smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cccc(N2C(=O)/C(=C\c3ccc(C(=O)[O-])cc3)N=C2c2ccccc2)c1 ZINC000408763146 231112853 /nfs/dbraw/zinc/11/28/53/231112853.db2.gz HUROYXHKVHVPCQ-RCCKNPSSSA-N -1 0 382.419 4.528 40 10 GJCBRM Cc1cc(/C=C2/SC(=O)N(C(C)C)C2=O)c(C)n1-c1cccc(C(=O)[O-])c1C ZINC000409021493 231148172 /nfs/dbraw/zinc/14/81/72/231148172.db2.gz KGWCMGFJAONYCN-VCHYOVAHSA-N -1 0 398.484 4.545 40 10 GJCBRM COc1ccc(OC)c([C@H]2Nc3c(Cl)ccc(C(=O)[O-])c3[C@H]3C=CC[C@H]32)c1 ZINC000004744268 204071703 /nfs/dbraw/zinc/07/17/03/204071703.db2.gz NFQIZAIUORKUBD-QUJCMNEKSA-N -1 0 385.847 4.882 40 10 GJCBRM CC(C)C[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2cccc3ccccc23)SC1=S ZINC000005552003 204139263 /nfs/dbraw/zinc/13/92/63/204139263.db2.gz AINFRCYDADKZPD-FDIDWWNZSA-N -1 0 385.510 4.540 40 10 GJCBRM COc1cccc([C@@H]2Nc3c(Cl)cc(C(=O)[O-])cc3[C@@H]3C=CC[C@@H]32)c1OC ZINC000085381348 533759254 /nfs/dbraw/zinc/75/92/54/533759254.db2.gz IZAQNJVXZGNRRF-FHSNZYRGSA-N -1 0 385.847 4.882 40 10 GJCBRM CCCc1[n-]n(-c2ccccc2)c(=O)c1C(C)=Nc1cc(OC)ccc1OC ZINC000112120114 528067093 /nfs/dbraw/zinc/06/70/93/528067093.db2.gz VGBIWIZNGGJVAT-QNGOZBTKSA-N -1 0 379.460 4.593 40 10 GJCBRM CCN1C(=O)/C(=C\c2ccc(-c3cc(C(=O)[O-])ccc3Cl)o2)SC1=S ZINC000409338462 528944900 /nfs/dbraw/zinc/94/49/00/528944900.db2.gz KLHXLZUWBQLFHX-RIYZIHGNSA-N -1 0 393.873 4.519 40 10 GJCBRM CC[C@@H](C)N1C(=O)S/C(=C/c2cc(C)n(-c3cccc(C(=O)[O-])c3)c2C)C1=O ZINC000409013166 529349950 /nfs/dbraw/zinc/34/99/50/529349950.db2.gz LUYRGTKUYYOEIT-MBNTZHJCSA-N -1 0 398.484 4.627 40 10 GJCBRM Cc1ccc(N2C(=O)/C(=C\c3ccc(C(=O)[O-])cc3)N=C2c2cccc(C)c2)cc1 ZINC000408762463 570545179 /nfs/dbraw/zinc/54/51/79/570545179.db2.gz BHEBSVULGPHBNF-PXLXIMEGSA-N -1 0 396.446 4.836 40 10 GJCBRM O=C([O-])c1ccc(C=C2SC(Nc3ccc(Cl)cc3Cl)=NC2=O)cc1 ZINC000035397584 570552549 /nfs/dbraw/zinc/55/25/49/570552549.db2.gz ZFHPQOPGJWAHIW-AUWJEWJLSA-N -1 0 393.251 4.774 40 10 GJCBRM CC(C)COc1ccc(C=C2C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)cc1 ZINC000059135898 570650162 /nfs/dbraw/zinc/65/01/62/570650162.db2.gz HAEHRMGINYHCAL-LFIBNONCSA-N -1 0 398.459 4.532 40 10 GJCBRM COc1ccc(OC)c([C@H]2Nc3c(Cl)ccc(C(=O)[O-])c3[C@@H]3C=CC[C@@H]32)c1 ZINC000004744274 204072018 /nfs/dbraw/zinc/07/20/18/204072018.db2.gz NFQIZAIUORKUBD-NQCMUKECSA-N -1 0 385.847 4.882 40 10 GJCBRM CC(C)c1ccc(/C=C2\SC(=S)N([C@H](C(=O)[O-])c3ccccc3)C2=O)cc1 ZINC000012032591 204369085 /nfs/dbraw/zinc/36/90/85/204369085.db2.gz PYZSZKBZIRDNKB-FSEPTYSPSA-N -1 0 397.521 4.837 40 10 GJCBRM COc1ccc(C2=C/C(=C/c3ccc(-c4cccc(C(=O)[O-])c4)o3)C(=O)O2)cc1 ZINC000408744537 533429349 /nfs/dbraw/zinc/42/93/49/533429349.db2.gz YKCPZBBUEHOAQP-ATVHPVEESA-N -1 0 388.375 4.635 40 10 GJCBRM COc1ccc(-n2[n-]c(-c3ccccc3)c(C(C)=Nc3cccc(C)n3)c2=O)cc1 ZINC000103920310 534020604 /nfs/dbraw/zinc/02/06/04/534020604.db2.gz TXAWJSLBDCDMKS-XLNRJJMWSA-N -1 0 398.466 4.536 40 10 GJCBRM CCCN1C(=O)/C(=C\c2ccc(-c3cc(C(=O)[O-])ccc3C)o2)SC1=S ZINC000409342352 528163947 /nfs/dbraw/zinc/16/39/47/528163947.db2.gz DMSFIKUCXVIRGA-MHWRWJLKSA-N -1 0 387.482 4.564 40 10 GJCBRM CCOC(=O)c1ccc(-n2c(CCC(=O)[O-])ccc2-c2ccc(Cl)cc2)cc1 ZINC000408946995 528195673 /nfs/dbraw/zinc/19/56/73/528195673.db2.gz NGXMBPJJNPPPFB-UHFFFAOYSA-N -1 0 397.858 4.992 40 10 GJCBRM Cc1[n-]n(-c2cccc(Cl)c2)c(=O)c1C=Nc1cc([N+](=O)[O-])ccc1Cl ZINC000100929765 570279541 /nfs/dbraw/zinc/27/95/41/570279541.db2.gz HSILCZRXMJKCBK-ZROIWOOFSA-N -1 0 391.214 4.620 40 10 GJCBRM CC(C)Cn1cc(C=C2C(=O)[N-]C(=O)N(C3CCCCC3)C2=O)c2ccccc21 ZINC000002313810 570719861 /nfs/dbraw/zinc/71/98/61/570719861.db2.gz IEYLKIHMKIKNLQ-XDHOZWIPSA-N -1 0 393.487 4.932 40 10 GJCBRM CC[C@H](C)N1C(=O)S/C(=C/c2cc(C)n(-c3ccccc3C(=O)[O-])c2C)C1=O ZINC000409021023 529695687 /nfs/dbraw/zinc/69/56/87/529695687.db2.gz WYXQHCZVAAFEES-HWQJWEFDSA-N -1 0 398.484 4.627 40 10 GJCBRM O=C([O-])CCN1C(=O)/C(=C/c2c3ccccc3cc3ccccc32)SC1=S ZINC000001454679 209329289 /nfs/dbraw/zinc/32/92/89/209329289.db2.gz IANXNBUDMWQIIZ-PDGQHHTCSA-N -1 0 393.489 4.669 40 10 GJCBRM Cc1ccc(C(=O)[O-])cc1NC1=NC(=O)C(=Cc2cccc3ccccc23)S1 ZINC000054164395 205139397 /nfs/dbraw/zinc/13/93/97/205139397.db2.gz DCLKGXBCUFDTBF-UNOMPAQXSA-N -1 0 388.448 4.929 40 10 GJCBRM Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C=Nc1cc([N+](=O)[O-])ccc1Cl ZINC000100931012 211393820 /nfs/dbraw/zinc/39/38/20/211393820.db2.gz CWTABOWQMNNIJN-NTEUORMPSA-N -1 0 391.214 4.620 40 10 GJCBRM CCCc1[n-]n(-c2nc3ccccc3s2)c(=O)c1C(C)=Nc1ncccc1C ZINC000103918519 528066692 /nfs/dbraw/zinc/06/66/92/528066692.db2.gz GTWIJTOGEDMOKF-JXAWBTAJSA-N -1 0 391.500 4.889 40 10 GJCBRM CC1=NN(c2ccc(F)cc2)C(=O)/C1=C\c1ccc(-c2cccc(C(=O)[O-])c2)o1 ZINC000101658261 570278302 /nfs/dbraw/zinc/27/83/02/570278302.db2.gz ZUMZAPGXHQDELY-UNOMPAQXSA-N -1 0 390.370 4.590 40 10 GJCBRM Cc1ccc(N2C(=O)/C(=C\c3ccc(C(=O)[O-])cc3)N=C2c2ccccc2)cc1 ZINC000408762900 570667721 /nfs/dbraw/zinc/66/77/21/570667721.db2.gz CIYXKURBFQLGJP-RCCKNPSSSA-N -1 0 382.419 4.528 40 10 GJCBRM O=C1[N-]N(c2ccccc2)C(=O)/C1=C\c1ccc(-c2ccc(Cl)c(Cl)c2)o1 ZINC000012376657 570806404 /nfs/dbraw/zinc/80/64/04/570806404.db2.gz BICQKZHJYRTAFS-PTNGSMBKSA-N -1 0 399.233 4.715 40 10 GJCBRM Cc1ccc(C2=N/C(=C/c3ccc(C(=O)[O-])cc3)C(=O)N2c2cccc(C)c2)cc1 ZINC000408763926 231113133 /nfs/dbraw/zinc/11/31/33/231113133.db2.gz GLGWUHBGFNCKMM-PXLXIMEGSA-N -1 0 396.446 4.836 40 10 GJCBRM O=C([O-])c1ccc2c(c1)C(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C2=O ZINC000003844567 204020081 /nfs/dbraw/zinc/02/00/81/204020081.db2.gz VCEQTPJIVOSEJJ-UHFFFAOYSA-N -1 0 390.005 4.774 40 10 GJCBRM CC[C@@H](C)[C@H](C(=O)[O-])N1C(=O)/C(=C/C(Cl)=C/c2ccccc2)SC1=S ZINC000005374287 204129057 /nfs/dbraw/zinc/12/90/57/204129057.db2.gz AUIOBBVVLDGCNX-PWCLXXAVSA-N -1 0 395.933 4.510 40 10 GJCBRM CC(=Nc1ccccc1OC(F)(F)F)c1c(C)[n-]n(-c2ccc(F)cc2)c1=O ZINC000112123378 527539612 /nfs/dbraw/zinc/53/96/12/527539612.db2.gz GZBSDIWMNGAJSB-BOPFTXTBSA-N -1 0 393.340 4.833 40 10 GJCBRM CC(=C\c1ccccc1)/C=C1/SC(=S)N([C@@H](C(=O)[O-])c2ccccc2)C1=O ZINC000000974444 570545561 /nfs/dbraw/zinc/54/55/61/570545561.db2.gz BPNJKEMCBOUUAM-SYBKQGBCSA-N -1 0 395.505 4.660 40 10 GJCBRM Cc1ccc(C(=O)[O-])cc1N1C(=O)/C(=C/C=C/c2ccccc2)SC1=S ZINC000005372190 209590935 /nfs/dbraw/zinc/59/09/35/209590935.db2.gz BOQFLOAHCDEZTA-WIXUPIFPSA-N -1 0 381.478 4.655 40 10 GJCBRM CCOc1cc([C@H](Nc2cccnc2)c2ccc3cccnc3c2O)ccc1O ZINC000004414022 204045161 /nfs/dbraw/zinc/04/51/61/204045161.db2.gz PSDYGWAYBMFJSE-NRFANRHFSA-N -1 0 387.439 4.641 40 10 GJCBRM CC[C@@H](C)[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(C(C)C)cc2)SC1=S ZINC000005374229 570435967 /nfs/dbraw/zinc/43/59/67/570435967.db2.gz BKCVHGHFSNVAFN-BYDWFYRMSA-N -1 0 377.531 4.511 40 10 GJCBRM O=C([O-])c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@@H](c1cccc(OC3CSC3)c1)N2 ZINC000001439297 570584833 /nfs/dbraw/zinc/58/48/33/570584833.db2.gz CYBLCGWUHVMXIL-BBTUJRGHSA-N -1 0 379.481 4.706 40 10 GJCBRM O=C1[N-]C(=S)N(c2ccccc2F)C(=O)C1=Cc1ccc(Cl)c(Cl)c1 ZINC000059135731 570650372 /nfs/dbraw/zinc/65/03/72/570650372.db2.gz NWOPQYFDFHAGBY-JXMROGBWSA-N -1 0 395.242 4.804 40 10 GJCBRM Cc1cccc(C2=N/C(=C/c3ccc(C(=O)[O-])cc3)C(=O)N2c2cccc(C)c2)c1 ZINC000408752032 231111664 /nfs/dbraw/zinc/11/16/64/231111664.db2.gz FMGOBZPBVGTSQJ-PXLXIMEGSA-N -1 0 396.446 4.836 40 10 GJCBRM CC(C)(C)c1ccc(/C=C2/C(=O)[N-]N(c3cc(Cl)cc(Cl)c3)C2=O)cc1 ZINC000016323047 210189923 /nfs/dbraw/zinc/18/99/23/210189923.db2.gz SCYAFJJQOOUHOD-IUXPMGMMSA-N -1 0 389.282 4.752 40 10 GJCBRM CCCC[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2cccc3ccccc23)SC1=S ZINC000005552008 209602309 /nfs/dbraw/zinc/60/23/09/209602309.db2.gz PTKDAJJFIOCIMX-BQGMYUGNSA-N -1 0 385.510 4.684 40 10 GJCBRM CC(C)c1ccc(/C=C2/SC(=S)N(c3cccc(C(=O)[O-])c3)C2=O)cc1 ZINC000004341278 204039131 /nfs/dbraw/zinc/03/91/31/204039131.db2.gz ALIUKMAFEXWNLD-LICLKQGHSA-N -1 0 383.494 4.914 40 10 GJCBRM CC(C)c1ccc(/C=C2\SC(=S)N([C@@H](C(=O)[O-])c3ccccc3)C2=O)cc1 ZINC000012032590 204368250 /nfs/dbraw/zinc/36/82/50/204368250.db2.gz PYZSZKBZIRDNKB-XUDLPTGHSA-N -1 0 397.521 4.837 40 10 GJCBRM Cc1ccc2oc(=O)c(-c3ccccc3[S-])c(-c3cc(O)cc(O)c3)c2c1 ZINC000071404983 205284294 /nfs/dbraw/zinc/28/42/94/205284294.db2.gz CIVSJXONVVWWAB-UHFFFAOYSA-N -1 0 376.433 4.893 40 10 GJCBRM COc1ccc(-c2ccc(CCC(=O)[O-])n2CCOc2ccc(C)cc2C)cc1 ZINC000409378235 533180321 /nfs/dbraw/zinc/18/03/21/533180321.db2.gz NVMNQHGWRBWNFR-UHFFFAOYSA-N -1 0 393.483 4.877 40 10 GJCBRM COc1ccc(-c2[n-]n(-c3ccccc3)c(=O)c2C(C)=Nc2cccc(C)n2)cc1 ZINC000103921403 533431498 /nfs/dbraw/zinc/43/14/98/533431498.db2.gz YKVYXHUWCWBIGN-XLNRJJMWSA-N -1 0 398.466 4.536 40 10 GJCBRM CC1=NN(c2ccccc2)C(=O)/C1=C\c1cc(Br)cc(Cl)c1[O-] ZINC000408901838 528150086 /nfs/dbraw/zinc/15/00/86/528150086.db2.gz HRYDDMWSSIMKOF-ZSOIEALJSA-N -1 0 391.652 4.614 40 10 GJCBRM CCc1ccc(/C=C2\SC(=S)N(c3ccc(C)c(C(=O)[O-])c3)C2=O)cc1 ZINC000005373537 570436018 /nfs/dbraw/zinc/43/60/18/570436018.db2.gz AVMRISGYMYTSAX-YVLHZVERSA-N -1 0 383.494 4.661 40 10 GJCBRM Cc1nn(-c2ccccc2)c(C)c1N=Cc1c(C)[n-]n(-c2cccc(C)c2)c1=O ZINC000408756133 570545450 /nfs/dbraw/zinc/54/54/50/570545450.db2.gz HTWRJQCGJSRRCA-KGENOOAVSA-N -1 0 385.471 4.516 40 10 GJCBRM O=C1OC2(CCCC2)OC(=O)C1=Cc1ccc(/N=N/c2ccccc2)cc1[O-] ZINC000058866158 570648890 /nfs/dbraw/zinc/64/88/90/570648890.db2.gz PXMYJXPJSWDDSD-GHVJWSGMSA-N -1 0 378.384 4.561 40 10 GJCBRM CC(=Cc1ccccc1)C=C1SC(Nc2cc(C(=O)[O-])ccc2C)=NC1=O ZINC000054164393 570676297 /nfs/dbraw/zinc/67/62/97/570676297.db2.gz XHSFWOVHUYODQQ-IWIADCQQSA-N -1 0 378.453 4.722 40 10 GJCBRM Cc1nn(-c2ccccc2)c(C)c1N=Cc1c(C)[n-]n(-c2ccc(C)c(C)c2)c1=O ZINC000408758263 570808775 /nfs/dbraw/zinc/80/87/75/570808775.db2.gz XUFXYABPCVSSQN-HYARGMPZSA-N -1 0 399.498 4.824 40 10 GJCBRM Cc1ccc(C)c(S(=O)(=O)[N-]c2ccc(Cl)cc2C(=O)c2ccccc2)c1 ZINC000223675208 211841117 /nfs/dbraw/zinc/84/11/17/211841117.db2.gz XSKUKDPVHLVKLI-UHFFFAOYSA-N -1 0 399.899 4.989 40 10 GJCBRM O=C([O-])CCCCCN1C(=O)/C(=C/C(Cl)=C/c2ccccc2)SC1=S ZINC000054153075 210877456 /nfs/dbraw/zinc/87/74/56/210877456.db2.gz KICZOQGSUNYFDJ-GFCQZRJLSA-N -1 0 395.933 4.656 40 10 GJCBRM Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1ccc(Br)cc1Cl ZINC000408535171 528150586 /nfs/dbraw/zinc/15/05/86/528150586.db2.gz XVHJJFZABZIDHO-UVTDQMKNSA-N -1 0 390.668 4.821 40 10 GJCBRM CC[C@H](C)N1C(=O)S/C(=C/c2ccc(-c3cc(C(=O)[O-])ccc3C)o2)C1=O ZINC000409015815 529695601 /nfs/dbraw/zinc/69/56/01/529695601.db2.gz BOCRHJKDPLGCTD-VAKHEIKFSA-N -1 0 385.441 4.788 40 10 GJCBRM Cc1ccc(C(=O)[O-])cc1N1C(=O)/C(=C\c2c[nH]c3ccccc23)SC1=S ZINC000020226884 204707785 /nfs/dbraw/zinc/70/77/85/204707785.db2.gz OCLQUEKMJBEMLN-RQZCQDPDSA-N -1 0 394.477 4.580 40 10 GJCBRM CCCc1[n-]n(-c2ccc(F)cc2)c(=O)c1C(C)=Nc1cc(OC)ccc1OC ZINC000112124651 528065762 /nfs/dbraw/zinc/06/57/62/528065762.db2.gz BJCUTQJVGVKKPJ-STZFKDTASA-N -1 0 397.450 4.732 40 10 GJCBRM CCCc1[n-]n(-c2ccccc2)c(=O)c1C(C)=Nc1ccc(C(=O)OCC)cc1 ZINC000112123019 528066869 /nfs/dbraw/zinc/06/68/69/528066869.db2.gz YLUXPGXXQKFIBS-PGMHBOJBSA-N -1 0 391.471 4.752 40 10 GJCBRM CC1=NN(c2ccccc2)C(=O)/C1=C/c1cc(Cl)cc(Br)c1[O-] ZINC000408901595 528150399 /nfs/dbraw/zinc/15/03/99/528150399.db2.gz GSLJDXAIXMYUGQ-RIYZIHGNSA-N -1 0 391.652 4.614 40 10 GJCBRM O=C([O-])c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1cccc(OC3CSC3)c1)N2 ZINC000038199324 570412926 /nfs/dbraw/zinc/41/29/26/570412926.db2.gz CYBLCGWUHVMXIL-LVCYWYKZSA-N -1 0 379.481 4.706 40 10 GJCBRM CC[C@H](C)[C@@H](C(=O)[O-])N1C(=O)/C(=C/C(Cl)=C/c2ccccc2)SC1=S ZINC000005374286 204129564 /nfs/dbraw/zinc/12/95/64/204129564.db2.gz AUIOBBVVLDGCNX-ANFLSINESA-N -1 0 395.933 4.510 40 10 GJCBRM Cc1[n-]n(-c2cccc(Cl)c2)c(=O)c1C=Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000100929769 211393422 /nfs/dbraw/zinc/39/34/22/211393422.db2.gz ZFKUGOIEGCCEFS-ZROIWOOFSA-N -1 0 391.214 4.620 40 10 GJCBRM CCCc1[n-]n(-c2ccccc2)c(=O)c1C(C)=Nc1cc([N+](=O)[O-])ccc1C ZINC000112120147 528066451 /nfs/dbraw/zinc/06/64/51/528066451.db2.gz XIWOQMCBXQZGII-HKWRFOASSA-N -1 0 378.432 4.792 40 10 GJCBRM CCCc1[n-]n(-c2nc3ccccc3s2)c(=O)c1C(C)=Nc1cccnc1 ZINC000103917480 528067125 /nfs/dbraw/zinc/06/71/25/528067125.db2.gz QUFGAQWFXWWSGL-AQTBWJFISA-N -1 0 377.473 4.580 40 10 GJCBRM CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(C(=O)[O-])cc3)c2C)c2ccccc21 ZINC000409206728 528943784 /nfs/dbraw/zinc/94/37/84/528943784.db2.gz WPLHYFBJYKEXFS-KGENOOAVSA-N -1 0 386.451 4.699 40 10 GJCBRM Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C=Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000100931015 570279495 /nfs/dbraw/zinc/27/94/95/570279495.db2.gz DHADNNKGUKOTTE-NTEUORMPSA-N -1 0 391.214 4.620 40 10 GJCBRM COc1ccc(C(C)C)cc1S(=O)(=O)[N-]c1nc(-c2ccccc2)cs1 ZINC000223262949 570454263 /nfs/dbraw/zinc/45/42/63/570454263.db2.gz JZQUXUKTZSWSEJ-UHFFFAOYSA-N -1 0 388.514 4.743 40 10 GJCBRM Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C=Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000006054476 570465400 /nfs/dbraw/zinc/46/54/00/570465400.db2.gz XLZWRFHBHUAXMF-YBEGLDIGSA-N -1 0 384.823 4.584 40 10 GJCBRM Cc1nn(-c2ccccc2)c(C)c1N=Cc1c(C)[n-]n(-c2ccc(C)cc2)c1=O ZINC000408757894 570549082 /nfs/dbraw/zinc/54/90/82/570549082.db2.gz RWFZPVHYYCUWLS-KGENOOAVSA-N -1 0 385.471 4.516 40 10 GJCBRM Cc1cc(/C=C2/SC(=O)N(C(C)C)C2=O)c(C)n1-c1ccc(C(=O)[O-])cc1C ZINC000409017588 231147944 /nfs/dbraw/zinc/14/79/44/231147944.db2.gz MRYOBSKWYSBRPC-VCHYOVAHSA-N -1 0 398.484 4.545 40 10 GJCBRM Cc1ccc(C(=O)[O-])cc1N1C(=O)/C(=C/c2cccc(Cl)c2)SC1=S ZINC000005371885 204128542 /nfs/dbraw/zinc/12/85/42/204128542.db2.gz KRQVMJNOXWWBAJ-NVNXTCNLSA-N -1 0 389.885 4.752 40 10 GJCBRM O=C([O-])c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1cccc(OC3CSC3)c1)N2 ZINC000227046985 206099983 /nfs/dbraw/zinc/09/99/83/206099983.db2.gz CYBLCGWUHVMXIL-DBXWQHBBSA-N -1 0 379.481 4.706 40 10 GJCBRM CC[C@@H](C)N1C(=O)S/C(=C/c2ccc(-c3cccc(C(=O)[O-])c3C)o2)C1=O ZINC000409015547 529350050 /nfs/dbraw/zinc/35/00/50/529350050.db2.gz SLIKHCAXKVIMNA-JDAJCMJVSA-N -1 0 385.441 4.788 40 10 GJCBRM O=C([O-])c1ccc(C=C2SC(Nc3ccc(Cl)c(Cl)c3)=NC2=O)cc1 ZINC000035397586 570552834 /nfs/dbraw/zinc/55/28/34/570552834.db2.gz QXXROIYPQHKKLY-AUWJEWJLSA-N -1 0 393.251 4.774 40 10 GJCBRM Cc1ccc(C)n1N1C(=O)/C(=C/c2cc(Cl)c([O-])c(Cl)c2)SC1=S ZINC000409197014 533727024 /nfs/dbraw/zinc/72/70/24/533727024.db2.gz ZVWLHEDSVBPFBO-QPEQYQDCSA-N -1 0 399.324 4.655 40 10 GJCBRM Cc1[n-]n(-c2ccc(C)c(Cl)c2)c(=O)c1C=Nc1cc(C)c(C)cc1[N+](=O)[O-] ZINC000408526268 528149964 /nfs/dbraw/zinc/14/99/64/528149964.db2.gz AOGNYMLYKHGSLO-YBEGLDIGSA-N -1 0 398.850 4.892 40 10 GJCBRM CC1=NN(c2ccccc2)C(=O)/C1=C/c1ccc(-c2cccc(C(=O)[O-])c2C)o1 ZINC000408900934 528150576 /nfs/dbraw/zinc/15/05/76/528150576.db2.gz AGEVIUXGFABPRO-DEDYPNTBSA-N -1 0 386.407 4.759 40 10 GJCBRM CC[C@@H](C)N1C(=O)S/C(=C/c2cc(C)n(-c3ccccc3C(=O)[O-])c2C)C1=O ZINC000409021024 529349847 /nfs/dbraw/zinc/34/98/47/529349847.db2.gz WYXQHCZVAAFEES-MBNTZHJCSA-N -1 0 398.484 4.627 40 10 GJCBRM CSc1cccc(N2C(=O)/C(=C/c3ccc(C(=O)[O-])cc3)SC2=S)c1 ZINC000409334439 231191159 /nfs/dbraw/zinc/19/11/59/231191159.db2.gz XWHNZJDKPQSAEZ-DHDCSXOGSA-N -1 0 387.507 4.513 40 10 GJCBRM Cc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)c2ccc(C)c(C)c2)cc1 ZINC000001691755 209336965 /nfs/dbraw/zinc/33/69/65/209336965.db2.gz CZHKNJDXPPNMFV-UHFFFAOYSA-N -1 0 379.481 4.644 40 10 in-vitro GJCBRM COc1ccc(S(=O)(=O)[N-]c2nc(-c3ccc(Cl)cc3)cs2)cc1C ZINC000223260766 570453616 /nfs/dbraw/zinc/45/36/16/570453616.db2.gz VRRBJORVROOIQG-UHFFFAOYSA-N -1 0 394.905 4.581 40 10 GJCBRM COC(=O)c1ccc(Cl)c2c1[C@@H]1C=CC[C@@H]1[C@@H](c1ccccc1C(=O)[O-])N2 ZINC000409159359 534163578 /nfs/dbraw/zinc/16/35/78/534163578.db2.gz ZKQRSWXPQQAGFH-SOZUMNATSA-N -1 0 383.831 4.651 40 10 GJCBRM CC(C)c1ccc(/C=C2\SC(=S)N(c3ccc(O)c(C(=O)[O-])c3)C2=O)cc1 ZINC000005374252 570436015 /nfs/dbraw/zinc/43/60/15/570436015.db2.gz DZEIEQUCQBEVQD-MFOYZWKCSA-N -1 0 399.493 4.620 40 10 GJCBRM CCOc1ccc(Cl)cc1C=C1C(=O)[N-]C(=O)N(c2cccc(C)c2)C1=O ZINC000083292130 570628419 /nfs/dbraw/zinc/62/84/19/570628419.db2.gz PRUFVGPQQWXLFU-LFIBNONCSA-N -1 0 384.819 4.554 40 10 GJCBRM O=C1C=CC(=NNc2ccc(S(=O)(=O)[O-])c3ccccc23)c2cccnc21 ZINC000255003959 231043352 /nfs/dbraw/zinc/04/33/52/231043352.db2.gz HQNCDPDGDRMZOI-UHFFFAOYSA-N -1 0 379.397 4.756 40 10 GJCBRM O=C([O-])c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(OC3CSC3)cc1)N2 ZINC000408736126 231108448 /nfs/dbraw/zinc/10/84/48/231108448.db2.gz GSKMCSDLIHGLIS-LQWHRVPQSA-N -1 0 379.481 4.706 40 10 GJCBRM CCc1cc([N+](=O)[O-])ccc1N=Cc1c(C)[n-]n(-c2ccc(C)c(Cl)c2)c1=O ZINC000408530693 529569593 /nfs/dbraw/zinc/56/95/93/529569593.db2.gz MLWUTXYWHPLUMK-BOPFTXTBSA-N -1 0 398.850 4.838 40 10 GJCBRM CC[C@H](C)[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(C(C)C)cc2)SC1=S ZINC000005374230 204129262 /nfs/dbraw/zinc/12/92/62/204129262.db2.gz BKCVHGHFSNVAFN-OWVQJKNFSA-N -1 0 377.531 4.511 40 10 GJCBRM CCCC[C@H](C(=O)[O-])N1C(=O)/C(=C/c2cccc3ccccc23)SC1=S ZINC000005552009 204138421 /nfs/dbraw/zinc/13/84/21/204138421.db2.gz PTKDAJJFIOCIMX-WISAJEAXSA-N -1 0 385.510 4.684 40 10 GJCBRM O=C1[N-]N(c2ccccc2)C(=O)/C1=C\c1ccc(Sc2ccc(Cl)cc2)o1 ZINC000033330615 570645233 /nfs/dbraw/zinc/64/52/33/570645233.db2.gz GKWXPVYKHAXXOX-ATVHPVEESA-N -1 0 396.855 4.546 40 10 GJCBRM Cc1[n-]n(-c2ccc(Br)cc2)c(=O)c1C=Nc1ccccc1Cl ZINC000013549098 570851647 /nfs/dbraw/zinc/85/16/47/570851647.db2.gz KHDNZOQBUAMUSH-UVTDQMKNSA-N -1 0 390.668 4.821 40 10 GJCBRM CC[C@@H](C)[C@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(C(C)C)cc2)SC1=S ZINC000005374231 204129829 /nfs/dbraw/zinc/12/98/29/204129829.db2.gz BKCVHGHFSNVAFN-URDFHWNXSA-N -1 0 377.531 4.511 40 10 GJCBRM COc1ccc(-c2ccc(CCC(=O)[O-])n2CCOc2ccc(Cl)cc2)cc1 ZINC000409378565 533181154 /nfs/dbraw/zinc/18/11/54/533181154.db2.gz QDPVRMBEDMOERH-UHFFFAOYSA-N -1 0 399.874 4.913 40 10 GJCBRM CCCc1[n-]n(-c2nc3ccccc3s2)c(=O)c1C(C)=Nc1cccc(C)n1 ZINC000103917463 528066746 /nfs/dbraw/zinc/06/67/46/528066746.db2.gz OTQDGTTZTGJFJM-RGEXLXHISA-N -1 0 391.500 4.889 40 10 GJCBRM O=C1[N-]N(c2ccccc2)C(=O)/C1=C\c1ccc(-c2ccc(Cl)cc2Cl)o1 ZINC000035084845 570272111 /nfs/dbraw/zinc/27/21/11/570272111.db2.gz PIVZXORQQRJVED-WJDWOHSUSA-N -1 0 399.233 4.715 40 10 GJCBRM CCC(Nc1ccc(Br)cc1)=C1C(=O)N(c2ccccc2)N=C1C ZINC000136054929 570494657 /nfs/dbraw/zinc/49/46/57/570494657.db2.gz VSFSKOSEZYNWIA-ZCXUNETKSA-N -1 0 384.277 4.948 40 10 GJCBRM CC[C@H](C)N1C(=O)S/C(=C/c2ccc(-c3cccc(C(=O)[O-])c3C)o2)C1=O ZINC000409015549 529695484 /nfs/dbraw/zinc/69/54/84/529695484.db2.gz SLIKHCAXKVIMNA-MUOOZZNISA-N -1 0 385.441 4.788 40 10 GJCBRM COc1ccc(-n2[n-]c(-c3ccccc3)c(C(C)=Nc3ncccc3C)c2=O)cc1 ZINC000103920764 534021735 /nfs/dbraw/zinc/02/17/35/534021735.db2.gz NYESVZBGBLOYCZ-FXBPSFAMSA-N -1 0 398.466 4.536 40 10 GJCBRM Cc1ccc(N2C(=O)/C(=C/c3ccccc3Cl)SC2=S)cc1C(=O)[O-] ZINC000005374189 570436022 /nfs/dbraw/zinc/43/60/22/570436022.db2.gz CBWMHKGQSAUSTC-NVNXTCNLSA-N -1 0 389.885 4.752 40 10 GJCBRM Cc1cccc(C2=N/C(=C/c3ccc(C(=O)[O-])cc3)C(=O)N2c2ccccc2)c1 ZINC000408760078 570469796 /nfs/dbraw/zinc/46/97/96/570469796.db2.gz REPMQLTWFQNYKF-RCCKNPSSSA-N -1 0 382.419 4.528 40 10 GJCBRM O=C1[N-]C(=S)N(c2ccccc2F)C(=O)C1=Cc1ccc(Cl)cc1Cl ZINC000059135782 570650353 /nfs/dbraw/zinc/65/03/53/570650353.db2.gz MRMORZMBTNZPID-YRNVUSSQSA-N -1 0 395.242 4.804 40 10 GJCBRM COc1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)c2ccccc12 ZINC000001192711 136196188 /nfs/dbraw/zinc/19/61/88/136196188.db2.gz KJGCKKVUNYUHQO-CPNJWEJPSA-N -1 0 386.407 4.664 40 10 GJCBRM CCCc1[n-]n(-c2ccc(F)cc2)c(=O)c1C(C)=Nc1ccc(C(=O)OC)cc1 ZINC000103918896 528064772 /nfs/dbraw/zinc/06/47/72/528064772.db2.gz BSTVFKXOUUAGEH-ZHZULCJRSA-N -1 0 395.434 4.501 40 10 GJCBRM CCCN1C(=O)/C(=C\c2ccc(-c3ccc(C(=O)[O-])cc3C)o2)SC1=S ZINC000409345951 528163774 /nfs/dbraw/zinc/16/37/74/528163774.db2.gz MGONTZCYDUTRCJ-MHWRWJLKSA-N -1 0 387.482 4.564 40 10 GJCBRM Cc1ccc(N2C(=O)/C(=C/c3ccc(Cl)cc3)SC2=S)cc1C(=O)[O-] ZINC000005373395 570436008 /nfs/dbraw/zinc/43/60/08/570436008.db2.gz YETISZMTROEPDS-NVNXTCNLSA-N -1 0 389.885 4.752 40 10 GJCBRM CC[C@H](C)[C@H](C(=O)[O-])N1C(=O)/C(=C/C(Cl)=C/c2ccccc2)SC1=S ZINC000005374288 570436047 /nfs/dbraw/zinc/43/60/47/570436047.db2.gz AUIOBBVVLDGCNX-IDSRADLQSA-N -1 0 395.933 4.510 40 10 GJCBRM CCOc1ccc(S(=O)(=O)[N-]c2nc(-c3ccccc3)cs2)cc1Cl ZINC000223253174 570453340 /nfs/dbraw/zinc/45/33/40/570453340.db2.gz CEAMOTZMTVCTJS-UHFFFAOYSA-N -1 0 394.905 4.663 40 10 GJCBRM COc1ccc(OC)c([C@H]2Nc3c(Cl)ccc(C(=O)[O-])c3[C@@H]3C=CC[C@H]32)c1 ZINC000004744273 570632141 /nfs/dbraw/zinc/63/21/41/570632141.db2.gz NFQIZAIUORKUBD-VPZZIHKRSA-N -1 0 385.847 4.882 40 10 GJCBRM Cc1ccc(C)n1-c1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1 ZINC000058850479 570648241 /nfs/dbraw/zinc/64/82/41/570648241.db2.gz WMNVTWJNRYCMES-UHFFFAOYSA-N -1 0 394.418 4.914 40 10 GJCBRM CCCOc1ccccc1C=C1C(=O)[N-]C(=O)N(c2ccc(C)cc2C)C1=O ZINC000059860394 570659923 /nfs/dbraw/zinc/65/99/23/570659923.db2.gz UTNFTYJNAVWOHS-GHRIWEEISA-N -1 0 378.428 4.599 40 10 GJCBRM Cc1ccc(N2C(=O)/C(=C/C=C/c3ccccc3)SC2=S)cc1C(=O)[O-] ZINC000005374264 206609487 /nfs/dbraw/zinc/60/94/87/206609487.db2.gz OQBODYBCMKLXAR-WIXUPIFPSA-N -1 0 381.478 4.655 40 10 GJCBRM O=C([O-])c1ccc(N2C(=O)/C(=C\c3cccc4ccccc34)SC2=S)cc1 ZINC000005648701 220890359 /nfs/dbraw/zinc/89/03/59/220890359.db2.gz MPIUVTPLAGTMLD-LDADJPATSA-N -1 0 391.473 4.944 40 10 GJCBRM O=C1c2ncccc2C(S(=O)(=O)[O-])=CC1=NNc1cccc2ccccc21 ZINC000013099128 221260319 /nfs/dbraw/zinc/26/03/19/221260319.db2.gz GTBQEEPPEWJTGD-DQRAZIAOSA-N -1 0 379.397 4.756 40 10 in-vitro GJCBRM COc1ccc(C2=C/C(=C\c3ccc(-c4ccccc4C(=O)[O-])o3)C(=O)O2)cc1 ZINC000408744103 533429946 /nfs/dbraw/zinc/42/99/46/533429946.db2.gz WRMIENKFYTYQRQ-NTCAYCPXSA-N -1 0 388.375 4.635 40 10 GJCBRM CC1(C)Cc2c(cc(-c3ccccc3)n2-c2ccc(O)c(C(=O)[O-])c2)C(=O)C1 ZINC000408720773 527771966 /nfs/dbraw/zinc/77/19/66/527771966.db2.gz CYPXNKRKFVXGMD-UHFFFAOYSA-N -1 0 375.424 4.703 40 10 GJCBRM CCOc1cc([C@@H]2Nc3c(C)c(C(=O)[O-])ccc3[C@@H]3C=CC[C@@H]32)ccc1OC ZINC000408872355 528335661 /nfs/dbraw/zinc/33/56/61/528335661.db2.gz LOEKOQVTAJUKKG-JLHGSKIFSA-N -1 0 379.456 4.927 40 10 GJCBRM O=C([O-])c1ccc2c(c1-c1ccc3ccccc3c1)C(=O)c1ccccc1C2=O ZINC000003953831 560191672 /nfs/dbraw/zinc/19/16/72/560191672.db2.gz IPGCPQVGKGPJDW-UHFFFAOYSA-N -1 0 378.383 4.980 40 10 in-vitro GJCBRM CCCC[C@H](C(=O)[O-])N1C(=O)/C(=C/C(Cl)=C/c2ccccc2)SC1=S ZINC000005372236 570435671 /nfs/dbraw/zinc/43/56/71/570435671.db2.gz XWSIZNHVZFYXQL-ATDKNVPESA-N -1 0 395.933 4.654 40 10 GJCBRM CC(C)c1ccc(/C=C2\SC(=S)N(c3ccc(C(=O)[O-])c(O)c3)C2=O)cc1 ZINC000005374249 570436035 /nfs/dbraw/zinc/43/60/35/570436035.db2.gz CNQCAMUYFMFWAE-MFOYZWKCSA-N -1 0 399.493 4.620 40 10 GJCBRM CC(C)C[C@H](C(=O)[O-])N1C(=O)/C(=C/c2cccc3ccccc23)SC1=S ZINC000005552006 570445511 /nfs/dbraw/zinc/44/55/11/570445511.db2.gz AINFRCYDADKZPD-FEEIMYBTSA-N -1 0 385.510 4.540 40 10 GJCBRM CSc1ccc(Cl)cc1S(=O)(=O)[N-]c1nc(-c2ccccc2)cs1 ZINC000223441211 570466153 /nfs/dbraw/zinc/46/61/53/570466153.db2.gz RMCNNFBBACQXSB-UHFFFAOYSA-N -1 0 396.946 4.986 40 10 GJCBRM O=C1C=CC(=NNc2ccc(S(=O)(=O)[O-])c3ccccc23)c2cccnc21 ZINC000006117707 570466771 /nfs/dbraw/zinc/46/67/71/570466771.db2.gz HQNCDPDGDRMZOI-QURGRASLSA-N -1 0 379.397 4.756 40 10 GJCBRM CC[C@H](C)N1C(=O)S/C(=C/c2cc(C)n(-c3cccc(C(=O)[O-])c3)c2C)C1=O ZINC000409013165 529695627 /nfs/dbraw/zinc/69/56/27/529695627.db2.gz LUYRGTKUYYOEIT-HWQJWEFDSA-N -1 0 398.484 4.627 40 10 GJCBRM O=C([O-])c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1cccc(OC3CSC3)c1)N2 ZINC000004959446 208546816 /nfs/dbraw/zinc/54/68/16/208546816.db2.gz CYBLCGWUHVMXIL-WFXMLNOXSA-N -1 0 379.481 4.706 40 10 GJCBRM COc1ccc(-c2ccc(CCC(=O)[O-])n2CCOc2ccccc2C)cc1 ZINC000409369231 533181304 /nfs/dbraw/zinc/18/13/04/533181304.db2.gz AEBBHQPTJAEPTL-UHFFFAOYSA-N -1 0 379.456 4.568 40 10 GJCBRM CC(=Nc1ccccc1OC(F)(F)F)c1c(C)[n-]n(-c2ccccc2)c1=O ZINC000112119452 527540359 /nfs/dbraw/zinc/54/03/59/527540359.db2.gz RZDFGHGSKGZDGB-ATVHPVEESA-N -1 0 375.350 4.694 40 10 GJCBRM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccc(Br)c3)C2=O)c(C)c1 ZINC000059859833 570659992 /nfs/dbraw/zinc/65/99/92/570659992.db2.gz FNZZBZXJVNMFEK-XNTDXEJSSA-N -1 0 399.244 4.573 40 10 GJCBRM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4ccccc4)cc3)C2=O)cc1C ZINC000408857327 231122482 /nfs/dbraw/zinc/12/24/82/231122482.db2.gz NSYMOCRSXBEHLE-PXLXIMEGSA-N -1 0 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COc1ccc(-c2[n-]n(-c3ccccc3)c(=O)c2C(C)=Nc2ncccc2C)cc1 ZINC000103922132 533431079 /nfs/dbraw/zinc/43/10/79/533431079.db2.gz NHSPWNNMKQCHLF-FXBPSFAMSA-N -1 0 398.466 4.536 40 10 GJCBRM Cc1ccc(N2C(=O)/C(=C/c3cccc(Cl)c3)SC2=S)cc1C(=O)[O-] ZINC000005373393 570436045 /nfs/dbraw/zinc/43/60/45/570436045.db2.gz IKVIAICUHYXVET-NVNXTCNLSA-N -1 0 389.885 4.752 40 10 GJCBRM CCc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2C(=O)c2ccccc2)cc1 ZINC000005954396 570463057 /nfs/dbraw/zinc/46/30/57/570463057.db2.gz IVZQKAKKDWZSIF-UHFFFAOYSA-N -1 0 399.899 4.934 40 10 GJCBRM O=C([O-])c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1cccc(OC3CSC3)c1)N2 ZINC000004959445 570646178 /nfs/dbraw/zinc/64/61/78/570646178.db2.gz CYBLCGWUHVMXIL-WAOWUJCRSA-N -1 0 379.481 4.706 40 10 GJCBRM COc1ccc(OC)c([C@@H]2Nc3c(Cl)cc(C(=O)[O-])cc3[C@@H]3C=CC[C@@H]32)c1 ZINC000004363143 570727402 /nfs/dbraw/zinc/72/74/02/570727402.db2.gz DPAANUNFAVTVND-BIENJYKASA-N -1 0 385.847 4.882 40 10 GJCBRM CC(C)c1ccc(/C=C2\SC(=S)N(c3ccc(C(=O)[O-])cc3)C2=O)cc1 ZINC000012032577 221144694 /nfs/dbraw/zinc/14/46/94/221144694.db2.gz ABQYZQUTXYVRDW-BOPFTXTBSA-N -1 0 383.494 4.914 40 10 GJCBRM CCCc1[n-]n(-c2ccccc2)c(=O)c1C(C)=Nc1cccc(OC)c1OC ZINC000103919325 528066954 /nfs/dbraw/zinc/06/69/54/528066954.db2.gz PUZORCBCICTVLE-HKWRFOASSA-N -1 0 379.460 4.593 40 10 GJCBRM Cc1ccc(/N=N/c2ccc(NC(=O)c3ccccc3S(=O)(=O)[O-])cc2)cc1 ZINC000005362951 570435115 /nfs/dbraw/zinc/43/51/15/570435115.db2.gz JPKAEFVGMSPZLZ-GHVJWSGMSA-N -1 0 395.440 4.909 40 10 GJCBRM O=C(Nc1ccc(/N=N/c2ccccc2)cc1)c1ccccc1S(=O)(=O)[O-] ZINC000005515384 570444051 /nfs/dbraw/zinc/44/40/51/570444051.db2.gz RXDIJLJNKGSLAS-QURGRASLSA-N -1 0 381.413 4.601 40 10 GJCBRM CCOc1ccc(Cl)cc1C=C1C(=O)[N-]C(=O)N(c2ccc(C)cc2)C1=O ZINC000083292133 570628741 /nfs/dbraw/zinc/62/87/41/570628741.db2.gz IMLDMEXFFDIEKO-LFIBNONCSA-N -1 0 384.819 4.554 40 10 GJCBRM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccccc3OC(C)C)C2=O)c(C)c1 ZINC000059860280 570660117 /nfs/dbraw/zinc/66/01/17/570660117.db2.gz DBGMHSOAVVOFFQ-SFQUDFHCSA-N -1 0 378.428 4.597 40 10 GJCBRM Cc1cc(/C=C2/SC(=O)N(C(C)C)C2=O)c(C)n1-c1cc(C(=O)[O-])ccc1C ZINC000409017075 231146704 /nfs/dbraw/zinc/14/67/04/231146704.db2.gz JSEJGUPGNDGERC-VCHYOVAHSA-N -1 0 398.484 4.545 40 10 GJCBRM O=C([O-])c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1cccc(OC3CSC3)c1)N2 ZINC000229884742 222713998 /nfs/dbraw/zinc/71/39/98/222713998.db2.gz CYBLCGWUHVMXIL-OPYAIIAOSA-N -1 0 379.481 4.706 40 10 GJCBRM CC(C)=CCc1c(O)c(O)c2oc3c(O)ccc(O)c3c(=O)c2c1CC=C(C)C ZINC000014727662 207026756 /nfs/dbraw/zinc/02/67/56/207026756.db2.gz SHZLJVCQGYKZLS-UHFFFAOYSA-N -1 0 396.439 4.786 40 10 biogenic,in-vitro GJCBRM COc1ccc(C2=C/C(=C\c3ccc(-c4ccc(C(=O)[O-])cc4)o3)C(=O)O2)cc1 ZINC000408741831 533430054 /nfs/dbraw/zinc/43/00/54/533430054.db2.gz LJKHFWDWZPGGEZ-SFQUDFHCSA-N -1 0 388.375 4.635 40 10 GJCBRM Cc1cc(C=C2C(=O)[N-]C(=S)N(c3ccccc3)C2=O)c(C)n1C1CCCC1 ZINC000096476600 136187239 /nfs/dbraw/zinc/18/72/39/136187239.db2.gz QNFMFAGSZRVRSL-CPNJWEJPSA-N -1 0 393.512 4.892 40 10 GJCBRM CC(=Nc1ncccc1C)c1c(=O)n(-c2ccc(F)cc2)[n-]c1-c1ccccc1 ZINC000103920768 527539936 /nfs/dbraw/zinc/53/99/36/527539936.db2.gz TXZIUTJKZAWUAG-SILNSSARSA-N -1 0 386.430 4.666 40 10 GJCBRM CC1=NN(c2ccccc2)C(=O)/C1=C/c1ccc(-c2cc(C(=O)[O-])ccc2C)o1 ZINC000408901909 528149832 /nfs/dbraw/zinc/14/98/32/528149832.db2.gz ISQJBOXVYVKZCH-DEDYPNTBSA-N -1 0 386.407 4.759 40 10 GJCBRM COc1ccc2ccccc2c1C=C1C(=O)[N-]C(=O)N(c2cccc(C)c2)C1=O ZINC000033319642 570645047 /nfs/dbraw/zinc/64/50/47/570645047.db2.gz XOILSRWIGIZZME-UYRXBGFRSA-N -1 0 386.407 4.664 40 10 GJCBRM CCN1C(=O)[N-]C(=O)C(=Cc2cc(C)n(-c3ccc4ccccc4c3)c2C)C1=O ZINC000005947719 570736862 /nfs/dbraw/zinc/73/68/62/570736862.db2.gz DUWHAXJYMOBAFZ-DEDYPNTBSA-N -1 0 387.439 4.569 40 10 GJCBRM CCOc1ccccc1N=C(C)c1c(C)[n-]n(-c2nc3ccccc3s2)c1=O ZINC000017080183 570918475 /nfs/dbraw/zinc/91/84/75/570918475.db2.gz UWSVOPCATHAOIF-UYRXBGFRSA-N -1 0 392.484 4.804 40 10 GJCBRM Cc1ccc(C2=N/C(=C/c3ccc(C(=O)[O-])cc3)C(=O)N2c2ccccc2)cc1 ZINC000408766521 231112933 /nfs/dbraw/zinc/11/29/33/231112933.db2.gz VEDILIQHQYDNLG-RCCKNPSSSA-N -1 0 382.419 4.528 40 10 GJCBRM CC(C)c1ccc(/C=C2/SC(=S)N(c3ccc(C(=O)[O-])cc3)C2=O)cc1 ZINC000004341270 220708453 /nfs/dbraw/zinc/70/84/53/220708453.db2.gz ABQYZQUTXYVRDW-GZTJUZNOSA-N -1 0 383.494 4.914 40 10 GJCBRM CCCc1[n-]n(-c2ccccc2)c(=O)c1C(C)=Nc1ccc(OC)cc1OC ZINC000112120064 528066521 /nfs/dbraw/zinc/06/65/21/528066521.db2.gz FOFGNJLRSCFXKJ-QNGOZBTKSA-N -1 0 379.460 4.593 40 10 GJCBRM CC(C)N1C(=O)S/C(=C/c2ccc(-c3cc(C(=O)[O-])ccc3Cl)o2)C1=O ZINC000409021835 528980468 /nfs/dbraw/zinc/98/04/68/528980468.db2.gz BFWPMNQLISNQCE-OVCLIPMQSA-N -1 0 391.832 4.743 40 10 GJCBRM CC[C@@H](C)N1C(=O)S/C(=C/c2ccc(-c3cc(C(=O)[O-])ccc3C)o2)C1=O ZINC000409015816 529349844 /nfs/dbraw/zinc/34/98/44/529349844.db2.gz BOCRHJKDPLGCTD-YXHQGMJNSA-N -1 0 385.441 4.788 40 10 GJCBRM Cc1ccc(C(=O)[O-])cc1N1C(=O)/C(=C/c2ccccc2Cl)SC1=S ZINC000005371863 570435735 /nfs/dbraw/zinc/43/57/35/570435735.db2.gz SLWVCKWDLAKPLL-DHDCSXOGSA-N -1 0 389.885 4.752 40 10 GJCBRM Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C=Nc1nnc(-c2ccccc2)s1 ZINC000100552393 570709173 /nfs/dbraw/zinc/70/91/73/570709173.db2.gz JHVJJANGYUCKHL-WJDWOHSUSA-N -1 0 395.875 4.577 40 10 GJCBRM O=C([O-])CCCN1C(=O)/C(=C\c2cccc(Oc3ccccc3)c2)SC1=S ZINC000005873961 570800130 /nfs/dbraw/zinc/80/01/30/570800130.db2.gz IUGGUSIFWIOQQO-GHRIWEEISA-N -1 0 399.493 4.545 40 10 GJCBRM