smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1/N=C/c1cccc([N+](=O)[O-])c1O ZINC000000808987 559280949 /nfs/dbraw/zinc/28/09/49/559280949.db2.gz BUPJWOOHQPTHCD-FOKLQQMPSA-N 0 2 407.813 5.821 40 30 HKEBLN CC(/C=C/[C@]1(C)[C@@H](C)C=CC(=O)[C@H]1C)=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O ZINC000000835744 560178793 /nfs/dbraw/zinc/17/87/93/560178793.db2.gz ZLAQYJKDQSZARB-OLWBNLDESA-N 0 2 402.918 5.335 40 30 biogenic,in-vitro HKEBLN COc1ccc(Br)c2c1-c1nc(/N=C/c3ccc(C)s3)sc1C2 ZINC000001095260 523487558 /nfs/dbraw/zinc/48/75/58/523487558.db2.gz IAUNLELUTWBIRJ-UFWORHAWSA-N 0 2 405.342 5.606 40 30 HKEBLN Cc1cc2nc(-c3cc(/N=C/c4cccc([N+](=O)[O-])c4O)ccc3O)oc2c(C)c1 ZINC000003032261 568844929 /nfs/dbraw/zinc/84/49/29/568844929.db2.gz BIZFDLKQSRECEO-FOKLQQMPSA-N 0 2 403.394 5.182 40 30 HKEBLN CCc1ccc2oc(-c3cc(/N=C/c4cccc(Cl)c4Cl)ccc3O)nc2c1 ZINC000003032366 568844965 /nfs/dbraw/zinc/84/49/65/568844965.db2.gz OPRSNYXVZYQWHS-BRJLIKDPSA-N 0 2 411.288 6.820 40 30 HKEBLN CCc1ccc2oc(-c3cc(/N=C/c4ccc(Cl)c([N+](=O)[O-])c4)ccc3O)nc2c1 ZINC000003032374 568844985 /nfs/dbraw/zinc/84/49/85/568844985.db2.gz LWAIQAVVGALXJM-WYMPLXKRSA-N 0 2 421.840 6.075 40 30 HKEBLN CC(C)(C)c1ccc(-c2nc3cc(/N=C/c4cc([N+](=O)[O-])ccc4O)ccc3o2)cc1 ZINC000003066520 568853456 /nfs/dbraw/zinc/85/34/56/568853456.db2.gz VITFZHOVFVUZOO-AFUMVMLFSA-N 0 2 415.449 6.157 40 30 HKEBLN Cc1[nH]n(-c2ccccc2)c(=O)c1C(=Nc1ccc(Br)cc1)C(F)(F)F ZINC000003068050 568853474 /nfs/dbraw/zinc/85/34/74/568853474.db2.gz GLBCLJHUKUEZPZ-KQWNVCNZSA-N 0 2 424.220 5.332 40 30 HKEBLN Cc1c(Cl)c(C)c([N+](=O)[O-])c(O)c1/C=N/c1ccc(-c2nc3ncccc3o2)cc1 ZINC000003114352 568856313 /nfs/dbraw/zinc/85/63/13/568856313.db2.gz CMUYFEVOJNPOIS-YSURURNPSA-N 0 2 422.828 5.524 40 30 HKEBLN Cc1c(Cl)c(C)c([N+](=O)[O-])c(O)c1/C=N/c1ccc(-c2nc3ccccc3o2)cc1 ZINC000003115460 569236670 /nfs/dbraw/zinc/23/66/70/569236670.db2.gz QSNDCKHVSDUDTC-BHGWPJFGSA-N 0 2 421.840 6.129 40 30 HKEBLN Cc1ccc2nc(-c3cc(/N=C/c4cccc(Br)c4)ccc3O)oc2c1 ZINC000003140215 560725435 /nfs/dbraw/zinc/72/54/35/560725435.db2.gz LEUBPJGTHXBVGQ-FSJBWODESA-N 0 2 407.267 6.022 40 30 HKEBLN COc1ccc(-c2nc3cc(/N=C/c4cc(C)cc([N+](=O)[O-])c4O)ccc3o2)cc1 ZINC000003162660 568858776 /nfs/dbraw/zinc/85/87/76/568858776.db2.gz YCKUZSPYIRSSNU-FSJBWODESA-N 0 2 403.394 5.176 40 30 HKEBLN Cc1ccc2oc(-c3cc(/N=C/c4cc(C)cc([N+](=O)[O-])c4O)ccc3Cl)nc2c1 ZINC000003162663 568858763 /nfs/dbraw/zinc/85/87/63/568858763.db2.gz RTFRKCFARCREPL-BHGWPJFGSA-N 0 2 421.840 6.129 40 30 HKEBLN Cc1cc(/C=N/c2ccc(Cl)c(-c3nc4ccccc4o3)c2)c(O)c([N+](=O)[O-])c1 ZINC000003162673 568858780 /nfs/dbraw/zinc/85/87/80/568858780.db2.gz UZNFXJCIVMGBPO-FOKLQQMPSA-N 0 2 407.813 5.821 40 30 HKEBLN Cc1cc(/C=N/c2ccc(-c3nc4cc(Cl)ccc4o3)cc2)c(O)c([N+](=O)[O-])c1 ZINC000003162675 568858832 /nfs/dbraw/zinc/85/88/32/568858832.db2.gz JBWMKAUNBYPEQD-FOKLQQMPSA-N 0 2 407.813 5.821 40 30 HKEBLN Cc1cc(/C=N/c2cccc(-c3nc4cc(Cl)ccc4o3)c2)c(O)c([N+](=O)[O-])c1 ZINC000003162804 568858815 /nfs/dbraw/zinc/85/88/15/568858815.db2.gz WUTWTAKDMOJUDJ-FOKLQQMPSA-N 0 2 407.813 5.821 40 30 HKEBLN CC(/C=C/[C@@]1(C)[C@H](C)C=CC(=O)[C@@H]1C)=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O ZINC000003945396 291283398 /nfs/dbraw/zinc/28/33/98/291283398.db2.gz ZLAQYJKDQSZARB-FLDGXQSCSA-N 0 2 402.918 5.335 40 30 biogenic,in-vitro HKEBLN CC1=NN(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)C1=NNc1cc(C)ccc1C ZINC000004179804 568949278 /nfs/dbraw/zinc/94/92/78/568949278.db2.gz MCNPJRXRYVFMDS-PLRJNAJWSA-N 0 2 423.929 5.271 40 30 HKEBLN CCc1ccc2oc(-c3cc(/N=C/c4cccc([N+](=O)[O-])c4O)ccc3O)nc2c1 ZINC000004756492 560608620 /nfs/dbraw/zinc/60/86/20/560608620.db2.gz ZVVQAFQECJXCIZ-FSJBWODESA-N 0 2 403.394 5.127 40 30 HKEBLN Cc1cc(/N=C/c2cccc([N+](=O)[O-])c2O)ccc1-c1cc2ccccc2oc1=O ZINC000005541257 557660273 /nfs/dbraw/zinc/66/02/73/557660273.db2.gz SCKGEQDHIQFYIG-ZMOGYAJESA-N 0 2 400.390 5.133 40 30 HKEBLN CCN1C(=O)C(=CNc2ccccc2)S/C1=N/Nc1nc(-c2ccccc2)cs1 ZINC000005734059 557671558 /nfs/dbraw/zinc/67/15/58/557671558.db2.gz ANVVUUZZMXFCGG-HRRHUGIKSA-N 0 2 421.551 5.042 40 30 HKEBLN CC(C)C(=O)Nc1cccc(/N=C/c2cc(Cc3ccccc3)cc([N+](=O)[O-])c2O)c1 ZINC000005841400 557677103 /nfs/dbraw/zinc/67/71/03/557677103.db2.gz FDENOQNWHXAPQW-MFKUBSTISA-N 0 2 417.465 5.236 40 30 HKEBLN Cc1cc(/N=C/c2cccc([N+](=O)[O-])c2O)ccc1NC(=O)c1cc2ccccc2o1 ZINC000005960460 557682829 /nfs/dbraw/zinc/68/28/29/557682829.db2.gz JWULVASJXBSBPW-ZMOGYAJESA-N 0 2 415.405 5.358 40 30 HKEBLN CC[C@@H](C)c1ccc2oc(-c3ccc(/N=C/c4cc([N+](=O)[O-])ccc4O)cc3)nc2c1 ZINC000006440195 560742246 /nfs/dbraw/zinc/74/22/46/560742246.db2.gz SHOWLYPGVRWFPY-PVLQNKMRSA-N 0 2 415.449 6.373 40 30 HKEBLN CC[C@H](C)c1ccc2oc(-c3ccc(/N=C/c4cc([N+](=O)[O-])ccc4O)cc3)nc2c1 ZINC000006449719 560742276 /nfs/dbraw/zinc/74/22/76/560742276.db2.gz SHOWLYPGVRWFPY-CAUYNWHBSA-N 0 2 415.449 6.373 40 30 HKEBLN O=[N+]([O-])c1cccc(/C=N/c2ccc(Cl)c(-c3nc4ccccc4s3)c2)c1O ZINC000006476826 557704382 /nfs/dbraw/zinc/70/43/82/557704382.db2.gz IUNNJRAHDSIGAT-SSDVNMTOSA-N 0 2 409.854 5.981 40 30 HKEBLN Cc1cc(Br)c(NC(=S)SCc2ccc(Cl)cc2)cc1C ZINC000006484352 557704672 /nfs/dbraw/zinc/70/46/72/557704672.db2.gz OWMAQXMUOLXBRL-UHFFFAOYSA-N 0 2 400.794 6.570 40 30 HKEBLN Cc1cc(/C=N/c2ccc(NC(=O)c3cccc(Cl)c3)cc2)c(O)c([N+](=O)[O-])c1 ZINC000006500596 569361874 /nfs/dbraw/zinc/36/18/74/569361874.db2.gz KKDAPQZFSKJAMC-FSJBWODESA-N 0 2 409.829 5.265 40 30 HKEBLN Cc1cc(/C=N/c2ccc3oc(-c4ccc(C)c(C)c4)nc3c2)c(O)c([N+](=O)[O-])c1 ZINC000006503794 569361932 /nfs/dbraw/zinc/36/19/32/569361932.db2.gz WVXOYHUCMVEBPY-WYMPLXKRSA-N 0 2 401.422 5.784 40 30 HKEBLN S=C(Nc1ccc(Br)cc1)SCc1ccc(Cl)c(Cl)c1 ZINC000006512114 557706201 /nfs/dbraw/zinc/70/62/01/557706201.db2.gz AOZXIXDHVSKSCI-UHFFFAOYSA-N 0 2 407.185 6.607 40 30 HKEBLN Cc1cc(/C=N/c2cccc(-c3cc4ccccc4oc3=O)c2)c(O)c([N+](=O)[O-])c1 ZINC000006527720 557706402 /nfs/dbraw/zinc/70/64/02/557706402.db2.gz QSMFQGQNFNMFMP-ZMOGYAJESA-N 0 2 400.390 5.133 40 30 HKEBLN CC[C@@H](C)c1ccc2oc(-c3cccc(/N=C/c4cc([N+](=O)[O-])ccc4O)c3)nc2c1 ZINC000006554903 569361895 /nfs/dbraw/zinc/36/18/95/569361895.db2.gz CTPLRAMBEOQGIC-PVLQNKMRSA-N 0 2 415.449 6.373 40 30 HKEBLN CC[C@@H](C)c1ccc2oc(-c3cccc(/N=C/c4cccc([N+](=O)[O-])c4O)c3)nc2c1 ZINC000006554904 569361857 /nfs/dbraw/zinc/36/18/57/569361857.db2.gz XLCYDEVTCOAUMV-PVLQNKMRSA-N 0 2 415.449 6.373 40 30 HKEBLN CC[C@H](C)c1ccc2oc(-c3cccc(/N=C/c4cc([N+](=O)[O-])ccc4O)c3)nc2c1 ZINC000006555321 569362110 /nfs/dbraw/zinc/36/21/10/569362110.db2.gz CTPLRAMBEOQGIC-CAUYNWHBSA-N 0 2 415.449 6.373 40 30 HKEBLN CC[C@H](C)c1ccc2oc(-c3cccc(/N=C/c4cccc([N+](=O)[O-])c4O)c3)nc2c1 ZINC000006555322 569362078 /nfs/dbraw/zinc/36/20/78/569362078.db2.gz XLCYDEVTCOAUMV-CAUYNWHBSA-N 0 2 415.449 6.373 40 30 HKEBLN O=[N+]([O-])c1cc(Cc2ccccc2)cc(/C=N/c2ccccc2N2CCCC2)c1O ZINC000006615990 557710470 /nfs/dbraw/zinc/71/04/70/557710470.db2.gz NYPNXJWIOSLDOX-KOEQRZSOSA-N 0 2 401.466 5.242 40 30 HKEBLN CC[C@@H](C)c1ccc2oc(-c3ccc(/N=C/c4cccc([N+](=O)[O-])c4O)cc3)nc2c1 ZINC000008196562 557775120 /nfs/dbraw/zinc/77/51/20/557775120.db2.gz BYZGKOBNDWWMOC-PVLQNKMRSA-N 0 2 415.449 6.373 40 30 HKEBLN CC[C@H](C)c1ccc2oc(-c3ccc(/N=C/c4cccc([N+](=O)[O-])c4O)cc3)nc2c1 ZINC000008198124 557775368 /nfs/dbraw/zinc/77/53/68/557775368.db2.gz BYZGKOBNDWWMOC-CAUYNWHBSA-N 0 2 415.449 6.373 40 30 HKEBLN C=CCOc1c(Cl)cc(C[C@H]2C(=O)N(c3ccc(Cl)cc3)N=C2C)cc1OC ZINC000008306593 568497231 /nfs/dbraw/zinc/49/72/31/568497231.db2.gz KAENCRJCWMNLPC-QGZVFWFLSA-N 0 2 419.308 5.148 40 30 HKEBLN Oc1c(Cl)cc(Cl)cc1C=Nc1cc(-c2ccc(Br)cc2)[nH]n1 ZINC000009925876 526324446 /nfs/dbraw/zinc/32/44/46/526324446.db2.gz UKBAFYYDZVKKQG-DNTJNYDQSA-N 0 2 411.086 5.602 40 30 HKEBLN CC(/C=C/[C@]1(C)[C@H](C)C=CC(=O)[C@@H]1C)=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O ZINC000013373374 560215332 /nfs/dbraw/zinc/21/53/32/560215332.db2.gz ZLAQYJKDQSZARB-DLCMNRSOSA-N 0 2 402.918 5.335 40 30 biogenic,in-vitro HKEBLN CC(/C=C/[C@@]1(C)[C@@H](C)C(=O)C=C[C@@H]1C)=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O ZINC000013373375 560215324 /nfs/dbraw/zinc/21/53/24/560215324.db2.gz ZLAQYJKDQSZARB-PUOCTXPVSA-N 0 2 402.918 5.335 40 30 biogenic,in-vitro HKEBLN CC(/C=C/[C@]1(C)[C@@H](C)C(=O)C=C[C@@H]1C)=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O ZINC000013373376 560806062 /nfs/dbraw/zinc/80/60/62/560806062.db2.gz ZLAQYJKDQSZARB-FGSUCJDLSA-N 0 2 402.918 5.335 40 30 biogenic,in-vitro HKEBLN Cc1ccc2oc(-c3cc(/N=C/c4cc(Br)ccc4O)ccc3O)nc2c1 ZINC000013476650 560810994 /nfs/dbraw/zinc/81/09/94/560810994.db2.gz ONUPZLOEMLFQPW-FOKLQQMPSA-N 0 2 423.266 5.728 40 30 HKEBLN Cc1cc2nc(-c3cc(/N=C\c4cccc([N+](=O)[O-])c4O)ccc3O)oc2cc1C ZINC000014920102 558679358 /nfs/dbraw/zinc/67/93/58/558679358.db2.gz SYJQMDFRFMFLEG-KSEXSDGBSA-N 0 2 403.394 5.182 40 30 HKEBLN Cc1ccc(O)c(/C(CSc2nc(-c3ccccc3)c(-c3ccccc3)o2)=N/O)c1 ZINC000016284617 558783734 /nfs/dbraw/zinc/78/37/34/558783734.db2.gz JPSRVTMNOYPXIS-LHLOQNFPSA-N 0 2 416.502 5.993 40 30 HKEBLN O=C1c2ccccc2S/C1=C/c1cc(Br)c(O)c(Br)c1 ZINC000016524240 560860967 /nfs/dbraw/zinc/86/09/67/560860967.db2.gz WPZUSUPVESNIOU-NTUHNPAUSA-N 0 2 412.102 5.247 40 30 HKEBLN CC[C@@H](C)c1ccc2oc(-c3ccc(/N=C\c4cccc([N+](=O)[O-])c4O)cc3)nc2c1 ZINC000016610636 558796729 /nfs/dbraw/zinc/79/67/29/558796729.db2.gz BYZGKOBNDWWMOC-MLGZCZAZSA-N 0 2 415.449 6.373 40 30 HKEBLN CC[C@H](C)c1ccc2oc(-c3ccc(/N=C\c4cccc([N+](=O)[O-])c4O)cc3)nc2c1 ZINC000016610639 558796754 /nfs/dbraw/zinc/79/67/54/558796754.db2.gz BYZGKOBNDWWMOC-XFRWHIHTSA-N 0 2 415.449 6.373 40 30 HKEBLN CCN1C(=O)C(=CNc2ccccc2)S/C1=N/Nc1nc(-c2ccccc2)cs1 ZINC000017222763 558825995 /nfs/dbraw/zinc/82/59/95/558825995.db2.gz ANVVUUZZMXFCGG-OQJKFJKISA-N 0 2 421.551 5.042 40 30 HKEBLN COc1ccc(/N=C\c2c3oc4cc(Cl)c(O)c(Cl)c4c3ccc2O)cc1 ZINC000017949075 558828929 /nfs/dbraw/zinc/82/89/29/558828929.db2.gz UWXKHLVNEQUSFY-AQHIEDMUSA-N 0 2 402.233 6.063 40 30 HKEBLN CCCOC(=O)c1ccc(/N=C/c2cc(Cc3ccccc3)cc([N+](=O)[O-])c2O)cc1 ZINC000019596792 558946409 /nfs/dbraw/zinc/94/64/09/558946409.db2.gz NPRCZSHOVIQOPA-PCLIKHOPSA-N 0 2 418.449 5.209 40 30 HKEBLN CCc1nnc(C2=C(O)C(=Cc3ccc(OCc4ccccc4)cc3)SC2=N)s1 ZINC000033653010 569362382 /nfs/dbraw/zinc/36/23/82/569362382.db2.gz XHZRZHVYRRWKPM-NCNVOFJUSA-N 0 2 421.547 5.097 40 30 HKEBLN N=C1SC(=Cc2ccc(-c3ccc(Cl)cc3Cl)o2)C(O)=C1c1nccs1 ZINC000033794959 569362442 /nfs/dbraw/zinc/36/24/42/569362442.db2.gz WWWQESBXVBDMTD-ZJVAWHCLSA-N 0 2 421.330 6.128 40 30 HKEBLN N=C1SC(=Cc2ccc(-c3cc(Cl)ccc3Cl)o2)C(O)=C1c1nccs1 ZINC000033795185 569362445 /nfs/dbraw/zinc/36/24/45/569362445.db2.gz DOGLRTJDNHGRPZ-ZJVAWHCLSA-N 0 2 421.330 6.128 40 30 HKEBLN Cc1ccc2oc(-c3cc(/N=C\c4cc([N+](=O)[O-])cc(C)c4O)ccc3O)nc2c1 ZINC000035183095 524085598 /nfs/dbraw/zinc/08/55/98/524085598.db2.gz JVAHNSZGGMUUGU-KSEXSDGBSA-N 0 2 403.394 5.182 40 30 HKEBLN N=C1SC(=Cc2ccc(-c3cccc(Cl)c3Cl)o2)C(O)=C1c1nccs1 ZINC000035362266 569362614 /nfs/dbraw/zinc/36/26/14/569362614.db2.gz YNMNKRNIFZMLLF-XWMDNHSHSA-N 0 2 421.330 6.128 40 30 HKEBLN O=[N+]([O-])c1cc(Cc2ccccc2Cl)cc(/C=N/C23CC4CC(CC(C4)C2)C3)c1O ZINC000036007216 557825429 /nfs/dbraw/zinc/82/54/29/557825429.db2.gz KEVMWVHEOBAJAD-VULFUBBASA-N 0 2 424.928 5.932 40 30 HKEBLN O=[N+]([O-])c1cc(CN=Nc2nc(-c3ccccc3)c(-c3ccccc3)s2)ccc1O ZINC000036352105 527326416 /nfs/dbraw/zinc/32/64/16/527326416.db2.gz UYXLJOSMVJQVRL-OEAKJJBVSA-N 0 2 416.462 5.537 40 30 HKEBLN Cc1cc(Cl)c(O)c(/C=N/c2c(Br)cc(O)cc2Br)c1 ZINC000038162487 568486044 /nfs/dbraw/zinc/48/60/44/568486044.db2.gz DYSBJUQCZADAAN-NGYBGAFCSA-N 0 2 419.500 5.335 40 30 HKEBLN CC[C@@H](C)c1ccccc1/N=C/c1cc(Cc2ccccc2Cl)cc([N+](=O)[O-])c1O ZINC000038179988 569362655 /nfs/dbraw/zinc/36/26/55/569362655.db2.gz RGHUGRSNQRHHSF-KSXCTLEASA-N 0 2 422.912 6.809 40 30 HKEBLN CC[C@H](C)c1ccccc1/N=C/c1cc(Cc2ccccc2Cl)cc([N+](=O)[O-])c1O ZINC000038179989 569362632 /nfs/dbraw/zinc/36/26/32/569362632.db2.gz RGHUGRSNQRHHSF-WBILBPDKSA-N 0 2 422.912 6.809 40 30 HKEBLN O=[N+]([O-])c1ccc(O)c(/C=N/c2cc(C(F)(F)F)ccc2OCc2ccccc2)c1 ZINC000059459253 568704370 /nfs/dbraw/zinc/70/43/70/568704370.db2.gz FZQILHIOIUCKCV-BRJLIKDPSA-N 0 2 416.355 5.649 40 30 HKEBLN O=[N+]([O-])c1cccc(/C=N/c2cc(C(F)(F)F)ccc2OCc2ccccc2)c1O ZINC000059459254 568704376 /nfs/dbraw/zinc/70/43/76/568704376.db2.gz KNWBSYZYJLWTIL-BRJLIKDPSA-N 0 2 416.355 5.649 40 30 HKEBLN O=C1/C(=C/c2ccc(O)c([N+](=O)[O-])c2)S/C(=N\c2ccccc2)N1c1ccccc1 ZINC000059503519 568708622 /nfs/dbraw/zinc/70/86/22/568708622.db2.gz HEJXLTDZUIGYRJ-DJOYVXLESA-N 0 2 417.446 5.109 40 30 HKEBLN O=[N+]([O-])c1cc(Cc2ccccc2)cc(/C=N/c2ccccc2N2CCCCC2)c1O ZINC000066339468 558983704 /nfs/dbraw/zinc/98/37/04/558983704.db2.gz SLMNBKSSSDTZDT-NLRVBDNBSA-N 0 2 415.493 5.632 40 30 HKEBLN O=[N+]([O-])c1cccc(/C=N\c2ccc3oc(-c4cccc5ccccc54)nc3c2)c1O ZINC000096372348 559110031 /nfs/dbraw/zinc/11/00/31/559110031.db2.gz MEVAUSCTPJDTJQ-QFEZKATASA-N 0 2 409.401 6.012 40 30 HKEBLN CCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000100071639 559123014 /nfs/dbraw/zinc/12/30/14/559123014.db2.gz FGJOQQQRZNFKBP-QFIPXVFZSA-N 0 2 421.626 5.783 40 30 HKEBLN CCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000100071639 559123016 /nfs/dbraw/zinc/12/30/16/559123016.db2.gz FGJOQQQRZNFKBP-QFIPXVFZSA-N 0 2 421.626 5.783 40 30 HKEBLN COc1ccc(/N=C/c2c3oc4cc(Cl)c(O)c(Cl)c4c3ccc2O)cc1 ZINC000100368263 559134562 /nfs/dbraw/zinc/13/45/62/559134562.db2.gz UWXKHLVNEQUSFY-NUGSKGIGSA-N 0 2 402.233 6.063 40 30 HKEBLN C/C(=N\c1cccc2cccc(N)c21)c1c(O)c2ccccc2n(-c2ccccc2)c1=O ZINC000100370395 559134581 /nfs/dbraw/zinc/13/45/81/559134581.db2.gz YCXCWUSFDCPDAS-STBIYBPSSA-N 0 2 419.484 5.572 40 30 HKEBLN C/C(=N\c1ccc2ccccc2c1)c1c(O)c2ccccc2n(-c2ccccc2)c1=O ZINC000100370399 559134633 /nfs/dbraw/zinc/13/46/33/559134633.db2.gz VKQDCELWWOWNCE-MTDXEUNCSA-N 0 2 404.469 5.990 40 30 HKEBLN CCOc1cccc(/C=N/c2ccc(O)c(-c3nc4cc(CC)ccc4o3)c2)c1O ZINC000100502842 560725323 /nfs/dbraw/zinc/72/53/23/560725323.db2.gz ZNFOMXRAJLRNIF-AFUMVMLFSA-N 0 2 402.450 5.618 40 30 HKEBLN CCCCCCCCCCCCCCCCCC(=O)N[C@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000100559669 560725258 /nfs/dbraw/zinc/72/52/58/560725258.db2.gz FGJOQQQRZNFKBP-JOCHJYFZSA-N 0 2 421.626 5.783 40 30 HKEBLN CCCCCCCCCCCCCCCCCC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000100559669 560725259 /nfs/dbraw/zinc/72/52/59/560725259.db2.gz FGJOQQQRZNFKBP-JOCHJYFZSA-N 0 2 421.626 5.783 40 30 HKEBLN C/C(=N\c1cccc2ccccc21)c1c(O)c2ccccc2n(-c2ccccc2)c1=O ZINC000100643586 559137256 /nfs/dbraw/zinc/13/72/56/559137256.db2.gz NBWGGWRHMOMTBL-MTDXEUNCSA-N 0 2 404.469 5.990 40 30 HKEBLN CCc1ccc2oc(-c3cc(/N=C/c4cc(Cl)cc(OC)c4O)ccc3O)nc2c1 ZINC000100929925 559141897 /nfs/dbraw/zinc/14/18/97/559141897.db2.gz FPWMMTMMCDBFNV-BRJLIKDPSA-N 0 2 422.868 5.881 40 30 HKEBLN CCc1ccc2oc(-c3cc(/N=C/c4cc5c(cc4Cl)OCO5)ccc3O)nc2c1 ZINC000100929932 559141923 /nfs/dbraw/zinc/14/19/23/559141923.db2.gz XACKNEHPNGSHBS-OPEKNORGSA-N 0 2 420.852 5.896 40 30 HKEBLN Cc1cc(C)c(NC(=O)CC2S/C(=N/c3ccc(C(C)C)cc3)N(C)C2=O)c(C)c1 ZINC000101650595 569015173 /nfs/dbraw/zinc/01/51/73/569015173.db2.gz XEHYYJGMMUAIAJ-NZXNHFJFSA-N 0 2 423.582 5.325 40 30 HKEBLN Cc1cc(C)c(NC(=O)CC2S/C(=N/c3ccc(C(C)C)cc3)N(C)C2=O)c(C)c1 ZINC000101650597 569015197 /nfs/dbraw/zinc/01/51/97/569015197.db2.gz XEHYYJGMMUAIAJ-VQERKYHCSA-N 0 2 423.582 5.325 40 30 HKEBLN Cc1cccc(C)c1NC(=O)CC1S/C(=N/c2ccc(C(C)C)cc2)N(C)C1=O ZINC000101650604 569015142 /nfs/dbraw/zinc/01/51/42/569015142.db2.gz UWOVWVRPJABDLO-FYTMPNSFSA-N 0 2 409.555 5.017 40 30 HKEBLN Cc1cccc(C)c1NC(=O)CC1S/C(=N/c2ccc(C(C)C)cc2)N(C)C1=O ZINC000101650608 569015153 /nfs/dbraw/zinc/01/51/53/569015153.db2.gz UWOVWVRPJABDLO-SMIQVMJNSA-N 0 2 409.555 5.017 40 30 HKEBLN Cc1ccc(NC(=O)CC2S/C(=N/c3ccc(C(C)C)cc3)N(C)C2=O)cc1C ZINC000101650610 525092503 /nfs/dbraw/zinc/09/25/03/525092503.db2.gz FSWMGGAWMMOQIC-XMVGPFMNSA-N 0 2 409.555 5.017 40 30 HKEBLN Cc1ccc(NC(=O)CC2S/C(=N/c3ccc(C(C)C)cc3)N(C)C2=O)cc1C ZINC000101650612 569015180 /nfs/dbraw/zinc/01/51/80/569015180.db2.gz FSWMGGAWMMOQIC-XUKXGFMLSA-N 0 2 409.555 5.017 40 30 HKEBLN Cc1ccc(C)c(NC(=O)CC2S/C(=N/c3ccc(C(C)C)cc3)N(C)C2=O)c1 ZINC000101650614 524139233 /nfs/dbraw/zinc/13/92/33/524139233.db2.gz TWLDGXKDIHSAKI-BBJJLJPOSA-N 0 2 409.555 5.017 40 30 HKEBLN Cc1ccc(C)c(NC(=O)CC2S/C(=N/c3ccc(C(C)C)cc3)N(C)C2=O)c1 ZINC000101650622 524139315 /nfs/dbraw/zinc/13/93/15/524139315.db2.gz TWLDGXKDIHSAKI-TWMRLEJJSA-N 0 2 409.555 5.017 40 30 HKEBLN Cc1ccc(NC(=O)CC2S/C(=N/c3ccc(C(C)C)cc3)N(C)C2=O)c(C)c1 ZINC000101650630 569015145 /nfs/dbraw/zinc/01/51/45/569015145.db2.gz MEABDSLCGBJLNY-BBJJLJPOSA-N 0 2 409.555 5.017 40 30 HKEBLN Cc1ccc(NC(=O)CC2S/C(=N/c3ccc(C(C)C)cc3)N(C)C2=O)c(C)c1 ZINC000101650636 569015126 /nfs/dbraw/zinc/01/51/26/569015126.db2.gz MEABDSLCGBJLNY-TWMRLEJJSA-N 0 2 409.555 5.017 40 30 HKEBLN Cc1cccc(NC(=O)CC2S/C(=N/c3ccc(C(C)C)cc3)N(C)C2=O)c1C ZINC000101650642 569015184 /nfs/dbraw/zinc/01/51/84/569015184.db2.gz OHFWKIFTJRVQJF-BBJJLJPOSA-N 0 2 409.555 5.017 40 30 HKEBLN Cc1cccc(NC(=O)CC2S/C(=N/c3ccc(C(C)C)cc3)N(C)C2=O)c1C ZINC000101650646 569015171 /nfs/dbraw/zinc/01/51/71/569015171.db2.gz OHFWKIFTJRVQJF-TWMRLEJJSA-N 0 2 409.555 5.017 40 30 HKEBLN C=CCOc1c(Cl)cc(C[C@@H]2C(=O)N(c3ccc(Cl)cc3)N=C2C)cc1OC ZINC000101651385 569015239 /nfs/dbraw/zinc/01/52/39/569015239.db2.gz KAENCRJCWMNLPC-KRWDZBQOSA-N 0 2 419.308 5.148 40 30 HKEBLN CCc1ccc2oc(-c3cc(/N=C/c4ccc(Cl)cc4Cl)ccc3O)nc2c1 ZINC000102868305 559153315 /nfs/dbraw/zinc/15/33/15/559153315.db2.gz FKCYJNFIZHYLSO-BRJLIKDPSA-N 0 2 411.288 6.820 40 30 HKEBLN CCCCCCCCCCCCSC1=C(Cl)C(=O)C(OC)=C(OC)C1=O ZINC000104181925 559158754 /nfs/dbraw/zinc/15/87/54/559158754.db2.gz XZZRDSLWZIGIPZ-UHFFFAOYSA-N 0 2 402.984 5.747 40 30 HKEBLN CCN1C(=O)C(=CNc2ccccc2)S/C1=N\Nc1nc(-c2ccccc2)cs1 ZINC000104302427 559160171 /nfs/dbraw/zinc/16/01/71/559160171.db2.gz ANVVUUZZMXFCGG-NQWGEATPSA-N 0 2 421.551 5.042 40 30 HKEBLN CCN1C(=O)C(=CNc2ccccc2)S/C1=N\Nc1nc(-c2ccccc2)cs1 ZINC000104302431 559160182 /nfs/dbraw/zinc/16/01/82/559160182.db2.gz ANVVUUZZMXFCGG-XCAKVQISSA-N 0 2 421.551 5.042 40 30 HKEBLN CCCCCCCCCCCCNC(=S)N/N=C/c1ccc(O)c(OCC)c1 ZINC000104373374 559160724 /nfs/dbraw/zinc/16/07/24/559160724.db2.gz BKYGYHRCWWFYJD-HKOYGPOVSA-N 0 2 407.624 5.510 40 30 HKEBLN CCCCCCCCCCCCNC(=S)N/N=C\c1ccc(NC(C)=O)cc1 ZINC000104373376 559160764 /nfs/dbraw/zinc/16/07/64/559160764.db2.gz LZKJIHMWNRUQNX-MOHJPFBDSA-N 0 2 404.624 5.364 40 30 HKEBLN CCCCCCCCCCCCNC(=S)N/N=C/c1ccc(NC(C)=O)cc1 ZINC000104373379 559160755 /nfs/dbraw/zinc/16/07/55/559160755.db2.gz LZKJIHMWNRUQNX-HKOYGPOVSA-N 0 2 404.624 5.364 40 30 HKEBLN CCCCCCCCCCCCNC(=S)N/N=C\c1c(O)ccc2ccccc21 ZINC000104373383 559160710 /nfs/dbraw/zinc/16/07/10/559160710.db2.gz QSAZDOCZTSTXPY-XHPQRKPJSA-N 0 2 413.631 6.264 40 30 HKEBLN CCCCCCCCCCCCNC(=S)N/N=C/c1c(O)ccc2ccccc21 ZINC000104373388 559160745 /nfs/dbraw/zinc/16/07/45/559160745.db2.gz QSAZDOCZTSTXPY-LGUFXXKBSA-N 0 2 413.631 6.264 40 30 HKEBLN CCCCCCCCCCCCNC(=S)N/N=C\c1ccc(OC)c(OC)c1 ZINC000104373391 559160729 /nfs/dbraw/zinc/16/07/29/559160729.db2.gz PUPWVGAWSKUAEC-MOHJPFBDSA-N 0 2 407.624 5.423 40 30 HKEBLN CCCCCCCCCCCCNC(=S)N/N=C/c1ccc(OC)c(OC)c1 ZINC000104373393 559160762 /nfs/dbraw/zinc/16/07/62/559160762.db2.gz PUPWVGAWSKUAEC-HKOYGPOVSA-N 0 2 407.624 5.423 40 30 HKEBLN CCCCCCCCCCCCNC(=S)N/N=C\c1ccc(Cl)cc1Cl ZINC000104373413 559160716 /nfs/dbraw/zinc/16/07/16/559160716.db2.gz ABQHBYONRNPVIR-JLPGSUDCSA-N 0 2 416.462 6.712 40 30 HKEBLN CCCCCCCCCCCCNC(=S)N/N=C/c1ccc(Cl)cc1Cl ZINC000104373416 559160736 /nfs/dbraw/zinc/16/07/36/559160736.db2.gz ABQHBYONRNPVIR-LFVJCYFKSA-N 0 2 416.462 6.712 40 30 HKEBLN CCCCCCCC[C@]1(O)C[C@@H]2[C@@H]3CCc4cc(OC)ccc4[C@@H]3CC[C@]2(C)[C@@H]1O ZINC000104373980 559160753 /nfs/dbraw/zinc/16/07/53/559160753.db2.gz OPESDBSJPSZDIT-AKCFYGDASA-N 0 2 414.630 6.004 40 30 HKEBLN CCCCCCCC[C@@]1(O)C[C@@H]2[C@@H]3CCc4cc(OC)ccc4[C@@H]3CC[C@]2(C)[C@@H]1O ZINC000104373982 559160731 /nfs/dbraw/zinc/16/07/31/559160731.db2.gz OPESDBSJPSZDIT-YECVLQETSA-N 0 2 414.630 6.004 40 30 HKEBLN CCCCCCCC[C@]1(O)C[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@@H]3CC[C@]2(C)[C@@H]1O ZINC000104373985 559160751 /nfs/dbraw/zinc/16/07/51/559160751.db2.gz OPESDBSJPSZDIT-OZCRVQINSA-N 0 2 414.630 6.004 40 30 HKEBLN CCCCCCCC[C@@]1(O)C[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@@H]3CC[C@]2(C)[C@@H]1O ZINC000104373988 559160693 /nfs/dbraw/zinc/16/06/93/559160693.db2.gz OPESDBSJPSZDIT-HBEKHWMPSA-N 0 2 414.630 6.004 40 30 HKEBLN CCCCCCCCCCCCCCCCNC(=S)N/N=C\c1ccc(F)cc1 ZINC000104376626 559160703 /nfs/dbraw/zinc/16/07/03/559160703.db2.gz VIENCXNPLORPQL-MEFGMAGPSA-N 0 2 421.670 7.105 40 30 HKEBLN CCCCCCCCCCCCCCCCNC(=S)N/N=C/c1ccc(F)cc1 ZINC000104376630 559160738 /nfs/dbraw/zinc/16/07/38/559160738.db2.gz VIENCXNPLORPQL-SZXQPVLSSA-N 0 2 421.670 7.105 40 30 HKEBLN CCOc1ccccc1/C=N\NC(=S)Nc1cccc2cc3ccccc3nc21 ZINC000104378249 559160726 /nfs/dbraw/zinc/16/07/26/559160726.db2.gz YJDNWNWCZLRLMI-IWIPYMOSSA-N 0 2 400.507 5.107 40 30 HKEBLN CCCC/C=N\NC(=S)NCCCCCCCCCCCCCCCCCC ZINC000104378973 559160757 /nfs/dbraw/zinc/16/07/57/559160757.db2.gz BWLCYGWUDAZFJI-RWEWTDSWSA-N 0 2 411.744 7.888 40 30 HKEBLN CCCC/C=N/NC(=S)NCCCCCCCCCCCCCCCCCC ZINC000104378975 559160718 /nfs/dbraw/zinc/16/07/18/559160718.db2.gz BWLCYGWUDAZFJI-WNAAXNPUSA-N 0 2 411.744 7.888 40 30 HKEBLN CCCCCCCCCCCCCCCCCC(=O)NC(=O)Nc1ccc(C)cc1 ZINC000104379998 559160733 /nfs/dbraw/zinc/16/07/33/559160733.db2.gz ASDCKXXXBHTDHG-UHFFFAOYSA-N 0 2 416.650 7.905 40 30 HKEBLN CCCCCCCCCCCCNC(=S)N/N=C\c1cc([N+](=O)[O-])ccc1O ZINC000104380386 559160852 /nfs/dbraw/zinc/16/08/52/559160852.db2.gz YQJXDIHETZLGBB-JWGURIENSA-N 0 2 408.568 5.019 40 30 HKEBLN CCCCCCCCCCCCNC(=S)N/N=C/c1cc([N+](=O)[O-])ccc1O ZINC000104380391 559160862 /nfs/dbraw/zinc/16/08/62/559160862.db2.gz YQJXDIHETZLGBB-CJLVFECKSA-N 0 2 408.568 5.019 40 30 HKEBLN COc1ccc(Br)c2c1-c1nc(/N=C/c3cccc(Cl)c3)sc1C2 ZINC000104469222 569362685 /nfs/dbraw/zinc/36/26/85/569362685.db2.gz ROROQIQMKHMMGC-ZVBGSRNCSA-N 0 2 419.731 5.889 40 30 HKEBLN Cc1ccc([N+](=O)[O-])cc1-c1ccc(C=C2SC(=N)C(c3nccs3)=C2O)o1 ZINC000107735041 569362796 /nfs/dbraw/zinc/36/27/96/569362796.db2.gz QXWWGTZGRGTIGM-COTUQWOHSA-N 0 2 411.464 5.038 40 30 HKEBLN N=C1SC(=Cc2ccc(-c3ccc(Cl)c(Cl)c3)o2)C(O)=C1c1nccs1 ZINC000107885625 569362836 /nfs/dbraw/zinc/36/28/36/569362836.db2.gz ICGXJAYKIUSFHN-ZJVAWHCLSA-N 0 2 421.330 6.128 40 30 HKEBLN CCCCCCCCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)cc1 ZINC000108970377 569362938 /nfs/dbraw/zinc/36/29/38/569362938.db2.gz MGWQYQXVVDIJSD-PYCFMQQDSA-N 0 2 420.509 5.092 40 30 HKEBLN Cc1cc([N+](=O)[O-])ccc1-c1ccc(C=C2SC(=N)C(c3nccs3)=C2O)o1 ZINC000108975482 569362953 /nfs/dbraw/zinc/36/29/53/569362953.db2.gz KIUZIDXIWNRECW-COTUQWOHSA-N 0 2 411.464 5.038 40 30 HKEBLN Cc1ccc([N+](=O)[O-])cc1-c1ccc(C=C2SC(=N)C(c3nccs3)=C2O)o1 ZINC000135751492 559287626 /nfs/dbraw/zinc/28/76/26/559287626.db2.gz QXWWGTZGRGTIGM-RCRSJKOXSA-N 0 2 411.464 5.038 40 30 HKEBLN Cc1cc([N+](=O)[O-])ccc1-c1ccc(C=C2SC(=N)C(c3nccs3)=C2O)o1 ZINC000135983506 559288940 /nfs/dbraw/zinc/28/89/40/559288940.db2.gz KIUZIDXIWNRECW-RCRSJKOXSA-N 0 2 411.464 5.038 40 30 HKEBLN N=C1SC(=Cc2ccc(-c3cccc(Cl)c3Cl)o2)C(O)=C1c1nccs1 ZINC000136091360 559289275 /nfs/dbraw/zinc/28/92/75/559289275.db2.gz YNMNKRNIFZMLLF-IPYHJMHHSA-N 0 2 421.330 6.128 40 30 HKEBLN N=C1SC(=Cc2ccc(-c3ccc(Cl)c(Cl)c3)o2)C(O)=C1c1nccs1 ZINC000136409689 559290075 /nfs/dbraw/zinc/29/00/75/559290075.db2.gz ICGXJAYKIUSFHN-PDLCMLHASA-N 0 2 421.330 6.128 40 30 HKEBLN CCc1nnc(C2=C(O)C(=Cc3ccc(OCc4ccccc4)cc3)SC2=N)s1 ZINC000137372371 559291554 /nfs/dbraw/zinc/29/15/54/559291554.db2.gz XHZRZHVYRRWKPM-NQDHANQRSA-N 0 2 421.547 5.097 40 30 HKEBLN N=C1SC(=Cc2ccc(-c3ccc(Cl)cc3Cl)o2)C(O)=C1c1nccs1 ZINC000138270131 569363054 /nfs/dbraw/zinc/36/30/54/569363054.db2.gz WWWQESBXVBDMTD-PDLCMLHASA-N 0 2 421.330 6.128 40 30 HKEBLN N=C1SC(=Cc2ccc(-c3cc(Cl)ccc3Cl)o2)C(O)=C1c1nccs1 ZINC000138283690 569363107 /nfs/dbraw/zinc/36/31/07/569363107.db2.gz DOGLRTJDNHGRPZ-PDLCMLHASA-N 0 2 421.330 6.128 40 30 HKEBLN CC(/C=C/[C@]1(C)[C@H](C)C=CC(=O)[C@H]1C)=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O ZINC000253390658 560039648 /nfs/dbraw/zinc/03/96/48/560039648.db2.gz ZLAQYJKDQSZARB-FUIYZSDZSA-N 0 2 402.918 5.335 40 30 biogenic,in-vitro HKEBLN CC[C@H](C)c1ccc2oc(-c3ccc(N=Cc4cccc([N+](=O)[O-])c4O)cc3)nc2c1 ZINC000254764279 569374945 /nfs/dbraw/zinc/37/49/45/569374945.db2.gz BYZGKOBNDWWMOC-HNNXBMFYSA-N 0 2 415.449 6.373 40 30 HKEBLN CC[C@@H](C)c1ccc2oc(-c3ccc(N=Cc4cccc([N+](=O)[O-])c4O)cc3)nc2c1 ZINC000254764287 569374914 /nfs/dbraw/zinc/37/49/14/569374914.db2.gz BYZGKOBNDWWMOC-OAHLLOKOSA-N 0 2 415.449 6.373 40 30 HKEBLN CC1=NN(c2ccc(C)c(Cl)c2)C(=O)C1C=Nc1sc2c(c1C#N)CCCC2 ZINC000408535955 558477441 /nfs/dbraw/zinc/47/74/41/558477441.db2.gz UVCRLACVSPTCEC-BOPFTXTBSA-N 0 2 410.930 5.179 40 30 HKEBLN O=C1/C(=C/c2cccc([N+](=O)[O-])c2O)S/C(=N\c2ccccc2)N1c1ccccc1 ZINC000408721247 558587695 /nfs/dbraw/zinc/58/76/95/558587695.db2.gz NMJHDMSNBNFJMB-OFPPLWLTSA-N 0 2 417.446 5.109 40 30 HKEBLN Clc1ccc(-c2nc(/N=C/c3cccc(Cl)c3)sc2-c2ccccc2)cc1 ZINC000408722534 557770298 /nfs/dbraw/zinc/77/02/98/557770298.db2.gz JTUBKHLSPWEQEQ-AFUMVMLFSA-N 0 2 409.341 7.535 40 30 HKEBLN Cc1cc(/C=N/c2cc([N+](=O)[O-])ccc2O)c(C)n1-c1ccc(Br)cc1 ZINC000408783560 558639741 /nfs/dbraw/zinc/63/97/41/558639741.db2.gz MVRNWOVEXBEWJT-SRZZPIQSSA-N 0 2 414.259 5.221 40 30 HKEBLN C=CCN1C(=O)/C(=C/c2cc(C)n(-c3cc(Cl)ccc3Cl)c2C)SC1=S ZINC000408815742 558651503 /nfs/dbraw/zinc/65/15/03/558651503.db2.gz RYEBUKOTSQCTRY-MFOYZWKCSA-N 0 2 423.390 5.788 40 30 HKEBLN CC(C)Oc1ccc(/C=N\c2sc3c(c2C(=O)NC2CCCCC2)CCCC3)cc1 ZINC000408816414 558651538 /nfs/dbraw/zinc/65/15/38/558651538.db2.gz YNUCZXVEDQUZCY-QQXSKIMKSA-N 0 2 424.610 6.227 40 30 HKEBLN O=C(Nc1ccccc1)c1c(/N=C\c2ccc(O)c([N+](=O)[O-])c2)sc2c1CCCC2 ZINC000408843606 558674918 /nfs/dbraw/zinc/67/49/18/558674918.db2.gz GMPPJQOPJCVFPZ-QRVIBDJDSA-N 0 2 421.478 5.244 40 30 HKEBLN O=C(Nc1ccccc1)c1c(/N=C\c2cc([N+](=O)[O-])ccc2O)sc2c1CCCC2 ZINC000408846337 560646520 /nfs/dbraw/zinc/64/65/20/560646520.db2.gz MXPBBNYZIDSAQP-QRVIBDJDSA-N 0 2 421.478 5.244 40 30 HKEBLN CC[C@@H](C)N1C(=O)/C(=C\c2ccc(O)c([N+](=O)[O-])c2)S/C1=N\c1ccc(C)cc1 ZINC000408912792 558732333 /nfs/dbraw/zinc/73/23/33/558732333.db2.gz LVAHTIHYKRRMHI-ICVIDMSUSA-N 0 2 411.483 5.011 40 30 HKEBLN CC[C@H](C)N1C(=O)/C(=C\c2ccc(O)c([N+](=O)[O-])c2)S/C1=N\c1ccc(C)cc1 ZINC000408912795 558732415 /nfs/dbraw/zinc/73/24/15/558732415.db2.gz LVAHTIHYKRRMHI-QJJRQKBHSA-N 0 2 411.483 5.011 40 30 HKEBLN CCCCN1C(=O)/C(=C\c2ccc(O)c([N+](=O)[O-])c2)S/C1=N\c1ccc(C)cc1 ZINC000408914613 560653942 /nfs/dbraw/zinc/65/39/42/560653942.db2.gz OKMJXXONYJVRLJ-NFYBBCHUSA-N 0 2 411.483 5.013 40 30 HKEBLN Cc1[nH]n(-c2ccccc2)c(=O)c1C(=Nc1ccccc1C(F)(F)F)C(F)(F)F ZINC000408923097 560654820 /nfs/dbraw/zinc/65/48/20/560654820.db2.gz OWBRSWWMEWTYHR-QQXSKIMKSA-N 0 2 413.321 5.588 40 30 HKEBLN CCCOc1ccc(N=C(c2c(C)[nH]n(-c3ccccc3)c2=O)C(F)(F)F)cc1 ZINC000408927426 560655101 /nfs/dbraw/zinc/65/51/01/560655101.db2.gz WSVLNPLTQVJKNQ-UHFFFAOYSA-N 0 2 403.404 5.358 40 30 HKEBLN O=[N+]([O-])c1cc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@H]4C=CC[C@H]43)cc2)ccc1O ZINC000408937080 558753916 /nfs/dbraw/zinc/75/39/16/558753916.db2.gz MJMOPGUMJRJWAW-CEUKURKVSA-N 0 2 411.461 5.878 40 30 HKEBLN O=[N+]([O-])c1cc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@@H]4C=CC[C@H]43)cc2)ccc1O ZINC000408937082 558753971 /nfs/dbraw/zinc/75/39/71/558753971.db2.gz MJMOPGUMJRJWAW-JHMSPCBRSA-N 0 2 411.461 5.878 40 30 HKEBLN O=[N+]([O-])c1cc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@H]4C=CC[C@@H]43)cc2)ccc1O ZINC000408937083 560656314 /nfs/dbraw/zinc/65/63/14/560656314.db2.gz MJMOPGUMJRJWAW-NJWHOWNYSA-N 0 2 411.461 5.878 40 30 HKEBLN O=[N+]([O-])c1cc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@@H]4C=CC[C@@H]43)cc2)ccc1O ZINC000408937085 560656324 /nfs/dbraw/zinc/65/63/24/560656324.db2.gz MJMOPGUMJRJWAW-ZVGNPZKJSA-N 0 2 411.461 5.878 40 30 HKEBLN Cc1ccc(N=C2NC(=O)/C(=C\c3cc(Cl)c(O)c(Br)c3)S2)cc1 ZINC000408968061 560659400 /nfs/dbraw/zinc/65/94/00/560659400.db2.gz ZFYYIYDHBWDULC-RIYZIHGNSA-N 0 2 423.719 5.008 40 30 HKEBLN O=[N+]([O-])c1cc(/C=N/c2nc(-c3ccc(C4CCCCC4)cc3)cs2)ccc1O ZINC000408979567 560661295 /nfs/dbraw/zinc/66/12/95/560661295.db2.gz RNQLGRIAMKHOQF-YDZHTSKRSA-N 0 2 407.495 6.222 40 30 HKEBLN Clc1cccc(Cl)c1COc1ccc(C=[NH+][N-]c2nc3ccccc3o2)cc1 ZINC000408982248 558831914 /nfs/dbraw/zinc/83/19/14/558831914.db2.gz CXOPVQHWCMPKBQ-WYMPLXKRSA-N 0 2 412.276 6.160 40 30 HKEBLN CCN1C2=C(C(=O)CCC2)C(c2cc(Cl)c(O)c(Cl)c2)C2=C1CCCC2=O ZINC000409031847 558867541 /nfs/dbraw/zinc/86/75/41/558867541.db2.gz BQIXZWPGMJIYMD-UHFFFAOYSA-N 0 2 406.309 5.132 40 30 HKEBLN CCCN1C2=C(C(=O)CCC2)C(c2cc(Cl)c(O)c(Cl)c2)C2=C1CCCC2=O ZINC000409032647 560668406 /nfs/dbraw/zinc/66/84/06/560668406.db2.gz CTOYGLXTWRIPCX-UHFFFAOYSA-N 0 2 420.336 5.522 40 30 HKEBLN COc1ccc(Br)c2c1-c1nc(/N=C/c3ccccc3F)sc1C2 ZINC000409044107 558896471 /nfs/dbraw/zinc/89/64/71/558896471.db2.gz AWOYTWPTEZWIEH-ZVBGSRNCSA-N 0 2 403.276 5.375 40 30 HKEBLN COc1ccc(Br)c2c1-c1nc(/N=C/c3sccc3C)sc1C2 ZINC000409045124 560669306 /nfs/dbraw/zinc/66/93/06/560669306.db2.gz FEGLZFDTEHTZKZ-UFWORHAWSA-N 0 2 405.342 5.606 40 30 HKEBLN COc1ccc(/C=N/c2nc3c(s2)Cc2c-3c(OC)ccc2Br)cc1 ZINC000409046676 560669449 /nfs/dbraw/zinc/66/94/49/560669449.db2.gz LFOASMLGVQMTAX-UFFVCSGVSA-N 0 2 415.312 5.245 40 30 HKEBLN COc1ccc(Br)c2c1-c1nc(/N=C/c3ccc(F)cc3)sc1C2 ZINC000409046803 558894032 /nfs/dbraw/zinc/89/40/32/558894032.db2.gz MJSUQLSCDCZQCR-ZVBGSRNCSA-N 0 2 403.276 5.375 40 30 HKEBLN COc1ccc(Br)c2c1-c1nc(/N=C/c3ccccc3Cl)sc1C2 ZINC000409046804 558893990 /nfs/dbraw/zinc/89/39/90/558893990.db2.gz MKGIGCNFFUILOK-ZVBGSRNCSA-N 0 2 419.731 5.889 40 30 HKEBLN COc1ccc(Br)c2c1-c1nc(/N=C/c3ccccc3OC)sc1C2 ZINC000409047492 560669725 /nfs/dbraw/zinc/66/97/25/560669725.db2.gz MTPFUZWPKQJQRH-UFFVCSGVSA-N 0 2 415.312 5.245 40 30 HKEBLN COc1ccc(Br)c2c1-c1nc(/N=C/c3ccc(Cl)cc3)sc1C2 ZINC000409049382 558895584 /nfs/dbraw/zinc/89/55/84/558895584.db2.gz WLEXKEYZYQANQJ-ZVBGSRNCSA-N 0 2 419.731 5.889 40 30 HKEBLN COc1cccc(/C=N/c2nc3c(s2)Cc2c-3c(OC)ccc2Br)c1 ZINC000409053450 558898654 /nfs/dbraw/zinc/89/86/54/558898654.db2.gz CTKQVQCRLSEVIM-UFFVCSGVSA-N 0 2 415.312 5.245 40 30 HKEBLN COc1cc([N+](=O)[O-])cc(/C=N\c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)c1O ZINC000409085704 560674237 /nfs/dbraw/zinc/67/42/37/560674237.db2.gz ZRUAVWCJRZUXKA-DOQYOOLYSA-N 0 2 413.499 5.144 40 30 HKEBLN COc1cc([N+](=O)[O-])cc(/C=N\c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)c1O ZINC000409085707 558928767 /nfs/dbraw/zinc/92/87/67/558928767.db2.gz ZRUAVWCJRZUXKA-ICXMQADFSA-N 0 2 413.499 5.144 40 30 HKEBLN CC1=NN(c2ccccc2)C(=O)[C@H]1C=Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2 ZINC000409090376 558930233 /nfs/dbraw/zinc/93/02/33/558930233.db2.gz PGCQYDYKNDVQBJ-JMYYYQBNSA-N 0 2 418.566 5.512 40 30 HKEBLN CC1=NN(c2ccccc2)C(=O)[C@@H]1C=Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2 ZINC000409090380 560675266 /nfs/dbraw/zinc/67/52/66/560675266.db2.gz PGCQYDYKNDVQBJ-LRJOKAOCSA-N 0 2 418.566 5.512 40 30 HKEBLN CC1=NN(c2ccccc2)C(=O)[C@@H]1C=Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2 ZINC000409090382 558930304 /nfs/dbraw/zinc/93/03/04/558930304.db2.gz PGCQYDYKNDVQBJ-MRMWAEPLSA-N 0 2 418.566 5.512 40 30 HKEBLN CC1=NN(c2ccccc2)C(=O)[C@H]1C=Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2 ZINC000409090383 558930342 /nfs/dbraw/zinc/93/03/42/558930342.db2.gz PGCQYDYKNDVQBJ-QCECIIMLSA-N 0 2 418.566 5.512 40 30 HKEBLN CC(C)(C)[C@@H]1CCc2c(C#N)c(/N=C/c3cc(Cl)cc(Cl)c3O)sc2C1 ZINC000409092040 558930802 /nfs/dbraw/zinc/93/08/02/558930802.db2.gz SLRDSTKAGLDTPF-LYORIEDSSA-N 0 2 407.366 6.534 40 30 HKEBLN CC(C)(C)[C@H]1CCc2c(C#N)c(/N=C/c3cc(Cl)cc(Cl)c3O)sc2C1 ZINC000409092045 558930869 /nfs/dbraw/zinc/93/08/69/558930869.db2.gz SLRDSTKAGLDTPF-ZCUUTASWSA-N 0 2 407.366 6.534 40 30 HKEBLN CC(C)(C)[C@@H]1CCc2c(C#N)c(/N=C/c3ccc(O)c(Br)c3)sc2C1 ZINC000409092613 560674454 /nfs/dbraw/zinc/67/44/54/560674454.db2.gz VRBBXCIKCDMCLZ-HJQVIKLGSA-N 0 2 417.372 5.989 40 30 HKEBLN CC(C)(C)[C@H]1CCc2c(C#N)c(/N=C/c3ccc(O)c(Br)c3)sc2C1 ZINC000409092614 560674433 /nfs/dbraw/zinc/67/44/33/560674433.db2.gz VRBBXCIKCDMCLZ-HKNSOBRKSA-N 0 2 417.372 5.989 40 30 HKEBLN Cc1ccc(Cl)cc1/N=C/c1cc(Br)c(O)c(Br)c1 ZINC000409202827 559017620 /nfs/dbraw/zinc/01/76/20/559017620.db2.gz STDGJYWXWKHODW-CNHKJKLMSA-N 0 2 403.501 5.630 40 30 HKEBLN COc1cc(/C=N\c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cc([N+](=O)[O-])c1O ZINC000409210866 559020305 /nfs/dbraw/zinc/02/03/05/559020305.db2.gz LHAXSXPQCFJFHS-DOQYOOLYSA-N 0 2 413.499 5.144 40 30 HKEBLN COc1cc(/C=N\c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cc([N+](=O)[O-])c1O ZINC000409210869 559020299 /nfs/dbraw/zinc/02/02/99/559020299.db2.gz LHAXSXPQCFJFHS-ICXMQADFSA-N 0 2 413.499 5.144 40 30 HKEBLN Cc1ccc(/N=C/c2cc(Br)c(O)c(Br)c2)cc1Cl ZINC000409214123 559021352 /nfs/dbraw/zinc/02/13/52/559021352.db2.gz VWVNWBRFSMDASZ-CNHKJKLMSA-N 0 2 403.501 5.630 40 30 HKEBLN Cc1c(Cl)cccc1/N=C/c1cc(Br)c(O)c(Br)c1 ZINC000409214926 560696685 /nfs/dbraw/zinc/69/66/85/560696685.db2.gz ZREGOLQRZZSMHI-CNHKJKLMSA-N 0 2 403.501 5.630 40 30 HKEBLN CC[C@H](C)n1cc(/C=C2/S/C(=N/c3ccc(F)cc3)N(CC)C2=O)c2ccccc21 ZINC000409227116 559034495 /nfs/dbraw/zinc/03/44/95/559034495.db2.gz OXDHJBVVSMHXKO-UBGZSOPHSA-N 0 2 421.541 6.375 40 30 HKEBLN Cc1c(Cl)cccc1N=C1NC(=O)/C(=C\c2cc(Cl)c(O)c(Cl)c2)S1 ZINC000409234048 560700899 /nfs/dbraw/zinc/70/08/99/560700899.db2.gz YEVDQWJOFADJHH-VGOFMYFVSA-N 0 2 413.713 5.552 40 30 HKEBLN CCN1C(=O)/C(=C\c2cc(Cl)c(O)c(Cl)c2)S/C1=N/c1ccc(F)cc1 ZINC000409246484 560701525 /nfs/dbraw/zinc/70/15/25/560701525.db2.gz BVYMRMMCXPLPEU-ROGFPXQNSA-N 0 2 411.285 5.462 40 30 HKEBLN O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1cc(Cl)c(O)c(Cl)c1 ZINC000409286351 559052404 /nfs/dbraw/zinc/05/24/04/559052404.db2.gz VZWVTINADUZMNH-UHFFFAOYSA-N 0 2 416.308 5.339 40 30 HKEBLN N#Cc1c(/N=C/c2ccc(O)c(Br)c2)oc(-c2ccco2)c1-c1ccco1 ZINC000409370889 560716814 /nfs/dbraw/zinc/71/68/14/560716814.db2.gz VGBTZVCERLUNRL-FOKLQQMPSA-N 0 2 423.222 5.890 40 30 HKEBLN COc1cc(/C=N/c2oc(-c3ccco3)c(-c3ccco3)c2C#N)cc([N+](=O)[O-])c1O ZINC000409375004 559070099 /nfs/dbraw/zinc/07/00/99/559070099.db2.gz CZKGCIGUUJXMJY-FOKLQQMPSA-N 0 2 419.349 5.044 40 30 HKEBLN