smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1ccc(NC(=O)N2CCC(c3nc4c(nnn4Cc4c(Cl)cccc4Cl)c(=O)[n-]3)CC2)cc1 ZINC000001238061 551629973 /nfs/dbraw/zinc/62/99/73/551629973.db2.gz MTNMVQLSEVFGBV-UHFFFAOYSA-N -1 3 523.384 4.153 40 30 KIEBHM CC(C)(C)c1ccc(Cn2nnc3c2nc(C2CCN(C(=O)Nc4ccc(C#N)cc4)CC2)[n-]c3=O)cc1 ZINC000001324695 551642575 /nfs/dbraw/zinc/64/25/75/551642575.db2.gz KVQXYXQNFZGYNR-UHFFFAOYSA-N -1 3 510.602 4.144 40 30 KIEBHM CC(C)(C)c1ccc(Cn2nnc3c2nc(C2CCN(C(=O)Nc4cccc(C#N)c4)CC2)[n-]c3=O)cc1 ZINC000001355293 551647639 /nfs/dbraw/zinc/64/76/39/551647639.db2.gz JMIIVQCWRPRWLG-UHFFFAOYSA-N -1 3 510.602 4.144 40 30 KIEBHM COc1ccccc1N=Nc1c([O-])n(-c2ccc(I)cc2)c(=S)n(-c2ccccc2)c1=O ZINC000001619354 551686294 /nfs/dbraw/zinc/68/62/94/551686294.db2.gz SXSDAWBYZQOQRP-QOMWVZHYSA-N -1 3 556.385 4.433 40 30 KIEBHM COc1ccccc1N=Nc1c([O-])n(-c2ccccc2)c(=S)n(-c2ccc(I)cc2)c1=O ZINC000001619354 551686291 /nfs/dbraw/zinc/68/62/91/551686291.db2.gz SXSDAWBYZQOQRP-QOMWVZHYSA-N -1 3 556.385 4.433 40 30 KIEBHM COc1ccccc1N=Nc1c([O-])n(-c2ccccc2OC)c(=S)n(-c2ccc(I)cc2)c1=O ZINC000001619360 551686219 /nfs/dbraw/zinc/68/62/19/551686219.db2.gz NDJINWKRWUMNDS-MEFGMAGPSA-N -1 3 586.411 4.441 40 30 KIEBHM COc1ccccc1N=Nc1c([O-])n(-c2ccc(I)cc2)c(=S)n(-c2ccccc2OC)c1=O ZINC000001619360 551686217 /nfs/dbraw/zinc/68/62/17/551686217.db2.gz NDJINWKRWUMNDS-MEFGMAGPSA-N -1 3 586.411 4.441 40 30 KIEBHM C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(Cl)ccc4[O-])c(=O)n32)cc1OCC ZINC000002121216 551770700 /nfs/dbraw/zinc/77/07/00/551770700.db2.gz OARBFKWLJWIRKB-GJFKPFFXSA-N -1 3 555.052 4.121 40 30 KIEBHM C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(Cl)ccc4[O-])c(=O)n32)cc1OCC ZINC000002121222 551770680 /nfs/dbraw/zinc/77/06/80/551770680.db2.gz OARBFKWLJWIRKB-LWUPDDLQSA-N -1 3 555.052 4.121 40 30 KIEBHM Cc1c(N/N=C2\C=N/C(=N/C(=S)[N-]C(=O)c3ccc(Cl)c(Cl)c3)S2)c(=O)n(-c2ccccc2)n1C ZINC000003193195 552302578 /nfs/dbraw/zinc/30/25/78/552302578.db2.gz NDORHABEBHOPQC-GTGTWALWSA-N -1 3 546.465 4.405 40 30 KIEBHM O=C(CSc1nc2ccc(/N=C/c3cc(I)ccc3[O-])cc2s1)N1CCOCC1 ZINC000003663739 552408050 /nfs/dbraw/zinc/40/80/50/552408050.db2.gz ZSGXRQWXWHSNRL-SSDVNMTOSA-N -1 3 539.420 4.308 40 30 KIEBHM COc1ccc(-n2c(=O)c(N=Nc3ccccc3OC)c([O-])n(-c3ccc(I)cc3)c2=S)cc1 ZINC000004775955 552481510 /nfs/dbraw/zinc/48/15/10/552481510.db2.gz DOVMDFHFMWABDG-MEFGMAGPSA-N -1 3 586.411 4.441 40 30 KIEBHM COc1ccc(-n2c([O-])c(N=Nc3ccccc3OC)c(=O)n(-c3ccc(I)cc3)c2=S)cc1 ZINC000004775955 552481508 /nfs/dbraw/zinc/48/15/08/552481508.db2.gz DOVMDFHFMWABDG-MEFGMAGPSA-N -1 3 586.411 4.441 40 30 KIEBHM Cc1ccc(Nc2nc(N=NCc3cc(Cl)ccc3[O-])nc(N3CCOCC3)n2)c(Br)c1 ZINC000006195187 552566830 /nfs/dbraw/zinc/56/68/30/552566830.db2.gz ACAMGPZTPOXVOD-WYMPLXKRSA-N -1 3 518.803 4.328 40 30 KIEBHM CCOC(=O)c1sc([N-]C(=S)NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)c(C#N)c1C ZINC000008833004 553158999 /nfs/dbraw/zinc/15/89/99/553158999.db2.gz JXJYSOWKSXGARO-UHFFFAOYSA-N -1 3 501.590 4.130 40 30 KIEBHM C=CCn1c(CNc2cccc3ccccc32)nnc1SCCC(=O)Nc1ccc2c(c1)C(=O)[N-]C2=O ZINC000009695105 553300076 /nfs/dbraw/zinc/30/00/76/553300076.db2.gz WMTPTTDSQCQFSZ-UHFFFAOYSA-N -1 3 512.595 4.234 40 30 KIEBHM COc1ccccc1NC(=O)C(=NNc1ccc(C)c(S(=O)(=O)[N-]c2ccccc2Cl)c1)C(C)=O ZINC000012532117 553386630 /nfs/dbraw/zinc/38/66/30/553386630.db2.gz KUDNSMQMQQASQX-WEMUOSSPSA-N -1 3 514.991 4.453 40 30 KIEBHM COc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(C#N)cc4)C([O-])=C3ON2c2ccccc2)cc1Br ZINC000013807131 553492043 /nfs/dbraw/zinc/49/20/43/553492043.db2.gz VCVCBLFBVKPWFA-VABKMULXSA-N -1 3 504.340 4.380 40 30 KIEBHM C=CCN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccccc3Cl)cc2)cc1)S(C)(=O)=O ZINC000014153498 553503362 /nfs/dbraw/zinc/50/33/62/553503362.db2.gz GZTHAZPTLDLPMS-UHFFFAOYSA-N -1 3 520.032 4.345 40 30 KIEBHM CNc1ccc(C=[NH+][N-]c2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]c2ccccc2Cl)cc1[N+](=O)[O-] ZINC000014359942 553513629 /nfs/dbraw/zinc/51/36/29/553513629.db2.gz JCJLWGWUQQGTOQ-FSJBWODESA-N -1 3 504.912 4.445 40 30 KIEBHM CNc1ccc(CN=Nc2ccc(S(=O)(=O)[N-]c3cccc(Cl)c3)cc2[N+](=O)[O-])cc1[N+](=O)[O-] ZINC000014360104 553513779 /nfs/dbraw/zinc/51/37/79/553513779.db2.gz PDTHCNVCAOKNDA-FSJBWODESA-N -1 3 504.912 4.445 40 30 KIEBHM CC(C)(C)OC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)On1nnc2cccc([O-])c21 ZINC000015721642 553534703 /nfs/dbraw/zinc/53/47/03/553534703.db2.gz GVIHTTUDGOKSAO-NOZRDPDXSA-N -1 3 516.554 4.241 40 30 KIEBHM CCOc1ccc(-n2c(=O)c(N=Nc3ccccc3OC)c([O-])n(-c3ccc(OC)cc3)c2=S)cc1 ZINC000016981984 553586072 /nfs/dbraw/zinc/58/60/72/553586072.db2.gz QXCWZCDFJDAAME-NFFVHWSESA-N -1 3 504.568 4.235 40 30 KIEBHM CCOc1ccc(-n2c([O-])c(N=Nc3ccccc3OC)c(=O)n(-c3ccc(OC)cc3)c2=S)cc1 ZINC000016981984 553586069 /nfs/dbraw/zinc/58/60/69/553586069.db2.gz QXCWZCDFJDAAME-NFFVHWSESA-N -1 3 504.568 4.235 40 30 KIEBHM CCOC(=O)c1sc(NC(=O)CSc2nnc([N-][NH+]=Cc3ccc(Cl)cc3)[n-]2)c(C#N)c1C ZINC000020167967 553600966 /nfs/dbraw/zinc/60/09/66/553600966.db2.gz XFPNGXZPPHSEQC-NUGSKGIGSA-N -1 3 503.997 4.053 40 30 KIEBHM CCOC(=O)c1c2c(sc1NC(=O)CSc1nnc([N-][NH+]=Cc3ccc(Cl)cc3)[n-]1)CCC2 ZINC000020168350 553600995 /nfs/dbraw/zinc/60/09/95/553600995.db2.gz LIWYEBGCXBCLDY-AUEPDCJTSA-N -1 3 505.025 4.362 40 30 KIEBHM COc1ccc(CNC(=O)CSc2nnc(NN=Cc3cccc(Oc4ccccc4)c3)[n-]2)cc1OC ZINC000020259106 553629361 /nfs/dbraw/zinc/62/93/61/553629361.db2.gz TYSRVDROEGLRJS-LQKURTRISA-N -1 3 518.599 4.469 40 30 KIEBHM COc1ccc(CNC(=O)CSc2nnc([N-][NH+]=Cc3cccc(Oc4ccccc4)c3)[n-]2)cc1OC ZINC000020259106 553629358 /nfs/dbraw/zinc/62/93/58/553629358.db2.gz TYSRVDROEGLRJS-LQKURTRISA-N -1 3 518.599 4.469 40 30 KIEBHM N#Cc1c2c(sc1NC(=O)CSc1nnc([N-][NH+]=Cc3cccc(Br)c3)[n-]1)CCC2 ZINC000020436754 553648668 /nfs/dbraw/zinc/64/86/68/553648668.db2.gz VWQJZHMBMHEGMT-LSFURLLWSA-N -1 3 502.423 4.166 40 30 KIEBHM N#Cc1c2c(sc1NC(=O)CSc1nnc(NN=Cc3cccc(Br)c3)[n-]1)CCC2 ZINC000020436754 553648665 /nfs/dbraw/zinc/64/86/65/553648665.db2.gz VWQJZHMBMHEGMT-LSFURLLWSA-N -1 3 502.423 4.166 40 30 KIEBHM CCOc1cc(/C=N/N2C(=O)c3ccc4c5c(ccc(c53)C2=O)CC4)cc(I)c1[O-] ZINC000059474904 554397129 /nfs/dbraw/zinc/39/71/29/554397129.db2.gz ASGDVNIDZFTFIT-OPEKNORGSA-N -1 3 512.303 4.277 40 30 KIEBHM Cc1cc(C)nc(N=C([N-]C(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@H]3CCCC[C@@H]3C2=O)Nc2ccccc2)n1 ZINC000095532317 553702781 /nfs/dbraw/zinc/70/27/81/553702781.db2.gz JQFCAJKLHWSLPT-CCDWMCETSA-N -1 3 524.625 4.287 40 30 KIEBHM CCOc1cc([C@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc(Cl)c1[O-] ZINC000097939638 553759981 /nfs/dbraw/zinc/75/99/81/553759981.db2.gz KUZARHMOMPKZLI-LPLGYCIKSA-N -1 3 538.062 4.354 40 30 KIEBHM CCOc1cc([C@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc(Cl)c1[O-] ZINC000097939640 553759965 /nfs/dbraw/zinc/75/99/65/553759965.db2.gz KUZARHMOMPKZLI-XFPJRNFQSA-N -1 3 538.062 4.354 40 30 KIEBHM CCOc1cc([C@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc(Br)c1[O-] ZINC000097939719 553760757 /nfs/dbraw/zinc/76/07/57/553760757.db2.gz YDVYJVMSOKSNOX-LPLGYCIKSA-N -1 3 582.513 4.463 40 30 KIEBHM CCOc1cc([C@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc(Br)c1[O-] ZINC000097939721 553760795 /nfs/dbraw/zinc/76/07/95/553760795.db2.gz YDVYJVMSOKSNOX-XFPJRNFQSA-N -1 3 582.513 4.463 40 30 KIEBHM Cc1ccc(Nc2nc(N=NCc3cc(Br)c([O-])cc3O)nc(N3CCOCC3)n2)c(Br)c1 ZINC000097966082 553907055 /nfs/dbraw/zinc/90/70/55/553907055.db2.gz BNNWXWANMUGBOP-MYKKPKGFSA-N -1 3 579.253 4.142 40 30 KIEBHM COc1cc(C=c2sc(=C(C#N)C(=O)Nc3ccc(C)c(C)c3)n(-c3cccc(S(=O)(=O)N(C)C)c3)c2=O)cc(Br)c1[O-] ZINC000097981696 553996575 /nfs/dbraw/zinc/99/65/75/553996575.db2.gz WPZZLXUKYMJNMZ-JJQKOFMXSA-N -1 3 683.606 4.034 40 30 KIEBHM CCOc1ccc([N-]S(=O)(=O)c2ccc(OC)c(N=Nc3c(C)nn(-c4nc5ccccc5[nH]4)c3N)c2)cc1 ZINC000097982648 554004383 /nfs/dbraw/zinc/00/43/83/554004383.db2.gz SDROENQCYHPICW-KWSKBAKGSA-N -1 3 546.613 4.412 40 30 KIEBHM CN1CCN(c2nc(N=NC=C(Br)Cc3ccccc3)nc([N-]c3ccc([N+](=O)[O-])cc3)n2)CC1 ZINC000100028319 554184134 /nfs/dbraw/zinc/18/41/34/554184134.db2.gz MBMZTKMVOJTWFP-XJKQNTHASA-N -1 3 538.410 4.109 40 30 KIEBHM Cc1cc(C)nc(N=C([N-]C(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@H]3CCCC[C@@H]3C2=O)Nc2ccccc2F)n1 ZINC000100120154 554224096 /nfs/dbraw/zinc/22/40/96/554224096.db2.gz VDWHKJGOAVYBHA-WRALFONMSA-N -1 3 542.615 4.426 40 30 KIEBHM CC(C)(C)OC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)On1nnc2cccc([O-])c21 ZINC000100129337 554225500 /nfs/dbraw/zinc/22/55/00/554225500.db2.gz GVIHTTUDGOKSAO-ILBGXUMGSA-N -1 3 516.554 4.241 40 30 KIEBHM CCOc1cc(C=Nn2cnnc2N=NCc2cc(Br)c(O)c(OCC)c2)cc(Br)c1[O-] ZINC000100941960 554532737 /nfs/dbraw/zinc/53/27/37/554532737.db2.gz RHJHGCSDZZYEDI-IUUWICKGSA-N -1 3 568.226 4.340 40 30 KIEBHM COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(C#N)cc4)C([O-])=C3ON2c2ccccc2)cc1Br ZINC000101220767 554686879 /nfs/dbraw/zinc/68/68/79/554686879.db2.gz VCVCBLFBVKPWFA-VJBWXMMDSA-N -1 3 504.340 4.380 40 30 KIEBHM COCCN1C(=O)/C(=C/c2cc(I)c([O-])c(OC)c2)S/C1=N/c1ccccc1 ZINC000101634111 554812414 /nfs/dbraw/zinc/81/24/14/554812414.db2.gz WPICIHHIHLWOSP-RORPNGENSA-N -1 3 510.353 4.256 40 30 KIEBHM N#Cc1c2c(sc1N1C(=O)[C@@H]3C(=C1[O-])ON(c1ccccc1)[C@H]3c1cccc([N+](=O)[O-])c1)CCCC2 ZINC000102184442 554893764 /nfs/dbraw/zinc/89/37/64/554893764.db2.gz NGCTWBZWYZCEQF-VABKMULXSA-N -1 3 500.536 4.458 40 30 KIEBHM COc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(C#N)cc4)C([O-])=C3ON2c2ccccc2)cc1Br ZINC000102763441 555054129 /nfs/dbraw/zinc/05/41/29/555054129.db2.gz VCVCBLFBVKPWFA-RJGXRXQPSA-N -1 3 504.340 4.380 40 30 KIEBHM COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(C#N)cc4)C([O-])=C3ON2c2ccccc2)cc1Br ZINC000102763443 555054172 /nfs/dbraw/zinc/05/41/72/555054172.db2.gz VCVCBLFBVKPWFA-XPWALMASSA-N -1 3 504.340 4.380 40 30 KIEBHM COc1ccc([N-]S(=O)(=O)c2ccc(NNC(C)=CC(=O)Nc3ccc(OC)cc3)c([N+](=O)[O-])c2)cc1 ZINC000102924133 555148508 /nfs/dbraw/zinc/14/85/08/555148508.db2.gz ZXHQNPFHQHGPLJ-WGOQTCKBSA-N -1 3 527.559 4.229 40 30 KIEBHM COC(=O)C(=NNc1cc(S(=O)(=O)[N-]c2ccc(Cl)cc2)ccc1OC)c1nc2ccccc2[nH]1 ZINC000102949453 555172412 /nfs/dbraw/zinc/17/24/12/555172412.db2.gz DCFMTYBECUXRLC-HFTWOUSFSA-N -1 3 513.963 4.015 40 30 KIEBHM CCOc1ccc([N-]S(=O)(=O)c2ccc(OC)c(N=Nc3c(C)nn(-c4nc5ccccc5[nH]4)c3N)c2)cc1 ZINC000102949456 555172422 /nfs/dbraw/zinc/17/24/22/555172422.db2.gz SDROENQCYHPICW-SUXJYBTHSA-N -1 3 546.613 4.412 40 30 KIEBHM CCCC/N=c1/scc(-c2ccc([O-])c(C(N)=O)c2)n1/N=C/c1cc(Br)c(O)c(OC)c1 ZINC000102960394 555175897 /nfs/dbraw/zinc/17/58/97/555175897.db2.gz LONNXKNJJWMZFW-ASJNRMFGSA-N -1 3 519.421 4.081 40 30 KIEBHM O=[N+]([O-])c1ccc(NN=Cc2cc3c(cc2[N+](=O)[O-])OCO3)c(S(=O)(=O)[N-]c2ccccc2Cl)c1 ZINC000102982692 555188709 /nfs/dbraw/zinc/18/87/09/555188709.db2.gz XEKKGAPQVJRZOC-LSHDLFTRSA-N -1 3 519.879 4.132 40 30 KIEBHM O=[N+]([O-])c1ccc(N=NCc2cc3c(cc2[N+](=O)[O-])OCO3)c(S(=O)(=O)[N-]c2ccccc2Cl)c1 ZINC000102982692 555188706 /nfs/dbraw/zinc/18/87/06/555188706.db2.gz XEKKGAPQVJRZOC-LSHDLFTRSA-N -1 3 519.879 4.132 40 30 KIEBHM O=[N+]([O-])c1ccc(NN=C2CCS(=O)(=O)c3ccc(F)cc32)c(S(=O)(=O)[N-]c2ccccc2Cl)c1 ZINC000102982774 555188961 /nfs/dbraw/zinc/18/89/61/555188961.db2.gz FMKZTVJRUYPIBF-ULJHMMPZSA-N -1 3 538.966 4.182 40 30 KIEBHM O=[N+]([O-])c1ccc(NN=C2CCS(=O)(=O)c3ccc(F)cc32)c(S(=O)(=O)[N-]c2ccccc2Cl)c1 ZINC000102982776 555188935 /nfs/dbraw/zinc/18/89/35/555188935.db2.gz FMKZTVJRUYPIBF-JJIBRWJFSA-N -1 3 538.966 4.182 40 30 KIEBHM O=[N+]([O-])c1cc(S(=O)(=O)[N-]/N=C/c2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCCO3)ccc1Cl ZINC000102984584 555190455 /nfs/dbraw/zinc/19/04/55/555190455.db2.gz WQJRFGSBDOCPHJ-VULFUBBASA-N -1 3 539.957 4.185 40 30 KIEBHM O=S(=O)(c1ccc(/N=C\N/N=C\c2ccccc2[O-])cc1)c1ccc(/N=C\N/N=C\c2ccccc2O)cc1 ZINC000104103428 571374028 /nfs/dbraw/zinc/37/40/28/571374028.db2.gz BRRNBONCTRDUOY-KUUUIRGPSA-N -1 3 540.605 4.498 40 30 KIEBHM O=S(=O)(c1ccc(/N=C\N/N=C/c2ccccc2[O-])cc1)c1ccc(/N=C\N/N=C\c2ccccc2O)cc1 ZINC000104103433 571373953 /nfs/dbraw/zinc/37/39/53/571373953.db2.gz BRRNBONCTRDUOY-XEUGNBHESA-N -1 3 540.605 4.498 40 30 KIEBHM O=S(=O)(c1ccc(/N=C\N/N=C/c2ccccc2O)cc1)c1ccc(/N=C\N/N=C\c2ccccc2[O-])cc1 ZINC000104103433 571373951 /nfs/dbraw/zinc/37/39/51/571373951.db2.gz BRRNBONCTRDUOY-XEUGNBHESA-N -1 3 540.605 4.498 40 30 KIEBHM COc1ccccc1N=Nc1c([O-])n(-c2ccc(I)cc2)c(=S)n(-c2ccccc2)c1=O ZINC000104142281 571374678 /nfs/dbraw/zinc/37/46/78/571374678.db2.gz SXSDAWBYZQOQRP-LHLOQNFPSA-N -1 3 556.385 4.433 40 30 KIEBHM COc1ccccc1N=Nc1c([O-])n(-c2ccccc2)c(=S)n(-c2ccc(I)cc2)c1=O ZINC000104142281 571374676 /nfs/dbraw/zinc/37/46/76/571374676.db2.gz SXSDAWBYZQOQRP-LHLOQNFPSA-N -1 3 556.385 4.433 40 30 KIEBHM COc1ccc(-n2c(=O)c(N=Nc3ccccc3OC)c([O-])n(-c3ccc(I)cc3)c2=S)cc1 ZINC000104142285 571374702 /nfs/dbraw/zinc/37/47/02/571374702.db2.gz DOVMDFHFMWABDG-SZXQPVLSSA-N -1 3 586.411 4.441 40 30 KIEBHM COc1ccc(-n2c([O-])c(N=Nc3ccccc3OC)c(=O)n(-c3ccc(I)cc3)c2=S)cc1 ZINC000104142285 571374700 /nfs/dbraw/zinc/37/47/00/571374700.db2.gz DOVMDFHFMWABDG-SZXQPVLSSA-N -1 3 586.411 4.441 40 30 KIEBHM COc1ccccc1N=Nc1c([O-])n(-c2ccccc2OC)c(=S)n(-c2ccc(I)cc2)c1=O ZINC000104142289 571374819 /nfs/dbraw/zinc/37/48/19/571374819.db2.gz NDJINWKRWUMNDS-SZXQPVLSSA-N -1 3 586.411 4.441 40 30 KIEBHM COc1ccccc1N=Nc1c([O-])n(-c2ccc(I)cc2)c(=S)n(-c2ccccc2OC)c1=O ZINC000104142289 571374818 /nfs/dbraw/zinc/37/48/18/571374818.db2.gz NDJINWKRWUMNDS-SZXQPVLSSA-N -1 3 586.411 4.441 40 30 KIEBHM CCOc1ccc(-n2c(=O)c(N=Nc3ccccc3OC)c([O-])n(-c3ccc(OC)cc3)c2=S)cc1 ZINC000104142303 571374826 /nfs/dbraw/zinc/37/48/26/571374826.db2.gz QXCWZCDFJDAAME-WEMUOSSPSA-N -1 3 504.568 4.235 40 30 KIEBHM CCOc1ccc(-n2c([O-])c(N=Nc3ccccc3OC)c(=O)n(-c3ccc(OC)cc3)c2=S)cc1 ZINC000104142303 571374825 /nfs/dbraw/zinc/37/48/25/571374825.db2.gz QXCWZCDFJDAAME-WEMUOSSPSA-N -1 3 504.568 4.235 40 30 KIEBHM CCOC(=O)c1c2c(sc1NC(=O)CSc1nnc([N-][NH+]=C(C)c3ccc4c(c3)OCO4)[n-]1)CCCC2 ZINC000104784333 571386035 /nfs/dbraw/zinc/38/60/35/571386035.db2.gz HDDOEWTWDKPPTJ-UVHMKAGCSA-N -1 3 542.643 4.217 40 30 KIEBHM COC(=O)c1sc([N-]C(=S)NC(=O)c2cc(Br)cc(Br)c2OC)c(C#N)c1C ZINC000105305436 571393658 /nfs/dbraw/zinc/39/36/58/571393658.db2.gz RXLMXHJNPSJIOD-UHFFFAOYSA-N -1 3 547.250 4.375 40 30 KIEBHM N#Cc1c2c(sc1N1C(=O)[C@@H]3C(=C1[O-])ON(c1ccccc1)[C@H]3c1ccc([N+](=O)[O-])cc1)CCCC2 ZINC000138597089 571451535 /nfs/dbraw/zinc/45/15/35/571451535.db2.gz OSELEOGXZVQBFU-VABKMULXSA-N -1 3 500.536 4.458 40 30 KIEBHM CCCCCCCCCCCC(=O)N[C@@H]1C[C@H](O[C@@H]2C[C@](O)(C(=O)CO)Cc3c([O-])c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@H](C)[C@@H]1O ZINC000150388750 571471140 /nfs/dbraw/zinc/47/11/40/571471140.db2.gz LTLZGCOMTCBADO-NXXNCVOFSA-N -1 3 725.832 4.080 40 30 KIEBHM CCCCCCCCCCCC(=O)N[C@@H]1C[C@H](O[C@@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c([O-])c32)C(=O)c2c(OC)cccc2C4=O)O[C@H](C)[C@@H]1O ZINC000150388750 571471139 /nfs/dbraw/zinc/47/11/39/571471139.db2.gz LTLZGCOMTCBADO-NXXNCVOFSA-N -1 3 725.832 4.080 40 30 KIEBHM CCCCCCCCCCCC(=O)N[C@H]1C[C@H](O[C@@H]2C[C@](O)(C(=O)CO)Cc3c([O-])c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@H](C)[C@@H]1O ZINC000150388752 571471087 /nfs/dbraw/zinc/47/10/87/571471087.db2.gz LTLZGCOMTCBADO-HEOYBEMFSA-N -1 3 725.832 4.080 40 30 KIEBHM CCCCCCCCCCCC(=O)N[C@H]1C[C@H](O[C@@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c([O-])c32)C(=O)c2c(OC)cccc2C4=O)O[C@H](C)[C@@H]1O ZINC000150388752 571471086 /nfs/dbraw/zinc/47/10/86/571471086.db2.gz LTLZGCOMTCBADO-HEOYBEMFSA-N -1 3 725.832 4.080 40 30 KIEBHM CCCCCCCCCCCC(=O)N[C@@H]1C[C@@H](O[C@@H]2C[C@](O)(C(=O)CO)Cc3c([O-])c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@H](C)[C@@H]1O ZINC000150388754 571471125 /nfs/dbraw/zinc/47/11/25/571471125.db2.gz LTLZGCOMTCBADO-USFXWGDUSA-N -1 3 725.832 4.080 40 30 KIEBHM CCCCCCCCCCCC(=O)N[C@@H]1C[C@@H](O[C@@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c([O-])c32)C(=O)c2c(OC)cccc2C4=O)O[C@H](C)[C@@H]1O ZINC000150388754 571471124 /nfs/dbraw/zinc/47/11/24/571471124.db2.gz LTLZGCOMTCBADO-USFXWGDUSA-N -1 3 725.832 4.080 40 30 KIEBHM CCCCCCCCCCCC(=O)N[C@H]1C[C@@H](O[C@@H]2C[C@](O)(C(=O)CO)Cc3c([O-])c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@H](C)[C@@H]1O ZINC000150388755 571471120 /nfs/dbraw/zinc/47/11/20/571471120.db2.gz LTLZGCOMTCBADO-VMVJBJGISA-N -1 3 725.832 4.080 40 30 KIEBHM CCCCCCCCCCCC(=O)N[C@H]1C[C@@H](O[C@@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c([O-])c32)C(=O)c2c(OC)cccc2C4=O)O[C@H](C)[C@@H]1O ZINC000150388755 571471119 /nfs/dbraw/zinc/47/11/19/571471119.db2.gz LTLZGCOMTCBADO-VMVJBJGISA-N -1 3 725.832 4.080 40 30 KIEBHM CCOc1cc([C@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)cc(Br)c1[O-] ZINC000169692378 571558659 /nfs/dbraw/zinc/55/86/59/571558659.db2.gz YDVYJVMSOKSNOX-NQZBTDCJSA-N -1 3 582.513 4.463 40 30 KIEBHM CCOc1cc([C@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)cc(Cl)c1[O-] ZINC000169693798 571558577 /nfs/dbraw/zinc/55/85/77/571558577.db2.gz KUZARHMOMPKZLI-NQZBTDCJSA-N -1 3 538.062 4.354 40 30 KIEBHM C=CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1 ZINC000222786913 571397518 /nfs/dbraw/zinc/39/75/18/571397518.db2.gz YOSHYKMTTWYKEE-LJQANCHMSA-N -1 3 560.047 4.378 40 30 KIEBHM C=CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1 ZINC000222786977 571397506 /nfs/dbraw/zinc/39/75/06/571397506.db2.gz YOSHYKMTTWYKEE-IBGZPJMESA-N -1 3 560.047 4.378 40 30 KIEBHM N#CCc1ccc(NC(=O)COc2ccc(S(=O)(=O)[N-]c3ccc(Br)cc3)cc2)cc1 ZINC000226083888 572132332 /nfs/dbraw/zinc/13/23/32/572132332.db2.gz SPMZGNCNZVAVNA-UHFFFAOYSA-N -1 3 500.374 4.333 40 30 KIEBHM C=CCn1c(SCC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)nnc1-c1cc(Br)ccc1[O-] ZINC000408534411 572186132 /nfs/dbraw/zinc/18/61/32/572186132.db2.gz SGTMKRSOIMAEKM-UHFFFAOYSA-N -1 3 508.329 4.377 40 30 KIEBHM C=CCn1c(SCC(=O)Nc2ccc(NC(C)=O)cc2)nnc1-c1cc(Br)ccc1[O-] ZINC000408541628 572208846 /nfs/dbraw/zinc/20/88/46/572208846.db2.gz CNIZBDXJNSIBEW-UHFFFAOYSA-N -1 3 502.394 4.288 40 30 KIEBHM C=CCn1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nnc1-c1cc(Br)ccc1[O-] ZINC000408543530 572212836 /nfs/dbraw/zinc/21/28/36/572212836.db2.gz PSCDCGZMKMSAIU-UHFFFAOYSA-N -1 3 530.448 4.167 40 30 KIEBHM C=CCn1c(SCC(=O)Nc2ccc3c(c2)n(CC)c(=O)n3CC)nnc1-c1cc(Br)ccc1[O-] ZINC000408543542 572212777 /nfs/dbraw/zinc/21/27/77/572212777.db2.gz PTWVOJCCMQAVJR-UHFFFAOYSA-N -1 3 557.474 4.486 40 30 KIEBHM C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1-c1cc(Br)ccc1[O-] ZINC000408599159 572272076 /nfs/dbraw/zinc/27/20/76/572272076.db2.gz FOJXJULYZZLEMD-UHFFFAOYSA-N -1 3 503.378 4.117 40 30 KIEBHM C=CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1cc(Br)ccc1[O-] ZINC000408599716 572272196 /nfs/dbraw/zinc/27/21/96/572272196.db2.gz JNKNEUMOCHFMFI-UHFFFAOYSA-N -1 3 514.449 4.040 40 30 KIEBHM COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)cc(Br)c1[O-] ZINC000409049637 195496741 /nfs/dbraw/zinc/49/67/41/195496741.db2.gz XLHSDYVVHKEFTP-RDJAHTEYSA-N -1 3 503.352 4.389 40 30 KIEBHM