smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCOc1cccc(NC(=O)c2ccc([N-]S(C)(=O)=O)c(Cl)c2)c1 ZINC000020050716 519056610 /nfs/dbraw/zinc/05/66/10/519056610.db2.gz SIEJLLJKEUPWQY-UHFFFAOYSA-N -1 3 380.853 3.529 40 30 GHEBHM Cc1ccc(SCc2cc(=O)[n-]c(NC(=N)Nc3cccc(C)c3)n2)cc1 ZINC000020477872 525662265 /nfs/dbraw/zinc/66/22/65/525662265.db2.gz PTAAOPUGFJQUSF-UHFFFAOYSA-N -1 3 379.489 3.737 40 30 GHEBHM Cc1ccc(C)c(NC(=O)COc2ccc(/C=N\[O-])cc2Br)c1 ZINC000008369969 921696610 /nfs/dbraw/zinc/69/66/10/921696610.db2.gz BMFVHTQLKUPVKX-OCKHKDLRSA-N -1 3 377.238 3.892 40 30 GHEBHM COC(=O)c1ccccc1/N=C\c1ccc([O-])c(I)c1 ZINC000408966002 534286912 /nfs/dbraw/zinc/28/69/12/534286912.db2.gz YNMVATXAWBIJJI-MFOYZWKCSA-N -1 3 381.169 3.534 40 30 GHEBHM C=CCOc1ccc(NC(=O)c2ccc([N-]S(C)(=O)=O)cc2Cl)cc1 ZINC000022516196 519039174 /nfs/dbraw/zinc/03/91/74/519039174.db2.gz OHJFMNNSMGDJHG-UHFFFAOYSA-N -1 3 380.853 3.529 40 30 GHEBHM C=CCn1c(Sc2ccc([N+](=O)[O-])cc2C=O)nnc1-c1ccccc1[O-] ZINC000408604014 527347192 /nfs/dbraw/zinc/34/71/92/527347192.db2.gz IBJLBBTZMSJQJJ-UHFFFAOYSA-N -1 3 382.401 3.709 40 30 GHEBHM Cc1cccnc1N1C(=O)C(=O)C(=C([O-])c2ccccc2)[C@@H]1c1ccc(O)cc1 ZINC000026532262 206001410 /nfs/dbraw/zinc/00/14/10/206001410.db2.gz GPDOCEJHEZYVPP-IBGZPJMESA-N -1 3 386.407 3.879 40 30 GHEBHM Cc1cccnc1N1C(=O)C([O-])=C(C(=O)c2ccccc2)[C@@H]1c1ccc(O)cc1 ZINC000026532262 206001417 /nfs/dbraw/zinc/00/14/17/206001417.db2.gz GPDOCEJHEZYVPP-IBGZPJMESA-N -1 3 386.407 3.879 40 30 GHEBHM O=C(COc1ccc(/C=N\[O-])cc1Br)Nc1ccccc1Cl ZINC000409267365 231188182 /nfs/dbraw/zinc/18/81/82/231188182.db2.gz VFAKFMFXLGXAEC-LSCVHKIXSA-N -1 3 383.629 3.928 40 30 GHEBHM COc1c([O-])ccc(/C=C2\SC(=Nc3cc(C)ccc3C)NC2=O)c1[N+](=O)[O-] ZINC000408721103 533443120 /nfs/dbraw/zinc/44/31/20/533443120.db2.gz KNYUHQNZNJEYLE-DHDCSXOGSA-N -1 3 399.428 3.817 40 30 GHEBHM COc1cc(Br)cc(/C=N/c2ccccc2N2CCOCC2)c1[O-] ZINC000032115095 522026683 /nfs/dbraw/zinc/02/66/83/522026683.db2.gz FCNLRWIBOGERCC-UDWIEESQSA-N -1 3 391.265 3.751 40 30 GHEBHM Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1[O-] ZINC000409287033 534648334 /nfs/dbraw/zinc/64/83/34/534648334.db2.gz XYMYHSTZAJDYLV-UHFFFAOYSA-N -1 3 392.640 3.709 40 30 GHEBHM COc1cc(Br)cc(/C=N/CCNc2ccc([N+](=O)[O-])cc2)c1[O-] ZINC000016194942 570917365 /nfs/dbraw/zinc/91/73/65/570917365.db2.gz CHWRVMZGNBOGAF-VCHYOVAHSA-N -1 3 394.225 3.603 40 30 GHEBHM CCN(CC)c1ccc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)c([O-])c1 ZINC000409038925 528293060 /nfs/dbraw/zinc/29/30/60/528293060.db2.gz PXIPHJQVFMVUEH-UYOCIXKTSA-N -1 3 375.288 3.952 40 30 GHEBHM Cc1ccc(C2N=NC(=S)N2N=Cc2cc(Br)ccc2[O-])cc1 ZINC000253617003 871898548 /nfs/dbraw/zinc/89/85/48/871898548.db2.gz SASLVJQXVYKIMV-UHFFFAOYSA-N -1 3 389.278 3.893 40 30 GHEBHM COc1c(C)cccc1C(=O)NC(=S)[N-]c1sc2c(c1C#N)CCCC2 ZINC000408621806 923899309 /nfs/dbraw/zinc/89/93/09/923899309.db2.gz OCHKZHXIQFUNGW-UHFFFAOYSA-N -1 3 385.514 3.942 40 30 GHEBHM COc1cc(/C=C/C(=O)c2ccccc2)cc(I)c1[O-] ZINC000408623726 533470133 /nfs/dbraw/zinc/47/01/33/533470133.db2.gz RRBMFCMHKSOBGO-BQYQJAHWSA-N -1 3 380.181 3.902 40 30 GHEBHM O=C(CSc1nc(N=NC2CCCCC2)n[n-]1)Nc1ccc(F)c(F)c1 ZINC000020436177 527049625 /nfs/dbraw/zinc/04/96/25/527049625.db2.gz QLQXOOKIFJPLKP-UHFFFAOYSA-N -1 3 380.424 3.546 40 30 GHEBHM O=C(CSc1nnc(N=NC2CCCCC2)[n-]1)Nc1ccc(F)c(F)c1 ZINC000020436177 527049631 /nfs/dbraw/zinc/04/96/31/527049631.db2.gz QLQXOOKIFJPLKP-UHFFFAOYSA-N -1 3 380.424 3.546 40 30 GHEBHM O=C(CSc1n[n-]c(N=NC2CCCCC2)n1)Nc1ccc(F)c(F)c1 ZINC000020436177 527049635 /nfs/dbraw/zinc/04/96/35/527049635.db2.gz QLQXOOKIFJPLKP-UHFFFAOYSA-N -1 3 380.424 3.546 40 30 GHEBHM C=CCn1c(SCC(=O)N[C@@H](C)c2ccccc2)nnc1-c1ccccc1[O-] ZINC000408599660 527336186 /nfs/dbraw/zinc/33/61/86/527336186.db2.gz IYIGIGSGOMICFF-HNNXBMFYSA-N -1 3 394.500 3.806 40 30 GHEBHM N#Cc1ccccc1[N-]C(=S)NC(=O)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000006815958 917626260 /nfs/dbraw/zinc/62/62/60/917626260.db2.gz UAVWOYGPKKKOGM-UHFFFAOYSA-N -1 3 392.396 3.853 40 30 GHEBHM COc1cc(/C=N/[O-])cc(I)c1OCc1ccccc1 ZINC000013747717 521998810 /nfs/dbraw/zinc/99/88/10/521998810.db2.gz CNQPXKALVTYIQC-RQZCQDPDSA-N -1 3 383.185 3.687 40 30 GHEBHM CCOc1ccc(NC(=O)CSc2nc(N=NC3CCCCC3)n[n-]2)cc1 ZINC000020176807 570246015 /nfs/dbraw/zinc/24/60/15/570246015.db2.gz SLEZTWGCDQTDGY-UHFFFAOYSA-N -1 3 388.497 3.666 40 30 GHEBHM CCOc1ccc(NC(=O)CSc2nnc(N=NC3CCCCC3)[n-]2)cc1 ZINC000020176807 570246016 /nfs/dbraw/zinc/24/60/16/570246016.db2.gz SLEZTWGCDQTDGY-UHFFFAOYSA-N -1 3 388.497 3.666 40 30 GHEBHM CCOc1ccc(NC(=O)CSc2n[n-]c(N=NC3CCCCC3)n2)cc1 ZINC000020176807 570246019 /nfs/dbraw/zinc/24/60/19/570246019.db2.gz SLEZTWGCDQTDGY-UHFFFAOYSA-N -1 3 388.497 3.666 40 30 GHEBHM Cc1ccc(CN2CCC[C@H]2c2cccc([N-]c3ncc(C#N)s3)n2)nc1 ZINC000585294018 570718630 /nfs/dbraw/zinc/71/86/30/570718630.db2.gz MUTJWZIKSPYJCF-SFHVURJKSA-N -1 3 376.489 3.616 40 30 GHEBHM N=C(/N=C/c1cc([N+](=O)[O-])ccc1[O-])SC[C@H]1CCCN2CCCC[C@@H]12 ZINC000017610827 570995031 /nfs/dbraw/zinc/99/50/31/570995031.db2.gz WLHXYODDKCAAPL-ZELKPPFMSA-N -1 3 376.482 3.652 40 30 GHEBHM O=C1[C@H]2[C@@H](C(=O)N1/N=C/c1ccccc1[O-])C1c3ccccc3C2c2ccccc21 ZINC000409147707 534847666 /nfs/dbraw/zinc/84/76/66/534847666.db2.gz YTLBLKIQDXNCGW-HHIGOXTDSA-N -1 3 394.430 3.618 40 30 GHEBHM Cc1ccc(SCc2cc(=O)[n-]c(NC(=N)Nc3ccccc3C)n2)cc1 ZINC000020555668 570277724 /nfs/dbraw/zinc/27/77/24/570277724.db2.gz XLHBRSWURGAZQY-UHFFFAOYSA-N -1 3 379.489 3.737 40 30 GHEBHM Cc1ccc(NC(=O)COc2ccc(/C=N\[O-])cc2Br)cc1C ZINC000409257372 231188512 /nfs/dbraw/zinc/18/85/12/231188512.db2.gz SIMVCYAUHIVVDP-OCKHKDLRSA-N -1 3 377.238 3.892 40 30 GHEBHM C[C@@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)C(Cl)(Cl)Cl)sc2C1 ZINC000006764129 204201737 /nfs/dbraw/zinc/20/17/37/204201737.db2.gz SXKZZWIJOKLWPJ-ZCFIWIBFSA-N -1 3 396.752 3.928 40 30 GHEBHM O=C1[C@H]2[C@H](C(=O)N1/N=C/c1ccccc1[O-])C1c3ccccc3C2c2ccccc21 ZINC000409147713 534847922 /nfs/dbraw/zinc/84/79/22/534847922.db2.gz YTLBLKIQDXNCGW-OHHAYCLSSA-N -1 3 394.430 3.618 40 30 GHEBHM COc1cc(Br)cc(/C=N/c2ccc(NC(N)=S)cc2)c1[O-] ZINC000006274848 204173334 /nfs/dbraw/zinc/17/33/34/204173334.db2.gz CHOFFEZSASGBNH-QGMBQPNBSA-N -1 3 380.267 3.569 40 30 GHEBHM CCOc1cc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)cc(Cl)c1[O-] ZINC000017822039 520645253 /nfs/dbraw/zinc/64/52/53/520645253.db2.gz GBTFPMKRRRTCPR-WSDLNYQXSA-N -1 3 385.851 3.993 40 30 GHEBHM O=C([O-])CC1S/C(=N/N=C\c2ccccc2Cl)N(c2ccccc2)C1=O ZINC000100142636 527632240 /nfs/dbraw/zinc/63/22/40/527632240.db2.gz FNTAFZGMDPTEKN-DZNRBKGMSA-N -1 3 387.848 3.653 40 30 GHEBHM COc1ccccc1C(=O)NC(=S)[N-]c1sc2c(c1C#N)CC[C@@H](C)C2 ZINC000010039394 204329117 /nfs/dbraw/zinc/32/91/17/204329117.db2.gz YZOZMIFRLMLHLS-LLVKDONJSA-N -1 3 385.514 3.880 40 30 GHEBHM O=[N+]([O-])c1ccc(NCCC/N=C/c2cc(Br)ccc2[O-])cc1 ZINC000005616416 527363398 /nfs/dbraw/zinc/36/33/98/527363398.db2.gz BVXAJDXXHFUTEN-WOJGMQOQSA-N -1 3 378.226 3.984 40 30 GHEBHM O=C(COc1ccc(/C=N/[O-])cc1Br)Nc1ccc(Cl)cc1 ZINC000409223427 231183827 /nfs/dbraw/zinc/18/38/27/231183827.db2.gz HQHDXALFVUVNNP-QGMBQPNBSA-N -1 3 383.629 3.928 40 30 GHEBHM COc1ccc(-n2nc(CCC(=O)N(C)[O-])cc2-c2ccc(Cl)cc2)cc1 ZINC000000607214 570948690 /nfs/dbraw/zinc/94/86/90/570948690.db2.gz XYKWNRUXCOIMFZ-UHFFFAOYSA-N -1 3 385.851 3.982 40 30 in-man GHEBHM C=CC[N-]C(=S)C(=O)Nc1c(C)cc(Br)cc1Br ZINC000005724882 571043801 /nfs/dbraw/zinc/04/38/01/571043801.db2.gz UVMFNCOHRGTDNM-UHFFFAOYSA-N -1 3 392.116 3.562 40 30 GHEBHM C=CCOc1cccc(NC(=O)c2ccc([N-]S(C)(=O)=O)cc2Cl)c1 ZINC000044948678 206195228 /nfs/dbraw/zinc/19/52/28/206195228.db2.gz QKAYETGHJHLTNO-UHFFFAOYSA-N -1 3 380.853 3.529 40 30 GHEBHM COCCN1C(=O)C([O-])=C(C(=O)c2ccco2)[C@H]1c1ccc(Cl)cc1Cl ZINC000066088154 523796583 /nfs/dbraw/zinc/79/65/83/523796583.db2.gz NMXGKHFFLFPTPA-OAHLLOKOSA-N -1 3 396.226 3.811 40 30 GHEBHM Cc1ccc(/N=C\c2ccc([O-])c(I)c2)cc1[N+](=O)[O-] ZINC000408904832 231127018 /nfs/dbraw/zinc/12/70/18/231127018.db2.gz PFHULPTZRSJTIB-PXNMLYILSA-N -1 3 382.157 3.964 40 30 GHEBHM [O-]c1ccc(C=NNc2ccc3ccccc3n2)cc1I ZINC000408905205 534450992 /nfs/dbraw/zinc/45/09/92/534450992.db2.gz VDNICMTYESOUHO-VCHYOVAHSA-N -1 3 389.196 3.991 40 30 GHEBHM COc1cc(/C=N/[O-])cc(Br)c1OCc1cccc([N+](=O)[O-])c1 ZINC000006145574 856596925 /nfs/dbraw/zinc/59/69/25/856596925.db2.gz FTXHPFWKTSRELE-CAOOACKPSA-N -1 3 381.182 3.753 40 30 GHEBHM [O-]c1ccc(Br)cc1C=NNC(=Nc1ccccn1)c1ccccn1 ZINC000013100304 570831361 /nfs/dbraw/zinc/83/13/61/570831361.db2.gz KWMXFMRHVAHWTD-WSDLNYQXSA-N -1 3 396.248 3.838 40 30 GHEBHM CCOc1cc(C=Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc(Cl)c1[O-] ZINC000254375828 872245964 /nfs/dbraw/zinc/24/59/64/872245964.db2.gz GBTFPMKRRRTCPR-UHFFFAOYSA-N -1 3 385.851 3.993 40 30 GHEBHM CC(=O)NC(=S)Nc1ccc(/N=C/c2cc(Br)ccc2[O-])cc1 ZINC000006238376 570473473 /nfs/dbraw/zinc/47/34/73/570473473.db2.gz HAUWMLGJNQAHSU-GIJQJNRQSA-N -1 3 392.278 3.738 40 30 GHEBHM C[C@@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)Cc3cccs3)sc2C1 ZINC000004950550 570646557 /nfs/dbraw/zinc/64/65/57/570646557.db2.gz ASELWZKSDVYTMX-SNVBAGLBSA-N -1 3 375.544 3.862 40 30 GHEBHM COCc1ccc(CN2CCC[C@@H]2c2cccc([N-]c3ncc(C#N)s3)n2)o1 ZINC000585294388 570719318 /nfs/dbraw/zinc/71/93/18/570719318.db2.gz QNLHHCVAQGDFRV-GOSISDBHSA-N -1 3 395.488 3.652 40 30 GHEBHM [O-]c1ccc(Br)cc1C=NN1C(=S)N=NC1c1ccccc1 ZINC000018148660 526341806 /nfs/dbraw/zinc/34/18/06/526341806.db2.gz XUBOZKVQAQSWKI-MFOYZWKCSA-N -1 3 375.251 3.584 40 30 GHEBHM O=C(CSc1nc(N=NC2CCCC2)n[n-]1)Nc1cccc(C(F)(F)F)c1 ZINC000020438168 527049503 /nfs/dbraw/zinc/04/95/03/527049503.db2.gz LDTRLUVLPSKGCT-UHFFFAOYSA-N -1 3 398.414 3.896 40 30 GHEBHM O=C(CSc1nnc(N=NC2CCCC2)[n-]1)Nc1cccc(C(F)(F)F)c1 ZINC000020438168 527049506 /nfs/dbraw/zinc/04/95/06/527049506.db2.gz LDTRLUVLPSKGCT-UHFFFAOYSA-N -1 3 398.414 3.896 40 30 GHEBHM O=C(CSc1n[n-]c(N=NC2CCCC2)n1)Nc1cccc(C(F)(F)F)c1 ZINC000020438168 527049510 /nfs/dbraw/zinc/04/95/10/527049510.db2.gz LDTRLUVLPSKGCT-UHFFFAOYSA-N -1 3 398.414 3.896 40 30 GHEBHM Cc1ccc(C(=O)Cc2nc(C#N)c(C#N)nc2C=C([O-])c2ccc(C)cc2)cc1 ZINC000001588974 206387174 /nfs/dbraw/zinc/38/71/74/206387174.db2.gz JYLQEGMWAIAHJF-UHFFFAOYSA-N -1 3 394.434 3.688 40 30 GHEBHM CCOc1cc(C=NNc2ccc(C(=O)OC)cc2)c(Br)cc1[O-] ZINC000036612830 520641949 /nfs/dbraw/zinc/64/19/49/520641949.db2.gz JIJANZCTOOMOIZ-VXLYETTFSA-N -1 3 393.237 3.786 40 30 GHEBHM C=CCOc1ccc([N-]S(=O)(=O)c2ccc(OCC)c(OCC)c2)cc1 ZINC000007360716 919118349 /nfs/dbraw/zinc/11/83/49/919118349.db2.gz SVSTZEPKXNBNCT-UHFFFAOYSA-N -1 3 377.462 3.850 40 30 GHEBHM COc1ccc(/N=C/c2cc(I)c([O-])c(OC)c2)cc1 ZINC000003068582 570722993 /nfs/dbraw/zinc/72/29/93/570722993.db2.gz SGQWGOQLJCKCNJ-RQZCQDPDSA-N -1 3 383.185 3.765 40 30 GHEBHM N#Cc1ccc(Cl)cc1NC(=O)CSc1n[n-]c(COc2ccccc2)n1 ZINC000014152602 570877690 /nfs/dbraw/zinc/87/76/90/570877690.db2.gz UTWUWNWXIFAWCK-UHFFFAOYSA-N -1 3 399.863 3.640 40 30 GHEBHM Cc1ccccc1OCC(=O)NC(=S)[N-]c1sc2c(c1C#N)CC[C@@H](C)C2 ZINC000408627749 923911675 /nfs/dbraw/zinc/91/16/75/923911675.db2.gz NJUKZRHVPGLGTF-GFCCVEGCSA-N -1 3 399.541 3.945 40 30 GHEBHM COc1cc(/C=N/[O-])cc(Br)c1OCC(=O)Nc1cccc(C)c1 ZINC000409047677 533482834 /nfs/dbraw/zinc/48/28/34/533482834.db2.gz PRIYAFJWRZOBAK-DJKKODMXSA-N -1 3 393.237 3.592 40 30 GHEBHM Cc1cccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc(O)cc2)n1 ZINC000027061627 570407361 /nfs/dbraw/zinc/40/73/61/570407361.db2.gz HZZXFOTWZHLMKQ-FQEVSTJZSA-N -1 3 386.407 3.879 40 30 GHEBHM Cc1cccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@@H]2c2ccc(O)cc2)n1 ZINC000027061627 570407362 /nfs/dbraw/zinc/40/73/62/570407362.db2.gz HZZXFOTWZHLMKQ-FQEVSTJZSA-N -1 3 386.407 3.879 40 30 GHEBHM Cc1ccc(CN2CCC[C@@H]2c2cccc([N-]c3ncc(C#N)s3)n2)nc1 ZINC000585294016 570717286 /nfs/dbraw/zinc/71/72/86/570717286.db2.gz MUTJWZIKSPYJCF-GOSISDBHSA-N -1 3 376.489 3.616 40 30 GHEBHM Cc1cccnc1CN1CCC[C@H]1c1cccc([N-]c2ncc(C#N)s2)n1 ZINC000585294617 570719916 /nfs/dbraw/zinc/71/99/16/570719916.db2.gz SHXGQWKGUQUFAS-SFHVURJKSA-N -1 3 376.489 3.616 40 30 GHEBHM CCOC(=O)c1ccc(NN=Cc2cc(Br)c([O-])c(OC)c2)cc1 ZINC000005598594 209124014 /nfs/dbraw/zinc/12/40/14/209124014.db2.gz UJHIJUNFSMFRIA-VXLYETTFSA-N -1 3 393.237 3.786 40 30 GHEBHM C=CCOc1ccc([N-]S(=O)(=O)c2ccc(OC)c(Br)c2)cc1 ZINC000408605550 526894807 /nfs/dbraw/zinc/89/48/07/526894807.db2.gz JGLBKRWLSAFNRH-UHFFFAOYSA-N -1 3 398.278 3.823 40 30 GHEBHM C[C@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)COc3ccccc3)sc2C1 ZINC000006824561 898400743 /nfs/dbraw/zinc/40/07/43/898400743.db2.gz GEKCMAADMZAZSS-LBPRGKRZSA-N -1 3 385.514 3.637 40 30 GHEBHM COc1c([O-])ccc(/C=N/c2c(-c3ccco3)nc3ccccn32)c1[N+](=O)[O-] ZINC000408720603 533442539 /nfs/dbraw/zinc/44/25/39/533442539.db2.gz ACKQDSQMIUWGED-RGVLZGJSSA-N -1 3 378.344 3.967 40 30 GHEBHM Cc1ccc(CN2CCC[C@@H]2c2cccc([N-]c3ncc(C#N)s3)n2)cn1 ZINC000585293681 570718512 /nfs/dbraw/zinc/71/85/12/570718512.db2.gz JSDXTMIKJWMQRJ-GOSISDBHSA-N -1 3 376.489 3.616 40 30 GHEBHM [O-]c1cc(O)c(Br)cc1/C=N\NC(F)(F)C(F)(F)C(F)(F)F ZINC000409038105 534447932 /nfs/dbraw/zinc/44/79/32/534447932.db2.gz DOCNPWOQLXIROG-OQOIWIOPSA-N -1 3 399.060 3.574 40 30 GHEBHM COc1cc(/C=N\[O-])cc(I)c1OCc1ccc(C)cc1 ZINC000100250257 522009787 /nfs/dbraw/zinc/00/97/87/522009787.db2.gz KCEAWVRPUOMIMZ-NVMNQCDNSA-N -1 3 397.212 3.995 40 30 GHEBHM [O-]c1ccc(Br)cc1/C=N/c1ccc(CN2CCOCC2)cc1 ZINC000022362736 526340706 /nfs/dbraw/zinc/34/07/06/526340706.db2.gz FDCKRBATCZTMOG-UDWIEESQSA-N -1 3 375.266 3.738 40 30 GHEBHM CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1[O-] ZINC000409318632 528757549 /nfs/dbraw/zinc/75/75/49/528757549.db2.gz ZBRLVDCRSMDSPF-UHFFFAOYSA-N -1 3 386.249 3.699 40 30 GHEBHM CCOc1cc(/C=N\c2c(C)n(C)n(-c3ccccc3)c2=O)cc(Cl)c1[O-] ZINC000100945081 208382210 /nfs/dbraw/zinc/38/22/10/208382210.db2.gz GBTFPMKRRRTCPR-UUYOSTAYSA-N -1 3 385.851 3.993 40 30 GHEBHM [O-]c1cc(O)ccc1-c1cs/c(=N/C2CC2)n1/N=C/c1ccc(F)cc1F ZINC000102836269 526337792 /nfs/dbraw/zinc/33/77/92/526337792.db2.gz ZLDOUPPLCHHQPJ-RBMFYTMUSA-N -1 3 387.411 3.851 40 30 GHEBHM N#Cc1c([N-]C(=S)NC(=O)Cc2ccc(Cl)cc2)sc2c1CCC2 ZINC000006241799 570347497 /nfs/dbraw/zinc/34/74/97/570347497.db2.gz GPIDQOBHLSMDNG-UHFFFAOYSA-N -1 3 375.906 3.818 40 30 GHEBHM [O-]c1ccc(Br)cc1/C=N/NC(F)(F)C(F)(F)C(F)(F)F ZINC000409044770 231150623 /nfs/dbraw/zinc/15/06/23/231150623.db2.gz PABVYNLLRMDNAJ-RMOCHZDMSA-N -1 3 383.061 3.869 40 30 GHEBHM COc1ccc(C(=O)C2=C([O-])C(=O)N(Cc3ccco3)[C@@H]2c2ccco2)cc1F ZINC000026779532 523565344 /nfs/dbraw/zinc/56/53/44/523565344.db2.gz DVFTXJYKPWHAFM-GOSISDBHSA-N -1 3 397.358 3.799 40 30 GHEBHM CCOc1cc(C=NNc2ccccc2)cc(I)c1[O-] ZINC000409218227 528200218 /nfs/dbraw/zinc/20/02/18/528200218.db2.gz DOLVBKYCMQKNEW-LICLKQGHSA-N -1 3 382.201 3.842 40 30 GHEBHM CCOC([O-])=NC(=O)CSc1nc(-c2ccco2)cc(C(F)(F)F)c1C#N ZINC000005736850 570273385 /nfs/dbraw/zinc/27/33/85/570273385.db2.gz LCZJOZJGMYKPGQ-UHFFFAOYSA-N -1 3 399.350 3.597 40 30 GHEBHM CCOC(=O)[N-]C(=O)CSc1nc(-c2ccco2)cc(C(F)(F)F)c1C#N ZINC000005736850 570273387 /nfs/dbraw/zinc/27/33/87/570273387.db2.gz LCZJOZJGMYKPGQ-UHFFFAOYSA-N -1 3 399.350 3.597 40 30 GHEBHM C=CCOc1ccc(NC(=O)c2cc([N-]S(C)(=O)=O)ccc2Cl)cc1 ZINC000044848339 209096110 /nfs/dbraw/zinc/09/61/10/209096110.db2.gz KTJAHQUTRFSMST-UHFFFAOYSA-N -1 3 380.853 3.529 40 30 GHEBHM COc1c([O-])ccc(/C=C2\SC(=Nc3ccccc3C)NC2=O)c1[N+](=O)[O-] ZINC000408720666 533443351 /nfs/dbraw/zinc/44/33/51/533443351.db2.gz BRMOVFRJERVWSC-ZROIWOOFSA-N -1 3 385.401 3.509 40 30 GHEBHM COc1ccc(C(=O)C2=C([O-])C(=O)N(Cc3ccco3)[C@H]2c2ccco2)cc1F ZINC000026779534 523566091 /nfs/dbraw/zinc/56/60/91/523566091.db2.gz DVFTXJYKPWHAFM-SFHVURJKSA-N -1 3 397.358 3.799 40 30 GHEBHM Cc1cc(Br)cc(/C=N/CCNc2ccc([N+](=O)[O-])cc2)c1[O-] ZINC000016269515 526153142 /nfs/dbraw/zinc/15/31/42/526153142.db2.gz IKSAPTLWDJIMSQ-VCHYOVAHSA-N -1 3 378.226 3.902 40 30 GHEBHM C=CCn1c(SCC(=O)N[C@H](C)c2ccccc2)nnc1-c1ccccc1[O-] ZINC000408599662 527336772 /nfs/dbraw/zinc/33/67/72/527336772.db2.gz IYIGIGSGOMICFF-OAHLLOKOSA-N -1 3 394.500 3.806 40 30 GHEBHM O=C1C(=O)N(c2ccc(O)cc2)[C@@H](c2cccc(O)c2)C1=C([O-])c1ccccc1 ZINC000066088165 526270514 /nfs/dbraw/zinc/27/05/14/526270514.db2.gz ILGYIZYSHZGJDQ-FQEVSTJZSA-N -1 3 387.391 3.881 40 30 GHEBHM O=C(C1=C([O-])C(=O)N(c2ccc(O)cc2)[C@H]1c1cccc(O)c1)c1ccccc1 ZINC000066088165 526270517 /nfs/dbraw/zinc/27/05/17/526270517.db2.gz ILGYIZYSHZGJDQ-FQEVSTJZSA-N -1 3 387.391 3.881 40 30 GHEBHM COc1ccc(Br)c(/C=N\c2ccc(N3CCOCC3)cc2)c1[O-] ZINC000100933757 536622331 /nfs/dbraw/zinc/62/23/31/536622331.db2.gz RTKVJDSACCYQKK-NDENLUEZSA-N -1 3 391.265 3.751 40 30 GHEBHM O=S(=O)(c1ccc(/N=C/c2cccc([O-])c2)cc1)N1CCc2ccccc2C1 ZINC000408730745 231107757 /nfs/dbraw/zinc/10/77/57/231107757.db2.gz UXRRWLPEJBBPGM-HZHRSRAPSA-N -1 3 392.480 3.890 40 30 GHEBHM COc1ccc(N=C2NC(=O)/C(=C\c3cc(Cl)c([O-])c(OC)c3)S2)cc1 ZINC000408967958 534025044 /nfs/dbraw/zinc/02/50/44/534025044.db2.gz YGKLVGMQBIJWNI-OQLLNIDSSA-N -1 3 390.848 3.954 40 30 GHEBHM CCOc1cc(Br)cc(/C=N/c2ccc(NC(N)=S)cc2)c1[O-] ZINC000006242458 570473518 /nfs/dbraw/zinc/47/35/18/570473518.db2.gz IMUGLKRYKUVOLG-DJKKODMXSA-N -1 3 394.294 3.960 40 30 GHEBHM O=S(=O)(c1ccc(/N=C/c2ccc([O-])cc2)cc1)N1CCc2ccccc2C1 ZINC000408729272 231106493 /nfs/dbraw/zinc/10/64/93/231106493.db2.gz DDCZPJHBZPPQLJ-HZHRSRAPSA-N -1 3 392.480 3.890 40 30 GHEBHM COc1cc(/C=N/[O-])cc(Br)c1OCC(=O)Nc1ccc(C)cc1 ZINC000006212700 570739513 /nfs/dbraw/zinc/73/95/13/570739513.db2.gz DUUMWGDOXHTJON-DJKKODMXSA-N -1 3 393.237 3.592 40 30 GHEBHM CCN(CC)C(=O)CSc1nnc([N-][NH+]=C(C)c2ccc3ccccc3c2)[n-]1 ZINC000020608567 520493328 /nfs/dbraw/zinc/49/33/28/520493328.db2.gz YGVRTYDKSXYKGI-HYARGMPZSA-N -1 3 396.520 3.755 40 30 GHEBHM CCN(CC)C(=O)CSc1nnc(NN=C(C)c2ccc3ccccc3c2)[n-]1 ZINC000020608567 520493332 /nfs/dbraw/zinc/49/33/32/520493332.db2.gz YGVRTYDKSXYKGI-HYARGMPZSA-N -1 3 396.520 3.755 40 30 GHEBHM COc1cc(/C=N/c2ccc(N3CCOCC3)cc2)c(Br)cc1[O-] ZINC000408931586 231133261 /nfs/dbraw/zinc/13/32/61/231133261.db2.gz NOHRGDZVNJVKGA-UDWIEESQSA-N -1 3 391.265 3.751 40 30 GHEBHM NC(=O)c1c(/N=C\c2cc(Br)ccc2[O-])sc2c1CCCC2 ZINC000100484803 527017741 /nfs/dbraw/zinc/01/77/41/527017741.db2.gz USJUBHRVUQVEKJ-UWVJOHFNSA-N -1 3 379.279 3.945 40 30 GHEBHM CC/N=C1\S/C(=C\c2cc(Br)c([O-])c(OCC)c2)C(=O)N1CC ZINC000408857484 528829486 /nfs/dbraw/zinc/82/94/86/528829486.db2.gz ONRNFUIJKWJVCN-FMPUCSDASA-N -1 3 399.310 3.866 40 30 GHEBHM Cc1ccccc1OCC(=O)NC(=S)[N-]c1sc2c(c1C#N)CC[C@H](C)C2 ZINC000408627750 923911730 /nfs/dbraw/zinc/91/17/30/923911730.db2.gz NJUKZRHVPGLGTF-LBPRGKRZSA-N -1 3 399.541 3.945 40 30 GHEBHM CCn1c2ccccc2nc1NN=Cc1cc(OC)cc(Br)c1[O-] ZINC000408692727 231095211 /nfs/dbraw/zinc/09/52/11/231095211.db2.gz TVQVSAYTGGXWRT-VXLYETTFSA-N -1 3 389.253 3.979 40 30 GHEBHM N=C(/N=C/c1cc([N+](=O)[O-])ccc1[O-])SC[C@H]1CCCN2CCCC[C@H]12 ZINC000008295273 570410785 /nfs/dbraw/zinc/41/07/85/570410785.db2.gz WLHXYODDKCAAPL-TUNONYLKSA-N -1 3 376.482 3.652 40 30 GHEBHM COC(=O)c1cccc(/N=C\c2ccc([O-])c(I)c2)c1 ZINC000408904643 534253078 /nfs/dbraw/zinc/25/30/78/534253078.db2.gz MOGHUDNFPSPJTM-MFOYZWKCSA-N -1 3 381.169 3.534 40 30 GHEBHM C[C@@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)COc3ccccc3)sc2C1 ZINC000006764130 570575592 /nfs/dbraw/zinc/57/55/92/570575592.db2.gz GEKCMAADMZAZSS-GFCCVEGCSA-N -1 3 385.514 3.637 40 30 GHEBHM CCOC(=O)c1sc(N=NCc2cc(Br)ccc2[O-])nc1C ZINC000005247561 570731564 /nfs/dbraw/zinc/73/15/64/570731564.db2.gz GAFQVRSMEWHVSQ-FRKPEAEDSA-N -1 3 384.255 3.542 40 30 GHEBHM CC1(C)SC(=S)N(/N=C/c2ccco2)[C@@H]1N([O-])C(=O)NC1CCCCC1 ZINC000001434545 209328335 /nfs/dbraw/zinc/32/83/35/209328335.db2.gz VJLIDELXUVYMRG-XWAFYUISSA-N -1 3 396.538 3.785 40 30 GHEBHM N#Cc1c2c(sc1NC(=O)CSc1nnc(-c3ccco3)[n-]1)CCCC2 ZINC000409272576 534767042 /nfs/dbraw/zinc/76/70/42/534767042.db2.gz NFUWLECYENDEEH-UHFFFAOYSA-N -1 3 385.474 3.607 40 30 GHEBHM N#Cc1c2c(sc1NC(=O)CSc1nc(-c3ccco3)n[n-]1)CCCC2 ZINC000409272576 534767044 /nfs/dbraw/zinc/76/70/44/534767044.db2.gz NFUWLECYENDEEH-UHFFFAOYSA-N -1 3 385.474 3.607 40 30 GHEBHM N#Cc1c2c(sc1NC(=O)CSc1n[n-]c(-c3ccco3)n1)CCCC2 ZINC000409272576 534767047 /nfs/dbraw/zinc/76/70/47/534767047.db2.gz NFUWLECYENDEEH-UHFFFAOYSA-N -1 3 385.474 3.607 40 30 GHEBHM Cc1cncc(CN2CCC[C@H]2c2cccc([N-]c3ncc(C#N)s3)n2)c1 ZINC000585295093 570719125 /nfs/dbraw/zinc/71/91/25/570719125.db2.gz ZUCSLWHFTUQSPD-SFHVURJKSA-N -1 3 376.489 3.616 40 30 GHEBHM COCc1ccc(CN2CCC[C@H]2c2cccc([N-]c3ncc(C#N)s3)n2)o1 ZINC000585294391 570720452 /nfs/dbraw/zinc/72/04/52/570720452.db2.gz QNLHHCVAQGDFRV-SFHVURJKSA-N -1 3 395.488 3.652 40 30 GHEBHM C=CCOc1ccc(NC(=O)c2ccc([N-]S(C)(=O)=O)c(Cl)c2)cc1 ZINC000044900019 212043344 /nfs/dbraw/zinc/04/33/44/212043344.db2.gz QUMLRYYSVZGMCR-UHFFFAOYSA-N -1 3 380.853 3.529 40 30 GHEBHM CCOc1cc(C=NNc2nc3ccccc3[nH]2)cc(Br)c1[O-] ZINC000032664132 520647295 /nfs/dbraw/zinc/64/72/95/520647295.db2.gz LOQLWOYGNAKZPC-NVMNQCDNSA-N -1 3 375.226 3.876 40 30 GHEBHM Cc1cccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc(O)cc2)n1 ZINC000027061631 570407278 /nfs/dbraw/zinc/40/72/78/570407278.db2.gz HZZXFOTWZHLMKQ-HXUWFJFHSA-N -1 3 386.407 3.879 40 30 GHEBHM Cc1cccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@H]2c2ccc(O)cc2)n1 ZINC000027061631 570407282 /nfs/dbraw/zinc/40/72/82/570407282.db2.gz HZZXFOTWZHLMKQ-HXUWFJFHSA-N -1 3 386.407 3.879 40 30 GHEBHM O=C1CCCC2=C1C(c1cc(Br)ccc1[O-])C1=C(CCCC1=O)N2 ZINC000409031186 231149716 /nfs/dbraw/zinc/14/97/16/231149716.db2.gz GQEWJMUABIZVGW-UHFFFAOYSA-N -1 3 388.261 3.856 40 30 GHEBHM COc1ccc(Br)c(/C=N/c2ccc(N3CCOCC3)cc2)c1[O-] ZINC000016215709 210186968 /nfs/dbraw/zinc/18/69/68/210186968.db2.gz RTKVJDSACCYQKK-UDWIEESQSA-N -1 3 391.265 3.751 40 30 GHEBHM CCOc1cc(Br)cc(C=NNc2ccc([N+](=O)[O-])cc2)c1[O-] ZINC000408910078 528202682 /nfs/dbraw/zinc/20/26/82/528202682.db2.gz JAPCEPSJDHJXLG-MFOYZWKCSA-N -1 3 380.198 3.908 40 30 GHEBHM O=C([N-]S(=O)(=O)c1ccc(F)cc1)c1ccc(CN2CCCCC2)cc1 ZINC000042249509 570914172 /nfs/dbraw/zinc/91/41/72/570914172.db2.gz IGWSCKOFFVXOOD-UHFFFAOYSA-N -1 3 376.453 3.505 40 30 GHEBHM COc1c([O-])ccc(/C=C2\SC(=Nc3ccc(C)cc3C)NC2=O)c1[N+](=O)[O-] ZINC000408721603 533442951 /nfs/dbraw/zinc/44/29/51/533442951.db2.gz VMKZLOPKTCHBGW-DHDCSXOGSA-N -1 3 399.428 3.817 40 30 GHEBHM COc1cc(Br)cc(/C=N/c2ccc(N3CCOCC3)cc2)c1[O-] ZINC000100927842 136196005 /nfs/dbraw/zinc/19/60/05/136196005.db2.gz URJLOIYTXGXOGD-UDWIEESQSA-N -1 3 391.265 3.751 40 30 GHEBHM COc1cc(/C=N/N=c2/sc3ccccc3n2C)cc(Br)c1[O-] ZINC000001155951 209307861 /nfs/dbraw/zinc/30/78/61/209307861.db2.gz UNKGMNJMCVRIIY-LBFRFMMHSA-N -1 3 392.278 3.651 40 30 GHEBHM [O-]c1ccc(Br)cc1C=NN1C(=S)N=NC1C1CCCCC1 ZINC000001475371 209330689 /nfs/dbraw/zinc/33/06/89/209330689.db2.gz MIZWXMCMOPAWGQ-MFOYZWKCSA-N -1 3 381.299 3.965 40 30 GHEBHM O=C1Nc2ccc(Br)cc2/C1=N\N=C\c1cc(Cl)ccc1[O-] ZINC000083330309 527089070 /nfs/dbraw/zinc/08/90/70/527089070.db2.gz FWSMPLDDUBVKJT-CNHKJKLMSA-N -1 3 378.613 3.583 40 30 GHEBHM CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1[O-] ZINC000409286191 528328451 /nfs/dbraw/zinc/32/84/51/528328451.db2.gz YDVMCUIWATXMAC-UHFFFAOYSA-N -1 3 386.249 3.870 40 30 GHEBHM CC(=[NH+][N-]c1nnc(SCC(=O)NC(C)(C)C)[n-]1)c1ccc2ccccc2c1 ZINC000020159848 570245143 /nfs/dbraw/zinc/24/51/43/570245143.db2.gz UXDRUOFYCRPACE-YDZHTSKRSA-N -1 3 396.520 3.801 40 30 GHEBHM CC(=NNc1nnc(SCC(=O)NC(C)(C)C)[n-]1)c1ccc2ccccc2c1 ZINC000020159848 570245146 /nfs/dbraw/zinc/24/51/46/570245146.db2.gz UXDRUOFYCRPACE-YDZHTSKRSA-N -1 3 396.520 3.801 40 30 GHEBHM Cc1cccnc1CN1CCC[C@@H]1c1cccc([N-]c2ncc(C#N)s2)n1 ZINC000585294616 570266058 /nfs/dbraw/zinc/26/60/58/570266058.db2.gz SHXGQWKGUQUFAS-GOSISDBHSA-N -1 3 376.489 3.616 40 30 GHEBHM C[C@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)Cc3cccs3)sc2C1 ZINC000004950554 570380708 /nfs/dbraw/zinc/38/07/08/570380708.db2.gz ASELWZKSDVYTMX-JTQLQIEISA-N -1 3 375.544 3.862 40 30 GHEBHM CCOC(=O)C(=O)C(=N[N-]c1ccccc1C(F)(F)F)C(=O)c1cccs1 ZINC000002557524 520402259 /nfs/dbraw/zinc/40/22/59/520402259.db2.gz MWQXPTFNZGVZCU-LPYMAVHISA-N -1 3 398.362 3.550 40 30 GHEBHM CCOC(=O)C(=O)C(N=Nc1ccccc1C(F)(F)F)=C([O-])c1cccs1 ZINC000002557524 520402265 /nfs/dbraw/zinc/40/22/65/520402265.db2.gz MWQXPTFNZGVZCU-LPYMAVHISA-N -1 3 398.362 3.550 40 30 GHEBHM O=C1C(=O)N(c2ccc(O)cc2)[C@H](c2cccc(O)c2)C1=C([O-])c1ccccc1 ZINC000066088163 526270467 /nfs/dbraw/zinc/27/04/67/526270467.db2.gz ILGYIZYSHZGJDQ-HXUWFJFHSA-N -1 3 387.391 3.881 40 30 GHEBHM O=C(C1=C([O-])C(=O)N(c2ccc(O)cc2)[C@@H]1c1cccc(O)c1)c1ccccc1 ZINC000066088163 526270470 /nfs/dbraw/zinc/27/04/70/526270470.db2.gz ILGYIZYSHZGJDQ-HXUWFJFHSA-N -1 3 387.391 3.881 40 30 GHEBHM C=CCc1cc(/C=C2/SC([N-]C(C)=O)=NC2=O)cc(OCC)c1OCCC ZINC000409085469 527228306 /nfs/dbraw/zinc/22/83/06/527228306.db2.gz ZATFBAGUYWTGHS-SFQUDFHCSA-N -1 3 388.489 3.709 40 30 GHEBHM C=CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1-c1ccccc1[O-] ZINC000408598744 527337133 /nfs/dbraw/zinc/33/71/33/527337133.db2.gz AMUDQEVKDDXNPZ-UHFFFAOYSA-N -1 3 384.436 3.707 40 30 GHEBHM O=C([O-])CC1S/C(=N/N=C\c2ccccc2Cl)N(c2ccccc2)C1=O ZINC000100142639 527637908 /nfs/dbraw/zinc/63/79/08/527637908.db2.gz FNTAFZGMDPTEKN-SHCHFFAMSA-N -1 3 387.848 3.653 40 30 GHEBHM COc1ccccc1C(=O)NC(=S)[N-]c1sc2c(c1C#N)CC[C@H](C)C2 ZINC000010039396 858133968 /nfs/dbraw/zinc/13/39/68/858133968.db2.gz YZOZMIFRLMLHLS-NSHDSACASA-N -1 3 385.514 3.880 40 30 GHEBHM N#Cc1ccccc1[N-]C(=S)NC(=O)c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000408623859 534817514 /nfs/dbraw/zinc/81/75/14/534817514.db2.gz SLNSNROUDAAAME-UHFFFAOYSA-N -1 3 392.396 3.853 40 30 GHEBHM Cc1ccc(CN2CCC[C@H]2c2cccc([N-]c3ncc(C#N)s3)n2)cn1 ZINC000585293682 570717768 /nfs/dbraw/zinc/71/77/68/570717768.db2.gz JSDXTMIKJWMQRJ-SFHVURJKSA-N -1 3 376.489 3.616 40 30 GHEBHM COc1ccc(Br)c(C=Nc2ccc(N3CCOCC3)cc2)c1[O-] ZINC000257345410 570911007 /nfs/dbraw/zinc/91/10/07/570911007.db2.gz RTKVJDSACCYQKK-UHFFFAOYSA-N -1 3 391.265 3.751 40 30 GHEBHM O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccccc1[O-])C1c3ccccc3C2c2ccccc21 ZINC000409147721 534838012 /nfs/dbraw/zinc/83/80/12/534838012.db2.gz YTLBLKIQDXNCGW-WBIPWDCSSA-N -1 3 394.430 3.618 40 30 GHEBHM CCOc1cc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(Cl)c1[O-] ZINC000408943996 528201401 /nfs/dbraw/zinc/20/14/01/528201401.db2.gz TVXVJAGUIQWFIY-IUXPMGMMSA-N -1 3 380.744 3.707 40 30 GHEBHM COc1cc(/C=N\[O-])cc(Br)c1OCC(=O)Nc1ccccc1C ZINC000137782212 856625176 /nfs/dbraw/zinc/62/51/76/856625176.db2.gz BLPHSRJTCFRQSS-OCKHKDLRSA-N -1 3 393.237 3.592 40 30 GHEBHM CCOc1cc(/C=N\[O-])cc(Cl)c1OCC(=O)Nc1ccc(OC)cc1 ZINC000409371564 528201316 /nfs/dbraw/zinc/20/13/16/528201316.db2.gz XEPQBYZSMKTZKQ-JMIUGGIZSA-N -1 3 378.812 3.573 40 30 GHEBHM C=CCOc1cccc(NC(=O)c2cc([N-]S(C)(=O)=O)ccc2Cl)c1 ZINC000038772014 570252614 /nfs/dbraw/zinc/25/26/14/570252614.db2.gz YHJZZQDDMYUJII-UHFFFAOYSA-N -1 3 380.853 3.529 40 30 GHEBHM [O-]c1ccc(Br)cc1/C=N\N1CCN(c2ccc(Cl)cc2)CC1 ZINC000015658597 570901137 /nfs/dbraw/zinc/90/11/37/570901137.db2.gz FMEGNWHPMLOVAM-NDENLUEZSA-N -1 3 394.700 3.964 40 30 GHEBHM Cc1cccc(NC(=O)COc2ccc(/C=N\[O-])cc2Br)c1C ZINC000409256388 231188568 /nfs/dbraw/zinc/18/85/68/231188568.db2.gz KTQPZPPNPKQKKJ-OCKHKDLRSA-N -1 3 377.238 3.892 40 30 GHEBHM C=CCn1c(SCC(=O)Nc2ccccc2F)nnc1-c1ccccc1[O-] ZINC000408599658 527336614 /nfs/dbraw/zinc/33/66/14/527336614.db2.gz IXFFXMLCKWVWSD-UHFFFAOYSA-N -1 3 384.436 3.707 40 30 GHEBHM Cc1ccc(NC(=O)COc2ccc(/C=N\[O-])cc2Br)c(C)c1 ZINC000008369189 837164911 /nfs/dbraw/zinc/16/49/11/837164911.db2.gz ARXSKHPJRVJMNS-OCKHKDLRSA-N -1 3 377.238 3.892 40 30 GHEBHM N=C(/N=C/c1cc([N+](=O)[O-])ccc1[O-])SC[C@@H]1CCCN2CCCC[C@@H]12 ZINC000017610824 526816377 /nfs/dbraw/zinc/81/63/77/526816377.db2.gz WLHXYODDKCAAPL-FRFYWGJISA-N -1 3 376.482 3.652 40 30 GHEBHM O=C(CSc1nc(N=NC2CCCC2)n[n-]1)Nc1ccc(F)c(Cl)c1 ZINC000020436171 527049238 /nfs/dbraw/zinc/04/92/38/527049238.db2.gz CZMUMGUOUSMSNM-UHFFFAOYSA-N -1 3 382.852 3.670 40 30 GHEBHM O=C(CSc1nnc(N=NC2CCCC2)[n-]1)Nc1ccc(F)c(Cl)c1 ZINC000020436171 527049243 /nfs/dbraw/zinc/04/92/43/527049243.db2.gz CZMUMGUOUSMSNM-UHFFFAOYSA-N -1 3 382.852 3.670 40 30 GHEBHM O=C(CSc1n[n-]c(N=NC2CCCC2)n1)Nc1ccc(F)c(Cl)c1 ZINC000020436171 527049246 /nfs/dbraw/zinc/04/92/46/527049246.db2.gz CZMUMGUOUSMSNM-UHFFFAOYSA-N -1 3 382.852 3.670 40 30 GHEBHM CCOc1cc(/C=N\[O-])cc(Cl)c1OCC(=O)Nc1ccccc1OC ZINC000409378856 528200896 /nfs/dbraw/zinc/20/08/96/528200896.db2.gz SMOQYZBMTVOLTC-JMIUGGIZSA-N -1 3 378.812 3.573 40 30 GHEBHM C[C@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)C(Cl)(Cl)Cl)sc2C1 ZINC000006824560 570509997 /nfs/dbraw/zinc/50/99/97/570509997.db2.gz SXKZZWIJOKLWPJ-LURJTMIESA-N -1 3 396.752 3.928 40 30 GHEBHM COc1cc(/C=N\[O-])cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000100250200 522010945 /nfs/dbraw/zinc/01/09/45/522010945.db2.gz YKHOIIFXCIILGF-IUXPMGMMSA-N -1 3 381.182 3.753 40 30 GHEBHM O=C(CSc1nc(N=NC2CCCCC2)n[n-]1)Nc1ccc(Cl)cc1 ZINC000020478441 527049929 /nfs/dbraw/zinc/04/99/29/527049929.db2.gz LTCUBRLJGKTANH-UHFFFAOYSA-N -1 3 378.889 3.921 40 30 GHEBHM O=C(CSc1nnc(N=NC2CCCCC2)[n-]1)Nc1ccc(Cl)cc1 ZINC000020478441 527049935 /nfs/dbraw/zinc/04/99/35/527049935.db2.gz LTCUBRLJGKTANH-UHFFFAOYSA-N -1 3 378.889 3.921 40 30 GHEBHM O=C(CSc1n[n-]c(N=NC2CCCCC2)n1)Nc1ccc(Cl)cc1 ZINC000020478441 527049942 /nfs/dbraw/zinc/04/99/42/527049942.db2.gz LTCUBRLJGKTANH-UHFFFAOYSA-N -1 3 378.889 3.921 40 30 GHEBHM CCOC(=O)c1cccc(/N=C\c2ccc([O-])c(I)c2)c1 ZINC000408903874 528246239 /nfs/dbraw/zinc/24/62/39/528246239.db2.gz ARIZFBADDFSEKU-ZDLGFXPLSA-N -1 3 395.196 3.924 40 30 GHEBHM CC1(C)SC(=S)N(/N=C/c2ccco2)[C@H]1N([O-])C(=O)NC1CCCCC1 ZINC000001434547 212244898 /nfs/dbraw/zinc/24/48/98/212244898.db2.gz VJLIDELXUVYMRG-BGARDKSCSA-N -1 3 396.538 3.785 40 30 GHEBHM Cc1cncc(CN2CCC[C@@H]2c2cccc([N-]c3ncc(C#N)s3)n2)c1 ZINC000585295092 570718696 /nfs/dbraw/zinc/71/86/96/570718696.db2.gz ZUCSLWHFTUQSPD-GOSISDBHSA-N -1 3 376.489 3.616 40 30 GHEBHM COCCN1C(=O)C([O-])=C(C(=O)c2ccco2)[C@@H]1c1ccc(Cl)cc1Cl ZINC000066088157 523796762 /nfs/dbraw/zinc/79/67/62/523796762.db2.gz NMXGKHFFLFPTPA-HNNXBMFYSA-N -1 3 396.226 3.811 40 30 GHEBHM CCN(CC)c1ccc(C=NN2C(=S)N=NC2c2ccc(C)cc2)c([O-])c1 ZINC000002321187 570282526 /nfs/dbraw/zinc/28/25/26/570282526.db2.gz XFZLAQRKKONWHG-BKUYFWCQSA-N -1 3 381.505 3.976 40 30 GHEBHM [O-]c1cc(O)ccc1/C=N\N1CCN(C2c3ccccc3-c3ccccc32)CC1 ZINC000019682375 571028303 /nfs/dbraw/zinc/02/83/03/571028303.db2.gz CDGPPGCEYYZDBQ-XYGWBWBKSA-N -1 3 385.467 3.819 40 30 GHEBHM COc1cc(/C=C2\Cc3ccccc3C2=O)cc(I)c1[O-] ZINC000409368700 533474518 /nfs/dbraw/zinc/47/45/18/533474518.db2.gz ILTQIZLQTIQWGQ-WUXMJOGZSA-N -1 3 392.192 3.828 40 30 GHEBHM C=CCn1c(Sc2ccc(C=O)cc2[N+](=O)[O-])nnc1-c1ccccc1[O-] ZINC000408603746 527346918 /nfs/dbraw/zinc/34/69/18/527346918.db2.gz HBQGIAGLADCUEK-UHFFFAOYSA-N -1 3 382.401 3.709 40 30 GHEBHM CCOc1cc(/C=N/NCc2ccccc2OC)cc(Br)c1[O-] ZINC000020761570 570281422 /nfs/dbraw/zinc/28/14/22/570281422.db2.gz FXBXVIGKALPVCJ-VXLYETTFSA-N -1 3 379.254 3.686 40 30 GHEBHM [O-]c1ccc(Br)cc1C=NN1C(=S)N=NC1C1CCCCC1 ZINC000253616985 871899447 /nfs/dbraw/zinc/89/94/47/871899447.db2.gz MIZWXMCMOPAWGQ-UHFFFAOYSA-N -1 3 381.299 3.965 40 30 GHEBHM CCn1c2ccccc2nc1NN=Cc1cc(Br)c([O-])c(OC)c1 ZINC000408692057 231095726 /nfs/dbraw/zinc/09/57/26/231095726.db2.gz CKMJKQRSLCWGPB-VXLYETTFSA-N -1 3 389.253 3.979 40 30 GHEBHM CN(C)c1ccc(C=Nn2c(=O)c3ccccc3nc2-c2ccccc2)c([O-])c1 ZINC000409401916 529779281 /nfs/dbraw/zinc/77/92/81/529779281.db2.gz CLODIIDOPABCNP-UHFFFAOYSA-N -1 3 384.439 3.717 40 30 GHEBHM Cc1ccc(SCc2cc(=O)[n-]c(NC(=N)Nc3ccc(F)cc3)n2)cc1 ZINC000020503056 525662668 /nfs/dbraw/zinc/66/26/68/525662668.db2.gz MCCKYGGPJDBUOJ-UHFFFAOYSA-N -1 3 383.452 3.568 40 30 GHEBHM [O-]c1ccc(/C=N/c2nnc(C(F)(F)C(F)(F)C(F)(F)F)s2)c(O)c1 ZINC000005568247 570446735 /nfs/dbraw/zinc/44/67/35/570446735.db2.gz BEQQMCCKTPLWCW-LRNAUUFOSA-N -1 3 389.252 3.989 40 30 GHEBHM [O-]c1cc(O)ccc1/C=N/c1nnc(C(F)(F)C(F)(F)C(F)(F)F)s1 ZINC000005568247 570446738 /nfs/dbraw/zinc/44/67/38/570446738.db2.gz BEQQMCCKTPLWCW-LRNAUUFOSA-N -1 3 389.252 3.989 40 30 GHEBHM COc1cc(Cl)cc(C=Nc2ccc(NC(=S)NC(C)=O)cc2)c1[O-] ZINC000006238374 570473118 /nfs/dbraw/zinc/47/31/18/570473118.db2.gz GAGLNIRHSBDRKR-DJKKODMXSA-N -1 3 377.853 3.638 40 30 GHEBHM CCOc1cc(/C=N/[O-])cc(Br)c1OCC(=O)Nc1ccccc1 ZINC000013747511 570863883 /nfs/dbraw/zinc/86/38/83/570863883.db2.gz MCQZECZKGJUOCZ-VXLYETTFSA-N -1 3 393.237 3.673 40 30 GHEBHM [O-]c1csc(NN=Cc2cccc(OCc3cccc4ccccc43)c2)n1 ZINC000006345307 856599339 /nfs/dbraw/zinc/59/93/39/856599339.db2.gz VJWZGBJCALZKMY-WSDLNYQXSA-N -1 3 375.453 3.972 40 30 GHEBHM CCOc1cc(C=NNc2nc3ccccc3n2C)cc(Br)c1[O-] ZINC000007343340 919100389 /nfs/dbraw/zinc/10/03/89/919100389.db2.gz BXANARZPPJSTJR-VXLYETTFSA-N -1 3 389.253 3.886 40 30 GHEBHM NC1=NN(c2ccccc2)C(=O)C1=N[N-]c1c(Cl)cc(Cl)cc1Cl ZINC000102995871 527137144 /nfs/dbraw/zinc/13/71/44/527137144.db2.gz YHTSLBREMXLAKZ-BKUYFWCQSA-N -1 3 382.638 3.734 40 30 GHEBHM Cc1c(C#N)c([N-]C(=O)c2cccc([N+](=O)[O-])c2)sc1C(=O)N1CCCCC1 ZINC000000871968 570502536 /nfs/dbraw/zinc/50/25/36/570502536.db2.gz PJDWXAUUCPVQQE-UHFFFAOYSA-N -1 3 398.444 3.715 40 30 GHEBHM O=C1N/C(=N\c2ccccc2)S/C1=C/c1cc(Br)c([O-])cc1O ZINC000016451063 570925462 /nfs/dbraw/zinc/92/54/62/570925462.db2.gz PLTULIVAIKXFGM-VGOFMYFVSA-N -1 3 391.246 3.752 40 30 GHEBHM O=S(=O)(c1ccc(/N=C/c2ccccc2[O-])cc1)N1CCc2ccccc2C1 ZINC000408730883 231107475 /nfs/dbraw/zinc/10/74/75/231107475.db2.gz VHFPITWURUJUDI-HZHRSRAPSA-N -1 3 392.480 3.890 40 30 GHEBHM COC(=O)c1ccc(NC(=S)N/N=C/c2ccc3ccccc3c2[O-])cc1 ZINC000001086033 212215270 /nfs/dbraw/zinc/21/52/70/212215270.db2.gz ZDTUGMWHILFMDB-CIAFOILYSA-N -1 3 379.441 3.653 40 30 GHEBHM CCOc1ccc(C=[NH+][N-]c2nnc(SCc3nc4ccccc4[nH]3)[n-]2)cc1 ZINC000009695134 570560816 /nfs/dbraw/zinc/56/08/16/570560816.db2.gz PCDTVHJPTWRDOC-RGVLZGJSSA-N -1 3 393.476 3.818 40 30 GHEBHM CCOc1ccc(C=NNc2nnc(SCc3nc4ccccc4[nH]3)[n-]2)cc1 ZINC000009695134 570560817 /nfs/dbraw/zinc/56/08/17/570560817.db2.gz PCDTVHJPTWRDOC-RGVLZGJSSA-N -1 3 393.476 3.818 40 30 GHEBHM