smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(Cc1nc2ccccc2n(-c2ccccc2)c1=O)c1ccccc1 ZINC000100647891 219103272 /nfs/dbraw/zinc/10/32/72/219103272.db2.gz SNCIFQNCYLDKFM-XDJHFCHBSA-N -1 0 340.382 4.544 50 30 EJEARM N#Cc1c(=O)[n-]c(-c2ccccc2)cc1-c1ccc(Cl)c(Cl)c1 ZINC000009318902 201773634 /nfs/dbraw/zinc/77/36/34/201773634.db2.gz JHGNBLHUEHRKFO-UHFFFAOYSA-N -1 0 341.197 4.887 50 30 EJEARM CC(C)c1ccc(/C=C(/C(=O)C(=O)[O-])c2ccc3ccccc3n2)cc1 ZINC000034737069 202276608 /nfs/dbraw/zinc/27/66/08/202276608.db2.gz ZYWFIOTYQDDGIO-QGOAFFKASA-N -1 0 345.398 4.553 50 30 EJEARM C=CCOc1ccccc1[C@@H]1Nc2ccc(C(=O)[O-])cc2[C@@H]2C=CC[C@H]21 ZINC000229884685 242211123 /nfs/dbraw/zinc/21/11/23/242211123.db2.gz WCIRIGFPEWGCHY-WHSLLNHNSA-N -1 0 347.414 4.776 50 30 EJEARM C=CCOc1ccccc1[C@@H]1Nc2ccc(C(=O)[O-])cc2[C@H]2C=CC[C@H]21 ZINC000004959430 210340497 /nfs/dbraw/zinc/34/04/97/210340497.db2.gz WCIRIGFPEWGCHY-GCKMJXCFSA-N -1 0 347.414 4.776 50 30 EJEARM O=C(/C=C/c1ccc(OCc2ccccc2)cc1)c1ccccc1[O-] ZINC000004775332 210275451 /nfs/dbraw/zinc/27/54/51/210275451.db2.gz PQZKTWBQDPHGOU-NTCAYCPXSA-N -1 0 330.383 4.867 50 30 in-vivo EJEARM CCn1c2ccccc2nc1/N=C/c1cc(Cl)cc(Cl)c1[O-] ZINC000000507264 517878298 /nfs/dbraw/zinc/87/82/98/517878298.db2.gz OZWBWTXAHBXHDU-DJKKODMXSA-N -1 0 334.206 4.819 50 30 EJEARM CCOc1ccc(/C(COc2ccc(Cl)cc2Cl)=N/[O-])cc1 ZINC000003904831 520843099 /nfs/dbraw/zinc/84/30/99/520843099.db2.gz WTYSONROWPMAOI-XDJHFCHBSA-N -1 0 340.206 4.649 50 30 EJEARM Cc1ccc(-c2n[n-]c(=S)n2N=Cc2c(F)cccc2Cl)cc1 ZINC000005968886 563556246 /nfs/dbraw/zinc/55/62/46/563556246.db2.gz HTRBKRCUQHNRDR-DJKKODMXSA-N -1 0 346.818 4.591 50 30 EJEARM N#Cc1c(/N=C/c2cc(Cl)cc(Cl)c2[O-])sc2c1CCC2 ZINC000018144036 563849534 /nfs/dbraw/zinc/84/95/34/563849534.db2.gz ZLCCXOOZFJEICE-FBCYGCLPSA-N -1 0 337.231 4.871 50 30 EJEARM CCOC(=O)c1ccc(/N=C/c2cc(Cl)cc(Cl)c2[O-])cc1 ZINC000095896284 563977734 /nfs/dbraw/zinc/97/77/34/563977734.db2.gz OMIYGSQXMPMWIY-DJKKODMXSA-N -1 0 338.190 4.626 50 30 EJEARM Cn1nc(-c2ccccc2)c(/C=N/O)c1Sc1ccc(Cl)cc1 ZINC000100271483 563992053 /nfs/dbraw/zinc/99/20/53/563992053.db2.gz LJKODGDDYGBECZ-YBFXNURJSA-N -1 0 343.839 4.700 50 30 EJEARM C=CCn1c2ccccc2nc1NCc1cc(Cl)cc(Cl)c1[O-] ZINC000000520280 564020985 /nfs/dbraw/zinc/02/09/85/564020985.db2.gz VCPMKLQPBNJTNG-UHFFFAOYSA-N -1 0 348.233 4.847 50 30 EJEARM C=CCn1c(=O)c2c(-c3ccc(C)c(C)c3)csc2[n-]c1=S ZINC000000137356 564074503 /nfs/dbraw/zinc/07/45/03/564074503.db2.gz LBVRQUGGGDMHQQ-UHFFFAOYSA-N -1 0 328.462 4.590 50 30 EJEARM Fc1ccccc1-c1n[n-]c(=S)n1N=Cc1cccc2ccccc12 ZINC000006231409 564117356 /nfs/dbraw/zinc/11/73/56/564117356.db2.gz GMLQERNXKXYWEL-CIAFOILYSA-N -1 0 348.406 4.782 50 30 EJEARM CCCCCCCC1CCC(C(=O)N[C@H](CC(C)C)C(=O)[O-])CC1 ZINC000670417818 564151034 /nfs/dbraw/zinc/15/10/34/564151034.db2.gz KYWPXYYXKDTKTM-DAWZGUTISA-N -1 0 339.520 4.769 50 30 EJEARM CC(=O)Nc1ccc([O-])c(C(=O)/C=C/c2ccc(C(C)(C)C)cc2)c1 ZINC000032502236 564161550 /nfs/dbraw/zinc/16/15/50/564161550.db2.gz ISLYZFZXNCMVOP-YRNVUSSQSA-N -1 0 337.419 4.544 50 30 EJEARM N#CC(=C([O-])c1cc2c(s1)CCCCC2)c1nc2ccccc2o1 ZINC000041545005 564174089 /nfs/dbraw/zinc/17/40/89/564174089.db2.gz ICFDUTSEXYZPOO-CYBMUJFWSA-N -1 0 336.416 4.648 50 30 EJEARM CC(C)(Sc1ccncc1-c1ccc(C#N)c2ccccc21)C(=O)[O-] ZINC000199107019 564177728 /nfs/dbraw/zinc/17/77/28/564177728.db2.gz YYBOLPLTQDKXPM-UHFFFAOYSA-N -1 0 348.427 4.729 50 30 investigational EJEARM CCN(CC)c1ccc(/N=C/c2cc(Br)ccc2O)cc1 ZINC000100007173 219087873 /nfs/dbraw/zinc/08/78/73/219087873.db2.gz BVSCZWKUKSCRLK-XDHOZWIPSA-N -1 0 347.256 4.752 50 30 EJEARM N#Cc1cnc([N-]c2nc3ccccc3s2)nc1-c1ccc(F)cc1 ZINC000009013574 201766051 /nfs/dbraw/zinc/76/60/51/201766051.db2.gz VZMYWOYBGZAQEB-UHFFFAOYSA-N -1 0 347.378 4.508 50 30 EJEARM O=[N+]([O-])c1ccc([O-])c(/C=N/c2ccc3c(c2)Cc2ccccc2-3)c1 ZINC000102226877 219191680 /nfs/dbraw/zinc/19/16/80/219191680.db2.gz ICVIFZCPWUNERT-CIAFOILYSA-N -1 0 330.343 4.622 50 30 EJEARM N#Cc1c(=O)[n-]c2c(c1-c1ccccc1)CCC/C2=C\c1ccccc1 ZINC000036463201 213099638 /nfs/dbraw/zinc/09/96/38/213099638.db2.gz QRJJMZUSBXBRDK-NBVRZTHBSA-N -1 0 338.410 4.790 50 30 EJEARM CCc1ccc(N=Cc2c([O-])c3c(C)ccc(C(C)C)c3oc2=O)cc1 ZINC000226762981 205153388 /nfs/dbraw/zinc/15/33/88/205153388.db2.gz FOIPDZGDISKIBD-PDGQHHTCSA-N -1 0 349.430 4.779 50 30 EJEARM O=C([O-])c1ccc(NN=Cc2ccc(-c3cccc(Cl)c3)o2)cc1 ZINC000005574003 210493319 /nfs/dbraw/zinc/49/33/19/210493319.db2.gz ARFHNEJAPQHBIC-RGVLZGJSSA-N -1 0 340.766 4.744 50 30 EJEARM CC(C)(C)c1ccc(O)c(/N=C/c2cc(Cl)cc([N+](=O)[O-])c2[O-])c1 ZINC000004991609 210352234 /nfs/dbraw/zinc/35/22/34/210352234.db2.gz ZHRYJOAQUNYQDX-DJKKODMXSA-N -1 0 348.786 4.708 50 30 EJEARM CCCCCCCCSc1nc2ccccc2n1CCC(=O)[O-] ZINC000095686528 520045059 /nfs/dbraw/zinc/04/50/59/520045059.db2.gz DYYHLMPYNWVFGB-UHFFFAOYSA-N -1 0 334.485 4.964 50 30 EJEARM O=C([O-])c1ccc(-c2ccc(/C=C3\Sc4ccccc4C3=O)o2)cc1 ZINC000000182359 526359745 /nfs/dbraw/zinc/35/97/45/526359745.db2.gz TUTOSSAWRZMQLM-WQRHYEAKSA-N -1 0 348.379 4.974 50 30 EJEARM N#CC(=C([O-])c1ccc(OC2CCCC2)cc1)c1nc2ccccc2o1 ZINC000041539557 526506677 /nfs/dbraw/zinc/50/66/77/526506677.db2.gz HTSOXJIIBNLGIH-QGZVFWFLSA-N -1 0 346.386 4.639 50 30 EJEARM Cc1c(/N=C/c2cccn2-c2ccc(Cl)cc2)cccc1C(=O)[O-] ZINC000000562996 563347596 /nfs/dbraw/zinc/34/75/96/563347596.db2.gz FPTZVMBHJNVNOV-CIAFOILYSA-N -1 0 338.794 4.888 50 30 EJEARM CSc1ccc(C=Nn2c(=S)[n-]nc2C2CCCCC2)cc1 ZINC000001249065 563381208 /nfs/dbraw/zinc/38/12/08/563381208.db2.gz XPAPDICCWRYZLL-GZTJUZNOSA-N -1 0 332.498 4.592 50 30 EJEARM S=c1[n-]nc(-c2ccccc2)n1N=Cc1cccc(Cl)c1Cl ZINC000002218938 563427338 /nfs/dbraw/zinc/42/73/38/563427338.db2.gz DASZTWDYUPRZPX-GIJQJNRQSA-N -1 0 349.246 4.797 50 30 EJEARM CC(C)(C)c1ccc(-c2n[n-]c(=S)n2N=Cc2ccccc2)cc1 ZINC000002341823 563429788 /nfs/dbraw/zinc/42/97/88/563429788.db2.gz JOHXBBCEIMGGIP-DEDYPNTBSA-N -1 0 336.464 4.787 50 30 EJEARM CCCCCCCCCCCCNC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)[O-] ZINC000008456760 563630996 /nfs/dbraw/zinc/63/09/96/563630996.db2.gz AUOUVIGDPICYMP-HCXYKTFWSA-N -1 0 349.515 4.546 50 30 EJEARM O=C1c2cc(Cl)cc(Cl)c2O/C1=C\c1ccc([O-])c(Cl)c1 ZINC000299738316 563648392 /nfs/dbraw/zinc/64/83/92/563648392.db2.gz UJWMMEFVCNXENZ-PQMHYQBVSA-N -1 0 341.577 4.969 50 30 EJEARM Cc1c(/C(=N\[O-])c2ccc(C)cc2)oc2ccc3c(C)cc(=O)oc3c12 ZINC000012447462 563661097 /nfs/dbraw/zinc/66/10/97/563661097.db2.gz BMFVYUUSIBKZLG-QOCHGBHMSA-N -1 0 347.370 4.691 50 30 EJEARM Cc1ccc2nc(-c3cc(/N=C\c4ccccc4O)ccc3[O-])oc2c1 ZINC000000217887 563829447 /nfs/dbraw/zinc/82/94/47/563829447.db2.gz YDLJWMBIYXQQQQ-UUYOSTAYSA-N -1 0 344.370 4.965 50 30 EJEARM CN1C=C/C(=C\C=C\C=N\c2ccc(C(=O)[O-])cc2)c2ccccc21 ZINC000085397601 563973817 /nfs/dbraw/zinc/97/38/17/563973817.db2.gz KXHNDTIROIZVQO-WWUOTPTLSA-N -1 0 330.387 4.690 50 30 EJEARM C#Cc1cccc(/N=C/c2cc(Cl)cc(Br)c2[O-])c1 ZINC000095626606 563977574 /nfs/dbraw/zinc/97/75/74/563977574.db2.gz OABJBZPYRGPIPZ-GIJQJNRQSA-N -1 0 334.600 4.540 50 30 EJEARM Cc1nc2ccc(/N=C/c3cc(Br)ccc3O)cc2s1 ZINC000000124501 563986776 /nfs/dbraw/zinc/98/67/76/563986776.db2.gz COROBNBAAUAJPE-CAOOACKPSA-N -1 0 347.237 4.823 50 30 EJEARM Cc1c(C(=N[O-])c2ccc(C)cc2)oc2ccc3c(C)cc(=O)oc3c12 ZINC000252593807 564121067 /nfs/dbraw/zinc/12/10/67/564121067.db2.gz BMFVYUUSIBKZLG-UHFFFAOYSA-N -1 0 347.370 4.691 50 30 EJEARM C/C(=N\OCc1cccc(C(=O)[O-])c1)c1ccc(Cl)c(Cl)c1 ZINC000004284559 210160906 /nfs/dbraw/zinc/16/09/06/210160906.db2.gz PZPQHDWFTUNGCU-VXLYETTFSA-N -1 0 338.190 4.632 50 30 EJEARM O=C([O-])c1ccccc1-c1ccc(/C=C2\Sc3ccccc3C2=O)o1 ZINC000004156752 210133724 /nfs/dbraw/zinc/13/37/24/210133724.db2.gz WQHCWYNOXGTKKS-WQRHYEAKSA-N -1 0 348.379 4.974 50 30 EJEARM O=C(/C=C/c1ccc2c(c1)OCCCO2)c1ccc2ccccc2c1[O-] ZINC000004070536 210111406 /nfs/dbraw/zinc/11/14/06/210111406.db2.gz APPUXYDNPBTPBZ-UXBLZVDNSA-N -1 0 346.382 4.603 50 30 aggregator EJEARM S=c1[n-]nc(-c2ccccc2)n1N=Cc1c(Cl)cccc1Cl ZINC000002280363 209837112 /nfs/dbraw/zinc/83/71/12/209837112.db2.gz DQUBJMKHLZVONH-GIJQJNRQSA-N -1 0 349.246 4.797 50 30 EJEARM Cc1c(/N=C/c2cc(Cl)cc(Cl)c2[O-])cccc1[N+](=O)[O-] ZINC000000065944 209396951 /nfs/dbraw/zinc/39/69/51/209396951.db2.gz XHHSESFHHWEXKO-REZTVBANSA-N -1 0 325.151 4.666 50 30 EJEARM O=[N+]([O-])c1ccc([O-])c(/C=N/c2ccc3c(c2)oc2ccccc23)c1 ZINC000000221448 563262689 /nfs/dbraw/zinc/26/26/89/563262689.db2.gz BYDAXOOMFAPPET-RGVLZGJSSA-N -1 0 332.315 4.950 50 30 EJEARM CSc1ccc(C=Nn2c(=S)[n-]nc2-c2ccc(C)cc2)cc1 ZINC000001245891 563381288 /nfs/dbraw/zinc/38/12/88/563381288.db2.gz ONTBMGJFNYXNLF-WOJGMQOQSA-N -1 0 340.477 4.520 50 30 EJEARM CC(C)(C)c1ccc(C=Nn2c(=S)[n-]nc2-c2ccccc2)cc1 ZINC000002326876 563429463 /nfs/dbraw/zinc/42/94/63/563429463.db2.gz CDWCHFHQQWAUSC-DEDYPNTBSA-N -1 0 336.464 4.787 50 30 EJEARM N#Cc1ccc(-c2ccccc2)nc1SCc1ccc(C(=O)[O-])cc1 ZINC000005078067 563994162 /nfs/dbraw/zinc/99/41/62/563994162.db2.gz NBUWXSXJDPIEQS-UHFFFAOYSA-N -1 0 346.411 4.611 50 30 EJEARM O=C([O-])c1ccc(Cl)c(-c2ccc(C=NNc3ccccc3)o2)c1 ZINC000005774228 564034559 /nfs/dbraw/zinc/03/45/59/564034559.db2.gz QPFDEHBWTCQZQT-RGVLZGJSSA-N -1 0 340.766 4.744 50 30 EJEARM CCc1ccc(-c2cc(-c3ccc(Cl)cc3)c(C#N)c(=O)[n-]2)cc1 ZINC000001093836 564054371 /nfs/dbraw/zinc/05/43/71/564054371.db2.gz HRUDDRKNOIQQNN-UHFFFAOYSA-N -1 0 334.806 4.796 50 30 EJEARM O=C1C(=O)C(C(c2ccccc2)c2ccccc2)=C([O-])c2ccccc21 ZINC000000402489 564075980 /nfs/dbraw/zinc/07/59/80/564075980.db2.gz JGRAYGISABXFIP-UHFFFAOYSA-N -1 0 340.378 4.710 50 30 EJEARM CCCCCOc1ccc(N=Cc2cc([N+](=O)[O-])ccc2[O-])cc1 ZINC000252615168 564122023 /nfs/dbraw/zinc/12/20/23/564122023.db2.gz JQBSHOIWSQMLOQ-UHFFFAOYSA-N -1 0 328.368 4.620 50 30 EJEARM Cc1cc(C([O-])=C(C#N)c2nc3ccccc3n2C(F)F)sc1C ZINC000041559350 564174097 /nfs/dbraw/zinc/17/40/97/564174097.db2.gz YTVHKRYTZNPRQG-NSHDSACASA-N -1 0 345.374 4.600 50 30 EJEARM Cc1cc(C([O-])=C(C#N)c2nc3ccccc3n2C(F)F)sc1C ZINC000041559348 564174118 /nfs/dbraw/zinc/17/41/18/564174118.db2.gz YTVHKRYTZNPRQG-LLVKDONJSA-N -1 0 345.374 4.600 50 30 EJEARM CCCCCCOc1ccc(C=NNc2ccc(C(=O)[O-])cc2)cc1 ZINC000004159053 520103372 /nfs/dbraw/zinc/10/33/72/520103372.db2.gz GRFZIVFSIRMWKU-RCCKNPSSSA-N -1 0 340.423 4.790 50 30 EJEARM S=c1[n-]nc(-c2ccccc2)n1N=Cc1ccc(Cl)cc1Cl ZINC000002304353 563429056 /nfs/dbraw/zinc/42/90/56/563429056.db2.gz HXISZTRXLVJJKN-GIJQJNRQSA-N -1 0 349.246 4.797 50 30 EJEARM Cc1ccccc1-c1n[n-]c(=S)n1N=Cc1ccc(C(C)C)cc1 ZINC000002360797 563430462 /nfs/dbraw/zinc/43/04/62/563430462.db2.gz AOZYETCXNUBMJK-UDWIEESQSA-N -1 0 336.464 4.922 50 30 EJEARM O=C1C(=O)C(CCCc2ccc(Cl)cc2)=C([O-])c2ccccc21 ZINC000005647198 563543704 /nfs/dbraw/zinc/54/37/04/563543704.db2.gz NUIGGYAJMVTKPR-UHFFFAOYSA-N -1 0 326.779 4.554 50 30 EJEARM Fc1cccc(Cl)c1C=Nn1c(=S)[n-]nc1C1CCCCC1 ZINC000005995932 563556729 /nfs/dbraw/zinc/55/67/29/563556729.db2.gz XIYKJVQQUWZWBR-GIJQJNRQSA-N -1 0 338.839 4.663 50 30 EJEARM [O-]c1c(C=Nc2ccc(Br)cn2)sc2ccccc12 ZINC000016511425 563814072 /nfs/dbraw/zinc/81/40/72/563814072.db2.gz VMMXCXWCYZAOIE-CAOOACKPSA-N -1 0 333.210 4.515 50 30 EJEARM O=C(/C=C/c1cccc(Br)c1)c1cc(Cl)ccc1[O-] ZINC000072333040 563936078 /nfs/dbraw/zinc/93/60/78/563936078.db2.gz GGGIUMFYOKMCHF-GQCTYLIASA-N -1 0 337.600 4.704 50 30 EJEARM COc1cc(Cl)ccc1N=Cc1cc(Br)ccc1O ZINC000252609546 563997963 /nfs/dbraw/zinc/99/79/63/563997963.db2.gz HUGKOCWBTRKMQG-UHFFFAOYSA-N -1 0 340.604 4.567 50 30 EJEARM O=C([O-])CCCCC(=NNc1cccc2ccccc21)c1ccccn1 ZINC000005272355 564002286 /nfs/dbraw/zinc/00/22/86/564002286.db2.gz VTXFMXJKRYUOIB-HIXSDJFHSA-N -1 0 347.418 4.696 50 30 EJEARM CC(C)c1csc(C(C#N)=C([O-])c2coc(C3CCCCC3)n2)n1 ZINC000170600107 564109294 /nfs/dbraw/zinc/10/92/94/564109294.db2.gz DGUAYFAGTFBDFM-CYBMUJFWSA-N -1 0 343.452 4.792 50 30 EJEARM Cc1ccc(-c2ccc(/C=N/c3ccc(F)cc3F)o2)cc1C(=O)[O-] ZINC000004739140 210264028 /nfs/dbraw/zinc/26/40/28/210264028.db2.gz NHRMIDRVAMWEHU-LSHDLFTRSA-N -1 0 341.313 4.982 50 30 EJEARM O=C([O-])c1cccc(/N=C/c2ccc(OCc3ccccc3)cc2)c1 ZINC000000059421 209394360 /nfs/dbraw/zinc/39/43/60/209394360.db2.gz XNVAJKRENCRCFT-HYARGMPZSA-N -1 0 331.371 4.714 50 30 EJEARM CCc1ccc(-c2cc(-c3ccc(Cl)cc3)[n-]c(=O)c2C#N)cc1 ZINC000226759007 242114287 /nfs/dbraw/zinc/11/42/87/242114287.db2.gz XJCWBHDESBUTQV-UHFFFAOYSA-N -1 0 334.806 4.796 50 30 EJEARM O=c1oc2ccccc2c([O-])c1/C=N/c1cc(Cl)cc(Cl)c1 ZINC000226759812 205151777 /nfs/dbraw/zinc/15/17/77/205151777.db2.gz VCLZOCZUCQNFBT-UFWORHAWSA-N -1 0 334.158 4.556 50 30 EJEARM O=C([O-])c1ccc(-c2ccc(/C=C3/Sc4ccccc4C3=O)o2)cc1 ZINC000012436586 211379995 /nfs/dbraw/zinc/37/99/95/211379995.db2.gz TUTOSSAWRZMQLM-WOJGMQOQSA-N -1 0 348.379 4.974 50 30 EJEARM COc1cccc2cccc(/C=N\c3cccc(/C=C/C(=O)[O-])c3)c21 ZINC000004827293 210288700 /nfs/dbraw/zinc/28/87/00/210288700.db2.gz ZZRDXWQJNWMTMN-NBKBGXPHSA-N -1 0 331.371 4.697 50 30 EJEARM CCCCCCCCn1c(=O)c2c3c(sc2[n-]c1=S)CCC3 ZINC000003228248 520049937 /nfs/dbraw/zinc/04/99/37/520049937.db2.gz BSEXUTXHASMFIA-UHFFFAOYSA-N -1 0 336.526 4.596 50 30 EJEARM Cc1nc([N-]c2nc3ccccc3s2)nc(-c2ccccc2)c1C#N ZINC000018119743 564133465 /nfs/dbraw/zinc/13/34/65/564133465.db2.gz KMDOWHJWPJREHU-UHFFFAOYSA-N -1 0 343.415 4.677 50 30 EJEARM O=C(C(C(=O)c1ccccc1)=C([O-])c1ccccc1)c1ccccc1 ZINC000004696935 210250294 /nfs/dbraw/zinc/25/02/94/210250294.db2.gz HXPCXENXJUJGAW-UHFFFAOYSA-N -1 0 328.367 4.722 50 30 EJEARM O=C1c2ccccc2C(=O)C1=C([O-])C=Cc1ccc(Cl)cc1Cl ZINC000004135743 210129076 /nfs/dbraw/zinc/12/90/76/210129076.db2.gz HNBIQQYQALWUTD-SOFGYWHQSA-N -1 0 345.181 4.898 50 30 EJEARM O=c1ccc2cc(/N=C/c3cc(Cl)cc(Cl)c3[O-])ccc2o1 ZINC000000067072 209398509 /nfs/dbraw/zinc/39/85/09/209398509.db2.gz ANJQOSPWFQMOAJ-UFWORHAWSA-N -1 0 334.158 4.556 50 30 EJEARM Cc1ccc(/N=C/c2c(C)c(Cl)c(C)c([N+](=O)[O-])c2[O-])cc1C ZINC000000061783 209396001 /nfs/dbraw/zinc/39/60/01/209396001.db2.gz OPZBGCPYPQKTRL-UFWORHAWSA-N -1 0 332.787 4.938 50 30 EJEARM O=C([O-])c1ccccc1NN=Cc1ccc(-c2ccccc2Cl)o1 ZINC000004902270 210318061 /nfs/dbraw/zinc/31/80/61/210318061.db2.gz NMDZDMNJLCAJMA-RGVLZGJSSA-N -1 0 340.766 4.744 50 30 in-vitro EJEARM O=C([O-])c1ccc(NC2=C(c3ccccc3)C(=O)c3ccccc32)cc1 ZINC000002543657 563440267 /nfs/dbraw/zinc/44/02/67/563440267.db2.gz PDHCVKKCVRJMKY-UHFFFAOYSA-N -1 0 341.366 4.562 50 30 EJEARM CC(C=Nn1c(=S)[n-]nc1-c1ccc(Cl)cc1)=Cc1ccco1 ZINC000005665513 563544480 /nfs/dbraw/zinc/54/44/80/563544480.db2.gz KZFXDCIAPZVLPN-SLCIPMMZSA-N -1 0 344.827 4.791 50 30 EJEARM O=C([O-])c1cccc(-c2ccc(/C=C3\Sc4ccccc4C3=O)o2)c1 ZINC000000178891 563987776 /nfs/dbraw/zinc/98/77/76/563987776.db2.gz CGUMWJHNQHUQLW-WQRHYEAKSA-N -1 0 348.379 4.974 50 30 EJEARM C=CCn1c(=O)c2c(-c3ccc(C)c(C)c3)csc2[n-]c1=S ZINC000239309696 563995773 /nfs/dbraw/zinc/99/57/73/563995773.db2.gz HTRRSCCHVVHJJV-UHFFFAOYSA-N -1 0 328.462 5.003 50 30 EJEARM Cc1c2cccc(Cl)c2oc1C([O-])=C(C#N)c1nc2ccccc2[nH]1 ZINC000006590517 564033229 /nfs/dbraw/zinc/03/32/29/564033229.db2.gz 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ZINC000004252493 210154703 /nfs/dbraw/zinc/15/47/03/210154703.db2.gz HVXYPRBDZPRCGP-VOTSOKGWSA-N -1 0 337.600 4.704 50 30 EJEARM O=[N+]([O-])c1ccc([O-])c(/C=N/c2ccc(Nc3ccccc3)cc2)c1 ZINC000000059519 209394250 /nfs/dbraw/zinc/39/42/50/209394250.db2.gz XAFSJFHQTAEWQB-DEDYPNTBSA-N -1 0 333.347 4.795 50 30 EJEARM CC(C)(C)/C([O-])=N/c1c(=O)oc2ccccc2c1NC1CCCC1 ZINC000020313005 212117711 /nfs/dbraw/zinc/11/77/11/212117711.db2.gz JDCWHCVOZOQWNM-UHFFFAOYSA-N -1 0 328.412 4.782 50 30 EJEARM N#Cc1ccc(/C=C(\CCC(=O)[O-])c2nc3ccccc3s2)cc1 ZINC000005861188 210550176 /nfs/dbraw/zinc/55/01/76/210550176.db2.gz LKNBEDPLAHSNHY-RVDMUPIBSA-N -1 0 334.400 4.573 50 30 EJEARM [O-]/N=C/c1ncc(C(F)(F)F)cc1Sc1ccc(Cl)cc1 ZINC000000126853 563236916 /nfs/dbraw/zinc/23/69/16/563236916.db2.gz SQKMBUJATPPSPN-FBCYGCLPSA-N -1 0 332.734 4.713 50 30 EJEARM FC(F)(F)c1ccccc1C=Nn1c(=S)[n-]nc1-c1ccccc1 ZINC000001247527 563381233 /nfs/dbraw/zinc/38/12/33/563381233.db2.gz ZXCRDFBUXNDEIX-KEBDBYFISA-N -1 0 348.353 4.509 50 30 EJEARM Cc1ccc(-c2n[n-]c(=S)n2N=Cc2ccc(C(C)C)cc2)cc1 ZINC000002341970 563429739 /nfs/dbraw/zinc/42/97/39/563429739.db2.gz YVPIYJSVGQNMID-UDWIEESQSA-N -1 0 336.464 4.922 50 30 EJEARM CCCCCCCCCCCCNC(=O)[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)[O-] ZINC000008456763 563630886 /nfs/dbraw/zinc/63/08/86/563630886.db2.gz AUOUVIGDPICYMP-XWSJACJDSA-N -1 0 349.515 4.546 50 30 EJEARM CC(N=Nc1nc2ccccc2s1)N=Nc1ccc(C(=O)[O-])cc1 ZINC000004577867 563793092 /nfs/dbraw/zinc/79/30/92/563793092.db2.gz VCMUOVONKMRBJR-GQVLRKDXSA-N -1 0 339.380 4.524 50 30 EJEARM Cc1cccc(-c2n[n-]c(=S)n2N=Cc2ccc(C(C)C)cc2)c1 ZINC000006174187 564024679 /nfs/dbraw/zinc/02/46/79/564024679.db2.gz FTYRXHHTLGOXDR-UDWIEESQSA-N -1 0 336.464 4.922 50 30 EJEARM N#Cc1c(=O)[n-]c(-c2ccc(Cl)c(Cl)c2)cc1-c1ccsc1 ZINC000000814509 564034947 /nfs/dbraw/zinc/03/49/47/564034947.db2.gz RYOLYPLCFNZFFS-UHFFFAOYSA-N -1 0 347.226 4.949 50 30 EJEARM O=[N+]([O-])c1ccc([O-])c(C=Nc2ccc(Nc3ccccc3)cc2)c1 ZINC000252462880 564118755 /nfs/dbraw/zinc/11/87/55/564118755.db2.gz XAFSJFHQTAEWQB-UHFFFAOYSA-N -1 0 333.347 4.795 50 30 EJEARM CCCCCCCCCCn1c2ccccc2c2[n-][nH]c(=O)c2c1=O ZINC000002335074 564132365 /nfs/dbraw/zinc/13/23/65/564132365.db2.gz JDLQCEMUANESRF-UHFFFAOYSA-N -1 0 341.455 4.724 50 30 EJEARM CC(=O)Nc1ccc(C(=O)/C=C/c2ccc(C(C)(C)C)cc2)c([O-])c1 ZINC000032502227 564161532 /nfs/dbraw/zinc/16/15/32/564161532.db2.gz JVDNWAQKXIYYHG-KPKJPENVSA-N -1 0 337.419 4.544 50 30 EJEARM Cc1ccc(CN=Nc2ccc3c(Cl)cc(Cl)c([O-])c3n2)o1 ZINC000003909663 210092519 /nfs/dbraw/zinc/09/25/19/210092519.db2.gz JIPSARVZASADMM-CNHKJKLMSA-N -1 0 336.178 4.595 50 30 EJEARM CCCCC[C@H](O)/C=C/C1=C(CCCCCCC(=O)[O-])C(=O)CC1 ZINC000003874778 210081450 /nfs/dbraw/zinc/08/14/50/210081450.db2.gz YBHMPNRDOVPQIN-VSOYFRJCSA-N -1 0 336.472 4.569 50 30 endogenous,in-man EJEARM COc1ccc(/N=C/c2cc(Br)cc(Cl)c2[O-])cc1 ZINC000000058411 209394763 /nfs/dbraw/zinc/39/47/63/209394763.db2.gz PWSUNDKOSOSQMN-CAOOACKPSA-N -1 0 340.604 4.567 50 30 EJEARM O=[N+]([O-])c1ccc([O-])c(/C=N/c2cc(C(F)(F)F)ccc2Cl)c1 ZINC000012428462 211378120 /nfs/dbraw/zinc/37/81/20/211378120.db2.gz KSNOXRWZSAYZRU-FBCYGCLPSA-N -1 0 344.676 4.723 50 30 EJEARM Cc1ccccc1-c1n[n-]c(=S)n1N=Cc1c(F)cccc1Cl ZINC000005982051 210571872 /nfs/dbraw/zinc/57/18/72/210571872.db2.gz VCGMLGJPQPREAP-DJKKODMXSA-N -1 0 346.818 4.591 50 30 EJEARM O=C([O-])c1cc(NN=C2c3ccccc3-c3ccccc32)ccc1Cl ZINC000004924489 210325584 /nfs/dbraw/zinc/32/55/84/210325584.db2.gz LCAXZJLXVNDILI-UHFFFAOYSA-N -1 0 348.789 4.883 50 30 EJEARM O=C(/C=C/c1ccccc1)c1ccc(OCc2ccccc2)cc1[O-] ZINC000004762779 210274339 /nfs/dbraw/zinc/27/43/39/210274339.db2.gz KPEOHUHJHWKEQL-SDNWHVSQSA-N -1 0 330.383 4.867 50 30 EJEARM O=C([O-])c1ccc(NN=Cc2cccc(Oc3ccccc3)c2)cc1 ZINC000003909687 526371828 /nfs/dbraw/zinc/37/18/28/526371828.db2.gz JXPQBMIBCDGZHY-KGENOOAVSA-N -1 0 332.359 4.623 50 30 EJEARM [O-]/N=C/c1cc(Br)c(Sc2ccc(Cl)cc2)o1 ZINC000000039280 563212691 /nfs/dbraw/zinc/21/26/91/563212691.db2.gz BNWQNTUYGZZTTP-MKMNVTDBSA-N -1 0 332.606 4.655 50 30 EJEARM CC(C=Nn1c(=S)[n-]nc1C1CCCCC1)=Cc1ccccc1 ZINC000006780331 563586005 /nfs/dbraw/zinc/58/60/05/563586005.db2.gz DYJLDAJLALHJNM-QQWZAAIYSA-N -1 0 326.469 4.926 50 30 EJEARM CCC([O-])=C1C(=O)CC[C@@H](c2cccc(Oc3ccccc3)c2)C1=O ZINC000013138868 563690934 /nfs/dbraw/zinc/69/09/34/563690934.db2.gz GTCODNSYWCGIKU-KRWDZBQOSA-N -1 0 336.387 4.717 50 30 EJEARM O=C(/C=C/c1ccc([O-])c([N+](=O)[O-])c1)c1ccc(Cl)cc1Cl ZINC000034864579 563919931 /nfs/dbraw/zinc/91/99/31/563919931.db2.gz AHBRXMCKSKIXSD-ORCRQEGFSA-N -1 0 338.146 4.503 50 30 EJEARM C=CCc1c(C)nc(-c2ccccc2)nc1Nc1ccc(C(=O)[O-])cc1 ZINC000000346307 563991390 /nfs/dbraw/zinc/99/13/90/563991390.db2.gz SQYRBODOBCAROZ-UHFFFAOYSA-N -1 0 345.402 4.622 50 30 EJEARM CN1C=C/C(=C/C=C\C=Nc2ccc(C(=O)[O-])cc2)c2ccccc21 ZINC000252617629 563997991 /nfs/dbraw/zinc/99/79/91/563997991.db2.gz KXHNDTIROIZVQO-BMFLTICASA-N -1 0 330.387 4.690 50 30 EJEARM [O-]c1cc(/N=C/c2ccccc2O)ccc1-c1nc2ccccc2o1 ZINC000003118211 564006097 /nfs/dbraw/zinc/00/60/97/564006097.db2.gz NDFCFBQYSTUGFF-CIAFOILYSA-N -1 0 330.343 4.657 50 30 EJEARM CC(C)c1csc(C(C#N)=C([O-])c2coc(C3CCCCC3)n2)n1 ZINC000170600106 564109316 /nfs/dbraw/zinc/10/93/16/564109316.db2.gz DGUAYFAGTFBDFM-ZDUSSCGKSA-N -1 0 343.452 4.792 50 30 EJEARM Cc1cccc(-c2n[n-]c(=S)n2N=Cc2cccc3ccccc23)c1 ZINC000006860640 564117481 /nfs/dbraw/zinc/11/74/81/564117481.db2.gz GBBRDAYSUNIHIG-FYJGNVAPSA-N -1 0 344.443 4.952 50 30 EJEARM N#CC(=C([O-])c1occc1-c1ccccc1)c1nc2ccccc2o1 ZINC000078735696 564137055 /nfs/dbraw/zinc/13/70/55/564137055.db2.gz WJNQBZGVOORNBT-HNNXBMFYSA-N -1 0 328.327 4.578 50 30 EJEARM C=CCOc1ccccc1[C@@H]1Nc2ccc(C(=O)[O-])cc2[C@@H]2C=CC[C@@H]21 ZINC000002578382 564151067 /nfs/dbraw/zinc/15/10/67/564151067.db2.gz WCIRIGFPEWGCHY-VWKPWSFCSA-N -1 0 347.414 4.776 50 30 EJEARM C=CCn1c(=O)c2c([n-]c1=S)sc(C)c2-c1ccc(Cl)cc1 ZINC000003267331 564156795 /nfs/dbraw/zinc/15/67/95/564156795.db2.gz ITMSOCINMVVZHB-UHFFFAOYSA-N -1 0 348.880 4.935 50 30 EJEARM O=C([O-])COc1ccc(/C=N/c2ccc3ccccc3c2)cc1Cl ZINC000004740756 210266214 /nfs/dbraw/zinc/26/62/14/210266214.db2.gz SNDKKJAOAQHXIW-SRZZPIQSSA-N -1 0 339.778 4.707 50 30 EJEARM CCCCOc1ccc(-c2cc(-c3ccc(C)o3)[n-]c(=O)c2C#N)cc1 ZINC000055104071 214273270 /nfs/dbraw/zinc/27/32/70/214273270.db2.gz MHSWJXBZSJYOEF-UHFFFAOYSA-N -1 0 348.402 4.661 50 30 EJEARM C/C(=N\[O-])c1cccc(Oc2ncc(C(F)(F)F)cc2Cl)c1 ZINC000100067376 219090205 /nfs/dbraw/zinc/09/02/05/219090205.db2.gz XGTIHTYQJAGVAD-DNTJNYDQSA-N -1 0 330.693 4.744 50 30 EJEARM O=C(/C=C/c1ccc([O-])c([N+](=O)[O-])c1)c1ccc(Cl)c(Cl)c1 ZINC000034857800 212992434 /nfs/dbraw/zinc/99/24/34/212992434.db2.gz AUFJTTAFYROLBQ-ORCRQEGFSA-N -1 0 338.146 4.503 50 30 EJEARM Cc1ccc(/N=C/c2cc(Br)cc(Cl)c2[O-])c(O)c1 ZINC000000061788 209395708 /nfs/dbraw/zinc/39/57/08/209395708.db2.gz HEFGKQZJDOSGEV-REZTVBANSA-N -1 0 340.604 4.573 50 30 EJEARM CCN(CC)c1ccc(/C=N/c2ccc(Br)cc2)c(O)c1 ZINC000009434565 211082979 /nfs/dbraw/zinc/08/29/79/211082979.db2.gz FTIFCYFKTVQYRJ-XDHOZWIPSA-N -1 0 347.256 4.752 50 30 EJEARM N#Cc1ccc(/C=C(\CCCC(=O)[O-])c2nc3ccccc3s2)cc1 ZINC000007336297 210784528 /nfs/dbraw/zinc/78/45/28/210784528.db2.gz FOHHXYQYJBVBJS-FOWTUZBSSA-N -1 0 348.427 4.963 50 30 EJEARM [O-]c1c(Cl)cc(C=NNc2nc3ccccc3s2)cc1Cl ZINC000005046773 210374647 /nfs/dbraw/zinc/37/46/47/210374647.db2.gz UKNRBTLCZIUIKV-REZTVBANSA-N -1 0 338.219 4.755 50 30 EJEARM O=C1c2cc(Cl)ccc2O/C1=C\c1cc(Cl)c([O-])c(Cl)c1 ZINC000299738262 257986179 /nfs/dbraw/zinc/98/61/79/257986179.db2.gz OUSCBMWCDOCWLD-ACAGNQJTSA-N -1 0 341.577 4.969 50 30 EJEARM O=C1c2c(c(Cl)ccc2Cl)O/C1=C\c1ccc([O-])c(Cl)c1 ZINC000299738135 563648300 /nfs/dbraw/zinc/64/83/00/563648300.db2.gz ATGIGWPFFATNER-SDQBBNPISA-N -1 0 341.577 4.969 50 30 EJEARM [O-]c1c(Cl)cc(Cl)cc1C=NNc1ccc2ccccc2n1 ZINC000004678240 563963834 /nfs/dbraw/zinc/96/38/34/563963834.db2.gz XEFHVLLTKLBEGD-DJKKODMXSA-N -1 0 332.190 4.693 50 30 EJEARM CSc1sc(C(=O)[O-])c(-c2cccc(C(F)(F)F)c2)c1C#N ZINC000000125061 564013324 /nfs/dbraw/zinc/01/33/24/564013324.db2.gz PDGBICZPQGIXQC-UHFFFAOYSA-N -1 0 343.351 4.726 50 30 EJEARM COc1ccc2nc(/N=C/c3c(O)ccc4ccccc43)sc2c1 ZINC000000545694 564022695 /nfs/dbraw/zinc/02/26/95/564022695.db2.gz OKAWYCYENNOONO-RGVLZGJSSA-N -1 0 334.400 4.914 50 30 EJEARM N#CC(=C([O-])c1cc2c(s1)CCCCC2)c1nc2ccccc2o1 ZINC000041545002 564174072 /nfs/dbraw/zinc/17/40/72/564174072.db2.gz ICFDUTSEXYZPOO-ZDUSSCGKSA-N -1 0 336.416 4.648 50 30 EJEARM CCCCCCCCSc1nnc(Cc2ccccc2)c(=O)[n-]1 ZINC000097957239 219064625 /nfs/dbraw/zinc/06/46/25/219064625.db2.gz FZVATMYUJAPKFK-UHFFFAOYSA-N -1 0 331.485 4.621 50 30 EJEARM Cc1ccc(/N=C/c2cc(Cl)cc(Cl)c2[O-])cc1[N+](=O)[O-] ZINC000004603668 210230583 /nfs/dbraw/zinc/23/05/83/210230583.db2.gz XGMMHGUTSUHNJJ-REZTVBANSA-N -1 0 325.151 4.666 50 30 EJEARM O=C(/C=C/c1ccc(Cl)cc1)c1cc(Br)ccc1[O-] ZINC000004252495 210153705 /nfs/dbraw/zinc/15/37/05/210153705.db2.gz ZUYIYJIJRUCPGH-XVNBXDOJSA-N -1 0 337.600 4.704 50 30 EJEARM Cc1cc(Br)c(O)c(/C=N/c2cc(Cl)ccc2O)c1 ZINC000103753986 219322665 /nfs/dbraw/zinc/32/26/65/219322665.db2.gz COMOADLCDWOFKF-REZTVBANSA-N -1 0 340.604 4.573 50 30 EJEARM O=C([O-])c1ccc(NN=Cc2ccc(-c3ccccc3Cl)o2)cc1 ZINC000004914830 210322360 /nfs/dbraw/zinc/32/23/60/210322360.db2.gz CYMUQTPZTOXBNG-RGVLZGJSSA-N -1 0 340.766 4.744 50 30 EJEARM N#CC(=C([O-])c1ccc(OC2CCCC2)cc1)c1nc2ccccc2o1 ZINC000041539552 526492313 /nfs/dbraw/zinc/49/23/13/526492313.db2.gz HTSOXJIIBNLGIH-KRWDZBQOSA-N -1 0 346.386 4.639 50 30 EJEARM CC(C)c1ccc(C=Nn2c(=S)[n-]nc2C2CCCCC2)cc1 ZINC000002700088 563446236 /nfs/dbraw/zinc/44/62/36/563446236.db2.gz JBDLCESJJQMSJI-XDHOZWIPSA-N -1 0 328.485 4.994 50 30 EJEARM O=C([O-])c1ccc(NN=Cc2c(Cl)ccc(Cl)c2Cl)cc1 ZINC000004039323 563492924 /nfs/dbraw/zinc/49/29/24/563492924.db2.gz GXBQQIAKOZIWRT-CNHKJKLMSA-N -1 0 343.597 4.791 50 30 EJEARM CCC([O-])=C1C(=O)CC[C@H](c2cccc(Oc3ccccc3)c2)C1=O ZINC000013138867 563690903 /nfs/dbraw/zinc/69/09/03/563690903.db2.gz GTCODNSYWCGIKU-QGZVFWFLSA-N -1 0 336.387 4.717 50 30 EJEARM N#Cc1ccc(Oc2nc(-c3ccccc3[O-])nc3ccccc32)cc1 ZINC000000542307 564022430 /nfs/dbraw/zinc/02/24/30/564022430.db2.gz LWEUKZTZYBJNRH-UHFFFAOYSA-N -1 0 339.354 4.666 50 30 EJEARM CC[C@@H](C)c1ccc(O)c(N=Cc2cc([N+](=O)[O-])cc(C)c2[O-])c1 ZINC000252623053 564122924 /nfs/dbraw/zinc/12/29/24/564122924.db2.gz OIXZAJTWMCBLDU-LLVKDONJSA-N -1 0 328.368 4.579 50 30 EJEARM N#CC(=C([O-])c1occc1-c1ccccc1)c1nc2ccccc2o1 ZINC000078735692 564137026 /nfs/dbraw/zinc/13/70/26/564137026.db2.gz WJNQBZGVOORNBT-OAHLLOKOSA-N -1 0 328.327 4.578 50 30 EJEARM COc1ccccc1/N=C/c1ccc(-c2ccc(C)c(C(=O)[O-])c2)o1 ZINC000004739267 210266113 /nfs/dbraw/zinc/26/61/13/210266113.db2.gz CPPIHGLYRSFHQE-CIAFOILYSA-N -1 0 335.359 4.712 50 30 EJEARM Cc1c(/C(=N/[O-])c2ccc(C)cc2)oc2ccc3c(C)cc(=O)oc3c12 ZINC000100076862 219090555 /nfs/dbraw/zinc/09/05/55/219090555.db2.gz BMFVYUUSIBKZLG-ZBJSNUHESA-N -1 0 347.370 4.691 50 30 biogenic EJEARM CCCCCCCCCCc1c(C)[n-]n(-c2nc(C)cc(C)n2)c1=O ZINC000100129974 219091656 /nfs/dbraw/zinc/09/16/56/219091656.db2.gz YONODSMCWURIII-UHFFFAOYSA-N -1 0 344.503 4.976 50 30 EJEARM CCc1c(C#N)c(-c2ccc(-c3ccccc3F)cc2)c(C(=O)[O-])n1C ZINC000038147774 213203697 /nfs/dbraw/zinc/20/36/97/213203697.db2.gz ONOQSBGHIPAOLO-UHFFFAOYSA-N -1 0 348.377 4.630 50 30 EJEARM O=[N+]([O-])c1cc(/C=N/c2ccc3c(c2)oc2ccccc23)ccc1[O-] ZINC000036008856 213055471 /nfs/dbraw/zinc/05/54/71/213055471.db2.gz DDRQPEBYBNHDBR-RGVLZGJSSA-N -1 0 332.315 4.950 50 30 EJEARM [O-]c1c(Cl)cc(Cl)cc1C=NNc1cccc2cccnc21 ZINC000004991267 210353067 /nfs/dbraw/zinc/35/30/67/210353067.db2.gz RJTGUNMALLHXFL-AWQFTUOYSA-N -1 0 332.190 4.693 50 30 EJEARM Cc1ccc(C([O-])=C(C#N)c2nc(-c3ccc(C#N)cc3)cs2)s1 ZINC000066545018 258011372 /nfs/dbraw/zinc/01/13/72/258011372.db2.gz JMDFETCHIKUWCX-AWEZNQCLSA-N -1 0 349.440 4.542 50 30 EJEARM S=c1[n-]nc(-c2ccccc2)n1N=Cc1ccc(Cl)c(Cl)c1 ZINC000002325028 563429354 /nfs/dbraw/zinc/42/93/54/563429354.db2.gz VMYHYNNUCUUBRZ-GIJQJNRQSA-N -1 0 349.246 4.797 50 30 EJEARM Cc1cccc2oc(-c3cc(/N=C/c4ccccc4O)ccc3[O-])nc21 ZINC000000226531 563988953 /nfs/dbraw/zinc/98/89/53/563988953.db2.gz MLQNTCHVWIJDTK-WSDLNYQXSA-N -1 0 344.370 4.965 50 30 biogenic EJEARM Cn1nc(-c2ccccc2)c(/C=N/O)c1Sc1ccccc1Cl ZINC000100271466 563992050 /nfs/dbraw/zinc/99/20/50/563992050.db2.gz FJGLIUQNFBUQNF-YBFXNURJSA-N -1 0 343.839 4.700 50 30 EJEARM CC[C@H](C)c1ccc(O)c(N=Cc2cc([N+](=O)[O-])cc(C)c2[O-])c1 ZINC000252623054 564122904 /nfs/dbraw/zinc/12/29/04/564122904.db2.gz OIXZAJTWMCBLDU-NSHDSACASA-N -1 0 328.368 4.579 50 30 EJEARM O=C([O-])c1ccc(-c2ccc(C=NNc3ccccc3)o2)cc1Cl ZINC000098087144 219082276 /nfs/dbraw/zinc/08/22/76/219082276.db2.gz REDGFKHHRQDENB-RGVLZGJSSA-N -1 0 340.766 4.744 50 30 EJEARM O=C(/C=C/c1ccccc1)c1cc(Br)cc(Cl)c1[O-] ZINC000004252494 210153687 /nfs/dbraw/zinc/15/36/87/210153687.db2.gz XBCLKGQCOVFKAG-VOTSOKGWSA-N -1 0 337.600 4.704 50 30 EJEARM CC(=NNc1ccc(C(=O)[O-])cc1)c1cc(Cl)sc1Cl ZINC000003909038 210091406 /nfs/dbraw/zinc/09/14/06/210091406.db2.gz GSPCIPGBEPCDEO-APSNUPSMSA-N -1 0 329.208 4.589 50 30 EJEARM O=C1c2ccccc2C(=O)C(c2ccc(-c3ccccc3)cc2)=C1[O-] ZINC000000290945 209520615 /nfs/dbraw/zinc/52/06/15/209520615.db2.gz IHFLHZSBCRNHGG-UHFFFAOYSA-N -1 0 326.351 4.702 50 30 EJEARM CC(C)(C)c1ccc(-c2cc(-c3ccccc3)[n-]c(=O)c2C#N)cc1 ZINC000012401127 211368171 /nfs/dbraw/zinc/36/81/71/211368171.db2.gz HMBUUJKXZYVAIF-UHFFFAOYSA-N -1 0 328.415 4.878 50 30 EJEARM [O-]/N=C(\c1ccc(Cl)cc1)c1ncc(C(F)(F)F)cc1Cl ZINC000013125634 564136021 /nfs/dbraw/zinc/13/60/21/564136021.db2.gz FYOHMKXNOOSMNU-RGVLZGJSSA-N -1 0 335.112 4.634 50 30 EJEARM O=C([O-])c1ccc(NC=CC(=O)c2ccc(-c3ccccc3)cc2)cc1 ZINC000000305506 563277732 /nfs/dbraw/zinc/27/77/32/563277732.db2.gz KNMTVKCEJYQPMQ-CCEZHUSRSA-N -1 0 343.382 4.860 50 30 EJEARM CC(=Nn1c(=S)[n-]nc1-c1ccc(C)cc1)c1ccc(Cl)cc1 ZINC000006556817 563571881 /nfs/dbraw/zinc/57/18/81/563571881.db2.gz SHUHVVPCLSOLHK-MTJSOVHGSA-N -1 0 342.855 4.842 50 30 EJEARM O=C1c2cccc(Cl)c2O/C1=C\c1cc(Cl)c([O-])c(Cl)c1 ZINC000299738208 563648907 /nfs/dbraw/zinc/64/89/07/563648907.db2.gz JQPRBCBTQILPTG-SDQBBNPISA-N -1 0 341.577 4.969 50 30 EJEARM Cc1c(Cl)c(C)c([N+](=O)[O-])c([O-])c1/C=N/c1ccccc1Cl ZINC000000226690 563988963 /nfs/dbraw/zinc/98/89/63/563988963.db2.gz KPBUNIFCSSZYTM-CNHKJKLMSA-N -1 0 339.178 4.975 50 30 EJEARM Cc1cccc(-c2n[n-]c(=S)n2N=Cc2c(F)cccc2Cl)c1 ZINC000005981731 564112605 /nfs/dbraw/zinc/11/26/05/564112605.db2.gz XXPUHZCGJTUYQV-DJKKODMXSA-N -1 0 346.818 4.591 50 30 EJEARM CN1C=C/C(=C/C=C/C=Nc2ccc(C(=O)[O-])cc2)c2ccccc21 ZINC000252617630 564122184 /nfs/dbraw/zinc/12/21/84/564122184.db2.gz KXHNDTIROIZVQO-LZLWONGKSA-N -1 0 330.387 4.690 50 30 EJEARM Cc1cc2c(c(C)c1Cl)C(=O)/C(=C/c1ccc([O-])c(Cl)c1)O2 ZINC000299738280 564150488 /nfs/dbraw/zinc/15/04/88/564150488.db2.gz QOWNMFAUKDEOHJ-AUWJEWJLSA-N -1 0 335.186 4.932 50 30 EJEARM O=[N+]([O-])c1cc([O-])cc(/C=N/c2c3ccccc3nc3ccccc32)c1 ZINC000004117438 564160664 /nfs/dbraw/zinc/16/06/64/564160664.db2.gz HWZLLAYWOPPYOT-CIAFOILYSA-N -1 0 343.342 4.752 50 30 EJEARM Cc1ccc(C(=NNc2ccc(F)cc2)c2ccccc2C(=O)[O-])cc1 ZINC000003908928 210090962 /nfs/dbraw/zinc/09/09/62/210090962.db2.gz OTXABRLAMQSRQT-GFMRDNFCSA-N -1 0 348.377 4.697 50 30 EJEARM Cc1cccc(O)c1/N=C/c1cc(Cl)cc(Br)c1[O-] ZINC000000059994 209394382 /nfs/dbraw/zinc/39/43/82/209394382.db2.gz GEYQWAARPQQBCY-REZTVBANSA-N -1 0 340.604 4.573 50 30 EJEARM Cc1c(Cl)c(C)c([N+](=O)[O-])c([O-])c1/C=N/c1ccc(Cl)cc1 ZINC000000050801 209390122 /nfs/dbraw/zinc/39/01/22/209390122.db2.gz GYRBGUMOISDJLM-CNHKJKLMSA-N -1 0 339.178 4.975 50 30 EJEARM O=[N+]([O-])c1cc2oc3c(c2c(/C=N/c2ccccc2)c1[O-])CCCC3 ZINC000004833638 210292597 /nfs/dbraw/zinc/29/25/97/210292597.db2.gz KCJZAOHCEQIOLL-RGVLZGJSSA-N -1 0 336.347 4.676 50 30 EJEARM Cc1ccc(/N=C/c2cc(Cl)cc([N+](=O)[O-])c2[O-])c(Cl)c1 ZINC000000219026 563262204 /nfs/dbraw/zinc/26/22/04/563262204.db2.gz IZCBBTPAKDALBH-REZTVBANSA-N -1 0 325.151 4.666 50 30 EJEARM [O-]c1c(Cl)cc(Cl)cc1/C=N/c1ccnn1-c1ccccc1 ZINC000001045286 563370123 /nfs/dbraw/zinc/37/01/23/563370123.db2.gz VINGOKLIUYNJBA-VXLYETTFSA-N -1 0 332.190 4.635 50 30 EJEARM O=C([O-])c1cccc(NC2=C(c3ccccc3)C(=O)c3ccccc32)c1 ZINC000002543561 563440237 /nfs/dbraw/zinc/44/02/37/563440237.db2.gz GJXMBHZXMBMICV-UHFFFAOYSA-N -1 0 341.366 4.562 50 30 EJEARM [O-]c1c(Cl)cc(Cl)cc1C=NN=c1[nH]c2ccccc2s1 ZINC000004491425 563503532 /nfs/dbraw/zinc/50/35/32/563503532.db2.gz IVSQYOFNPGONTE-REZTVBANSA-N -1 0 338.219 4.755 50 30 EJEARM Cc1ccc2oc(-c3cc(/N=C/c4ccccc4O)ccc3[O-])nc2c1 ZINC000003066478 563631855 /nfs/dbraw/zinc/63/18/55/563631855.db2.gz MBOCPQVOPRLSHA-WSDLNYQXSA-N -1 0 344.370 4.965 50 30 EJEARM O=C(/C=C/c1ccc(Br)cc1)c1cc(Cl)ccc1[O-] ZINC000072333041 563936071 /nfs/dbraw/zinc/93/60/71/563936071.db2.gz OOFMASRZPRVDLJ-XVNBXDOJSA-N -1 0 337.600 4.704 50 30 EJEARM O=C(/C=C\c1ccc([O-])c([N+](=O)[O-])c1)c1ccc(Cl)c(Cl)c1 ZINC000033462757 563992189 /nfs/dbraw/zinc/99/21/89/563992189.db2.gz AUFJTTAFYROLBQ-KTAJNNJTSA-N -1 0 338.146 4.503 50 30 EJEARM O=C(/C=C\c1ccc([O-])c([N+](=O)[O-])c1)c1ccc(Cl)cc1Cl ZINC000033466863 563992234 /nfs/dbraw/zinc/99/22/34/563992234.db2.gz AHBRXMCKSKIXSD-KTAJNNJTSA-N -1 0 338.146 4.503 50 30 EJEARM CC(C)c1ccc(-c2cc(-c3ccccc3O)[n-]c(=O)c2C#N)cc1 ZINC000044604845 564027037 /nfs/dbraw/zinc/02/70/37/564027037.db2.gz SUGKWPIGJRTMIZ-UHFFFAOYSA-N -1 0 330.387 4.822 50 30 EJEARM N#Cc1c(=O)[n-]c(-c2ccccc2Cl)cc1-c1ccc(Cl)cc1 ZINC000001403375 564065074 /nfs/dbraw/zinc/06/50/74/564065074.db2.gz JBMKOQRAPTUCOW-UHFFFAOYSA-N -1 0 341.197 4.887 50 30 EJEARM Cc1cc([N+](=O)[O-])ccc1/N=C/c1cc(Cl)cc(Cl)c1[O-] ZINC000004119250 210124450 /nfs/dbraw/zinc/12/44/50/210124450.db2.gz WYSDZTNSQRTYIC-REZTVBANSA-N -1 0 325.151 4.666 50 30 EJEARM [O-]c1c(Cl)cc(Cl)cc1/C=N/c1nc2c(s1)CCCC2 ZINC000100460303 206242726 /nfs/dbraw/zinc/24/27/26/206242726.db2.gz JMJQKTMGJVWIEV-REZTVBANSA-N -1 0 327.236 4.785 50 30 EJEARM Cc1ccc(C([O-])=C(C#N)c2nc(-c3ccc(C#N)cc3)cs2)s1 ZINC000066545017 258011171 /nfs/dbraw/zinc/01/11/71/258011171.db2.gz JMDFETCHIKUWCX-CQSZACIVSA-N -1 0 349.440 4.542 50 30 EJEARM C=CCN(Cc1cccs1)C(=O)c1cc(Cl)c([O-])c(Cl)c1 ZINC000040068112 518789651 /nfs/dbraw/zinc/78/96/51/518789651.db2.gz XRZBTXMLPZZUGU-UHFFFAOYSA-N -1 0 342.247 4.589 50 30 EJEARM O=C([O-])c1ccc(Cl)c(-c2ccc(C=NNc3ccccc3)o2)c1 ZINC000252625689 564123262 /nfs/dbraw/zinc/12/32/62/564123262.db2.gz QPFDEHBWTCQZQT-UHFFFAOYSA-N -1 0 340.766 4.744 50 30 EJEARM CCCCCCCC1CCC(C(=O)N[C@@H](CC(C)C)C(=O)[O-])CC1 ZINC000670417817 564151036 /nfs/dbraw/zinc/15/10/36/564151036.db2.gz KYWPXYYXKDTKTM-ABHNRTSZSA-N -1 0 339.520 4.769 50 30 EJEARM Cc1cc(C(=O)[O-])ccc1/N=C/c1ccc(N2CCCC2)c(C)c1C ZINC000098086522 219080805 /nfs/dbraw/zinc/08/08/05/219080805.db2.gz MRDKZXOQAMKJHU-LPYMAVHISA-N -1 0 336.435 4.661 50 30 EJEARM Cc1cccc(O)c1/N=C/c1cc(Br)cc(Cl)c1[O-] ZINC000000061815 209396153 /nfs/dbraw/zinc/39/61/53/209396153.db2.gz XJWAFJUWTDDRAD-REZTVBANSA-N -1 0 340.604 4.573 50 30 EJEARM C=C(C)COc1ccc2oc(-c3ccc(OC)cc3)c(C(=O)[O-])c2c1 ZINC000011865220 211260807 /nfs/dbraw/zinc/26/08/07/211260807.db2.gz NFRYXVYAAVKFMB-UHFFFAOYSA-N -1 0 338.359 4.762 50 30 biogenic EJEARM CC1(C)CC(=O)C(Sc2ccc(Br)cc2)=C([O-])C1 ZINC000000084734 563219788 /nfs/dbraw/zinc/21/97/88/563219788.db2.gz RDHYEJFFAJGIHF-UHFFFAOYSA-N -1 0 327.243 4.700 50 30 EJEARM CCCCCCCc1c(C)[n-]n(C(=O)c2ccc(Cl)cc2)c1=O ZINC000095719305 563977658 /nfs/dbraw/zinc/97/76/58/563977658.db2.gz RJPIJOHWFZGRER-MRXNPFEDSA-N -1 0 334.847 4.675 50 30 EJEARM N#Cc1cnc([N-]c2nc3ccccc3o2)nc1-c1ccc(Cl)cc1 ZINC000000544602 564022635 /nfs/dbraw/zinc/02/26/35/564022635.db2.gz HKFUXLXTINMQIK-UHFFFAOYSA-N -1 0 347.765 4.553 50 30 EJEARM CCSc1cc(-c2cc(-c3cccs3)[n-]c(=O)c2C#N)c(C)o1 ZINC000001421378 564066651 /nfs/dbraw/zinc/06/66/51/564066651.db2.gz CECCLQJZURDEHP-UHFFFAOYSA-N -1 0 342.445 4.656 50 30 EJEARM C=CCn1c(=O)c2c(-c3ccccc3Cl)csc2[n-]c1=S ZINC000000180432 564074507 /nfs/dbraw/zinc/07/45/07/564074507.db2.gz XTCDCDFBDIWCDJ-UHFFFAOYSA-N -1 0 334.853 4.627 50 30 EJEARM C(=N\c1nc2ccccc2[nH]1)\c1nc(-c2ccco2)c(-c2ccco2)[nH]1 ZINC000004552190 564076024 /nfs/dbraw/zinc/07/60/24/564076024.db2.gz FWGJLXLNPFWZNS-JAIQZWGSSA-N -1 0 343.346 4.557 50 30 EJEARM Cc1ccc(-c2n[n-]c(=S)n2N=Cc2cccc3ccccc23)cc1 ZINC000002212352 564122890 /nfs/dbraw/zinc/12/28/90/564122890.db2.gz RWWQOJRWGIGIIM-FYJGNVAPSA-N -1 0 344.443 4.952 50 30 EJEARM [O-]c1c(Cl)cc(Cl)cc1C=NNc1cccc2cccnc21 ZINC000252626995 564123365 /nfs/dbraw/zinc/12/33/65/564123365.db2.gz RJTGUNMALLHXFL-UHFFFAOYSA-N -1 0 332.190 4.693 50 30 EJEARM N#Cc1c(=O)[n-]c(-c2ccc(C(F)(F)F)cc2)cc1C(F)(F)Cl ZINC000004002946 564159976 /nfs/dbraw/zinc/15/99/76/564159976.db2.gz CVYDXTHTJNBDJO-UHFFFAOYSA-N -1 0 348.658 4.633 50 30 EJEARM CCCCCCCCCCc1c(C)[n-]n(-c2nc(C)cc(C)n2)c1=O ZINC000097941872 219062212 /nfs/dbraw/zinc/06/22/12/219062212.db2.gz RGBJINJGKJKLNA-UHFFFAOYSA-N -1 0 344.503 4.564 50 30 EJEARM S=c1[n-]nc(-c2ccco2)n1N=Cc1ccc(-c2ccccc2)cc1 ZINC000009329947 211070098 /nfs/dbraw/zinc/07/00/98/211070098.db2.gz XWLWFGPRTNIOLL-DEDYPNTBSA-N -1 0 346.415 4.750 50 30 EJEARM C=CCOc1ccccc1[C@@H]1Nc2ccc(C(=O)[O-])cc2[C@H]2C=CC[C@@H]21 ZINC000004959433 210340846 /nfs/dbraw/zinc/34/08/46/210340846.db2.gz WCIRIGFPEWGCHY-CKJXQJPGSA-N -1 0 347.414 4.776 50 30 EJEARM CCCOc1ccc(C=Nn2c(=S)[n-]nc2C2CCCCC2)cc1 ZINC000005738376 520323327 /nfs/dbraw/zinc/32/33/27/520323327.db2.gz BXMXPYVWPKHONE-CPNJWEJPSA-N -1 0 344.484 4.659 50 30 EJEARM O=C([O-])c1cccc(N=NC(Cc2ccccc2)Cc2ccccc2)c1 ZINC000004926044 526392078 /nfs/dbraw/zinc/39/20/78/526392078.db2.gz DRQIBXFMKVFASC-UHFFFAOYSA-N -1 0 344.414 4.638 50 30 EJEARM Cc1ccc([N+](=O)[O-])cc1/N=C/c1cc(Cl)cc(Cl)c1[O-] ZINC000000587544 563351742 /nfs/dbraw/zinc/35/17/42/563351742.db2.gz ZYQVEESREGPKQQ-REZTVBANSA-N -1 0 325.151 4.666 50 30 EJEARM FC(F)(F)c1ccc(C=Nn2c(=S)[n-]nc2-c2ccccc2)cc1 ZINC000001254387 563381694 /nfs/dbraw/zinc/38/16/94/563381694.db2.gz UAQXKCYELPNUHJ-KEBDBYFISA-N -1 0 348.353 4.509 50 30 EJEARM S=c1[n-]nc(-c2ccccc2)n1N=Cc1cccc2ccccc12 ZINC000001261489 563381932 /nfs/dbraw/zinc/38/19/32/563381932.db2.gz DQCVZIVQRVKNNW-DEDYPNTBSA-N -1 0 330.416 4.643 50 30 EJEARM S=c1[n-]nc(-c2ccccc2)n1N=Cc1ccc2ccccc2c1 ZINC000006557719 563572424 /nfs/dbraw/zinc/57/24/24/563572424.db2.gz ULGJCZMSOWMYED-DEDYPNTBSA-N -1 0 330.416 4.643 50 30 EJEARM [O-]c1c(Cl)cc(Br)cc1/C=N/c1ccc(F)cc1 ZINC000000226604 563988978 /nfs/dbraw/zinc/98/89/78/563988978.db2.gz FITWLNZQKMBRAD-REZTVBANSA-N -1 0 328.568 4.698 50 30 EJEARM Cc1ccc(C)c(/N=C/c2c(C)c(Cl)c(C)c([N+](=O)[O-])c2[O-])c1 ZINC000000226697 563988942 /nfs/dbraw/zinc/98/89/42/563988942.db2.gz VBRYUBRMRXPWIP-UFWORHAWSA-N -1 0 332.787 4.938 50 30 EJEARM O=C(/C=C/c1cc2ccccc2o1)c1cc(Br)ccc1[O-] ZINC000004862991 563992138 /nfs/dbraw/zinc/99/21/38/563992138.db2.gz PDAXBDUDVCNQTP-SOFGYWHQSA-N -1 0 343.176 4.797 50 30 EJEARM CC(C)(C)c1ccc(-c2cc(-c3cccs3)[n-]c(=O)c2C#N)cc1 ZINC000005917352 564056969 /nfs/dbraw/zinc/05/69/69/564056969.db2.gz VWDHKCPKDRNTPG-UHFFFAOYSA-N -1 0 334.444 4.940 50 30 EJEARM CC(C)c1ccc(C=Nn2c(=S)[n-]nc2-c2ccccc2F)cc1 ZINC000005690140 564093301 /nfs/dbraw/zinc/09/33/01/564093301.db2.gz MALMYLVUDXYISK-RGVLZGJSSA-N -1 0 340.427 4.752 50 30 EJEARM Cc1ccc(N=Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])c(Cl)c1 ZINC000252613171 564121972 /nfs/dbraw/zinc/12/19/72/564121972.db2.gz IZCBBTPAKDALBH-UHFFFAOYSA-N -1 0 325.151 4.666 50 30 EJEARM