smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#CC1C(=O)Nc2nc(Nc3ccccc3)[nH]c(=O)c2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000019961372 558315863 /nfs/dbraw/zinc/31/58/63/558315863.db2.gz MUGPPUAVXHYETM-LSDHHAIUSA-N 0 2 402.370 2.645 40 30 HFEBLN N#C[C@@H]1C(=O)Nc2nc(Nc3ccccc3)[nH]c(=O)c2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000019961372 558315865 /nfs/dbraw/zinc/31/58/65/558315865.db2.gz MUGPPUAVXHYETM-LSDHHAIUSA-N 0 2 402.370 2.645 40 30 HFEBLN C[C@@]12OC3=C(C(=O)CC(C)(C)C3)[C@H](c3ccccc3)[C@H]1S(=O)(=O)C[C@H]2[N+](=O)[O-] ZINC000005302867 560737339 /nfs/dbraw/zinc/73/73/39/560737339.db2.gz SOSIPSNVMAZTPY-HNAWSFBYSA-N 0 2 405.472 2.645 40 30 HFEBLN C[C@@]12OC3=C(C(=O)CC(C)(C)C3)[C@H](c3ccccc3)[C@H]1S(=O)(=O)CC2[N+](=O)[O-] ZINC000005302867 560737341 /nfs/dbraw/zinc/73/73/41/560737341.db2.gz SOSIPSNVMAZTPY-HNAWSFBYSA-N 0 2 405.472 2.645 40 30 HFEBLN COc1ccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)C(=O)C(=O)N2C)c(OC)c1 ZINC000005408734 560627135 /nfs/dbraw/zinc/62/71/35/560627135.db2.gz INDVPPQTNMHVGF-IBGZPJMESA-N 0 2 413.426 2.929 40 30 HFEBLN C#CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccccc3CC)C2=O)cc1OC ZINC000408866458 560648471 /nfs/dbraw/zinc/64/84/71/560648471.db2.gz GUHPAYLGFSBDLZ-LGMDPLHJSA-N 0 2 404.422 2.936 40 30 HFEBLN C=CCOc1cccc(/C=C2/C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)c1 ZINC000408939440 560656203 /nfs/dbraw/zinc/65/62/03/560656203.db2.gz SNYNWJLZRZIZAO-AQTBWJFISA-N 0 2 406.394 2.704 40 30 HFEBLN C#CCOc1ccc([C@@H]2CN(C)[C@@]3(c4ccccc4NC3=O)[C@@H]2[N+](=O)[O-])cc1OCC ZINC000408563401 557453759 /nfs/dbraw/zinc/45/37/59/557453759.db2.gz AIIBSRQUIBKIJO-YTJPUZGESA-N 0 2 421.453 2.619 40 30 HFEBLN C#CCOc1ccc([C@@H]2CN(C)[C@]3(c4ccccc4NC3=O)[C@H]2[N+](=O)[O-])cc1Cl ZINC000408564812 557472288 /nfs/dbraw/zinc/47/22/88/557472288.db2.gz FVWMZLIUESSCQY-ONTRVFCTSA-N 0 2 411.845 2.874 40 30 HFEBLN Cc1ccc(NC(=O)CC2S/C(=N\N=C3/c4cc(C)ccc4NC3=O)NC2=O)cc1 ZINC000016712085 558801885 /nfs/dbraw/zinc/80/18/85/558801885.db2.gz RDLHXBUFRUEOQV-MRXNPFEDSA-N 0 2 421.482 2.576 40 30 HFEBLN Cc1ccc(NC(=O)C[C@H]2S/C(=N\N=C3/c4cc(C)ccc4NC3=O)NC2=O)cc1 ZINC000016712085 558801888 /nfs/dbraw/zinc/80/18/88/558801888.db2.gz RDLHXBUFRUEOQV-MRXNPFEDSA-N 0 2 421.482 2.576 40 30 HFEBLN C=CCSc1nnc(NS(=O)(=O)c2ccc(OC)c(NC(C)=O)c2)s1 ZINC000223520850 559124216 /nfs/dbraw/zinc/12/42/16/559124216.db2.gz VOCGTDYMBUSHMP-UHFFFAOYSA-N 0 2 400.507 2.584 40 30 HFEBLN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)ccc1OCC#N ZINC000408845446 560646495 /nfs/dbraw/zinc/64/64/95/560646495.db2.gz GXLJZRLFEMAHSJ-GZTJUZNOSA-N 0 2 405.410 2.881 40 30 HFEBLN C#CCOc1ccc([C@@H]2CN(C)[C@]3(c4ccccc4NC3=O)[C@@H]2[N+](=O)[O-])cc1OCC ZINC000408563393 557453000 /nfs/dbraw/zinc/45/30/00/557453000.db2.gz AIIBSRQUIBKIJO-POCHDABASA-N 0 2 421.453 2.619 40 30 HFEBLN C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1OCC ZINC000006600540 560631972 /nfs/dbraw/zinc/63/19/72/560631972.db2.gz KCZFHOSDVYYFEH-QGOAFFKASA-N 0 2 420.421 2.772 40 30 HFEBLN C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OCC)cc3)C2=O)cc1 ZINC000408805592 560643392 /nfs/dbraw/zinc/64/33/92/560643392.db2.gz HCVVLAAENNUKAV-XMHGGMMESA-N 0 2 418.405 2.542 40 30 HFEBLN CCOc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(F)c3)C2=O)ccc1OCC#N ZINC000408914333 560653755 /nfs/dbraw/zinc/65/37/55/560653755.db2.gz XQVPTDYKMHTHQT-MHWRWJLKSA-N 0 2 409.373 2.793 40 30 HFEBLN C[C@]12OC3=C(C(=O)CC(C)(C)C3)[C@@H](c3ccccc3)[C@@H]1S(=O)(=O)C[C@H]2[N+](=O)[O-] ZINC000254308925 569318532 /nfs/dbraw/zinc/31/85/32/569318532.db2.gz SOSIPSNVMAZTPY-ZTRFORPCSA-N 0 2 405.472 2.645 40 30 HFEBLN C[C@]12OC3=C(C(=O)CC(C)(C)C3)[C@@H](c3ccccc3)[C@@H]1S(=O)(=O)CC2[N+](=O)[O-] ZINC000254308925 569318533 /nfs/dbraw/zinc/31/85/33/569318533.db2.gz SOSIPSNVMAZTPY-ZTRFORPCSA-N 0 2 405.472 2.645 40 30 HFEBLN C#CCOc1ccc([C@@H]2CN(C)[C@]3(c4ccccc4NC3=O)[C@@H]2[N+](=O)[O-])cc1Cl ZINC000408564813 557472341 /nfs/dbraw/zinc/47/23/41/557472341.db2.gz FVWMZLIUESSCQY-UQIDSAAFSA-N 0 2 411.845 2.874 40 30 HFEBLN Cc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)O[C@]3(C)[C@@H]([N+](=O)[O-])CS(=O)(=O)[C@H]23)cc1 ZINC000102671368 559151826 /nfs/dbraw/zinc/15/18/26/559151826.db2.gz IZDMXNTUZUAPBC-MHYXUVESSA-N 0 2 419.499 2.953 40 30 HFEBLN Cc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)O[C@]3(C)C([N+](=O)[O-])CS(=O)(=O)[C@H]23)cc1 ZINC000102671368 559151828 /nfs/dbraw/zinc/15/18/28/559151828.db2.gz IZDMXNTUZUAPBC-MHYXUVESSA-N 0 2 419.499 2.953 40 30 HFEBLN Cc1nnc(S)n(/N=C/c2cn(Cc3ccccc3C#N)c3ccccc23)c1=O ZINC000408822250 560645632 /nfs/dbraw/zinc/64/56/32/560645632.db2.gz LJGRMJFFPRAHLH-FOKLQQMPSA-N 0 2 400.467 2.992 40 30 HFEBLN O=[N+]([O-])c1cc(C=NNc2nc(Nc3ccccc3)nc(N3CCCC3)n2)ccc1O ZINC000408728226 557785887 /nfs/dbraw/zinc/78/58/87/557785887.db2.gz XGXVWDXMJLFLJU-FYJGNVAPSA-N 0 2 420.433 2.697 40 30 HFEBLN C=CCOc1cc(OC)ccc1/C=C1\C(=O)NC(=O)N(c2cccc([N+](=O)[O-])c2)C1=O ZINC000408805822 560643413 /nfs/dbraw/zinc/64/34/13/560643413.db2.gz HVJMHWGRCOUULC-LICLKQGHSA-N 0 2 423.381 2.835 40 30 HFEBLN Cc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)O[C@]3(C)[C@H]([N+](=O)[O-])CS(=O)(=O)[C@@H]23)cc1 ZINC000004784675 568420596 /nfs/dbraw/zinc/42/05/96/568420596.db2.gz IZDMXNTUZUAPBC-QRKMNUTDSA-N 0 2 419.499 2.953 40 30 HFEBLN Cc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)O[C@]3(C)C([N+](=O)[O-])CS(=O)(=O)[C@@H]23)cc1 ZINC000004784675 568420598 /nfs/dbraw/zinc/42/05/98/568420598.db2.gz IZDMXNTUZUAPBC-QRKMNUTDSA-N 0 2 419.499 2.953 40 30 HFEBLN C=CCSc1nnc(NS(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)s1 ZINC000223714988 519091063 /nfs/dbraw/zinc/09/10/63/519091063.db2.gz HZZCMXJMHJBZTL-UHFFFAOYSA-N 0 2 422.557 2.916 40 30 HFEBLN C#CCOc1cc(OC)ccc1/C=C1\C(=O)NC(=O)N(c2ccc(CC)cc2)C1=O ZINC000408806334 560643543 /nfs/dbraw/zinc/64/35/43/560643543.db2.gz BBEZSEBDCWTJDD-CPNJWEJPSA-N 0 2 404.422 2.936 40 30 HFEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc(OC)c1O ZINC000408952351 560657190 /nfs/dbraw/zinc/65/71/90/560657190.db2.gz NKMRGQGYONGEKB-OVCLIPMQSA-N 0 2 422.393 2.524 40 30 HFEBLN C[C@]12OC3=C(C(=O)CC(C)(C)C3)[C@H](c3ccccc3)[C@@H]1S(=O)(=O)C[C@H]2[N+](=O)[O-] ZINC000254308914 569318511 /nfs/dbraw/zinc/31/85/11/569318511.db2.gz SOSIPSNVMAZTPY-NDUPCHFUSA-N 0 2 405.472 2.645 40 30 HFEBLN C[C@]12OC3=C(C(=O)CC(C)(C)C3)[C@H](c3ccccc3)[C@@H]1S(=O)(=O)CC2[N+](=O)[O-] ZINC000254308914 569318512 /nfs/dbraw/zinc/31/85/12/569318512.db2.gz SOSIPSNVMAZTPY-NDUPCHFUSA-N 0 2 405.472 2.645 40 30 HFEBLN N#Cc1ccccc1NC=C1C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O ZINC000408531389 557303904 /nfs/dbraw/zinc/30/39/04/557303904.db2.gz GVJWECMSJWNZII-AWEZNQCLSA-N 0 2 411.215 2.922 40 30 HFEBLN N#CCN1CCC[C@H]1c1ccnc(Nc2nc(C(=O)NCc3ccco3)cs2)n1 ZINC000585294362 559127123 /nfs/dbraw/zinc/12/71/23/559127123.db2.gz QGTVXOMTAKYVON-INIZCTEOSA-N 0 2 409.475 2.860 40 30 HFEBLN CCCCNC(O)=NS(=O)(=O)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000002889847 568814728 /nfs/dbraw/zinc/81/47/28/568814728.db2.gz RGVNBDYTTOZBSA-UHFFFAOYSA-N 0 2 420.447 2.840 40 30 HFEBLN C=CCOc1ccc([C@@H]2CN(C)[C@@]3(c4ccccc4NC3=O)[C@@H]2[N+](=O)[O-])cc1OC ZINC000408565301 557463489 /nfs/dbraw/zinc/46/34/89/557463489.db2.gz JLFHIBPJUGTFJG-GNSUPJDDSA-N 0 2 409.442 2.782 40 30 HFEBLN C=CCSc1nnc(NS(=O)(=O)c2ccc3c(c2)CCN3C(=O)CC)s1 ZINC000223657828 559163500 /nfs/dbraw/zinc/16/35/00/559163500.db2.gz WGNUBCKVCXBRFY-UHFFFAOYSA-N 0 2 410.546 2.916 40 30 HFEBLN COc1ccc(/C=N/N=C2\NC(=O)C(CC(=O)Nc3ccccc3F)S2)cc1 ZINC000005157002 560624846 /nfs/dbraw/zinc/62/48/46/560624846.db2.gz FDQWRFAKXREABO-BTZNOAQDSA-N 0 2 400.435 2.785 40 30 HFEBLN COc1ccc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)Nc3ccccc3F)S2)cc1 ZINC000005157002 560624848 /nfs/dbraw/zinc/62/48/48/560624848.db2.gz FDQWRFAKXREABO-BTZNOAQDSA-N 0 2 400.435 2.785 40 30 HFEBLN CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)ccc1OCC#N ZINC000408784431 560641390 /nfs/dbraw/zinc/64/13/90/560641390.db2.gz SOMPZIZJZFQFGN-SFQUDFHCSA-N 0 2 405.410 2.963 40 30 HFEBLN C=CCOc1ccccc1/C=C1\C(=O)NC(=O)N(c2ccc(C(=O)OC)cc2)C1=O ZINC000408801896 560642551 /nfs/dbraw/zinc/64/25/51/560642551.db2.gz WODNEQJZIVHDMD-GHRIWEEISA-N 0 2 406.394 2.704 40 30 HFEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc(OCC)c1O ZINC000409072633 560673473 /nfs/dbraw/zinc/67/34/73/560673473.db2.gz JZVMWUGONPPUJW-GZTJUZNOSA-N 0 2 408.410 2.891 40 30 HFEBLN CC(=O)Oc1ccc(NC(=O)CC2S/C(=N/N=C3CCCCC3)NC2=O)cc1 ZINC000032597892 519759328 /nfs/dbraw/zinc/75/93/28/519759328.db2.gz AFZTUJDQXNXNSL-MRXNPFEDSA-N 0 2 402.476 2.848 40 30 HFEBLN CC(=O)Oc1ccc(NC(=O)C[C@H]2S/C(=N/N=C3CCCCC3)NC2=O)cc1 ZINC000032597892 519759330 /nfs/dbraw/zinc/75/93/30/519759330.db2.gz AFZTUJDQXNXNSL-MRXNPFEDSA-N 0 2 402.476 2.848 40 30 HFEBLN N#Cc1ccccc1NC=C1C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O ZINC000408531400 557304218 /nfs/dbraw/zinc/30/42/18/557304218.db2.gz GVJWECMSJWNZII-CQSZACIVSA-N 0 2 411.215 2.922 40 30 HFEBLN C=CCOc1ccc([C@@H]2CN(C)[C@@]3(c4ccccc4NC3=O)[C@H]2[N+](=O)[O-])cc1OC ZINC000408565303 557463605 /nfs/dbraw/zinc/46/36/05/557463605.db2.gz JLFHIBPJUGTFJG-LVWPNOBMSA-N 0 2 409.442 2.782 40 30 HFEBLN Cc1c(/N=C2\SCC(=O)N2/N=C/c2ccccc2O)c(=O)n(-c2ccccc2)n1C ZINC000001469724 557269164 /nfs/dbraw/zinc/26/91/64/557269164.db2.gz HQMFRSRJNXRPPH-FNUFSRGGSA-N 0 2 421.482 2.787 40 30 HFEBLN N#Cc1ccc(NC=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000408534050 557319381 /nfs/dbraw/zinc/31/93/81/557319381.db2.gz KYCRERFYQLKJHI-OAHLLOKOSA-N 0 2 411.215 2.922 40 30 HFEBLN CN(C)c1nc(=NN=Cc2cccc([N+](=O)[O-])c2O)nc(Nc2ccc(F)cc2)[nH]1 ZINC000408721149 557768973 /nfs/dbraw/zinc/76/89/73/557768973.db2.gz LHGNUTMZXDZPCZ-KEBDBYFISA-N 0 2 412.385 2.880 40 30 HFEBLN N#CCN1CCC[C@H](c2ccnc(Nc3nc(C(=O)NCc4ccco4)cs3)n2)C1 ZINC000585294932 559137835 /nfs/dbraw/zinc/13/78/35/559137835.db2.gz WCPLNSPWQKHJQE-AWEZNQCLSA-N 0 2 423.502 2.903 40 30 HFEBLN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCC#N ZINC000408778401 560640831 /nfs/dbraw/zinc/64/08/31/560640831.db2.gz UALHEFVXXVYREF-XNTDXEJSSA-N 0 2 411.801 2.917 40 30 HFEBLN C=CCOc1cc(OC)ccc1/C=C1\C(=O)NC(=O)N(c2ccc(OC)cc2)C1=O ZINC000408810747 560643995 /nfs/dbraw/zinc/64/39/95/560643995.db2.gz URMWXUGIYLPOEY-LDADJPATSA-N 0 2 408.410 2.935 40 30 HFEBLN CCc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCC#N)c(OC)c3)C2=O)cc1 ZINC000408987994 560661876 /nfs/dbraw/zinc/66/18/76/560661876.db2.gz QBQDOHDWWQQIOB-ATVHPVEESA-N 0 2 405.410 2.826 40 30 HFEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc(OC)c1OC ZINC000409068424 560672588 /nfs/dbraw/zinc/67/25/88/560672588.db2.gz RKNVTLWSJMORLG-GZTJUZNOSA-N 0 2 408.410 2.804 40 30 HFEBLN Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1O ZINC000409300200 560707879 /nfs/dbraw/zinc/70/78/79/560707879.db2.gz VCCHOPZLTBMJJG-UHFFFAOYSA-N 0 2 403.192 2.963 40 30 HFEBLN C#CCOc1c(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc(Br)cc1OC ZINC000409321158 560709156 /nfs/dbraw/zinc/70/91/56/560709156.db2.gz FGHMSOCAWSUQOP-PLNGDYQASA-N 0 2 422.191 2.750 40 30 HFEBLN C[C@@]12OC3=C(C(=O)CC(C)(C)C3)[C@@H](c3ccccc3)[C@H]1S(=O)(=O)C[C@H]2[N+](=O)[O-] ZINC000005302901 560737376 /nfs/dbraw/zinc/73/73/76/560737376.db2.gz SOSIPSNVMAZTPY-CIWUYKSXSA-N 0 2 405.472 2.645 40 30 HFEBLN C[C@@]12OC3=C(C(=O)CC(C)(C)C3)[C@@H](c3ccccc3)[C@H]1S(=O)(=O)CC2[N+](=O)[O-] ZINC000005302901 560737378 /nfs/dbraw/zinc/73/73/78/560737378.db2.gz SOSIPSNVMAZTPY-CIWUYKSXSA-N 0 2 405.472 2.645 40 30 HFEBLN C=CCSc1nnc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3C)s1 ZINC000225685178 559272121 /nfs/dbraw/zinc/27/21/21/559272121.db2.gz RYJVULPSNVKXDP-UHFFFAOYSA-N 0 2 400.532 2.530 40 30 HFEBLN C#CCOc1cc(OC)ccc1/C=C1\C(=O)NC(=O)N(c2ccc(OCC)cc2)C1=O ZINC000408818825 560644759 /nfs/dbraw/zinc/64/47/59/560644759.db2.gz YLOQRNSMGMIXJK-CPNJWEJPSA-N 0 2 420.421 2.772 40 30 HFEBLN Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1O ZINC000409305891 560708935 /nfs/dbraw/zinc/70/89/35/560708935.db2.gz OJZMEEMKICUJDD-UHFFFAOYSA-N 0 2 403.192 2.963 40 30 HFEBLN C[C@@]12OC3=C(C(=O)CC(C)(C)C3)[C@H](c3ccccc3)[C@@H]1S(=O)(=O)C[C@H]2[N+](=O)[O-] ZINC000005302875 560737356 /nfs/dbraw/zinc/73/73/56/560737356.db2.gz SOSIPSNVMAZTPY-JMVFIXPQSA-N 0 2 405.472 2.645 40 30 HFEBLN C[C@@]12OC3=C(C(=O)CC(C)(C)C3)[C@H](c3ccccc3)[C@@H]1S(=O)(=O)CC2[N+](=O)[O-] ZINC000005302875 560737358 /nfs/dbraw/zinc/73/73/58/560737358.db2.gz SOSIPSNVMAZTPY-JMVFIXPQSA-N 0 2 405.472 2.645 40 30 HFEBLN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=CNCc1ccccc1 ZINC000408538272 557346366 /nfs/dbraw/zinc/34/63/66/557346366.db2.gz ZUWVBUGTMGTEOP-BBJIBYMTSA-N 0 2 400.232 2.919 40 30 HFEBLN COc1ccc(/C=N/N=C2\NC(=O)C(CC(=O)Nc3ccc(F)cc3)S2)cc1 ZINC000005156997 560624813 /nfs/dbraw/zinc/62/48/13/560624813.db2.gz WCNYFPXASOSXAD-BTZNOAQDSA-N 0 2 400.435 2.785 40 30 HFEBLN COc1ccc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)Nc3ccc(F)cc3)S2)cc1 ZINC000005156997 560624815 /nfs/dbraw/zinc/62/48/15/560624815.db2.gz WCNYFPXASOSXAD-BTZNOAQDSA-N 0 2 400.435 2.785 40 30 HFEBLN COc1ccc([N+](=O)[O-])cc1NC=C1C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000408535379 557332182 /nfs/dbraw/zinc/33/21/82/557332182.db2.gz NVWNUWCRHHROIX-CYBMUJFWSA-N 0 2 416.777 2.858 40 30 HFEBLN N#CCN1CCC[C@H]1c1ccnc(Nc2nc(C(=O)NCc3ccncc3)cs2)n1 ZINC000585294580 559127114 /nfs/dbraw/zinc/12/71/14/559127114.db2.gz SBCREHSZQWKUKJ-KRWDZBQOSA-N 0 2 420.502 2.662 40 30 HFEBLN C#CCOc1cc(OC)ccc1/C=C1\C(=O)NC(=O)N(c2ccc(C)c(C)c2)C1=O ZINC000408818323 560644769 /nfs/dbraw/zinc/64/47/69/560644769.db2.gz XMHATTFEYSMVFV-XDHOZWIPSA-N 0 2 404.422 2.990 40 30 HFEBLN C=CCN1C(=O)/C(=C/c2cc(Cl)c(O)c(Br)c2)C(=O)NC1=S ZINC000408903819 560652537 /nfs/dbraw/zinc/65/25/37/560652537.db2.gz ZXPYYHLCOWHBPY-XBXARRHUSA-N 0 2 401.669 2.621 40 30 HFEBLN N#CCN1CCC[C@@H]1c1ccnc(Nc2nc(C(=O)NCc3ccccn3)cs2)n1 ZINC000585293361 559125877 /nfs/dbraw/zinc/12/58/77/559125877.db2.gz FMESORIFPPOGCD-QGZVFWFLSA-N 0 2 420.502 2.662 40 30 HFEBLN C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1OC ZINC000408800824 560642317 /nfs/dbraw/zinc/64/23/17/560642317.db2.gz PPMGQYALKGRMDE-MHWRWJLKSA-N 0 2 423.381 2.835 40 30 HFEBLN C#CCOc1cc(OC)ccc1/C=C1\C(=O)NC(=O)N(c2ccc(C)cc2C)C1=O ZINC000408801167 560642476 /nfs/dbraw/zinc/64/24/76/560642476.db2.gz RWXRMMRAJOYXLU-LDADJPATSA-N 0 2 404.422 2.990 40 30 HFEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc(OC)c1O ZINC000409064961 560672171 /nfs/dbraw/zinc/67/21/71/560672171.db2.gz JPIRVOGLMLEOBX-MHWRWJLKSA-N 0 2 423.381 2.704 40 30 HFEBLN Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O)c([N+](=O)[O-])c1 ZINC000409273983 560705260 /nfs/dbraw/zinc/70/52/60/560705260.db2.gz BBMMCJWXBUVVAS-UHFFFAOYSA-N 0 2 403.192 2.963 40 30 HFEBLN Cc1cc2oc(C)c(S(=O)(=O)/N=C(\O)Nc3ccc(Cl)cc3)c(=O)c2c(=O)o1 ZINC000001642408 557278289 /nfs/dbraw/zinc/27/82/89/557278289.db2.gz KPQPTZCQWUUZJS-UHFFFAOYSA-N 0 2 424.818 2.731 40 30 HFEBLN COc1ccc([N+](=O)[O-])cc1NC=C1C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000408535381 557332206 /nfs/dbraw/zinc/33/22/06/557332206.db2.gz NVWNUWCRHHROIX-ZDUSSCGKSA-N 0 2 416.777 2.858 40 30 HFEBLN C#CCOc1ccc([C@@H]2CN(C)[C@@]3(c4ccccc4NC3=O)[C@H]2[N+](=O)[O-])cc1OCC ZINC000408563397 557453100 /nfs/dbraw/zinc/45/31/00/557453100.db2.gz AIIBSRQUIBKIJO-YROCYRMSSA-N 0 2 421.453 2.619 40 30 HFEBLN COc1cc(/C=C2/C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)ccc1OCC#N ZINC000015013942 558701344 /nfs/dbraw/zinc/70/13/44/558701344.db2.gz NEHBUAJYTUMFOU-DHDCSXOGSA-N 0 2 411.801 2.917 40 30 HFEBLN Cc1ccc(NC(=O)CC2S/C(=N\N=C3/c4cc(C)ccc4NC3=O)NC2=O)cc1 ZINC000016712083 558801856 /nfs/dbraw/zinc/80/18/56/558801856.db2.gz RDLHXBUFRUEOQV-INIZCTEOSA-N 0 2 421.482 2.576 40 30 HFEBLN Cc1ccc(NC(=O)C[C@@H]2S/C(=N\N=C3/c4cc(C)ccc4NC3=O)NC2=O)cc1 ZINC000016712083 558801860 /nfs/dbraw/zinc/80/18/60/558801860.db2.gz RDLHXBUFRUEOQV-INIZCTEOSA-N 0 2 421.482 2.576 40 30 HFEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccncc3)C2=O)cc(OCC)c1OC ZINC000409390628 560718748 /nfs/dbraw/zinc/71/87/48/560718748.db2.gz GHOLFRXKDVFMMM-SFQUDFHCSA-N 0 2 407.426 2.884 40 30 HFEBLN CN(C)c1nc(=NN=Cc2cccc([N+](=O)[O-])c2O)nc(NCc2ccccc2)[nH]1 ZINC000036022861 522332065 /nfs/dbraw/zinc/33/20/65/522332065.db2.gz CFIVXXRPJOXILQ-CIAFOILYSA-N 0 2 408.422 2.610 40 30 HFEBLN COc1ccc(OC)c(NC=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c1 ZINC000408533799 557317809 /nfs/dbraw/zinc/31/78/09/557317809.db2.gz KSWCJQZDGJXVJU-CQSZACIVSA-N 0 2 401.806 2.959 40 30 HFEBLN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=CNCc1ccccc1 ZINC000408538275 557346483 /nfs/dbraw/zinc/34/64/83/557346483.db2.gz ZUWVBUGTMGTEOP-UWOKGBPVSA-N 0 2 400.232 2.919 40 30 HFEBLN COc1cc(NS(=O)(=O)c2ccc(NC=C3CCCCC3=O)cc2)nc(OC)n1 ZINC000017952845 558828880 /nfs/dbraw/zinc/82/88/80/558828880.db2.gz DVBHAUFRZBEAGP-SEYXRHQNSA-N 0 2 418.475 2.734 40 30 HFEBLN Cc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)O[C@@]3(C)[C@@H]2S(=O)(=O)C[C@H]3[N+](=O)[O-])cc1 ZINC000004784669 568420562 /nfs/dbraw/zinc/42/05/62/568420562.db2.gz IZDMXNTUZUAPBC-SHJAMOMRSA-N 0 2 419.499 2.953 40 30 HFEBLN Cc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)O[C@]3(C)C([N+](=O)[O-])CS(=O)(=O)[C@H]23)cc1 ZINC000004784669 568420563 /nfs/dbraw/zinc/42/05/63/568420563.db2.gz IZDMXNTUZUAPBC-SHJAMOMRSA-N 0 2 419.499 2.953 40 30 HFEBLN CCOC(=O)c1nc(N=NC(C(=O)c2ccccc2)C2=NC(=O)CS2)sc1C ZINC000016683064 571308518 /nfs/dbraw/zinc/30/85/18/571308518.db2.gz OCKGKUSDQYOOQZ-KGENOOAVSA-N 0 2 416.484 2.951 40 30 HFEBLN N#CC1C(=O)Nc2nc(Nc3ccccc3)[nH]c(=O)c2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000019961368 558315819 /nfs/dbraw/zinc/31/58/19/558315819.db2.gz MUGPPUAVXHYETM-GJZGRUSLSA-N 0 2 402.370 2.645 40 30 HFEBLN N#C[C@@H]1C(=O)Nc2nc(Nc3ccccc3)[nH]c(=O)c2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000019961368 558315823 /nfs/dbraw/zinc/31/58/23/558315823.db2.gz MUGPPUAVXHYETM-GJZGRUSLSA-N 0 2 402.370 2.645 40 30 HFEBLN C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1OC ZINC000408802852 560642824 /nfs/dbraw/zinc/64/28/24/560642824.db2.gz IFJRCRDRUVGBGO-LDADJPATSA-N 0 2 404.422 2.990 40 30 HFEBLN C#CCOc1ccccc1/C=C1\C(=O)NC(=O)N(c2ccc(C(=O)OCC)cc2)C1=O ZINC000408810650 560643991 /nfs/dbraw/zinc/64/39/91/560643991.db2.gz PRMHAEAEZJRWQW-NBVRZTHBSA-N 0 2 418.405 2.542 40 30 HFEBLN C#CCOc1cc(OC)ccc1/C=C1/C(=O)NC(=O)N(c2ccccc2CC)C1=O ZINC000408868307 560648705 /nfs/dbraw/zinc/64/87/05/560648705.db2.gz NXBNLOUXHIVULN-AQTBWJFISA-N 0 2 404.422 2.936 40 30 HFEBLN CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccc(O)c([N+](=O)[O-])c2)S1 ZINC000409088130 560674958 /nfs/dbraw/zinc/67/49/58/560674958.db2.gz DLFHEIZGJWSTFQ-LCYFTJDESA-N 0 2 406.416 2.648 40 30 HFEBLN C[C@]12OC3=C(C(=O)CC(C)(C)C3)[C@@H](c3ccccc3)[C@H]1S(=O)(=O)C[C@H]2[N+](=O)[O-] ZINC000016577935 569362192 /nfs/dbraw/zinc/36/21/92/569362192.db2.gz SOSIPSNVMAZTPY-QQTQMKHKSA-N 0 2 405.472 2.645 40 30 HFEBLN C[C@]12OC3=C(C(=O)CC(C)(C)C3)[C@@H](c3ccccc3)[C@H]1S(=O)(=O)CC2[N+](=O)[O-] ZINC000016577935 569362193 /nfs/dbraw/zinc/36/21/93/569362193.db2.gz SOSIPSNVMAZTPY-QQTQMKHKSA-N 0 2 405.472 2.645 40 30 HFEBLN Cc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)O[C@@]3(C)[C@@H]([N+](=O)[O-])CS(=O)(=O)[C@H]23)cc1 ZINC000013755957 558590391 /nfs/dbraw/zinc/59/03/91/558590391.db2.gz IZDMXNTUZUAPBC-NEOGFGCTSA-N 0 2 419.499 2.953 40 30 HFEBLN Cc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)O[C@@]3(C)C([N+](=O)[O-])CS(=O)(=O)[C@H]23)cc1 ZINC000013755957 558590394 /nfs/dbraw/zinc/59/03/94/558590394.db2.gz IZDMXNTUZUAPBC-NEOGFGCTSA-N 0 2 419.499 2.953 40 30 HFEBLN N#CCN1CCC[C@@H]1c1ccnc(Nc2nc(C(=O)NCc3ccco3)cs2)n1 ZINC000585294365 559127161 /nfs/dbraw/zinc/12/71/61/559127161.db2.gz QGTVXOMTAKYVON-MRXNPFEDSA-N 0 2 409.475 2.860 40 30 HFEBLN C#CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc1OC ZINC000408984825 560662089 /nfs/dbraw/zinc/66/20/89/560662089.db2.gz SVFRXJHETLOQLJ-AQTBWJFISA-N 0 2 404.422 2.936 40 30 HFEBLN C[C@]12OC3=C(C(=O)CC(C)(C)C3)[C@H](c3ccccc3)[C@H]1S(=O)(=O)C[C@H]2[N+](=O)[O-] ZINC000254308921 569318515 /nfs/dbraw/zinc/31/85/15/569318515.db2.gz SOSIPSNVMAZTPY-YNVMFWSZSA-N 0 2 405.472 2.645 40 30 HFEBLN C[C@]12OC3=C(C(=O)CC(C)(C)C3)[C@H](c3ccccc3)[C@H]1S(=O)(=O)CC2[N+](=O)[O-] ZINC000254308921 569318516 /nfs/dbraw/zinc/31/85/16/569318516.db2.gz SOSIPSNVMAZTPY-YNVMFWSZSA-N 0 2 405.472 2.645 40 30 HFEBLN C#CCOc1cc(OC)ccc1/C=C1\C(=O)NC(=O)N(c2cccc(C)c2C)C1=O ZINC000408804404 560643123 /nfs/dbraw/zinc/64/31/23/560643123.db2.gz FOKDDDMJWDONOT-LDADJPATSA-N 0 2 404.422 2.990 40 30 HFEBLN C#CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(OCC)cc3)C2=O)cc1OC ZINC000016691695 569005377 /nfs/dbraw/zinc/00/53/77/569005377.db2.gz XSDJIHLOFGBUKG-AQTBWJFISA-N 0 2 420.421 2.772 40 30 HFEBLN CC(=O)Oc1ccc(NC(=O)CC2S/C(=N/N=C3CCCCC3)NC2=O)cc1 ZINC000032597889 519759183 /nfs/dbraw/zinc/75/91/83/519759183.db2.gz AFZTUJDQXNXNSL-INIZCTEOSA-N 0 2 402.476 2.848 40 30 HFEBLN CC(=O)Oc1ccc(NC(=O)C[C@@H]2S/C(=N/N=C3CCCCC3)NC2=O)cc1 ZINC000032597889 519759185 /nfs/dbraw/zinc/75/91/85/519759185.db2.gz AFZTUJDQXNXNSL-INIZCTEOSA-N 0 2 402.476 2.848 40 30 HFEBLN N#Cc1ccc(NC=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000408534049 557319346 /nfs/dbraw/zinc/31/93/46/557319346.db2.gz KYCRERFYQLKJHI-HNNXBMFYSA-N 0 2 411.215 2.922 40 30 HFEBLN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=CNCc1ccccc1 ZINC000408538273 557346406 /nfs/dbraw/zinc/34/64/06/557346406.db2.gz ZUWVBUGTMGTEOP-PFHZTYADSA-N 0 2 400.232 2.919 40 30 HFEBLN C#CCOc1ccc([C@@H]2CN(C)[C@@]3(c4ccccc4NC3=O)[C@H]2[N+](=O)[O-])cc1Cl ZINC000408564806 557472337 /nfs/dbraw/zinc/47/23/37/557472337.db2.gz FVWMZLIUESSCQY-JBYOLUDKSA-N 0 2 411.845 2.874 40 30 HFEBLN Cc1c(/N=C2\SCC(=O)N2/N=C/c2ccc(O)cc2)c(=O)n(-c2ccccc2)n1C ZINC000016711875 558801880 /nfs/dbraw/zinc/80/18/80/558801880.db2.gz GUFOKAWDHJZLPA-FNUFSRGGSA-N 0 2 421.482 2.787 40 30 HFEBLN NC(=S)N1N=C(c2ccc([N+](=O)[O-])cc2)C(=NNc2ccc(Cl)cc2)C1=O ZINC000100530595 527109671 /nfs/dbraw/zinc/10/96/71/527109671.db2.gz YBTADOKSSCFPJM-XSFVSMFZSA-N 0 2 402.823 2.506 40 30 HFEBLN C=CCOc1ccc([C@@H]2CN(C)[C@]3(c4ccccc4NC3=O)[C@H]2[N+](=O)[O-])cc1OC ZINC000408565299 557463363 /nfs/dbraw/zinc/46/33/63/557463363.db2.gz JLFHIBPJUGTFJG-GJULWVSJSA-N 0 2 409.442 2.782 40 30 HFEBLN N#CCN1CCC[C@@H](c2ccnc(Nc3nc(C(=O)NCc4ccco4)cs3)n2)C1 ZINC000585294937 559137822 /nfs/dbraw/zinc/13/78/22/559137822.db2.gz WCPLNSPWQKHJQE-CQSZACIVSA-N 0 2 423.502 2.903 40 30 HFEBLN COc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)C(=O)C(=O)N2C)c(OC)c1 ZINC000018129059 525222592 /nfs/dbraw/zinc/22/25/92/525222592.db2.gz INDVPPQTNMHVGF-LJQANCHMSA-N 0 2 413.426 2.929 40 30 HFEBLN O=C(CC1SC(=NN=C2C(=O)Nc3ccccc32)NC1=O)c1ccc(Cl)cc1 ZINC000016739614 558803106 /nfs/dbraw/zinc/80/31/06/558803106.db2.gz BDDFWPWJKQVKLW-OAHLLOKOSA-N 0 2 412.858 2.857 40 30 HFEBLN O=C(C[C@H]1SC(=NN=C2C(=O)Nc3ccccc32)NC1=O)c1ccc(Cl)cc1 ZINC000016739614 558803107 /nfs/dbraw/zinc/80/31/07/558803107.db2.gz BDDFWPWJKQVKLW-OAHLLOKOSA-N 0 2 412.858 2.857 40 30 HFEBLN C#CCOc1cc(OC)ccc1/C=C1\C(=O)NC(=O)N(c2cc(C)ccc2C)C1=O ZINC000408807777 560643647 /nfs/dbraw/zinc/64/36/47/560643647.db2.gz HPCRJAFMKWJBEB-LDADJPATSA-N 0 2 404.422 2.990 40 30 HFEBLN CCc1ccccc1N1C(=O)NC(=O)C(=Cc2ccc(OCC#N)c(OC)c2)C1=O ZINC000107831555 569353085 /nfs/dbraw/zinc/35/30/85/569353085.db2.gz SBQJLKKASNBCQO-FOWTUZBSSA-N 0 2 405.410 2.826 40 30 HFEBLN COc1ccc(NC(=O)CC2S/C(=N\N=C\c3ccc(F)cc3F)NC2=O)cc1 ZINC000009662124 569393696 /nfs/dbraw/zinc/39/36/96/569393696.db2.gz IVHLANISPIYDAD-YJCKXXIQSA-N 0 2 418.425 2.924 40 30 HFEBLN COc1ccc(NC(=O)C[C@H]2S/C(=N\N=C\c3ccc(F)cc3F)NC2=O)cc1 ZINC000009662124 569393697 /nfs/dbraw/zinc/39/36/97/569393697.db2.gz IVHLANISPIYDAD-YJCKXXIQSA-N 0 2 418.425 2.924 40 30 HFEBLN COc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)ccc1OCC#N ZINC000005724813 557671003 /nfs/dbraw/zinc/67/10/03/557671003.db2.gz OURDAPWVHXOQQV-GZTJUZNOSA-N 0 2 405.410 2.881 40 30 HFEBLN N#CCN1CCC[C@@H]1c1ccnc(Nc2nc(C(=O)NCc3ccncc3)cs2)n1 ZINC000585294581 559127077 /nfs/dbraw/zinc/12/70/77/559127077.db2.gz SBCREHSZQWKUKJ-QGZVFWFLSA-N 0 2 420.502 2.662 40 30 HFEBLN C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3C)C2=O)cc1OC ZINC000408816686 560644522 /nfs/dbraw/zinc/64/45/22/560644522.db2.gz VCZUFGYVIQWSLG-SFQUDFHCSA-N 0 2 404.422 2.990 40 30 HFEBLN C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc1 ZINC000408819087 560644972 /nfs/dbraw/zinc/64/49/72/560644972.db2.gz WPRJFJWNJMMJBC-QGOAFFKASA-N 0 2 406.394 2.704 40 30 HFEBLN COc1ccc(NC(=O)CC2S/C(=N\N=C\c3ccc(F)cc3F)NC2=O)cc1 ZINC000009662125 569393751 /nfs/dbraw/zinc/39/37/51/569393751.db2.gz IVHLANISPIYDAD-CPHRPENTSA-N 0 2 418.425 2.924 40 30 HFEBLN COc1ccc(NC(=O)C[C@@H]2S/C(=N\N=C\c3ccc(F)cc3F)NC2=O)cc1 ZINC000009662125 569393753 /nfs/dbraw/zinc/39/37/53/569393753.db2.gz IVHLANISPIYDAD-CPHRPENTSA-N 0 2 418.425 2.924 40 30 HFEBLN Cc1[nH]c2ccccc2c1CN=Nc1nc2nonc2[nH]c1=NNc1ccc(C)cc1 ZINC000408721345 557769005 /nfs/dbraw/zinc/76/90/05/557769005.db2.gz PMOXABMESLFUPG-JJFYIABZSA-N 0 2 413.445 2.840 40 30 HFEBLN N#CC1C(=O)Nc2nc(Nc3ccccc3)[nH]c(=O)c2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000019961375 558315881 /nfs/dbraw/zinc/31/58/81/558315881.db2.gz MUGPPUAVXHYETM-CABCVRRESA-N 0 2 402.370 2.645 40 30 HFEBLN N#C[C@H]1C(=O)Nc2nc(Nc3ccccc3)[nH]c(=O)c2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000019961375 558315884 /nfs/dbraw/zinc/31/58/84/558315884.db2.gz MUGPPUAVXHYETM-CABCVRRESA-N 0 2 402.370 2.645 40 30 HFEBLN C[C@@]12OC3=C(C(=O)CC(C)(C)C3)[C@@H](c3ccccc3)[C@@H]1S(=O)(=O)C[C@H]2[N+](=O)[O-] ZINC000005302906 560737381 /nfs/dbraw/zinc/73/73/81/560737381.db2.gz SOSIPSNVMAZTPY-HBXLWWENSA-N 0 2 405.472 2.645 40 30 HFEBLN C[C@@]12OC3=C(C(=O)CC(C)(C)C3)[C@@H](c3ccccc3)[C@@H]1S(=O)(=O)CC2[N+](=O)[O-] ZINC000005302906 560737383 /nfs/dbraw/zinc/73/73/83/560737383.db2.gz SOSIPSNVMAZTPY-HBXLWWENSA-N 0 2 405.472 2.645 40 30 HFEBLN O=C(CC1SC(=NN=C2C(=O)Nc3ccccc32)NC1=O)c1ccc(Cl)cc1 ZINC000016739613 558803179 /nfs/dbraw/zinc/80/31/79/558803179.db2.gz BDDFWPWJKQVKLW-HNNXBMFYSA-N 0 2 412.858 2.857 40 30 HFEBLN O=C(C[C@@H]1SC(=NN=C2C(=O)Nc3ccccc32)NC1=O)c1ccc(Cl)cc1 ZINC000016739613 558803182 /nfs/dbraw/zinc/80/31/82/558803182.db2.gz BDDFWPWJKQVKLW-HNNXBMFYSA-N 0 2 412.858 2.857 40 30 HFEBLN N#CCN1CCC[C@H]1c1ccnc(Nc2nc(C(=O)NCc3ccccn3)cs2)n1 ZINC000585293357 559125869 /nfs/dbraw/zinc/12/58/69/559125869.db2.gz FMESORIFPPOGCD-KRWDZBQOSA-N 0 2 420.502 2.662 40 30 HFEBLN C#CCn1cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)c2ccccc21 ZINC000002298138 560585308 /nfs/dbraw/zinc/58/53/08/560585308.db2.gz MJUBGBHUWFIUKR-LICLKQGHSA-N 0 2 413.389 2.670 40 30 HFEBLN COc1ccc(/C=N/N=C2/NC(=O)C(CC(=O)Nc3ccccc3F)S2)cc1 ZINC000002631064 560586382 /nfs/dbraw/zinc/58/63/82/560586382.db2.gz FDQWRFAKXREABO-XYHOIZSOSA-N 0 2 400.435 2.785 40 30 HFEBLN COc1ccc(/C=N/N=C2/NC(=O)[C@H](CC(=O)Nc3ccccc3F)S2)cc1 ZINC000002631064 560586383 /nfs/dbraw/zinc/58/63/83/560586383.db2.gz FDQWRFAKXREABO-XYHOIZSOSA-N 0 2 400.435 2.785 40 30 HFEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(OC)c1O ZINC000409073049 560673598 /nfs/dbraw/zinc/67/35/98/560673598.db2.gz ONJKFUISATYZCJ-CXUHLZMHSA-N 0 2 423.381 2.704 40 30 HFEBLN C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(F)c3)C2=O)cc1OCC ZINC000016688869 569005362 /nfs/dbraw/zinc/00/53/62/569005362.db2.gz MMSRSTWEVWPCFH-GZTJUZNOSA-N 0 2 408.385 2.903 40 30 HFEBLN C=CCOc1ccc([C@@H]2CN(C)[C@]3(c4ccccc4NC3=O)[C@@H]2[N+](=O)[O-])cc1OC ZINC000408565305 557463549 /nfs/dbraw/zinc/46/35/49/557463549.db2.gz JLFHIBPJUGTFJG-ZAOYMGCJSA-N 0 2 409.442 2.782 40 30 HFEBLN C=CCSc1nnc(NS(=O)(=O)c2ccc3c(c2)CCCN3C(C)=O)s1 ZINC000223640217 559163587 /nfs/dbraw/zinc/16/35/87/559163587.db2.gz FKAQPIYMECTDJG-UHFFFAOYSA-N 0 2 410.546 2.916 40 30 HFEBLN N#CC1C(=O)NC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)=NC12CCCC2 ZINC000014608386 560847481 /nfs/dbraw/zinc/84/74/81/560847481.db2.gz KKGPKCHLLNEEPD-MRXNPFEDSA-N 0 2 405.424 2.766 40 30 HFEBLN COc1ccc(Nc2nc3no[nH]c-3nc2=NN=Cc2cccc([N+](=O)[O-])c2O)cc1 ZINC000038168894 524721950 /nfs/dbraw/zinc/72/19/50/524721950.db2.gz CGWGFFXCOAMQMP-DJKKODMXSA-N 0 2 422.361 2.825 40 30 HFEBLN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=CNCc1ccccc1 ZINC000408538274 557346342 /nfs/dbraw/zinc/34/63/42/557346342.db2.gz ZUWVBUGTMGTEOP-PZUDMAOCSA-N 0 2 400.232 2.919 40 30 HFEBLN C#CCOc1ccc([C@@H]2CN(C)[C@]3(c4ccccc4NC3=O)[C@H]2[N+](=O)[O-])cc1OCC ZINC000408563388 557452048 /nfs/dbraw/zinc/45/20/48/557452048.db2.gz AIIBSRQUIBKIJO-JFJYTDJESA-N 0 2 421.453 2.619 40 30 HFEBLN N#CC1C(=O)Nc2nc(Nc3ccccc3)[nH]c(=O)c2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000019961379 558315840 /nfs/dbraw/zinc/31/58/40/558315840.db2.gz MUGPPUAVXHYETM-HUUCEWRRSA-N 0 2 402.370 2.645 40 30 HFEBLN N#C[C@H]1C(=O)Nc2nc(Nc3ccccc3)[nH]c(=O)c2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000019961379 558315845 /nfs/dbraw/zinc/31/58/45/558315845.db2.gz MUGPPUAVXHYETM-HUUCEWRRSA-N 0 2 402.370 2.645 40 30 HFEBLN COc1ccc(/C=N/N=C2\NC(=O)C(CC(=O)Nc3ccc(F)cc3)S2)cc1 ZINC000005156995 560624797 /nfs/dbraw/zinc/62/47/97/560624797.db2.gz WCNYFPXASOSXAD-XYHOIZSOSA-N 0 2 400.435 2.785 40 30 HFEBLN COc1ccc(/C=N/N=C2\NC(=O)[C@H](CC(=O)Nc3ccc(F)cc3)S2)cc1 ZINC000005156995 560624800 /nfs/dbraw/zinc/62/48/00/560624800.db2.gz WCNYFPXASOSXAD-XYHOIZSOSA-N 0 2 400.435 2.785 40 30 HFEBLN C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cc(C)ccc3C)C2=O)cc1OC ZINC000408807895 560643580 /nfs/dbraw/zinc/64/35/80/560643580.db2.gz IHDPFETXHMSOCT-SFQUDFHCSA-N 0 2 404.422 2.990 40 30 HFEBLN N#CC1C(=O)NC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)=NC12CCCC2 ZINC000014608387 560847455 /nfs/dbraw/zinc/84/74/55/560847455.db2.gz KKGPKCHLLNEEPD-INIZCTEOSA-N 0 2 405.424 2.766 40 30 HFEBLN C#CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1OC ZINC000015012457 569004107 /nfs/dbraw/zinc/00/41/07/569004107.db2.gz HKKLNPYKTPZCGQ-PDGQHHTCSA-N 0 2 404.422 2.990 40 30 HFEBLN COc1ccc(OC)c(NC=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c1 ZINC000408533795 557317921 /nfs/dbraw/zinc/31/79/21/557317921.db2.gz KSWCJQZDGJXVJU-AWEZNQCLSA-N 0 2 401.806 2.959 40 30 HFEBLN C#CCOc1ccc([C@@H]2CN(C)[C@@]3(c4ccccc4NC3=O)[C@@H]2[N+](=O)[O-])cc1Cl ZINC000408564814 557472312 /nfs/dbraw/zinc/47/23/12/557472312.db2.gz FVWMZLIUESSCQY-ZKYUUJBMSA-N 0 2 411.845 2.874 40 30 HFEBLN C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3C)C2=O)cc1OC ZINC000408810879 560643977 /nfs/dbraw/zinc/64/39/77/560643977.db2.gz UXVFIGCDTUWBKZ-SFQUDFHCSA-N 0 2 404.422 2.990 40 30 HFEBLN O=C1c2ccccc2S(=O)(=O)C1=CC=CC1C(=O)c2ccccc2S1(=O)=O ZINC000033343829 527135278 /nfs/dbraw/zinc/13/52/78/527135278.db2.gz ATGNIYYJDPPQKV-PFNQNJAASA-N 0 2 400.433 2.811 40 30 HFEBLN Cc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)O[C@@]3(C)[C@@H]([N+](=O)[O-])CS(=O)(=O)[C@H]23)cc1 ZINC000013755959 558590370 /nfs/dbraw/zinc/59/03/70/558590370.db2.gz IZDMXNTUZUAPBC-DIJFTKHXSA-N 0 2 419.499 2.953 40 30 HFEBLN Cc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)O[C@@]3(C)C([N+](=O)[O-])CS(=O)(=O)[C@H]23)cc1 ZINC000013755959 558590375 /nfs/dbraw/zinc/59/03/75/558590375.db2.gz IZDMXNTUZUAPBC-DIJFTKHXSA-N 0 2 419.499 2.953 40 30 HFEBLN C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1OC ZINC000006441539 568967758 /nfs/dbraw/zinc/96/77/58/568967758.db2.gz NZKQRWWNGGKTQG-SFQUDFHCSA-N 0 2 408.410 2.935 40 30 HFEBLN