)C[C@H]2C(=O)NCC[N@H+]2Cc2cccc(Oc3ccccc3)c2)on1 ZINC000012707362 524722548 /nfs/dbraw/zinc/72/25/48/524722548.db2.gz LJDCPZKZDWEWTK-QFIPXVFZSA-N 1 2 434.496 2.782 10 0 IFAELO Cc1cc(CNC(=O)C[C@H]2C(=O)NCC[N@@H+]2Cc2cccc(Oc3ccccc3)c2)on1 ZINC000012707362 524722555 /nfs/dbraw/zinc/72/25/55/524722555.db2.gz LJDCPZKZDWEWTK-QFIPXVFZSA-N 1 2 434.496 2.782 10 0 IFAELO COc1ccc2c(c1)O[C@H](C)C[N@@H+](CC(=O)N(C)CCc1nc3cc(F)ccc3[nH]1)C2 ZINC000012242391 525569771 /nfs/dbraw/zinc/56/97/71/525569771.db2.gz IBIDMDXOSUHESY-OAHLLOKOSA-N 1 2 426.492 2.995 10 0 IFAELO COc1ccc2c(c1)O[C@H](C)C[N@H+](CC(=O)N(C)CCc1nc3cc(F)ccc3[nH]1)C2 ZINC000012242391 525569778 /nfs/dbraw/zinc/56/97/78/525569778.db2.gz IBIDMDXOSUHESY-OAHLLOKOSA-N 1 2 426.492 2.995 10 0 IFAELO Cc1c[nH]c(CN(C)C(=O)C[C@H]2C(=O)NCC[N@H+]2Cc2ccc(-c3ccccc3)cc2)n1 ZINC000012303036 526001269 /nfs/dbraw/zinc/00/12/69/526001269.db2.gz VWOFJKZHMGHXNU-QFIPXVFZSA-N 1 2 431.540 2.734 10 0 IFAELO Cc1c[nH]c(CN(C)C(=O)C[C@H]2C(=O)NCC[N@@H+]2Cc2ccc(-c3ccccc3)cc2)n1 ZINC000012303036 526001279 /nfs/dbraw/zinc/00/12/79/526001279.db2.gz VWOFJKZHMGHXNU-QFIPXVFZSA-N 1 2 431.540 2.734 10 0 IFAELO O=C(C[C@H]1C(=O)NCC[N@H+]1Cc1cccc(Oc2ccccc2)c1)NCc1cccnc1 ZINC000011665050 562978995 /nfs/dbraw/zinc/97/89/95/562978995.db2.gz YBAIPSKPTCQKCU-QHCPKHFHSA-N 1 2 430.508 2.881 10 0 IFAELO O=C(C[C@H]1C(=O)NCC[N@@H+]1Cc1cccc(Oc2ccccc2)c1)NCc1cccnc1 ZINC000011665050 562978996 /nfs/dbraw/zinc/97/89/96/562978996.db2.gz YBAIPSKPTCQKCU-QHCPKHFHSA-N 1 2 430.508 2.881 10 0 IFAELO CN(Cc1nccn1C)C(=O)C[C@@H]1C(=O)NCC[N@H+]1Cc1cccc(Oc2ccccc2)c1 ZINC000011935259 562979921 /nfs/dbraw/zinc/97/99/21/562979921.db2.gz KHZSMXCVJGJEQM-JOCHJYFZSA-N 1 2 447.539 2.562 10 0 IFAELO CN(Cc1nccn1C)C(=O)C[C@@H]1C(=O)NCC[N@@H+]1Cc1cccc(Oc2ccccc2)c1 ZINC000011935259 562979922 /nfs/dbraw/zinc/97/99/22/562979922.db2.gz KHZSMXCVJGJEQM-JOCHJYFZSA-N 1 2 447.539 2.562 10 0 IFAELO CN(Cc1[nH+]ccn1C)C(=O)C[C@@H]1C(=O)NCCN1Cc1cccc(Oc2ccccc2)c1 ZINC000011935259 562979923 /nfs/dbraw/zinc/97/99/23/562979923.db2.gz KHZSMXCVJGJEQM-JOCHJYFZSA-N 1 2 447.539 2.562 10 0 IFAELO CN(C)c1nc(N2CCOCC2)[nH+]cc1NC(=O)COc1ccc(Cl)cc1Cl ZINC000224360570 568923526 /nfs/dbraw/zinc/92/35/26/568923526.db2.gz JNKONYAKGVRXAC-UHFFFAOYSA-N 1 2 426.304 2.704 10 0 IFAELO O=C(N1CCN(c2cccc[nH+]2)CC1)[C@@]1(O)c2ccccc2NC(=O)N1c1ccccc1 ZINC000003037525 132260804 /nfs/dbraw/zinc/26/08/04/132260804.db2.gz RJTBJHVNRWAVCM-DEOSSOPVSA-N 1 2 429.480 2.628 10 0 IFAELO COc1ccc(C[N@@H+]2CCNC(=O)[C@@H]2CC(=O)NCCc2c[nH]c3ccccc23)cc1C ZINC000012585888 524033987 /nfs/dbraw/zinc/03/39/87/524033987.db2.gz ZKUNERBCKHAQBG-QFIPXVFZSA-N 1 2 434.540 2.534 10 0 IFAELO COc1ccc(C[N@H+]2CCNC(=O)[C@@H]2CC(=O)NCCc2c[nH]c3ccccc23)cc1C ZINC000012585888 524033989 /nfs/dbraw/zinc/03/39/89/524033989.db2.gz ZKUNERBCKHAQBG-QFIPXVFZSA-N 1 2 434.540 2.534 10 0 IFAELO CCN(CC)S(=O)(=O)c1ccc2[nH]cc(C(=O)NCC[N@@H+]3CCCC[C@H]3C)c(=O)c2c1 ZINC000008666603 562960519 /nfs/dbraw/zinc/96/05/19/562960519.db2.gz SDBYNBLYTKDRRD-MRXNPFEDSA-N 1 2 448.589 2.575 10 0 IFAELO CCN(CC)S(=O)(=O)c1ccc2[nH]cc(C(=O)NCC[N@H+]3CCCC[C@H]3C)c(=O)c2c1 ZINC000008666603 562960521 /nfs/dbraw/zinc/96/05/21/562960521.db2.gz SDBYNBLYTKDRRD-MRXNPFEDSA-N 1 2 448.589 2.575 10 0 IFAELO CN(Cc1nccn1C)C(=O)C[C@H]1C(=O)NCC[N@H+]1Cc1cccc(Oc2ccccc2)c1 ZINC000011935258 562979909 /nfs/dbraw/zinc/97/99/09/562979909.db2.gz KHZSMXCVJGJEQM-QFIPXVFZSA-N 1 2 447.539 2.562 10 0 IFAELO CN(Cc1nccn1C)C(=O)C[C@H]1C(=O)NCC[N@@H+]1Cc1cccc(Oc2ccccc2)c1 ZINC000011935258 562979910 /nfs/dbraw/zinc/97/99/10/562979910.db2.gz KHZSMXCVJGJEQM-QFIPXVFZSA-N 1 2 447.539 2.562 10 0 IFAELO CN(Cc1[nH+]ccn1C)C(=O)C[C@H]1C(=O)NCCN1Cc1cccc(Oc2ccccc2)c1 ZINC000011935258 562979911 /nfs/dbraw/zinc/97/99/11/562979911.db2.gz KHZSMXCVJGJEQM-QFIPXVFZSA-N 1 2 447.539 2.562 10 0 IFAELO CC[C@@H]1C(=O)NCCN1Cc1ccc2c(c1)C[N@@H+](Cc1cccc(OC)c1OC)CCO2 ZINC000012022889 562980336 /nfs/dbraw/zinc/98/03/36/562980336.db2.gz KFOGWBOIUGXXBV-OAQYLSRUSA-N 1 2 439.556 2.809 10 0 IFAELO CC[C@@H]1C(=O)NCCN1Cc1ccc2c(c1)C[N@H+](Cc1cccc(OC)c1OC)CCO2 ZINC000012022889 562980337 /nfs/dbraw/zinc/98/03/37/562980337.db2.gz KFOGWBOIUGXXBV-OAQYLSRUSA-N 1 2 439.556 2.809 10 0 IFAELO Cc1cccc2cc(CN(CC[NH+]3CCOCC3)C(=O)NCc3ccccc3)c(=O)[nH]c12 ZINC000019236490 563022545 /nfs/dbraw/zinc/02/25/45/563022545.db2.gz YKZSARGPJCNQGK-UHFFFAOYSA-N 1 2 434.540 2.881 10 0 IFAELO O=C(Nc1ccc(C(=O)NCC[NH+]2CCOCC2)cc1)NC12CC3CC(CC(C3)C1)C2 ZINC000049068314 563137516 /nfs/dbraw/zinc/13/75/16/563137516.db2.gz SWNZUUXUGRYACL-UHFFFAOYSA-N 1 2 426.561 2.839 10 0 IFAELO COc1ccc2c(c1)O[C@@H](C)C[N@@H+](CC(=O)N(C)CCc1nc3cc(F)ccc3[nH]1)C2 ZINC000012242392 525569369 /nfs/dbraw/zinc/56/93/69/525569369.db2.gz IBIDMDXOSUHESY-HNNXBMFYSA-N 1 2 426.492 2.995 10 0 IFAELO COc1ccc2c(c1)O[C@@H](C)C[N@H+](CC(=O)N(C)CCc1nc3cc(F)ccc3[nH]1)C2 ZINC000012242392 525569374 /nfs/dbraw/zinc/56/93/74/525569374.db2.gz IBIDMDXOSUHESY-HNNXBMFYSA-N 1 2 426.492 2.995 10 0 IFAELO Cc1cn2cc(CNC(=O)C[C@H]3C(=O)NCC[N@H+]3Cc3ccc4ccccc4c3)nc2s1 ZINC000012207935 525947175 /nfs/dbraw/zinc/94/71/75/525947175.db2.gz CJQOLIRRERWJMV-NRFANRHFSA-N 1 2 447.564 2.864 10 0 IFAELO Cc1cn2cc(CNC(=O)C[C@H]3C(=O)NCC[N@@H+]3Cc3ccc4ccccc4c3)nc2s1 ZINC000012207935 525947189 /nfs/dbraw/zinc/94/71/89/525947189.db2.gz CJQOLIRRERWJMV-NRFANRHFSA-N 1 2 447.564 2.864 10 0 IFAELO Cc1c[nH]c(CN(C)C(=O)C[C@@H]2C(=O)NCC[N@H+]2Cc2ccc(-c3ccccc3)cc2)n1 ZINC000012303041 526000357 /nfs/dbraw/zinc/00/03/57/526000357.db2.gz VWOFJKZHMGHXNU-JOCHJYFZSA-N 1 2 431.540 2.734 10 0 IFAELO Cc1c[nH]c(CN(C)C(=O)C[C@@H]2C(=O)NCC[N@@H+]2Cc2ccc(-c3ccccc3)cc2)n1 ZINC000012303041 526000367 /nfs/dbraw/zinc/00/03/67/526000367.db2.gz VWOFJKZHMGHXNU-JOCHJYFZSA-N 1 2 431.540 2.734 10 0 IFAELO COc1ccccc1C(=O)N1CCC[N@@H+]([C@@H]2CCN(Cc3ccc(F)cc3)C2=O)CC1 ZINC000065293285 556707150 /nfs/dbraw/zinc/70/71/50/556707150.db2.gz CLLQYBRDJNZVNA-OAQYLSRUSA-N 1 2 425.504 2.783 10 0 IFAELO COc1ccccc1C(=O)N1CCC[N@H+]([C@@H]2CCN(Cc3ccc(F)cc3)C2=O)CC1 ZINC000065293285 556707158 /nfs/dbraw/zinc/70/71/58/556707158.db2.gz CLLQYBRDJNZVNA-OAQYLSRUSA-N 1 2 425.504 2.783 10 0 IFAELO O=C(CC[C@H]1CCCN(C(=O)C(=O)c2ccccc2)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000071746970 556887551 /nfs/dbraw/zinc/88/75/51/556887551.db2.gz NOGVLXHEGHCYFR-HXUWFJFHSA-N 1 2 434.540 2.632 10 0 IFAELO CC[C@H]1C(=O)NCCN1Cc1ccc2c(c1)C[N@@H+](Cc1cc(OC)ccc1OC)CCO2 ZINC000011979184 562980074 /nfs/dbraw/zinc/98/00/74/562980074.db2.gz CHXHJZJWGYHSIL-QFIPXVFZSA-N 1 2 439.556 2.809 10 0 IFAELO CC[C@H]1C(=O)NCCN1Cc1ccc2c(c1)C[N@H+](Cc1cc(OC)ccc1OC)CCO2 ZINC000011979184 562980076 /nfs/dbraw/zinc/98/00/76/562980076.db2.gz CHXHJZJWGYHSIL-QFIPXVFZSA-N 1 2 439.556 2.809 10 0 IFAELO COc1ccccc1N1CC[NH+](CCNS(=O)(=O)c2ccc3ccccc3c2)CC1 ZINC000056966182 563143076 /nfs/dbraw/zinc/14/30/76/563143076.db2.gz RQEBRILFCMJWAD-UHFFFAOYSA-N 1 2 425.554 2.949 10 0 IFAELO O=C(c1ccccc1F)N1CCc2[nH+]c(N3CCCCC3)nc(N3CCOCC3)c2C1 ZINC000037580638 569586891 /nfs/dbraw/zinc/58/68/91/569586891.db2.gz SONWRGZMPPTLAY-UHFFFAOYSA-N 1 2 425.508 2.641 10 0 IFAELO O=C(C[C@H]1C(=O)NCC[N@H+]1Cc1cccc(Oc2ccccc2)c1)NCCc1ccccn1 ZINC000012448723 527153761 /nfs/dbraw/zinc/15/37/61/527153761.db2.gz VHOAMLFVCBBBIP-DEOSSOPVSA-N 1 2 444.535 2.923 10 0 IFAELO O=C(C[C@H]1C(=O)NCC[N@@H+]1Cc1cccc(Oc2ccccc2)c1)NCCc1ccccn1 ZINC000012448723 527153765 /nfs/dbraw/zinc/15/37/65/527153765.db2.gz VHOAMLFVCBBBIP-DEOSSOPVSA-N 1 2 444.535 2.923 10 0 IFAELO COc1ccccc1[C@H]1SCC(=O)N1CC[NH+]1CCN(C(=O)c2cccc(F)c2)CC1 ZINC000037264191 569144107 /nfs/dbraw/zinc/14/41/07/569144107.db2.gz YGEJRSHDGQSTLJ-HSZRJFAPSA-N 1 2 443.544 2.866 10 0 IFAELO CCn1cc(C(=O)N(CCC[NH+]2CCOCC2)Cc2ccco2)c(=O)c2ccc(C)nc21 ZINC000020756790 523326463 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