smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)Nc1ccc([N-]S(=O)(=O)c2ccc3nc(C)n([N-]S(=O)(=O)c4ccc(NC(C)=O)cc4)c(=O)c3c2)cc1 ZINC000001651089 561678489 /nfs/dbraw/zinc/67/84/89/561678489.db2.gz YBSUTNRUYJLSIC-UHFFFAOYSA-N -2 1 584.636 2.355 1 0 KEAFML O=C([O-])C1N=C(c2cscc2NC(=O)[N-]S(=O)(=O)c2ccccc2Br)[N-]C(=O)C1=O ZINC000003582073 561681830 /nfs/dbraw/zinc/68/18/30/561681830.db2.gz VXFXIBJWAUFCOS-UHFFFAOYSA-N -3 1 515.323 2.175 1 0 KEAFML O=C([O-])C1N=C(c2cscc2NC(=O)[N-]S(=O)(=O)c2cccc(Br)c2)[N-]C(=O)C1=O ZINC000003582083 561681883 /nfs/dbraw/zinc/68/18/83/561681883.db2.gz RRSGSZHKHRCKLY-UHFFFAOYSA-N -3 1 515.323 2.175 1 0 KEAFML Cc1cccc2nc(C(F)(F)c3nc4ccc(C(=O)N[C@@H](C[P@](=O)([O-])O)C(=O)[O-])cc4n3C)[nH]c21 ZINC000003587582 561681986 /nfs/dbraw/zinc/68/19/86/561681986.db2.gz GTAGQWZRDZYUJC-AWEZNQCLSA-N -2 1 507.390 2.259 1 0 KEAFML Cc1cccc2nc(C(F)(F)c3nc4ccc(C(=O)N[C@@H](C[P@@](=O)([O-])O)C(=O)[O-])cc4n3C)[nH]c21 ZINC000003587582 561681984 /nfs/dbraw/zinc/68/19/84/561681984.db2.gz GTAGQWZRDZYUJC-AWEZNQCLSA-N -2 1 507.390 2.259 1 0 KEAFML Cc1cccc2[nH]c(C(F)(F)c3nc4ccc(C(=O)N[C@@H](C[P@](=O)([O-])O)C(=O)[O-])cc4n3C)nc21 ZINC000003587582 561681982 /nfs/dbraw/zinc/68/19/82/561681982.db2.gz GTAGQWZRDZYUJC-AWEZNQCLSA-N -2 1 507.390 2.259 1 0 KEAFML Cc1cccc2nc(C(F)(F)c3nc4ccc(C(=O)N[C@H](C[P@](=O)([O-])O)C(=O)[O-])cc4n3C)[nH]c21 ZINC000003587589 561681892 /nfs/dbraw/zinc/68/18/92/561681892.db2.gz GTAGQWZRDZYUJC-CQSZACIVSA-N -2 1 507.390 2.259 1 0 KEAFML Cc1cccc2nc(C(F)(F)c3nc4ccc(C(=O)N[C@H](C[P@@](=O)([O-])O)C(=O)[O-])cc4n3C)[nH]c21 ZINC000003587589 561681890 /nfs/dbraw/zinc/68/18/90/561681890.db2.gz GTAGQWZRDZYUJC-CQSZACIVSA-N -2 1 507.390 2.259 1 0 KEAFML Cc1cccc2[nH]c(C(F)(F)c3nc4ccc(C(=O)N[C@H](C[P@](=O)([O-])O)C(=O)[O-])cc4n3C)nc21 ZINC000003587589 561681889 /nfs/dbraw/zinc/68/18/89/561681889.db2.gz GTAGQWZRDZYUJC-CQSZACIVSA-N -2 1 507.390 2.259 1 0 KEAFML Cn1c2cc(C(=O)N[C@@H](C[P@](=O)([O-])O)C(=O)[O-])ccc2nc1C(F)(F)c1nc2c([nH]1)c(F)cc(F)c2F ZINC000003587595 561681876 /nfs/dbraw/zinc/68/18/76/561681876.db2.gz GBOHNVFVUQRQNR-NSHDSACASA-N -2 1 547.333 2.368 1 0 KEAFML Cn1c2cc(C(=O)N[C@H](C[P@](=O)([O-])O)C(=O)[O-])ccc2nc1C(F)(F)c1nc2c([nH]1)c(F)cc(F)c2F ZINC000003587603 561681954 /nfs/dbraw/zinc/68/19/54/561681954.db2.gz GBOHNVFVUQRQNR-LLVKDONJSA-N -2 1 547.333 2.368 1 0 KEAFML Cn1c2cc(C(=O)N[C@@H](C[P@](=O)([O-])O)C(=O)[O-])ccc2nc1C(F)(F)c1nc2c(cc(F)cc2F)[nH]1 ZINC000003587609 561681827 /nfs/dbraw/zinc/68/18/27/561681827.db2.gz HZUFEHWVBMIVMI-ZDUSSCGKSA-N -2 1 529.343 2.229 1 0 KEAFML Cn1c2cc(C(=O)N[C@H](C[P@](=O)([O-])O)C(=O)[O-])ccc2nc1C(F)(F)c1nc2c(cc(F)cc2F)[nH]1 ZINC000003587617 561681962 /nfs/dbraw/zinc/68/19/62/561681962.db2.gz HZUFEHWVBMIVMI-CYBMUJFWSA-N -2 1 529.343 2.229 1 0 KEAFML Cn1c2cc(C(=O)N[C@@H](C[P@](=O)([O-])O)C(=O)[O-])ccc2nc1C(F)(F)c1nc2cc(F)c(F)cc2[nH]1 ZINC000003587626 561681855 /nfs/dbraw/zinc/68/18/55/561681855.db2.gz DHJSFQWAEHBTIR-AWEZNQCLSA-N -2 1 529.343 2.229 1 0 KEAFML Cn1c2cc(C(=O)N[C@H](C[P@](=O)([O-])O)C(=O)[O-])ccc2nc1C(F)(F)c1nc2cc(F)c(F)cc2[nH]1 ZINC000003587634 561681902 /nfs/dbraw/zinc/68/19/02/561681902.db2.gz DHJSFQWAEHBTIR-CQSZACIVSA-N -2 1 529.343 2.229 1 0 KEAFML Cn1c2cc(C(=O)N[C@@H](C[P@](=O)([O-])O)C(=O)[O-])ccc2nc1[C@H](F)c1nc2c([nH]1)c(F)cc(F)c2F ZINC000003587744 561681920 /nfs/dbraw/zinc/68/19/20/561681920.db2.gz CVOFRTRGRUZDMM-SMDDNHRTSA-N -2 1 529.343 2.287 1 0 KEAFML Cn1c2cc(C(=O)N[C@H](C[P@](=O)([O-])O)C(=O)[O-])ccc2nc1[C@H](F)c1nc2c([nH]1)c(F)cc(F)c2F ZINC000003587751 561681998 /nfs/dbraw/zinc/68/19/98/561681998.db2.gz CVOFRTRGRUZDMM-BXUZGUMPSA-N -2 1 529.343 2.287 1 0 KEAFML Cn1c2cc(C(=O)N[C@@H](C[P@](=O)([O-])O)C(=O)[O-])ccc2nc1[C@@H](F)c1nc2c([nH]1)c(F)cc(F)c2F ZINC000003587758 561681928 /nfs/dbraw/zinc/68/19/28/561681928.db2.gz CVOFRTRGRUZDMM-FZMZJTMJSA-N -2 1 529.343 2.287 1 0 KEAFML Cn1c2cc(C(=O)N[C@H](C[P@](=O)([O-])O)C(=O)[O-])ccc2nc1[C@@H](F)c1nc2c([nH]1)c(F)cc(F)c2F ZINC000003587764 561681868 /nfs/dbraw/zinc/68/18/68/561681868.db2.gz CVOFRTRGRUZDMM-RISCZKNCSA-N -2 1 529.343 2.287 1 0 KEAFML Cn1c(Cc2nc3ccc(C(F)(F)F)cc3[nH]2)nc2ccc(C(=O)N[C@@H](C[P@](=O)([O-])O)C(=O)[O-])cc21 ZINC000003587985 561682057 /nfs/dbraw/zinc/68/20/57/561682057.db2.gz PMFIMEQVXBHDGJ-HNNXBMFYSA-N -2 1 525.380 2.420 1 0 KEAFML Cn1c(Cc2nc3ccc(C(F)(F)F)cc3[nH]2)nc2ccc(C(=O)N[C@@H](C[P@@](=O)([O-])O)C(=O)[O-])cc21 ZINC000003587985 561682056 /nfs/dbraw/zinc/68/20/56/561682056.db2.gz PMFIMEQVXBHDGJ-HNNXBMFYSA-N -2 1 525.380 2.420 1 0 KEAFML Cn1c(Cc2nc3cc(C(F)(F)F)ccc3[nH]2)nc2ccc(C(=O)N[C@@H](C[P@](=O)([O-])O)C(=O)[O-])cc21 ZINC000003587985 561682055 /nfs/dbraw/zinc/68/20/55/561682055.db2.gz PMFIMEQVXBHDGJ-HNNXBMFYSA-N -2 1 525.380 2.420 1 0 KEAFML Cn1c(Cc2nc3ccc(C(F)(F)F)cc3[nH]2)nc2ccc(C(=O)N[C@H](C[P@](=O)([O-])O)C(=O)[O-])cc21 ZINC000003587995 561682078 /nfs/dbraw/zinc/68/20/78/561682078.db2.gz PMFIMEQVXBHDGJ-OAHLLOKOSA-N -2 1 525.380 2.420 1 0 KEAFML Cn1c(Cc2nc3ccc(C(F)(F)F)cc3[nH]2)nc2ccc(C(=O)N[C@H](C[P@@](=O)([O-])O)C(=O)[O-])cc21 ZINC000003587995 561682077 /nfs/dbraw/zinc/68/20/77/561682077.db2.gz PMFIMEQVXBHDGJ-OAHLLOKOSA-N -2 1 525.380 2.420 1 0 KEAFML Cn1c(Cc2nc3cc(C(F)(F)F)ccc3[nH]2)nc2ccc(C(=O)N[C@H](C[P@](=O)([O-])O)C(=O)[O-])cc21 ZINC000003587995 561682076 /nfs/dbraw/zinc/68/20/76/561682076.db2.gz PMFIMEQVXBHDGJ-OAHLLOKOSA-N -2 1 525.380 2.420 1 0 KEAFML Cn1c2cc(C(=O)N[C@@H](C[P@](=O)([O-])O)C(=O)[O-])ccc2nc1[C@@H](F)c1nc2c(cc(F)cc2F)[nH]1 ZINC000013860259 561734439 /nfs/dbraw/zinc/73/44/39/561734439.db2.gz SMJTYLAXVKJYOO-ZFWWWQNUSA-N -2 1 511.353 2.147 1 0 KEAFML Cn1c2cc(C(=O)N[C@@H](C[P@](=O)([O-])O)C(=O)[O-])ccc2nc1[C@H](F)c1nc2c(cc(F)cc2F)[nH]1 ZINC000013860260 561734505 /nfs/dbraw/zinc/73/45/05/561734505.db2.gz SMJTYLAXVKJYOO-DZGCQCFKSA-N -2 1 511.353 2.147 1 0 KEAFML Cn1c2cc(C(=O)N[C@H](C[P@](=O)([O-])O)C(=O)[O-])ccc2nc1[C@@H](F)c1nc2c(cc(F)cc2F)[nH]1 ZINC000013860261 561734454 /nfs/dbraw/zinc/73/44/54/561734454.db2.gz SMJTYLAXVKJYOO-HIFRSBDPSA-N -2 1 511.353 2.147 1 0 KEAFML Cn1c2cc(C(=O)N[C@H](C[P@](=O)([O-])O)C(=O)[O-])ccc2nc1[C@H](F)c1nc2c(cc(F)cc2F)[nH]1 ZINC000013860262 561734433 /nfs/dbraw/zinc/73/44/33/561734433.db2.gz SMJTYLAXVKJYOO-UKRRQHHQSA-N -2 1 511.353 2.147 1 0 KEAFML Cn1c2cc(C(=O)N[C@@H](C[P@](=O)([O-])O)C(=O)[O-])ccc2nc1C(F)(F)c1nc2ccc(F)cc2[nH]1 ZINC000013860265 561734528 /nfs/dbraw/zinc/73/45/28/561734528.db2.gz LHHHQBUTWYAROZ-AWEZNQCLSA-N -2 1 511.353 2.090 1 0 KEAFML Cn1c2cc(C(=O)N[C@@H](C[P@@](=O)([O-])O)C(=O)[O-])ccc2nc1C(F)(F)c1nc2ccc(F)cc2[nH]1 ZINC000013860265 561734527 /nfs/dbraw/zinc/73/45/27/561734527.db2.gz LHHHQBUTWYAROZ-AWEZNQCLSA-N -2 1 511.353 2.090 1 0 KEAFML Cn1c2cc(C(=O)N[C@@H](C[P@](=O)([O-])O)C(=O)[O-])ccc2nc1C(F)(F)c1nc2cc(F)ccc2[nH]1 ZINC000013860265 561734526 /nfs/dbraw/zinc/73/45/26/561734526.db2.gz LHHHQBUTWYAROZ-AWEZNQCLSA-N -2 1 511.353 2.090 1 0 KEAFML Cn1c2cc(C(=O)N[C@H](C[P@](=O)([O-])O)C(=O)[O-])ccc2nc1C(F)(F)c1nc2ccc(F)cc2[nH]1 ZINC000013860266 561734500 /nfs/dbraw/zinc/73/45/00/561734500.db2.gz LHHHQBUTWYAROZ-CQSZACIVSA-N -2 1 511.353 2.090 1 0 KEAFML Cn1c2cc(C(=O)N[C@H](C[P@@](=O)([O-])O)C(=O)[O-])ccc2nc1C(F)(F)c1nc2ccc(F)cc2[nH]1 ZINC000013860266 561734499 /nfs/dbraw/zinc/73/44/99/561734499.db2.gz LHHHQBUTWYAROZ-CQSZACIVSA-N -2 1 511.353 2.090 1 0 KEAFML Cn1c2cc(C(=O)N[C@H](C[P@](=O)([O-])O)C(=O)[O-])ccc2nc1C(F)(F)c1nc2cc(F)ccc2[nH]1 ZINC000013860266 561734497 /nfs/dbraw/zinc/73/44/97/561734497.db2.gz LHHHQBUTWYAROZ-CQSZACIVSA-N -2 1 511.353 2.090 1 0 KEAFML CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@@H]1[P@](=O)([O-])C[C@@H](Cc1cc(-c2ccccc2)no1)C(=O)[O-] ZINC000014976300 561752262 /nfs/dbraw/zinc/75/22/62/561752262.db2.gz CVIOBXUQVJTZCX-LEOXJPRUSA-N -2 1 543.517 2.274 1 0 KEAFML Cn1c(Cc2nc3cc(C(N)=O)ccc3[nH]2)nc2ccc(C(=O)N[C@@H](CCCCC[P@](=O)([O-])O)C(=O)[O-])cc21 ZINC000026400574 561788216 /nfs/dbraw/zinc/78/82/16/561788216.db2.gz XHYXSUDDIAGGMO-SFHVURJKSA-N -3 1 556.516 2.060 1 0 KEAFML Cn1c(Cc2nc3cc(C(N)=O)ccc3[nH]2)nc2ccc(C(=O)N[C@H](CCCCC[P@](=O)([O-])O)C(=O)[O-])cc21 ZINC000026400578 561788231 /nfs/dbraw/zinc/78/82/31/561788231.db2.gz XHYXSUDDIAGGMO-GOSISDBHSA-N -3 1 556.516 2.060 1 0 KEAFML O=C([O-])CNC(=O)[C@H](c1nccs1)N(Cc1ccc2c(c1)OCO2)C(=O)c1ccc(C[P@@](=O)([O-])O)cc1 ZINC000026718217 561814714 /nfs/dbraw/zinc/81/47/14/561814714.db2.gz MUTHRHLHNMVLBW-HXUWFJFHSA-N -2 1 547.482 2.134 1 0 KEAFML O=C([O-])CNC(=O)[C@@H](c1nccs1)N(Cc1ccc2c(c1)OCO2)C(=O)c1ccc(C[P@@](=O)([O-])O)cc1 ZINC000026718221 561814703 /nfs/dbraw/zinc/81/47/03/561814703.db2.gz MUTHRHLHNMVLBW-FQEVSTJZSA-N -2 1 547.482 2.134 1 0 KEAFML C[C@@H](N[C@H]1C[C@H](C)N(c2nc3c(-c4ccc(F)cc4F)cc(C(=O)[O-])c(=O)n3cc2F)C1)C(=O)N[C@@H](C)C(=O)[O-] ZINC000026833393 561823448 /nfs/dbraw/zinc/82/34/48/561823448.db2.gz SUUAPODHFWJZBA-XFMPKHEZSA-N -2 1 561.517 2.012 1 0 KEAFML C[C@H](NC(=O)[C@H](C)N[C@H]1C[C@H](C)N(c2nc3c(-c4ccc(F)cc4F)cc(C(=O)[O-])c(=O)n3cc2F)C1)C(=O)[O-] ZINC000026833397 561823478 /nfs/dbraw/zinc/82/34/78/561823478.db2.gz SUUAPODHFWJZBA-ABHRYQDASA-N -2 1 561.517 2.012 1 0 KEAFML O=S(=O)([O-])c1ccc(-c2ccc(S(=O)(=O)Nc3cc(S(=O)(=O)[O-])cc4cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c43)cc2)cc1 ZINC000027551321 561868047 /nfs/dbraw/zinc/86/80/47/561868047.db2.gz AWVMSVMBQAYZPL-UHFFFAOYSA-N -4 1 679.706 2.294 1 0 KEAFML CCOC(=O)CCCCCCCCNC(=S)N1c2c(nc(N)[nH]c2=O)NC[C@@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000027757179 561883641 /nfs/dbraw/zinc/88/36/41/561883641.db2.gz UNFUSESORSWJMF-VXKWHMMOSA-N -2 1 688.808 2.281 1 0 KEAFML CCOC(=O)CCCCCCCCNC(=S)N1c2c(nc(N)[nH]c2=O)NC[C@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000027757188 561883652 /nfs/dbraw/zinc/88/36/52/561883652.db2.gz UNFUSESORSWJMF-YADHBBJMSA-N -2 1 688.808 2.281 1 0 KEAFML CCOC(=O)CCCCCCCCNC(=S)N1c2c(nc(N)[nH]c2=O)NC[C@@H]1CNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000027757198 561883627 /nfs/dbraw/zinc/88/36/27/561883627.db2.gz UNFUSESORSWJMF-FCHUYYIVSA-N -2 1 688.808 2.281 1 0 KEAFML CCOC(=O)CCCCCCCCNC(=S)N1c2c(nc(N)[nH]c2=O)NC[C@H]1CNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000027757206 561883645 /nfs/dbraw/zinc/88/36/45/561883645.db2.gz UNFUSESORSWJMF-FGZHOGPDSA-N -2 1 688.808 2.281 1 0 KEAFML CCOC(=O)CCCCCCCCNC(=O)N1c2c(nc(N)[nH]c2=O)NC[C@@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000027760967 561883928 /nfs/dbraw/zinc/88/39/28/561883928.db2.gz IIBVPPWKNMGHFQ-VXKWHMMOSA-N -2 1 672.740 2.116 1 0 KEAFML CCOC(=O)CCCCCCCCNC(=O)N1c2c(nc(N)[nH]c2=O)NC[C@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000027760975 561883972 /nfs/dbraw/zinc/88/39/72/561883972.db2.gz IIBVPPWKNMGHFQ-YADHBBJMSA-N -2 1 672.740 2.116 1 0 KEAFML CCOC(=O)CCCCCCCCNC(=O)N1c2c(nc(N)[nH]c2=O)NC[C@@H]1CNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000027760983 561883932 /nfs/dbraw/zinc/88/39/32/561883932.db2.gz IIBVPPWKNMGHFQ-FCHUYYIVSA-N -2 1 672.740 2.116 1 0 KEAFML CCOC(=O)CCCCCCCCNC(=O)N1c2c(nc(N)[nH]c2=O)NC[C@H]1CNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000027760990 561883941 /nfs/dbraw/zinc/88/39/41/561883941.db2.gz IIBVPPWKNMGHFQ-FGZHOGPDSA-N -2 1 672.740 2.116 1 0 KEAFML CS(=O)(=O)[N-]c1cc2nc(C(=O)N3CCC(Cc4ccccc4)CC3)[nH]c2cc1[N-]S(C)(=O)=O ZINC000028604136 561940585 /nfs/dbraw/zinc/94/05/85/561940585.db2.gz HJBJLMWPPHYXGW-UHFFFAOYSA-N -2 1 505.622 2.401 1 0 KEAFML Cc1cc2nc(-c3ccc([O-])c(C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)[O-])C(C)C)c3)[nH]c2cc1C ZINC000028712824 561953460 /nfs/dbraw/zinc/95/34/60/561953460.db2.gz MCGRAPOFZAAXAV-WCJKSRRJSA-N -2 1 523.590 2.401 1 0 KEAFML CC(C)=CCC/C(C)=C\C[C@@]12c3ccccc3N[C@@H]1NC[C@@H]2C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CCC(N)=O)C(=O)[O-] ZINC000028887953 561977889 /nfs/dbraw/zinc/97/78/89/561977889.db2.gz RWZFVCAWGIPZRV-ABNLLUJNSA-N -2 1 597.713 2.163 1 0 KEAFML CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@@H]1[P@](=O)([O-])C[C@H](Cc1cc(-c2ccccc2)no1)C(=O)[O-] ZINC000029051758 561994433 /nfs/dbraw/zinc/99/44/33/561994433.db2.gz CVIOBXUQVJTZCX-TZYHBYERSA-N -2 1 543.517 2.274 1 0 KEAFML O=C([O-])[C@H](Cc1ccc(OCc2nn[n-]n2)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 ZINC000029343809 562015847 /nfs/dbraw/zinc/01/58/47/562015847.db2.gz IGRGIQWZKAUHDT-OALUTQOASA-N -2 1 569.427 2.051 1 0 KEAFML Nc1nc(OCCc2ccccc2)nc2c1ncn2CCCCO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O ZINC000043072709 562645606 /nfs/dbraw/zinc/64/56/06/562645606.db2.gz BTKZAYSKYVOAKS-UHFFFAOYSA-N -3 1 567.325 2.154 1 0 KEAFML Nc1nc(OCCc2ccccc2)nc2c1ncn2CCCCO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O ZINC000043072709 562645605 /nfs/dbraw/zinc/64/56/05/562645605.db2.gz BTKZAYSKYVOAKS-UHFFFAOYSA-N -3 1 567.325 2.154 1 0 KEAFML Nc1ncnc2c1ncn2[C@H]1C=C[C@@H](OC[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])CO[C@H]2C=C[C@@H](n3cnc4c3ncnc4N)C2)C1 ZINC000049605883 562666412 /nfs/dbraw/zinc/66/64/12/562666412.db2.gz JDCKPZRCDOXPOF-SYMSYNOKSA-N -3 1 684.440 2.022 1 0 KEAFML Nc1ncnc2c1ncn2[C@@H]1C=C[C@H](OC[P@@](=O)([O-])O[P@](=O)([O-])O[P@](=O)([O-])CO[C@@H]2C=C[C@@H](n3cnc4c3ncnc4N)C2)C1 ZINC000049605884 562666420 /nfs/dbraw/zinc/66/64/20/562666420.db2.gz JDCKPZRCDOXPOF-FPCVCCKLSA-N -3 1 684.440 2.022 1 0 KEAFML Nc1ncnc2c1ncn2[C@H]1C=C[C@H](OC[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])CO[C@H]2C=C[C@@H](n3cnc4c3ncnc4N)C2)C1 ZINC000049605885 562666391 /nfs/dbraw/zinc/66/63/91/562666391.db2.gz JDCKPZRCDOXPOF-FZKCQIBNSA-N -3 1 684.440 2.022 1 0 KEAFML CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NCc1cnc(CCC[C@@H](CC(=O)[O-])C(=O)[O-])n1C)C(C)C)C(=O)[O-] ZINC000049745779 562674056 /nfs/dbraw/zinc/67/40/56/562674056.db2.gz NZZMBWKQASBUCP-YQNORIIPSA-N -3 1 647.795 2.083 1 0 KEAFML CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NCc1cnc(CCC[C@H](CC(=O)[O-])C(=O)[O-])n1C)C(C)C)C(=O)[O-] ZINC000049745781 562674049 /nfs/dbraw/zinc/67/40/49/562674049.db2.gz NZZMBWKQASBUCP-QULFXQSZSA-N -3 1 647.795 2.083 1 0 KEAFML Nc1ncnc2c1ncn2[C@@H]1C=C[C@H](OC[P@@](=O)([O-])O[P@](=O)([O-])C(Br)(Br)P(=O)([O-])[O-])C1 ZINC000049802112 562685441 /nfs/dbraw/zinc/68/54/41/562685441.db2.gz JUPXCJHIGDCCSC-SFYZADRCSA-N -4 1 627.016 2.218 1 0 KEAFML Nc1ncnc2c1ncn2[C@@H]1C=C[C@H](OC[P@@](=O)([O-])O[P@](=O)([O-])C(Br)(Br)[P@](=O)([O-])O)C1 ZINC000049802112 562685440 /nfs/dbraw/zinc/68/54/40/562685440.db2.gz JUPXCJHIGDCCSC-SFYZADRCSA-N -3 1 627.016 2.218 1 0 KEAFML CCCSc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])C(Cl)(Cl)[P@](=O)([O-])O)[C@@H](O)[C@H]2O)c(NCCSC)n1 ZINC000049802527 562685738 /nfs/dbraw/zinc/68/57/38/562685738.db2.gz CPFVRNJMMNSSHX-SDBHATRESA-N -3 1 722.396 2.308 1 0 KEAFML CCCSc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])C(Cl)(Cl)[P@@](=O)([O-])O)[C@@H](O)[C@H]2O)c(NCCSC)n1 ZINC000049802527 562685737 /nfs/dbraw/zinc/68/57/37/562685737.db2.gz CPFVRNJMMNSSHX-SDBHATRESA-N -3 1 722.396 2.308 1 0 KEAFML C[C@@H](NC(=O)[C@@H](C)N[C@H]1C[C@H](C)N(c2nc3c(-c4ccc(F)cc4F)cc(C(=O)[O-])c(=O)n3cc2F)C1)C(=O)[O-] ZINC000058689659 562701574 /nfs/dbraw/zinc/70/15/74/562701574.db2.gz SUUAPODHFWJZBA-JLNYLFASSA-N -2 1 561.517 2.012 1 0 KEAFML O=C([O-])CCC(=O)N(Cc1cccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])c1)c1ccc(C=C2SC(=O)[N-]C2=O)cc1 ZINC000072109241 562721569 /nfs/dbraw/zinc/72/15/69/562721569.db2.gz CMNAAHXCZGPHCG-PQDCBLBRSA-N -4 1 583.575 2.456 1 0 KEAFML O=C([O-])CC[C@@H](NC(=O)c1cccc(CN(C(=O)CC(=O)[O-])c2ccc(C=C3SC(=O)[N-]C3=O)cc2)c1)C(=O)[O-] ZINC000072109333 562721567 /nfs/dbraw/zinc/72/15/67/562721567.db2.gz SRRFRKPCNPVBLH-NPBUNYCVSA-N -4 1 569.548 2.066 1 0 KEAFML O=C([O-])CC[C@@H](NC(=O)c1ccc(COc2ccc(C=C3SC(=O)[N-]C3=O)cc2OCC(=O)[O-])cc1)C(=O)[O-] ZINC000073197411 562735381 /nfs/dbraw/zinc/73/53/81/562735381.db2.gz CDUCSSSPBSBIQT-DZGUVLCISA-N -4 1 558.521 2.101 1 0 KEAFML O=C([O-])CC[C@@H](NS(=O)(=O)c1ccc(COc2cccc(C=C3SC(=O)[N-]C3=O)c2)cc1)C(=O)[O-] ZINC000073197819 562735501 /nfs/dbraw/zinc/73/55/01/562735501.db2.gz INIVWJXCSMBDGS-LVSMMTLPSA-N -3 1 520.541 2.186 1 0 KEAFML O=C([O-])CC[C@@H](NS(=O)(=O)c1ccc(COc2ccc(C=C3SC(=O)[N-]C3=O)cc2)cc1)C(=O)[O-] ZINC000073220732 562736302 /nfs/dbraw/zinc/73/63/02/562736302.db2.gz BZCXCLVFYJNKLW-LVSMMTLPSA-N -3 1 520.541 2.186 1 0 in-vitro KEAFML COc1ccc(-c2cc(=O)c3c([O-])c(OC4CCCCC4)c(O[C@@H]4O[C@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@H]4O)cc3o2)cc1 ZINC000085506516 560074534 /nfs/dbraw/zinc/07/45/34/560074534.db2.gz GDFQZXQZNDFJAX-LAPBSPHLSA-N -2 1 558.536 2.157 1 0 biogenic,in-vitro KEAFML CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](N)Cc1ccccc1)[C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000095540500 562755762 /nfs/dbraw/zinc/75/57/62/562755762.db2.gz MFRKVXMTBRZSQE-ZGPTWHFNSA-N -2 1 805.974 2.402 1 0 KEAFML COCCNc1nc(SCCC(F)(F)F)nc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])C(Cl)(Cl)[P@](=O)([O-])O)[C@@H](O)[C@H]1O ZINC000095543218 562757152 /nfs/dbraw/zinc/75/71/52/562757152.db2.gz RNOYIBWKKFGGTB-IDTAVKCVSA-N -3 1 760.298 2.134 1 0 KEAFML COCCNc1nc(SCCC(F)(F)F)nc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])C(Cl)(Cl)[P@@](=O)([O-])O)[C@@H](O)[C@H]1O ZINC000095543218 562757151 /nfs/dbraw/zinc/75/71/51/562757151.db2.gz RNOYIBWKKFGGTB-IDTAVKCVSA-N -3 1 760.298 2.134 1 0 KEAFML CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000095544667 562757756 /nfs/dbraw/zinc/75/77/56/562757756.db2.gz MFRKVXMTBRZSQE-MFNJSQIASA-N -2 1 805.974 2.402 1 0 KEAFML O=c1[n-]c(=O)c(Cl)c(CSc2nc3c(-c4ccc(I)cc4)c[n-]n3c(=O)n2)[nH]1 ZINC000103288824 562824003 /nfs/dbraw/zinc/82/40/03/562824003.db2.gz VTAFLJHIRCEKTM-UHFFFAOYSA-N -2 1 528.719 2.012 1 0 KEAFML Cc1cn([C@H]2C[C@H](n3nncc3-c3cccc4ccccc43)[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)O2)c(=O)[nH]c1=O ZINC000150525292 562843749 /nfs/dbraw/zinc/84/37/49/562843749.db2.gz WCFKPIGECORAJL-DFQSSKMNSA-N -3 1 659.378 2.129 1 0 KEAFML Cc1cn([C@H]2C[C@H](n3nncc3-c3cccc4ccccc43)[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)O2)c(=O)[nH]c1=O ZINC000150525292 562843748 /nfs/dbraw/zinc/84/37/48/562843748.db2.gz WCFKPIGECORAJL-DFQSSKMNSA-N -3 1 659.378 2.129 1 0 KEAFML NC(=O)C[C@@H]1NC(=O)C2(CCCCC2)NC(=O)[C@@H](CC(=O)[O-])[C@@H](c2ccc(C[P@](=O)([O-])O)cc2)/C=C/C[C@@H](CC2=c3ccccc3=CCC2)CNC1=O ZINC000150528557 562843783 /nfs/dbraw/zinc/84/37/83/562843783.db2.gz SZBXCUMMOMSDKH-FETINEJHSA-N -2 1 748.814 2.226 1 0 KEAFML C[C@@H](NC(=O)[C@H](C)N[C@H]1C[C@H](C)N(c2nc3c(-c4ccc(F)cc4F)cc(C(=O)[O-])c(=O)n3cc2F)C1)C(=O)[O-] ZINC000169341468 562860859 /nfs/dbraw/zinc/86/08/59/562860859.db2.gz SUUAPODHFWJZBA-XPCVCDNBSA-N -2 1 561.517 2.012 1 0 KEAFML