smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1c2nc(NN=Cc3cc(Br)ccc3[O-])n(Cc3ccc(F)cc3)c2c(=O)n(C)c1=O ZINC000005358520 552499652 /nfs/dbraw/zinc/49/96/52/552499652.db2.gz IKBXHBQUYORFQQ-YSURURNPSA-N -1 3 501.316 2.535 50 30 KFEAHM C=CCN(c1ccccc1)S(=O)(=O)c1ccc2ncc(C(=O)N3CCC4(CC3)OCCO4)c([O-])c2c1 ZINC000006296460 552578997 /nfs/dbraw/zinc/57/89/97/552578997.db2.gz JCSOKSDRJJXCKX-UHFFFAOYSA-N -1 3 509.584 2.889 50 30 KFEAHM COc1cc(Br)c(Br)c(C=NN=c2nc(N3CCCC3)[nH]c(N3CCOCC3)n2)c1[O-] ZINC000008386314 552992017 /nfs/dbraw/zinc/99/20/17/552992017.db2.gz CFDGMKBFBBWECN-SSDVNMTOSA-N -1 3 557.247 2.994 50 30 KFEAHM COc1cc(/C=N\c2ccccc2Oc2cc(=O)n(C)c(=O)n2C)cc(I)c1[O-] ZINC000008453927 553067104 /nfs/dbraw/zinc/06/71/04/553067104.db2.gz VHMBFFIOXWVVRS-JJFYIABZSA-N -1 3 507.284 2.946 50 30 KFEAHM COc1c(CN=Nc2nc([N-]c3ccc([N+](=O)[O-])cc3)nc(N3CCN(C)CC3)n2)cccc1[N+](=O)[O-] ZINC000014921271 553521528 /nfs/dbraw/zinc/52/15/28/553521528.db2.gz STZJNLISKVMHRU-OEAKJJBVSA-N -1 3 508.499 2.638 50 30 KFEAHM COc1cc([C@H]2C3=C(Nc4[nH]c(=O)[n-]c(=O)c42)c2ccccc2C3=O)cc(Br)c1OC(C)=O ZINC000018201149 553610222 /nfs/dbraw/zinc/61/02/22/553610222.db2.gz JFNIGEPJRJEDKV-HNNXBMFYSA-N -1 3 510.300 2.925 50 30 KFEAHM COc1cc([C@@H]2C3=C(Nc4[nH]c(=O)[n-]c(=O)c42)c2ccccc2C3=O)cc(Br)c1OC(C)=O ZINC000018201150 553610218 /nfs/dbraw/zinc/61/02/18/553610218.db2.gz JFNIGEPJRJEDKV-OAHLLOKOSA-N -1 3 510.300 2.925 50 30 KFEAHM COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cc(OC)c(OC)cc2OC)c([O-])c1 ZINC000020309748 553637170 /nfs/dbraw/zinc/63/71/70/553637170.db2.gz ULCGFSMJVFLKHA-HSZRJFAPSA-N -1 3 500.548 2.957 50 30 KFEAHM COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cc(OC)c(OC)cc2OC)c([O-])c1 ZINC000020309751 553637089 /nfs/dbraw/zinc/63/70/89/553637089.db2.gz ULCGFSMJVFLKHA-QHCPKHFHSA-N -1 3 500.548 2.957 50 30 KFEAHM COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC)c(OC)c2OC)c([O-])c1 ZINC000020309761 553637083 /nfs/dbraw/zinc/63/70/83/553637083.db2.gz KPWVZSCZAXCEEG-OAQYLSRUSA-N -1 3 500.548 2.957 50 30 KFEAHM COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC)c(OC)c2OC)c([O-])c1 ZINC000020309763 553637252 /nfs/dbraw/zinc/63/72/52/553637252.db2.gz KPWVZSCZAXCEEG-NRFANRHFSA-N -1 3 500.548 2.957 50 30 KFEAHM COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cc(OC)c(OC)c(OC)c2)c([O-])c1 ZINC000020309797 553637194 /nfs/dbraw/zinc/63/71/94/553637194.db2.gz LEOQHLPRPXUVKZ-JOCHJYFZSA-N -1 3 500.548 2.957 50 30 KFEAHM COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cc(OC)c(OC)c(OC)c2)c([O-])c1 ZINC000020309801 553637205 /nfs/dbraw/zinc/63/72/05/553637205.db2.gz LEOQHLPRPXUVKZ-QFIPXVFZSA-N -1 3 500.548 2.957 50 30 KFEAHM N#Cc1ccccc1S(=O)(=O)N1CCC(c2nc3c(nnn3Cc3ccccc3Cl)c(=O)[n-]2)CC1 ZINC000020463116 553656366 /nfs/dbraw/zinc/65/63/66/553656366.db2.gz CHJUMWAFZIZKJS-UHFFFAOYSA-N -1 3 509.979 2.656 50 30 KFEAHM N#Cc1ccccc1S(=O)(=O)N1CCC(c2nc3c(nnn3Cc3cccc(Cl)c3)c(=O)[n-]2)CC1 ZINC000020463128 553656455 /nfs/dbraw/zinc/65/64/55/553656455.db2.gz QEGYGMIXNHBIAW-UHFFFAOYSA-N -1 3 509.979 2.656 50 30 KFEAHM Cc1nn(C)cc1Cn1c(=O)[n-]c(=O)c2c1NC(c1ccc(F)cc1)=NC2(C(F)(F)F)C(F)(F)F ZINC000020602313 553677680 /nfs/dbraw/zinc/67/76/80/553677680.db2.gz SETGQDSMBDHSRR-UHFFFAOYSA-N -1 3 504.366 2.958 50 30 KFEAHM N#Cc1ccccc1Cn1nnc2c1nc(C1CCN(S(=O)(=O)c3ccccc3Cl)CC1)[n-]c2=O ZINC000020869161 553700785 /nfs/dbraw/zinc/70/07/85/553700785.db2.gz CGQOXQZHNLXULW-UHFFFAOYSA-N -1 3 509.979 2.656 50 30 KFEAHM C=CCN(CC=C)C(=O)c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2cc(OC)ccc2OC)c1 ZINC000033033239 553892058 /nfs/dbraw/zinc/89/20/58/553892058.db2.gz KLVOZEIYQBVHIZ-UHFFFAOYSA-N -1 3 500.621 2.728 50 30 KFEAHM C=CCN(CC=C)C(=O)c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2ccc(OC)c(OC)c2)c1 ZINC000033033264 553892294 /nfs/dbraw/zinc/89/22/94/553892294.db2.gz WHJWYQPDNRDGMZ-UHFFFAOYSA-N -1 3 500.621 2.728 50 30 KFEAHM C=CCN(CC=C)C(=O)c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2cc(C)ccc2NC(C)=O)c1 ZINC000033033571 553893091 /nfs/dbraw/zinc/89/30/91/553893091.db2.gz WTIZIRBPDXTLJG-UHFFFAOYSA-N -1 3 511.648 2.978 50 30 KFEAHM COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN2CCOCC2)cc(Br)c1[O-] ZINC000053308061 554335508 /nfs/dbraw/zinc/33/55/08/554335508.db2.gz QWZXMMAFZAGPJZ-QFIPXVFZSA-N -1 3 575.412 2.845 50 30 KFEAHM COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN2CCOCC2)cc(Br)c1[O-] ZINC000053308064 554335474 /nfs/dbraw/zinc/33/54/74/554335474.db2.gz QWZXMMAFZAGPJZ-JOCHJYFZSA-N -1 3 575.412 2.845 50 30 KFEAHM CCOc1cc(Br)c(Br)c(C=NN=c2nc(N3CCOCC3)[nH]c(N3CCOCC3)n2)c1[O-] ZINC000097994475 554032061 /nfs/dbraw/zinc/03/20/61/554032061.db2.gz HLHREYZENPGSLK-FSJBWODESA-N -1 3 587.273 2.620 50 30 KFEAHM COc1cc(C=NN=c2nc(N3CCCC3)[nH]c(N3CCOCC3)n2)c(Br)c(Br)c1[O-] ZINC000097997772 554040612 /nfs/dbraw/zinc/04/06/12/554040612.db2.gz RPYFCWKNMFUBKP-SSDVNMTOSA-N -1 3 557.247 2.994 50 30 KFEAHM CCN(CC)S(=O)(=O)c1ccc(C(=O)C2=C([O-])C(=O)N([C@@H]3CCS(=O)(=O)C3)[C@@H]2c2ccccc2F)cc1 ZINC000098048216 554160465 /nfs/dbraw/zinc/16/04/65/554160465.db2.gz DCPOZSFQZFQFDF-VGOFRKELSA-N -1 3 550.630 2.622 50 30 KFEAHM CCN(CC)S(=O)(=O)c1ccc(C(=O)C2=C([O-])C(=O)N([C@@H]3CCS(=O)(=O)C3)[C@H]2c2ccccc2F)cc1 ZINC000098048217 554160478 /nfs/dbraw/zinc/16/04/78/554160478.db2.gz DCPOZSFQZFQFDF-VGSWGCGISA-N -1 3 550.630 2.622 50 30 KFEAHM CCN(CC)S(=O)(=O)c1ccc(C(=O)C2=C([O-])C(=O)N([C@H]3CCS(=O)(=O)C3)[C@@H]2c2ccccc2F)cc1 ZINC000098048218 554160729 /nfs/dbraw/zinc/16/07/29/554160729.db2.gz DCPOZSFQZFQFDF-HTAPYJJXSA-N -1 3 550.630 2.622 50 30 KFEAHM CCN(CC)S(=O)(=O)c1ccc(C(=O)C2=C([O-])C(=O)N([C@H]3CCS(=O)(=O)C3)[C@H]2c2ccccc2F)cc1 ZINC000098048219 554160740 /nfs/dbraw/zinc/16/07/40/554160740.db2.gz DCPOZSFQZFQFDF-JTSKRJEESA-N -1 3 550.630 2.622 50 30 KFEAHM [O-]c1c(Br)cc(Br)cc1CN=Nc1nc(N2CCCC2)nc(N2CCOCC2)n1 ZINC000100037781 554191515 /nfs/dbraw/zinc/19/15/15/554191515.db2.gz HWEPZPPYNQRRKI-SRZZPIQSSA-N -1 3 527.221 2.985 50 30 KFEAHM COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN2CCOCC2)cc(Br)c1[O-] ZINC000102550401 554961341 /nfs/dbraw/zinc/96/13/41/554961341.db2.gz JWHUMJSOOGMNAI-HOGKFDNTSA-N -1 3 575.412 2.688 50 30 KFEAHM COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN2CCOCC2)cc(Br)c1[O-] ZINC000102550408 554961270 /nfs/dbraw/zinc/96/12/70/554961270.db2.gz JWHUMJSOOGMNAI-MOBKVPTQSA-N -1 3 575.412 2.688 50 30 KFEAHM CC(C)[C@H]([N-]S(=O)(=O)c1cccc2c1N=S=N2)C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1C#N ZINC000102933781 555160867 /nfs/dbraw/zinc/16/08/67/555160867.db2.gz VZEZTIHYWABBAO-SFHVURJKSA-N -1 3 518.533 2.678 50 30 KFEAHM CC(C)[C@@H]([N-]S(=O)(=O)c1cccc2c1N=S=N2)C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1C#N ZINC000102933786 555161070 /nfs/dbraw/zinc/16/10/70/555161070.db2.gz VZEZTIHYWABBAO-GOSISDBHSA-N -1 3 518.533 2.678 50 30 KFEAHM N#Cc1ccccc1N1CCN(Cc2cc(=O)[n-]c(N3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)n2)CC1 ZINC000103330707 555359370 /nfs/dbraw/zinc/35/93/70/555359370.db2.gz BXNXVHSJOQWLGF-UHFFFAOYSA-N -1 3 569.691 2.628 50 30 KFEAHM N#Cc1ccccc1N1CCN(Cc2cc(=O)[n-]c(N3CCN(S(=O)(=O)c4cccc5ccccc54)CC3)n2)CC1 ZINC000104171645 571375959 /nfs/dbraw/zinc/37/59/59/571375959.db2.gz VBUBWCOVECFKHU-UHFFFAOYSA-N -1 3 569.691 2.628 50 30 KFEAHM C=CCN1C(=O)[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(Cc4ccc5c(c4)OCO5)C[C@H]32)C1=O ZINC000230025074 572179720 /nfs/dbraw/zinc/17/97/20/572179720.db2.gz UOORKPDTXVLLJA-BKMJKUGQSA-N -1 3 519.514 2.662 50 30 KFEAHM C=CCN1C(=O)[N-]C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(Cc4ccc5c(c4)OCO5)C[C@H]32)C1=O ZINC000230025081 572179565 /nfs/dbraw/zinc/17/95/65/572179565.db2.gz UOORKPDTXVLLJA-NVQXNPDNSA-N -1 3 519.514 2.662 50 30 KFEAHM COc1cc(Br)c(Br)c(C=NN=c2nc(N3CCCC3)[nH]c(N3CCOCC3)n2)c1[O-] ZINC000252595992 572267044 /nfs/dbraw/zinc/26/70/44/572267044.db2.gz CFDGMKBFBBWECN-UHFFFAOYSA-N -1 3 557.247 2.994 50 30 KFEAHM COc1cc(C=Nc2ccccc2Oc2cc(=O)n(C)c(=O)n2C)cc(I)c1[O-] ZINC000252631067 572271429 /nfs/dbraw/zinc/27/14/29/572271429.db2.gz VHMBFFIOXWVVRS-UHFFFAOYSA-N -1 3 507.284 2.946 50 30 KFEAHM C=CCn1c(=O)c(=C2Sc3ccccc3N2C)s/c1=c1\c(=CC(=O)OCC)[n-]n(-c2ccccc2)c1=O ZINC000252676630 572280414 /nfs/dbraw/zinc/28/04/14/572280414.db2.gz XQNJIENSAUUMCJ-UHFFFAOYSA-N -1 3 532.647 2.910 50 30 KFEAHM CCc1ccc(C[C@@H](O)Cn2c(NN=Cc3cc(Br)ccc3[O-])nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000261493188 572111890 /nfs/dbraw/zinc/11/18/90/572111890.db2.gz BTSBFAAFGQSNPL-FMOWSKJYSA-N -1 3 541.406 2.916 50 30 KFEAHM CCc1ccc(C[C@H](O)Cn2c(NN=Cc3cc(Br)ccc3[O-])nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000261493189 572111991 /nfs/dbraw/zinc/11/19/91/572111991.db2.gz BTSBFAAFGQSNPL-KZSFWESRSA-N -1 3 541.406 2.916 50 30 KFEAHM