smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(CCNC(=O)[C@H]2CC(=O)[N-]/C(=N/N=C(C)\C=C\c3ccc(N(C)C)cc3)S2)cc1OC ZINC000009010573 553199679 /nfs/dbraw/zinc/19/96/79/553199679.db2.gz FOKZTUAPSUWCPN-MKTOCALCSA-N -1 3 523.659 3.496 40 30 KGEBHM COc1ccc(CCNC(=O)[C@@H]2CC(=O)[N-]/C(=N/N=C(C)\C=C\c3ccc(N(C)C)cc3)S2)cc1OC ZINC000009010574 553199736 /nfs/dbraw/zinc/19/97/36/553199736.db2.gz FOKZTUAPSUWCPN-KABAIRMMSA-N -1 3 523.659 3.496 40 30 KGEBHM CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2nnc(NN=Cc3ccc(OC)cc3)[n-]2)cc1 ZINC000009695126 553300377 /nfs/dbraw/zinc/30/03/77/553300377.db2.gz HMEFSPBKTOLKGS-OEAKJJBVSA-N -1 3 517.637 3.021 40 30 KGEBHM CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2nnc([N-][NH+]=Cc3ccc(OC)cc3)[n-]2)cc1 ZINC000009695126 553300376 /nfs/dbraw/zinc/30/03/76/553300376.db2.gz HMEFSPBKTOLKGS-OEAKJJBVSA-N -1 3 517.637 3.021 40 30 KGEBHM COc1cc(/C=N/NC(=S)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cc(Br)c1[O-] ZINC000012311877 553357878 /nfs/dbraw/zinc/35/78/78/553357878.db2.gz CTGRRCCMMBPSNR-KEBDBYFISA-N -1 3 501.428 3.043 40 30 KGEBHM CCOC(=O)c1ccc(NC(=O)C[C@@H]2SC(N=Nc3csc(=O)[n-]3)N(Cc3ccco3)C2=O)cc1 ZINC000013017218 553433023 /nfs/dbraw/zinc/43/30/23/553433023.db2.gz VFDOPCNDPYNUKH-PBZDTVJWSA-N -1 3 515.573 3.055 40 30 KGEBHM CCOC(=O)c1ccc(NC(=O)C[C@H]2SC(N=Nc3csc(=O)[n-]3)N(Cc3ccco3)C2=O)cc1 ZINC000013017221 553433040 /nfs/dbraw/zinc/43/30/40/553433040.db2.gz VFDOPCNDPYNUKH-LVOVILELSA-N -1 3 515.573 3.055 40 30 KGEBHM CC(=NNc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)NC(C)(C)C)cc2)[n-]1)c1ccccc1 ZINC000020159905 553600275 /nfs/dbraw/zinc/60/02/75/553600275.db2.gz QYZVTGAWNNRZSR-MFKUBSTISA-N -1 3 501.638 3.448 40 30 KGEBHM CC(=[NH+][N-]c1nnc(SCC(=O)Nc2ccc(S(=O)(=O)NC(C)(C)C)cc2)[n-]1)c1ccccc1 ZINC000020159905 553600271 /nfs/dbraw/zinc/60/02/71/553600271.db2.gz QYZVTGAWNNRZSR-MFKUBSTISA-N -1 3 501.638 3.448 40 30 KGEBHM CCOC(=O)c1ccc(NC(=O)C[C@@H]2SC(N=Nc3csc(=O)[n-]3)N(Cc3ccco3)C2=O)cc1 ZINC000027642031 553835801 /nfs/dbraw/zinc/83/58/01/553835801.db2.gz VFDOPCNDPYNUKH-RBYZGFTMSA-N -1 3 515.573 3.055 40 30 KGEBHM CCOC(=O)c1ccc(NC(=O)C[C@H]2SC(N=Nc3csc(=O)[n-]3)N(Cc3ccco3)C2=O)cc1 ZINC000027642037 553835817 /nfs/dbraw/zinc/83/58/17/553835817.db2.gz VFDOPCNDPYNUKH-WTFZZRLTSA-N -1 3 515.573 3.055 40 30 KGEBHM CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000035877258 554087796 /nfs/dbraw/zinc/08/77/96/554087796.db2.gz YBMWRHSFQAMSQZ-AJPKGMEUSA-N -1 3 508.365 3.339 40 30 KGEBHM CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000035877259 554087910 /nfs/dbraw/zinc/08/79/10/554087910.db2.gz YBMWRHSFQAMSQZ-KAWXRDEMSA-N -1 3 508.365 3.339 40 30 KGEBHM Cn1c2nc(NN=Cc3cc(Br)ccc3[O-])n(Cc3ccccc3Cl)c2c(=O)n(C)c1=O ZINC000096306384 553749119 /nfs/dbraw/zinc/74/91/19/553749119.db2.gz SPWZIMLYVRWYHJ-YSURURNPSA-N -1 3 517.771 3.050 40 30 KGEBHM COc1cc(/C=N/NC(=S)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc(Br)c1[O-] ZINC000097980875 553990976 /nfs/dbraw/zinc/99/09/76/553990976.db2.gz IPPMLTGDFXYELB-SSDVNMTOSA-N -1 3 563.883 3.158 40 30 KGEBHM COCCOC(=O)C(C#N)=NNc1ccc(OC)c(S(=O)(=O)[N-]c2cc(C)ccc2Br)c1 ZINC000097982655 554004325 /nfs/dbraw/zinc/00/43/25/554004325.db2.gz MGGPTZZOMZZPCA-JJIBRWJFSA-N -1 3 525.381 3.048 40 30 KGEBHM O=c1[n-][nH]c(=O)c2cccc(N=C3C(=O)N(c4ccc(Cl)cc4)C(=O)C(=O)C3c3nc4ccccc4o3)c12 ZINC000102965143 555179991 /nfs/dbraw/zinc/17/99/91/555179991.db2.gz HUQMAAHBZYHQEZ-KXCSAJJKSA-N -1 3 527.880 3.010 40 30 KGEBHM CCOc1cc(Br)c(Br)c(C=NN=c2nc(N3CCCC3)[nH]c(N3CCOCC3)n2)c1[O-] ZINC000103301026 555355759 /nfs/dbraw/zinc/35/57/59/555355759.db2.gz NGYBNJZJQJCPGM-FMCGGJTJSA-N -1 3 571.274 3.384 40 30 KGEBHM CCOc1ccc(C=NNc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N(CC)CC)cc3)[n-]2)cc1 ZINC000103598160 555453801 /nfs/dbraw/zinc/45/38/01/555453801.db2.gz LUZFHRVZWFOCHJ-BUVRLJJBSA-N -1 3 531.664 3.411 40 30 KGEBHM CCOc1ccc(C=[NH+][N-]c2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N(CC)CC)cc3)[n-]2)cc1 ZINC000103598160 555453797 /nfs/dbraw/zinc/45/37/97/555453797.db2.gz LUZFHRVZWFOCHJ-BUVRLJJBSA-N -1 3 531.664 3.411 40 30 KGEBHM C=CCn1c(SCC(=O)Nc2cc3c(cc2[N+](=O)[O-])n(C)c(=O)n3C)nnc1-c1cc(Br)ccc1[O-] ZINC000408542204 572210009 /nfs/dbraw/zinc/21/00/09/572210009.db2.gz HRISXXPEIXZLDR-UHFFFAOYSA-N -1 3 574.417 3.429 40 30 KGEBHM [O-]c1c(Br)cc(Br)cc1C=NNc1nc(NCc2ccccc2)nc(N2CCOCC2)n1 ZINC000408718404 1059708637 /nfs/dbraw/zinc/70/86/37/1059708637.db2.gz MEHPKUNSOQCDGF-DHRITJCHSA-N -1 3 563.254 3.419 40 30 KGEBHM CCOC(=O)c1ccc(-c2ccc(CN=Nc3nc4nonc4[n-]c3=NNc3ccc(C)cc3)o2)c([N+](=O)[O-])c1 ZINC000408721377 1059711262 /nfs/dbraw/zinc/71/12/62/1059711262.db2.gz QHEISRMJDWOFEB-ZMFRSBBQSA-N -1 3 543.500 3.395 40 30 KGEBHM COc1ccc(-c2ccc(CN=Nc3nc4nonc4[n-]c3=NNc3ccc(C)cc3)o2)c([N+](=O)[O-])c1 ZINC000408721826 1059710615 /nfs/dbraw/zinc/71/06/15/1059710615.db2.gz ZUPOLWKYFYFSJI-MSXFZWOLSA-N -1 3 501.463 3.227 40 30 KGEBHM COc1ccc(Nc2nc(NCc3ccco3)nc(NN=Cc3cc(OC)c([O-])cc3[N+](=O)[O-])n2)cc1 ZINC000408729985 1059715221 /nfs/dbraw/zinc/71/52/21/1059715221.db2.gz MKZSGTCOIKKGOX-BRJLIKDPSA-N -1 3 506.479 3.319 40 30 KGEBHM [O-]c1c(I)cc(I)cc1CN=Nc1nc(N2CCCC2)nc(N2CCCC2)n1 ZINC000408733640 1059712182 /nfs/dbraw/zinc/71/21/82/1059712182.db2.gz NNWZZQVTWFHDTG-NHDPSOOVSA-N -1 3 605.222 3.433 40 30 KGEBHM O=[N+]([O-])c1ccc(NN=Cc2cc(I)cc(I)c2[O-])nc1 ZINC000408750099 1059002813 /nfs/dbraw/zinc/00/28/13/1059002813.db2.gz KKUIMUCSPCLZFP-BNCCVWRVSA-N -1 3 510.029 3.351 40 30 KGEBHM CCOc1cc(C=NN[C@@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc(Br)c1[O-] ZINC000408949502 1059038667 /nfs/dbraw/zinc/03/86/67/1059038667.db2.gz LPEQIXPACHLOPL-LZUCMQGPSA-N -1 3 607.458 3.074 40 30 KGEBHM CCOc1cc(C=NN[C@@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc(Br)c1[O-] ZINC000408949507 1059786751 /nfs/dbraw/zinc/78/67/51/1059786751.db2.gz LPEQIXPACHLOPL-PCGMTTANSA-N -1 3 607.458 3.074 40 30 KGEBHM CCOc1cc(C=NN[C@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc(Br)c1[O-] ZINC000408949511 1059786835 /nfs/dbraw/zinc/78/68/35/1059786835.db2.gz LPEQIXPACHLOPL-PZGWMSGBSA-N -1 3 607.458 3.074 40 30 KGEBHM CCOc1cc(C=NN[C@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc(Br)c1[O-] ZINC000408949514 1059038802 /nfs/dbraw/zinc/03/88/02/1059038802.db2.gz LPEQIXPACHLOPL-QPXJVWDBSA-N -1 3 607.458 3.074 40 30 KGEBHM CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2cc(I)c([O-])c(OCC)c2)C1=O ZINC000409080958 1059863120 /nfs/dbraw/zinc/86/31/20/1059863120.db2.gz OOJWGHQZAJUNQF-LCYFTJDESA-N -1 3 517.341 3.353 40 30 KGEBHM CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2cc(I)c([O-])c(OC)c2)S1 ZINC000409081271 1059863266 /nfs/dbraw/zinc/86/32/66/1059863266.db2.gz GTWZTKCHMYIPQW-LCYFTJDESA-N -1 3 517.341 3.353 40 30 KGEBHM COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C2=C(C[C@H]1C)Nc1nc(N)[n-]c(=O)c1[C@@H]2c1ccc2c(c1)n(C)c(=O)n2C ZINC001547139101 1060042693 /nfs/dbraw/zinc/04/26/93/1060042693.db2.gz GIPFYLONNHLSAP-RVTQWTDJSA-N -1 3 619.034 3.060 40 30 KGEBHM COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C2=C(C[C@H]1C)Nc1nc(N)[n-]c(=O)c1[C@H]2c1ccc2c(c1)n(C)c(=O)n2C ZINC001547139103 1060042357 /nfs/dbraw/zinc/04/23/57/1060042357.db2.gz GIPFYLONNHLSAP-ZVUBDQBNSA-N -1 3 619.034 3.060 40 30 KGEBHM COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C(=CNCCc2nnc(-c3ccccc3[O-])o2)C(=O)C[C@H]1C ZINC001547139650 1060043927 /nfs/dbraw/zinc/04/39/27/1060043927.db2.gz XBLIGIJMRPENBU-XGXVWPSSSA-N -1 3 553.955 3.321 40 30 KGEBHM