smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(/C=N\c2sc3c(c2C(=O)NCc2ccccc2)CCCC3)cc(Cl)c1[O-] ZINC000002959703 194180992 /nfs/dbraw/zinc/18/09/92/194180992.db2.gz ALJHFZVWFAUCNW-VYYCAZPPSA-N -1 3 454.979 5.675 40 30 JKEBHM COc1cc(Br)c(Br)c(/C=N/c2ccc(N3CCCC3)cc2)c1[O-] ZINC000003068712 194224108 /nfs/dbraw/zinc/22/41/08/194224108.db2.gz GBOOUTDUCJNHIO-SRZZPIQSSA-N -1 3 454.162 5.277 40 30 JKEBHM COc1cc(Br)cc(/C=N/c2cccc(-c3cc4ccccc4oc3=O)c2)c1[O-] ZINC000003206046 194238909 /nfs/dbraw/zinc/23/89/09/194238909.db2.gz WEHWUOOFWNBRHM-DHRITJCHSA-N -1 3 450.288 5.687 40 30 JKEBHM Cc1ccc(S(=O)(=O)Nc2cc(/N=C/c3c([O-])ccc4ccccc43)c(Cl)cc2Cl)cc1 ZINC000003146169 194231962 /nfs/dbraw/zinc/23/19/62/194231962.db2.gz OYCMWNWVFHXXFL-MZJWZYIUSA-N -1 3 485.392 6.712 40 30 JKEBHM CCOc1cc(Br)cc(/C=N/c2ccc3oc(-c4ccccc4C)nc3c2)c1[O-] ZINC000003190954 194236861 /nfs/dbraw/zinc/23/68/61/194236861.db2.gz ZGJCBABPIQNTRU-DHRITJCHSA-N -1 3 451.320 6.421 40 30 JKEBHM COc1cc(Br)cc(/C=N/c2cc(-c3nc4cc(C)ccc4o3)ccc2C)c1[O-] ZINC000003191007 194236973 /nfs/dbraw/zinc/23/69/73/194236973.db2.gz SOKCTUKRUNFKGT-BRJLIKDPSA-N -1 3 451.320 6.339 40 30 JKEBHM COc1cc(Br)cc(/C=N/c2ccc3oc(-c4ccc(Cl)cc4)nc3c2)c1[O-] ZINC000003192746 194237150 /nfs/dbraw/zinc/23/71/50/194237150.db2.gz WDSWJYUKDIVEBX-BHGWPJFGSA-N -1 3 457.711 6.376 40 30 JKEBHM COc1ccc(Br)c(/C=N/c2cc(-c3nc4cc(Cl)ccc4o3)ccc2C)c1[O-] ZINC000003208173 194239320 /nfs/dbraw/zinc/23/93/20/194239320.db2.gz ILERQXIQXABINC-OPEKNORGSA-N -1 3 471.738 6.684 40 30 JKEBHM CCCC(=O)Nc1ccc(/N=C/c2c([O-])c(OCC)cc(Br)c2Br)cc1 ZINC000016637179 519877547 /nfs/dbraw/zinc/87/75/47/519877547.db2.gz NJYHTTWEBSWMCF-SSDVNMTOSA-N -1 3 484.188 5.805 40 30 JKEBHM CCOc1cc(Br)c(Br)c(/C=N/c2ccc(N3CCCCC3)cc2)c1[O-] ZINC000016688125 520648768 /nfs/dbraw/zinc/64/87/68/520648768.db2.gz ANYQRYKIQMKCFZ-YDZHTSKRSA-N -1 3 482.216 6.057 40 30 JKEBHM CCOc1cc(Br)c(Br)c(/C=N/c2ccccc2N2CCCCC2)c1[O-] ZINC000016688132 520649784 /nfs/dbraw/zinc/64/97/84/520649784.db2.gz YHVGPUNPIDUKND-YDZHTSKRSA-N -1 3 482.216 6.057 40 30 JKEBHM CCOc1cc(Br)c(Br)c(/C=N/c2ccc(NC(=O)CC)cc2)c1[O-] ZINC000016609893 520649864 /nfs/dbraw/zinc/64/98/64/520649864.db2.gz BSPXGOAXKUWWIS-UFFVCSGVSA-N -1 3 470.161 5.415 40 30 JKEBHM CCOc1ccc(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@@H](C)C3)cc1Br ZINC000022714314 520903154 /nfs/dbraw/zinc/90/31/54/520903154.db2.gz ZTWYDQFDGNYMIP-LLVKDONJSA-N -1 3 478.437 5.033 40 30 JKEBHM COc1cc(Br)cc(/C=N/c2ccc(-c3nc4cc(C)ccc4o3)cc2C)c1[O-] ZINC000003043324 522025818 /nfs/dbraw/zinc/02/58/18/522025818.db2.gz GWXPAHOSWRZCBA-BRJLIKDPSA-N -1 3 451.320 6.339 40 30 JKEBHM COc1cc(Cl)cc(/C=N/c2ccc3oc(-c4ccccc4Br)nc3c2)c1[O-] ZINC000003044485 522533193 /nfs/dbraw/zinc/53/31/93/522533193.db2.gz WOALDLSIHFHAIO-BHGWPJFGSA-N -1 3 457.711 6.376 40 30 JKEBHM COc1ccc(/N=C/c2c([O-])c(OC)cc(Br)c2Br)cc1Br ZINC000016226563 523464220 /nfs/dbraw/zinc/46/42/20/523464220.db2.gz HESBUMXMKWCDTO-FBCYGCLPSA-N -1 3 493.977 5.448 40 30 JKEBHM Cc1ccc2oc(-c3cccc(/N=C/c4cc(Cc5ccccc5Cl)ccc4[O-])c3C)nc2c1 ZINC000016348464 524086369 /nfs/dbraw/zinc/08/63/69/524086369.db2.gz QHINAFOGMFNLNT-KBVAKVRCSA-N -1 3 466.968 7.812 40 30 JKEBHM C[C@@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)c3ccc(OCc4ccccc4)cc3)sc2C1 ZINC000022569389 524721911 /nfs/dbraw/zinc/72/19/11/524721911.db2.gz IHCZEXVWOVVXRT-MRXNPFEDSA-N -1 3 461.612 5.450 40 30 JKEBHM C[C@@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)c3cc(Br)ccc3Cl)sc2C1 ZINC000022704775 524722416 /nfs/dbraw/zinc/72/24/16/524722416.db2.gz ZLJCUTKJWJSMTQ-SECBINFHSA-N -1 3 468.829 5.287 40 30 JKEBHM Cc1cc(/C=N/c2ccc([O-])cc2)c(C)n1-c1sc2ccccc2c1C(=O)Nc1ccc(C)cc1 ZINC000016293125 526096128 /nfs/dbraw/zinc/09/61/28/526096128.db2.gz GQDAIMXMNGWNBF-OCSSWDANSA-N -1 3 479.605 7.326 40 30 JKEBHM O=C(Nc1ccc(/N=C/c2cc(Br)ccc2[O-])cc1)c1ccccc1Br ZINC000016449339 527153482 /nfs/dbraw/zinc/15/34/82/527153482.db2.gz MPHAPFINLKJBRZ-FSJBWODESA-N -1 3 474.152 5.920 40 30 JKEBHM O=[N+]([O-])c1cc(/C=N/c2ccc3oc(-c4cc5ccccc5cc4[O-])nc3c2)ccc1Br ZINC000015135286 527326915 /nfs/dbraw/zinc/32/69/15/527326915.db2.gz WYTRIWNKKDAEQH-LGJNPRDNSA-N -1 3 488.297 6.775 40 30 JKEBHM O=c1oc2ccccc2cc1-c1cccc(/N=C/c2cc(Cc3ccccc3Cl)ccc2[O-])c1 ZINC000016525617 527499568 /nfs/dbraw/zinc/49/95/68/527499568.db2.gz GPGOALCREXWJGZ-FDAWAROLSA-N -1 3 465.936 7.160 40 30 JKEBHM O=C1C(=O)C(C(C=Cc2ccccc2)=C2C(=O)c3ccccc3C(=O)C2O)=C([O-])c2ccccc21 ZINC000001714458 553984757 /nfs/dbraw/zinc/98/47/57/553984757.db2.gz JQEIFQZQFOIUJA-CCEZHUSRSA-N -1 3 462.457 5.099 40 30 JKEBHM O=C1c2ccccc2C(=O)C(C(C=Cc2ccccc2)=C2C(=O)c3ccccc3C(=O)C2O)=C1[O-] ZINC000001714458 553984759 /nfs/dbraw/zinc/98/47/59/553984759.db2.gz JQEIFQZQFOIUJA-CCEZHUSRSA-N -1 3 462.457 5.099 40 30 JKEBHM CCOc1cc(Br)cc(/C=N/c2ccc(-c3cc4ccccc4oc3=O)cc2)c1[O-] ZINC000001955296 554007699 /nfs/dbraw/zinc/00/76/99/554007699.db2.gz IRPJDXHGHWHKGE-VULFUBBASA-N -1 3 464.315 6.077 40 30 JKEBHM CCOc1cc([C@@H]2Nc3c4ccccc4ccc3C3=C2C(=O)CCC3)cc(Br)c1[O-] ZINC000002798698 554351860 /nfs/dbraw/zinc/35/18/60/554351860.db2.gz LDZQRQAFQHVZJO-QHCPKHFHSA-N -1 3 464.359 6.380 40 30 JKEBHM O=P1(N/N=C/c2c([O-])ccc3ccccc32)C=C(c2ccccc2)OC(c2ccccc2)=C1 ZINC000003201802 554430301 /nfs/dbraw/zinc/43/03/01/554430301.db2.gz DJAIYFTYDREJHD-OGLMXYFKSA-N -1 3 452.450 6.774 40 30 JKEBHM COc1cc(Br)cc(/C=N/c2ccc3oc(-c4cccc5ccccc54)nc3c2)c1[O-] ZINC000006905990 554561596 /nfs/dbraw/zinc/56/15/96/554561596.db2.gz SEDFCTNFHOBIMG-MZJWZYIUSA-N -1 3 473.326 6.875 40 30 JKEBHM N#Cc1c2c(sc1N1C(=O)[C@H]3C(=C1[O-])ON(c1ccc(Cl)cc1)[C@@H]3c1ccccc1)CCCC2 ZINC000008741622 554643971 /nfs/dbraw/zinc/64/39/71/554643971.db2.gz HZEMEAFFKBPSFH-ZLNRFVROSA-N -1 3 489.984 5.203 40 30 JKEBHM Cc1sc([N-]C(=S)NC(=O)c2ccc(-c3cc(Cl)ccc3Cl)o2)c(C#N)c1C ZINC000008831551 554722713 /nfs/dbraw/zinc/72/27/13/554722713.db2.gz OPYTWVPNXUIPEW-UHFFFAOYSA-N -1 3 450.372 5.930 40 30 JKEBHM CC(C)c1ccc(/C=C/C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cc1 ZINC000008831585 554722976 /nfs/dbraw/zinc/72/29/76/554722976.db2.gz FZKNKTPTOJEIPK-CWRQFWGNSA-N -1 3 465.688 6.421 40 30 JKEBHM COc1ccc(Nc2nc(N=NCc3cccc(Cl)c3)nc([N-]c3ccc([N+](=O)[O-])cc3)n2)cc1 ZINC000008872706 554769239 /nfs/dbraw/zinc/76/92/39/554769239.db2.gz XSARNYCSTUROHB-AFUMVMLFSA-N -1 3 490.911 5.375 40 30 JKEBHM N#Cc1c([N-]C(=S)NC(=O)c2cccc3c(Br)cccc23)sc2c1CCCC2 ZINC000009142311 554935478 /nfs/dbraw/zinc/93/54/78/554935478.db2.gz OSEHCDDDEIQHIP-UHFFFAOYSA-N -1 3 470.417 5.541 40 30 JKEBHM O=S(=O)(c1ccccc1)N(Cc1ccccc1)c1ccc(/N=C/c2c([O-])ccc3ccccc32)cc1 ZINC000019855737 555513417 /nfs/dbraw/zinc/51/34/17/555513417.db2.gz XZZMQBHYQCFRQK-NJZRLIGZSA-N -1 3 492.600 6.692 40 30 JKEBHM Cc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[n-]n(-c4ccccc4)c(=O)c2[C@@H]3c2cccc([N+](=O)[O-])c2)cc1 ZINC000010325918 555684564 /nfs/dbraw/zinc/68/45/64/555684564.db2.gz ASVIYURNABHRSA-NBGIEHNGSA-N -1 3 492.535 5.340 40 30 JKEBHM CC(C)(C)[C@@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)c3ccc(Cl)c(Cl)c3)sc2C1 ZINC000014271496 555766472 /nfs/dbraw/zinc/76/64/72/555766472.db2.gz HDWADXSHZPNEEE-GFCCVEGCSA-N -1 3 466.459 6.204 40 30 JKEBHM CCCCOc1ccc(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cc1 ZINC000014271509 555766720 /nfs/dbraw/zinc/76/67/20/555766720.db2.gz SNFHOFARLUOJAG-QGZVFWFLSA-N -1 3 469.676 6.076 40 30 JKEBHM CCCCOc1ccc(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cc1 ZINC000014271507 555766737 /nfs/dbraw/zinc/76/67/37/555766737.db2.gz SNFHOFARLUOJAG-KRWDZBQOSA-N -1 3 469.676 6.076 40 30 JKEBHM COc1ccc(Cl)cc1C(=O)NC(=S)[N-]c1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2 ZINC000014271514 555766745 /nfs/dbraw/zinc/76/67/45/555766745.db2.gz YZLXHLYWUOTTDD-LBPRGKRZSA-N -1 3 462.040 5.560 40 30 JKEBHM CCOc1ccc(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cc1Cl ZINC000014276457 555783589 /nfs/dbraw/zinc/78/35/89/555783589.db2.gz CWKLAQALAWEIMR-CQSZACIVSA-N -1 3 476.067 5.950 40 30 JKEBHM CC(C)(C)[C@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)c3cccc(Br)c3)sc2C1 ZINC000014276454 555783687 /nfs/dbraw/zinc/78/36/87/555783687.db2.gz KISVXHKSURILDZ-ZDUSSCGKSA-N -1 3 476.465 5.660 40 30 JKEBHM CCOc1ccc(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cc1Cl ZINC000014276455 555783701 /nfs/dbraw/zinc/78/37/01/555783701.db2.gz CWKLAQALAWEIMR-AWEZNQCLSA-N -1 3 476.067 5.950 40 30 JKEBHM CC(C)(C)[C@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)c3ccc(-c4cccc(Cl)c4)o3)sc2C1 ZINC000014276465 555783707 /nfs/dbraw/zinc/78/37/07/555783707.db2.gz IQXFYXUPBNFJDD-HNNXBMFYSA-N -1 3 498.073 6.811 40 30 JKEBHM CC(C)(C)[C@@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)c3ccc(-c4cccc(Cl)c4)o3)sc2C1 ZINC000014276463 555783725 /nfs/dbraw/zinc/78/37/25/555783725.db2.gz IQXFYXUPBNFJDD-OAHLLOKOSA-N -1 3 498.073 6.811 40 30 JKEBHM COc1c(Br)c2ccccc2cc1C(=O)NC(=S)[N-]c1sc(C)c(C)c1C#N ZINC000014276423 555783740 /nfs/dbraw/zinc/78/37/40/555783740.db2.gz CVKYZYFPTFCPPV-UHFFFAOYSA-N -1 3 474.405 5.288 40 30 JKEBHM C=CCc1cc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccc(C)c(C)c3)cc2)ccc1OC ZINC000014399134 555804569 /nfs/dbraw/zinc/80/45/69/555804569.db2.gz RGXRGMCSRZQBNA-UHFFFAOYSA-N -1 3 450.560 5.094 40 30 JKEBHM C=CCc1cc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccc(C)cc3C)cc2)ccc1OC ZINC000014400348 555805798 /nfs/dbraw/zinc/80/57/98/555805798.db2.gz ZOFIRTLQWPUBNF-UHFFFAOYSA-N -1 3 450.560 5.094 40 30 JKEBHM CCOc1cc(Br)c(Br)c(/C=N/C23CC4CC(CC(C4)C2)C3)c1[O-] ZINC000022563773 555934907 /nfs/dbraw/zinc/93/49/07/555934907.db2.gz JDHHXIBFEPHVNK-LSHDLFTRSA-N -1 3 457.206 5.704 40 30 JKEBHM Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)[N-]c3sc4c(c3C#N)CC[C@H](C)C4)o2)cc1Cl ZINC000022755787 555953684 /nfs/dbraw/zinc/95/36/84/555953684.db2.gz AGAFYPORFIVCTA-RNVIBTMRSA-N -1 3 496.057 6.493 40 30 JKEBHM C/C1=C\[C@@H](C)CC[C@H]2O[C@@H](C3=C([O-])C(=O)C(C)=C4O[C@](O)(C=C43)[C@@H](C)C[C@H](C)C1)[C@H](C)[C@@H](O)[C@H]2C ZINC000028536590 556335281 /nfs/dbraw/zinc/33/52/81/556335281.db2.gz HKLDUJXJTQJSEJ-OLXNOMCWSA-N -1 3 486.649 5.130 40 30 in-vitro JKEBHM C=CCc1cccc(C2N(Cc3ccccc3OC)CCCN2Cc2ccccc2OC)c1[O-] ZINC000019326096 556341821 /nfs/dbraw/zinc/34/18/21/556341821.db2.gz HEZGUTATCZEQCE-UHFFFAOYSA-N -1 3 458.602 5.545 40 30 JKEBHM O=C1C(=O)C(C(C=Cc2ccccc2)=C2C(=O)c3ccccc3C(=O)C2O)=C([O-])c2ccccc21 ZINC000031687842 556401856 /nfs/dbraw/zinc/40/18/56/556401856.db2.gz JQEIFQZQFOIUJA-PFONDFGASA-N -1 3 462.457 5.099 40 30 JKEBHM O=C1c2ccccc2C(=O)C(C(C=Cc2ccccc2)=C2C(=O)c3ccccc3C(=O)C2O)=C1[O-] ZINC000031687842 556401858 /nfs/dbraw/zinc/40/18/58/556401858.db2.gz JQEIFQZQFOIUJA-PFONDFGASA-N -1 3 462.457 5.099 40 30 JKEBHM CCOc1cc(Br)c(Br)c(/C=N/c2cccc(NC(=O)C(C)C)c2)c1[O-] ZINC000032111915 556420891 /nfs/dbraw/zinc/42/08/91/556420891.db2.gz GSFFOFBUDDDIMI-LSHDLFTRSA-N -1 3 484.188 5.661 40 30 JKEBHM CCOc1cc(Cl)cc(/C=N/c2ccc3oc(-c4cc(F)c(F)cc4Cl)nc3c2)c1[O-] ZINC000032115567 556423074 /nfs/dbraw/zinc/42/30/74/556423074.db2.gz HQVSPYGDWPTAHO-YPXUMCKCSA-N -1 3 463.267 6.935 40 30 JKEBHM COc1ccc(NC(=O)CSc2nc3ccc(/N=C/c4cc(Cl)ccc4[O-])cc3s2)cc1 ZINC000059483393 569604970 /nfs/dbraw/zinc/60/49/70/569604970.db2.gz SKXFYGULRVWEBS-BRJLIKDPSA-N -1 3 484.002 6.145 40 30 JKEBHM O=[N+]([O-])c1ccc(-c2sc(N=NCc3cc(Br)ccc3[O-])nc2-c2ccccc2)cc1 ZINC000059484266 569605057 /nfs/dbraw/zinc/60/50/57/569605057.db2.gz YZDINMAFAXWHSL-ZMOGYAJESA-N -1 3 495.358 6.299 40 30 JKEBHM [O-]c1ccc(Br)cc1CN=Nc1nc(-c2ccc(Cl)cc2)c(-c2ccccc2)s1 ZINC000059484212 569605080 /nfs/dbraw/zinc/60/50/80/569605080.db2.gz DBSATOODUSMTHO-DHRITJCHSA-N -1 3 484.806 7.045 40 30 JKEBHM CCSc1nnc([N-]C(=O)c2sc3nc(-c4cccs4)cc(C(F)(F)F)c3c2N)s1 ZINC000033631902 569629219 /nfs/dbraw/zinc/62/92/19/569629219.db2.gz YNBVDFCAGZCAGL-UHFFFAOYSA-N -1 3 487.579 6.226 40 30 JKEBHM CC1(C)CC(=O)C(C(c2cc(Br)ccc2[O-])C2C(=O)CC(C)(C)CC2=O)C(=O)C1 ZINC000085944015 569716623 /nfs/dbraw/zinc/71/66/23/569716623.db2.gz GZAGRNHTSNKNIZ-UHFFFAOYSA-N -1 3 463.368 5.641 40 30 JKEBHM CCCCCCCCCCCCCCC1=C[C@](O)(C(F)(F)F)N(C(=O)c2ccc([O-])cc2)N1 ZINC000098001341 569749277 /nfs/dbraw/zinc/74/92/77/569749277.db2.gz PPVONDXAWBIDCN-DEOSSOPVSA-N -1 3 470.576 6.936 40 30 JKEBHM C[C@@H](Sc1nc2ccc(/N=C/c3c([O-])ccc4ccccc43)cc2s1)C(=O)Nc1nccs1 ZINC000100097265 569752844 /nfs/dbraw/zinc/75/28/44/569752844.db2.gz FKZRFGMNDLYFFA-WOLHVBPDSA-N -1 3 490.635 6.482 40 30 JKEBHM Cc1cc(/C=N/c2ccc([O-])cc2)c(C)n1-c1sc2c(c1C(=O)Nc1ccc(C)cc1)CCCC2 ZINC000100222536 569755711 /nfs/dbraw/zinc/75/57/11/569755711.db2.gz DQQBJAGIFNVAFV-OCSSWDANSA-N -1 3 483.637 7.051 40 30 JKEBHM CS/C(=N/c1ccccc1)N/N=C/c1cc(C)cc(/C=N\N[C@@H](Nc2ccccc2)SC)c1[O-] ZINC000100379821 569758316 /nfs/dbraw/zinc/75/83/16/569758316.db2.gz CQSBUOCVPAJYGX-HWDHUPHUSA-N -1 3 492.674 5.357 40 30 JKEBHM [O-]c1ccc(Cl)cc1/C=N/c1ccc2nc(SCc3cc(Cl)ccc3Cl)sc2c1 ZINC000100457659 569761518 /nfs/dbraw/zinc/76/15/18/569761518.db2.gz FFSOXYPAFPAAAM-KIBLKLHPSA-N -1 3 479.841 8.005 40 30 JKEBHM O=C(CSc1nc2ccc(/N=C/c3ccccc3[O-])cc2s1)Nc1ccccc1C(F)(F)F ZINC000100457590 569761546 /nfs/dbraw/zinc/76/15/46/569761546.db2.gz NLUKTPIMEBEBBM-KKMKTNMSSA-N -1 3 487.528 6.502 40 30 JKEBHM CCCCCCCCCCCCCCCCCC(=O)Nc1[n-]n(-c2ccccc2)c(=O)c1C(C)C ZINC000100988275 569778758 /nfs/dbraw/zinc/77/87/58/569778758.db2.gz MNQYSBXHNSXMSB-MUUNZHRXSA-N -1 3 483.741 7.997 40 30 JKEBHM O=C1N=C(N2N=C(c3ccccc3)C[C@@H]2c2ccccc2[O-])/C(=N/Nc2ccc([N+](=O)[O-])cc2)S1 ZINC000036633753 569779481 /nfs/dbraw/zinc/77/94/81/569779481.db2.gz CQUJGKPARHMCLQ-SDZWUPGVSA-N -1 3 486.513 5.142 40 30 JKEBHM N#Cc1c2c(sc1N1C(=O)[C@@H]3C(=C1[O-])ON(c1ccc(Cl)cc1)[C@@H]3c1ccccc1)CCCC2 ZINC000101125928 569783675 /nfs/dbraw/zinc/78/36/75/569783675.db2.gz HZEMEAFFKBPSFH-ZRBLBEILSA-N -1 3 489.984 5.203 40 30 JKEBHM CCCCCCCOc1ccc(C(=O)Oc2ccc(/C=N/c3ccc(CCCC)cc3)c([O-])c2)cc1 ZINC000103017074 569831866 /nfs/dbraw/zinc/83/18/66/569831866.db2.gz NCSKFRMHRLPBFC-AWSUPERCSA-N -1 3 487.640 8.054 40 30 JKEBHM CCCCCCCCCCCCCCCCS(=O)(=O)[N-]/N=C\c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000104082428 569840486 /nfs/dbraw/zinc/84/04/86/569840486.db2.gz NTSZSDUYHHILBN-QQTULTPQSA-N -1 3 488.094 6.983 40 30 JKEBHM [O-]c1ccc(Cl)cc1CN=Nc1nnc(N=NCc2cc(Cl)ccc2O)c2ccccc21 ZINC000104079288 569840553 /nfs/dbraw/zinc/84/05/53/569840553.db2.gz LYNRRHLPROYOSF-UIXGLJBASA-N -1 3 467.316 5.240 40 30 JKEBHM CCCCCCCCCCCCCCCCS(=O)(=O)N/N=C/c1cc(Cl)ccc1[O-] ZINC000104082452 569840558 /nfs/dbraw/zinc/84/05/58/569840558.db2.gz GKCVTDGPEVFCPM-LKUDQCMESA-N -1 3 459.096 6.780 40 30 JKEBHM CCCCCCCCCCCCCCCCS(=O)(=O)[N-]/N=C\c1ccc(NC(C)=O)cc1 ZINC000104082434 569840566 /nfs/dbraw/zinc/84/05/66/569840566.db2.gz JWCJEPKTCVGNHF-ROMGYVFFSA-N -1 3 465.704 6.380 40 30 JKEBHM CCCCCCCCCCCCCCCCS(=O)(=O)[N-]/N=C(\C)N(C)c1ccc(OC)cc1 ZINC000104187891 569842582 /nfs/dbraw/zinc/84/25/82/569842582.db2.gz OFNAJUMESZDORL-SOYKGTTHSA-N -1 3 481.747 6.866 40 30 JKEBHM CCCCCCCCCCCCCCCCCCNC(=S)N/N=C\c1cc(Cl)ccc1[O-] ZINC000104364866 569845254 /nfs/dbraw/zinc/84/52/54/569845254.db2.gz SMYWFHGKYOOJGS-IADYIPOJSA-N -1 3 482.178 8.105 40 30 JKEBHM CCCCCCCCCCCCCCCCCCNC(=S)N/N=C\c1ccc(O)cc1[O-] ZINC000104365268 569845390 /nfs/dbraw/zinc/84/53/90/569845390.db2.gz ALFYHROIXZCIQP-SLMZUGIISA-N -1 3 463.732 7.157 40 30 JKEBHM CS/C(=N/c1ccccc1)N/N=C/c1cc(C)cc(/C=N\N[C@H](Nc2ccccc2)SC)c1[O-] ZINC000108580633 569859622 /nfs/dbraw/zinc/85/96/22/569859622.db2.gz CQSBUOCVPAJYGX-XCJLTYCRSA-N -1 3 492.674 5.357 40 30 JKEBHM CCCCCCCCOc1ccc(Br)cc1/C=C1/SC([N-]C(C)=O)=NC1=O ZINC000109341349 569860469 /nfs/dbraw/zinc/86/04/69/569860469.db2.gz SYEHAJNLYDKEJJ-QGOAFFKASA-N -1 3 453.402 5.295 40 30 JKEBHM N#C[C@@H]1c2ccccc2O[C@H](c2ccccc2[O-])N1c1ccc(I)cc1 ZINC000111917698 569861112 /nfs/dbraw/zinc/86/11/12/569861112.db2.gz OGLXUDHWPQQVJF-WIYYLYMNSA-N -1 3 454.267 5.159 40 30 JKEBHM COc1cc(-c2nc3ccccn3c2/N=C/c2ccc(-c3ccc([N+](=O)[O-])c(C)c3)o2)ccc1[O-] ZINC000166764292 569868066 /nfs/dbraw/zinc/86/80/66/569868066.db2.gz OLHPHTFYPUQHQR-JFLMPSFJSA-N -1 3 468.469 5.943 40 30 JKEBHM CCOc1cc(/C=N\[O-])cc(I)c1OCc1ccc(Cl)cc1Cl ZINC000216826031 569879584 /nfs/dbraw/zinc/87/95/84/569879584.db2.gz BYHMGFVLYRNVNI-ZBKNUEDVSA-N -1 3 466.102 5.384 40 30 JKEBHM Cc1cc(S(=O)(=O)[N-]c2ccc(Cl)cc2)ccc1OCC(=O)Nc1ccc(C2(C#N)CC2)cc1 ZINC000222801742 569891447 /nfs/dbraw/zinc/89/14/47/569891447.db2.gz CLJLLWXXLWENGJ-UHFFFAOYSA-N -1 3 495.988 5.022 40 30 JKEBHM C=CCn1c(SCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)nnc1-c1ccccc1[O-] ZINC000408600267 569968444 /nfs/dbraw/zinc/96/84/44/569968444.db2.gz XWMKTRCSFHOEPE-UHFFFAOYSA-N -1 3 483.597 5.695 40 30 JKEBHM C=CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3cccc(Cl)c3Cl)cc2)cc1 ZINC000408678058 570011066 /nfs/dbraw/zinc/01/10/66/570011066.db2.gz DVHQJQYBQNIAMW-UHFFFAOYSA-N -1 3 477.369 5.611 40 30 JKEBHM N#Cc1c(/N=C/c2ccc([O-])cc2O)oc(-c2ccc3c(c2)OCO3)c1-c1ccc2c(c1)OCO2 ZINC000408719684 570026351 /nfs/dbraw/zinc/02/63/51/570026351.db2.gz PDORGIJKUFWUKW-IPBVOBEMSA-N -1 3 468.421 5.104 40 30 JKEBHM [O-]c1ccc(Br)cc1/C=N/c1c(-c2ccco2)nc2ccc(Br)cn21 ZINC000408721139 570026721 /nfs/dbraw/zinc/02/67/21/570026721.db2.gz LCWCRURYNVLVDM-ZVBGSRNCSA-N -1 3 461.113 5.576 40 30 JKEBHM COc1cc(-c2nc3ccc(Br)cn3c2/N=C/c2cccc([N+](=O)[O-])c2)ccc1[O-] ZINC000408721760 570027003 /nfs/dbraw/zinc/02/70/03/570027003.db2.gz YEAGRJMSCLYCCE-FOKLQQMPSA-N -1 3 467.279 5.137 40 30 JKEBHM COc1ccc(-c2oc(/N=C/c3ccc([O-])c(OC)c3)c(C#N)c2-c2ccc(OC)cc2)cc1 ZINC000408724871 570027931 /nfs/dbraw/zinc/02/79/31/570027931.db2.gz MMABPMHZVBHSTN-MUFRIFMGSA-N -1 3 454.482 5.967 40 30 JKEBHM Cc1ccc(/N=C2\S/C(=C\c3c([O-])ccc4ccccc43)C(=O)N2c2ccc(C)cc2)cc1 ZINC000408726007 570028103 /nfs/dbraw/zinc/02/81/03/570028103.db2.gz NZVQUDWMQMGRHO-DADJGAKYSA-N -1 3 450.563 6.971 40 30 JKEBHM Cc1sc2nc(-c3ccc(OCc4ccccc4C#N)c(Br)c3)[n-]c(=O)c2c1C ZINC000408733831 570029905 /nfs/dbraw/zinc/02/99/05/570029905.db2.gz AVAFILOHPGTURB-UHFFFAOYSA-N -1 3 466.360 5.894 40 30 JKEBHM CCOC(=O)c1ccc(-n2c(-c3ccccc3)cc(/C=N/c3ccccc3[O-])c2-c2ccccc2)cc1 ZINC000408739564 570031555 /nfs/dbraw/zinc/03/15/55/570031555.db2.gz CRIUYZUQIBULBM-STKMKYKTSA-N -1 3 486.571 7.444 40 30 JKEBHM CCOc1ccc(-n2c(-c3ccccc3)cc(/C=N/c3ccccc3[O-])c2-c2ccccc2)cc1 ZINC000408741303 570032310 /nfs/dbraw/zinc/03/23/10/570032310.db2.gz IHHFLKYULXRTEU-WEMUVCOSSA-N -1 3 458.561 7.666 40 30 JKEBHM COc1cc(/C=C2/SC(=Nc3ccc(Cl)c(Cl)c3)NC2=O)cc(Br)c1[O-] ZINC000408749707 570033701 /nfs/dbraw/zinc/03/37/01/570033701.db2.gz SAHDCWXEPZQENH-MKMNVTDBSA-N -1 3 474.163 5.362 40 30 JKEBHM Cc1cc(N=C2NC(=O)/C(=C\c3c([O-])ccc4ccccc43)S2)cc(C)c1Br ZINC000408759831 570036573 /nfs/dbraw/zinc/03/65/73/570036573.db2.gz MLWPWSVSDYGGJB-YBFXNURJSA-N -1 3 453.361 5.816 40 30 JKEBHM COc1cc(/C=N\c2sc3c(c2C(=O)NCc2ccccc2)CCCC3)cc(Br)c1[O-] ZINC000408775886 570040173 /nfs/dbraw/zinc/04/01/73/570040173.db2.gz WAIPSWZATQHBTN-VYYCAZPPSA-N -1 3 499.430 5.784 40 30 JKEBHM COc1cc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CCCC3)cc(Br)c1[O-] ZINC000408851555 570055653 /nfs/dbraw/zinc/05/56/53/570055653.db2.gz LDVUYGULSDOCRI-MXAYSNPKSA-N -1 3 485.403 6.107 40 30 JKEBHM O=C1/C(=C/c2ccc([O-])c(I)c2)S/C(=N\c2ccccc2)N1c1ccccc1 ZINC000408904827 570070379 /nfs/dbraw/zinc/07/03/79/570070379.db2.gz PDYVTXLHMKRMMR-NJMAKWBESA-N -1 3 498.345 5.805 40 30 JKEBHM CCN1C(=O)/C(=C\c2cc(Br)c([O-])c(OC)c2)S/C1=N\c1c(C)cccc1C ZINC000408905603 570070510 /nfs/dbraw/zinc/07/05/10/570070510.db2.gz BNPCXXSAFWWNSW-ZRXYRDEMSA-N -1 3 461.381 5.404 40 30 JKEBHM CCOc1cc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CCCC3)cc(Br)c1[O-] ZINC000408907286 570071100 /nfs/dbraw/zinc/07/11/00/570071100.db2.gz ANILOXXHAUYMFM-WGARJPEWSA-N -1 3 499.430 6.497 40 30 JKEBHM COc1cc(/C=C2/S/C(=N\c3ccccc3)N(C(C)C)C2=O)cc(I)c1[O-] ZINC000408910482 570072522 /nfs/dbraw/zinc/07/25/22/570072522.db2.gz WUCXSQMCKXACNV-SLHJDRLVSA-N -1 3 494.354 5.018 40 30 JKEBHM CCOc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C3CCCCC3)C2=O)cc(Cl)c1[O-] ZINC000408911568 570072919 /nfs/dbraw/zinc/07/29/19/570072919.db2.gz KCQPOURLQVUUTM-NUVWRXCPSA-N -1 3 471.022 6.689 40 30 JKEBHM CCOc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(CCc3ccccc3)C2=O)cc(Cl)c1[O-] ZINC000408913007 570073840 /nfs/dbraw/zinc/07/38/40/570073840.db2.gz OYWICCVQVIDHOW-XGMHSBOJSA-N -1 3 493.028 6.599 40 30 JKEBHM O=C1/C(=C/c2cc(Br)ccc2[O-])S/C(=N\c2ccccc2)N1Cc1ccco1 ZINC000408918661 570076254 /nfs/dbraw/zinc/07/62/54/570076254.db2.gz NJJQHLUQDRSMOZ-RINAVELBSA-N -1 3 455.333 5.552 40 30 JKEBHM Cc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(/N=C/c3cc(Br)ccc3[O-])cc1)N2 ZINC000408939506 570082302 /nfs/dbraw/zinc/08/23/02/570082302.db2.gz MULYZPRNEWXTIM-KHPGZEOPSA-N -1 3 459.387 7.040 40 30 JKEBHM O=C1NC(=Nc2cccc(Cl)c2Cl)S/C1=C/c1ccc([O-])c(I)c1 ZINC000408963949 570086822 /nfs/dbraw/zinc/08/68/22/570086822.db2.gz DVZBSVGRTRSQAC-NTUHNPAUSA-N -1 3 491.137 5.195 40 30 JKEBHM CCN1C(=O)/C(=C/c2ccc([O-])c(I)c2)SC1=Nc1ccc(Cl)cc1 ZINC000408964935 570087106 /nfs/dbraw/zinc/08/71/06/570087106.db2.gz UDXNSGWSYTZNJL-RVROMCMOSA-N -1 3 484.746 5.274 40 30 JKEBHM COc1cc(-c2nc3ccccn3c2/N=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)ccc1[O-] ZINC000408974971 570089572 /nfs/dbraw/zinc/08/95/72/570089572.db2.gz GZQUFRLWNVUJRA-CCVNUDIWSA-N -1 3 478.335 7.033 40 30 JKEBHM COc1cc(/C=N/c2sc3c(c2C(=O)NCc2ccccc2)CCCC3)cc(OC)c1[O-] ZINC000408984243 570091734 /nfs/dbraw/zinc/09/17/34/570091734.db2.gz METFPUCKXBZPEH-JFLMPSFJSA-N -1 3 450.560 5.030 40 30 JKEBHM COc1cc(-c2nc3cc(C)ccn3c2/N=C/c2ccc(-c3cc(C)c(C)c([N+](=O)[O-])c3)o2)ccc1[O-] ZINC000408989485 570093459 /nfs/dbraw/zinc/09/34/59/570093459.db2.gz UIYMFHZOXUUNKH-WKULSOCRSA-N -1 3 496.523 6.560 40 30 JKEBHM CCOC(=O)C1=C(Nc2ccccc2)SC(=Cc2cc(OCC)c([O-])cc2Br)C1=O ZINC000408999528 570095997 /nfs/dbraw/zinc/09/59/97/570095997.db2.gz UUZUYXKPZBGGSC-WQRHYEAKSA-N -1 3 490.375 5.097 40 30 JKEBHM C=CCc1cc(/C=N/c2sc3c(c2C(=O)NC2CCCCC2)CCCC3)cc(OCC)c1[O-] ZINC000409001283 570096473 /nfs/dbraw/zinc/09/64/73/570096473.db2.gz OULZEIMCARCQGM-OGLMXYFKSA-N -1 3 466.647 6.273 40 30 JKEBHM Cc1cccc(NC(=O)c2c(/N=C/c3c([O-])ccc4ccccc43)sc3c2CCCCCC3)c1C ZINC000409011154 570099614 /nfs/dbraw/zinc/09/96/14/570099614.db2.gz DWOBWCNHGNSGTK-FDAWAROLSA-N -1 3 482.649 7.886 40 30 JKEBHM COc1cc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CC[C@H](C(C)(C)C)C3)cc(Cl)c1[O-] ZINC000409093381 570125586 /nfs/dbraw/zinc/12/55/86/570125586.db2.gz ZIUKLLKKVKAOBP-LAWDAALWSA-N -1 3 497.060 7.270 40 30 JKEBHM [O-]c1ccc(/N=C/c2ccc(OCc3ccc(Br)cc3Br)cc2)cc1 ZINC000409183290 570160127 /nfs/dbraw/zinc/16/01/27/570160127.db2.gz AJCTZBSYXPPFAT-FSJBWODESA-N -1 3 461.153 6.247 40 30 JKEBHM O=c1c2ccccc2nc(-c2cc3cc(Cl)ccc3o2)n1N=Cc1c([O-])ccc2ccccc21 ZINC000409278160 570190290 /nfs/dbraw/zinc/19/02/90/570190290.db2.gz DODOAZLEYXSQLA-UHFFFAOYSA-N -1 3 465.896 6.204 40 30 JKEBHM CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(N(C)C)cc2[O-])cc1C(C)C ZINC000409285048 570192239 /nfs/dbraw/zinc/19/22/39/570192239.db2.gz VYNDGGNLYQVWNK-UHFFFAOYSA-N -1 3 484.600 5.548 40 30 JKEBHM COc1cc(C=Nn2c(=O)c3ccccc3nc2-c2cc3ccccc3o2)cc(Br)c1[O-] ZINC000409296933 570195711 /nfs/dbraw/zinc/19/57/11/570195711.db2.gz UYCCIZJJLRUPNL-UHFFFAOYSA-N -1 3 490.313 5.169 40 30 JKEBHM CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1c([O-])ccc2ccccc21 ZINC000409307452 570198385 /nfs/dbraw/zinc/19/83/85/570198385.db2.gz UXCXSWXLMVGPKP-UHFFFAOYSA-N -1 3 450.336 5.198 40 30 JKEBHM COc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C2CCCCC2)cc(Cl)c1[O-] ZINC000409309316 570198812 /nfs/dbraw/zinc/19/88/12/570198812.db2.gz FKBSHLJMFVCESZ-UHFFFAOYSA-N -1 3 490.785 5.457 40 30 JKEBHM CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1c([O-])ccc2ccccc21 ZINC000409314787 570199945 /nfs/dbraw/zinc/19/99/45/570199945.db2.gz HKYAZKCSCMKDPS-AWEZNQCLSA-N -1 3 450.336 5.414 40 30 JKEBHM CCOc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2[C@H](C)CC)cc(Cl)c1[O-] ZINC000409320043 570200998 /nfs/dbraw/zinc/20/09/98/570200998.db2.gz BEBHQOXSIOXKAB-GFCCVEGCSA-N -1 3 478.774 5.312 40 30 JKEBHM CC(C)(C)[C@@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)C=Cc3ccc(-c4ccccc4)o3)sc2C1 ZINC000408571358 570204720 /nfs/dbraw/zinc/20/47/20/570204720.db2.gz AKBBOZUWDYJWAT-GPZRYRNASA-N -1 3 489.666 6.557 40 30 JKEBHM CC(C)(C)[C@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)C=Cc3ccc(-c4ccccc4)o3)sc2C1 ZINC000408571348 570204746 /nfs/dbraw/zinc/20/47/46/570204746.db2.gz AKBBOZUWDYJWAT-BJRSVTDJSA-N -1 3 489.666 6.557 40 30 JKEBHM COc1cc(Br)cc(/C=N/c2cccc(-c3nc4cc(C)cc(C)c4o3)c2)c1[O-] ZINC000003094527 194225034 /nfs/dbraw/zinc/22/50/34/194225034.db2.gz DHZIBSLRZQKCQE-BRJLIKDPSA-N -1 3 451.320 6.339 40 30 JKEBHM CCCCCCCn1c2ccccc2nc1/N=C/c1c([O-])ccc2cc(Br)ccc21 ZINC000003173906 194234427 /nfs/dbraw/zinc/23/44/27/194234427.db2.gz BOANZMCHWBCNPE-WPWMEQJKSA-N -1 3 464.407 7.379 40 30 JKEBHM CCOc1cc(Br)cc(/C=N/c2ccc3oc(-c4ccc(C)c(C)c4)nc3c2)c1[O-] ZINC000003190965 194236855 /nfs/dbraw/zinc/23/68/55/194236855.db2.gz KHFJJJHGXGGRJI-LGJNPRDNSA-N -1 3 465.347 6.729 40 30 JKEBHM CCOc1cc(Br)cc(/C=N/c2ccc(-c3nc4cc(C)ccc4o3)cc2C)c1[O-] ZINC000003206370 194238904 /nfs/dbraw/zinc/23/89/04/194238904.db2.gz RAKQKGIVBKUMAE-LGJNPRDNSA-N -1 3 465.347 6.729 40 30 JKEBHM CCOc1cc(/C=C2\S/C(=N/c3cc(Cl)ccc3C)NC2=O)cc(Br)c1[O-] ZINC000059224353 195395377 /nfs/dbraw/zinc/39/53/77/195395377.db2.gz GCYBFRAWYPRQHS-PXNMLYILSA-N -1 3 467.772 5.407 40 30 JKEBHM COc1cc(/C=C2\S/C(=N/c3cc(Cl)ccc3C)NC2=O)cc(Br)c1[O-] ZINC000059224270 195395403 /nfs/dbraw/zinc/39/54/03/195395403.db2.gz NOZNXNHTTJJXNI-CHHVJCJISA-N -1 3 453.745 5.017 40 30 JKEBHM CC(C)(C)c1cc(Br)cc(/C=N/c2ccc([N+](=O)[O-])cc2Br)c1[O-] ZINC000006075295 518990199 /nfs/dbraw/zinc/99/01/99/518990199.db2.gz XHOOLYAZNOWNFN-AWQFTUOYSA-N -1 3 456.134 5.874 40 30 JKEBHM CC(C)(C)c1ccc(-c2nc3cc(/N=C/c4cc(Cc5ccccc5Cl)ccc4[O-])ccc3o2)cc1 ZINC000016323285 519009624 /nfs/dbraw/zinc/00/96/24/519009624.db2.gz UKIKWLJSYNPWQC-HNSNBQBZSA-N -1 3 495.022 8.493 40 30 JKEBHM CCOc1cc(/C=C2/S/C(=N/c3ccccc3Cl)NC2=O)cc(Br)c1[O-] ZINC000009235050 520625134 /nfs/dbraw/zinc/62/51/34/520625134.db2.gz DKDPCISGJVDACW-OQLLNIDSSA-N -1 3 453.745 5.098 40 30 JKEBHM CCOc1cc(Br)c(Br)c(/C=N/c2ccc(Nc3ccccc3)cc2)c1[O-] ZINC000003035766 520649604 /nfs/dbraw/zinc/64/96/04/520649604.db2.gz BNHYDOWWYKKGHZ-ZMOGYAJESA-N -1 3 490.195 6.810 40 30 JKEBHM CCOc1cc(Br)cc(/C=N/c2ccc3oc(-c4ccc5ccccc5c4)nc3c2)c1[O-] ZINC000003139413 520650497 /nfs/dbraw/zinc/65/04/97/520650497.db2.gz MEVWZBRYZULKQR-RWPZCVJISA-N -1 3 487.353 7.265 40 30 JKEBHM CCOc1cc(Br)cc(/C=N/c2ccc(NC(=O)c3cc4ccccc4o3)c(C)c2)c1[O-] ZINC000032114616 520651679 /nfs/dbraw/zinc/65/16/79/520651679.db2.gz XJGUGTDZEZZLSX-MZJWZYIUSA-N -1 3 493.357 6.611 40 30 JKEBHM CCOc1cc(Br)cc(/C=N/c2cc(C(F)(F)F)ccc2N2CCOCC2)c1[O-] ZINC000016688199 520652095 /nfs/dbraw/zinc/65/20/95/520652095.db2.gz BEEPHMGZPUFUFP-BRJLIKDPSA-N -1 3 473.289 5.159 40 30 JKEBHM COc1c(Cl)cc(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@@H](C)C3)cc1Cl ZINC000022536039 521835483 /nfs/dbraw/zinc/83/54/83/521835483.db2.gz HMAIHOQBRGRALG-SECBINFHSA-N -1 3 454.404 5.187 40 30 JKEBHM COc1cc(Br)cc(/C=N/c2cc(-c3nc4ccc(C)cc4o3)ccc2C)c1[O-] ZINC000003034024 522024396 /nfs/dbraw/zinc/02/43/96/522024396.db2.gz UPZLVUJVOYVUMC-BRJLIKDPSA-N -1 3 451.320 6.339 40 30 JKEBHM CCn1c2cc(Br)c(Br)cc2nc1/N=C/c1ccc2ccccc2c1[O-] ZINC000016162790 523255171 /nfs/dbraw/zinc/25/51/71/523255171.db2.gz SBHIKISGRSCZEW-FOKLQQMPSA-N -1 3 473.168 6.191 40 30 JKEBHM COc1ccc(Br)c(/C=N/c2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)c1[O-] ZINC000003139372 523478481 /nfs/dbraw/zinc/47/84/81/523478481.db2.gz QLRIVSGEEBNXEJ-JFLMPSFJSA-N -1 3 481.390 6.464 40 30 JKEBHM C[C@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)c3ccc(-c4ccc(Cl)cc4)o3)sc2C1 ZINC000022562302 524431706 /nfs/dbraw/zinc/43/17/06/524431706.db2.gz RDTZJOXMOPXLRY-LBPRGKRZSA-N -1 3 455.992 5.785 40 30 JKEBHM C[C@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)c3cccc4c(Br)cccc34)sc2C1 ZINC000022741555 524432056 /nfs/dbraw/zinc/43/20/56/524432056.db2.gz OAOMXFYRNOSAIM-LBPRGKRZSA-N -1 3 484.444 5.787 40 30 JKEBHM C[C@@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)c3cccc(OCc4ccccc4)c3)sc2C1 ZINC000022569414 524721740 /nfs/dbraw/zinc/72/17/40/524721740.db2.gz YXWPFNWGTVRMMX-MRXNPFEDSA-N -1 3 461.612 5.450 40 30 JKEBHM Cn1c2cc(Br)c(Br)cc2nc1/N=C/c1c([O-])ccc2ccccc21 ZINC000016363843 527094848 /nfs/dbraw/zinc/09/48/48/527094848.db2.gz VVRFJRGZHWCJIC-LSHDLFTRSA-N -1 3 459.141 5.708 40 30 JKEBHM O=[N+]([O-])c1ccc(-c2sc(/N=C/c3c([O-])ccc4ccccc43)nc2-c2ccc(Cl)cc2)cc1 ZINC000015133713 527343928 /nfs/dbraw/zinc/34/39/28/527343928.db2.gz VSZBKJFQQPLBTE-RWPZCVJISA-N -1 3 485.952 7.648 40 30 JKEBHM O=[N+]([O-])c1ccc(CSc2nnc([N-][NH+]=Cc3ccccc3OCc3ccccc3Cl)[n-]2)cc1 ZINC000009695148 527354535 /nfs/dbraw/zinc/35/45/35/527354535.db2.gz GNBPOGNCHAZSQI-DHRITJCHSA-N -1 3 494.964 5.684 40 30 JKEBHM COc1cc(Br)cc(/C=N/c2ccc3oc(-c4ccc(N(C)C)cc4)nc3c2)c1[O-] ZINC000000826377 553788288 /nfs/dbraw/zinc/78/82/88/553788288.db2.gz NOVYSOQTEADQNY-DHRITJCHSA-N -1 3 466.335 5.788 40 30 JKEBHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccccc4s3)[C@@H]2c2ccc3c(c2)OCO3)cc1 ZINC000006406782 554533701 /nfs/dbraw/zinc/53/37/01/554533701.db2.gz KDDIIWGMQOXPBG-JOCHJYFZSA-N -1 3 470.506 5.116 40 30 JKEBHM CC(C)Oc1cccc(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)c1 ZINC000008831568 554722726 /nfs/dbraw/zinc/72/27/26/554722726.db2.gz DWHXLGKPBMKGEY-MRXNPFEDSA-N -1 3 455.649 5.685 40 30 JKEBHM CCCOc1cccc(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)c1 ZINC000008831567 554722753 /nfs/dbraw/zinc/72/27/53/554722753.db2.gz VERCDXIJYOKHEV-INIZCTEOSA-N -1 3 455.649 5.686 40 30 JKEBHM CCCOc1cccc(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)c1 ZINC000008831566 554722767 /nfs/dbraw/zinc/72/27/67/554722767.db2.gz VERCDXIJYOKHEV-MRXNPFEDSA-N -1 3 455.649 5.686 40 30 JKEBHM CC(C)COc1ccc(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cc1 ZINC000008831574 554722970 /nfs/dbraw/zinc/72/29/70/554722970.db2.gz BXJCHZKFIYNINX-QGZVFWFLSA-N -1 3 469.676 5.932 40 30 JKEBHM CC(C)COc1ccc(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cc1 ZINC000008831575 554722982 /nfs/dbraw/zinc/72/29/82/554722982.db2.gz BXJCHZKFIYNINX-KRWDZBQOSA-N -1 3 469.676 5.932 40 30 JKEBHM CC(C)(C)[C@H]1CCc2c(C#N)c([N-]C(=O)c3ccc(-c4ccc(Cl)cc4Cl)o3)sc2C1 ZINC000008832424 554726585 /nfs/dbraw/zinc/72/65/85/554726585.db2.gz PRSDEBMAYROYFY-ZDUSSCGKSA-N -1 3 473.425 7.590 40 30 JKEBHM CC(C)(C)[C@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)c3ccc(Br)cc3)sc2C1 ZINC000008896367 554786101 /nfs/dbraw/zinc/78/61/01/554786101.db2.gz KQAZPBAHWGTQIY-ZDUSSCGKSA-N -1 3 476.465 5.660 40 30 JKEBHM CC(C)(C)[C@@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)C(c3ccccc3)c3ccccc3)sc2C1 ZINC000008896411 554786108 /nfs/dbraw/zinc/78/61/08/554786108.db2.gz VOVULGORPXFVRW-HXUWFJFHSA-N -1 3 487.694 6.416 40 30 JKEBHM COc1cc2ccccc2cc1C(=O)NC(=S)[N-]c1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2 ZINC000008896406 554786116 /nfs/dbraw/zinc/78/61/16/554786116.db2.gz WMSLSOLADVKPEM-KRWDZBQOSA-N -1 3 477.655 6.059 40 30 JKEBHM CC(C)(C)[C@@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)c3ccc(-c4ccccc4)cc3)sc2C1 ZINC000008896421 554786123 /nfs/dbraw/zinc/78/61/23/554786123.db2.gz BWRQXVVTRBQWPT-HXUWFJFHSA-N -1 3 473.667 6.565 40 30 JKEBHM O=C1[N-]/C(=N\N=C\c2cccc(Oc3ccccc3)c2)S[C@@H]1Cc1ccc(SC(F)F)cc1 ZINC000013305964 555374982 /nfs/dbraw/zinc/37/49/82/555374982.db2.gz NGCVZYXZHKUIRI-VJWWNUEDSA-N -1 3 483.565 5.958 40 30 JKEBHM CCOc1cc(Br)cc(C=NNC(=Nc2ccccc2C)c2ccccn2)c1[O-] ZINC000013549341 555490753 /nfs/dbraw/zinc/49/07/53/555490753.db2.gz VMZIFZNZKOHYIM-AFUMVMLFSA-N -1 3 453.340 5.150 40 30 JKEBHM COc1ccc(/C=N/c2nc(-c3ccc(Cl)cc3)c(-c3ccc([N+](=O)[O-])cc3)s2)c([O-])c1 ZINC000019894554 555532953 /nfs/dbraw/zinc/53/29/53/555532953.db2.gz POPXBUMFCJHSDO-DHRITJCHSA-N -1 3 465.918 6.504 40 30 JKEBHM Cc1ccc(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cc1[N+](=O)[O-] ZINC000014271527 555766653 /nfs/dbraw/zinc/76/66/53/555766653.db2.gz QBWJJNLGKHEDIC-CQSZACIVSA-N -1 3 456.593 5.114 40 30 JKEBHM Cc1ccc(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cc1[N+](=O)[O-] ZINC000014271525 555766688 /nfs/dbraw/zinc/76/66/88/555766688.db2.gz QBWJJNLGKHEDIC-AWEZNQCLSA-N -1 3 456.593 5.114 40 30 JKEBHM N#Cc1c2c(sc1[N-]C(=S)NC(=O)c1ccc(-c3ccc(Cl)cc3Cl)o1)CCCC2 ZINC000014274122 555775975 /nfs/dbraw/zinc/77/59/75/555775975.db2.gz RAWBFWGYGFUJTB-UHFFFAOYSA-N -1 3 476.410 6.192 40 30 JKEBHM Cc1sc([N-]C(=S)NC(=O)C=Cc2ccc(-c3cc(Cl)cc(Cl)c3)o2)c(C#N)c1C ZINC000014276425 555783624 /nfs/dbraw/zinc/78/36/24/555783624.db2.gz CCJWIKTZTDXXAU-GQCTYLIASA-N -1 3 476.410 6.330 40 30 JKEBHM O=[N+]([O-])c1ccc(-c2sc(/N=C/c3cccc4cccc([O-])c34)nc2-c2ccc(Cl)cc2)cc1 ZINC000014406337 555808249 /nfs/dbraw/zinc/80/82/49/555808249.db2.gz KQJULRBEHDYNTR-RWPZCVJISA-N -1 3 485.952 7.648 40 30 JKEBHM CC[C@H](C)c1ccc2oc(-c3ccc(/N=C/c4cc(Br)cc(OC)c4[O-])cc3)nc2c1 ZINC000022715780 555947484 /nfs/dbraw/zinc/94/74/84/555947484.db2.gz ROHMCJHBGLOHKC-FYDYWCEBSA-N -1 3 479.374 7.236 40 30 JKEBHM Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)[N-]c3sc4c(c3C#N)CC[C@@H](C)C4)o2)cc1Cl ZINC000022755782 555953665 /nfs/dbraw/zinc/95/36/65/555953665.db2.gz AGAFYPORFIVCTA-DNGMOHDESA-N -1 3 496.057 6.493 40 30 JKEBHM CCCCc1ccc(/N=C/c2c([O-])c(OCC)cc(Br)c2Br)cc1 ZINC000016639547 556149771 /nfs/dbraw/zinc/14/97/71/556149771.db2.gz NORVMCCOCSUXED-WSDLNYQXSA-N -1 3 455.190 6.409 40 30 JKEBHM O=C1[C@@H](/N=C/c2c([O-])ccc3ccccc32)CON1C(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000016918344 556180311 /nfs/dbraw/zinc/18/03/11/556180311.db2.gz FGRZFKGEODEVSX-QXNHYZTASA-N -1 3 498.582 6.099 40 30 JKEBHM [O-]c1ccc(Br)cc1/C=N/c1c2cc(Br)ccc2oc1NC1CCCCC1 ZINC000017222211 556242841 /nfs/dbraw/zinc/24/28/41/556242841.db2.gz DAWWAPUPNAZLOX-WYMPLXKRSA-N -1 3 492.211 7.159 40 30 JKEBHM COc1cc(-c2c(-c3ccc(O)c(OC)c3)oc(/C=N/c3ccccc3)c2[N+](=O)[O-])ccc1[O-] ZINC000017221951 556242897 /nfs/dbraw/zinc/24/28/97/556242897.db2.gz RTEJNTMHKKJOBQ-VULFUBBASA-N -1 3 460.442 5.701 40 30 JKEBHM [O-]c1ccc2ccccc2c1/C=N/c1ccc2nc(SCc3c(Cl)cccc3Cl)sc2c1 ZINC000059461270 569604204 /nfs/dbraw/zinc/60/42/04/569604204.db2.gz ZLBRKYURSUFNOV-XODNFHPESA-N -1 3 495.456 8.505 40 30 JKEBHM [O-]c1ccc(Br)cc1CN=Nc1nc(-c2ccccc2)c(-c2ccc(Cl)cc2)s1 ZINC000059475139 569604615 /nfs/dbraw/zinc/60/46/15/569604615.db2.gz NXNJHLHPKXWFAM-DHRITJCHSA-N -1 3 484.806 7.045 40 30 JKEBHM [O-]c1ccc(Br)cc1CN=Nc1nc(-c2ccccc2)c(-c2ccccc2)s1 ZINC000059475154 569604642 /nfs/dbraw/zinc/60/46/42/569604642.db2.gz YPSPDFYGBWCCPC-ZVHZXABRSA-N -1 3 450.361 6.391 40 30 JKEBHM CCCCCCCCCCCCCCCCCOC(=O)c1ccc(/C=N/c2ccc(F)cc2)c([O-])c1 ZINC000068603584 569691480 /nfs/dbraw/zinc/69/14/80/569691480.db2.gz HWUMPHOIQYGARO-INKHBPHZSA-N -1 3 497.695 9.310 40 30 JKEBHM CCCCCCCCCCCCCC(=O)Oc1ccc(/C=N/c2cccc(Cl)c2)c([O-])c1 ZINC000068603671 569691558 /nfs/dbraw/zinc/69/15/58/569691558.db2.gz YKQRBXKXKPQLBD-XHLNEMQHSA-N -1 3 458.042 8.403 40 30 JKEBHM CCOc1cc(Br)c(Br)c(/C=N/c2ccc(NC(C)=O)cc2)c1[O-] ZINC000098085887 569750366 /nfs/dbraw/zinc/75/03/66/569750366.db2.gz YDFUFFJFCBJFJC-AWQFTUOYSA-N -1 3 456.134 5.025 40 30 JKEBHM C[C@H](Sc1nc2ccc(/N=C/c3c([O-])ccc4ccccc43)cc2s1)C(=O)Nc1nccs1 ZINC000100097272 569752874 /nfs/dbraw/zinc/75/28/74/569752874.db2.gz FKZRFGMNDLYFFA-JUCPORTRSA-N -1 3 490.635 6.482 40 30 JKEBHM CC(C)[C@H]1[N-]C(=O)O[C@H]1CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000100251426 569756310 /nfs/dbraw/zinc/75/63/10/569756310.db2.gz KIONFYCZIQVYKJ-NKWVEPMBSA-N -1 3 475.245 5.638 40 30 JKEBHM CC[C@H](C)c1ccc2oc(-c3ccc(/N=C\c4cc(Br)cc(C)c4[O-])cc3)nc2c1 ZINC000100953495 569777772 /nfs/dbraw/zinc/77/77/72/569777772.db2.gz QSKGIYXYULYGAZ-JIAMHWFNSA-N -1 3 463.375 7.535 40 30 JKEBHM CCCCCCCCCCCCS(=O)(=O)[N-]c1ccc(Cl)cc1/C(=N/O)c1ccccc1 ZINC000100959433 569777877 /nfs/dbraw/zinc/77/78/77/569777877.db2.gz HNIXAJBSBGZOPW-IMVLJIQESA-N -1 3 479.086 7.229 40 30 JKEBHM O=C1N=C(N2N=C(c3ccccc3)C[C@@H]2c2ccccc2[O-])/C(=N/Nc2ccc(Cl)cc2)S1 ZINC000036633744 569779437 /nfs/dbraw/zinc/77/94/37/569779437.db2.gz ZTNHUUGORXJTPZ-QQKBAMFOSA-N -1 3 475.961 5.888 40 30 JKEBHM COc1cc(Br)cc(/C=N/c2ccc(N3C(=O)c4ccccc4C3=O)cc2Cl)c1[O-] ZINC000038162642 569799793 /nfs/dbraw/zinc/79/97/93/569799793.db2.gz LJMFQSZHFHIBQG-OPEKNORGSA-N -1 3 485.721 5.368 40 30 JKEBHM C=CCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nnc1-c1cc(Br)ccc1[O-] ZINC000038173181 569799983 /nfs/dbraw/zinc/79/99/83/569799983.db2.gz UPLOPNAEAPGGID-UHFFFAOYSA-N -1 3 497.777 5.123 40 30 JKEBHM CCOc1cc(Br)cc(/C=N/c2cccc(-c3nc4cc([C@@H](C)CC)ccc4o3)c2)c1[O-] ZINC000038180027 569800202 /nfs/dbraw/zinc/80/02/02/569800202.db2.gz PMZQXGVVOIBTOB-SSVJFZKPSA-N -1 3 493.401 7.626 40 30 JKEBHM CCOc1cc(Br)c(Br)c(/C=N/c2ccccc2[C@H](C)CC)c1[O-] ZINC000038179984 569800219 /nfs/dbraw/zinc/80/02/19/569800219.db2.gz VOTUZVLGGIQKBK-VTGBELTLSA-N -1 3 455.190 6.580 40 30 JKEBHM Cc1ccc(-c2nc3cc(/N=C/c4cc(Cc5ccccc5Cl)ccc4[O-])ccc3o2)cc1C ZINC000038182156 569800459 /nfs/dbraw/zinc/80/04/59/569800459.db2.gz KHGJWHYOWIRGGD-KBVAKVRCSA-N -1 3 466.968 7.812 40 30 JKEBHM COc1ccccc1N=C1C=C([N-]S(=O)(=O)c2ccc(Cl)c(C)c2)c2ccccc2C1=O ZINC000102629346 569814711 /nfs/dbraw/zinc/81/47/11/569814711.db2.gz YZNFUPHFQJEONK-MEFGMAGPSA-N -1 3 466.946 5.027 40 30 JKEBHM CCOc1cccc(/C=N/c2nc(-c3cccc(/N=C/c4cccc(OCC)c4O)c3)cs2)c1[O-] ZINC000102933866 569829228 /nfs/dbraw/zinc/82/92/28/569829228.db2.gz KWSLZUGOYXMNSI-QSXCDPBRSA-N -1 3 487.581 6.520 40 30 JKEBHM CCCCCCCCCCCCCCCCS(=O)(=O)[N-]/N=C/c1ccc(NC(C)=O)cc1 ZINC000104082437 569840515 /nfs/dbraw/zinc/84/05/15/569840515.db2.gz JWCJEPKTCVGNHF-XTCLZLMSSA-N -1 3 465.704 6.380 40 30 JKEBHM CC(C)=CCc1c(C)cc2cc3c(c([O-])c2c1O)C(=O)CC(=O)[C@]3(CC=C(C)C)C/C=C(/C)CO ZINC000104240424 569843838 /nfs/dbraw/zinc/84/38/38/569843838.db2.gz SGUDGTARBCYZOQ-FOWVMALQSA-N -1 3 476.613 6.629 40 30 JKEBHM CCOc1cc(C=C2CCC(C(=O)C(F)(F)F)=C2[O-])ccc1OCc1ccccc1Cl ZINC000110312614 569860725 /nfs/dbraw/zinc/86/07/25/569860725.db2.gz AFFSFTSQHPMQOY-JLWZUKIZSA-N -1 3 452.856 6.438 40 30 JKEBHM Cc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C4(C#N)CC4)cc3)cc2)cc1Cl ZINC000222740458 569890061 /nfs/dbraw/zinc/89/00/61/569890061.db2.gz USRHCAYSLRWSSP-UHFFFAOYSA-N -1 3 495.988 5.022 40 30 JKEBHM COc1cc(-c2nc3ccc(Br)cn3c2/N=C/c2ccc(N(C)C)cc2)ccc1[O-] ZINC000408721367 570026853 /nfs/dbraw/zinc/02/68/53/570026853.db2.gz QDUBQAJSONZCDM-DHRITJCHSA-N -1 3 465.351 5.295 40 30 JKEBHM C=CCOc1c(Br)cc(-c2nc3sc(C)c(C)c3c(=O)[n-]2)cc1Br ZINC000408735467 570030280 /nfs/dbraw/zinc/03/02/80/570030280.db2.gz SJKBAWHAVFIQIZ-UHFFFAOYSA-N -1 3 470.186 5.771 40 30 JKEBHM CCOc1cc(/C=C2/SC(=Nc3cccc(Cl)c3)NC2=O)cc(Br)c1[O-] ZINC000408749529 570033552 /nfs/dbraw/zinc/03/35/52/570033552.db2.gz QHLWIOYVDMBEAG-OVCLIPMQSA-N -1 3 453.745 5.098 40 30 JKEBHM COc1cc(Br)cc(/C=N/c2sc3c(c2C(=O)NC2CCCCC2)CCCC3)c1[O-] ZINC000408819805 570051636 /nfs/dbraw/zinc/05/16/36/570051636.db2.gz RXECKVRSFJDFCF-DHRITJCHSA-N -1 3 491.451 5.917 40 30 JKEBHM C[C@@H]1CCCC[C@@H]1N1C(=O)/C(=C/c2cc(Br)ccc2[O-])S/C1=N\c1ccccc1 ZINC000408864106 570057697 /nfs/dbraw/zinc/05/76/97/570057697.db2.gz SHJVFNLTKVZEPP-SZLYMPMWSA-N -1 3 471.420 6.337 40 30 JKEBHM COc1cc(C2C3=C(CCCC3=O)N(Cc3ccccc3)C3=C2C(=O)CCC3)cc(Cl)c1[O-] ZINC000408894758 570066695 /nfs/dbraw/zinc/06/66/95/570066695.db2.gz FQVZOLDFIPIVJS-UHFFFAOYSA-N -1 3 463.961 5.668 40 30 JKEBHM COc1cc(/C=C2/S/C(=N\c3ccccc3)N([C@@H](C)c3ccccc3)C2=O)cc(Cl)c1[O-] ZINC000408905657 570070562 /nfs/dbraw/zinc/07/05/62/570070562.db2.gz BXWFIOPTLUICCW-NGRKEAKBSA-N -1 3 464.974 6.419 40 30 JKEBHM CCN1C(=O)/C(=C\c2cc(Br)c([O-])c(OC)c2)S/C1=N\c1cc(C)ccc1C ZINC000408906324 570070909 /nfs/dbraw/zinc/07/09/09/570070909.db2.gz IJTFBFOTYQMCGF-UXTWZOPHSA-N -1 3 461.381 5.404 40 30 JKEBHM CCOc1cc(/C=C2/S/C(=N\c3ccccc3)N(Cc3ccccc3)C2=O)cc(Cl)c1[O-] ZINC000408907382 570071112 /nfs/dbraw/zinc/07/11/12/570071112.db2.gz MSUYIEFGJJLNJX-NUVWRXCPSA-N -1 3 464.974 6.249 40 30 JKEBHM COc1cc(/C=C2/S/C(=N\c3ccccc3)N(CCc3ccccc3)C2=O)cc(Cl)c1[O-] ZINC000408907388 570071123 /nfs/dbraw/zinc/07/11/23/570071123.db2.gz MXIRWAXLVPQVJL-GUYNSBPLSA-N -1 3 464.974 5.901 40 30 JKEBHM CCCN1C(=O)/C(=C\c2cc(Br)c([O-])c(OCC)c2)S/C1=N\c1ccccc1 ZINC000408910145 570072193 /nfs/dbraw/zinc/07/21/93/570072193.db2.gz WMYQHRYZINJNTG-CEOOYPSPSA-N -1 3 461.381 5.567 40 30 JKEBHM O=C1/C(=C\c2cc(Br)ccc2[O-])S/C(=N\c2ccccc2)N1Cc1ccccc1 ZINC000408910234 570072352 /nfs/dbraw/zinc/07/23/52/570072352.db2.gz JAVBAZRSXPSUSK-LISDSOCTSA-N -1 3 465.372 5.959 40 30 JKEBHM CCOc1cc(/C=C2/S/C(=N\c3ccccc3)N(CCc3ccccc3)C2=O)cc(Cl)c1[O-] ZINC000408911160 570072782 /nfs/dbraw/zinc/07/27/82/570072782.db2.gz YWFSDINXMKRFRV-AQBZCYANSA-N -1 3 479.001 6.291 40 30 JKEBHM CCc1ccccc1/N=C1\S/C(=C/c2cc(Br)ccc2[O-])C(=O)N1C1CCCCC1 ZINC000408912338 570073434 /nfs/dbraw/zinc/07/34/34/570073434.db2.gz NEFMZAWJIGLDJO-GCXIQGEKSA-N -1 3 485.447 6.654 40 30 JKEBHM CCOc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C(C)C)C2=O)cc(Br)c1[O-] ZINC000408914651 570074683 /nfs/dbraw/zinc/07/46/83/570074683.db2.gz VOPKNINVPAMOMJ-RVFNTIOESA-N -1 3 475.408 5.874 40 30 JKEBHM CCCN1C2=C(C(=O)CCC2)C(c2cc(Br)c([O-])c(OCC)c2)C2=C1CCCC2=O ZINC000408920125 570076828 /nfs/dbraw/zinc/07/68/28/570076828.db2.gz HJXPBFCDJNMKOF-UHFFFAOYSA-N -1 3 474.395 5.377 40 30 JKEBHM Cc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccc(/N=C/c3cc(Br)ccc3[O-])cc1)N2 ZINC000408939508 570082362 /nfs/dbraw/zinc/08/23/62/570082362.db2.gz MULYZPRNEWXTIM-WDNMFVQISA-N -1 3 459.387 7.040 40 30 JKEBHM CCCN1C(=O)/C(=C/c2ccc([O-])c(I)c2)SC1=Nc1ccccc1 ZINC000408963031 570086594 /nfs/dbraw/zinc/08/65/94/570086594.db2.gz LPOUXPIKZGBNQM-SCWWSTLWSA-N -1 3 464.328 5.011 40 30 JKEBHM O=C(Nc1ccccc1)c1c(/N=C/c2c([O-])ccc3ccccc32)sc2c1CCCCCC2 ZINC000408969381 570088499 /nfs/dbraw/zinc/08/84/99/570088499.db2.gz MXLUMSYJAAUQAG-RDRPBHBLSA-N -1 3 454.595 7.269 40 30 JKEBHM Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(C)c1/N=C/c1c([O-])ccc2cc(Br)ccc21 ZINC000408978428 570090421 /nfs/dbraw/zinc/09/04/21/570090421.db2.gz ZUIZFLIEWGQZLB-WYMPLXKRSA-N -1 3 465.307 5.769 40 30 JKEBHM C=CCc1cc(/C=N/c2sc3c(c2C(=O)NCc2ccco2)CCCC3)cc(OCC)c1[O-] ZINC000408994980 570095206 /nfs/dbraw/zinc/09/52/06/570095206.db2.gz KDRKRUVITFYICE-RWPZCVJISA-N -1 3 464.587 5.733 40 30 JKEBHM C=CCc1cc(/C=N/c2sc3c(c2C(=O)NCc2ccco2)CCCC3)cc(OC)c1[O-] ZINC000408996877 570095550 /nfs/dbraw/zinc/09/55/50/570095550.db2.gz FIRMLBDTZNLSPG-MZJWZYIUSA-N -1 3 450.560 5.343 40 30 JKEBHM Cc1cc(C)cc(NC(=O)c2c(/N=C/c3c([O-])ccc4ccccc43)sc3c2CCCCCC3)c1 ZINC000409013372 570100269 /nfs/dbraw/zinc/10/02/69/570100269.db2.gz JZZQCKHEWJFRJB-FDAWAROLSA-N -1 3 482.649 7.886 40 30 JKEBHM Cc1ccc(C)c(NC(=O)c2c(/N=C/c3c([O-])ccc4ccccc43)sc3c2CCCCCC3)c1 ZINC000409016751 570101430 /nfs/dbraw/zinc/10/14/30/570101430.db2.gz ROKURCVCLCNKBQ-FDAWAROLSA-N -1 3 482.649 7.886 40 30 JKEBHM O=C1CCCC2=C1C(c1cc(Br)ccc1[O-])C1=C(CCCC1=O)N2Cc1ccccc1 ZINC000409033286 570106112 /nfs/dbraw/zinc/10/61/12/570106112.db2.gz KROBHRJXCBDMHU-UHFFFAOYSA-N -1 3 478.386 5.768 40 30 JKEBHM COc1cc(Br)c(Br)c(C=Nc2ccc(N3CCCCC3)cc2)c1[O-] ZINC000254820131 570106308 /nfs/dbraw/zinc/10/63/08/570106308.db2.gz XJPVAKFNPHWTQI-UHFFFAOYSA-N -1 3 468.189 5.667 40 30 JKEBHM CC(C)(C)[C@@H]1CCc2c(sc(/N=C\c3cc(Cl)ccc3[O-])c2C(=O)Nc2ccccc2)C1 ZINC000409076885 570120211 /nfs/dbraw/zinc/12/02/11/570120211.db2.gz BRSUOHFEODKAIW-FOCLHDTISA-N -1 3 467.034 7.261 40 30 JKEBHM CCOc1cc(/C=C2/S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)cc(Cl)c1[O-] ZINC000409078312 570120746 /nfs/dbraw/zinc/12/07/46/570120746.db2.gz HJAMPFFDMDEUKU-KIZKDISCSA-N -1 3 479.001 6.117 40 30 JKEBHM CCn1c(Sc2ccc([N+](=O)[O-])cc2/C=N/c2ccc([O-])cc2)nnc1-c1cccc(Cl)c1 ZINC000409188574 570161186 /nfs/dbraw/zinc/16/11/86/570161186.db2.gz DRUYBFFLAWDSOJ-AFUMVMLFSA-N -1 3 479.949 6.134 40 30 JKEBHM CCOc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)cc(Br)c1[O-] ZINC000408529041 570186919 /nfs/dbraw/zinc/18/69/19/570186919.db2.gz GPQFLZSSJHFOQU-DHDCSXOGSA-N -1 3 453.745 5.098 40 30 JKEBHM O=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1cc(Br)ccc1[O-] ZINC000409278430 570190403 /nfs/dbraw/zinc/19/04/03/570190403.db2.gz FIEBLMZQMYLQOQ-UHFFFAOYSA-N -1 3 488.263 5.433 40 30 JKEBHM CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(O)cc2[O-])cc1C(C)C ZINC000409288207 570193157 /nfs/dbraw/zinc/19/31/57/570193157.db2.gz DTFKGNVTCKXSLD-UHFFFAOYSA-N -1 3 457.530 5.187 40 30 JKEBHM CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(Cl)ccc2[O-])cc1C(C)C ZINC000409289301 570193521 /nfs/dbraw/zinc/19/35/21/570193521.db2.gz FRDUMGPWLASBBB-UHFFFAOYSA-N -1 3 475.976 6.135 40 30 JKEBHM COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc(Cl)cc(OC)c3[O-])cc21 ZINC000409290695 570193869 /nfs/dbraw/zinc/19/38/69/570193869.db2.gz AKNTVTMGODULCQ-UHFFFAOYSA-N -1 3 475.888 5.068 40 30 JKEBHM COc1cc(C=Nn2c(=O)c3ccccc3nc2-c2cc(C(C)C)c(OC)cc2C)cc(Cl)c1[O-] ZINC000409290763 570193877 /nfs/dbraw/zinc/19/38/77/570193877.db2.gz AVGWQGFQHZXFCU-UHFFFAOYSA-N -1 3 491.975 5.754 40 30 JKEBHM COc1cc(Cl)cc(C=Nn2c(=O)c3ccccc3nc2-c2cc3cc(Cl)ccc3o2)c1[O-] ZINC000409290917 570194019 /nfs/dbraw/zinc/19/40/19/570194019.db2.gz NYDVPTXFTBNGPK-UHFFFAOYSA-N -1 3 480.307 5.713 40 30 JKEBHM COc1cc(C=Nn2c(=O)c3ccccc3nc2-c2cc3cc(Cl)ccc3o2)cc(Cl)c1[O-] ZINC000409290938 570194022 /nfs/dbraw/zinc/19/40/22/570194022.db2.gz VSYIJAIEWRQSGC-UHFFFAOYSA-N -1 3 480.307 5.713 40 30 JKEBHM COc1cc(C=Nn2c(=O)c3ccccc3nc2-c2cc3ccccc3o2)c(Br)cc1[O-] ZINC000409292092 570194158 /nfs/dbraw/zinc/19/41/58/570194158.db2.gz ZNCJUZPKTLMWMY-UHFFFAOYSA-N -1 3 490.313 5.169 40 30 JKEBHM COc1cc(C=Nn2c(=O)c3ccccc3nc2-c2cccc(C(F)(F)F)c2)cc(Cl)c1[O-] ZINC000409307702 570198403 /nfs/dbraw/zinc/19/84/03/570198403.db2.gz USEQIVUKBIXOHG-UHFFFAOYSA-N -1 3 473.838 5.332 40 30 JKEBHM CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1c([O-])ccc2ccccc21 ZINC000409314791 570199995 /nfs/dbraw/zinc/19/99/95/570199995.db2.gz HKYAZKCSCMKDPS-CQSZACIVSA-N -1 3 450.336 5.414 40 30 JKEBHM O=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1c([O-])ccc2ccccc21 ZINC000409325860 570202057 /nfs/dbraw/zinc/20/20/57/570202057.db2.gz BYLOXOGYWQNLGC-UHFFFAOYSA-N -1 3 476.374 5.948 40 30 JKEBHM CCC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)CSc3n[n-]c(COc4ccccc4)n3)sc2C1 ZINC000408583833 570207409 /nfs/dbraw/zinc/20/74/09/570207409.db2.gz XFCCKTSJLCPLME-MRXNPFEDSA-N -1 3 495.674 5.589 40 30 JKEBHM C=CC(C)(C)C1=Cc2c([O-])c3c(occ(-c4ccc(O)c(O)c4)c3=O)c(CC=C(C)C)c2OC1(C)C ZINC000015216702 518681537 /nfs/dbraw/zinc/68/15/37/518681537.db2.gz VBTMMYSERQFPPK-UHFFFAOYSA-N -1 3 488.580 6.852 40 30 biogenic,in-vitro JKEBHM CCOc1ccc(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@H](C)C3)cc1Br ZINC000022714310 520903234 /nfs/dbraw/zinc/90/32/34/520903234.db2.gz ZTWYDQFDGNYMIP-NSHDSACASA-N -1 3 478.437 5.033 40 30 JKEBHM COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)[N-]c1sc2c(c1C#N)CC[C@@H](C)C2 ZINC000022536044 521838846 /nfs/dbraw/zinc/83/88/46/521838846.db2.gz QZAUQAPCBZGHRT-SECBINFHSA-N -1 3 454.404 5.187 40 30 JKEBHM COc1cc(-c2nc3ccccn3c2/N=C/c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)ccc1[O-] ZINC000016196046 521907067 /nfs/dbraw/zinc/90/70/67/521907067.db2.gz AMFUFPWBOXLGEH-MZJWZYIUSA-N -1 3 488.887 6.288 40 30 JKEBHM COc1cc(Br)cc(/C=N/c2cc(-c3nc4ccccc4s3)ccc2C)c1[O-] ZINC000016311759 522024062 /nfs/dbraw/zinc/02/40/62/522024062.db2.gz NNPMXLIQEXIREG-WYMPLXKRSA-N -1 3 453.361 6.499 40 30 JKEBHM COc1cc(Br)cc(/C=N/c2ccc3oc(-c4ccc(C(C)(C)C)cc4)nc3c2)c1[O-] ZINC000003066524 522027632 /nfs/dbraw/zinc/02/76/32/522027632.db2.gz IEJUXUDQOVNPBX-MZJWZYIUSA-N -1 3 479.374 7.020 40 30 JKEBHM C[C@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)c3ccc(-c4cccc(Cl)c4)o3)sc2C1 ZINC000022562310 524433187 /nfs/dbraw/zinc/43/31/87/524433187.db2.gz MDIVONRMRRVXPZ-LBPRGKRZSA-N -1 3 455.992 5.785 40 30 JKEBHM COc1ccc(Nc2nc(N=NC(C)c3ccc(F)cc3)nc([N-]c3ccc([N+](=O)[O-])cc3)n2)cc1 ZINC000014921180 524717867 /nfs/dbraw/zinc/71/78/67/524717867.db2.gz OHXHVXDHKJJPTR-IBBHUPRXSA-N -1 3 488.483 5.251 40 30 JKEBHM Cc1ccc(S(=O)(=O)[N-]c2cc(/N=C/c3ccc(Cl)cc3Cl)c(Cl)cc2Cl)cc1 ZINC000003074999 525591964 /nfs/dbraw/zinc/59/19/64/525591964.db2.gz YNRBYILZOQIFTH-OPEKNORGSA-N -1 3 488.223 7.160 40 30 JKEBHM Cc1ccc(S(=O)(=O)[N-]c2cc(/N=C/c3ccc4c(c3)OCO4)c(Cl)cc2Cl)cc1 ZINC000003075001 525592713 /nfs/dbraw/zinc/59/27/13/525592713.db2.gz XEOYYFDNFMQJPR-BHGWPJFGSA-N -1 3 463.342 5.582 40 30 JKEBHM COc1ccc2oc(-c3ccc(/N=C/c4cc(Br)cc(OC)c4[O-])cc3)nc2c1 ZINC000003032360 525682138 /nfs/dbraw/zinc/68/21/38/525682138.db2.gz PYVPBGUGMMDFML-WYMPLXKRSA-N -1 3 453.292 5.731 40 30 JKEBHM [O-]c1ccc2ccccc2c1CN=Nc1nc2ccc(Br)cc2c(-c2ccccc2)n1 ZINC000016492453 526354096 /nfs/dbraw/zinc/35/40/96/526354096.db2.gz YDJMQDOUEIGZNI-JFLMPSFJSA-N -1 3 469.342 6.364 40 30 JKEBHM [O-]c1ccc2ccccc2c1/C=N/c1ccc2oc(-c3c(F)c(F)c(F)c(F)c3F)nc2c1 ZINC000016525807 526354416 /nfs/dbraw/zinc/35/44/16/526354416.db2.gz RHEDMQTWZCJPMM-WXMAUWIXSA-N -1 3 454.354 6.800 40 30 JKEBHM O=C(Oc1ccc(Cl)cc1Cl)c1ccc(/C=N/c2cc(-c3ccccc3)ccc2[O-])cc1 ZINC000003033565 526440573 /nfs/dbraw/zinc/44/05/73/526440573.db2.gz LFBRDPNYLICQEF-MUFRIFMGSA-N -1 3 462.332 7.336 40 30 JKEBHM COc1ccc(-c2nc3cc(/N=C/c4cc(Br)cc(OC)c4[O-])ccc3o2)cc1 ZINC000000859596 553801705 /nfs/dbraw/zinc/80/17/05/553801705.db2.gz PKUXBNOWRJAZQM-WYMPLXKRSA-N -1 3 453.292 5.731 40 30 JKEBHM CCOc1cc(Br)c(Br)c(/C=N/c2ccc3c4c(cccc42)CC3)c1[O-] ZINC000001955161 554007741 /nfs/dbraw/zinc/00/77/41/554007741.db2.gz NCHDCGZPENVIER-BHGWPJFGSA-N -1 3 475.180 6.318 40 30 JKEBHM [O-]C(C=C(NNc1ccccc1)c1ccc(Br)cc1)(C(F)(F)F)C(F)(F)F ZINC000005062843 554486027 /nfs/dbraw/zinc/48/60/27/554486027.db2.gz QAVCFWCWMFFPOM-WGARJPEWSA-N -1 3 455.196 5.511 40 30 JKEBHM Cc1sc([N-]C(=S)NC(=O)c2ccc(-c3ccc(Cl)c(Cl)c3)o2)c(C#N)c1C ZINC000008831553 554722742 /nfs/dbraw/zinc/72/27/42/554722742.db2.gz BDOBDKZMMDSZAW-UHFFFAOYSA-N -1 3 450.372 5.930 40 30 JKEBHM CC(C)c1ccc(/C=C/C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cc1 ZINC000008831584 554722986 /nfs/dbraw/zinc/72/29/86/554722986.db2.gz FZKNKTPTOJEIPK-BNOPAZPUSA-N -1 3 465.688 6.421 40 30 JKEBHM CC(C)COc1cccc(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)c1 ZINC000008831577 554723027 /nfs/dbraw/zinc/72/30/27/554723027.db2.gz MNRKIPGPWGQMIY-KRWDZBQOSA-N -1 3 469.676 5.932 40 30 JKEBHM CC(C)(C)[C@H]1CCc2c(C#N)c([N-]C(=O)c3ccc(-c4cccc(Cl)c4Cl)o3)sc2C1 ZINC000008832426 554726575 /nfs/dbraw/zinc/72/65/75/554726575.db2.gz WXDKJPIMNSCQCB-ZDUSSCGKSA-N -1 3 473.425 7.590 40 30 JKEBHM COc1ccc(Nc2nc(N=NCc3cc(Cl)ccc3[O-])nc(Nc3ccccc3)n2)cc1 ZINC000008872847 554769762 /nfs/dbraw/zinc/76/97/62/554769762.db2.gz KPOUHQFJDIFEDM-AFUMVMLFSA-N -1 3 461.913 5.172 40 30 JKEBHM [O-]c1ccc(Br)cc1CN=Nc1nc(-c2ccccc2)cc(-c2ccc(F)cc2)n1 ZINC000013303303 555373698 /nfs/dbraw/zinc/37/36/98/555373698.db2.gz ZJRSBVMXLQEYMT-WGARJPEWSA-N -1 3 463.310 5.864 40 30 JKEBHM Cc1c(C#N)c([N-]C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)sc1C(=O)Nc1ccccc1F ZINC000013424267 555398453 /nfs/dbraw/zinc/39/84/53/555398453.db2.gz GSKWJSYMWFONFC-UHFFFAOYSA-N -1 3 458.858 5.134 40 30 JKEBHM Cc1sc([N-]C(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3Cl)o2)c(C#N)c1C ZINC000014271465 555766422 /nfs/dbraw/zinc/76/64/22/555766422.db2.gz GUHIBKODGFHGTP-UHFFFAOYSA-N -1 3 450.372 5.930 40 30 JKEBHM COc1ccc(/C=C/C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cc1 ZINC000014271539 555766636 /nfs/dbraw/zinc/76/66/36/555766636.db2.gz DWTSAHWGLFUHMM-MZTACXPWSA-N -1 3 453.633 5.306 40 30 JKEBHM CC(C)(C)c1ccc(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cc1 ZINC000014271529 555766761 /nfs/dbraw/zinc/76/67/61/555766761.db2.gz DDRSHXKETPMINK-QGZVFWFLSA-N -1 3 453.677 6.195 40 30 JKEBHM CCCCOc1cccc(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)c1 ZINC000014271511 555766768 /nfs/dbraw/zinc/76/67/68/555766768.db2.gz HAKAVFAVWUEFNR-KRWDZBQOSA-N -1 3 469.676 6.076 40 30 JKEBHM COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)[N-]c1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2 ZINC000014276487 555783652 /nfs/dbraw/zinc/78/36/52/555783652.db2.gz XXXBDMRGSPNROP-LLVKDONJSA-N -1 3 496.485 6.213 40 30 JKEBHM COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)[N-]c1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2 ZINC000014276485 555783668 /nfs/dbraw/zinc/78/36/68/555783668.db2.gz XXXBDMRGSPNROP-NSHDSACASA-N -1 3 496.485 6.213 40 30 JKEBHM CC(C)(C)[C@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)c3ccccc3Br)sc2C1 ZINC000014276450 555783681 /nfs/dbraw/zinc/78/36/81/555783681.db2.gz FTMNEDFEESSFMN-LBPRGKRZSA-N -1 3 476.465 5.660 40 30 JKEBHM CC(C)(C)[C@@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)c3ccccc3Br)sc2C1 ZINC000014276448 555783696 /nfs/dbraw/zinc/78/36/96/555783696.db2.gz FTMNEDFEESSFMN-GFCCVEGCSA-N -1 3 476.465 5.660 40 30 JKEBHM CCOc1ccc(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cc1[N+](=O)[O-] ZINC000014276459 555783732 /nfs/dbraw/zinc/78/37/32/555783732.db2.gz TWWGTBRAYUTAQB-AWEZNQCLSA-N -1 3 486.619 5.204 40 30 JKEBHM O=c1c2c([n-]n1-c1ccccc1)NC1=C(C(=O)C[C@@H](c3ccccc3)C1)[C@@H]2c1cccc([N+](=O)[O-])c1 ZINC000014608277 555836812 /nfs/dbraw/zinc/83/68/12/555836812.db2.gz LJYVLXKJJULRCW-CYFREDJKSA-N -1 3 478.508 5.032 40 30 JKEBHM O=c1c2c([n-]n1-c1ccccc1)NC1=C(C(=O)C[C@H](c3ccccc3)C1)[C@@H]2c1cccc([N+](=O)[O-])c1 ZINC000014608278 555836835 /nfs/dbraw/zinc/83/68/35/555836835.db2.gz LJYVLXKJJULRCW-DVECYGJZSA-N -1 3 478.508 5.032 40 30 JKEBHM CCOc1cc(Br)cc(/C=N/c2ccc(-c3nc4cc([C@H](C)CC)ccc4o3)cc2)c1[O-] ZINC000022751564 555952656 /nfs/dbraw/zinc/95/26/56/555952656.db2.gz LFLWYTJUFSYPRL-NEZLHVBRSA-N -1 3 493.401 7.626 40 30 JKEBHM CCOc1cc(Br)cc(/C=N/c2ccc(-c3nc4cc([C@@H](C)CC)ccc4o3)cc2)c1[O-] ZINC000022751561 555952683 /nfs/dbraw/zinc/95/26/83/555952683.db2.gz LFLWYTJUFSYPRL-SSVJFZKPSA-N -1 3 493.401 7.626 40 30 JKEBHM Cc1ccc(/N=C2\S/C(=C/c3cc(Br)ccc3[O-])C(=O)N2c2ccc(C)cc2)cc1 ZINC000015774280 555992839 /nfs/dbraw/zinc/99/28/39/555992839.db2.gz PPVAZPVINQCCTE-DDOPLPCHSA-N -1 3 479.399 6.580 40 30 JKEBHM Cc1cc(C)nc(N=C([N-]C(=O)Nc2ccc(Cl)cc2)NCCc2c[nH]c3ccc(F)cc23)n1 ZINC000018055290 556280785 /nfs/dbraw/zinc/28/07/85/556280785.db2.gz ASJSGZANAFGZDV-UHFFFAOYSA-N -1 3 479.947 5.200 40 30 JKEBHM O=C(C1=C([O-])C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(Cl)cc1Cl)c1ccc(F)cc1 ZINC000018152667 556294790 /nfs/dbraw/zinc/29/47/90/556294790.db2.gz DBEASUXIVBWIPM-HXUWFJFHSA-N -1 3 457.288 5.306 40 30 JKEBHM CCCCCCCCCCCC1=C([O-])C(=O)C=C(Nc2cc(OC)c(OC)c(OC)c2)C1=O ZINC000100392827 560052752 /nfs/dbraw/zinc/05/27/52/560052752.db2.gz DGZKFXBMHAHPHG-UHFFFAOYSA-N -1 3 459.583 5.893 40 30 biogenic,in-vitro JKEBHM CC(C)c1ccc(NC(=O)CSc2nc3ccc(/N=C/c4cc(Cl)ccc4[O-])cc3s2)cc1 ZINC000059459194 569604065 /nfs/dbraw/zinc/60/40/65/569604065.db2.gz QPYXVGJDMWVPDB-UVHMKAGCSA-N -1 3 496.057 7.260 40 30 JKEBHM O=C(CSc1nc2ccc(/N=C/c3c([O-])ccc4ccccc43)cc2s1)NC[C@@H]1CCCO1 ZINC000059474829 569604515 /nfs/dbraw/zinc/60/45/15/569604515.db2.gz QFEQGYYVYLEFIQ-NEOOYVHHSA-N -1 3 477.611 5.293 40 30 JKEBHM COc1ccc(NC(=O)CSc2nc3ccc(/N=C/c4c([O-])ccc5ccccc54)cc3s2)cc1 ZINC000059483391 569605017 /nfs/dbraw/zinc/60/50/17/569605017.db2.gz DTCFTHHAPHELNA-RWPZCVJISA-N -1 3 499.617 6.645 40 30 JKEBHM CCOc1cc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc(Br)c1[O-] ZINC000059484756 569605207 /nfs/dbraw/zinc/60/52/07/569605207.db2.gz WBFBUANXEBFZCH-BNUIPMERSA-N -1 3 495.398 6.362 40 30 JKEBHM CCCCCCCCCCCCS(=O)(=O)[N-]NS(=O)(=O)CCCCCCCCCCCC ZINC000059608748 569607150 /nfs/dbraw/zinc/60/71/50/569607150.db2.gz OBHUGRZKARYCGN-UHFFFAOYSA-N -1 3 496.824 6.582 40 30 JKEBHM COc1ccc(Nc2nc(N=NC=C(C)Cc3ccccc3)nc([N-]c3ccc([N+](=O)[O-])cc3)n2)cc1 ZINC000033752806 569633653 /nfs/dbraw/zinc/63/36/53/569633653.db2.gz MHMTXUQMRRKENU-CMCJBJKRSA-N -1 3 496.531 5.777 40 30 JKEBHM CCCCCCCCCCCCCCCc1ccc(/C=N\c2ccc(Br)cc2)c([O-])c1 ZINC000095101136 569721768 /nfs/dbraw/zinc/72/17/68/569721768.db2.gz NEODWYKNGHHCSU-WMMMYUQOSA-N -1 3 486.538 9.539 40 30 JKEBHM CCCCCCCCCCCCOC([O-])=NC(=S)Nc1ccc(Nc2ccccc2)cc1 ZINC000100000839 569751204 /nfs/dbraw/zinc/75/12/04/569751204.db2.gz IYAUFIDLAQFQIP-UHFFFAOYSA-N -1 3 455.668 7.774 40 30 JKEBHM CCCCCCCCCCCCOC(=O)N=C([S-])Nc1ccc(Nc2ccccc2)cc1 ZINC000100000839 569751205 /nfs/dbraw/zinc/75/12/05/569751205.db2.gz IYAUFIDLAQFQIP-UHFFFAOYSA-N -1 3 455.668 7.774 40 30 JKEBHM CS/C(=N/c1ccccc1)N/N=C\c1cc(C)cc(/C=N\N[C@@H](Nc2ccccc2)SC)c1[O-] ZINC000100379816 569758284 /nfs/dbraw/zinc/75/82/84/569758284.db2.gz CQSBUOCVPAJYGX-JZRXCCNFSA-N -1 3 492.674 5.357 40 30 JKEBHM [O-]c1ccccc1/C=N/c1ccc2nc(S[C@@H](c3ccccc3)c3ccc(Cl)cc3)sc2c1 ZINC000100457406 569761514 /nfs/dbraw/zinc/76/15/14/569761514.db2.gz IWRCBLVYUGKJIS-WVOIHLJESA-N -1 3 487.049 8.288 40 30 JKEBHM [O-]c1ccc(Cl)cc1/C=N/c1ccc2nc(SCc3ccc(F)c4ccccc34)sc2c1 ZINC000100457697 569761610 /nfs/dbraw/zinc/76/16/10/569761610.db2.gz KWESAFJAMVCAOB-XODNFHPESA-N -1 3 479.001 7.991 40 30 JKEBHM O=C1C=CC(=[NH+][N-]c2ccc(Cl)cc2)C=C1C=Nc1ccc([O-])c(-c2nc3ccccc3s2)c1 ZINC000100531411 569763882 /nfs/dbraw/zinc/76/38/82/569763882.db2.gz FSTMOOWCIFYMBQ-DWSIBXMYSA-N -1 3 484.968 8.194 40 30 JKEBHM CCCCCCCCCCCCCCCCCCOc1cc([O-])c(C(C)=O)cc1Br ZINC000100927951 569776167 /nfs/dbraw/zinc/77/61/67/569776167.db2.gz RMEKWVIFURODRF-UHFFFAOYSA-N -1 3 483.531 8.998 40 30 JKEBHM CCCCCCCCCCCCCCCCCC(=O)Nc1[n-]n(-c2ccccc2)c(=O)c1C(C)C ZINC000100988277 569778725 /nfs/dbraw/zinc/77/87/25/569778725.db2.gz MNQYSBXHNSXMSB-NDEPHWFRSA-N -1 3 483.741 7.997 40 30 JKEBHM CC[C@@H](C)c1ccc2oc(-c3cccc(/N=C/c4cc(Br)cc(C)c4[O-])c3)nc2c1 ZINC000038180034 569800236 /nfs/dbraw/zinc/80/02/36/569800236.db2.gz HDCIVACANLAUAR-PJAVDKHJSA-N -1 3 463.375 7.535 40 30 JKEBHM CCCCCCCCCCCCS(=O)(=O)[N-]/N=C(\c1ccccc1Cl)N1CCOCC1 ZINC000102145237 569810223 /nfs/dbraw/zinc/81/02/23/569810223.db2.gz WOGJMTKQSBHVJL-WJTDDFOZSA-N -1 3 472.095 5.174 40 30 JKEBHM O=C1c2ccccc2C([N-]S(=O)(=O)c2cccc3cccnc32)=CC1=Nc1cccc(Cl)c1 ZINC000102612513 569814573 /nfs/dbraw/zinc/81/45/73/569814573.db2.gz CCYGIFVACZEQQC-ANYBSYGZSA-N -1 3 473.941 5.259 40 30 JKEBHM CCOc1cc(/C=N/c2oc(-c3ccc(OC)cc3)c(-c3ccc(OC)cc3)c2C#N)ccc1[O-] ZINC000040148048 569818364 /nfs/dbraw/zinc/81/83/64/569818364.db2.gz CURJIVGHVWEVKP-OCSSWDANSA-N -1 3 468.509 6.357 40 30 JKEBHM CCCCCCCCCCCCCCCCS(=O)(=O)[N-]/N=C\c1ccc2c(c1)OCO2 ZINC000104082439 569840490 /nfs/dbraw/zinc/84/04/90/569840490.db2.gz FSOHDXNWCISAQL-QQTULTPQSA-N -1 3 452.661 6.150 40 30 JKEBHM CCCCCCCCCCCCCCCCS(=O)(=O)N/N=C\c1cc(Cl)ccc1[O-] ZINC000104082448 569840528 /nfs/dbraw/zinc/84/05/28/569840528.db2.gz GKCVTDGPEVFCPM-QQTULTPQSA-N -1 3 459.096 6.780 40 30 JKEBHM CCCCCCCCCCCCCCCCS(=O)(=O)[N-]/N=C/c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000104082431 569840548 /nfs/dbraw/zinc/84/05/48/569840548.db2.gz NTSZSDUYHHILBN-LKUDQCMESA-N -1 3 488.094 6.983 40 30 JKEBHM O=C1[C@@H](/N=C\c2c([O-])ccc3ccccc32)CON1C(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000104098039 569840894 /nfs/dbraw/zinc/84/08/94/569840894.db2.gz FGRZFKGEODEVSX-PPRQNECJSA-N -1 3 498.582 6.099 40 30 JKEBHM CCCCCCCCCCCCCCCCCCNC(=S)N/N=C/c1c([O-])ccc2ccccc21 ZINC000104374393 569845520 /nfs/dbraw/zinc/84/55/20/569845520.db2.gz RSEUQTVIPYVZDC-WGPBWIAQSA-N -1 3 497.793 8.605 40 30 JKEBHM [O-]/N=C/c1cc(Br)c(OCc2ccc(Cl)c(Cl)c2)c(Br)c1 ZINC000107688626 569857026 /nfs/dbraw/zinc/85/70/26/569857026.db2.gz JZBWDWFVKKCRBV-KPSZGOFPSA-N -1 3 453.945 5.906 40 30 JKEBHM CS/C(=N/c1ccccc1)N/N=C\c1cc(C)cc(/C=N/N[C@H](Nc2ccccc2)SC)c1[O-] ZINC000108580630 569859571 /nfs/dbraw/zinc/85/95/71/569859571.db2.gz CQSBUOCVPAJYGX-FABXJDPWSA-N -1 3 492.674 5.357 40 30 JKEBHM N#C[C@H]1c2ccccc2O[C@H](c2ccccc2[O-])N1c1ccc(I)cc1 ZINC000225621530 570010267 /nfs/dbraw/zinc/01/02/67/570010267.db2.gz OGLXUDHWPQQVJF-GHTZIAJQSA-N -1 3 454.267 5.159 40 30 JKEBHM N#C[C@H]1c2ccccc2O[C@@H](c2ccccc2[O-])N1c1ccc(I)cc1 ZINC000225621499 570010282 /nfs/dbraw/zinc/01/02/82/570010282.db2.gz OGLXUDHWPQQVJF-RXVVDRJESA-N -1 3 454.267 5.159 40 30 JKEBHM COc1cc(-c2nc3ccc(Br)cn3c2/N=C/c2ccc(Cl)cc2)ccc1[O-] ZINC000408721001 570026637 /nfs/dbraw/zinc/02/66/37/570026637.db2.gz HXDGAAPNNBWEJJ-BHGWPJFGSA-N -1 3 456.727 5.882 40 30 JKEBHM CCOc1ccc(-n2c(-c3ccccc3)cc(/C=N/c3ccc([O-])cc3)c2-c2ccccc2)cc1 ZINC000408740179 570031805 /nfs/dbraw/zinc/03/18/05/570031805.db2.gz AIQJXHHJMZYNMX-WEMUVCOSSA-N -1 3 458.561 7.666 40 30 JKEBHM Cc1cc(N=C2NC(=O)/C(=C/c3cc(Br)c([O-])cc3O)S2)cc(C)c1Br ZINC000408753034 570034773 /nfs/dbraw/zinc/03/47/73/570034773.db2.gz GYSUXMATAUXBBQ-UUASQNMZSA-N -1 3 498.196 5.131 40 30 JKEBHM COc1cc(Br)cc(/C=N\c2sc3c(c2C(=O)NCc2ccccc2)CCCC3)c1[O-] ZINC000408791055 570044009 /nfs/dbraw/zinc/04/40/09/570044009.db2.gz VIVAEICFERBRRV-VYYCAZPPSA-N -1 3 499.430 5.784 40 30 JKEBHM COc1cc(Br)cc(/C=N/c2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)c1[O-] ZINC000408815450 570050370 /nfs/dbraw/zinc/05/03/70/570050370.db2.gz HRXGNWNOGRYKIM-RWPZCVJISA-N -1 3 473.326 6.713 40 30 JKEBHM O=C(Nc1ccccc1)c1c(/N=C\c2cc(Br)ccc2[O-])sc2c1CCCC2 ZINC000408857014 570056640 /nfs/dbraw/zinc/05/66/40/570056640.db2.gz MPMDDWCIKQYSME-CFRMEGHHSA-N -1 3 455.377 6.098 40 30 JKEBHM COc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3C)NC2=O)cc(Br)c1[O-] ZINC000408862784 570057557 /nfs/dbraw/zinc/05/75/57/570057557.db2.gz JBCCVUOHHHNKDG-NVNXTCNLSA-N -1 3 453.745 5.017 40 30 JKEBHM COCCN1C2=C(C(=O)CC(C)(C)C2)C(c2cc(Cl)ccc2[O-])C2=C1CC(C)(C)CC2=O ZINC000408897528 570067424 /nfs/dbraw/zinc/06/74/24/570067424.db2.gz NPBPHDRDMLTFPU-UHFFFAOYSA-N -1 3 457.998 5.378 40 30 JKEBHM COc1cc(/C=C2/S/C(=N\c3ccccc3)N([C@H](C)c3ccccc3)C2=O)cc(Cl)c1[O-] ZINC000408905656 570070529 /nfs/dbraw/zinc/07/05/29/570070529.db2.gz BXWFIOPTLUICCW-AQUSCUMWSA-N -1 3 464.974 6.419 40 30 JKEBHM COc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(Cc3ccccc3)C2=O)cc(Cl)c1[O-] ZINC000408910638 570072455 /nfs/dbraw/zinc/07/24/55/570072455.db2.gz HGTSQQHIZAAOCD-LEMJEDKYSA-N -1 3 464.974 6.167 40 30 JKEBHM Cc1ccc(/N=C2\S/C(=C/c3cc(Br)ccc3[O-])C(=O)N2CCc2ccccc2)cc1 ZINC000408911494 570072937 /nfs/dbraw/zinc/07/29/37/570072937.db2.gz JUMYRXJLRZBVSA-YWQSIKCOSA-N -1 3 493.426 6.310 40 30 JKEBHM COc1cc(C2C3=C(CCCC3=O)N(CCc3ccccc3)C3=C2C(=O)CCC3)cc(Cl)c1[O-] ZINC000408919784 570076676 /nfs/dbraw/zinc/07/66/76/570076676.db2.gz CIHLYFGPLNENFW-UHFFFAOYSA-N -1 3 477.988 5.710 40 30 JKEBHM Cc1cc(C)c(N=C2S/C(=C\c3ccc([O-])c(I)c3)C(=O)N2C)c(C)c1 ZINC000408965707 570087365 /nfs/dbraw/zinc/08/73/65/570087365.db2.gz XHPIRYQHRQCWDY-NFFGIOBBSA-N -1 3 478.355 5.156 40 30 JKEBHM CCCCN1C(=O)/C(=C/c2ccc([O-])c(I)c2)SC1=Nc1ccccc1 ZINC000408963029 570086612 /nfs/dbraw/zinc/08/66/12/570086612.db2.gz LOYOXQOPUROOIH-FNUYTPMSSA-N -1 3 478.355 5.401 40 30 JKEBHM C=CCc1cc(/C=N/c2sc3c(c2C(=O)Nc2ccccc2)CCCCCC3)cc(OC)c1[O-] ZINC000408970175 570088602 /nfs/dbraw/zinc/08/86/02/570088602.db2.gz CCSOISVUCFWCQS-RDRPBHBLSA-N -1 3 474.626 6.853 40 30 JKEBHM COc1cc(-c2nc3ccccn3c2/N=C/c2cn(Cc3ccccc3F)c3ccccc23)ccc1[O-] ZINC000408976269 570089916 /nfs/dbraw/zinc/08/99/16/570089916.db2.gz QFQVFSUGMAKZOT-VTNSRFBWSA-N -1 3 490.538 6.608 40 30 JKEBHM CCOc1cc(/C=N/[O-])cc(I)c1OCc1ccc(Cl)cc1Cl ZINC000253561282 570103654 /nfs/dbraw/zinc/10/36/54/570103654.db2.gz BYHMGFVLYRNVNI-DNTJNYDQSA-N -1 3 466.102 5.384 40 30 JKEBHM O=C1CCCC2=C1C(c1cc(Br)ccc1[O-])C1=C(CCCC1=O)N2CCc1ccccc1 ZINC000409036136 570106571 /nfs/dbraw/zinc/10/65/71/570106571.db2.gz KXQRUTGOAVNYGL-UHFFFAOYSA-N -1 3 492.413 5.811 40 30 JKEBHM [O-]/N=C/c1cc(Br)c(OCc2ccc(Br)cc2)c(Br)c1 ZINC000409039215 570107122 /nfs/dbraw/zinc/10/71/22/570107122.db2.gz BYOYRUQUFPJOGN-CNHKJKLMSA-N -1 3 463.951 5.361 40 30 JKEBHM [O-]/N=C/c1cc(Br)c(OCc2ccc(Cl)cc2Cl)c(Br)c1 ZINC000409044780 570108386 /nfs/dbraw/zinc/10/83/86/570108386.db2.gz DGPVSGMAMPUVAP-KPSZGOFPSA-N -1 3 453.945 5.906 40 30 JKEBHM CCN1C2=C(C(=O)CC(C)(C)C2)C(c2cc(Br)ccc2[O-])C2=C1CC(C)(C)CC2=O ZINC000409046573 570108771 /nfs/dbraw/zinc/10/87/71/570108771.db2.gz KRDYBFGUVXHLNG-UHFFFAOYSA-N -1 3 472.423 5.860 40 30 JKEBHM CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3ccccc3[O-])c2C(=O)Nc2ccc(Cl)cc2)C1 ZINC000409082593 570122088 /nfs/dbraw/zinc/12/20/88/570122088.db2.gz MOFPJZWHVVXJMP-PYWPZVNCSA-N -1 3 467.034 7.261 40 30 JKEBHM C=CCc1cc(/C=C2/SC([N-]C(C)=O)=NC2=O)cc(OCC)c1OCc1ccc(Cl)cc1 ZINC000409084741 570122707 /nfs/dbraw/zinc/12/27/07/570122707.db2.gz XWRIBWRTBQCSQT-FYJGNVAPSA-N -1 3 470.978 5.153 40 30 JKEBHM COc1ccc(/C=N/c2sc3c(c2C(=O)Nc2ccc(Cl)cc2)CC[C@H](C(C)(C)C)C3)cc1[O-] ZINC000409089010 570124111 /nfs/dbraw/zinc/12/41/11/570124111.db2.gz IBJQBAZCETYCCI-HRXXRIAWSA-N -1 3 497.060 7.270 40 30 JKEBHM C=CCOc1ccc(/C=C2/SC(=S)N([N-]C(=O)c3ccc(C)cc3Cl)C2=O)cc1OCC ZINC000409144148 570146027 /nfs/dbraw/zinc/14/60/27/570146027.db2.gz IJDOZDUJQKHHNF-DEDYPNTBSA-N -1 3 489.018 5.158 40 30 JKEBHM CN(C)c1ccc(C=Nn2c(=O)c3ccccc3nc2-c2cc3cc(Cl)ccc3o2)c([O-])c1 ZINC000409278113 570190233 /nfs/dbraw/zinc/19/02/33/570190233.db2.gz CYGONZIBFDJEET-UHFFFAOYSA-N -1 3 458.905 5.117 40 30 JKEBHM COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(N(C)C)cc2[O-])cc1C(C)C ZINC000409279872 570190834 /nfs/dbraw/zinc/19/08/34/570190834.db2.gz AAZJDHOAIMEYMA-UHFFFAOYSA-N -1 3 470.573 5.158 40 30 JKEBHM CCOc1cc(C=Nn2c(=O)c3ccccc3nc2-c2cccc(C(F)(F)F)c2)cc(Cl)c1[O-] ZINC000409280837 570191076 /nfs/dbraw/zinc/19/10/76/570191076.db2.gz MGYXMYLENXSRRK-UHFFFAOYSA-N -1 3 487.865 5.722 40 30 JKEBHM COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2c([O-])ccc3ccccc32)cc1C(C)C ZINC000409280829 570191120 /nfs/dbraw/zinc/19/11/20/570191120.db2.gz MGHJZHFMQUPNRO-UHFFFAOYSA-N -1 3 477.564 6.245 40 30 JKEBHM CCCCCCCCOc1c(Cl)cc(/C=C2/SC([N-]C(C)=O)=NC2=O)cc1OCC ZINC000408540636 570191496 /nfs/dbraw/zinc/19/14/96/570191496.db2.gz USRVDQMGVPEFOJ-XMHGGMMESA-N -1 3 453.004 5.584 40 30 JKEBHM CCOc1cc(/C=N\[O-])cc(Br)c1OCc1ccc(OCc2ccccc2)c(OC)c1 ZINC000408540543 570191502 /nfs/dbraw/zinc/19/15/02/570191502.db2.gz TVIRCMDQHJXRDD-WGARJPEWSA-N -1 3 486.362 5.823 40 30 JKEBHM CCOc1cc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cc(Br)c1[O-] ZINC000409283827 570191912 /nfs/dbraw/zinc/19/19/12/570191912.db2.gz QICNPSHUAOEHFE-UHFFFAOYSA-N -1 3 470.367 5.193 40 30 JKEBHM C=CCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nnc1-c1cc(Br)ccc1[O-] ZINC000408544272 570192415 /nfs/dbraw/zinc/19/24/15/570192415.db2.gz URDRQCMZSDJWJM-UHFFFAOYSA-N -1 3 487.423 5.453 40 30 JKEBHM CCOc1cc(Br)cc(/C=N/c2ccc(-c3nc4cc(C(C)(C)C)ccc4o3)cc2)c1[O-] ZINC000003068806 194224052 /nfs/dbraw/zinc/22/40/52/194224052.db2.gz NCOUHXBNRBPOQW-RWPZCVJISA-N -1 3 493.401 7.410 40 30 JKEBHM [O-]c1ccc(Br)cc1/C=N/c1cc(C(F)(F)F)ccc1Oc1cccc2cccnc21 ZINC000003100976 194225848 /nfs/dbraw/zinc/22/58/48/194225848.db2.gz LXLOJTNYALNCJD-VFLNYLIXSA-N -1 3 487.275 7.265 40 30 JKEBHM COc1cc(Br)cc(/C=N/c2ccc3oc(-c4cc5ccccc5cc4[O-])nc3c2)c1O ZINC000003190938 194236904 /nfs/dbraw/zinc/23/69/04/194236904.db2.gz PRCWRCKYGYGZLC-UVHMKAGCSA-N -1 3 489.325 6.581 40 30 JKEBHM CCOC(=O)c1c(/N=C\c2c3c(cc(C(C)(C)C)c2[O-])oc2c3CCCC2)sc2c1CCCC2 ZINC000102658621 130233910 /nfs/dbraw/zinc/23/39/10/130233910.db2.gz SRIFLMADXBSYJW-FDVSRXAVSA-N -1 3 479.642 7.182 40 30 JKEBHM CC[C@H]1CS/C(=N\c2ccc(Cl)c(Cl)c2)N1C(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C ZINC000102905923 130384137 /nfs/dbraw/zinc/38/41/37/130384137.db2.gz NREPKROTHSGASH-KMUFRDIKSA-N -1 3 477.417 5.145 40 30 JKEBHM C=CCOc1ccc(NC(=O)c2ccc([N-]S(=O)(=O)c3ccc(C)cc3)c(Cl)c2)cc1 ZINC000044948728 519039749 /nfs/dbraw/zinc/03/97/49/519039749.db2.gz YQZBDDAWXDJDKQ-UHFFFAOYSA-N -1 3 456.951 5.266 40 30 JKEBHM CCOc1cc(Br)c(Br)c(/C=N/c2nc3ccc(C)cc3s2)c1[O-] ZINC000003108892 520648516 /nfs/dbraw/zinc/64/85/16/520648516.db2.gz RSNIJUFWWHDTSH-DNTJNYDQSA-N -1 3 470.186 5.985 40 30 JKEBHM CCOc1cc(Br)cc(/C=N/c2cccc(-c3nc4cc(C)cc(C)c4o3)c2C)c1[O-] ZINC000003044611 520651964 /nfs/dbraw/zinc/65/19/64/520651964.db2.gz ZWSLVFZJGVVMCC-UVHMKAGCSA-N -1 3 479.374 7.037 40 30 JKEBHM COc1cc(Br)c(Br)c(/C=N/c2cccc(NC(=O)c3ccco3)c2)c1[O-] ZINC000003140409 522021761 /nfs/dbraw/zinc/02/17/61/522021761.db2.gz PDVHACPRZYFKOQ-LSHDLFTRSA-N -1 3 494.139 5.522 40 30 JKEBHM COc1cc(Br)c(Br)c(/C=N/c2ccccc2N2CCCCC2)c1[O-] ZINC000016194685 522022295 /nfs/dbraw/zinc/02/22/95/522022295.db2.gz OMYKXNUNYBFBCW-WSDLNYQXSA-N -1 3 468.189 5.667 40 30 JKEBHM C[C@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)c3cc(Br)ccc3Cl)sc2C1 ZINC000022704779 524432616 /nfs/dbraw/zinc/43/26/16/524432616.db2.gz ZLJCUTKJWJSMTQ-VIFPVBQESA-N -1 3 468.829 5.287 40 30 JKEBHM C[C@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)c3ccc(OCc4ccccc4)cc3)sc2C1 ZINC000022569394 524433118 /nfs/dbraw/zinc/43/31/18/524433118.db2.gz IHCZEXVWOVVXRT-INIZCTEOSA-N -1 3 461.612 5.450 40 30 JKEBHM C[C@@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)c3ccc(-c4ccc(Cl)cc4)o3)sc2C1 ZINC000022562298 524720975 /nfs/dbraw/zinc/72/09/75/524720975.db2.gz RDTZJOXMOPXLRY-GFCCVEGCSA-N -1 3 455.992 5.785 40 30 JKEBHM C[C@@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)c3ccc(-c4cc(Cl)ccc4Cl)o3)sc2C1 ZINC000022748438 524722265 /nfs/dbraw/zinc/72/22/65/524722265.db2.gz CDDUCQICGXNTIG-LLVKDONJSA-N -1 3 490.437 6.438 40 30 JKEBHM Cc1cc(I)cc(/C=N/c2ccc(Oc3ccc(Cl)cc3)cc2)c1[O-] ZINC000016269538 525009961 /nfs/dbraw/zinc/00/99/61/525009961.db2.gz VOIPOAHRGWAFAH-FSJBWODESA-N -1 3 463.702 6.502 40 30 JKEBHM Cc1cc(I)cc(/C=N/c2ccc(N3CCCCC3)c(Cl)c2)c1[O-] ZINC000016269524 525011147 /nfs/dbraw/zinc/01/11/47/525011147.db2.gz IRUFHWUHMNVDIB-WSDLNYQXSA-N -1 3 454.739 5.700 40 30 JKEBHM Cc1ccccc1Nc1nc(N=NCc2ccc(N(C)C)cc2)nc([N-]c2ccc([N+](=O)[O-])cc2)n1 ZINC000008872720 525276378 /nfs/dbraw/zinc/27/63/78/525276378.db2.gz RGOFQHKLKONITN-WGOQTCKBSA-N -1 3 483.536 5.087 40 30 JKEBHM Cc1ccc(Nc2nc(N=NCc3ccc(Cl)cc3)nc([N-]c3ccc([N+](=O)[O-])cc3)n2)cc1C ZINC000036020497 525327471 /nfs/dbraw/zinc/32/74/71/525327471.db2.gz SOXCOPLDCIUTTN-WGARJPEWSA-N -1 3 488.939 5.983 40 30 JKEBHM [O-]c1c(Br)cc(Cc2ccccc2Cl)cc1/C=N/c1ccc(N2CCNCC2)cc1 ZINC000016450139 526324199 /nfs/dbraw/zinc/32/41/99/526324199.db2.gz KBGCRSLOFNLFBW-LQKURTRISA-N -1 3 484.825 5.559 40 30 JKEBHM CCOc1cc(Br)c(Br)c(/C=N/c2ccc(N3CCOCC3)c(C)c2)c1[O-] ZINC000102430942 535661766 /nfs/dbraw/zinc/66/17/66/535661766.db2.gz XQOSUWQXCUSUSP-FSJBWODESA-N -1 3 498.215 5.212 40 30 JKEBHM COCC/N=c1/scc(-c2ccc(Br)cc2)n1/N=C/c1c([O-])ccc2ccccc21 ZINC000102927052 536799033 /nfs/dbraw/zinc/79/90/33/536799033.db2.gz CEWYHRFFLCPIBB-OJLHTUPHSA-N -1 3 482.403 5.267 40 30 JKEBHM CCOc1cc(Br)cc(/C=N/c2ccc3oc(-c4cccc(OC)c4)nc3c2)c1[O-] ZINC000000868369 553807517 /nfs/dbraw/zinc/80/75/17/553807517.db2.gz KWJFJBSBNWWZEE-DHRITJCHSA-N -1 3 467.319 6.121 40 30 JKEBHM CCOC(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000005920061 554496120 /nfs/dbraw/zinc/49/61/20/554496120.db2.gz YADCAHVGBNIIRI-AREMUKBSSA-N -1 3 499.563 5.778 40 30 JKEBHM CCOC(=O)c1ccc(N2C(=O)C([O-])=C(C(=O)c3ccc(OC)cc3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000005920061 554496125 /nfs/dbraw/zinc/49/61/25/554496125.db2.gz YADCAHVGBNIIRI-AREMUKBSSA-N -1 3 499.563 5.778 40 30 JKEBHM O=C(C1=C([O-])C(=O)N(Cc2cccnc2)[C@H]1c1ccc(Cl)cc1Cl)c1ccc(F)cc1 ZINC000006445175 554539308 /nfs/dbraw/zinc/53/93/08/554539308.db2.gz DBEASUXIVBWIPM-FQEVSTJZSA-N -1 3 457.288 5.306 40 30 JKEBHM O=[N+]([O-])c1ccc(-n2c(-c3ccccc3)cc(/C=N/c3ccc([O-])cc3)c2-c2ccccc2)cc1 ZINC000006474210 554543925 /nfs/dbraw/zinc/54/39/25/554543925.db2.gz DXBHTTHLZQFHPB-TWKHWXDSSA-N -1 3 459.505 7.176 40 30 JKEBHM C[C@@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)c3ccc(-c4cccc([N+](=O)[O-])c4)o3)sc2C1 ZINC000008831558 554722667 /nfs/dbraw/zinc/72/26/67/554722667.db2.gz STOQUGKGXVICGH-GFCCVEGCSA-N -1 3 466.544 5.040 40 30 JKEBHM Cc1c(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cccc1[N+](=O)[O-] ZINC000008831579 554723014 /nfs/dbraw/zinc/72/30/14/554723014.db2.gz PUQJTDLRYAWSAR-ZDUSSCGKSA-N -1 3 456.593 5.114 40 30 JKEBHM Cc1c(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cccc1[N+](=O)[O-] ZINC000008831578 554723019 /nfs/dbraw/zinc/72/30/19/554723019.db2.gz PUQJTDLRYAWSAR-CYBMUJFWSA-N -1 3 456.593 5.114 40 30 JKEBHM CC(C)(C)[C@@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)c3ccc(-c4ccc(Cl)cc4)o3)sc2C1 ZINC000008896441 554786148 /nfs/dbraw/zinc/78/61/48/554786148.db2.gz JDPDTUYTXZBVSU-OAHLLOKOSA-N -1 3 498.073 6.811 40 30 JKEBHM N#Cc1c([N-]C(=S)NC(=O)c2cccc3c(Br)cccc23)sc2c1CCC2 ZINC000009142314 554935467 /nfs/dbraw/zinc/93/54/67/554935467.db2.gz TXMSXPHQZCJHQR-UHFFFAOYSA-N -1 3 456.390 5.151 40 30 JKEBHM CC(=[NH+][N-]c1nnc(SCC(=O)NCc2ccc(C(F)(F)F)cc2)[n-]1)c1ccc2ccccc2c1 ZINC000020159864 555676967 /nfs/dbraw/zinc/67/69/67/555676967.db2.gz PZJPRKJFDFUGHL-FJEPWZHXSA-N -1 3 498.534 5.221 40 30 JKEBHM CC(=NNc1nnc(SCC(=O)NCc2ccc(C(F)(F)F)cc2)[n-]1)c1ccc2ccccc2c1 ZINC000020159864 555676970 /nfs/dbraw/zinc/67/69/70/555676970.db2.gz PZJPRKJFDFUGHL-FJEPWZHXSA-N -1 3 498.534 5.221 40 30 JKEBHM Cc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[n-]n(-c4ccccc4)c(=O)c2[C@@H]3c2cccc([N+](=O)[O-])c2)cc1 ZINC000010325912 555684504 /nfs/dbraw/zinc/68/45/04/555684504.db2.gz ASVIYURNABHRSA-CJFMBICVSA-N -1 3 492.535 5.340 40 30 JKEBHM C[C@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)C=Cc3ccc(Cl)cc3Cl)sc2C1 ZINC000014271476 555766325 /nfs/dbraw/zinc/76/63/25/555766325.db2.gz FSRYOJBLXAOILF-ZPMKCOPCSA-N -1 3 450.416 5.578 40 30 JKEBHM Cc1sc([N-]C(=S)NC(=O)c2ccc(-c3ccc(Br)cc3)o2)c(C#N)c1C ZINC000014271461 555766362 /nfs/dbraw/zinc/76/63/62/555766362.db2.gz LOSHHPQWQPYBIB-UHFFFAOYSA-N -1 3 460.378 5.386 40 30 JKEBHM CC(C)(C)[C@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)c3ccc(Cl)cc3Cl)sc2C1 ZINC000014271494 555766394 /nfs/dbraw/zinc/76/63/94/555766394.db2.gz JNPVWWWKUPFNQA-NSHDSACASA-N -1 3 466.459 6.204 40 30 JKEBHM CC(C)(C)[C@@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)c3ccc(Cl)cc3Cl)sc2C1 ZINC000014271492 555766413 /nfs/dbraw/zinc/76/64/13/555766413.db2.gz JNPVWWWKUPFNQA-LLVKDONJSA-N -1 3 466.459 6.204 40 30 JKEBHM COc1ccc(Cl)cc1C(=O)NC(=S)[N-]c1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2 ZINC000014271516 555766630 /nfs/dbraw/zinc/76/66/30/555766630.db2.gz YZLXHLYWUOTTDD-GFCCVEGCSA-N -1 3 462.040 5.560 40 30 JKEBHM Cc1sc([N-]C(=S)NC(=O)/C=C/c2ccc(-c3ccc(C)c(Cl)c3)o2)c(C#N)c1C ZINC000022562314 555934247 /nfs/dbraw/zinc/93/42/47/555934247.db2.gz YFHVNVCSOCZTHZ-VQHVLOKHSA-N -1 3 455.992 5.985 40 30 JKEBHM COc1cc(Br)cc(/C=N/c2sc3c(c2C#N)CCN(Cc2ccccc2)C3)c1[O-] ZINC000023411628 556052503 /nfs/dbraw/zinc/05/25/03/556052503.db2.gz DVWJJDKSDPNFBG-RPPGKUMJSA-N -1 3 482.403 5.405 40 30 JKEBHM CC[C@@H](C)c1ccc2oc(-c3ccc(/N=C/c4cc(Br)cc(C)c4[O-])cc3)nc2c1 ZINC000016610612 556146375 /nfs/dbraw/zinc/14/63/75/556146375.db2.gz QSKGIYXYULYGAZ-PJAVDKHJSA-N -1 3 463.375 7.535 40 30 JKEBHM [O-]c1ccc(Br)cc1/C=N/c1ccc(C23C[C@@H]4C[C@@H](CC(c5ccccc5)(C4)C2)C3)cc1 ZINC000027468893 556279110 /nfs/dbraw/zinc/27/91/10/556279110.db2.gz ZHWRGVYIQPLOJN-TUKNDEIHSA-N -1 3 486.453 7.695 40 30 JKEBHM O=[N+]([O-])c1ccc(-n2c(-c3ccccc3)cc(/C=N/c3cccc([O-])c3)c2-c2ccccc2)cc1 ZINC000059427597 569603662 /nfs/dbraw/zinc/60/36/62/569603662.db2.gz UHDBMEYLMNITJQ-TWKHWXDSSA-N -1 3 459.505 7.176 40 30 JKEBHM COc1ccc(/C=N/c2ccc3nc(SCC(=O)Nc4ccc(C(C)C)cc4)sc3c2)c([O-])c1 ZINC000059459185 569604088 /nfs/dbraw/zinc/60/40/88/569604088.db2.gz SXJDTNQLCSQHOZ-MZJWZYIUSA-N -1 3 491.638 6.615 40 30 JKEBHM [O-]c1ccccc1/C=N/c1ccc2nc(SCc3ccc4c(c3)Cc3ccccc3-4)sc2c1 ZINC000059472550 569604407 /nfs/dbraw/zinc/60/44/07/569604407.db2.gz QAQLGHDOQHGILV-MUFRIFMGSA-N -1 3 464.615 7.616 40 30 JKEBHM O=C(CSc1nc2ccc(/N=C/c3cc(Cl)ccc3[O-])cc2s1)Nc1ccccc1[N+](=O)[O-] ZINC000059474784 569604494 /nfs/dbraw/zinc/60/44/94/569604494.db2.gz UJRHARAGGKFQLA-BHGWPJFGSA-N -1 3 498.973 6.045 40 30 JKEBHM [O-]c1ccc(Br)cc1/C=N/c1ccc(OCC(F)(F)C(F)F)c(C(F)(F)F)c1 ZINC000059475474 569604914 /nfs/dbraw/zinc/60/49/14/569604914.db2.gz IZOSZCCTIPXKHH-IOXBOXJCSA-N -1 3 474.170 6.203 40 30 JKEBHM Cc1ccc(-c2nc(N=NCc3cc(Br)ccc3[O-])sc2-c2ccccc2)cc1 ZINC000059484292 569605128 /nfs/dbraw/zinc/60/51/28/569605128.db2.gz KPDADLPGSOFLIP-AFUMVMLFSA-N -1 3 464.388 6.700 40 30 JKEBHM CCCCCCCCCCCCNC(=O)c1cc(Oc2ccc([N+](=O)[O-])cc2)c2ccccc2c1[O-] ZINC000059662215 569607297 /nfs/dbraw/zinc/60/72/97/569607297.db2.gz NRVQCDOTIRNUSW-UHFFFAOYSA-N -1 3 492.616 7.897 40 30 JKEBHM C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@@H]1c1c([O-])ccc2ccccc21)c1ccc([N+](=O)[O-])cc1 ZINC000059959563 569608250 /nfs/dbraw/zinc/60/82/50/569608250.db2.gz XEQYFPTVDZCLAG-JPXQZSQPSA-N -1 3 480.524 5.221 40 30 JKEBHM N#Cc1c([N-]C(=S)NC(=O)c2sc3cc(Cl)ccc3c2Cl)sc2c1CCC2 ZINC000033622649 569629021 /nfs/dbraw/zinc/62/90/21/569629021.db2.gz IHJIDVSFSXVANZ-UHFFFAOYSA-N -1 3 452.413 6.168 40 30 JKEBHM CCCCCCCCCCCCCC(=O)Oc1ccc(/C=N/c2cccc([N+](=O)[O-])c2)c([O-])c1 ZINC000068603659 569691487 /nfs/dbraw/zinc/69/14/87/569691487.db2.gz PEZRHVOOZRTZPV-SGWCAAJKSA-N -1 3 468.594 7.658 40 30 JKEBHM CCOC(=O)c1ccccc1Oc1ccc(C(F)(F)F)cc1/N=C/c1cc(Cl)ccc1[O-] ZINC000100209606 569755490 /nfs/dbraw/zinc/75/54/90/569755490.db2.gz RJQMZDUBKGOZEC-XODNFHPESA-N -1 3 463.839 6.784 40 30 JKEBHM O=C(CSc1nc2ccc(/N=C/c3ccccc3[O-])cc2s1)Nc1cccc(C(F)(F)F)c1 ZINC000100457639 569761590 /nfs/dbraw/zinc/76/15/90/569761590.db2.gz SHXCXHLKFHPJOA-KKMKTNMSSA-N -1 3 487.528 6.502 40 30 JKEBHM COc1cc(Br)c(Br)c(/C=N\c2ccc(N3CCCCC3)cc2)c1[O-] ZINC000100933814 569776494 /nfs/dbraw/zinc/77/64/94/569776494.db2.gz XJPVAKFNPHWTQI-UUYOSTAYSA-N -1 3 468.189 5.667 40 30 JKEBHM O=C1c2ccccc2C(=O)N1c1ccc(/N=C/c2cc(Cc3ccccc3)ccc2[O-])c(Cl)c1 ZINC000038162565 569799782 /nfs/dbraw/zinc/79/97/82/569799782.db2.gz SICMQZFKYHRPGT-OCSSWDANSA-N -1 3 466.924 6.188 40 30 JKEBHM CCOc1cc(Br)cc(/C=N/c2cccc(-c3nc4cc([C@H](C)CC)ccc4o3)c2)c1[O-] ZINC000038180026 569800242 /nfs/dbraw/zinc/80/02/42/569800242.db2.gz PMZQXGVVOIBTOB-NEZLHVBRSA-N -1 3 493.401 7.626 40 30 JKEBHM CCCCC(=O)Nc1cccc(/N=C/c2c([O-])c(OC)cc(Br)c2Br)c1 ZINC000038179873 569800256 /nfs/dbraw/zinc/80/02/56/569800256.db2.gz XZBFJWATULXROS-SSDVNMTOSA-N -1 3 484.188 5.805 40 30 JKEBHM CC[C@H](C)c1ccc2oc(-c3cccc(/N=C/c4cc(Cc5ccccc5Cl)ccc4[O-])c3)nc2c1 ZINC000038180045 569800291 /nfs/dbraw/zinc/80/02/91/569800291.db2.gz IPPSUNCVDAHSEA-DQKNBXDWSA-N -1 3 495.022 8.709 40 30 JKEBHM CC(C)=CCc1c(C)cc2cc3c(c([O-])c2c1O)C(=O)CC(=O)[C@@]3(CC=C(C)C)C/C=C(\C)CO ZINC000102946623 569829720 /nfs/dbraw/zinc/82/97/20/569829720.db2.gz SGUDGTARBCYZOQ-OJABSEHMSA-N -1 3 476.613 6.629 40 30 JKEBHM O=C1[C@H](/N=C\c2c([O-])ccc3ccccc32)CON1C(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000104098031 569840924 /nfs/dbraw/zinc/84/09/24/569840924.db2.gz FGRZFKGEODEVSX-NNRYEYMRSA-N -1 3 498.582 6.099 40 30 JKEBHM O=C1[C@H](/N=C/c2c([O-])ccc3ccccc32)CON1C(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000104098037 569840946 /nfs/dbraw/zinc/84/09/46/569840946.db2.gz FGRZFKGEODEVSX-NHPPUKNOSA-N -1 3 498.582 6.099 40 30 JKEBHM CC1=C(C(=O)C=C([O-])C(=O)Nc2cc(Cl)c(Cl)cc2Cl)Sc2ccccc2N1 ZINC000104274617 569844602 /nfs/dbraw/zinc/84/46/02/569844602.db2.gz CZSCBCCMDMNCPL-UHFFFAOYSA-N -1 3 455.750 5.563 40 30 JKEBHM CCCCCCCCCCCCCCCCCCNC(=S)N/N=C/c1cc(Cl)ccc1[O-] ZINC000104364868 569845261 /nfs/dbraw/zinc/84/52/61/569845261.db2.gz SMYWFHGKYOOJGS-QUPMIFSKSA-N -1 3 482.178 8.105 40 30 JKEBHM CCOC(=O)c1sc([N-]C(=S)NC(=O)c2sc3cc(Cl)ccc3c2Cl)c(C#N)c1C ZINC000108219107 569859127 /nfs/dbraw/zinc/85/91/27/569859127.db2.gz RKLFDHUIOFBVFY-UHFFFAOYSA-N -1 3 498.438 5.753 40 30 JKEBHM C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CCCC[C@@]43C)[C@@H]1CC[C@]2(O)C/N=C/c1cc(Br)ccc1[O-] ZINC000118918870 569863528 /nfs/dbraw/zinc/86/35/28/569863528.db2.gz NLXAIRBLZJOAOY-TXBJAATDSA-N -1 3 488.510 6.738 40 30 JKEBHM C=CCn1c(SCC(=O)Nc2ccccc2C(C)C)nnc1-c1cc(Br)ccc1[O-] ZINC000408599837 569968131 /nfs/dbraw/zinc/96/81/31/569968131.db2.gz MCPKSXDLAQZUAE-UHFFFAOYSA-N -1 3 487.423 5.453 40 30 JKEBHM N#Cc1c(/N=C/c2ccc([O-])cc2)oc(-c2ccc3c(c2)OCO3)c1-c1ccc2c(c1)OCO2 ZINC000408719749 570026310 /nfs/dbraw/zinc/02/63/10/570026310.db2.gz QJDZLBIDCCWEBT-KVSWJAHQSA-N -1 3 452.422 5.399 40 30 JKEBHM [O-]c1ccc(/N=C/c2cc(-c3ccccc3)n(-c3ccc(Br)cc3)c2-c2ccccc2)cc1 ZINC000408730019 570028929 /nfs/dbraw/zinc/02/89/29/570028929.db2.gz DGAAIXLIGRKKBI-AJBULDERSA-N -1 3 493.404 8.030 40 30 JKEBHM C=CCOc1c(Br)cc(-c2nc3sc4c(c3c(=O)[n-]2)CCCC4)cc1Br ZINC000408734485 570029889 /nfs/dbraw/zinc/02/98/89/570029889.db2.gz GYAYXKGHPOPGBZ-UHFFFAOYSA-N -1 3 496.224 6.033 40 30 JKEBHM COc1cc(/C=C2\SC(=Nc3cc(C)c(Br)c(C)c3)NC2=O)cc(Cl)c1[O-] ZINC000408755129 570035362 /nfs/dbraw/zinc/03/53/62/570035362.db2.gz UDBZMTZOADAIIG-NVNXTCNLSA-N -1 3 467.772 5.325 40 30 JKEBHM O=C(NCc1ccccc1)c1c(/N=C\c2cc(Br)ccc2[O-])sc2c1CCCC2 ZINC000408779531 570041103 /nfs/dbraw/zinc/04/11/03/570041103.db2.gz XUKRKKBVRKWSBS-WGARJPEWSA-N -1 3 469.404 5.776 40 30 JKEBHM Cc1cc(/C=N\c2ccccc2[O-])c(C)n1-c1sc2c(c1C(=O)Nc1ccc(C)cc1)CCCC2 ZINC000408823609 570052208 /nfs/dbraw/zinc/05/22/08/570052208.db2.gz NZTYHCRRDSKUJQ-LQNQUEJISA-N -1 3 483.637 7.051 40 30 JKEBHM COc1cc(Br)cc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CCCC3)c1[O-] ZINC000408849918 570055245 /nfs/dbraw/zinc/05/52/45/570055245.db2.gz AYILQGNDIMQPDY-GATIEOLUSA-N -1 3 489.391 5.377 40 30 JKEBHM CCOc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@H]3CCCC[C@H]3C)C2=O)cc(Cl)c1[O-] ZINC000408859130 570057041 /nfs/dbraw/zinc/05/70/41/570057041.db2.gz WSBJJEVHERUBAL-NTCUJWNISA-N -1 3 471.022 6.627 40 30 JKEBHM CCOc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@@H]3CCCC[C@@H]3C)C2=O)cc(Cl)c1[O-] ZINC000408859131 570057056 /nfs/dbraw/zinc/05/70/56/570057056.db2.gz WSBJJEVHERUBAL-RHJBJXEISA-N -1 3 471.022 6.627 40 30 JKEBHM O=C1/C(=C/c2cc(Br)ccc2[O-])S/C(=N\c2ccccc2F)N1C1CCCCC1 ZINC000408862708 570057578 /nfs/dbraw/zinc/05/75/78/570057578.db2.gz LJRZGHNCZXPNIZ-ORVWWNJKSA-N -1 3 475.383 6.231 40 30 JKEBHM CCOc1cc(/C=C2\S/C(=N\c3ccccc3F)N(C3CCCCC3)C2=O)cc(Cl)c1[O-] ZINC000408868287 570058725 /nfs/dbraw/zinc/05/87/25/570058725.db2.gz PITJNTFVGDCVPU-QFVKKHJYSA-N -1 3 474.985 6.520 40 30 JKEBHM COc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@H]3CCCC[C@H]3C)C2=O)cc(Cl)c1[O-] ZINC000408884253 570063848 /nfs/dbraw/zinc/06/38/48/570063848.db2.gz XKYHUIBRSBJBBD-VQZFLOQNSA-N -1 3 456.995 6.237 40 30 JKEBHM O=C1NC(=Nc2ccc(Cl)c(Cl)c2)S/C1=C\c1ccc([O-])c(I)c1 ZINC000408904200 570070332 /nfs/dbraw/zinc/07/03/32/570070332.db2.gz GIUDHGFXKVPEOZ-NSIKDUERSA-N -1 3 491.137 5.195 40 30 JKEBHM CCCN1C(=O)/C(=C\c2cc(I)c([O-])c(OC)c2)S/C1=N\c1ccccc1 ZINC000408905479 570070604 /nfs/dbraw/zinc/07/06/04/570070604.db2.gz AQMZMFOCXUURPX-JRLDGGGSSA-N -1 3 494.354 5.019 40 30 JKEBHM CCOc1cc(/C=C2/S/C(=N\c3ccccc3)N([C@H](C)c3ccccc3)C2=O)cc(Cl)c1[O-] ZINC000408907651 570071264 /nfs/dbraw/zinc/07/12/64/570071264.db2.gz OKOGWTDCUPUNLY-PECCYGSPSA-N -1 3 479.001 6.810 40 30 JKEBHM CCOc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N([C@H](C)CC)C2=O)cc(Br)c1[O-] ZINC000408909943 570072210 /nfs/dbraw/zinc/07/22/10/570072210.db2.gz FROMPQVUEWFDLY-NKMCWBCSSA-N -1 3 489.435 6.264 40 30 JKEBHM CCOc1cc(/C=C2/S/C(=N\c3ccccc3CC)N(CC)C2=O)cc(Br)c1[O-] ZINC000408913067 570073853 /nfs/dbraw/zinc/07/38/53/570073853.db2.gz PITLZKQOKWAMNF-XFKFKZEQSA-N -1 3 475.408 5.740 40 30 JKEBHM C[C@@H](c1ccccc1)N1C(=O)/C(=C\c2cc(Br)ccc2[O-])S/C1=N\c1ccccc1 ZINC000408914209 570074385 /nfs/dbraw/zinc/07/43/85/570074385.db2.gz WDKFFVXSGVLCPZ-OXOFAPQTSA-N -1 3 479.399 6.520 40 30 JKEBHM C[C@H](c1ccccc1)N1C(=O)/C(=C\c2cc(Br)ccc2[O-])S/C1=N\c1ccccc1 ZINC000408914205 570074388 /nfs/dbraw/zinc/07/43/88/570074388.db2.gz WDKFFVXSGVLCPZ-AWBWHEFQSA-N -1 3 479.399 6.520 40 30 JKEBHM CCCCN1C(=O)/C(=C\c2cc(Br)c([O-])c(OCC)c2)S/C1=N\c1ccc(C)cc1 ZINC000408915447 570075050 /nfs/dbraw/zinc/07/50/50/570075050.db2.gz YNFDKJRRBZAHIG-SQJAOTTLSA-N -1 3 489.435 6.266 40 30 JKEBHM CCCN1C2=C(C(=O)CC(C)(C)C2)C(c2cc(Cl)c([O-])c(OC)c2)C2=C1CC(C)(C)CC2=O ZINC000408919376 570076634 /nfs/dbraw/zinc/07/66/34/570076634.db2.gz XAWYKOXMZZLEFO-UHFFFAOYSA-N -1 3 472.025 6.150 40 30 JKEBHM C=CCc1cc(/C=N/c2sc3c(c2C(=O)NCc2ccccc2)CCCC3)cc(OC)c1[O-] ZINC000408992385 570094464 /nfs/dbraw/zinc/09/44/64/570094464.db2.gz AVXFDPPTZGLBFK-STBIYBPSSA-N -1 3 460.599 5.750 40 30 JKEBHM CCOC(=O)C1=C(Nc2ccccc2)SC(=Cc2cc(Br)c([O-])c(OCC)c2)C1=O ZINC000408999186 570096064 /nfs/dbraw/zinc/09/60/64/570096064.db2.gz SYFDIHODURNMDP-ATVHPVEESA-N -1 3 490.375 5.097 40 30 JKEBHM CCOc1cc(/C=N/[O-])cc(I)c1OCc1ccc(Cl)c(Cl)c1 ZINC000253577703 570103899 /nfs/dbraw/zinc/10/38/99/570103899.db2.gz XJMFZABEWKESKK-DNTJNYDQSA-N -1 3 466.102 5.384 40 30 JKEBHM CCCN1C2=C(C(=O)CC(C)(C)C2)C(c2cc(Br)ccc2[O-])C2=C1CC(C)(C)CC2=O ZINC000409032468 570106029 /nfs/dbraw/zinc/10/60/29/570106029.db2.gz CEAXLCNRMYAOGC-UHFFFAOYSA-N -1 3 486.450 6.250 40 30 JKEBHM COc1cc(/C=C2\S/C(=N/c3ccc(Cl)cc3)N(CC(C)C)C2=O)cc(Cl)c1[O-] ZINC000409076971 570120350 /nfs/dbraw/zinc/12/03/50/570120350.db2.gz CCXMWYNJFZFPMT-NSSJTHLCSA-N -1 3 451.375 5.968 40 30 JKEBHM O=c1c2c3c(sc2ncn1/N=C/c1cc(C24CC5CC(CC(C5)C2)C4)ccc1[O-])CCCC3 ZINC000409084898 570122844 /nfs/dbraw/zinc/12/28/44/570122844.db2.gz QZDXUHBWSIQSKE-IPPBACCNSA-N -1 3 459.615 5.392 40 30 JKEBHM C=CCc1cc(/C=C2/SC([N-]C(C)=O)=NC2=O)cc(OC)c1OCc1ccc(Cl)cc1Cl ZINC000409090803 570124734 /nfs/dbraw/zinc/12/47/34/570124734.db2.gz QHIRMAMUJAMOKY-KEBDBYFISA-N -1 3 491.396 5.416 40 30 JKEBHM CCCN1C(=O)/C(=C/c2cc(Br)c([O-])c(OCC)c2)S/C1=N/c1ccc(Cl)cc1 ZINC000409091637 570124977 /nfs/dbraw/zinc/12/49/77/570124977.db2.gz QWDICKATPXOKEP-FKHPOCDDSA-N -1 3 495.826 6.221 40 30 JKEBHM C=CCc1cc(/C=C2/SC([N-]C(C)=O)=NC2=O)cc(OCC)c1OCc1ccccc1Cl ZINC000409092284 570125245 /nfs/dbraw/zinc/12/52/45/570125245.db2.gz VDFRLMRYXGAGOS-FYJGNVAPSA-N -1 3 470.978 5.153 40 30 JKEBHM C=CCc1cc(/C=C2/SC([N-]C(C)=O)=NC2=O)cc(OC)c1OCc1cccc2ccccc21 ZINC000409093024 570125483 /nfs/dbraw/zinc/12/54/83/570125483.db2.gz YNNHWMHMINFMRK-BUVRLJJBSA-N -1 3 472.566 5.262 40 30 JKEBHM O=[N+]([O-])c1cc(/C=N\c2ccc([O-])cc2)ccc1Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 ZINC000409109388 570131453 /nfs/dbraw/zinc/13/14/53/570131453.db2.gz CTJXVDNOFDARKT-MUXKCCDJSA-N -1 3 496.470 6.678 40 30 JKEBHM CCOc1cc(/C=N/c2ccc(Oc3ccccc3)cc2)cc(I)c1[O-] ZINC000409219758 570173945 /nfs/dbraw/zinc/17/39/45/570173945.db2.gz UPNBAPOPLHVRHY-OEAKJJBVSA-N -1 3 459.283 5.938 40 30 JKEBHM CCOc1cc(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)cc(Br)c1[O-] ZINC000409238773 570181049 /nfs/dbraw/zinc/18/10/49/570181049.db2.gz LDTLLPIPOYFFIW-CXUHLZMHSA-N -1 3 467.772 5.407 40 30 JKEBHM CCCCCCCCOc1c(Br)cc(/C=C2/SC([N-]C(C)=O)=NC2=O)cc1OC ZINC000408539310 570191245 /nfs/dbraw/zinc/19/12/45/570191245.db2.gz GSLNKQZZVWYWGK-QGOAFFKASA-N -1 3 483.428 5.303 40 30 JKEBHM CCOc1cc(COc2c(Br)cc(/C=N\[O-])cc2OC)ccc1OCc1ccccc1 ZINC000408540255 570191392 /nfs/dbraw/zinc/19/13/92/570191392.db2.gz PFMSRASBLQQWFC-WGARJPEWSA-N -1 3 486.362 5.823 40 30 JKEBHM O=c1c2ccccc2nc(-c2cc3cc(Br)ccc3o2)n1N=Cc1ccccc1[O-] ZINC000409284565 570192149 /nfs/dbraw/zinc/19/21/49/570192149.db2.gz TZVNHKVPPWFDOZ-UHFFFAOYSA-N -1 3 460.287 5.160 40 30 JKEBHM COc1cc(Cl)cc(C=Nn2c(=O)c3ccccc3nc2-c2cc(C(C)C)c(OC)cc2C)c1[O-] ZINC000409285261 570192296 /nfs/dbraw/zinc/19/22/96/570192296.db2.gz WBEHDQZLLVQFFN-UHFFFAOYSA-N -1 3 491.975 5.754 40 30 JKEBHM CCOc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)(C)C)cc(Cl)c1[O-] ZINC000409290665 570193890 /nfs/dbraw/zinc/19/38/90/570193890.db2.gz ACUYJGARBUGOGX-UHFFFAOYSA-N -1 3 478.774 5.096 40 30 JKEBHM COc1cc(Br)cc(C=Nn2c(=O)c3ccccc3nc2-c2cc3ccccc3o2)c1[O-] ZINC000409296228 570195330 /nfs/dbraw/zinc/19/53/30/570195330.db2.gz QBDUVGILEKXMMX-UHFFFAOYSA-N -1 3 490.313 5.169 40 30 JKEBHM COc1cc(Cl)cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C2CCCCC2)c1[O-] ZINC000409317915 570200536 /nfs/dbraw/zinc/20/05/36/570200536.db2.gz SQSVKYNEQRLRSW-UHFFFAOYSA-N -1 3 490.785 5.457 40 30 JKEBHM CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1[O-] ZINC000409322475 570201437 /nfs/dbraw/zinc/20/14/37/570201437.db2.gz XOPJMIHKSNEGRW-LLVKDONJSA-N -1 3 479.172 5.023 40 30 JKEBHM CCC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)CSc3n[n-]c(-c4ccccn4)n3)sc2C1 ZINC000408582723 570207101 /nfs/dbraw/zinc/20/71/01/570207101.db2.gz POLPLNQYOYKQJX-AWEZNQCLSA-N -1 3 466.636 5.072 40 30 JKEBHM CCC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)CSc3n[n-]c(COc4ccccc4)n3)sc2C1 ZINC000408583832 570207433 /nfs/dbraw/zinc/20/74/33/570207433.db2.gz XFCCKTSJLCPLME-INIZCTEOSA-N -1 3 495.674 5.589 40 30 JKEBHM CCCCN1C(=O)/C(=C/c2c(Oc3ccc(C(C)(C)C)cc3)nc3ccccn3c2=O)S[C@@H]1[S-] ZINC000026779632 520553972 /nfs/dbraw/zinc/55/39/72/520553972.db2.gz QRFPUKZPWPTGPE-FMSWRSJMSA-N -1 3 495.670 5.714 40 30 JKEBHM CCOc1cc(Br)cc(/C=N/c2ccc3oc(-c4cccc(Cl)c4)nc3c2)c1[O-] ZINC000003139217 520652006 /nfs/dbraw/zinc/65/20/06/520652006.db2.gz ZKPXOXUHSLQQDD-BRJLIKDPSA-N -1 3 471.738 6.766 40 30 JKEBHM CCOc1cc(Cl)cc(/C=N/c2ccc3oc(-c4c(F)c(F)c(F)c(F)c4F)nc3c2)c1[O-] ZINC000016688214 520734953 /nfs/dbraw/zinc/73/49/53/520734953.db2.gz UVZRZVBNFWAJKT-JBQSXSRFSA-N -1 3 482.792 6.699 40 30 JKEBHM CCOc1cc(OCc2ccccc2Cl)ccc1C=C1CCCC(C(=O)C(F)(F)F)=C1[O-] ZINC000015229282 520772655 /nfs/dbraw/zinc/77/26/55/520772655.db2.gz MBXOOZQJRJZOEH-VQYBVHPRSA-N -1 3 466.883 6.829 40 30 JKEBHM COc1cc(Br)c(Br)c(/C=N/c2ccc(N3CCCCC3)cc2)c1[O-] ZINC000016194708 522021266 /nfs/dbraw/zinc/02/12/66/522021266.db2.gz XJPVAKFNPHWTQI-WSDLNYQXSA-N -1 3 468.189 5.667 40 30 JKEBHM C[C@@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)c3ccc(-c4cccc(Cl)c4)o3)sc2C1 ZINC000022562306 524720882 /nfs/dbraw/zinc/72/08/82/524720882.db2.gz MDIVONRMRRVXPZ-GFCCVEGCSA-N -1 3 455.992 5.785 40 30 JKEBHM Cc1cc(I)cc(/C=N/c2ccc(-c3nc4ccccc4s3)cc2)c1[O-] ZINC000016269544 525011217 /nfs/dbraw/zinc/01/12/17/525011217.db2.gz WMRMFNJXMCXWMP-FSJBWODESA-N -1 3 470.335 6.333 40 30 JKEBHM O=C(CCSc1nnc(NN=Cc2ccc(F)cc2)[n-]1)N(c1ccccc1)c1ccccc1 ZINC000009695136 526546168 /nfs/dbraw/zinc/54/61/68/526546168.db2.gz INLBQYKCNZPRCE-YZSQISJMSA-N -1 3 460.538 5.237 40 30 JKEBHM O=C(CCSc1nnc([N-][NH+]=Cc2ccc(F)cc2)[n-]1)N(c1ccccc1)c1ccccc1 ZINC000009695136 526546177 /nfs/dbraw/zinc/54/61/77/526546177.db2.gz INLBQYKCNZPRCE-YZSQISJMSA-N -1 3 460.538 5.237 40 30 JKEBHM O=C1[C@@H](Cc2cc(Cl)ccc2Cl)S/C(=N\N=C\c2ccccc2[O-])N1Cc1ccco1 ZINC000001776900 553987843 /nfs/dbraw/zinc/98/78/43/553987843.db2.gz JYGCNCZIOGAVQM-ASEOHWHWSA-N -1 3 474.369 5.369 40 30 JKEBHM CCOC(=O)c1c(/N=C/c2cc(Br)cc(OCC)c2[O-])sc2c1CCCC2 ZINC000001955303 554007733 /nfs/dbraw/zinc/00/77/33/554007733.db2.gz QTYJMGWTLHPPDZ-SSDVNMTOSA-N -1 3 452.370 5.421 40 30 JKEBHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccccc4s3)[C@H]2c2ccc3c(c2)OCO3)cc1 ZINC000006406381 554533666 /nfs/dbraw/zinc/53/36/66/554533666.db2.gz KDDIIWGMQOXPBG-QFIPXVFZSA-N -1 3 470.506 5.116 40 30 JKEBHM C[C@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)c3ccc(-c4cccc([N+](=O)[O-])c4)o3)sc2C1 ZINC000008831559 554722684 /nfs/dbraw/zinc/72/26/84/554722684.db2.gz STOQUGKGXVICGH-LBPRGKRZSA-N -1 3 466.544 5.040 40 30 JKEBHM Cc1ccc(-c2ccc(C(=O)NC(=S)[N-]c3sc4c(c3C#N)CC[C@@H](C)C4)o2)cc1Cl ZINC000008831554 554722696 /nfs/dbraw/zinc/72/26/96/554722696.db2.gz SXYPTRHHVZWWGZ-GFCCVEGCSA-N -1 3 470.019 6.093 40 30 JKEBHM Cc1ccc(-c2ccc(C(=O)NC(=S)[N-]c3sc4c(c3C#N)CC[C@H](C)C4)o2)cc1Cl ZINC000008831555 554722732 /nfs/dbraw/zinc/72/27/32/554722732.db2.gz SXYPTRHHVZWWGZ-LBPRGKRZSA-N -1 3 470.019 6.093 40 30 JKEBHM COc1ccc(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cc1Cl ZINC000008831564 554722749 /nfs/dbraw/zinc/72/27/49/554722749.db2.gz WFFZYWZOYXCSHK-CYBMUJFWSA-N -1 3 462.040 5.560 40 30 JKEBHM CC(C)(C)[C@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)C=Cc3ccc(Cl)cc3)sc2C1 ZINC000008831581 554722997 /nfs/dbraw/zinc/72/29/97/554722997.db2.gz XGCOOHBAYLNPBT-VQCVXAJWSA-N -1 3 458.052 5.951 40 30 JKEBHM CC(C)(C)[C@@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)C=Cc3ccc(Cl)cc3)sc2C1 ZINC000008831580 554723036 /nfs/dbraw/zinc/72/30/36/554723036.db2.gz XGCOOHBAYLNPBT-KDHUCADRSA-N -1 3 458.052 5.951 40 30 JKEBHM CC(C)(C)[C@@H]1CCc2c(C#N)c([N-]C(=O)c3ccc(-c4cccc(Cl)c4Cl)o3)sc2C1 ZINC000008832425 554726598 /nfs/dbraw/zinc/72/65/98/554726598.db2.gz WXDKJPIMNSCQCB-CYBMUJFWSA-N -1 3 473.425 7.590 40 30 JKEBHM COC(=O)c1sc([N-]C(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3Cl)o2)c(C#N)c1C ZINC000008832882 554728842 /nfs/dbraw/zinc/72/88/42/554728842.db2.gz ZACKDHDMSMNERK-UHFFFAOYSA-N -1 3 494.381 5.408 40 30 JKEBHM N#Cc1c2c(sc1[N-]C(=S)NC(=O)C=Cc1ccc(-c3ccc(Cl)cc3Cl)o1)CCC2 ZINC000008833087 554729567 /nfs/dbraw/zinc/72/95/67/554729567.db2.gz FLSHUHHMCKRCER-RMKNXTFCSA-N -1 3 488.421 6.202 40 30 JKEBHM C[C@@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)c3ccc(-c4ccc(Cl)cc4Cl)o3)sc2C1 ZINC000008896320 554785808 /nfs/dbraw/zinc/78/58/08/554785808.db2.gz FEQBLNBPPHBVML-LLVKDONJSA-N -1 3 490.437 6.438 40 30 JKEBHM CC(C)(C)[C@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)c3cccc4c(Cl)cccc34)sc2C1 ZINC000008896466 554786132 /nfs/dbraw/zinc/78/61/32/554786132.db2.gz XIPDZLLOKRQFIS-AWEZNQCLSA-N -1 3 482.074 6.704 40 30 JKEBHM CC(C)(C)[C@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)c3ccc(-c4ccccc4)cc3)sc2C1 ZINC000008896426 554786134 /nfs/dbraw/zinc/78/61/34/554786134.db2.gz BWRQXVVTRBQWPT-FQEVSTJZSA-N -1 3 473.667 6.565 40 30 JKEBHM CC(C)(C)[C@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)C=Cc3ccc(Cl)cc3Cl)sc2C1 ZINC000008896435 554786144 /nfs/dbraw/zinc/78/61/44/554786144.db2.gz BUSRHEPLMDLTCY-KVEVGEHQSA-N -1 3 492.497 6.604 40 30 JKEBHM CC(C)(C)[C@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)c3ccc(-c4ccc(Cl)cc4)o3)sc2C1 ZINC000008896446 554786150 /nfs/dbraw/zinc/78/61/50/554786150.db2.gz JDPDTUYTXZBVSU-HNNXBMFYSA-N -1 3 498.073 6.811 40 30 JKEBHM COc1c(F)c(F)c(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)c(F)c1F ZINC000008896482 554786298 /nfs/dbraw/zinc/78/62/98/554786298.db2.gz JCQPTXFVNFUSJF-SECBINFHSA-N -1 3 499.555 5.463 40 30 JKEBHM COc1ccc(-c2cc(-c3ccccc3)nc(N=NCc3c([O-])ccc4ccccc43)n2)cc1OC ZINC000013305373 555374672 /nfs/dbraw/zinc/37/46/72/555374672.db2.gz ZAEMQCWOBJAQED-UXHLAJHPSA-N -1 3 476.536 6.133 40 30 JKEBHM CCCCCCOc1ccc(NC(=O)[C@@H]2CC(=O)[N-]/C(=N/N=C(/C)c3ccc(F)cc3)S2)cc1 ZINC000013423976 555397898 /nfs/dbraw/zinc/39/78/98/555397898.db2.gz QAZMAJFAPFCGGN-KIKHOGTISA-N -1 3 484.597 5.125 40 30 JKEBHM [O-]c1c(Br)cc(Br)cc1C=NNc1ncnc2sc3c(c21)CCCC3 ZINC000013477077 555403188 /nfs/dbraw/zinc/40/31/88/555403188.db2.gz WFYVRHKTDQLOLB-QPJQQBGISA-N -1 3 482.201 5.247 40 30 JKEBHM Cc1cc(NN=Cc2cc(Br)ccc2[O-])nc(-c2ccc(Br)cc2)n1 ZINC000013563082 555498148 /nfs/dbraw/zinc/49/81/48/555498148.db2.gz VXPXPEPOZLQDDA-UFFVCSGVSA-N -1 3 462.145 5.129 40 30 JKEBHM Cc1cc(N=NCc2cc(Br)ccc2[O-])nc(-c2ccc(Br)cc2)n1 ZINC000013563082 555498149 /nfs/dbraw/zinc/49/81/49/555498149.db2.gz VXPXPEPOZLQDDA-UFFVCSGVSA-N -1 3 462.145 5.129 40 30 JKEBHM CCOc1cc(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@@H](C)C3)cc(OCC)c1OCC ZINC000010039397 555604687 /nfs/dbraw/zinc/60/46/87/555604687.db2.gz ZRFNOBQMTSIIMC-CQSZACIVSA-N -1 3 487.647 5.067 40 30 JKEBHM CC(=[NH+][N-]c1nnc(SCC(=O)Nc2cccc3ccccc32)[n-]1)c1ccc(Br)cc1 ZINC000020159919 555676936 /nfs/dbraw/zinc/67/69/36/555676936.db2.gz HJFDKMNIFFEOHW-VULFUBBASA-N -1 3 495.406 5.287 40 30 JKEBHM COc1cccc(C(C)=NNc2nnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)[n-]2)c1 ZINC000020159901 555677109 /nfs/dbraw/zinc/67/71/09/555677109.db2.gz IYRLFRSTMVWJOK-LUOAPIJWSA-N -1 3 498.918 5.052 40 30 JKEBHM COc1cccc(C(C)=[NH+][N-]c2nnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)[n-]2)c1 ZINC000020159901 555677110 /nfs/dbraw/zinc/67/71/10/555677110.db2.gz IYRLFRSTMVWJOK-LUOAPIJWSA-N -1 3 498.918 5.052 40 30 JKEBHM N#Cc1c2c(sc1[N-]C(=S)NC(=O)c1ccc(-c3ccc(Cl)c(Cl)c3)o1)CCC2 ZINC000014269960 555760650 /nfs/dbraw/zinc/76/06/50/555760650.db2.gz PPBWWOVLGBAJTE-UHFFFAOYSA-N -1 3 462.383 5.802 40 30 JKEBHM CC(C)(C)[C@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)c3ccc(Cl)c(Cl)c3)sc2C1 ZINC000014271497 555766443 /nfs/dbraw/zinc/76/64/43/555766443.db2.gz HDWADXSHZPNEEE-LBPRGKRZSA-N -1 3 466.459 6.204 40 30 JKEBHM CCCCOc1cccc(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)c1 ZINC000014271512 555766676 /nfs/dbraw/zinc/76/66/76/555766676.db2.gz HAKAVFAVWUEFNR-QGZVFWFLSA-N -1 3 469.676 6.076 40 30 JKEBHM CC(C)(C)c1ccc(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cc1 ZINC000014271530 555766726 /nfs/dbraw/zinc/76/67/26/555766726.db2.gz DDRSHXKETPMINK-KRWDZBQOSA-N -1 3 453.677 6.195 40 30 JKEBHM CC(C)(C)[C@@H]1CCc2c(C#N)c([N-]C(=O)c3ccc(-c4cc(Cl)ccc4Cl)o3)sc2C1 ZINC000014273278 555772684 /nfs/dbraw/zinc/77/26/84/555772684.db2.gz REJJZZFFMJILOJ-CYBMUJFWSA-N -1 3 473.425 7.590 40 30 JKEBHM N#Cc1c2c(sc1N1C(=O)[C@@H]3C(=C1[O-])ON(c1ccc(Cl)cc1)[C@H]3c1ccccc1)CCCC2 ZINC000011666626 555797252 /nfs/dbraw/zinc/79/72/52/555797252.db2.gz HZEMEAFFKBPSFH-VABKMULXSA-N -1 3 489.984 5.203 40 30 JKEBHM [O-]c1ccc(Br)cc1CN=Nc1nc(-c2ccc(Br)cc2)cs1 ZINC000012197245 555942357 /nfs/dbraw/zinc/94/23/57/555942357.db2.gz OBBOUDFGWYNATP-UFWORHAWSA-N -1 3 453.159 5.487 40 30 JKEBHM CC[C@H](C)c1ccc2oc(-c3ccc(/N=C/c4cc(Cc5ccccc5Cl)ccc4[O-])cc3)nc2c1 ZINC000022754385 555953354 /nfs/dbraw/zinc/95/33/54/555953354.db2.gz LKCDGWNEYKBOMA-DQKNBXDWSA-N -1 3 495.022 8.709 40 30 JKEBHM CC[C@@H](C)c1ccc2oc(-c3ccc(/N=C/c4cc(Cc5ccccc5Cl)ccc4[O-])cc3)nc2c1 ZINC000022754381 555953406 /nfs/dbraw/zinc/95/34/06/555953406.db2.gz LKCDGWNEYKBOMA-ZBNAGYFTSA-N -1 3 495.022 8.709 40 30 JKEBHM COc1ccc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccc(C(C)C)cc2)cc1Cl ZINC000027061650 556273274 /nfs/dbraw/zinc/27/32/74/556273274.db2.gz MQPVNLQUFINXSL-QFIPXVFZSA-N -1 3 467.974 6.316 40 30 JKEBHM Cc1cc(/N=C/c2cc(Cc3ccccc3Cl)ccc2[O-])ccc1NC(=O)c1cc2ccccc2o1 ZINC000032112028 556420878 /nfs/dbraw/zinc/42/08/78/556420878.db2.gz BKNPDGPLODJPOU-KCSSXMTESA-N -1 3 494.978 7.694 40 30 JKEBHM Cc1cc(Br)cc(/C=N/c2ccc3oc(-c4cccc5c(Cl)cccc45)nc3c2)c1[O-] ZINC000032114478 556421072 /nfs/dbraw/zinc/42/10/72/556421072.db2.gz HKTQPDVXIDUONA-XODNFHPESA-N -1 3 491.772 7.829 40 30 JKEBHM [O-]c1ccc(Cc2ccccc2)cc1/C=N/c1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1 ZINC000032115099 556422157 /nfs/dbraw/zinc/42/21/57/556422157.db2.gz WBOXNGSRWGYACZ-IBBHUPRXSA-N -1 3 474.894 7.473 40 30 JKEBHM COc1cc(Br)cc(/C=N/c2ccc3oc(-c4cc(F)c(F)cc4Cl)nc3c2)c1[O-] ZINC000032115287 556422462 /nfs/dbraw/zinc/42/24/62/556422462.db2.gz ZHUJIUYGLSBEAS-JQAMDZJQSA-N -1 3 493.691 6.654 40 30 JKEBHM Cc1cc(C)c(NC(=O)CSc2nc3ccc(/N=C/c4ccccc4[O-])cc3s2)c(C)c1 ZINC000059461298 569604221 /nfs/dbraw/zinc/60/42/21/569604221.db2.gz UYFYLWZLYAEZSN-LGJNPRDNSA-N -1 3 461.612 6.409 40 30 JKEBHM O=C(CSc1nc2ccc(/N=C/c3cc(Cl)ccc3[O-])cc2s1)Nc1ccc([N+](=O)[O-])cc1 ZINC000059474807 569604537 /nfs/dbraw/zinc/60/45/37/569604537.db2.gz ZAEYHMRUHWVVGX-BHGWPJFGSA-N -1 3 498.973 6.045 40 30 JKEBHM COc1cc(/C=C2\S/C(=N/c3cccc(Cl)c3Cl)NC2=O)cc(Br)c1[O-] ZINC000059566617 569606956 /nfs/dbraw/zinc/60/69/56/569606956.db2.gz UGSHGSDAWGEOCY-QPEQYQDCSA-N -1 3 474.163 5.362 40 30 JKEBHM Cc1ccc([C@H]2[C@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C([O-])=C3ON2c2ccccc2C)cc1 ZINC000090443184 569720785 /nfs/dbraw/zinc/72/07/85/569720785.db2.gz TWFMEZWEOBBCSZ-DSITVLBTSA-N -1 3 483.593 5.167 40 30 JKEBHM CCCCCCCCCCCCCCCc1ccc(/C=N/S(=O)(=O)c2ccc(N)cc2)c([O-])c1 ZINC000095101137 569721631 /nfs/dbraw/zinc/72/16/31/569721631.db2.gz NKBVBBJWPLRAFX-JJKYIXSRSA-N -1 3 486.722 7.416 40 30 JKEBHM Cc1ccc(C(=O)C2=C(Nc3ccccc3)C(=O)N(c3ccc([O-])cc3)[C@H]2c2ccccc2Cl)cc1 ZINC000095101375 569721816 /nfs/dbraw/zinc/72/18/16/569721816.db2.gz YXMWATWPMBFKBT-NDEPHWFRSA-N -1 3 494.978 6.691 40 30 JKEBHM C[C@H](Sc1nc2ccc(/N=C/c3cc(Cl)ccc3[O-])cc2s1)C(=O)Nc1nccs1 ZINC000100097248 569752860 /nfs/dbraw/zinc/75/28/60/569752860.db2.gz KPGBTDBBCXCXJM-MOSLJXCSSA-N -1 3 475.020 5.982 40 30 JKEBHM O=C(CSc1nc2ccc(N=Cc3ccccc3[O-])cc2s1)c1ccc(-c2ccccc2)cc1 ZINC000100457514 569761501 /nfs/dbraw/zinc/76/15/01/569761501.db2.gz YNWPMORPGCYKPS-STBIYBPSSA-N -1 3 480.614 7.395 40 30 JKEBHM O=[N+]([O-])c1ccc(-n2c(-c3ccccc3)cc(/C=N/c3ccccc3[O-])c2-c2ccccc2)cc1 ZINC000100456568 569761512 /nfs/dbraw/zinc/76/15/12/569761512.db2.gz QFZRCNOTRTVMDJ-TWKHWXDSSA-N -1 3 459.505 7.176 40 30 JKEBHM CC(N=Nc1nc2ccc(Br)cc2c(-c2ccccc2)n1)c1c([O-])ccc2ccccc21 ZINC000100711852 569767492 /nfs/dbraw/zinc/76/74/92/569767492.db2.gz HSVWVJCZRWETLY-OKCVXOCRSA-N -1 3 483.369 6.754 40 30 JKEBHM O=C1N=C(N2N=C(c3ccccc3)C[C@H]2c2ccccc2[O-])/C(=N/Nc2ccc(Cl)cc2)S1 ZINC000036633743 569779468 /nfs/dbraw/zinc/77/94/68/569779468.db2.gz ZTNHUUGORXJTPZ-CEUZYJICSA-N -1 3 475.961 5.888 40 30 JKEBHM N#Cc1c2c(sc1N1C(=O)[C@H]3C(=C1[O-])ON(c1ccc(Cl)cc1)[C@H]3c1ccccc1)CCCC2 ZINC000101125927 569783671 /nfs/dbraw/zinc/78/36/71/569783671.db2.gz HZEMEAFFKBPSFH-VJBWXMMDSA-N -1 3 489.984 5.203 40 30 JKEBHM CC[C@H](C)c1ccc2oc(-c3cccc(/N=C/c4cc(Br)cc(OC)c4[O-])c3)nc2c1 ZINC000038180021 569800264 /nfs/dbraw/zinc/80/02/64/569800264.db2.gz VACSTMDXPYOUAA-FYDYWCEBSA-N -1 3 479.374 7.236 40 30 JKEBHM CC[C@H](C)c1ccc2oc(-c3cccc(/N=C/c4cc(Br)cc(C)c4[O-])c3)nc2c1 ZINC000038180035 569800266 /nfs/dbraw/zinc/80/02/66/569800266.db2.gz HDCIVACANLAUAR-FYDYWCEBSA-N -1 3 463.375 7.535 40 30 JKEBHM [O-]c1ccc2ccccc2c1/C=N/c1ccc(C23C[C@@H]4C[C@@H](CC(c5ccccc5)(C4)C2)C3)cc1 ZINC000038186850 569800485 /nfs/dbraw/zinc/80/04/85/569800485.db2.gz ISBNBHDLTSIZJO-PRBCJXKZSA-N -1 3 457.617 8.086 40 30 JKEBHM C=CCn1c(SCC(=O)Nc2ccc(C(F)F)cc2)nnc1-c1cc(Br)ccc1[O-] ZINC000038187749 569800541 /nfs/dbraw/zinc/80/05/41/569800541.db2.gz MGLHSMIYBKKKQN-UHFFFAOYSA-N -1 3 495.349 5.268 40 30 JKEBHM CCCCCCCCOc1ccc(C(=O)Oc2ccc(/C=N/c3ccc(/C(C)=N/[O-])cc3)cc2)cc1 ZINC000103012450 569831611 /nfs/dbraw/zinc/83/16/11/569831611.db2.gz OWVYKEKXZBMFNT-FEBMMXQDSA-N -1 3 486.612 7.594 40 30 JKEBHM CCCCCCCCCCCCCCCCS(=O)(=O)[N-]/N=C/c1ccc2c(c1)OCO2 ZINC000104082444 569840571 /nfs/dbraw/zinc/84/05/71/569840571.db2.gz FSOHDXNWCISAQL-LKUDQCMESA-N -1 3 452.661 6.150 40 30 JKEBHM [O-]c1ccc(Br)cc1/C=N\c1c2cc(Br)ccc2oc1NC1CCCCC1 ZINC000104301497 569844971 /nfs/dbraw/zinc/84/49/71/569844971.db2.gz DAWWAPUPNAZLOX-MSXFZWOLSA-N -1 3 492.211 7.159 40 30 JKEBHM COc1cc(-c2c(-c3ccc(O)c(OC)c3)oc(/C=N\c3ccccc3)c2[N+](=O)[O-])ccc1[O-] ZINC000104301317 569844992 /nfs/dbraw/zinc/84/49/92/569844992.db2.gz RTEJNTMHKKJOBQ-WGARJPEWSA-N -1 3 460.442 5.701 40 30 JKEBHM CCN(CC)c1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CCCC3)c([O-])c1 ZINC000107323360 569856400 /nfs/dbraw/zinc/85/64/00/569856400.db2.gz WWIYVXQYQHGTOZ-DICXZTSXSA-N -1 3 451.592 5.452 40 30 JKEBHM C=CCOc1cccc(NC(=O)c2ccc([N-]S(=O)(=O)c3ccc(C)cc3)c(Cl)c2)c1 ZINC000216436901 569878818 /nfs/dbraw/zinc/87/88/18/569878818.db2.gz VINIQWGZHMNGRZ-UHFFFAOYSA-N -1 3 456.951 5.266 40 30 JKEBHM C=CCn1c(SCC(=O)Nc2ccccc2C(=O)Nc2cccc(C)c2)nnc1-c1ccccc1[O-] ZINC000408599413 569968207 /nfs/dbraw/zinc/96/82/07/569968207.db2.gz HBEYVKBCWXDPCF-UHFFFAOYSA-N -1 3 499.596 5.128 40 30 JKEBHM C=CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccc(Cl)cc3Cl)cc2)cc1 ZINC000408681015 570012449 /nfs/dbraw/zinc/01/24/49/570012449.db2.gz VQDASECLGAHQDJ-UHFFFAOYSA-N -1 3 477.369 5.611 40 30 JKEBHM C=CCc1cc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccc(Cl)cc3Cl)cc2)ccc1OC ZINC000408705998 570024912 /nfs/dbraw/zinc/02/49/12/570024912.db2.gz SKSYPOYQGIKDPA-UHFFFAOYSA-N -1 3 491.396 5.784 40 30 JKEBHM COc1cc(/C=N/c2oc(-c3ccc4c(c3)OCO4)c(-c3ccc4c(c3)OCO4)c2C#N)ccc1[O-] ZINC000408719008 570026217 /nfs/dbraw/zinc/02/62/17/570026217.db2.gz FIJQONRNQKFOMJ-XKJRVUDJSA-N -1 3 482.448 5.407 40 30 JKEBHM COc1cc(-c2nc3ccc(Br)cn3c2/N=C/c2ccc(Cl)cc2Cl)ccc1[O-] ZINC000408721464 570026819 /nfs/dbraw/zinc/02/68/19/570026819.db2.gz QZRJEBVQAKMMFC-KIBLKLHPSA-N -1 3 491.172 6.535 40 30 JKEBHM C=CCOc1ccc(NC(=O)C(C)(C)[N-]S(=O)(=O)Cc2cc(F)ccc2Cl)c2ccccc12 ZINC000225923841 570027957 /nfs/dbraw/zinc/02/79/57/570027957.db2.gz ZQAYVNVLWCWYGP-UHFFFAOYSA-N -1 3 490.984 5.034 40 30 JKEBHM O=C1CSC(=N/N=C/c2cc(Cl)cc(Cl)c2OCc2ccc(Cl)cc2Cl)[N-]1 ZINC000408735169 570030164 /nfs/dbraw/zinc/03/01/64/570030164.db2.gz KXPVJAFTDFWZGZ-GEVRCRHISA-N -1 3 463.173 5.432 40 30 JKEBHM CCOc1ccc(-n2c(-c3ccccc3)cc(/C=N/c3cccc([O-])c3)c2-c2ccccc2)cc1 ZINC000408741526 570032286 /nfs/dbraw/zinc/03/22/86/570032286.db2.gz JJQQKZAXWGHHAW-WEMUVCOSSA-N -1 3 458.561 7.666 40 30 JKEBHM COc1cc(/C=C2/SC(=Nc3cc(Cl)ccc3Cl)NC2=O)cc(Br)c1[O-] ZINC000408750071 570033829 /nfs/dbraw/zinc/03/38/29/570033829.db2.gz XCJUZZWEVKBNNG-MKMNVTDBSA-N -1 3 474.163 5.362 40 30 JKEBHM CCOc1cc(/C=C2/SC(=Nc3ccc(Cl)cc3)NC2=O)cc(Br)c1[O-] ZINC000408752173 570034673 /nfs/dbraw/zinc/03/46/73/570034673.db2.gz GPQFLZSSJHFOQU-OQLLNIDSSA-N -1 3 453.745 5.098 40 30 JKEBHM O=C(NCc1ccco1)c1c2c(sc1/N=C\c1cc(Br)ccc1[O-])CCCC2 ZINC000408858935 570057024 /nfs/dbraw/zinc/05/70/24/570057024.db2.gz RONGDSCBFZTHQP-MYKKPKGFSA-N -1 3 459.365 5.369 40 30 JKEBHM CCOc1cc(/C=C2/S/C(=N\c3cc(C)ccc3C)N(CC)C2=O)cc(Br)c1[O-] ZINC000408905654 570070556 /nfs/dbraw/zinc/07/05/56/570070556.db2.gz BWYFZAOWLZRIQB-RVFNTIOESA-N -1 3 475.408 5.794 40 30 JKEBHM CCOc1cc(/C=C2/S/C(=N\c3c(C)cccc3C)N(CC)C2=O)cc(Br)c1[O-] ZINC000408906369 570070843 /nfs/dbraw/zinc/07/08/43/570070843.db2.gz ITCMVQLJNHUWLU-PUCVJYRNSA-N -1 3 475.408 5.794 40 30 JKEBHM COc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(CCc3ccccc3)C2=O)cc(Cl)c1[O-] ZINC000408909432 570071916 /nfs/dbraw/zinc/07/19/16/570071916.db2.gz CWJPSTYYLSXEME-AQTFJQEXSA-N -1 3 479.001 6.209 40 30 JKEBHM CCc1ccccc1/N=C1\S/C(=C/c2cc(Cl)c([O-])c(OC)c2)C(=O)N1C1CCCCC1 ZINC000408910533 570072516 /nfs/dbraw/zinc/07/25/16/570072516.db2.gz HAZFSFZLAUCTOS-NUVWRXCPSA-N -1 3 471.022 6.553 40 30 JKEBHM CCOc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(Cc3ccccc3)C2=O)cc(Cl)c1[O-] ZINC000408912938 570073671 /nfs/dbraw/zinc/07/36/71/570073671.db2.gz OSBDHOFPFOMDHU-KIZKDISCSA-N -1 3 479.001 6.557 40 30 JKEBHM CCOc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(CC(C)C)C2=O)cc(Br)c1[O-] ZINC000408915690 570075367 /nfs/dbraw/zinc/07/53/67/570075367.db2.gz ZKQMOZVDZQYHFD-GYOQDEGTSA-N -1 3 489.435 6.122 40 30 JKEBHM CN1C(=O)/C(=C/c2ccc([O-])c(I)c2)SC1=Nc1ccc2ccccc2c1 ZINC000408965624 570087353 /nfs/dbraw/zinc/08/73/53/570087353.db2.gz WLKYCYYZQQQRLB-AXBFJITISA-N -1 3 486.334 5.384 40 30 JKEBHM C=CCc1cc(/C=N/c2sc3c(c2C(=O)Nc2ccccc2)CCCCCC3)cc(OCC)c1[O-] ZINC000408973161 570089121 /nfs/dbraw/zinc/08/91/21/570089121.db2.gz ZHWZWAQPUILLIN-NDZAJKAJSA-N -1 3 488.653 7.243 40 30 JKEBHM CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3cccc([O-])c3)c2C(=O)Nc2ccc(Cl)cc2)C1 ZINC000409081534 570121826 /nfs/dbraw/zinc/12/18/26/570121826.db2.gz PVUOLGRVGMTOCM-PYWPZVNCSA-N -1 3 467.034 7.261 40 30 JKEBHM CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3ccccc3[O-])c2C(=O)Nc2ccc(Cl)cc2)C1 ZINC000409082589 570122073 /nfs/dbraw/zinc/12/20/73/570122073.db2.gz MOFPJZWHVVXJMP-HVAQTUQNSA-N -1 3 467.034 7.261 40 30 JKEBHM CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3ccc([O-])cc3)c2C(=O)Nc2ccc(Cl)cc2)C1 ZINC000409082485 570122096 /nfs/dbraw/zinc/12/20/96/570122096.db2.gz JHTTXOZTTIKCMV-PYWPZVNCSA-N -1 3 467.034 7.261 40 30 JKEBHM CCOc1cc(/C=C2/S/C(=N/c3ccc(OC)cc3)N(CC)C2=O)cc(Br)c1[O-] ZINC000409232075 570178137 /nfs/dbraw/zinc/17/81/37/570178137.db2.gz GVRNYKZHCRBDGX-WNEPPRNQSA-N -1 3 477.380 5.186 40 30 JKEBHM CCOc1cc(/C=C2/S/C(=N/c3ccc(F)cc3)N(CC)C2=O)cc(Br)c1[O-] ZINC000409233070 570178517 /nfs/dbraw/zinc/17/85/17/570178517.db2.gz DDKSTLGVTPFTSQ-ZXMQTSGQSA-N -1 3 465.344 5.316 40 30 JKEBHM CCOc1cc(C=Nn2c(=O)c3ccccc3nc2-c2cc3ccccc3o2)cc(Cl)c1[O-] ZINC000409281353 570191344 /nfs/dbraw/zinc/19/13/44/570191344.db2.gz LGZJOYGRSWRVAS-UHFFFAOYSA-N -1 3 459.889 5.450 40 30 JKEBHM O=c1c2ccccc2nc(-c2cc3ccccc3o2)n1N=Cc1cc(Br)ccc1[O-] ZINC000409287761 570193002 /nfs/dbraw/zinc/19/30/02/570193002.db2.gz YXRDQKAUTFGEFK-UHFFFAOYSA-N -1 3 460.287 5.160 40 30 JKEBHM COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc(Cl)c([O-])c(OC)c3)cc21 ZINC000409287669 570193035 /nfs/dbraw/zinc/19/30/35/570193035.db2.gz XVTKJCUATSVWTN-UHFFFAOYSA-N -1 3 475.888 5.068 40 30 JKEBHM COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(Cl)ccc2[O-])cc1C(C)C ZINC000409292351 570194321 /nfs/dbraw/zinc/19/43/21/570194321.db2.gz DQSGGYNEKWOKRV-UHFFFAOYSA-N -1 3 461.949 5.745 40 30 JKEBHM COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc(Br)ccc3[O-])cc21 ZINC000409296080 570195302 /nfs/dbraw/zinc/19/53/02/570195302.db2.gz GZGBPJXEZGMARV-UHFFFAOYSA-N -1 3 490.313 5.169 40 30 JKEBHM CCC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)CSc3nnc(-c4ccco4)[n-]3)sc2C1 ZINC000408581171 570206709 /nfs/dbraw/zinc/20/67/09/570206709.db2.gz HBAPNNCSZPPCPS-CYBMUJFWSA-N -1 3 455.609 5.270 40 30 JKEBHM CCC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)CSc3nc(-c4ccco4)n[n-]3)sc2C1 ZINC000408581171 570206710 /nfs/dbraw/zinc/20/67/10/570206710.db2.gz HBAPNNCSZPPCPS-CYBMUJFWSA-N -1 3 455.609 5.270 40 30 JKEBHM CCC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)CSc3n[n-]c(-c4ccco4)n3)sc2C1 ZINC000408581171 570206711 /nfs/dbraw/zinc/20/67/11/570206711.db2.gz HBAPNNCSZPPCPS-CYBMUJFWSA-N -1 3 455.609 5.270 40 30 JKEBHM CCC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)CSc3n[n-]c(-c4ccccn4)n3)sc2C1 ZINC000408582724 570207079 /nfs/dbraw/zinc/20/70/79/570207079.db2.gz POLPLNQYOYKQJX-CQSZACIVSA-N -1 3 466.636 5.072 40 30 JKEBHM Cc1cc(I)c([O-])c(/C=N/c2ccc3oc(-c4ccc(Cl)cc4)nc3c2)c1 ZINC000003050811 194218816 /nfs/dbraw/zinc/21/88/16/194218816.db2.gz DJZRDICLPZPJCW-BHGWPJFGSA-N -1 3 488.712 6.517 40 30 JKEBHM C=CCc1cccc(/C=N/c2cc(NS(=O)(=O)c3ccc(C)cc3)c(Cl)cc2Cl)c1[O-] ZINC000003146175 194231967 /nfs/dbraw/zinc/23/19/67/194231967.db2.gz QWGPVXPNTCISJB-VULFUBBASA-N -1 3 475.397 6.287 40 30 JKEBHM COc1cc(-c2nc3ccccn3c2/N=C/c2cccn2-c2ccc([N+](=O)[O-])cc2)ccc1[O-] ZINC000059639113 195410986 /nfs/dbraw/zinc/41/09/86/195410986.db2.gz WPTDLBJBZSLFCQ-WGOQTCKBSA-N -1 3 453.458 5.165 40 30 JKEBHM CC(C)CCSc1nnc(NN=Cc2ccccc2OCc2cccc(Br)c2)[n-]1 ZINC000009695141 519679329 /nfs/dbraw/zinc/67/93/29/519679329.db2.gz NKNZDNOUYFTCBJ-YDZHTSKRSA-N -1 3 474.428 5.730 40 30 JKEBHM CC(C)CCSc1nnc([N-][NH+]=Cc2ccccc2OCc2cccc(Br)c2)[n-]1 ZINC000009695141 519679332 /nfs/dbraw/zinc/67/93/32/519679332.db2.gz NKNZDNOUYFTCBJ-YDZHTSKRSA-N -1 3 474.428 5.730 40 30 JKEBHM CCOc1cc(Br)c(Br)c(/C=N/c2ccccc2C(F)(F)F)c1[O-] ZINC000016688129 520648534 /nfs/dbraw/zinc/64/85/34/520648534.db2.gz ZGRNQMMFTZCKKN-GZIVZEMBSA-N -1 3 467.079 6.085 40 30 JKEBHM CCOc1cc(Br)c(Br)c(/C=N/c2cc(Cl)ccc2Cl)c1[O-] ZINC000003141686 520649342 /nfs/dbraw/zinc/64/93/42/520649342.db2.gz AGUBZKKIPNJWSJ-IFRROFPPSA-N -1 3 467.972 6.373 40 30 JKEBHM CCOc1cc(Br)c(Br)c(/C=C2/S/C(=N/c3ccccc3)NC2=O)c1[O-] ZINC000016688118 520649722 /nfs/dbraw/zinc/64/97/22/520649722.db2.gz MUGMOWFWCLKJIV-RIYZIHGNSA-N -1 3 498.196 5.208 40 30 JKEBHM CCOc1cc(Br)cc(/C=N/c2cccc(-c3nc4ccc(C)cc4o3)c2C)c1[O-] ZINC000003034052 520651507 /nfs/dbraw/zinc/65/15/07/520651507.db2.gz PCSRQRSUURPMFY-LGJNPRDNSA-N -1 3 465.347 6.729 40 30 JKEBHM CCN(CC)c1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccccc2)CCCC3)c([O-])c1 ZINC000016678439 520884966 /nfs/dbraw/zinc/88/49/66/520884966.db2.gz GQBLFMJSCJRXPN-MIXAMLLLSA-N -1 3 461.631 5.859 40 30 JKEBHM COc1c(Cl)cc(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@H](C)C3)cc1Cl ZINC000022536036 521837117 /nfs/dbraw/zinc/83/71/17/521837117.db2.gz HMAIHOQBRGRALG-VIFPVBQESA-N -1 3 454.404 5.187 40 30 JKEBHM COc1cc(Br)cc(/C=N/c2ccc3oc(-c4ccc(Cl)cc4Cl)nc3c2)c1[O-] ZINC000003066501 522027124 /nfs/dbraw/zinc/02/71/24/522027124.db2.gz KIJLPQLFHWRTRS-KIBLKLHPSA-N -1 3 492.156 7.029 40 30 JKEBHM COc1ccc(/C(=N/N=C(\c2ccccc2)c2ccc(OC)cc2O)c2ccccc2)c([O-])c1 ZINC000016215378 523358767 /nfs/dbraw/zinc/35/87/67/523358767.db2.gz QIYBVQRACSJHHO-QAVVBOBSSA-N -1 3 452.510 5.405 40 30 JKEBHM COc1ccc(/C=N/c2cc(/N=C\c3ccc(OC)c(O)c3)ccc2OC(F)(F)C(F)F)cc1[O-] ZINC000003242673 523451949 /nfs/dbraw/zinc/45/19/49/523451949.db2.gz GHOJYENFZYJRSA-UQTTYRPXSA-N -1 3 492.425 5.853 40 30 JKEBHM C[C@@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)c3cccc4c(Br)cccc34)sc2C1 ZINC000022741551 524721181 /nfs/dbraw/zinc/72/11/81/524721181.db2.gz OAOMXFYRNOSAIM-GFCCVEGCSA-N -1 3 484.444 5.787 40 30 JKEBHM Cc1cc([O-])c(/C=N/c2ccc3oc(-c4cccc(Br)c4)nc3c2)c(C)c1Cl ZINC000016267674 525307424 /nfs/dbraw/zinc/30/74/24/525307424.db2.gz HPZFWFXSKQKLFA-OPEKNORGSA-N -1 3 455.739 6.984 40 30 JKEBHM Cc1ccc(Nc2nc(N=NCc3ccccc3F)nc([N-]c3ccc([N+](=O)[O-])cc3)n2)cc1C ZINC000015134999 525326958 /nfs/dbraw/zinc/32/69/58/525326958.db2.gz AIATWNMVVSTTDZ-VULFUBBASA-N -1 3 472.484 5.469 40 30 JKEBHM Cc1ccc(S(=O)(=O)[N-]c2cc(/N=C/c3ccc(N(C)C)cc3)c(Cl)cc2Cl)cc1 ZINC000003075014 525592838 /nfs/dbraw/zinc/59/28/38/525592838.db2.gz ZRMBYOHECWIGSQ-AFUMVMLFSA-N -1 3 462.402 5.919 40 30 JKEBHM COc1ccc2nc(C=Cc3ccccc3)cc(NN=Cc3cc(Br)ccc3[O-])c2c1 ZINC000016227747 525659048 /nfs/dbraw/zinc/65/90/48/525659048.db2.gz RVOSIAJQBJTYMJ-UPNTTZCHSA-N -1 3 474.358 6.328 40 30 JKEBHM Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1/N=C/c1cc(Cc2ccccc2Cl)ccc1[O-] ZINC000016311765 525823298 /nfs/dbraw/zinc/82/32/98/525823298.db2.gz DFMSDXBSMXCRDE-WCMJOSRZSA-N -1 3 487.386 8.157 40 30 JKEBHM [O-]c1ccc(Br)cc1/C=N/c1ccc2oc(-c3c(F)c(F)c(F)c(F)c3F)nc2c1 ZINC000016431015 526342116 /nfs/dbraw/zinc/34/21/16/526342116.db2.gz DSCHZGYTIWXPDO-OAHLVZFQSA-N -1 3 483.190 6.409 40 30 JKEBHM [O-]c1ccc(Cc2ccccc2Cl)cc1/C=N/c1cc(C(F)(F)F)ccc1N1CCOCC1 ZINC000016450177 526344468 /nfs/dbraw/zinc/34/44/68/526344468.db2.gz JSKVPTJLLQBJQI-OKCVXOCRSA-N -1 3 474.910 6.242 40 30 JKEBHM [O-]c1ccc(Cc2ccccc2)cc1/C=N/c1ccc2oc(-c3ccc4ccccc4c3)nc2c1 ZINC000020522953 526345393 /nfs/dbraw/zinc/34/53/93/526345393.db2.gz LVJFYHAJNIJWQF-UZWMFBFFSA-N -1 3 454.529 7.695 40 30 JKEBHM [O-]c1ccc(I)cc1C=Nc1ccc2[nH]c(-c3ccc(F)cc3)nc2c1 ZINC000015134757 526350737 /nfs/dbraw/zinc/35/07/37/526350737.db2.gz CTYKZCXTWQVJTR-FOKLQQMPSA-N -1 3 457.246 5.430 40 30 JKEBHM [O-]C1=C(C[C@H]2CCCO2)C(=S)SC1=Cc1cn(Cc2cccc(F)c2)c2ccccc12 ZINC000022532508 526943133 /nfs/dbraw/zinc/94/31/33/526943133.db2.gz YDGQBJPEBBQJHC-LZGNUZBMSA-N -1 3 451.588 5.998 40 30 JKEBHM O=C(CSc1nnc(N=NC=CCc2ccccc2)[n-]1)Nc1ccc(Cl)c(C(F)(F)F)c1 ZINC000020508620 527049265 /nfs/dbraw/zinc/04/92/65/527049265.db2.gz JVPVJYGMGLURIQ-NMBKOFFWSA-N -1 3 480.903 5.319 40 30 JKEBHM O=C(CSc1nc(N=NC=CCc2ccccc2)n[n-]1)Nc1ccc(Cl)c(C(F)(F)F)c1 ZINC000020508620 527049272 /nfs/dbraw/zinc/04/92/72/527049272.db2.gz JVPVJYGMGLURIQ-NMBKOFFWSA-N -1 3 480.903 5.319 40 30 JKEBHM CCOC(=O)c1c(-c2ccc(C)cc2C)csc1/N=C\c1c2c(ccc1[O-])oc1c2CCCC1 ZINC000002287229 554133806 /nfs/dbraw/zinc/13/38/06/554133806.db2.gz ZTWMMNISFPNCHJ-NUJZUDFISA-N -1 3 473.594 7.290 40 30 JKEBHM N#Cc1c(SCC(=O)Nc2ccc(Br)cc2)nc2c(c1-c1ccc([O-])cc1)CCCC2 ZINC000003146467 554427717 /nfs/dbraw/zinc/42/77/17/554427717.db2.gz LLMZQTRCGAGTAF-UHFFFAOYSA-N -1 3 494.414 5.698 40 30 JKEBHM CCOC(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000005920564 554496049 /nfs/dbraw/zinc/49/60/49/554496049.db2.gz YADCAHVGBNIIRI-SANMLTNESA-N -1 3 499.563 5.778 40 30 JKEBHM CCOC(=O)c1ccc(N2C(=O)C([O-])=C(C(=O)c3ccc(OC)cc3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000005920564 554496051 /nfs/dbraw/zinc/49/60/51/554496051.db2.gz YADCAHVGBNIIRI-SANMLTNESA-N -1 3 499.563 5.778 40 30 JKEBHM COc1cc([C@@H]2C(C(=O)Nc3ccccc3C)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1[O-] ZINC000006444329 554538593 /nfs/dbraw/zinc/53/85/93/554538593.db2.gz ZDERFNIMTSFBCI-JOCHJYFZSA-N -1 3 497.389 5.078 40 30 JKEBHM CC(C)Oc1ccc(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cc1 ZINC000008831572 554722991 /nfs/dbraw/zinc/72/29/91/554722991.db2.gz WXBTUQOKDKSSRK-MRXNPFEDSA-N -1 3 455.649 5.685 40 30 JKEBHM Cc1sc([N-]C(=S)NC(=O)C=Cc2ccc(-c3ccc(Cl)cc3Cl)o2)c(C#N)c1C ZINC000008896313 554785850 /nfs/dbraw/zinc/78/58/50/554785850.db2.gz QVHATEOFMIMVFC-VMPITWQZSA-N -1 3 476.410 6.330 40 30 JKEBHM COc1c(Cl)cc(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cc1Cl ZINC000008896387 554786112 /nfs/dbraw/zinc/78/61/12/554786112.db2.gz IZBNZJPWHKCEGF-LBPRGKRZSA-N -1 3 496.485 6.213 40 30 JKEBHM CC(C)(C)[C@@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)C=Cc3ccc(Cl)cc3Cl)sc2C1 ZINC000008896430 554786141 /nfs/dbraw/zinc/78/61/41/554786141.db2.gz BUSRHEPLMDLTCY-VZUFXWRPSA-N -1 3 492.497 6.604 40 30 JKEBHM COc1cc2ccccc2cc1C(=O)NC(=S)[N-]c1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2 ZINC000008896400 554786153 /nfs/dbraw/zinc/78/61/53/554786153.db2.gz WMSLSOLADVKPEM-QGZVFWFLSA-N -1 3 477.655 6.059 40 30 JKEBHM Cc1c(C#N)c([N-]C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)sc1C(=O)Nc1cccc(C)c1C ZINC000009059269 554877882 /nfs/dbraw/zinc/87/78/82/554877882.db2.gz PFYUFAVQHXZSAD-UHFFFAOYSA-N -1 3 468.922 5.611 40 30 JKEBHM COc1ccc(/C=N/c2c(-c3ccc([O-])c(OC)c3)nc3ccccn32)cc1Br ZINC000013477983 555403101 /nfs/dbraw/zinc/40/31/01/555403101.db2.gz FIEIGONTKPAVSB-ZMOGYAJESA-N -1 3 452.308 5.237 40 30 JKEBHM COc1ccc(-c2nc(/N=C/c3ccc(OC)cc3[O-])sc2-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000019894553 555532846 /nfs/dbraw/zinc/53/28/46/555532846.db2.gz NRQODNBSOBGDPQ-AFUMVMLFSA-N -1 3 461.499 5.859 40 30 JKEBHM O=[N+]([O-])c1ccc(-c2sc(/N=C/c3ccc4ccccc4c3[O-])nc2-c2ccc(Cl)cc2)cc1 ZINC000019894549 555532976 /nfs/dbraw/zinc/53/29/76/555532976.db2.gz LZGZUPXHMQTSAK-RWPZCVJISA-N -1 3 485.952 7.648 40 30 JKEBHM CC(=[NH+][N-]c1nnc(SCC(=O)Nc2ccccc2C(F)(F)F)[n-]1)c1ccc2ccccc2c1 ZINC000020159924 555677014 /nfs/dbraw/zinc/67/70/14/555677014.db2.gz BGVKGTMKLQZBFH-IPPBACCNSA-N -1 3 484.507 5.544 40 30 JKEBHM CC(=NNc1nnc(SCC(=O)Nc2ccccc2C(F)(F)F)[n-]1)c1ccc2ccccc2c1 ZINC000020159924 555677016 /nfs/dbraw/zinc/67/70/16/555677016.db2.gz BGVKGTMKLQZBFH-IPPBACCNSA-N -1 3 484.507 5.544 40 30 JKEBHM COc1ccc(NC(=O)c2ccc(N=NCc3c([O-])ccc4ccccc43)c([N+](=O)[O-])c2)cc1 ZINC000020249399 555743697 /nfs/dbraw/zinc/74/36/97/555743697.db2.gz ZUIVCDJMYAVMEU-CVKSISIWSA-N -1 3 456.458 5.161 40 30 JKEBHM N#Cc1c2c(sc1[N-]C(=S)NC(=O)c1ccc(-c3ccc(Cl)c(Cl)c3)o1)CCCC2 ZINC000014274785 555777951 /nfs/dbraw/zinc/77/79/51/555777951.db2.gz PHEZFSHLPIONSW-UHFFFAOYSA-N -1 3 476.410 6.192 40 30 JKEBHM N#Cc1c2c(sc1[N-]C(=S)NC(=O)C=Cc1ccc(-c3cc(Cl)cc(Cl)c3)o1)CCC2 ZINC000014274961 555778635 /nfs/dbraw/zinc/77/86/35/555778635.db2.gz JNQQUGWVYOEDCS-FNORWQNLSA-N -1 3 488.421 6.202 40 30 JKEBHM CCOc1ccc(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cc1[N+](=O)[O-] ZINC000014276461 555783604 /nfs/dbraw/zinc/78/36/04/555783604.db2.gz TWWGTBRAYUTAQB-CQSZACIVSA-N -1 3 486.619 5.204 40 30 JKEBHM C=CCc1cc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3cccc(Cl)c3Cl)cc2)ccc1OC ZINC000014399795 555805174 /nfs/dbraw/zinc/80/51/74/555805174.db2.gz HCDZGAOEQRITMQ-UHFFFAOYSA-N -1 3 491.396 5.784 40 30 JKEBHM C=CCc1cc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3c(C)cccc3C)cc2)ccc1OC ZINC000014400170 555805708 /nfs/dbraw/zinc/80/57/08/555805708.db2.gz ASMAXWUXTNBSSJ-UHFFFAOYSA-N -1 3 450.560 5.094 40 30 JKEBHM O=c1c2c([n-]n1-c1ccccc1)NC1=C(C(=O)C[C@@H](c3ccccc3)C1)[C@H]2c1cccc([N+](=O)[O-])c1 ZINC000014608275 555836831 /nfs/dbraw/zinc/83/68/31/555836831.db2.gz LJYVLXKJJULRCW-YADARESESA-N -1 3 478.508 5.032 40 30 JKEBHM CC[C@@H](C)c1ccc2oc(-c3ccc(/N=C/c4cc(Br)cc(OC)c4[O-])cc3)nc2c1 ZINC000022715776 555947416 /nfs/dbraw/zinc/94/74/16/555947416.db2.gz ROHMCJHBGLOHKC-PJAVDKHJSA-N -1 3 479.374 7.236 40 30 JKEBHM O=C1[C@H](Cc2cc(Cl)ccc2Cl)S/C(=N\N=C\c2ccccc2[O-])N1Cc1ccco1 ZINC000012538094 556011513 /nfs/dbraw/zinc/01/15/13/556011513.db2.gz JYGCNCZIOGAVQM-JWUHMJKCSA-N -1 3 474.369 5.369 40 30 JKEBHM CC[C@H](C)c1ccc2oc(-c3ccc(/N=C/c4cc(Br)cc(C)c4[O-])cc3)nc2c1 ZINC000016610616 556146355 /nfs/dbraw/zinc/14/63/55/556146355.db2.gz QSKGIYXYULYGAZ-FYDYWCEBSA-N -1 3 463.375 7.535 40 30 JKEBHM [O-]c1ccc(Cc2ccccc2)cc1/C=N/c1ccc2oc(-c3cccc4ccccc43)nc2c1 ZINC000027838439 556309162 /nfs/dbraw/zinc/30/91/62/556309162.db2.gz AKRZIVNFDCLZLJ-UZWMFBFFSA-N -1 3 454.529 7.695 40 30 JKEBHM Cc1cc(Br)cc(/C=N/c2ccc(NC(=O)c3cc4ccccc4o3)c(C)c2)c1[O-] ZINC000032114541 556421048 /nfs/dbraw/zinc/42/10/48/556421048.db2.gz ZGBGVYBALUKFSH-LGJNPRDNSA-N -1 3 463.331 6.521 40 30 JKEBHM CCCCC(=O)Nc1ccc(/N=C/c2cc(Cc3ccccc3Cl)ccc2[O-])cc1OC ZINC000032114994 556421949 /nfs/dbraw/zinc/42/19/49/556421949.db2.gz ZQOSCCMPTYEMAH-OGLMXYFKSA-N -1 3 450.966 6.524 40 30 JKEBHM Cc1cc(Br)cc(/C=N/c2ccc3oc(-c4cc(F)c(F)cc4Cl)nc3c2)c1[O-] ZINC000032115226 556422198 /nfs/dbraw/zinc/42/21/98/556422198.db2.gz WGXTYSQDRCACBN-JQAMDZJQSA-N -1 3 477.692 6.954 40 30 JKEBHM COc1cc(Br)cc(/C=N/c2sc3c(c2C(=O)Nc2ccccc2)CCCC3)c1[O-] ZINC000059198942 569602364 /nfs/dbraw/zinc/60/23/64/569602364.db2.gz MQCRWUKPJUPBFS-DHRITJCHSA-N -1 3 485.403 6.107 40 30 JKEBHM CC(C)c1ccc(NC(=O)CSc2nc3ccc(/N=C/c4ccccc4[O-])cc3s2)cc1 ZINC000059459182 569604067 /nfs/dbraw/zinc/60/40/67/569604067.db2.gz OOGSBERWNLOIEE-VULFUBBASA-N -1 3 461.612 6.607 40 30 JKEBHM [O-]c1ccc(Cl)cc1/C=N/c1ccc2nc(SCc3c(Cl)cccc3Cl)sc2c1 ZINC000059461271 569604202 /nfs/dbraw/zinc/60/42/02/569604202.db2.gz YFLRCGWLCFTHIY-KIBLKLHPSA-N -1 3 479.841 8.005 40 30 JKEBHM O=C(CSc1nc2ccc(/N=C/c3c([O-])ccc4ccccc43)cc2s1)NC[C@H]1CCCO1 ZINC000059474830 569604570 /nfs/dbraw/zinc/60/45/70/569604570.db2.gz QFEQGYYVYLEFIQ-WGFYCLKKSA-N -1 3 477.611 5.293 40 30 JKEBHM CC(C)CN(CC(C)C)S(=O)(=O)c1cc(/N=C/c2ccccc2[O-])ccc1N1CCCCC1 ZINC000059489814 569605833 /nfs/dbraw/zinc/60/58/33/569605833.db2.gz YASTWBOSFJZWFG-WPWMEQJKSA-N -1 3 471.667 5.436 40 30 JKEBHM Cc1cccc(Nc2nc(N=NCc3cc(Cl)ccc3[O-])nc(N3CCC(C)CC3)n2)c1C ZINC000059596822 569607058 /nfs/dbraw/zinc/60/70/58/569607058.db2.gz PTKNDEMMXXGYOD-VULFUBBASA-N -1 3 465.989 5.273 40 30 JKEBHM C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@H]1c1c([O-])ccc2ccccc21)c1ccc([N+](=O)[O-])cc1 ZINC000059959560 569608215 /nfs/dbraw/zinc/60/82/15/569608215.db2.gz XEQYFPTVDZCLAG-CZECRJHMSA-N -1 3 480.524 5.221 40 30 JKEBHM O=C1/C(=C/c2cc(Cl)ccc2[O-])S/C(=N\c2ccc(Cl)cc2)N1c1ccc(Cl)cc1 ZINC000033741869 569633208 /nfs/dbraw/zinc/63/32/08/569633208.db2.gz URDNIPDKCTUKAP-LUCNWFJPSA-N -1 3 475.784 7.161 40 30 JKEBHM O=C1/C(=C/c2cc(Br)ccc2[O-])S/C(=N\c2ccccc2)N1c1ccccc1 ZINC000033869797 569636757 /nfs/dbraw/zinc/63/67/57/569636757.db2.gz TWVDTQQZUKKHOT-NJMAKWBESA-N -1 3 451.345 5.963 40 30 JKEBHM COc1ccc(NC2=C(C(=O)c3ccccc3)[C@@H](c3ccccc3)N(c3ccc([O-])cc3)C2=O)cc1 ZINC000095101377 569721809 /nfs/dbraw/zinc/72/18/09/569721809.db2.gz FTZVHUJNQXYHPB-MUUNZHRXSA-N -1 3 476.532 5.738 40 30 JKEBHM CCOc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(c3ccc(C)cc3)C2=O)cc(Cl)c1[O-] ZINC000100230996 569755994 /nfs/dbraw/zinc/75/59/94/569755994.db2.gz SYAZJZLVXLBFGS-KIZKDISCSA-N -1 3 479.001 6.870 40 30 JKEBHM COc1ccc([N+](=O)[O-])cc1CSc1nc2ccc(/N=C/c3cc(Cl)ccc3[O-])cc2s1 ZINC000100292695 569756935 /nfs/dbraw/zinc/75/69/35/569756935.db2.gz ZYHAWJUGSDLRFJ-BHGWPJFGSA-N -1 3 485.974 6.615 40 30 JKEBHM O=C(CSc1nc2ccc(N=Cc3c([O-])ccc4ccccc43)cc2s1)c1ccc(F)cc1 ZINC000100457519 569761499 /nfs/dbraw/zinc/76/14/99/569761499.db2.gz PGTPCBOZCZTGNE-CCVNUDIWSA-N -1 3 472.566 7.020 40 30 JKEBHM CCCCCCCCCCCCOc1ccc(C(CC)=NNc2ccc([N+](=O)[O-])cc2)c([O-])c1 ZINC000100943458 569777008 /nfs/dbraw/zinc/77/70/08/569777008.db2.gz YNACSGMNAWUVQJ-PBBVDAKRSA-N -1 3 469.626 7.826 40 30 JKEBHM O=C1N=C(N2N=C(c3ccccc3)C[C@H]2c2ccccc2O)/C(=N/[N-]c2ccccc2[N+](=O)[O-])S1 ZINC000036633747 569779487 /nfs/dbraw/zinc/77/94/87/569779487.db2.gz QBKGHKXMVYOAHH-XSMOSBQLSA-N -1 3 486.513 5.142 40 30 JKEBHM O=C1N=C(N2N=C(c3ccccc3)C[C@@H]2c2ccccc2O)/C(=N/[N-]c2ccccc2[N+](=O)[O-])S1 ZINC000036633748 569779533 /nfs/dbraw/zinc/77/95/33/569779533.db2.gz QBKGHKXMVYOAHH-SDZWUPGVSA-N -1 3 486.513 5.142 40 30 JKEBHM O=[N+]([O-])c1cc(C(F)(F)F)ccc1N=NCc1cc(Br)cc(Br)c1[O-] ZINC000038160410 569799569 /nfs/dbraw/zinc/79/95/69/569799569.db2.gz KGACLERIPOCFMZ-CGOBSMCZSA-N -1 3 483.038 5.290 40 30 JKEBHM CCOc1cc(Br)cc(/C=N/c2ccc(N3C(=O)c4ccccc4C3=O)cc2Cl)c1[O-] ZINC000038162647 569799826 /nfs/dbraw/zinc/79/98/26/569799826.db2.gz XYAGFGZCIJRJER-RPPGKUMJSA-N -1 3 499.748 5.758 40 30 JKEBHM CC[C@@H](C)c1ccc2oc(-c3cccc(/N=C/c4cc(Cc5ccccc5Cl)ccc4[O-])c3)nc2c1 ZINC000038180044 569800249 /nfs/dbraw/zinc/80/02/49/569800249.db2.gz IPPSUNCVDAHSEA-ZBNAGYFTSA-N -1 3 495.022 8.709 40 30 JKEBHM CCCCCCCCCCCCCCCCNC(=S)N/N=C/c1cc(Br)ccc1[O-] ZINC000104376671 569845483 /nfs/dbraw/zinc/84/54/83/569845483.db2.gz ABIPBTUKTPGTJE-NHFJDJAPSA-N -1 3 498.575 7.434 40 30 JKEBHM CC(C)[C@@H]1[N-]C(=O)O[C@@H]1CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000106775405 569855692 /nfs/dbraw/zinc/85/56/92/569855692.db2.gz KIONFYCZIQVYKJ-RQJHMYQMSA-N -1 3 475.245 5.638 40 30 JKEBHM CS/C(=N/c1ccccc1)N/N=C\c1cc(C)cc(/C=N\N[C@H](Nc2ccccc2)SC)c1[O-] ZINC000108580625 569859547 /nfs/dbraw/zinc/85/95/47/569859547.db2.gz CQSBUOCVPAJYGX-BLWLMCDUSA-N -1 3 492.674 5.357 40 30 JKEBHM N#C[C@@H]1c2ccccc2O[C@@H](c2ccccc2[O-])N1c1ccc(I)cc1 ZINC000111917700 569861069 /nfs/dbraw/zinc/86/10/69/569861069.db2.gz OGLXUDHWPQQVJF-NQIIRXRSSA-N -1 3 454.267 5.159 40 30 JKEBHM O=C1/C(=C/c2cc(Br)c([O-])cc2O)S/C(=N\c2ccccc2)N1c1ccccc1 ZINC000408720814 570026516 /nfs/dbraw/zinc/02/65/16/570026516.db2.gz DOTDZSPXRSLSOU-WLGCULAMSA-N -1 3 467.344 5.669 40 30 JKEBHM COc1ccc(/C=N/c2c(-c3ccc([O-])c(OC)c3)nc3ccc(Br)cn32)cc1OC ZINC000408721642 570026959 /nfs/dbraw/zinc/02/69/59/570026959.db2.gz WEHYISFNJFEMQK-BRJLIKDPSA-N -1 3 482.334 5.246 40 30 JKEBHM CCOC(=O)c1ccc(-n2c(-c3ccccc3)cc(/C=N/c3cccc([O-])c3)c2-c2ccccc2)cc1 ZINC000408740192 570031786 /nfs/dbraw/zinc/03/17/86/570031786.db2.gz JFMCXLOKLOSASX-STKMKYKTSA-N -1 3 486.571 7.444 40 30 JKEBHM CCOc1cc(/C=C2/SC(=Nc3cc(Cl)ccc3Cl)NC2=O)cc(Br)c1[O-] ZINC000408749525 570033588 /nfs/dbraw/zinc/03/35/88/570033588.db2.gz QGKPARFRCAWNJT-VIZOYTHASA-N -1 3 488.190 5.752 40 30 JKEBHM CCOc1cc(/C=C2/SC(=Nc3ccc(Cl)c(Cl)c3)NC2=O)cc(Br)c1[O-] ZINC000408750023 570033879 /nfs/dbraw/zinc/03/38/79/570033879.db2.gz WIZLUGCRGFSOSD-VIZOYTHASA-N -1 3 488.190 5.752 40 30 JKEBHM CCOc1cc(/C=N\[O-])cc(I)c1OCc1ccc(Cl)c(Cl)c1 ZINC000226327396 570037485 /nfs/dbraw/zinc/03/74/85/570037485.db2.gz XJMFZABEWKESKK-ZBKNUEDVSA-N -1 3 466.102 5.384 40 30 JKEBHM CCCCCCCCCC[N-]S(=O)(=O)c1cc(Br)ccc1Br ZINC000226855502 570038960 /nfs/dbraw/zinc/03/89/60/570038960.db2.gz RHLGZVLXWXUVRJ-UHFFFAOYSA-N -1 3 455.256 5.631 40 30 JKEBHM CCOc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@H]3CCCC[C@@H]3C)C2=O)cc(Cl)c1[O-] ZINC000408859128 570057027 /nfs/dbraw/zinc/05/70/27/570057027.db2.gz WSBJJEVHERUBAL-FFCNFIPUSA-N -1 3 471.022 6.627 40 30 JKEBHM CCOc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@@H]3CCCC[C@H]3C)C2=O)cc(Cl)c1[O-] ZINC000408859133 570057044 /nfs/dbraw/zinc/05/70/44/570057044.db2.gz WSBJJEVHERUBAL-YBDBCBFUSA-N -1 3 471.022 6.627 40 30 JKEBHM C[C@@H]1CCCC[C@H]1N1C(=O)/C(=C/c2cc(Br)ccc2[O-])S/C1=N\c1ccccc1 ZINC000408864013 570057682 /nfs/dbraw/zinc/05/76/82/570057682.db2.gz SHJVFNLTKVZEPP-CZCFBLPSSA-N -1 3 471.420 6.337 40 30 JKEBHM COc1cc(/C=C2\S/C(=N\c3ccccc3F)N(C3CCCCC3)C2=O)cc(Cl)c1[O-] ZINC000408865026 570057818 /nfs/dbraw/zinc/05/78/18/570057818.db2.gz AEVKDARVRJXFKY-MKIIFEJHSA-N -1 3 460.958 6.130 40 30 JKEBHM CCOc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3C)NC2=O)cc(Br)c1[O-] ZINC000408880741 570062763 /nfs/dbraw/zinc/06/27/63/570062763.db2.gz HBSJBCAUWWUTGU-SXGWCWSVSA-N -1 3 467.772 5.407 40 30 JKEBHM COc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@@H]3CCCC[C@H]3C)C2=O)cc(Cl)c1[O-] ZINC000408884248 570063820 /nfs/dbraw/zinc/06/38/20/570063820.db2.gz XKYHUIBRSBJBBD-UJFZXMHFSA-N -1 3 456.995 6.237 40 30 JKEBHM COc1cc(/C=C2/S/C(=N\c3ccccc3)N(Cc3ccccc3)C2=O)cc(Cl)c1[O-] ZINC000408905435 570070505 /nfs/dbraw/zinc/07/05/05/570070505.db2.gz AEVRLOXRPIPWFH-QPVYCHHJSA-N -1 3 450.947 5.858 40 30 JKEBHM CCOc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(CC)C2=O)cc(Br)c1[O-] ZINC000408910728 570072506 /nfs/dbraw/zinc/07/25/06/570072506.db2.gz XWINDRSNWSSHPG-HPJGCCTDSA-N -1 3 461.381 5.486 40 30 JKEBHM Cc1ccc(/N=C2\S/C(=C/c3cc(Br)ccc3[O-])C(=O)N2C2CCCCC2)cc1 ZINC000408912622 570073629 /nfs/dbraw/zinc/07/36/29/570073629.db2.gz OFLBKHZTUYERKI-LISDSOCTSA-N -1 3 471.420 6.400 40 30 JKEBHM O=C1/C(=C\c2cc(Br)ccc2[O-])S/C(=N\c2ccccc2)N1CCc1ccccc1 ZINC000408914690 570074659 /nfs/dbraw/zinc/07/46/59/570074659.db2.gz XFMHUINSFMLDCZ-IPLYMLRXSA-N -1 3 479.399 6.001 40 30 JKEBHM CCOc1cc(/C=C2/S/C(=N\c3ccccc3CC)N(C)C2=O)cc(Br)c1[O-] ZINC000408914696 570074703 /nfs/dbraw/zinc/07/47/03/570074703.db2.gz VUDWTUSGTINEGD-HPJGCCTDSA-N -1 3 461.381 5.350 40 30 JKEBHM CCOc1cc(C2C3=C(CCCC3=O)N(CCc3ccccc3)C3=C2C(=O)CCC3)cc(Cl)c1[O-] ZINC000408920511 570076960 /nfs/dbraw/zinc/07/69/60/570076960.db2.gz JMXICXGGYQYGJI-UHFFFAOYSA-N -1 3 492.015 6.100 40 30 JKEBHM CCN1C(=O)/C(=C/c2cc(Cl)c([O-])c(OC)c2)S/C1=N/c1ccc(N2CCCCC2)cc1 ZINC000408929020 570079224 /nfs/dbraw/zinc/07/92/24/570079224.db2.gz GKGPMSFDAHBUAR-SYUAUQEVSA-N -1 3 472.010 5.668 40 30 JKEBHM CCOCCN1C(=O)/C(=C/c2cc(Br)c([O-])c(OCC)c2)S/C1=N/c1ccccc1 ZINC000408929394 570079304 /nfs/dbraw/zinc/07/93/04/570079304.db2.gz YDRPSCJCJOTOLW-TWBIDLLHSA-N -1 3 491.407 5.194 40 30 JKEBHM O=C(Nc1ccccc1)c1c(/N=C/c2cc(Br)ccc2[O-])sc2c1CCCCCC2 ZINC000408964696 570087143 /nfs/dbraw/zinc/08/71/43/570087143.db2.gz ZAXWIRZOHMGNFQ-CVKSISIWSA-N -1 3 483.431 6.878 40 30 JKEBHM CCOC(=O)c1ccc(-c2ccc(/C=N/c3c(-c4ccc([O-])c(OC)c4)nc4ccccn43)o2)cc1 ZINC000408980374 570090725 /nfs/dbraw/zinc/09/07/25/570090725.db2.gz VYWCLEWXOMZUHV-STBIYBPSSA-N -1 3 481.508 5.903 40 30 JKEBHM COc1cc(-c2nc3sc4c(c3c(=O)[n-]2)CCCCC4)cc(Br)c1OCC#N ZINC000408985812 570092253 /nfs/dbraw/zinc/09/22/53/570092253.db2.gz NJZYBPILLUBPJE-UHFFFAOYSA-N -1 3 460.353 5.006 40 30 JKEBHM C=CCc1cc(/C=N/c2sc3c(c2C(=O)NCc2ccccc2)CCCC3)cc(OCC)c1[O-] ZINC000408995034 570095268 /nfs/dbraw/zinc/09/52/68/570095268.db2.gz KXHXYNXMZFWISD-UXHLAJHPSA-N -1 3 474.626 6.140 40 30 JKEBHM C=CCc1cc(/C=N/c2sc3c(c2C(=O)NC2CCCCC2)CCCC3)cc(OC)c1[O-] ZINC000408997549 570095686 /nfs/dbraw/zinc/09/56/86/570095686.db2.gz RTEFLZPMUGVSQW-JVWAILMASA-N -1 3 452.620 5.883 40 30 JKEBHM Cc1ccc(NC(=O)c2c(/N=C/c3c([O-])ccc4ccccc43)sc3c2CCCCCC3)cc1C ZINC000409014104 570100547 /nfs/dbraw/zinc/10/05/47/570100547.db2.gz MBVFQHPTFUSDGX-FDAWAROLSA-N -1 3 482.649 7.886 40 30 JKEBHM CC(C)(C)[C@H]1CCc2c(sc(/N=C\c3cc(Cl)ccc3[O-])c2C(=O)Nc2ccccc2)C1 ZINC000409076889 570120251 /nfs/dbraw/zinc/12/02/51/570120251.db2.gz BRSUOHFEODKAIW-NXZPZOCRSA-N -1 3 467.034 7.261 40 30 JKEBHM CCCN1C(=O)/C(=C/c2cc(Br)c([O-])c(OC)c2)S/C1=N/c1ccc(Cl)cc1 ZINC000409080617 570121510 /nfs/dbraw/zinc/12/15/10/570121510.db2.gz LYHDKVGVOUQYHK-RVIYGNEXSA-N -1 3 481.799 5.831 40 30 JKEBHM C=CCc1cc(/C=C2/SC([N-]C(C)=O)=NC2=O)cc(OCC)c1OCc1cccc2ccccc21 ZINC000409085773 570123182 /nfs/dbraw/zinc/12/31/82/570123182.db2.gz ZFIDZBFTMNVRAB-PCLIKHOPSA-N -1 3 486.593 5.652 40 30 JKEBHM CCCN1C(=O)/C(=C/c2cc(Cl)c([O-])c(OCC)c2)S/C1=N/c1ccc(Cl)cc1 ZINC000409088761 570124004 /nfs/dbraw/zinc/12/40/04/570124004.db2.gz YBURXIQTPBRQNP-FKHPOCDDSA-N -1 3 451.375 6.112 40 30 JKEBHM O=C1/C(=C\c2cc(Br)ccc2[O-])S/C(=N\Cc2ccccc2)N1Cc1ccccc1 ZINC000409092059 570125081 /nfs/dbraw/zinc/12/50/81/570125081.db2.gz SOMHQGCUOXGHBP-DDOPLPCHSA-N -1 3 479.399 5.827 40 30 JKEBHM O=[N+]([O-])c1ccc(Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)c(/C=N\c2ccc([O-])cc2)c1 ZINC000409111633 570132384 /nfs/dbraw/zinc/13/23/84/570132384.db2.gz BHQZXJCMZDRVHT-MUXKCCDJSA-N -1 3 496.470 6.678 40 30 JKEBHM N#Cc1c(NC(=O)CSc2nnc(-c3ccco3)[n-]2)oc(-c2ccccc2)c1-c1ccccc1 ZINC000409272468 570189404 /nfs/dbraw/zinc/18/94/04/570189404.db2.gz GXBFDKIFBPUICB-UHFFFAOYSA-N -1 3 467.510 5.594 40 30 JKEBHM N#Cc1c(NC(=O)CSc2nc(-c3ccco3)n[n-]2)oc(-c2ccccc2)c1-c1ccccc1 ZINC000409272468 570189405 /nfs/dbraw/zinc/18/94/05/570189405.db2.gz GXBFDKIFBPUICB-UHFFFAOYSA-N -1 3 467.510 5.594 40 30 JKEBHM N#Cc1c(NC(=O)CSc2n[n-]c(-c3ccco3)n2)oc(-c2ccccc2)c1-c1ccccc1 ZINC000409272468 570189406 /nfs/dbraw/zinc/18/94/06/570189406.db2.gz GXBFDKIFBPUICB-UHFFFAOYSA-N -1 3 467.510 5.594 40 30 JKEBHM COc1cc(COc2c(Br)cc(/C=N\[O-])cc2OC)ccc1OCc1ccccc1 ZINC000408541388 570191610 /nfs/dbraw/zinc/19/16/10/570191610.db2.gz ZIXKIUNARGGUON-MXAYSNPKSA-N -1 3 472.335 5.432 40 30 JKEBHM CCOc1cc(C=Nn2c(=O)c3ccccc3nc2-c2cc3c(cccc3OC)o2)cc(Cl)c1[O-] ZINC000409285683 570192466 /nfs/dbraw/zinc/19/24/66/570192466.db2.gz URBLPESDTVGUGY-UHFFFAOYSA-N -1 3 489.915 5.458 40 30 JKEBHM O=c1c2ccccc2nc(-c2cc3cc(Cl)ccc3o2)n1N=Cc1cc(Br)ccc1[O-] ZINC000409287587 570193012 /nfs/dbraw/zinc/19/30/12/570193012.db2.gz WXXJSLNSTAAMBX-UHFFFAOYSA-N -1 3 494.732 5.813 40 30 JKEBHM O=C(COc1c(Br)cc(/C=N\[O-])cc1Br)Nc1ccc(Cl)c(Cl)c1 ZINC000408552552 570195522 /nfs/dbraw/zinc/19/55/22/570195522.db2.gz QTBIQLIGXWCBIO-IOXNKQMXSA-N -1 3 496.970 5.344 40 30 JKEBHM O=c1c2ccccc2nc(-c2cc3cc(Cl)ccc3o2)n1N=Cc1cc(Cl)ccc1[O-] ZINC000409298773 570196151 /nfs/dbraw/zinc/19/61/51/570196151.db2.gz OHJFGRUPQZEVCK-UHFFFAOYSA-N -1 3 450.281 5.704 40 30 JKEBHM COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3c([O-])ccc4ccccc43)cc21 ZINC000409307417 570198453 /nfs/dbraw/zinc/19/84/53/570198453.db2.gz SLUYIDVRQRPXCS-UHFFFAOYSA-N -1 3 461.477 5.559 40 30 JKEBHM CCOc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2[C@@H](C)CC)cc(Cl)c1[O-] ZINC000409320044 570201007 /nfs/dbraw/zinc/20/10/07/570201007.db2.gz BEBHQOXSIOXKAB-LBPRGKRZSA-N -1 3 478.774 5.312 40 30 JKEBHM CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c([O-])c(OCC)c1 ZINC000409330826 570204082 /nfs/dbraw/zinc/20/40/82/570204082.db2.gz BOXMIJDJPVQNFK-UHFFFAOYSA-N -1 3 478.774 5.142 40 30 JKEBHM CCC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)CSc3nnc(-c4ccco4)[n-]3)sc2C1 ZINC000408581172 570206674 /nfs/dbraw/zinc/20/66/74/570206674.db2.gz HBAPNNCSZPPCPS-ZDUSSCGKSA-N -1 3 455.609 5.270 40 30 JKEBHM CCC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)CSc3nc(-c4ccco4)n[n-]3)sc2C1 ZINC000408581172 570206675 /nfs/dbraw/zinc/20/66/75/570206675.db2.gz HBAPNNCSZPPCPS-ZDUSSCGKSA-N -1 3 455.609 5.270 40 30 JKEBHM CCC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)CSc3n[n-]c(-c4ccco4)n3)sc2C1 ZINC000408581172 570206676 /nfs/dbraw/zinc/20/66/76/570206676.db2.gz HBAPNNCSZPPCPS-ZDUSSCGKSA-N -1 3 455.609 5.270 40 30 JKEBHM COc1cc(Br)cc(/C=N/c2cc(-c3nc4cc(C)cc(C)c4o3)ccc2C)c1[O-] ZINC000003068507 194224100 /nfs/dbraw/zinc/22/41/00/194224100.db2.gz SQLCHORGSNAUKQ-RPPGKUMJSA-N -1 3 465.347 6.647 40 30 JKEBHM CCOc1cc(Br)cc(/C=N/c2ccc3oc(-c4ccc(C)cc4)nc3c2)c1[O-] ZINC000003190961 194236980 /nfs/dbraw/zinc/23/69/80/194236980.db2.gz OPPNGDIXERNOLV-DHRITJCHSA-N -1 3 451.320 6.421 40 30 JKEBHM [O-]c1ccc(Br)cc1/C=N/c1ccc2oc(-c3ccccc3Br)nc2c1 ZINC000003208262 194239357 /nfs/dbraw/zinc/23/93/57/194239357.db2.gz ZLDNTSFVPHDUIG-FOKLQQMPSA-N -1 3 472.136 6.476 40 30 JKEBHM CC(C)=CCc1c(C)cc2cc3c(c([O-])c2c1O)C(=O)CC(=O)[C@]3(CC=C(C)C)C/C=C(\C)CO ZINC000005479293 194406208 /nfs/dbraw/zinc/40/62/08/194406208.db2.gz SGUDGTARBCYZOQ-SYXOMWOLSA-N -1 3 476.613 6.629 40 30 JKEBHM C=C(C)[C@H](CC=C(C)C)Cc1c([O-])cc(OC)c2c1O[C@H](c1ccc(O)cc1OC)CC2=O ZINC000014711635 518644851 /nfs/dbraw/zinc/64/48/51/518644851.db2.gz KTAQQSUPNZAWEY-OSPHWJPCSA-N -1 3 452.547 5.913 40 30 biogenic,in-vivo JKEBHM CCOc1cc(Br)c(Br)c(/C=N/c2ccc(Br)cc2)c1[O-] ZINC000003141511 520648832 /nfs/dbraw/zinc/64/88/32/520648832.db2.gz DUHCYOBFLWAFQA-UFWORHAWSA-N -1 3 477.978 5.829 40 30 JKEBHM CCOc1cc(Br)cc(/C=N/c2ccc(-c3cc4ccccc4oc3=O)c(C)c2)c1[O-] ZINC000016688204 520651083 /nfs/dbraw/zinc/65/10/83/520651083.db2.gz QFHZWONFKPKXDV-MZJWZYIUSA-N -1 3 478.342 6.386 40 30 JKEBHM CCOc1cc(Br)cc(/C=N/c2cccc(-c3nc4ccccc4s3)c2)c1[O-] ZINC000003140594 520651126 /nfs/dbraw/zinc/65/11/26/520651126.db2.gz AJIDKWYWQNFWQL-ZMOGYAJESA-N -1 3 453.361 6.581 40 30 JKEBHM CCOc1cc(Br)cc(/C=N/c2cccc(-c3nc4cc(C)ccc4o3)c2)c1[O-] ZINC000003139234 520651361 /nfs/dbraw/zinc/65/13/61/520651361.db2.gz LADZHCWZPOCEOK-DHRITJCHSA-N -1 3 451.320 6.421 40 30 JKEBHM COc1cc(Br)cc(/C=N/c2cc(-c3nc4c(cccc4C)o3)ccc2C)c1[O-] ZINC000003043815 522023569 /nfs/dbraw/zinc/02/35/69/522023569.db2.gz KJXLFFWXPBVOOY-BRJLIKDPSA-N -1 3 451.320 6.339 40 30 JKEBHM CC[C@@H]1CS/C(=N\c2ccc(Cl)c(Cl)c2)N1C(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C ZINC000009487247 523520225 /nfs/dbraw/zinc/52/02/25/523520225.db2.gz NREPKROTHSGASH-VGQRMXFASA-N -1 3 477.417 5.145 40 30 JKEBHM C[C@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)c3ccc(-c4cc(Cl)ccc4Cl)o3)sc2C1 ZINC000022748442 524431828 /nfs/dbraw/zinc/43/18/28/524431828.db2.gz CDDUCQICGXNTIG-NSHDSACASA-N -1 3 490.437 6.438 40 30 JKEBHM C[C@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)c3cccc(OCc4ccccc4)c3)sc2C1 ZINC000022569419 524431915 /nfs/dbraw/zinc/43/19/15/524431915.db2.gz YXWPFNWGTVRMMX-INIZCTEOSA-N -1 3 461.612 5.450 40 30 JKEBHM [O-]c1ccc(Br)cc1/C=N/c1ccc2oc(-c3cccc(Br)c3)nc2c1 ZINC000003092349 526341842 /nfs/dbraw/zinc/34/18/42/526341842.db2.gz VLKWSBGKBBGVOY-FOKLQQMPSA-N -1 3 472.136 6.476 40 30 JKEBHM [O-]c1ccc2ccccc2c1/C=N/c1ccc2oc(-c3cccc4c(Br)cccc34)nc2c1 ZINC000016525811 526354704 /nfs/dbraw/zinc/35/47/04/526354704.db2.gz JUZVRPFQALYAGY-OKCVXOCRSA-N -1 3 493.360 8.020 40 30 JKEBHM [O-]C1=C(C[C@@H]2CCCO2)C(=S)SC1=Cc1cn(Cc2cccc(F)c2)c2ccccc12 ZINC000022532492 526943225 /nfs/dbraw/zinc/94/32/25/526943225.db2.gz YDGQBJPEBBQJHC-QWUNMSCESA-N -1 3 451.588 5.998 40 30 JKEBHM O=C(CSc1nc(N=NC2CCCCCC2)n[n-]1)Nc1cc(C(F)(F)F)ccc1Cl ZINC000020435710 527050204 /nfs/dbraw/zinc/05/02/04/527050204.db2.gz ZVSZNHKCAXKGLK-UHFFFAOYSA-N -1 3 460.913 5.330 40 30 JKEBHM O=C(CSc1nnc(N=NC2CCCCCC2)[n-]1)Nc1cc(C(F)(F)F)ccc1Cl ZINC000020435710 527050211 /nfs/dbraw/zinc/05/02/11/527050211.db2.gz ZVSZNHKCAXKGLK-UHFFFAOYSA-N -1 3 460.913 5.330 40 30 JKEBHM O=C(CSc1n[n-]c(N=NC2CCCCCC2)n1)Nc1cc(C(F)(F)F)ccc1Cl ZINC000020435710 527050217 /nfs/dbraw/zinc/05/02/17/527050217.db2.gz ZVSZNHKCAXKGLK-UHFFFAOYSA-N -1 3 460.913 5.330 40 30 JKEBHM COc1cc(Br)c(Br)c(/C=N/c2nc3ccc(C)cc3s2)c1[O-] ZINC000000824619 553787447 /nfs/dbraw/zinc/78/74/47/553787447.db2.gz ZFBTYAVVUMFYIB-FBCYGCLPSA-N -1 3 456.159 5.595 40 30 JKEBHM COc1cc(/C=C2/S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)cc(Cl)c1[O-] ZINC000008816299 554698077 /nfs/dbraw/zinc/69/80/77/554698077.db2.gz RYKJEKITYBKKNI-LEMJEDKYSA-N -1 3 464.974 5.727 40 30 JKEBHM CC(C)Oc1cccc(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)c1 ZINC000008831569 554722721 /nfs/dbraw/zinc/72/27/21/554722721.db2.gz DWHXLGKPBMKGEY-INIZCTEOSA-N -1 3 455.649 5.685 40 30 JKEBHM COc1ccc(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cc1Cl ZINC000008831565 554722759 /nfs/dbraw/zinc/72/27/59/554722759.db2.gz WFFZYWZOYXCSHK-ZDUSSCGKSA-N -1 3 462.040 5.560 40 30 JKEBHM CC(C)Oc1ccc(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cc1 ZINC000008831573 554723021 /nfs/dbraw/zinc/72/30/21/554723021.db2.gz WXBTUQOKDKSSRK-INIZCTEOSA-N -1 3 455.649 5.685 40 30 JKEBHM CC(C)(C)[C@@H]1CCc2c(C#N)c([N-]C(=O)c3ccc(-c4ccc(Cl)cc4Cl)o3)sc2C1 ZINC000008832423 554726557 /nfs/dbraw/zinc/72/65/57/554726557.db2.gz PRSDEBMAYROYFY-CYBMUJFWSA-N -1 3 473.425 7.590 40 30 JKEBHM C[C@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)c3ccc(-c4ccc(Cl)c(Cl)c4)o3)sc2C1 ZINC000008896344 554785855 /nfs/dbraw/zinc/78/58/55/554785855.db2.gz SWQBWEJQQPUVDN-NSHDSACASA-N -1 3 490.437 6.438 40 30 JKEBHM CC(C)(C)[C@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)C(c3ccccc3)c3ccccc3)sc2C1 ZINC000008896416 554786094 /nfs/dbraw/zinc/78/60/94/554786094.db2.gz VOVULGORPXFVRW-FQEVSTJZSA-N -1 3 487.694 6.416 40 30 JKEBHM CC(C)(C)[C@@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)c3cccc4c(Cl)cccc34)sc2C1 ZINC000008896461 554786105 /nfs/dbraw/zinc/78/61/05/554786105.db2.gz XIPDZLLOKRQFIS-CQSZACIVSA-N -1 3 482.074 6.704 40 30 JKEBHM O=C1[N-]/C(=N\N=C\c2cccc(Oc3ccccc3)c2)S[C@H]1Cc1ccc(SC(F)F)cc1 ZINC000013305960 555375004 /nfs/dbraw/zinc/37/50/04/555375004.db2.gz NGCVZYXZHKUIRI-NQLRXCNRSA-N -1 3 483.565 5.958 40 30 JKEBHM COc1ccc(-c2nn(-c3ccccc3)c(/N=C/c3ccc([O-])cc3)c2-c2ccccc2)cc1OC ZINC000013381856 555393258 /nfs/dbraw/zinc/39/32/58/555393258.db2.gz YNWRJFMCNLUNPN-AJBULDERSA-N -1 3 475.548 6.680 40 30 JKEBHM CCOc1cc(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@H](C)C3)cc(OCC)c1OCC ZINC000010039398 555604701 /nfs/dbraw/zinc/60/47/01/555604701.db2.gz ZRFNOBQMTSIIMC-AWEZNQCLSA-N -1 3 487.647 5.067 40 30 JKEBHM Cc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[n-]n(-c4ccccc4)c(=O)c2[C@H]3c2cccc([N+](=O)[O-])c2)cc1 ZINC000010325903 555684554 /nfs/dbraw/zinc/68/45/54/555684554.db2.gz ASVIYURNABHRSA-CPJSRVTESA-N -1 3 492.535 5.340 40 30 JKEBHM CCOC(=O)c1sc([N-]C(=S)NC(=O)c2cccc3c(Cl)cccc23)c(C#N)c1C ZINC000014269827 555760371 /nfs/dbraw/zinc/76/03/71/555760371.db2.gz MZUDKBVTOQJTOH-UHFFFAOYSA-N -1 3 457.964 5.038 40 30 JKEBHM C[C@@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)C=Cc3ccc(Cl)cc3Cl)sc2C1 ZINC000014271474 555766356 /nfs/dbraw/zinc/76/63/56/555766356.db2.gz FSRYOJBLXAOILF-TZOMUSMUSA-N -1 3 450.416 5.578 40 30 JKEBHM CC(C)(C)[C@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)c3cc(Cl)ccc3Cl)sc2C1 ZINC000014271490 555766436 /nfs/dbraw/zinc/76/64/36/555766436.db2.gz XUGVVFIASXFJBU-NSHDSACASA-N -1 3 466.459 6.204 40 30 JKEBHM C[C@@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)c3ccc(-c4ccccc4[N+](=O)[O-])o3)sc2C1 ZINC000014271478 555766461 /nfs/dbraw/zinc/76/64/61/555766461.db2.gz CPKHVRBPFNQYEB-GFCCVEGCSA-N -1 3 466.544 5.040 40 30 JKEBHM COC(=O)c1sc([N-]C(=S)NC(=O)c2ccc(-c3ccc(Cl)c(Cl)c3)o2)c(C#N)c1C ZINC000014274783 555778029 /nfs/dbraw/zinc/77/80/29/555778029.db2.gz GKGWJOKXVOZXFT-UHFFFAOYSA-N -1 3 494.381 5.408 40 30 JKEBHM C[C@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)c3sc4cc(Cl)ccc4c3Cl)sc2C1 ZINC000014276442 555783631 /nfs/dbraw/zinc/78/36/31/555783631.db2.gz ASPLLWNMXHBBFT-VIFPVBQESA-N -1 3 480.467 6.393 40 30 JKEBHM CC(C)(C)[C@@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)c3cccc(Br)c3)sc2C1 ZINC000014276452 555783720 /nfs/dbraw/zinc/78/37/20/555783720.db2.gz KISVXHKSURILDZ-CYBMUJFWSA-N -1 3 476.465 5.660 40 30 JKEBHM C=CCc1cc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccccc3Cl)cc2)ccc1OC ZINC000014401692 555806755 /nfs/dbraw/zinc/80/67/55/555806755.db2.gz QHCFHQGEWHBDNZ-UHFFFAOYSA-N -1 3 456.951 5.130 40 30 JKEBHM Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)[N-]c3sc4c(c3C#N)CCC4)o2)cc1Cl ZINC000022579962 555939729 /nfs/dbraw/zinc/93/97/29/555939729.db2.gz JWCAEHBPNLTTMT-CSKARUKUSA-N -1 3 468.003 5.857 40 30 JKEBHM [O-]c1ccc(Cl)cc1CN=Nc1nnc(N=NCc2cc(Cl)ccc2O)c2ccccc21 ZINC000017418272 556260710 /nfs/dbraw/zinc/26/07/10/556260710.db2.gz LYNRRHLPROYOSF-KOZSXFMUSA-N -1 3 467.316 5.240 40 30 JKEBHM COc1ccc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2ccc(C(C)C)cc2)cc1Cl ZINC000027061652 556273149 /nfs/dbraw/zinc/27/31/49/556273149.db2.gz MQPVNLQUFINXSL-JOCHJYFZSA-N -1 3 467.974 6.316 40 30 JKEBHM COc1cc([C@H]2C(C(=O)Nc3ccccc3C)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1[O-] ZINC000013080648 556278462 /nfs/dbraw/zinc/27/84/62/556278462.db2.gz ZDERFNIMTSFBCI-QFIPXVFZSA-N -1 3 497.389 5.078 40 30 JKEBHM Cc1cc(/N=C/c2cc(Cc3ccccc3)ccc2[O-])ccc1NC(=O)c1cc2ccccc2o1 ZINC000032112078 556421028 /nfs/dbraw/zinc/42/10/28/556421028.db2.gz KSUGGIXXMGLHHJ-ZCTHSVRISA-N -1 3 460.533 7.041 40 30 JKEBHM [O-]c1ccc(Br)cc1/C=N/c1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1 ZINC000032115440 556422680 /nfs/dbraw/zinc/42/26/80/556422680.db2.gz CGAMGLOCVKEDGO-YCPBAFNGSA-N -1 3 463.665 6.645 40 30 JKEBHM [O-]c1ccc(Br)cc1/C=N/c1cc(C(F)(F)F)ccc1OCc1ccccc1 ZINC000059459252 569604131 /nfs/dbraw/zinc/60/41/31/569604131.db2.gz GWNXLZGFLDVWCZ-RPPGKUMJSA-N -1 3 450.254 6.503 40 30 JKEBHM Cc1ccc(-c2nc(/N=C/c3c([O-])ccc4ccccc43)sc2-c2ccc([N+](=O)[O-])cc2)c(C)c1 ZINC000059463802 569604459 /nfs/dbraw/zinc/60/44/59/569604459.db2.gz UPMQIAVGWZEOHO-MUFRIFMGSA-N -1 3 479.561 7.612 40 30 JKEBHM O=C(CSc1nc2ccc(/N=C/c3ccccc3[O-])cc2s1)Nc1ccccc1[N+](=O)[O-] ZINC000059474782 569604551 /nfs/dbraw/zinc/60/45/51/569604551.db2.gz CTLHAIGYSNYIDP-FSJBWODESA-N -1 3 464.528 5.392 40 30 JKEBHM COC(=O)c1sc([N-]C(=S)NC(=O)c2sc3cc(Cl)ccc3c2Cl)c(C#N)c1C ZINC000033621345 569629010 /nfs/dbraw/zinc/62/90/10/569629010.db2.gz KBDRDAYNMROZTM-UHFFFAOYSA-N -1 3 484.411 5.774 40 30 JKEBHM CCOC(=O)c1sc([N-]C(=S)NC(=O)c2ccc(-c3ccc(C)c(C)c3)o2)c(C#N)c1C ZINC000033636767 569629305 /nfs/dbraw/zinc/62/93/05/569629305.db2.gz FQCRHIAEAYZKAM-UHFFFAOYSA-N -1 3 467.572 5.109 40 30 JKEBHM N#Cc1c([N-]C(=S)NC(=O)c2sc3cc(Cl)ccc3c2Cl)sc2c1CCCC2 ZINC000033722129 569632011 /nfs/dbraw/zinc/63/20/11/569632011.db2.gz CKJVVHRTSUNJKV-UHFFFAOYSA-N -1 3 466.440 6.558 40 30 JKEBHM Cc1ccc(C(=O)C2=C(Nc3ccccc3)C(=O)N(c3ccc([O-])cc3)[C@@H]2c2ccccc2F)cc1 ZINC000066088067 569676761 /nfs/dbraw/zinc/67/67/61/569676761.db2.gz ZTYPHKPVSDSVFN-MUUNZHRXSA-N -1 3 478.523 6.177 40 30 JKEBHM Cc1ccc(C(=O)C2=C(Nc3ccccc3)C(=O)N(c3ccc([O-])cc3)[C@H]2c2ccccc2F)cc1 ZINC000066088069 569676778 /nfs/dbraw/zinc/67/67/78/569676778.db2.gz ZTYPHKPVSDSVFN-NDEPHWFRSA-N -1 3 478.523 6.177 40 30 JKEBHM CCCCCCCCCCCCCCCCCOC(=O)c1ccc(/C=N/c2ccccc2)c([O-])c1 ZINC000068603608 569691484 /nfs/dbraw/zinc/69/14/84/569691484.db2.gz NSFFPZWFSYOBDN-HMZBKAONSA-N -1 3 479.705 9.171 40 30 JKEBHM COc1ccc(NC2=C(C(=O)c3ccccc3)[C@H](c3ccccc3)N(c3ccc([O-])cc3)C2=O)cc1 ZINC000095101376 569721829 /nfs/dbraw/zinc/72/18/29/569721829.db2.gz FTZVHUJNQXYHPB-NDEPHWFRSA-N -1 3 476.532 5.738 40 30 JKEBHM COc1ccc([N+](=O)[O-])cc1CSc1nc2ccc(/N=C/c3ccccc3[O-])cc2s1 ZINC000100292710 569756903 /nfs/dbraw/zinc/75/69/03/569756903.db2.gz ANFHVDKKLJWKHK-FSJBWODESA-N -1 3 451.529 5.962 40 30 JKEBHM CCCCCCCCCCCC(=NNc1ccc([N+](=O)[O-])cc1)c1c([O-])ccc2ccccc21 ZINC000100943648 569777032 /nfs/dbraw/zinc/77/70/32/569777032.db2.gz YFTNSXOMRPNSPL-URGPHPNLSA-N -1 3 461.606 8.191 40 30 JKEBHM CCCCCCCCCCCC(=NOC(=O)Nc1cccc(Cl)c1)c1cc(C)ccc1[O-] ZINC000100985043 569778629 /nfs/dbraw/zinc/77/86/29/569778629.db2.gz IWMNCVKSNCPGNO-RMLRFSFXSA-N -1 3 459.030 8.228 40 30 JKEBHM O=C1N=C(N2N=C(c3ccccc3)C[C@H]2c2ccccc2[O-])/C(=N/Nc2ccc([N+](=O)[O-])cc2)S1 ZINC000036633752 569779454 /nfs/dbraw/zinc/77/94/54/569779454.db2.gz CQUJGKPARHMCLQ-XSMOSBQLSA-N -1 3 486.513 5.142 40 30 JKEBHM O=C1c2ccccc2C(=O)N1c1ccc(/N=C/c2cc(Br)ccc2[O-])c(Cl)c1 ZINC000038160919 569799629 /nfs/dbraw/zinc/79/96/29/569799629.db2.gz FDUBUYUAOCGVTP-BHGWPJFGSA-N -1 3 455.695 5.359 40 30 JKEBHM Cc1cc(Br)cc(/C=N/c2ccc(N3C(=O)c4ccccc4C3=O)cc2Cl)c1[O-] ZINC000038162650 569799735 /nfs/dbraw/zinc/79/97/35/569799735.db2.gz WGGQZDNLIGUTLJ-OPEKNORGSA-N -1 3 469.722 5.668 40 30 JKEBHM CCCCC(=O)Nc1cccc(/N=C/c2c([O-])c(OCC)cc(Br)c2Br)c1 ZINC000038179872 569800270 /nfs/dbraw/zinc/80/02/70/569800270.db2.gz CXMGVKVBYVQLMA-FSJBWODESA-N -1 3 498.215 6.195 40 30 JKEBHM CCOc1cc(Br)c(Br)c(/C=N/c2ccccc2[C@@H](C)CC)c1[O-] ZINC000038179985 569800273 /nfs/dbraw/zinc/80/02/73/569800273.db2.gz VOTUZVLGGIQKBK-JHAVZTMOSA-N -1 3 455.190 6.580 40 30 JKEBHM CC[C@@H](C)c1ccc2oc(-c3cccc(/N=C/c4cc(Br)cc(OC)c4[O-])c3)nc2c1 ZINC000038180020 569800286 /nfs/dbraw/zinc/80/02/86/569800286.db2.gz VACSTMDXPYOUAA-PJAVDKHJSA-N -1 3 479.374 7.236 40 30 JKEBHM O=C(c1ccc([O-])cc1)N(/C=N/c1ccc(Br)cc1)c1ccc(Br)cc1 ZINC000101548218 569801425 /nfs/dbraw/zinc/80/14/25/569801425.db2.gz MEAMBINXFLAJJP-YDZHTSKRSA-N -1 3 474.152 5.924 40 30 JKEBHM CCCCCCCCCCCCCCCCS(=O)(=O)[N-]/N=C\c1ccc(Cl)cc1Cl ZINC000104082420 569840478 /nfs/dbraw/zinc/84/04/78/569840478.db2.gz BQGLQWANORJFPE-QOMWVZHYSA-N -1 3 477.542 7.728 40 30 JKEBHM CCCCCCCCCCCCCCCCS(=O)(=O)[N-]/N=C/c1ccc(Cl)cc1Cl ZINC000104082423 569840523 /nfs/dbraw/zinc/84/05/23/569840523.db2.gz BQGLQWANORJFPE-LHLOQNFPSA-N -1 3 477.542 7.728 40 30 JKEBHM CCCCCCCCCCCCCCCCS(=O)(=O)[N-]/N=C(/C)N(C)c1ccc(OC)cc1 ZINC000104187894 569842607 /nfs/dbraw/zinc/84/26/07/569842607.db2.gz OFNAJUMESZDORL-PNHLSOANSA-N -1 3 481.747 6.866 40 30 JKEBHM CC(C)=CCc1c(C)cc2cc3c(c([O-])c2c1O)C(=O)CC(=O)[C@@]3(CC=C(C)C)C/C=C(/C)CO ZINC000104240419 569843841 /nfs/dbraw/zinc/84/38/41/569843841.db2.gz SGUDGTARBCYZOQ-XOVQLLNHSA-N -1 3 476.613 6.629 40 30 JKEBHM CCCCCCCCCCCCCCCCCCNC(=S)N/N=C/c1ccc(O)cc1[O-] ZINC000104365272 569845369 /nfs/dbraw/zinc/84/53/69/569845369.db2.gz ALFYHROIXZCIQP-XAYXJRQQSA-N -1 3 463.732 7.157 40 30 JKEBHM CCCCCCCCCCCCCCCCCCNC(=S)N/N=C\c1c([O-])ccc2ccccc21 ZINC000104374392 569845506 /nfs/dbraw/zinc/84/55/06/569845506.db2.gz RSEUQTVIPYVZDC-MKCFTUBBSA-N -1 3 497.793 8.605 40 30 JKEBHM CCCCCCCCCCCCCCCCNC(=S)N/N=C\c1cc(Br)ccc1[O-] ZINC000104376669 569845516 /nfs/dbraw/zinc/84/55/16/569845516.db2.gz ABIPBTUKTPGTJE-OOAXWGSJSA-N -1 3 498.575 7.434 40 30 JKEBHM COc1cc(-c2nc3ccc(Br)cn3c2/N=C/c2ccccc2Cl)ccc1[O-] ZINC000408720845 570026653 /nfs/dbraw/zinc/02/66/53/570026653.db2.gz FMRCVABLJVPSSK-BHGWPJFGSA-N -1 3 456.727 5.882 40 30 JKEBHM CCOc1cc(/C=N/c2c(-c3ccc([O-])c(OC)c3)nc3ccc(Br)cn32)ccc1O ZINC000408721599 570027076 /nfs/dbraw/zinc/02/70/76/570027076.db2.gz VKRRYLWNEQEKHI-BRJLIKDPSA-N -1 3 482.334 5.333 40 30 JKEBHM CCOC(=O)c1ccc(-n2c(-c3ccccc3)cc(/C=N/c3ccc([O-])cc3)c2-c2ccccc2)cc1 ZINC000408741935 570032463 /nfs/dbraw/zinc/03/24/63/570032463.db2.gz SUKIDDHMRYAASV-STKMKYKTSA-N -1 3 486.571 7.444 40 30 JKEBHM CCOc1cc(/C=C2/SC(=Nc3ccccc3Br)NC2=O)cc(Br)c1[O-] ZINC000408749271 570033577 /nfs/dbraw/zinc/03/35/77/570033577.db2.gz MVXGLMHJNOPPDG-OQLLNIDSSA-N -1 3 498.196 5.208 40 30 JKEBHM O=C1NC(=Nc2cccc(Cl)c2Cl)S/C1=C\c1cc(Br)c([O-])cc1O ZINC000408781945 570041912 /nfs/dbraw/zinc/04/19/12/570041912.db2.gz DOSWABYCOVWNQZ-ACAGNQJTSA-N -1 3 460.136 5.059 40 30 JKEBHM C[C@H]1CCCC[C@@H]1N1C(=O)/C(=C/c2cc(Br)ccc2[O-])S/C1=N\c1ccccc1 ZINC000408864110 570057685 /nfs/dbraw/zinc/05/76/85/570057685.db2.gz SHJVFNLTKVZEPP-XSQQKSBCSA-N -1 3 471.420 6.337 40 30 JKEBHM COc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@H]3CCCC[C@@H]3C)C2=O)cc(Cl)c1[O-] ZINC000408884242 570063815 /nfs/dbraw/zinc/06/38/15/570063815.db2.gz XKYHUIBRSBJBBD-HMQMIGNXSA-N -1 3 456.995 6.237 40 30 JKEBHM COc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@@H]3CCCC[C@@H]3C)C2=O)cc(Cl)c1[O-] ZINC000408884247 570063891 /nfs/dbraw/zinc/06/38/91/570063891.db2.gz XKYHUIBRSBJBBD-LXIXFZGLSA-N -1 3 456.995 6.237 40 30 JKEBHM CCOc1cc(C2C3=C(CCCC3=O)N(Cc3ccccc3)C3=C2C(=O)CCC3)cc(Cl)c1[O-] ZINC000408896360 570067146 /nfs/dbraw/zinc/06/71/46/570067146.db2.gz KPHUYRGUVQKTQY-UHFFFAOYSA-N -1 3 477.988 6.058 40 30 JKEBHM [O-]c1ccc(Br)cc1CN=Nc1nc(-c2ccccc2)cc(-c2ccc(F)cc2)n1 ZINC000245380452 570067551 /nfs/dbraw/zinc/06/75/51/570067551.db2.gz ZJRSBVMXLQEYMT-UHFFFAOYSA-N -1 3 463.310 5.864 40 30 JKEBHM COc1cc(/C=C2/S/C(=N\c3ccccc3)N(Cc3ccccc3)C2=O)cc(Br)c1[O-] ZINC000408906157 570070894 /nfs/dbraw/zinc/07/08/94/570070894.db2.gz HWFVIFIYHKWWMP-QPVYCHHJSA-N -1 3 495.398 5.968 40 30 JKEBHM COc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(c3ccc(C)cc3)C2=O)cc(Cl)c1[O-] ZINC000408908639 570071707 /nfs/dbraw/zinc/07/17/07/570071707.db2.gz AUDUNHSPVVMRMF-LEMJEDKYSA-N -1 3 464.974 6.480 40 30 JKEBHM Cc1ccc(/N=C2\S/C(=C/c3cc(Br)ccc3[O-])C(=O)N2Cc2ccccc2)cc1 ZINC000408909899 570072224 /nfs/dbraw/zinc/07/22/24/570072224.db2.gz FLAGIXIVLLXUOP-DDOPLPCHSA-N -1 3 479.399 6.267 40 30 JKEBHM CCOc1cc(/C=C2/S/C(=N\c3ccccc3CC)N(C3CCCCC3)C2=O)cc(Cl)c1[O-] ZINC000408910324 570072358 /nfs/dbraw/zinc/07/23/58/570072358.db2.gz GVOPPGYCGDSAOX-AQTFJQEXSA-N -1 3 485.049 6.943 40 30 JKEBHM CCOc1cc(/C=C2/S/C(=N\c3ccccc3)N(C(C)C)C2=O)cc(Br)c1[O-] ZINC000408911021 570072659 /nfs/dbraw/zinc/07/26/59/570072659.db2.gz YDABTOQXGBRCBV-HPJGCCTDSA-N -1 3 461.381 5.566 40 30 JKEBHM COc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C3CCCCC3)C2=O)cc(Cl)c1[O-] ZINC000408914629 570074711 /nfs/dbraw/zinc/07/47/11/570074711.db2.gz VHNZZWKFSXSFSI-QPVYCHHJSA-N -1 3 456.995 6.299 40 30 JKEBHM CCCN1C(=O)/C(=C\c2cc(Br)c([O-])c(OCC)c2)S/C1=N\c1ccc(C)cc1 ZINC000408915759 570075355 /nfs/dbraw/zinc/07/53/55/570075355.db2.gz ZUFUOJDGBBNUHQ-XFKFKZEQSA-N -1 3 475.408 5.876 40 30 JKEBHM Cc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccc(/N=C/c3cc(Br)ccc3[O-])cc1)N2 ZINC000408939503 570082298 /nfs/dbraw/zinc/08/22/98/570082298.db2.gz MULYZPRNEWXTIM-GOYBLYOSSA-N -1 3 459.387 7.040 40 30 JKEBHM COc1cc(-c2nc3sc4c(c3c(=O)[n-]2)CCCCCC4)cc(Br)c1OCC#N ZINC000408987274 570092873 /nfs/dbraw/zinc/09/28/73/570092873.db2.gz VREWJYIWGZEBGF-UHFFFAOYSA-N -1 3 474.380 5.396 40 30 JKEBHM COc1cc(C=N[O-])c(Br)c(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000409002247 570096633 /nfs/dbraw/zinc/09/66/33/570096633.db2.gz ZIHDUIZWBSYIDC-UHFFFAOYSA-N -1 3 483.971 5.914 40 30 JKEBHM COc1ccc(Br)c(C=Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c1[O-] ZINC000254614859 570106010 /nfs/dbraw/zinc/10/60/10/570106010.db2.gz CRMMTCNCRHOWRJ-UHFFFAOYSA-N -1 3 453.361 6.499 40 30 JKEBHM CC[C@H](C)c1ccc2oc(-c3ccc(N=Cc4cc(Br)cc(C)c4[O-])cc3)nc2c1 ZINC000254741921 570106117 /nfs/dbraw/zinc/10/61/17/570106117.db2.gz QSKGIYXYULYGAZ-HNNXBMFYSA-N -1 3 463.375 7.535 40 30 JKEBHM C=CCc1cc(/C=C2/SC([N-]C(C)=O)=NC2=O)cc(OCC)c1OCc1cccc(Cl)c1 ZINC000409079659 570121248 /nfs/dbraw/zinc/12/12/48/570121248.db2.gz LPIBJHDZEBRMIZ-FYJGNVAPSA-N -1 3 470.978 5.153 40 30 JKEBHM CC(C)(C)[C@H]1CCc2c(sc(/N=C\c3cc(Cl)ccc3[O-])c2C(=O)NCc2ccco2)C1 ZINC000409080139 570121380 /nfs/dbraw/zinc/12/13/80/570121380.db2.gz LNTMVKZFFGVZNJ-QSRACCKGSA-N -1 3 471.022 6.532 40 30 JKEBHM CC(C)(C)[C@@H]1CCc2c(sc(/N=C\c3cc(Cl)ccc3[O-])c2C(=O)NCc2ccco2)C1 ZINC000409080141 570121395 /nfs/dbraw/zinc/12/13/95/570121395.db2.gz LNTMVKZFFGVZNJ-VXBIXPQQSA-N -1 3 471.022 6.532 40 30 JKEBHM CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3cccc([O-])c3)c2C(=O)Nc2ccc(Cl)cc2)C1 ZINC000409081533 570121841 /nfs/dbraw/zinc/12/18/41/570121841.db2.gz PVUOLGRVGMTOCM-HVAQTUQNSA-N -1 3 467.034 7.261 40 30 JKEBHM CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3ccc([O-])cc3)c2C(=O)Nc2ccc(Cl)cc2)C1 ZINC000409082480 570122091 /nfs/dbraw/zinc/12/20/91/570122091.db2.gz JHTTXOZTTIKCMV-HVAQTUQNSA-N -1 3 467.034 7.261 40 30 JKEBHM COc1cc(/C=C2\S/C(=N/c3ccc(Cl)cc3)N(CC(C)C)C2=O)cc(Br)c1[O-] ZINC000409085171 570122942 /nfs/dbraw/zinc/12/29/42/570122942.db2.gz RLZCHWXVHQIZGH-NSSJTHLCSA-N -1 3 495.826 6.077 40 30 JKEBHM CCOc1cc(/C=C2\S/C(=N/c3ccc(Cl)cc3)N(CC(C)C)C2=O)cc(Cl)c1[O-] ZINC000409085931 570123230 /nfs/dbraw/zinc/12/32/30/570123230.db2.gz PDSMPBCHACJVCZ-MDUOJIKQSA-N -1 3 465.402 6.358 40 30 JKEBHM COc1ccc(/C=N/c2sc3c(c2C(=O)Nc2ccc(Cl)cc2)CC[C@@H](C(C)(C)C)C3)cc1[O-] ZINC000409089006 570124150 /nfs/dbraw/zinc/12/41/50/570124150.db2.gz IBJQBAZCETYCCI-DXRBVMPTSA-N -1 3 497.060 7.270 40 30 JKEBHM O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1c(Br)cc(/C=N/[O-])cc1Br ZINC000409092588 570125321 /nfs/dbraw/zinc/12/53/21/570125321.db2.gz VOZBKXLRUFOBLG-CGOBSMCZSA-N -1 3 484.022 5.739 40 30 JKEBHM COc1cc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CC[C@@H](C(C)(C)C)C3)cc(Cl)c1[O-] ZINC000409093380 570125584 /nfs/dbraw/zinc/12/55/84/570125584.db2.gz ZIUKLLKKVKAOBP-AZGMEOBCSA-N -1 3 497.060 7.270 40 30 JKEBHM CCOc1cc(C=Nn2c(=O)c3ccccc3nc2-c2cc3cc(Cl)ccc3o2)cc(Cl)c1[O-] ZINC000409281425 570191291 /nfs/dbraw/zinc/19/12/91/570191291.db2.gz MIVJXHHIPMGTAH-UHFFFAOYSA-N -1 3 494.334 6.103 40 30 JKEBHM CCOc1cc(COc2c(Cl)cc(/C=N\[O-])cc2OCC)ccc1OCc1ccccc1 ZINC000408541464 570191592 /nfs/dbraw/zinc/19/15/92/570191592.db2.gz ZPTYFUDKZIALPN-DICXZTSXSA-N -1 3 455.938 6.104 40 30 JKEBHM C=CCn1c(SCC(=O)Nc2ccccc2C(F)F)nnc1-c1cc(Br)ccc1[O-] ZINC000408543069 570191958 /nfs/dbraw/zinc/19/19/58/570191958.db2.gz NKRZJXIKEHEILF-UHFFFAOYSA-N -1 3 495.349 5.268 40 30 JKEBHM C=CCn1c(SCC(=O)Nc2ccc(Cl)c(C)c2)nnc1-c1cc(Br)ccc1[O-] ZINC000408544292 570192450 /nfs/dbraw/zinc/19/24/50/570192450.db2.gz VBSHDIORYPEGSE-UHFFFAOYSA-N -1 3 493.814 5.292 40 30 JKEBHM CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2c([O-])ccc3ccccc32)cc1C(C)C ZINC000409296094 570195292 /nfs/dbraw/zinc/19/52/92/570195292.db2.gz HBTOVVBIUNBSSY-UHFFFAOYSA-N -1 3 491.591 6.635 40 30 JKEBHM O=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1c([O-])ccc2ccccc21 ZINC000409305875 570197926 /nfs/dbraw/zinc/19/79/26/570197926.db2.gz OOROYBNFBMKTOZ-UHFFFAOYSA-N -1 3 459.427 5.823 40 30 JKEBHM COc1ccc(-c2nc3cc(/N=C/c4c([O-])ccc5ccccc54)ccc3o2)cc1Br ZINC000003146254 194232020 /nfs/dbraw/zinc/23/20/20/194232020.db2.gz RKBKPYAPSFUQKH-MZJWZYIUSA-N -1 3 473.326 6.875 40 30 JKEBHM CCOc1ccc(Br)c(/C=N/c2cccc(-c3nc4c(cccc4C)o3)c2)c1[O-] ZINC000003208182 194239411 /nfs/dbraw/zinc/23/94/11/194239411.db2.gz WRDXCGSYYORDNV-DHRITJCHSA-N -1 3 451.320 6.421 40 30 JKEBHM CCOc1cc(Br)c(Br)c(/C=N/c2ccccc2N2CCCC2)c1[O-] ZINC000016688131 520649322 /nfs/dbraw/zinc/64/93/22/520649322.db2.gz YRTMYLBPGLPNMH-WSDLNYQXSA-N -1 3 468.189 5.667 40 30 JKEBHM COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)[N-]c1sc2c(c1C#N)CC[C@H](C)C2 ZINC000022536041 521840349 /nfs/dbraw/zinc/84/03/49/521840349.db2.gz QZAUQAPCBZGHRT-VIFPVBQESA-N -1 3 454.404 5.187 40 30 JKEBHM COc1cc(/C=C2\S/C(=N\c3ccc(Cl)cc3)N(C)C2=O)cc(Br)c1[O-] ZINC000015016502 521967931 /nfs/dbraw/zinc/96/79/31/521967931.db2.gz ZFDGPFAOCUJQBX-WKAHCCPBSA-N -1 3 453.745 5.051 40 30 JKEBHM COc1cc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc(Br)c1[O-] ZINC000013563264 521970993 /nfs/dbraw/zinc/97/09/93/521970993.db2.gz FWBZAXBIOGOXHJ-WBUAKJRLSA-N -1 3 481.371 5.972 40 30 JKEBHM COc1cc(Br)cc(/C=N/c2ccc(-c3nc4cc(C)cc(C)c4o3)cc2)c1[O-] ZINC000003032292 522024942 /nfs/dbraw/zinc/02/49/42/522024942.db2.gz OERCDVYVGKTVFF-BRJLIKDPSA-N -1 3 451.320 6.339 40 30 JKEBHM COc1ccc(Br)c(/C=N/c2ccc(Cl)c(-c3nc4ccccc4o3)c2)c1[O-] ZINC000003140550 523478371 /nfs/dbraw/zinc/47/83/71/523478371.db2.gz XWXXEPTZGQOVIM-BHGWPJFGSA-N -1 3 457.711 6.376 40 30 JKEBHM Cc1ccc([N-]S(=O)(=O)c2ccc(C)c(N/N=C3\SC(=N)N=C3c3ccccc3)c2)c(C)c1 ZINC000009507607 525299826 /nfs/dbraw/zinc/29/98/26/525299826.db2.gz CRDXUURYTFERIU-MKGOWREFSA-N -1 3 477.615 5.309 40 30 JKEBHM Cc1ccc(Nc2nc(N=NCc3ccc(O)cc3)nc([N-]c3ccc([N+](=O)[O-])cc3)n2)cc1C ZINC000036020498 525326863 /nfs/dbraw/zinc/32/68/63/525326863.db2.gz KUAXXOPRHINOPV-QFEZKATASA-N -1 3 470.493 5.035 40 30 JKEBHM [O-]c1ccc(Cc2ccccc2)cc1/C=N/c1ccc2oc(-c3ccc(F)cc3Cl)nc2c1 ZINC000016480966 526345064 /nfs/dbraw/zinc/34/50/64/526345064.db2.gz SZALWTIWVFPWRX-OKCVXOCRSA-N -1 3 456.904 7.334 40 30 JKEBHM [O-]C1=C(C[C@H]2CCCO2)C(=S)SC1=Cc1cn(Cc2cccc(F)c2)c2ccccc12 ZINC000022532517 526942986 /nfs/dbraw/zinc/94/29/86/526942986.db2.gz YDGQBJPEBBQJHC-GMLKFMOISA-N -1 3 451.588 5.998 40 30 JKEBHM [O-]C1=C(C[C@@H]2CCCO2)C(=S)SC1=Cc1cn(Cc2cccc(F)c2)c2ccccc12 ZINC000022532499 526943446 /nfs/dbraw/zinc/94/34/46/526943446.db2.gz YDGQBJPEBBQJHC-UGACIHOUSA-N -1 3 451.588 5.998 40 30 JKEBHM Cn1c2cc(Br)c(Br)cc2nc1/N=C/c1cc(Br)ccc1[O-] ZINC000016363846 527094370 /nfs/dbraw/zinc/09/43/70/527094370.db2.gz IBRQRRZHEWUXDQ-FBCYGCLPSA-N -1 3 487.977 5.317 40 30 JKEBHM CCOc1cc(Br)c(Br)c(/C=N/c2ccc(OC)c(Cl)c2)c1[O-] ZINC000000880652 553817527 /nfs/dbraw/zinc/81/75/27/553817527.db2.gz CGQQQCSZXFRVPD-DNTJNYDQSA-N -1 3 463.553 5.729 40 30 JKEBHM CCOc1cc([C@H]2Nc3c4ccccc4ccc3C3=C2C(=O)CCC3)cc(Br)c1[O-] ZINC000002798699 554351874 /nfs/dbraw/zinc/35/18/74/554351874.db2.gz LDZQRQAFQHVZJO-HSZRJFAPSA-N -1 3 464.359 6.380 40 30 JKEBHM CC(C)COc1cccc(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)c1 ZINC000008831576 554723032 /nfs/dbraw/zinc/72/30/32/554723032.db2.gz MNRKIPGPWGQMIY-QGZVFWFLSA-N -1 3 469.676 5.932 40 30 JKEBHM COc1c(Br)c2ccccc2cc1C(=O)NC(=S)[N-]c1sc2c(c1C#N)CCC2 ZINC000008833218 554730367 /nfs/dbraw/zinc/73/03/67/554730367.db2.gz ANLUEMTXWMTPNN-UHFFFAOYSA-N -1 3 486.416 5.160 40 30 JKEBHM C[C@@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)c3ccc(-c4ccc(Cl)c(Cl)c4)o3)sc2C1 ZINC000008896339 554785877 /nfs/dbraw/zinc/78/58/77/554785877.db2.gz SWQBWEJQQPUVDN-LLVKDONJSA-N -1 3 490.437 6.438 40 30 JKEBHM CC(C)(C)[C@@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)c3ccc(Br)cc3)sc2C1 ZINC000008896360 554785895 /nfs/dbraw/zinc/78/58/95/554785895.db2.gz KQAZPBAHWGTQIY-CYBMUJFWSA-N -1 3 476.465 5.660 40 30 JKEBHM C[C@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)c3ccc(-c4ccc(Cl)cc4Cl)o3)sc2C1 ZINC000008896326 554785909 /nfs/dbraw/zinc/78/59/09/554785909.db2.gz FEQBLNBPPHBVML-NSHDSACASA-N -1 3 490.437 6.438 40 30 JKEBHM COc1c(Cl)cc(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cc1Cl ZINC000008896381 554786090 /nfs/dbraw/zinc/78/60/90/554786090.db2.gz IZBNZJPWHKCEGF-GFCCVEGCSA-N -1 3 496.485 6.213 40 30 JKEBHM COc1c(F)c(F)c(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)c(F)c1F ZINC000008896487 554786334 /nfs/dbraw/zinc/78/63/34/554786334.db2.gz JCQPTXFVNFUSJF-VIFPVBQESA-N -1 3 499.555 5.463 40 30 JKEBHM [O-]c1ccc(Br)cc1CN=Nc1nc(-c2ccccc2)cc(-c2ccc(F)cc2)n1 ZINC000013303307 555373721 /nfs/dbraw/zinc/37/37/21/555373721.db2.gz ZJRSBVMXLQEYMT-VULFUBBASA-N -1 3 463.310 5.864 40 30 JKEBHM CCCCCCOc1ccc(NC(=O)[C@H]2CC(=O)[N-]/C(=N/N=C(/C)c3ccc(F)cc3)S2)cc1 ZINC000013423977 555397918 /nfs/dbraw/zinc/39/79/18/555397918.db2.gz QAZMAJFAPFCGGN-UYNMVUAKSA-N -1 3 484.597 5.125 40 30 JKEBHM COc1cc(-c2nc3ccccn3c2/N=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)ccc1[O-] ZINC000013549130 555490750 /nfs/dbraw/zinc/49/07/50/555490750.db2.gz LSZAFQHAQJGAQZ-CCVNUDIWSA-N -1 3 478.335 7.033 40 30 JKEBHM Cc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[n-]n(-c4ccccc4)c(=O)c2[C@H]3c2cccc([N+](=O)[O-])c2)cc1 ZINC000010325894 555684547 /nfs/dbraw/zinc/68/45/47/555684547.db2.gz ASVIYURNABHRSA-NLFFAJNJSA-N -1 3 492.535 5.340 40 30 JKEBHM CC(C)(C)[C@@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)c3cc(Cl)ccc3Cl)sc2C1 ZINC000014271488 555766378 /nfs/dbraw/zinc/76/63/78/555766378.db2.gz XUGVVFIASXFJBU-LLVKDONJSA-N -1 3 466.459 6.204 40 30 JKEBHM C[C@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)c3ccc(-c4ccccc4[N+](=O)[O-])o3)sc2C1 ZINC000014271479 555766480 /nfs/dbraw/zinc/76/64/80/555766480.db2.gz CPKHVRBPFNQYEB-LBPRGKRZSA-N -1 3 466.544 5.040 40 30 JKEBHM COc1ccc(/C=C/C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cc1 ZINC000014271541 555766669 /nfs/dbraw/zinc/76/66/69/555766669.db2.gz DWTSAHWGLFUHMM-NYUWMOHMSA-N -1 3 453.633 5.306 40 30 JKEBHM CC(C)(C)[C@H]1CCc2c(C#N)c([N-]C(=O)c3ccc(-c4cc(Cl)ccc4Cl)o3)sc2C1 ZINC000014273280 555772698 /nfs/dbraw/zinc/77/26/98/555772698.db2.gz REJJZZFFMJILOJ-ZDUSSCGKSA-N -1 3 473.425 7.590 40 30 JKEBHM C[C@@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)c3sc4cc(Cl)ccc4c3Cl)sc2C1 ZINC000014276439 555783638 /nfs/dbraw/zinc/78/36/38/555783638.db2.gz ASPLLWNMXHBBFT-SECBINFHSA-N -1 3 480.467 6.393 40 30 JKEBHM O=c1c2c([n-]n1-c1ccccc1)NC1=C(C(=O)C[C@H](c3ccccc3)C1)[C@H]2c1cccc([N+](=O)[O-])c1 ZINC000014608276 555836819 /nfs/dbraw/zinc/83/68/19/555836819.db2.gz LJYVLXKJJULRCW-NTKDMRAZSA-N -1 3 478.508 5.032 40 30 JKEBHM Cc1ccc([C@H]2[C@@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C([O-])=C3ON2c2ccccc2C)cc1 ZINC000012017568 555885297 /nfs/dbraw/zinc/88/52/97/555885297.db2.gz TWFMEZWEOBBCSZ-SDHOMARFSA-N -1 3 483.593 5.167 40 30 JKEBHM Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)[N-]c3sc4c(c3C#N)CCCC4)o2)cc1Cl ZINC000022739084 555948384 /nfs/dbraw/zinc/94/83/84/555948384.db2.gz PCVAODHAULPBKK-PKNBQFBNSA-N -1 3 482.030 6.247 40 30 JKEBHM [O-]C(C=C(NNc1ccccc1)c1ccc(Br)cc1)(C(F)(F)F)C(F)(F)F ZINC000017000281 556199456 /nfs/dbraw/zinc/19/94/56/556199456.db2.gz QAVCFWCWMFFPOM-VULFUBBASA-N -1 3 455.196 5.511 40 30 JKEBHM Cc1cc(C)nc(N=C([N-]C(=O)Nc2cccc(Cl)c2)NCCc2c[nH]c3ccc(F)cc23)n1 ZINC000018208798 556310080 /nfs/dbraw/zinc/31/00/80/556310080.db2.gz LUBDBUKWDGIMEK-UHFFFAOYSA-N -1 3 479.947 5.200 40 30 JKEBHM COc1cc(Cl)cc(/C=N/c2ccc3oc(-c4cccc5c(Cl)cccc45)nc3c2)c1[O-] ZINC000032114456 556421065 /nfs/dbraw/zinc/42/10/65/556421065.db2.gz LGPSIVVPXFXLTL-XODNFHPESA-N -1 3 463.320 7.420 40 30 JKEBHM COc1cc(Br)c(Br)c(/C=N/c2cccc(NC(=O)C(C)C)c2)c1[O-] ZINC000032112074 556421094 /nfs/dbraw/zinc/42/10/94/556421094.db2.gz RFJIJHPXSDGALS-ZVBGSRNCSA-N -1 3 470.161 5.271 40 30 JKEBHM Cc1cc(C)c(NC(=O)CSc2nc3ccc(/N=C/c4cc(Cl)ccc4[O-])cc3s2)c(C)c1 ZINC000059461300 569604185 /nfs/dbraw/zinc/60/41/85/569604185.db2.gz GYDNTYJMUFBFBL-KKMKTNMSSA-N -1 3 496.057 7.062 40 30 JKEBHM [O-]c1ccc(Cl)cc1/C=N/c1ccc2nc(SCc3ccc4c(c3)Cc3ccccc3-4)sc2c1 ZINC000059472556 569604390 /nfs/dbraw/zinc/60/43/90/569604390.db2.gz NPBCIUUTIILVFL-FJEPWZHXSA-N -1 3 499.060 8.269 40 30 JKEBHM O=C(CSc1nc2ccc(/N=C/c3ccccc3[O-])cc2s1)Nc1ccc([N+](=O)[O-])cc1 ZINC000059474805 569604505 /nfs/dbraw/zinc/60/45/05/569604505.db2.gz RQWRWXAXDFWDQN-FSJBWODESA-N -1 3 464.528 5.392 40 30 JKEBHM [O-]c1ccc(Cl)cc1/C=N/c1ccc2nc(SC(c3ccccc3)c3ccccc3)sc2c1 ZINC000059483342 569605004 /nfs/dbraw/zinc/60/50/04/569605004.db2.gz MKWBHICKXHHBCJ-STBIYBPSSA-N -1 3 487.049 8.288 40 30 JKEBHM CCOc1cc(/C=C2\S/C(=N/c3cccc(Cl)c3Cl)NC2=O)cc(Br)c1[O-] ZINC000059566773 569606964 /nfs/dbraw/zinc/60/69/64/569606964.db2.gz HGXIVEAELKSGPT-ZSOIEALJSA-N -1 3 488.190 5.752 40 30 JKEBHM Cc1ccc(C(=O)C2=C(Nc3ccccc3)C(=O)N(c3ccc([O-])cc3)[C@@H]2c2ccccc2Cl)cc1 ZINC000095101374 569721806 /nfs/dbraw/zinc/72/18/06/569721806.db2.gz YXMWATWPMBFKBT-MUUNZHRXSA-N -1 3 494.978 6.691 40 30 JKEBHM CCCCCCCCCCCCCCC1=C[C@@](O)(C(F)(F)F)N(C(=O)c2ccc([O-])cc2)N1 ZINC000098001340 569749207 /nfs/dbraw/zinc/74/92/07/569749207.db2.gz PPVONDXAWBIDCN-XMMPIXPASA-N -1 3 470.576 6.936 40 30 JKEBHM C[C@@H](Sc1nc2ccc(/N=C/c3cc(Cl)ccc3[O-])cc2s1)C(=O)Nc1nccs1 ZINC000100097244 569752867 /nfs/dbraw/zinc/75/28/67/569752867.db2.gz KPGBTDBBCXCXJM-QQUGTJAQSA-N -1 3 475.020 5.982 40 30 JKEBHM CCOC(=O)c1ccccc1Oc1ccc(C(F)(F)F)cc1/N=C/c1c([O-])ccc2ccccc21 ZINC000100209617 569755463 /nfs/dbraw/zinc/75/54/63/569755463.db2.gz COQUZLOVLYJFGA-WCMJOSRZSA-N -1 3 479.454 7.284 40 30 JKEBHM [O-]c1ccccc1/C=N/c1ccc2nc(S[C@H](c3ccccc3)c3ccc(Cl)cc3)sc2c1 ZINC000100457410 569761567 /nfs/dbraw/zinc/76/15/67/569761567.db2.gz IWRCBLVYUGKJIS-MKFKGKHESA-N -1 3 487.049 8.288 40 30 JKEBHM [O-]c1ccc2ccccc2c1/C=N/c1ccc2nc(SCc3ccc(F)c4ccccc34)sc2c1 ZINC000100457678 569761602 /nfs/dbraw/zinc/76/16/02/569761602.db2.gz LMOVUDJVINCDHP-WCMJOSRZSA-N -1 3 494.616 8.490 40 30 JKEBHM CCCCCCCCCCCCC(=N\[O-])/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1ccccc1 ZINC000100934601 569776400 /nfs/dbraw/zinc/77/64/00/569776400.db2.gz NWPABZXBPCZBRL-URHQZSNASA-N -1 3 485.694 6.819 40 30 JKEBHM CCCCCCCCCCC(=N\[O-])/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1ccccc1 ZINC000100934731 569776460 /nfs/dbraw/zinc/77/64/60/569776460.db2.gz SQHANDYONZDTNH-PGPJJITMSA-N -1 3 457.640 6.039 40 30 JKEBHM COc1ccc(Br)c(/C=N\c2ccc(-c3nc4ccc(C)cc4s3)cc2)c1[O-] ZINC000100933743 569776484 /nfs/dbraw/zinc/77/64/84/569776484.db2.gz CRMMTCNCRHOWRJ-MSXFZWOLSA-N -1 3 453.361 6.499 40 30 JKEBHM CC[C@@H](C)c1ccc2oc(-c3ccc(/N=C\c4cc(Br)cc(C)c4[O-])cc3)nc2c1 ZINC000100953493 569777707 /nfs/dbraw/zinc/77/77/07/569777707.db2.gz QSKGIYXYULYGAZ-NODVXYSWSA-N -1 3 463.375 7.535 40 30 JKEBHM CCCCCCCCCCS(=O)(=O)[N-]c1ccc(Cl)cc1/C(=N/O)c1ccccc1 ZINC000100959431 569777900 /nfs/dbraw/zinc/77/79/00/569777900.db2.gz CZDNSPVKIOOHPO-WJTDDFOZSA-N -1 3 451.032 6.449 40 30 JKEBHM CCOC(=O)c1c(/N=C\c2cc(Br)ccc2[O-])sc2c1CCN(Cc1ccccc1)C2 ZINC000101206662 569787102 /nfs/dbraw/zinc/78/71/02/569787102.db2.gz OBRHGWACSDMRTO-ZMFRSBBQSA-N -1 3 499.430 5.702 40 30 JKEBHM CCOc1cc(Cl)cc(/C=N/c2ccc(N3C(=O)c4ccccc4C3=O)cc2Cl)c1[O-] ZINC000038162646 569799829 /nfs/dbraw/zinc/79/98/29/569799829.db2.gz QKSRXBVSKOCTBN-RPPGKUMJSA-N -1 3 455.297 5.649 40 30 JKEBHM C=CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1-c1cc(Br)ccc1[O-] ZINC000038172915 569799905 /nfs/dbraw/zinc/79/99/05/569799905.db2.gz ASGORWMBFRWSMR-UHFFFAOYSA-N -1 3 487.423 5.255 40 30 JKEBHM CCOc1cc(C=C2CCC(C(=O)C(F)(F)F)=C2[O-])ccc1OCc1ccc(Cl)c(Cl)c1 ZINC000105570638 569853184 /nfs/dbraw/zinc/85/31/84/569853184.db2.gz PEOOBEXDZKDNBE-SWWYLKJPSA-N -1 3 487.301 7.092 40 30 JKEBHM Cc1ccc([N-]S(=O)(=O)c2ccc(C)c(N/N=C3/SC(=N)N=C3c3ccccc3)c2)c(C)c1 ZINC000105969783 569853590 /nfs/dbraw/zinc/85/35/90/569853590.db2.gz CRDXUURYTFERIU-DZKFKLMASA-N -1 3 477.615 5.309 40 30 JKEBHM C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CCCC[C@@]43C)[C@@H]1CC[C@@]2(O)C/N=C/c1cc(Br)ccc1[O-] ZINC000118918872 569863493 /nfs/dbraw/zinc/86/34/93/569863493.db2.gz NLXAIRBLZJOAOY-UOCNKSMSSA-N -1 3 488.510 6.738 40 30 JKEBHM COc1cc(-c2nc3ccc(Br)cn3c2/N=C/c2ccc([N+](=O)[O-])cc2)ccc1[O-] ZINC000408721222 570026812 /nfs/dbraw/zinc/02/68/12/570026812.db2.gz MTBLQDKOHQCMGI-FOKLQQMPSA-N -1 3 467.279 5.137 40 30 JKEBHM COc1cc(-c2nc3ccccn3c2/N=C/c2ccc(OCc3ccc(C)cc3)c(OC)c2)ccc1[O-] ZINC000408734900 570030048 /nfs/dbraw/zinc/03/00/48/570030048.db2.gz GUGQTOIOICVHIQ-FDAWAROLSA-N -1 3 493.563 6.362 40 30 JKEBHM CCOc1cc(/C=C2/SC(=Nc3ccc(Cl)cc3[N+](=O)[O-])NC2=O)cc(Br)c1[O-] ZINC000408751856 570034489 /nfs/dbraw/zinc/03/44/89/570034489.db2.gz DAQSHUXVZATKEZ-VIZOYTHASA-N -1 3 498.742 5.007 40 30 JKEBHM CCOc1cc(/C=C2/SC(=Nc3ccc([N+](=O)[O-])cc3Cl)NC2=O)cc(Br)c1[O-] ZINC000408754067 570035133 /nfs/dbraw/zinc/03/51/33/570035133.db2.gz SXPKQWVQISBHRR-VIZOYTHASA-N -1 3 498.742 5.007 40 30 JKEBHM COc1cc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CCCC3)cc(Br)c1[O-] ZINC000408855415 570056434 /nfs/dbraw/zinc/05/64/34/570056434.db2.gz DDPDDBHUBQQQGZ-GATIEOLUSA-N -1 3 489.391 5.377 40 30 JKEBHM C[C@H]1CCCC[C@H]1N1C(=O)/C(=C/c2cc(Br)ccc2[O-])S/C1=N\c1ccccc1 ZINC000408864109 570057665 /nfs/dbraw/zinc/05/76/65/570057665.db2.gz SHJVFNLTKVZEPP-VPQZLOJSSA-N -1 3 471.420 6.337 40 30 JKEBHM CCOc1cc(/C=C2\SC(=Nc3cc(Cl)ccc3OC)NC2=O)cc(Br)c1[O-] ZINC000408867974 570058595 /nfs/dbraw/zinc/05/85/95/570058595.db2.gz MRMCSPWHCZMZJL-PXNMLYILSA-N -1 3 483.771 5.107 40 30 JKEBHM COCCCN1C2=C(C(=O)CC(C)(C)C2)C(c2cc(Cl)ccc2[O-])C2=C1CC(C)(C)CC2=O ZINC000408898657 570067871 /nfs/dbraw/zinc/06/78/71/570067871.db2.gz QVVXZGXDWGHWAB-UHFFFAOYSA-N -1 3 472.025 5.768 40 30 JKEBHM CCOc1cc(/C=C2/S/C(=N\c3ccccc3)N([C@@H](C)c3ccccc3)C2=O)cc(Cl)c1[O-] ZINC000408907649 570071295 /nfs/dbraw/zinc/07/12/95/570071295.db2.gz OKOGWTDCUPUNLY-CFUXHJGESA-N -1 3 479.001 6.810 40 30 JKEBHM CCOc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N([C@@H](C)CC)C2=O)cc(Br)c1[O-] ZINC000408909944 570072178 /nfs/dbraw/zinc/07/21/78/570072178.db2.gz FROMPQVUEWFDLY-SOUBFYRASA-N -1 3 489.435 6.264 40 30 JKEBHM COc1cc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccco3)C2=O)cc(Br)c1[O-] ZINC000408917615 570075906 /nfs/dbraw/zinc/07/59/06/570075906.db2.gz YKRWOWGHWFGWEC-WRANEOQNSA-N -1 3 485.359 5.561 40 30 JKEBHM CCCN1C2=C(C(=O)CC(C)(C)C2)C(c2cc(Cl)c([O-])c(OCC)c2)C2=C1CC(C)(C)CC2=O ZINC000408918653 570076288 /nfs/dbraw/zinc/07/62/88/570076288.db2.gz NGMJIIWAGZKHKS-UHFFFAOYSA-N -1 3 486.052 6.540 40 30 JKEBHM CCOc1cc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccco3)C2=O)cc(Cl)c1[O-] ZINC000408918615 570076321 /nfs/dbraw/zinc/07/63/21/570076321.db2.gz MSHLZWDVTUNEPM-VDJWSQCXSA-N -1 3 454.935 5.842 40 30 JKEBHM Cc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccc(/N=C/c3cc(Br)ccc3[O-])cc1)N2 ZINC000408939504 570082315 /nfs/dbraw/zinc/08/23/15/570082315.db2.gz MULYZPRNEWXTIM-GZCWKIMISA-N -1 3 459.387 7.040 40 30 JKEBHM CCOc1cc(-c2nc3ccccn3c2/N=C/c2cc3sc(=O)oc3c(OC)c2)ccc1[O-] ZINC000408974974 570089557 /nfs/dbraw/zinc/08/95/57/570089557.db2.gz HAVDTUPJTQAFJW-DHRITJCHSA-N -1 3 461.499 5.033 40 30 JKEBHM CC[C@@H](C)c1ccc2oc(-c3ccc(N=Cc4cc(Br)cc(C)c4[O-])cc3)nc2c1 ZINC000254741922 570106209 /nfs/dbraw/zinc/10/62/09/570106209.db2.gz QSKGIYXYULYGAZ-OAHLLOKOSA-N -1 3 463.375 7.535 40 30 JKEBHM CCCN1C(=O)/C(=C/c2ccc([O-])c(I)c2)S/C1=N/c1ccc(Cl)cc1 ZINC000409083388 570122372 /nfs/dbraw/zinc/12/23/72/570122372.db2.gz SRXCMCPMACCUDS-PBVZKUNTSA-N -1 3 498.773 5.664 40 30 JKEBHM Cc1ccc(C(=O)[N-]N2C(=O)/C(=C\c3ccc(-c4ccccc4C#N)o3)SC2=S)c(Cl)c1 ZINC000409146747 570147435 /nfs/dbraw/zinc/14/74/35/570147435.db2.gz UAGWNWCWKOSEHM-RGVLZGJSSA-N -1 3 479.970 5.326 40 30 JKEBHM [O-]c1ccccc1/N=C\c1ccc(OCc2ccc(Br)cc2Br)cc1 ZINC000409187013 570160803 /nfs/dbraw/zinc/16/08/03/570160803.db2.gz KUHWCPKFTQHVED-FMCGGJTJSA-N -1 3 461.153 6.247 40 30 JKEBHM O=C1/C(=C/c2c([O-])ccc3ccccc32)S/C(=N\c2ccc(Cl)cc2)N1c1ccc(Cl)cc1 ZINC000408532214 570188382 /nfs/dbraw/zinc/18/83/82/570188382.db2.gz NXNBZIVLVWUCSE-RYJLTYISSA-N -1 3 491.399 7.661 40 30 JKEBHM O=c1c2ccccc2nc(-c2cc3cc(Br)ccc3o2)n1N=Cc1cc(Cl)ccc1[O-] ZINC000409280145 570190991 /nfs/dbraw/zinc/19/09/91/570190991.db2.gz KJKHHDFGJMEACO-UHFFFAOYSA-N -1 3 494.732 5.813 40 30 JKEBHM CCCCCCCCOc1c(Br)cc(/C=C2/SC([N-]C(C)=O)=NC2=O)cc1OCC ZINC000408538839 570191274 /nfs/dbraw/zinc/19/12/74/570191274.db2.gz CIYNQDSQZZBBEP-XMHGGMMESA-N -1 3 497.455 5.694 40 30 JKEBHM COc1cc(Cl)cc(C=Nn2c(=O)c3ccccc3nc2-c2cccc(C(F)(F)F)c2)c1[O-] ZINC000409290022 570193592 /nfs/dbraw/zinc/19/35/92/570193592.db2.gz JMTNMGAKYJOXHF-UHFFFAOYSA-N -1 3 473.838 5.332 40 30 JKEBHM CCOc1cc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)c(Br)cc1[O-] ZINC000409294489 570194924 /nfs/dbraw/zinc/19/49/24/570194924.db2.gz MJUKAYNDQLKMBU-UHFFFAOYSA-N -1 3 470.367 5.193 40 30 JKEBHM CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c([O-])ccc2ccccc21 ZINC000409311228 570199164 /nfs/dbraw/zinc/19/91/64/570199164.db2.gz DXTLKHWYYLFFGF-UHFFFAOYSA-N -1 3 450.336 5.243 40 30 JKEBHM O=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1cc(Cl)ccc1[O-] ZINC000409312535 570199395 /nfs/dbraw/zinc/19/93/95/570199395.db2.gz MBWRHEGHSXRYFO-UHFFFAOYSA-N -1 3 460.759 5.448 40 30 JKEBHM CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1[O-] ZINC000409322476 570201430 /nfs/dbraw/zinc/20/14/30/570201430.db2.gz XOPJMIHKSNEGRW-NSHDSACASA-N -1 3 479.172 5.023 40 30 JKEBHM