smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNc1cccc(Cl)c1 ZINC000408536860 231054153 /nfs/dbraw/zinc/05/41/53/231054153.db2.gz SULSXYLZZQYNNE-CQSZACIVSA-N -1 0 376.199 3.595 40 30 GHEBRM Cc1ccc(N2C(=O)[N-]C(=O)C(=CNc3ccccc3C(F)(F)F)C2=O)cc1 ZINC000408537488 231054961 /nfs/dbraw/zinc/05/49/61/231054961.db2.gz VRPDZLATYHVAFH-CYBMUJFWSA-N -1 0 389.333 3.615 40 30 GHEBRM Cc1ccc(N2C(=O)C(=CNc3ccc(C)c(Cl)c3)C(=O)[N-]C2=S)cc1 ZINC000408765703 231113138 /nfs/dbraw/zinc/11/31/38/231113138.db2.gz XGTPTVYGWHTPBX-UNUHRMFVSA-N -1 0 385.876 3.723 40 30 GHEBRM Cc1ccc(N=C2NC(=O)/C(=C\c3cn(CC(=O)[O-])c4ccccc34)S2)cc1 ZINC000408967187 231138024 /nfs/dbraw/zinc/13/80/24/231138024.db2.gz TXMWISMNLVXQSB-VCHYOVAHSA-N -1 0 391.452 3.926 40 30 GHEBRM N#Cc1c(=O)n(-c2ccccc2)nc(C(=O)[O-])c1/C=C\c1ccccc1Cl ZINC000409195895 231178478 /nfs/dbraw/zinc/17/84/78/231178478.db2.gz RXRLUJQSQPDXJC-KHPPLWFESA-N -1 0 377.787 3.626 40 30 GHEBRM O=C([O-])c1ccccc1-c1ccc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])o1 ZINC000409215099 231182524 /nfs/dbraw/zinc/18/25/24/231182524.db2.gz ZSNIPNRNKLNIHT-GRSHGNNSSA-N -1 0 396.315 3.907 40 30 GHEBRM O=c1c(N=Nc2ccccc2)c(-c2ccccc2)[n-]n1-c1ccc([N+](=O)[O-])cc1 ZINC000004714119 205752752 /nfs/dbraw/zinc/75/27/52/205752752.db2.gz DMEKDUXCVCATBB-ATJXCDBQSA-N -1 0 385.383 3.814 40 30 GHEBRM COC(=O)c1cccc(/N=C/c2cc(Br)cc([N+](=O)[O-])c2[O-])c1C ZINC000409083514 534252792 /nfs/dbraw/zinc/25/27/92/534252792.db2.gz BFOOVEQEODGOLQ-QGMBQPNBSA-N -1 0 393.193 3.909 40 30 GHEBRM Cc1cccc(NC=C2C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)c1C ZINC000408740332 534579017 /nfs/dbraw/zinc/57/90/17/534579017.db2.gz FPARMHFWTYAFHX-LKKXKRCMSA-N -1 0 385.876 3.723 40 30 GHEBRM COc1ccc(C=Nn2c(=S)[n-]nc2CCn2c(C)nc3ccccc32)cc1 ZINC000013409784 523460695 /nfs/dbraw/zinc/46/06/95/523460695.db2.gz LAIUXVAETAAFNZ-BKUYFWCQSA-N -1 0 392.488 3.732 40 30 GHEBRM CCN1C2=C(C(=O)CCC2)C(c2cccc(OCC(=O)[O-])c2)C2=C1CCCC2=O ZINC000409070176 528956330 /nfs/dbraw/zinc/95/63/30/528956330.db2.gz DTAANMPQWBPTPO-UHFFFAOYSA-N -1 0 395.455 3.583 40 30 GHEBRM CCOc1ccccc1NC(=O)C(C#N)=C1C(=O)c2ccccc2C([O-])=C1Cl ZINC000001617388 570266054 /nfs/dbraw/zinc/26/60/54/570266054.db2.gz WKZKDGZXUGVVHY-CQSZACIVSA-N -1 0 394.814 3.736 40 30 GHEBRM Cc1ccc(N2C(=O)C(=CNc3cccc(Cl)c3C)C(=O)[N-]C2=S)cc1 ZINC000408760123 570469634 /nfs/dbraw/zinc/46/96/34/570469634.db2.gz RZEMGBZNRQGSQD-LKEIMFIWSA-N -1 0 385.876 3.723 40 30 GHEBRM COC(=O)c1ccc(Cl)c(/N=C/c2ccc(O[C@@H](C)C(=O)[O-])c(OC)c2)c1 ZINC000409012433 570694264 /nfs/dbraw/zinc/69/42/64/570694264.db2.gz KALGVFCBXCFYKB-JYQBEENSSA-N -1 0 391.807 3.738 40 30 GHEBRM COc1cc(C=C2SC(=N)C(c3nccs3)=C2[O-])cc(OC)c1OC ZINC000137583355 856625267 /nfs/dbraw/zinc/62/52/67/856625267.db2.gz GQKLAQOLSYSTDR-ZJNNUKBWSA-N -1 0 376.459 3.587 40 30 GHEBRM O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccc(Cl)cc1 ZINC000408534045 231052910 /nfs/dbraw/zinc/05/29/10/231052910.db2.gz KXNXCRIBVVCMTL-AWEZNQCLSA-N -1 0 376.199 3.595 40 30 GHEBRM Cc1cccc(N2C(=O)[N-]C(=O)C(=CNc3cccc(C(F)(F)F)c3)C2=O)c1 ZINC000408537081 231054624 /nfs/dbraw/zinc/05/46/24/231054624.db2.gz UMCQBZVSIGGTKP-OAHLLOKOSA-N -1 0 389.333 3.615 40 30 GHEBRM O=C1[N-]C(=S)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccccc1Cl ZINC000408740927 231109735 /nfs/dbraw/zinc/10/97/35/231109735.db2.gz JEGHFOWAMCUOHQ-AHURVMIPSA-N -1 0 392.267 3.760 40 30 GHEBRM COc1cccc(/C=N/c2ccc(Cl)c([N+](=O)[O-])c2)c1O[C@@H](C)C(=O)[O-] ZINC000409242505 533390257 /nfs/dbraw/zinc/39/02/57/533390257.db2.gz OBPNPTFBPYUIPK-XPAGJJBOSA-N -1 0 378.768 3.859 40 30 GHEBRM Cc1ccccc1N1C(=O)[N-]C(=O)C(=CNc2ccccc2C(F)(F)F)C1=O ZINC000408536436 534821739 /nfs/dbraw/zinc/82/17/39/534821739.db2.gz RIZMKZOJHXZUCQ-GFCCVEGCSA-N -1 0 389.333 3.615 40 30 GHEBRM C/N=C1/S/C(=C\c2ccc(-c3ccc(Cl)c(C(=O)[O-])c3)o2)C(=O)N1C ZINC000408930209 526416921 /nfs/dbraw/zinc/41/69/21/526416921.db2.gz UCLKWGVMSBOHKW-ZOBMXMCISA-N -1 0 376.821 3.830 40 30 GHEBRM O=C(Nc1cc2c(cc1Cl)-c1ccc([N+](=O)[O-])cc1/C2=N\[O-])C(F)(F)F ZINC000100608724 570273477 /nfs/dbraw/zinc/27/34/77/570273477.db2.gz AMEQBBSTQFLCDZ-FYJGNVAPSA-N -1 0 385.685 3.956 40 30 GHEBRM CCc1nnc(C2=C([O-])C(=Cc3cc(Cl)c(O)c(OC)c3)SC2=N)s1 ZINC000139225356 856625206 /nfs/dbraw/zinc/62/52/06/856625206.db2.gz IHAXMJYUAXJQKG-CBFBWWQMSA-N -1 0 395.893 3.886 40 30 GHEBRM O=[N+]([O-])c1ccc(/C=N/c2ccc(S(=O)(=O)[N-]c3cccnc3)cc2)cc1 ZINC000020060638 230902776 /nfs/dbraw/zinc/90/27/76/230902776.db2.gz DRJCCTGRUHOMKJ-UDWIEESQSA-N -1 0 382.401 3.541 40 30 GHEBRM Cc1cc([N+](=O)[O-])ccc1/N=C/c1ccc([O-])c(I)c1 ZINC000408904212 231127601 /nfs/dbraw/zinc/12/76/01/231127601.db2.gz GNHDQQBWYKFTEO-LZYBPNLTSA-N -1 0 382.157 3.964 40 30 GHEBRM O=C([O-])c1ccc(COc2ccc(CN=Nc3ccc([N+](=O)[O-])cn3)cc2)cc1 ZINC000408749896 231110669 /nfs/dbraw/zinc/11/06/69/231110669.db2.gz JVXNJZNRTNHTEF-JJFYIABZSA-N -1 0 392.371 3.713 40 30 GHEBRM Cc1cc2c(cc1/C=C1/S/C(=N\c3ccc(C(=O)[O-])cc3)N(C)C1=O)OCO2 ZINC000409056503 231152486 /nfs/dbraw/zinc/15/24/86/231152486.db2.gz RNMWGVYUZUGWSJ-SUZTUZHYSA-N -1 0 396.424 3.656 40 30 GHEBRM Cc1ccc(-n2nc(C(=O)[O-])c(/C=C/c3cccs3)c(C#N)c2=O)cc1C ZINC000409206573 231180636 /nfs/dbraw/zinc/18/06/36/231180636.db2.gz XEUWNSMJCBDXBI-BQYQJAHWSA-N -1 0 377.425 3.651 40 30 GHEBRM CCc1ccc(NC=C2C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000408743676 529589142 /nfs/dbraw/zinc/58/91/42/529589142.db2.gz WYRVOCHTMIIORO-XYHOIZSOSA-N -1 0 385.876 3.669 40 30 GHEBRM O=C1C(=O)N(c2ccccc2)[C@H](c2ccc([N+](=O)[O-])cc2)C1=C([O-])c1ccco1 ZINC000004606967 204056717 /nfs/dbraw/zinc/05/67/17/204056717.db2.gz STQJJBNIZAJSGG-GOSISDBHSA-N -1 0 390.351 3.971 40 30 GHEBRM COC(=O)c1cccc(/N=C\c2cc([N+](=O)[O-])cc(Br)c2[O-])c1 ZINC000409093885 534252775 /nfs/dbraw/zinc/25/27/75/534252775.db2.gz BKDIJEFZTPSFGN-IUXPMGMMSA-N -1 0 379.166 3.600 40 30 GHEBRM COc1ccc(N=Nc2c(C)[n-]n(-c3cccc(C(F)(F)F)c3)c2=O)cc1 ZINC000102949681 524380769 /nfs/dbraw/zinc/38/07/69/524380769.db2.gz DRRKLVUJANCNAJ-KQWNVCNZSA-N -1 0 376.338 3.905 40 30 GHEBRM C=CCNC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc2cc(OC)ccc2c1 ZINC000225258530 526662435 /nfs/dbraw/zinc/66/24/35/526662435.db2.gz HZUODQZDYMSOBT-UHFFFAOYSA-N -1 0 396.468 3.565 40 30 GHEBRM C=CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)ccc3C)C2=O)cc1 ZINC000408803282 526833855 /nfs/dbraw/zinc/83/38/55/526833855.db2.gz NFCPPPYIUQLUOW-QGOAFFKASA-N -1 0 376.412 3.535 40 30 GHEBRM Cc1ccc(N2C(=O)C(=CNc3cc(Cl)ccc3C)C(=O)[N-]C2=S)cc1 ZINC000408760603 570470366 /nfs/dbraw/zinc/47/03/66/570470366.db2.gz BNBOEIUKHNGHDH-UNUHRMFVSA-N -1 0 385.876 3.723 40 30 GHEBRM CCc1nnc(C2=C([O-])C(=Cc3cc(OC)ccc3OC)SC2=N)s1 ZINC000136658632 570497243 /nfs/dbraw/zinc/49/72/43/570497243.db2.gz WDJLCCIWOLHHIW-FOCIWHPXSA-N -1 0 375.475 3.536 40 30 GHEBRM C#CCOc1c(Cl)cc(/C=C(\Sc2nnc(CC)o2)C(=O)[O-])cc1OC ZINC000214864149 856638130 /nfs/dbraw/zinc/63/81/30/856638130.db2.gz GIJKELMESIBXRL-LCYFTJDESA-N -1 0 394.836 3.524 40 30 GHEBRM Cc1ccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(Cl)cc3Cl)C2=O)cc1 ZINC000408537316 231054849 /nfs/dbraw/zinc/05/48/49/231054849.db2.gz VERRTUFKLWUXLJ-ZDUSSCGKSA-N -1 0 390.226 3.903 40 30 GHEBRM Cc1c(/N=C/c2ccc(O)c(I)c2)cccc1C(=O)[O-] ZINC000408905441 231128093 /nfs/dbraw/zinc/12/80/93/231128093.db2.gz YOGKHYAUEBKDOR-CAOOACKPSA-N -1 0 381.169 3.754 40 30 GHEBRM O=C([O-])COc1ccc(Br)cc1/C=N/c1ccc([N+](=O)[O-])cc1 ZINC000409046158 231150586 /nfs/dbraw/zinc/15/05/86/231150586.db2.gz JDKUFBUIBGOUON-CAOOACKPSA-N -1 0 379.166 3.571 40 30 GHEBRM COC(=O)c1ccc(C)c(/N=C/c2cc(Br)cc([N+](=O)[O-])c2[O-])c1 ZINC000409098598 534050318 /nfs/dbraw/zinc/05/03/18/534050318.db2.gz QTRQZDNVSWEVTL-QGMBQPNBSA-N -1 0 393.193 3.909 40 30 GHEBRM CCOc1cc(/C=N/NCc2c(Cl)cccc2Cl)ccc1OCC(=O)[O-] ZINC000009197313 520639803 /nfs/dbraw/zinc/63/98/03/520639803.db2.gz OQIGZALUSYQWIX-ZVBGSRNCSA-N -1 0 397.258 3.979 40 30 GHEBRM CCN(CC)c1ccc(C=[NH+][N-]c2nnc3c4ccccc4nc-3[n-]2)c(OC)c1 ZINC000006417987 520882270 /nfs/dbraw/zinc/88/22/70/520882270.db2.gz TYTOMPHYVFSIHQ-LPYMAVHISA-N -1 0 389.463 3.807 40 30 GHEBRM C=CCc1cc(C=NNc2ccc3ccccc3n2)cc(OC)c1OCC(=O)[O-] ZINC000059249838 570652584 /nfs/dbraw/zinc/65/25/84/570652584.db2.gz QPRVFRQPLITPCL-YDZHTSKRSA-N -1 0 391.427 3.881 40 30 GHEBRM Cc1cccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4ccc(C#N)cc4)o3)C2=O)c1 ZINC000409022349 231147578 /nfs/dbraw/zinc/14/75/78/231147578.db2.gz LAKWMJRIXVGXJP-XDHOZWIPSA-N -1 0 397.390 3.793 40 30 GHEBRM C/C(=N/NC(=S)Nc1ccc(C(=O)[O-])cc1C)c1ccc2ccccc2n1 ZINC000006484533 204180428 /nfs/dbraw/zinc/18/04/28/204180428.db2.gz RPCVVXSECUNNOE-QRVIBDJDSA-N -1 0 378.457 3.952 40 30 GHEBRM COc1ccc(/N=C/c2cc([N+](=O)[O-])cc(OC)c2[O-])cc1Br ZINC000006736682 204197704 /nfs/dbraw/zinc/19/77/04/204197704.db2.gz CJYIEVIBEWAQDB-CAOOACKPSA-N -1 0 381.182 3.831 40 30 GHEBRM COc1cc(/C=N/[O-])cc(Cl)c1OS(=O)(=O)c1ccc(Cl)cc1 ZINC000409071334 533483162 /nfs/dbraw/zinc/48/31/62/533483162.db2.gz JILJLECFEQPVMN-CAOOACKPSA-N -1 0 376.217 3.578 40 30 GHEBRM C[C@@H](Oc1ccc(/C=N\c2cccc(I)c2)cc1)C(=O)[O-] ZINC000408852667 533918441 /nfs/dbraw/zinc/91/84/41/533918441.db2.gz MMIYWBCQSRYXAL-IPHDDYSGSA-N -1 0 395.196 3.894 40 30 GHEBRM CCc1ccccc1/N=C1\S/C(=C/c2ccc(OCC(=O)[O-])cc2)C(=O)N1C ZINC000101957118 521805311 /nfs/dbraw/zinc/80/53/11/521805311.db2.gz IFPNHEKBMUGBPB-WBCKRXDOSA-N -1 0 396.468 3.946 40 30 GHEBRM CCN1C2=C(C(=O)CCC2)C(c2ccc(OCC(=O)[O-])cc2)C2=C1CCCC2=O ZINC000409068523 528956533 /nfs/dbraw/zinc/95/65/33/528956533.db2.gz SXSNPYQSXKDRRZ-UHFFFAOYSA-N -1 0 395.455 3.583 40 30 GHEBRM CC(=NNc1ccc(Br)cc1)/C(=N/[O-])C(=O)Nc1ccccc1 ZINC000226233927 570642117 /nfs/dbraw/zinc/64/21/17/570642117.db2.gz JUIXFITUPKYWDK-JUYTWUFESA-N -1 0 375.226 3.706 40 30 GHEBRM C=CCOc1ccccc1/C=C1\SC(=S)N([C@H](CCC)C(=O)[O-])C1=O ZINC000005373752 571043481 /nfs/dbraw/zinc/04/34/81/571043481.db2.gz NFSZRSHHXQDTKQ-LKKYZFDUSA-N -1 0 377.487 3.706 40 30 GHEBRM O=C(Nc1cccc(/N=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2[O-])c1)c1ccco1 ZINC000003044524 862142836 /nfs/dbraw/zinc/14/28/36/862142836.db2.gz WJSCAPHDNZUHDQ-VXLYETTFSA-N -1 0 396.315 3.805 40 30 GHEBRM CCN1C(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)S/C1=N\c1ccc(C(=O)[O-])cc1 ZINC000210531258 856638743 /nfs/dbraw/zinc/63/87/43/856638743.db2.gz RNXVCBSBNORQJP-DOXJHMMXSA-N -1 0 397.412 3.917 40 30 GHEBRM Cc1c(/N=C2\S/C(=C\c3ccc(C#N)cc3)C(=O)N2C)cccc1C(=O)[O-] ZINC000408932175 231133076 /nfs/dbraw/zinc/13/30/76/231133076.db2.gz BLIBQSLNABAZEI-UHCDTHPYSA-N -1 0 377.425 3.799 40 30 GHEBRM COc1ccc(CN/N=C/c2ccc(-c3cccc(C(=O)[O-])c3)o2)cc1OC ZINC000020195878 570246917 /nfs/dbraw/zinc/24/69/17/570246917.db2.gz LFHJOYWJTFTLRX-YDZHTSKRSA-N -1 0 380.400 3.786 40 30 GHEBRM Cc1cccc(C)c1NC(=O)C(C#N)=C1C(=O)c2ccccc2C([O-])=C1Cl ZINC000001624013 570266064 /nfs/dbraw/zinc/26/60/64/570266064.db2.gz GMGMKZMQQOCXPX-OAHLLOKOSA-N -1 0 378.815 3.954 40 30 GHEBRM Cc1cc(C)cc(C/N=C2\NC(=O)/C(=C/c3ccc([O-])c([N+](=O)[O-])c3)S2)c1 ZINC000083316659 570629053 /nfs/dbraw/zinc/62/90/53/570629053.db2.gz PELAVSYACQASNO-MFOYZWKCSA-N -1 0 383.429 3.677 40 30 GHEBRM O=[N+]([O-])c1ccccc1/C=N/c1ccc(S(=O)(=O)[N-]c2cccnc2)cc1 ZINC000020060636 570940280 /nfs/dbraw/zinc/94/02/80/570940280.db2.gz IPNNXYUZLKBAHR-UDWIEESQSA-N -1 0 382.401 3.541 40 30 GHEBRM CC(=O)[N-]S(=O)(=O)c1ccc(-c2ccc(C=NNc3cccc(C)c3)o2)cc1 ZINC000254397807 872265638 /nfs/dbraw/zinc/26/56/38/872265638.db2.gz ITSMDGKHHPAPFT-UHFFFAOYSA-N -1 0 397.456 3.526 40 30 GHEBRM Cc1ccc(N2C(=O)[N-]C(=O)C(=CNc3ccccc3C(F)(F)F)C2=O)cc1 ZINC000408537489 231055416 /nfs/dbraw/zinc/05/54/16/231055416.db2.gz VRPDZLATYHVAFH-ZDUSSCGKSA-N -1 0 389.333 3.615 40 30 GHEBRM Cc1ccc(N2C(=O)[N-]C(=O)C(=CNc3cccc(C(F)(F)F)c3)C2=O)cc1 ZINC000408535715 231053633 /nfs/dbraw/zinc/05/36/33/231053633.db2.gz ONDYVVDHYHZWMF-OAHLLOKOSA-N -1 0 389.333 3.615 40 30 GHEBRM O=C1[N-]C(=O)N(c2ccccc2F)C(=O)C1=CNc1cc(Cl)cc(Cl)c1 ZINC000408535703 231054453 /nfs/dbraw/zinc/05/44/53/231054453.db2.gz OMRVFQCPTWOEMT-GFCCVEGCSA-N -1 0 394.189 3.734 40 30 GHEBRM Cc1cccc(N2C(=O)[N-]C(=O)C(=CNc3ccccc3C(F)(F)F)C2=O)c1 ZINC000408538012 231055098 /nfs/dbraw/zinc/05/50/98/231055098.db2.gz YLXAQKYLSOQVPM-ZDUSSCGKSA-N -1 0 389.333 3.615 40 30 GHEBRM Cc1ccc(NC=C2C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)cc1C ZINC000408741434 231110703 /nfs/dbraw/zinc/11/07/03/231110703.db2.gz LYIGOODZXUCPSB-PPAWOMOGSA-N -1 0 385.876 3.723 40 30 GHEBRM N#CCSc1nc2ccc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)[O-])cc2s1 ZINC000408750682 231111849 /nfs/dbraw/zinc/11/18/49/231111849.db2.gz QFYPOLKPEGJMKF-RYUDHWBXSA-N -1 0 375.475 3.741 40 30 GHEBRM Cc1ccc(-n2nc(C(=O)[O-])c(/C=C/c3ccccc3)c(C#N)c2=O)cc1Cl ZINC000409205660 231180228 /nfs/dbraw/zinc/18/02/28/231180228.db2.gz JEIZDLROQRXXQN-CSKARUKUSA-N -1 0 391.814 3.935 40 30 GHEBRM COc1cc(/C=C2/S/C(=N\c3cccc(C(=O)[O-])c3)N(C)C2=O)ccc1C ZINC000409060369 533471250 /nfs/dbraw/zinc/47/12/50/533471250.db2.gz RDTKEZCYKLWAGU-CZZIWQEQSA-N -1 0 382.441 3.936 40 30 GHEBRM COC(=O)c1cccc(/N=C\c2cc(Br)cc([N+](=O)[O-])c2[O-])c1 ZINC000409096741 534252915 /nfs/dbraw/zinc/25/29/15/534252915.db2.gz KLHPMDYGMWQGRK-IUXPMGMMSA-N -1 0 379.166 3.600 40 30 GHEBRM Cc1ccc(S(=O)(=O)N/N=C(C(=N/[O-])/c2ccccc2)\c2ccccc2)cc1 ZINC000104110530 525514741 /nfs/dbraw/zinc/51/47/41/525514741.db2.gz QESFTDWENQWUBL-DQPVQCHKSA-N -1 0 393.468 3.556 40 30 GHEBRM C/N=C1\S/C(=C\c2cn(Cc3ccc(C(=O)[O-])o3)c3ccccc23)C(=O)N1C ZINC000408540564 526416183 /nfs/dbraw/zinc/41/61/83/526416183.db2.gz ABNZQIRKBCIXIF-GUQFLQMXSA-N -1 0 395.440 3.513 40 30 GHEBRM C=CCOc1c(Cl)cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc1OCC ZINC000409409415 526821575 /nfs/dbraw/zinc/82/15/75/526821575.db2.gz VCWGCUUNEAYGRO-WJDWOHSUSA-N -1 0 398.846 3.765 40 30 GHEBRM C/C=C/C=C/[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@@H]2[C@]1(C)C(=O)C1=C([O-])[C@H]([C@@H](C)O)NC1=O ZINC000253390440 560039772 /nfs/dbraw/zinc/03/97/72/560039772.db2.gz AIFXMSDWXBFQTF-LIUPHGOHSA-N -1 0 399.531 3.624 40 30 biogenic,in-vitro GHEBRM CC(=NNc1ccc(Br)cc1)/C(=N\[O-])C(=O)Nc1ccccc1 ZINC000216875223 570307037 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O=C1[N-]C(=S)N(c2ccc(Cl)cc2)C(=O)C1=CNc1cccc(Cl)c1 ZINC000408741761 231110441 /nfs/dbraw/zinc/11/04/41/231110441.db2.gz NSAXYDUKTAXMDR-IEEVUCOHSA-N -1 0 392.267 3.760 40 30 GHEBRM C=CCOc1cccc(/C=C2/C(=O)[N-]C(=O)N(c3ccccc3Cl)C2=O)c1 ZINC000408940855 526896568 /nfs/dbraw/zinc/89/65/68/526896568.db2.gz VJBOXDPPAAVJDX-QINSGFPZSA-N -1 0 382.803 3.571 40 30 GHEBRM Cc1ccc(N2C(=O)C(=CNc3ccc(C(C)C)cc3)C(=O)[N-]C2=S)cc1 ZINC000408758003 570596244 /nfs/dbraw/zinc/59/62/44/570596244.db2.gz FNMJGPXNLDWUOC-WQFTWXBESA-N -1 0 379.485 3.885 40 30 GHEBRM CN1C(=O)/C(=C\c2cccc([N+](=O)[O-])c2)S/C1=N\c1ccc(C(=O)[O-])cc1 ZINC000409058739 530039833 /nfs/dbraw/zinc/03/98/33/530039833.db2.gz KVIAADCXWKVPCJ-PPVAIKJXSA-N -1 0 383.385 3.527 40 30 GHEBRM COc1ccc(C2C3=C(CCCC3=O)N(CCC(=O)[O-])C3=C2C(=O)CCC3)cc1 ZINC000409066902 533430783 /nfs/dbraw/zinc/43/07/83/533430783.db2.gz DBSLHJXBFLSPEC-UHFFFAOYSA-N -1 0 395.455 3.583 40 30 GHEBRM C=CCOc1cccc([N-]S(=O)(=O)c2cc(Br)ccc2OC)c1 ZINC000057124092 519058479 /nfs/dbraw/zinc/05/84/79/519058479.db2.gz WMSGMMPGQSTACS-UHFFFAOYSA-N -1 0 398.278 3.823 40 30 GHEBRM CCOC(=O)C(C(=O)C=Cc1ccc(OC)c(OCc2ccccc2)c1)=C(C)[O-] ZINC000100206758 521182696 /nfs/dbraw/zinc/18/26/96/521182696.db2.gz LWMLWOUYFFAIGS-RSNBEDGSSA-N -1 0 396.439 3.625 40 30 GHEBRM O=C1C(=O)N(c2nccs2)[C@@H](c2ccc(O)cc2)C1=C([O-])c1cccs1 ZINC000085409826 526833304 /nfs/dbraw/zinc/83/33/04/526833304.db2.gz QCDKLAZDBFWRGU-AWEZNQCLSA-N -1 0 384.438 3.693 40 30 GHEBRM C=CCOc1ccccc1/C=C1\C(=O)[N-]C(=O)N(c2cc(Cl)ccc2C)C1=O ZINC000408809505 526922323 /nfs/dbraw/zinc/92/23/23/526922323.db2.gz HHUWIOOYQXOYLX-LFIBNONCSA-N -1 0 396.830 3.880 40 30 GHEBRM CN1C(=O)/C(=C\c2cc(Cl)ccc2O)S/C1=N\c1cccc(C(=O)[O-])c1 ZINC000033293531 570644818 /nfs/dbraw/zinc/64/48/18/570644818.db2.gz VOQRUGXTUITLKO-HBVQVORYSA-N -1 0 388.832 3.978 40 30 GHEBRM O=C([O-])c1ccccc1N(Cc1ccccc1)C(=O)CO/N=C/c1ccccc1 ZINC000003170795 570954749 /nfs/dbraw/zinc/95/47/49/570954749.db2.gz ZJERHAURSIOVLG-BUVRLJJBSA-N -1 0 388.423 3.969 40 30 GHEBRM Cc1cccc(-n2nc(C(=O)[O-])c(/C=C\c3ccccc3Cl)c(C#N)c2=O)c1 ZINC000409194304 534568730 /nfs/dbraw/zinc/56/87/30/534568730.db2.gz JSOIXNUUMMVVOL-KTKRTIGZSA-N -1 0 391.814 3.935 40 30 GHEBRM C=CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3Cl)C2=O)cc1 ZINC000408802873 526833453 /nfs/dbraw/zinc/83/34/53/526833453.db2.gz IPLPYOXCYRCYBJ-NTCAYCPXSA-N -1 0 382.803 3.571 40 30 GHEBRM O=C([O-])[C@@H]1CC(=O)N(CCc2ccccc2)/C(=N\c2ccc(Cl)cc2)S1 ZINC000013552527 527657629 /nfs/dbraw/zinc/65/76/29/527657629.db2.gz PCYMBWIMOZWEHC-YGCDDZCOSA-N -1 0 388.876 3.989 40 30 GHEBRM CCOc1ccc(N=C2NC(=O)SC2=NNc2ccccc2C(=O)[O-])cc1 ZINC000002689064 570295226 /nfs/dbraw/zinc/29/52/26/570295226.db2.gz DAEWLLOPDKMKFJ-JWGURIENSA-N -1 0 384.417 3.900 40 30 GHEBRM COCc1cc(C)nc(N=NCc2ccc(-c3ccccc3C(=O)[O-])o2)c1C#N ZINC000033784238 570646527 /nfs/dbraw/zinc/64/65/27/570646527.db2.gz XYCQBFBQCKFOFY-KSEXSDGBSA-N -1 0 390.399 3.812 40 30 GHEBRM Cc1c(/N=C/c2cc(Br)c(N3CCOCC3)o2)cccc1C(=O)[O-] ZINC000059250371 570652944 /nfs/dbraw/zinc/65/29/44/570652944.db2.gz AMARNLGYIGFFIQ-VXLYETTFSA-N -1 0 393.237 3.636 40 30 GHEBRM C=CCSc1nnc([N-]S(=O)(=O)c2cc(Cl)ccc2Cl)s1 ZINC000222544914 570831052 /nfs/dbraw/zinc/83/10/52/570831052.db2.gz DSTZMTBMWMQKMK-UHFFFAOYSA-N -1 0 382.319 3.924 40 30 GHEBRM Cc1ccc(N2C(=O)C(=CNc3cccc4ccccc43)C(=O)[N-]C2=S)cc1 ZINC000016292815 570921497 /nfs/dbraw/zinc/92/14/97/570921497.db2.gz VSNJYYYCZCJXAQ-VLZFXTDASA-N -1 0 387.464 3.915 40 30 GHEBRM O=[N+]([O-])c1cccc(/C=N/c2ccc(S(=O)(=O)[N-]c3cccnc3)cc2)c1 ZINC000020060637 570940805 /nfs/dbraw/zinc/94/08/05/570940805.db2.gz MRCWEOYAPYJYSK-UDWIEESQSA-N -1 0 382.401 3.541 40 30 GHEBRM CCOC(=O)COc1ccc(C=C2SC(=N)C(c3nccs3)=C2[O-])cc1 ZINC000108097643 856619292 /nfs/dbraw/zinc/61/92/92/856619292.db2.gz ILPVMDWEAXYZLL-LIJALFLSSA-N -1 0 388.470 3.503 40 30 GHEBRM COCc1c(C#N)c(=O)[n-]c(/C=C/c2ccc(-c3ccc(F)cc3)o2)c1[N+](=O)[O-] ZINC000006160484 916509731 /nfs/dbraw/zinc/50/97/31/916509731.db2.gz MUGFHSBVXITYSR-SOFGYWHQSA-N -1 0 395.346 3.871 40 30 GHEBRM Cc1ccc(N2C(=O)[N-]C(=O)C(=CNc3cc(Cl)cc(Cl)c3)C2=O)cc1 ZINC000408536669 231053642 /nfs/dbraw/zinc/05/36/42/231053642.db2.gz SKTSXFUTUMSZTJ-OAHLLOKOSA-N -1 0 390.226 3.903 40 30 GHEBRM Cc1cccc2c3nnc([N-]N=C4C(=O)Nc5c4c(Cl)ccc5C)nc3[nH]c21 ZINC000005093632 204110838 /nfs/dbraw/zinc/11/08/38/204110838.db2.gz KMQGTCCMMXWYPB-UHFFFAOYSA-N -1 0 391.822 3.545 40 30 GHEBRM C=CCc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(CC)cc3)C2=O)ccc1OC ZINC000408987872 527227244 /nfs/dbraw/zinc/22/72/44/527227244.db2.gz PDAQUZVLTMJDPE-RGEXLXHISA-N -1 0 390.439 3.653 40 30 GHEBRM C=CCc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)c(Cl)c3)C2=O)ccc1O ZINC000408985248 527227902 /nfs/dbraw/zinc/22/79/02/527227902.db2.gz KCSAMIQKXBNDLJ-YBEGLDIGSA-N -1 0 396.830 3.749 40 30 GHEBRM C=CCc1cc(/C=N\c2cccc(C(=O)OCC)c2)cc(OC)c1OCC(=O)[O-] ZINC000408854351 527231250 /nfs/dbraw/zinc/23/12/50/527231250.db2.gz CZIVAXDUDVIDNY-QRVIBDJDSA-N -1 0 397.427 3.814 40 30 GHEBRM CCN1C(=O)/C(=C\c2cccc(OC)c2O)S/C1=N\c1ccc(C(=O)[O-])cc1 ZINC000409066985 528945379 /nfs/dbraw/zinc/94/53/79/528945379.db2.gz INXBBCZXFYKWEO-JVTDZOJGSA-N -1 0 398.440 3.723 40 30 GHEBRM N#Cc1c(SCC(=O)Nc2ccc(Cl)cc2)sc2c1[nH]c(=O)cc2[O-] ZINC000004945437 570646118 /nfs/dbraw/zinc/64/61/18/570646118.db2.gz DVVHFDLZYUCAFG-UHFFFAOYSA-N -1 0 391.861 3.551 40 30 GHEBRM CC(=O)[N-]S(=O)(=O)c1ccc(-c2ccc(C=NNc3cccc(C)c3)o2)cc1 ZINC000016349741 570922893 /nfs/dbraw/zinc/92/28/93/570922893.db2.gz ITSMDGKHHPAPFT-BKUYFWCQSA-N -1 0 397.456 3.526 40 30 GHEBRM C[C@@H](Oc1ccc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1)C(=O)[O-] ZINC000016907153 570934784 /nfs/dbraw/zinc/93/47/84/570934784.db2.gz YEVJAFHHJXAIIY-HPUUJOOBSA-N -1 0 386.404 3.569 40 30 GHEBRM C=CCOc1ccc(/C=C2\SC(=S)N([C@H](C(=O)[O-])[C@H](C)CC)C2=O)cc1 ZINC000005373782 571043312 /nfs/dbraw/zinc/04/33/12/571043312.db2.gz XLYAZCBAYVUAAM-NTVNDFENSA-N -1 0 391.514 3.952 40 30 GHEBRM N#CCSc1nc2ccc(NC(=O)[C@@H]3CCCC[C@H]3C(=O)[O-])cc2s1 ZINC000408750683 231112078 /nfs/dbraw/zinc/11/20/78/231112078.db2.gz QFYPOLKPEGJMKF-VXGBXAGGSA-N -1 0 375.475 3.741 40 30 GHEBRM COc1cc(/C=N/c2ccc(Cl)c([N+](=O)[O-])c2)ccc1O[C@H](C)C(=O)[O-] ZINC000409019131 231147809 /nfs/dbraw/zinc/14/78/09/231147809.db2.gz YEKHNNIIKOTKGZ-XTTRTJGBSA-N -1 0 378.768 3.859 40 30 GHEBRM O=C([O-])COc1ccc(/C=N/c2ccc([N+](=O)[O-])cc2)cc1Br ZINC000409044946 231150909 /nfs/dbraw/zinc/15/09/09/231150909.db2.gz DQZJWSCLCJOSMG-CAOOACKPSA-N -1 0 379.166 3.571 40 30 GHEBRM Cc1cc(/N=C\c2cccc([N+](=O)[O-])c2[O-])ccc1I ZINC000409101717 231160564 /nfs/dbraw/zinc/16/05/64/231160564.db2.gz XKDQRIRGLDCYAH-PXNMLYILSA-N -1 0 382.157 3.964 40 30 GHEBRM Cc1ccc(S(=O)(=O)N/N=C(C(=N\[O-])\c2ccccc2)/c2ccccc2)cc1 ZINC000104110535 525513193 /nfs/dbraw/zinc/51/31/93/525513193.db2.gz QESFTDWENQWUBL-KEEJTVGESA-N -1 0 393.468 3.556 40 30 GHEBRM C=CCOc1ccccc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(Cl)cc2)C1=O ZINC000408799904 526922527 /nfs/dbraw/zinc/92/25/27/526922527.db2.gz JFJGSJRCZLESBR-FOWTUZBSSA-N -1 0 382.803 3.571 40 30 GHEBRM O=C([O-])C[C@@H]1S/C(=N/N=C\c2ccccc2Cl)N(c2ccccc2)C1=O ZINC000100142636 527632228 /nfs/dbraw/zinc/63/22/28/527632228.db2.gz FNTAFZGMDPTEKN-DZNRBKGMSA-N -1 0 387.848 3.653 40 30 GHEBRM CCOc1ccc(N=C2NC(=O)/C(=C\c3cccc([N+](=O)[O-])c3[O-])S2)cc1 ZINC000408950933 528485009 /nfs/dbraw/zinc/48/50/09/528485009.db2.gz GWSAIZGLGVMSIA-XNTDXEJSSA-N -1 0 385.401 3.591 40 30 GHEBRM Cc1cc(C)cc(NC=C2C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)c1 ZINC000408742879 231110897 /nfs/dbraw/zinc/11/08/97/231110897.db2.gz TWLAMSPZZPDIQV-PPAWOMOGSA-N -1 0 385.876 3.723 40 30 GHEBRM COc1ccc(N=C2S/C(=C\c3ccc([O-])c([N+](=O)[O-])c3)C(=O)N2C)cc1 ZINC000408962372 534026032 /nfs/dbraw/zinc/02/60/32/534026032.db2.gz HVEKPGMNRSJJFK-MVSXMAMESA-N -1 0 385.401 3.543 40 30 GHEBRM Cc1ccccc1N1C(=O)[N-]C(=O)C(=CNc2cc(Cl)cc(Cl)c2)C1=O ZINC000408530869 534820924 /nfs/dbraw/zinc/82/09/24/534820924.db2.gz FYIDGAOXZNXEFY-CQSZACIVSA-N -1 0 390.226 3.903 40 30 GHEBRM Cc1ccc(N2C(=O)C(=CNc3cc(Cl)ccc3C)C(=O)[N-]C2=S)cc1 ZINC000408760602 570470212 /nfs/dbraw/zinc/47/02/12/570470212.db2.gz BNBOEIUKHNGHDH-IZBZYRJBSA-N -1 0 385.876 3.723 40 30 GHEBRM COC(=O)c1cc(/N=C/c2ccc(OCC(=O)[O-])c(Cl)c2)ccc1Cl ZINC000059679775 570661398 /nfs/dbraw/zinc/66/13/98/570661398.db2.gz UAXSMAKYCFDBFO-DNTJNYDQSA-N -1 0 382.199 3.994 40 30 GHEBRM C=CCOc1cccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)cc3C)C2=O)c1 ZINC000408935107 570686945 /nfs/dbraw/zinc/68/69/45/570686945.db2.gz GTBJEKDFQGKGBS-AQTBWJFISA-N -1 0 376.412 3.535 40 30 GHEBRM C=CCOc1cccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)c1 ZINC000408937052 570687374 /nfs/dbraw/zinc/68/73/74/570687374.db2.gz MFOOOHACROWSJF-UYRXBGFRSA-N -1 0 376.412 3.535 40 30 GHEBRM CCc1nnc(C2=C([O-])C(=Cc3cc4c(cc3Cl)OCO4)SC2=N)s1 ZINC000006024753 856597927 /nfs/dbraw/zinc/59/79/27/856597927.db2.gz HIOIAWSGTHCAOW-AZWDPMEJSA-N -1 0 393.877 3.900 40 30 GHEBRM COc1cc(/C=N/c2ccc(Cl)c([N+](=O)[O-])c2)ccc1O[C@@H](C)C(=O)[O-] ZINC000409019122 231148130 /nfs/dbraw/zinc/14/81/30/231148130.db2.gz YEKHNNIIKOTKGZ-XPAGJJBOSA-N -1 0 378.768 3.859 40 30 GHEBRM O=C(COc1ccc(/C=N/O)cc1Br)Nc1ccc(Cl)cc1 ZINC000409223427 231183823 /nfs/dbraw/zinc/18/38/23/231183823.db2.gz HQHDXALFVUVNNP-QGMBQPNBSA-N -1 0 383.629 3.928 40 30 GHEBRM O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1cc([N+](=O)[O-])ccc1[O-] ZINC000409299582 231189369 /nfs/dbraw/zinc/18/93/69/231189369.db2.gz UHKSRDWFQSOSJA-UHFFFAOYSA-N -1 0 392.415 3.940 40 30 GHEBRM CCOc1ccccc1/N=C1\NC(=O)/C(=C\c2cc([N+](=O)[O-])ccc2[O-])S1 ZINC000012032394 204369137 /nfs/dbraw/zinc/36/91/37/204369137.db2.gz YQMXCZHCKSSXEK-MHWRWJLKSA-N -1 0 385.401 3.591 40 30 GHEBRM Cc1cc(C(=O)[O-])ccc1-c1ccc(/C=N/NC(=S)NCc2ccccc2)o1 ZINC000000980693 524191636 /nfs/dbraw/zinc/19/16/36/524191636.db2.gz UIJUUDMSMYTRLR-YDZHTSKRSA-N -1 0 393.468 3.951 40 30 GHEBRM C/C=C/C=C/[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@@H]2[C@]1(C)C(=O)C1=C([O-])[C@@H]([C@H](C)O)NC1=O ZINC000253390428 560039762 /nfs/dbraw/zinc/03/97/62/560039762.db2.gz AIFXMSDWXBFQTF-GOJQKSAOSA-N -1 0 399.531 3.624 40 30 biogenic,in-vitro GHEBRM O=C(Nc1cc2c(cc1Cl)-c1ccc([N+](=O)[O-])cc1/C2=N/[O-])C(F)(F)F ZINC000022246399 570310495 /nfs/dbraw/zinc/31/04/95/570310495.db2.gz AMEQBBSTQFLCDZ-BKUYFWCQSA-N -1 0 385.685 3.956 40 30 GHEBRM N#C[C@@]1(C(=O)[O-])[C@@H](c2ccc(Cl)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218469470 570899915 /nfs/dbraw/zinc/89/99/15/570899915.db2.gz YOKFVECABJTTSG-YQQAZPJKSA-N -1 0 396.251 3.528 40 30 GHEBRM CCOc1cc(C=C2SC(=N)C(c3nnc(CC)s3)=C2[O-])ccc1O ZINC000006024755 856597366 /nfs/dbraw/zinc/59/73/66/856597366.db2.gz RTNQICFWOLIDQP-HFENLWAASA-N -1 0 375.475 3.623 40 30 GHEBRM O=C([O-])COc1ccc(Cl)cc1/C=C1\SC(=Nc2ccccc2)NC1=O ZINC000408532313 231052447 /nfs/dbraw/zinc/05/24/47/231052447.db2.gz UDGQXSPENVMPFS-DHDCSXOGSA-N -1 0 388.832 3.695 40 30 GHEBRM Cc1ccc(NC=C2C(=O)[N-]C(=O)N(c3cccc(C(F)(F)F)c3)C2=O)cc1 ZINC000408536183 231054289 /nfs/dbraw/zinc/05/42/89/231054289.db2.gz QDPPSHVUFAFYKL-OAHLLOKOSA-N -1 0 389.333 3.615 40 30 GHEBRM O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1cccc([N+](=O)[O-])c1[O-] ZINC000409407701 231202070 /nfs/dbraw/zinc/20/20/70/231202070.db2.gz VJQFWRMHPYKGDY-UHFFFAOYSA-N -1 0 386.367 3.560 40 30 GHEBRM COc1cccc(/C=N/c2ccc(Cl)c([N+](=O)[O-])c2)c1O[C@H](C)C(=O)[O-] ZINC000409242506 533389604 /nfs/dbraw/zinc/38/96/04/533389604.db2.gz OBPNPTFBPYUIPK-XTTRTJGBSA-N -1 0 378.768 3.859 40 30 GHEBRM Cc1ccccc1N1C(=O)[N-]C(=O)C(=CNc2ccc(Cl)cc2Cl)C1=O ZINC000408530358 534820646 /nfs/dbraw/zinc/82/06/46/534820646.db2.gz FDDYCSREWCJFDQ-LBPRGKRZSA-N -1 0 390.226 3.903 40 30 GHEBRM Cc1ccccc1N1C(=O)[N-]C(=O)C(=CNc2ccc(Cl)cc2Cl)C1=O ZINC000408530356 534821714 /nfs/dbraw/zinc/82/17/14/534821714.db2.gz FDDYCSREWCJFDQ-GFCCVEGCSA-N -1 0 390.226 3.903 40 30 GHEBRM Cc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)c(C)n1-c1ccc(C(=O)[O-])cc1C ZINC000033911209 526096474 /nfs/dbraw/zinc/09/64/74/526096474.db2.gz LXWHTPGXHIWASI-YVNNLAQVSA-N -1 0 393.403 3.850 40 30 GHEBRM O=C(c1ccccc1)c1ccc(Cl)cc1[N-]N=C(Br)[N+](=O)[O-] ZINC000020509239 526797897 /nfs/dbraw/zinc/79/78/97/526797897.db2.gz KRXMKBCOAJQDDL-NBVRZTHBSA-N -1 0 382.601 3.926 40 30 GHEBRM C=CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3C)C2=O)cc1Cl ZINC000408798907 526834161 /nfs/dbraw/zinc/83/41/61/526834161.db2.gz GJPDSICYGBDIOY-RVDMUPIBSA-N -1 0 396.830 3.880 40 30 GHEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)ccc1OCC ZINC000408781008 527227959 /nfs/dbraw/zinc/22/79/59/527227959.db2.gz PSGOAOCEYYYYDB-XMHGGMMESA-N -1 0 390.439 3.789 40 30 GHEBRM COc1ccc(CN/N=C/c2ccc(-c3ccc(C(=O)[O-])cc3)o2)cc1OC ZINC000020195880 570246924 /nfs/dbraw/zinc/24/69/24/570246924.db2.gz YMVGANCXMZORFQ-YDZHTSKRSA-N -1 0 380.400 3.786 40 30 GHEBRM CSc1cc(Cl)c(C)cc1S(=O)([O-])=NC(=O)NNc1ccc(C)cc1 ZINC000001857847 570269889 /nfs/dbraw/zinc/26/98/89/570269889.db2.gz FIJSMUZTCZXTBY-UHFFFAOYSA-N -1 0 399.925 3.898 40 30 GHEBRM N#Cc1c(SCC(=O)Nc2cccc(Cl)c2)sc2c1[nH]c(=O)cc2[O-] ZINC000004945436 570376952 /nfs/dbraw/zinc/37/69/52/570376952.db2.gz LJDJONHYBNAERM-UHFFFAOYSA-N -1 0 391.861 3.551 40 30 GHEBRM CCOc1cc(C=C2SC(=N)C(c3nccs3)=C2[O-])ccc1OCC#N ZINC000033701020 856607491 /nfs/dbraw/zinc/60/74/91/856607491.db2.gz FQPCKVUJXCNTHH-BTRKGYGASA-N -1 0 385.470 3.862 40 30 GHEBRM Cc1cc(C(=O)[O-])ccc1/N=C/c1ccc(O)c(I)c1 ZINC000408905337 231128652 /nfs/dbraw/zinc/12/86/52/231128652.db2.gz XLZIFJQXBMMCNV-CAOOACKPSA-N -1 0 381.169 3.754 40 30 GHEBRM C=CCOc1ccc(C=C2C(=O)[N-]C(=S)N(c3ccccc3)C2=O)cc1OC ZINC000033392074 519014504 /nfs/dbraw/zinc/01/45/04/519014504.db2.gz HNYJCDBDGNHXFS-VBKFSLOCSA-N -1 0 394.452 3.932 40 30 GHEBRM CCOC(=O)C(C(=O)C=Cc1ccc(OC)c(OCc2ccccc2)c1)=C(C)[O-] ZINC000100206753 520998700 /nfs/dbraw/zinc/99/87/00/520998700.db2.gz LWMLWOUYFFAIGS-YUAYGMJFSA-N -1 0 396.439 3.625 40 30 GHEBRM COCc1cc(C)nc(N=NCc2ccc(-c3ccc(C(=O)[O-])cc3)o2)c1C#N ZINC000005127554 522917645 /nfs/dbraw/zinc/91/76/45/522917645.db2.gz CXOLTILXKGIIKD-KSEXSDGBSA-N -1 0 390.399 3.812 40 30 GHEBRM CC(=O)Oc1ccc(/C=N/c2ccc(S(=O)(=O)[N-]c3cccnc3)cc2)cc1 ZINC000100072348 527118469 /nfs/dbraw/zinc/11/84/69/527118469.db2.gz QSKRZXWVPPSQHS-LPYMAVHISA-N -1 0 395.440 3.558 40 30 GHEBRM CCc1nnc(C2=C([O-])C(=Cc3cc4c(cc3Cl)OCO4)SC2=N)s1 ZINC000136102853 570495096 /nfs/dbraw/zinc/49/50/96/570495096.db2.gz HIOIAWSGTHCAOW-YYUXNYDTSA-N -1 0 393.877 3.900 40 30 GHEBRM Cc1cc(C)n(-c2cc(NN=Cc3cc(Cl)cc(Cl)c3[O-])ncn2)n1 ZINC000004713141 570636514 /nfs/dbraw/zinc/63/65/14/570636514.db2.gz ZQPPUFGSURFJGS-QPSGOUHRSA-N -1 0 377.235 3.738 40 30 GHEBRM O=[N+]([O-])c1ccc([O-])c(/C=N/c2ccc(N3CCOCC3)cc2C(F)(F)F)c1 ZINC000059475487 570657793 /nfs/dbraw/zinc/65/77/93/570657793.db2.gz IXEKOOUFCWFWTQ-SSDVNMTOSA-N -1 0 395.337 3.906 40 30 GHEBRM C=CCc1cc(/C=N/c2ccc(NC(C)=O)cc2)cc(OC)c1OCC(=O)[O-] ZINC000059678808 570660888 /nfs/dbraw/zinc/66/08/88/570660888.db2.gz DJOGZYYMCLXJEE-WSDLNYQXSA-N -1 0 382.416 3.596 40 30 GHEBRM CCOc1ccc(NC(=S)N/N=C/c2cc(Cl)cc([N+](=O)[O-])c2[O-])cc1 ZINC000003238297 570955708 /nfs/dbraw/zinc/95/57/08/570955708.db2.gz UXXUCFJSRWWNLD-GIJQJNRQSA-N -1 0 394.840 3.673 40 30 GHEBRM C[C@H]1CCc2sc(NC(=O)[C@@H]3CC(Cl)=CC[C@@H]3C(=O)[O-])c(C#N)c2C1 ZINC000004181106 208538181 /nfs/dbraw/zinc/53/81/81/208538181.db2.gz ALGGPDBMSJBQIC-XHVZSJERSA-N -1 0 378.881 3.917 40 30 GHEBRM Cc1c(/N=C2\S/C(=C\c3ccccc3[N+](=O)[O-])C(=O)N2C)cccc1C(=O)[O-] ZINC000408932385 533707549 /nfs/dbraw/zinc/70/75/49/533707549.db2.gz WNEOCBXXQQBUIB-SMFDUERQSA-N -1 0 397.412 3.835 40 30 GHEBRM C/C=C/C=C/[C@H]1C=C[C@H]2C[C@H](C)CC[C@@H]2[C@@]1(C)C(=O)C1=C([O-])[C@H]([C@@H](C)O)NC1=O ZINC000100066072 518516608 /nfs/dbraw/zinc/51/66/08/518516608.db2.gz AIFXMSDWXBFQTF-BSZXFOTRSA-N -1 0 399.531 3.624 40 30 biogenic,in-vitro GHEBRM COc1ccccc1[C@@H]1C(=C([O-])c2cccs2)C(=O)C(=O)N1c1nccs1 ZINC000085409829 524746475 /nfs/dbraw/zinc/74/64/75/524746475.db2.gz AMSROZUETDWOPI-OAHLLOKOSA-N -1 0 398.465 3.996 40 30 GHEBRM O=c1c(N=Nc2ccc3c(c2)OCCO3)c(-c2ccccc2)[n-]n1-c1ccccc1 ZINC000100437524 526948500 /nfs/dbraw/zinc/94/85/00/526948500.db2.gz SNVRCTZINQMERP-YYDJUVGSSA-N -1 0 398.422 3.677 40 30 GHEBRM O=C([O-])c1cccc(COc2ccc(CN=Nc3ccc([N+](=O)[O-])cn3)cc2)c1 ZINC000033850847 570529711 /nfs/dbraw/zinc/52/97/11/570529711.db2.gz FKDCKLIZULYDOY-JJFYIABZSA-N -1 0 392.371 3.713 40 30 GHEBRM O=C([O-])c1ccc(-c2ccc(CN=Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])o2)cc1 ZINC000059426247 570657058 /nfs/dbraw/zinc/65/70/58/570657058.db2.gz GEBXHTWARXTPTJ-VXLYETTFSA-N -1 0 396.315 3.907 40 30 GHEBRM CCN1C(=O)[N-]C(=O)C(=Cc2cn(Cc3ccc(C#N)cc3)c3ccccc23)C1=O ZINC000005947737 570736684 /nfs/dbraw/zinc/73/66/84/570736684.db2.gz AHNRNRQKXJJJSY-YBFXNURJSA-N -1 0 398.422 3.883 40 30 GHEBRM N#C[C@]1(C(=O)[O-])[C@@H](c2cccc(Cl)c2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218465378 570899531 /nfs/dbraw/zinc/89/95/31/570899531.db2.gz AAMLPQFULJKIJD-ZOBUZTSGSA-N -1 0 396.251 3.528 40 30 GHEBRM CCc1ccccc1/N=C1\S/C(=C/c2cccc(OCC(=O)[O-])c2)C(=O)N1C ZINC000038361079 856609737 /nfs/dbraw/zinc/60/97/37/856609737.db2.gz NZRPZDJLQZMAIY-WBCKRXDOSA-N -1 0 396.468 3.946 40 30 GHEBRM C#CCOc1c(Cl)cc(/C=C(\Sc2nnc(C)o2)C(=O)[O-])cc1OCC ZINC000211535214 856638764 /nfs/dbraw/zinc/63/87/64/856638764.db2.gz GTCGGVGFUBBAMC-ZROIWOOFSA-N -1 0 394.836 3.660 40 30 GHEBRM C[C@@]12CC[C@H]3[C@H](CC[C@H]4Cc5[n-]c(=O)c(C#N)c(C#N)c5C[C@@]43C)[C@@H]1CC[C@@H]2O ZINC000009043906 898638562 /nfs/dbraw/zinc/63/85/62/898638562.db2.gz RONRYQJFHZPPMI-YYTUKFTPSA-N -1 0 391.515 3.849 40 30 GHEBRM O=C([O-])c1cc(/N=C\c2cc(Br)c(Br)o2)ccc1O ZINC000408950948 534541299 /nfs/dbraw/zinc/54/12/99/534541299.db2.gz GYIBVLHANGMIST-WCSRMQSCSA-N -1 0 388.999 3.959 40 30 GHEBRM CC(C)(C)OC(=O)C(C#N)=C([O-])c1c(F)c(F)c(Br)c(F)c1F ZINC000255187180 526515821 /nfs/dbraw/zinc/51/58/21/526515821.db2.gz BTQQTMPQBMEEIF-RXMQYKEDSA-N -1 0 396.134 3.670 40 30 GHEBRM C=CCOc1ccccc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(C)cc2C)C1=O ZINC000408810983 526922634 /nfs/dbraw/zinc/92/26/34/526922634.db2.gz NETQTNLMXNNOFE-GHRIWEEISA-N -1 0 376.412 3.535 40 30 GHEBRM O=[N+]([O-])c1cccc(/C=N/c2cc(C(F)(F)F)ccc2N2CCOCC2)c1[O-] ZINC000003184136 570331498 /nfs/dbraw/zinc/33/14/98/570331498.db2.gz IRUBSRNMSLUURK-SSDVNMTOSA-N -1 0 395.337 3.906 40 30 GHEBRM O=[N+]([O-])c1cccc(/C=N/CCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1[O-] ZINC000019202091 570959406 /nfs/dbraw/zinc/95/94/06/570959406.db2.gz LGBRVLRLSGCDRB-AWQFTUOYSA-N -1 0 398.297 3.758 40 30 GHEBRM COc1ccc(/C=N/c2ccc(I)cc2)cc1C(=O)[O-] ZINC000100287269 231005940 /nfs/dbraw/zinc/00/59/40/231005940.db2.gz NQZWGRXEKJAMGK-RQZCQDPDSA-N -1 0 381.169 3.749 40 30 GHEBRM Cc1c(C#N)c2[nH]c3ccccc3n2c(=O)c1/C=N/c1cccc(/C=C/C(=O)[O-])c1 ZINC000100929645 208383204 /nfs/dbraw/zinc/38/32/04/208383204.db2.gz NDAQLHZATGAJRF-BJRNYMFBSA-N -1 0 396.406 3.809 40 30 GHEBRM Cc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)c(C)n1-c1cccc(C(=O)[O-])c1 ZINC000013143437 526095800 /nfs/dbraw/zinc/09/58/00/526095800.db2.gz DUEWEVXFMNFKQJ-FBHDLOMBSA-N -1 0 379.376 3.542 40 30 GHEBRM C=CCOc1ccccc1/C=C1\C(=O)[N-]C(=O)N(c2cccc(Cl)c2C)C1=O ZINC000408811066 526922456 /nfs/dbraw/zinc/92/24/56/526922456.db2.gz KYMMRKIUHZRQCR-NTCAYCPXSA-N -1 0 396.830 3.880 40 30 GHEBRM Cc1cc(/C=N/c2ccc(N3CCOCC3)c(Cl)c2)c([O-])c([N+](=O)[O-])c1 ZINC000006714397 570489806 /nfs/dbraw/zinc/48/98/06/570489806.db2.gz CMQLWRMPISVFDC-RGVLZGJSSA-N -1 0 375.812 3.849 40 30 GHEBRM C=CCSc1nnc([N-]S(=O)(=O)Cc2c(F)cccc2Cl)s1 ZINC000223154230 571094056 /nfs/dbraw/zinc/09/40/56/571094056.db2.gz ZFOQOZJNQXOYIF-UHFFFAOYSA-N -1 0 379.891 3.551 40 30 GHEBRM Cc1ccccc1-n1nc(C(=O)[O-])c(/C=C\c2ccc(Cl)cc2)c(C#N)c1=O ZINC000409206496 231180607 /nfs/dbraw/zinc/18/06/07/231180607.db2.gz KDWZEHJVRFYYNH-FLIBITNWSA-N -1 0 391.814 3.935 40 30 GHEBRM C=CCN1C(=O)/C(=C/c2ccc(-c3cc([N+](=O)[O-])ccc3[O-])o2)SC1=S ZINC000408806606 526389935 /nfs/dbraw/zinc/38/99/35/526389935.db2.gz ALCHDJGVOYPKLU-DHDCSXOGSA-N -1 0 388.426 3.948 40 30 GHEBRM C=CCc1cc(/C=N\c2ccc(Cl)cc2O)cc(OC)c1OCC(=O)[O-] ZINC000408847678 527231085 /nfs/dbraw/zinc/23/10/85/527231085.db2.gz NXEQTKSTRYQRRV-FBHDLOMBSA-N -1 0 375.808 3.997 40 30 GHEBRM O=c1c(N=Nc2c[nH]nc2-c2ccccc2)c(C(F)(F)F)[n-]n1-c1ccccc1 ZINC000016491859 570926522 /nfs/dbraw/zinc/92/65/22/570926522.db2.gz XPDIOJCEVFMRHH-QQXSKIMKSA-N -1 0 398.348 3.810 40 30 GHEBRM Cc1cc(C)cc(NC=C2C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)c1 ZINC000408742877 231110418 /nfs/dbraw/zinc/11/04/18/231110418.db2.gz TWLAMSPZZPDIQV-CTJICSLTSA-N -1 0 385.876 3.723 40 30 GHEBRM Cc1cc([C@H]2[NH2+]C[C@H](C(=O)[O-])S2)c(C)n1-c1sc2c(c1C#N)CCCC2 ZINC000408975965 231139972 /nfs/dbraw/zinc/13/99/72/231139972.db2.gz DEEHRXMBTIMBSV-SJORKVTESA-N -1 0 387.530 3.694 40 30 GHEBRM Cc1cc(CN=Nc2nc(C)cc(C)n2)c(C)n1-c1ccc(C(=O)[O-])cc1C ZINC000408915043 231130806 /nfs/dbraw/zinc/13/08/06/231130806.db2.gz TZGRYLKNTXBOIW-JJFYIABZSA-N -1 0 377.448 3.954 40 30 GHEBRM O=C(COc1ccc(Br)cc1/C=N\[O-])Nc1ccccc1Cl ZINC000409271835 231188684 /nfs/dbraw/zinc/18/86/84/231188684.db2.gz NUGBWKQKBDGPCZ-LSCVHKIXSA-N -1 0 383.629 3.928 40 30 GHEBRM O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1cc([O-])ccc1[N+](=O)[O-] ZINC000409402439 231201288 /nfs/dbraw/zinc/20/12/88/231201288.db2.gz FFRGARKXYDLMRD-UHFFFAOYSA-N -1 0 386.367 3.560 40 30 GHEBRM Cc1[n-]n(-c2ccccc2)c(=O)c1C=NNc1ncnc2sc3c(c21)CCC3 ZINC000096305906 527548479 /nfs/dbraw/zinc/54/84/79/527548479.db2.gz YDHUCNZAWZJECU-AUEPDCJTSA-N -1 0 390.472 3.826 40 30 GHEBRM CCOc1cc(/C=N/O)cc(Br)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409076156 528201523 /nfs/dbraw/zinc/20/15/23/528201523.db2.gz YURPNOQUVQQQOF-DJKKODMXSA-N -1 0 394.221 3.933 40 30 GHEBRM N#Cc1ccc(Cl)cc1NC(=O)CSc1n[nH]c(COc2ccccc2)n1 ZINC000014152602 570877686 /nfs/dbraw/zinc/87/76/86/570877686.db2.gz UTWUWNWXIFAWCK-UHFFFAOYSA-N -1 0 399.863 3.640 40 30 GHEBRM Cc1ccc(NC(=O)COc2ccc(Br)cc2/C=N\[O-])c(C)c1 ZINC000409264853 231188235 /nfs/dbraw/zinc/18/82/35/231188235.db2.gz GLEPAOWFOPGDKP-OCKHKDLRSA-N -1 0 377.238 3.892 40 30 GHEBRM C/C=C/C=C/[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@@H]2[C@@]1(C)C(=O)C1=C([O-])[C@H]([C@@H](C)O)NC1=O ZINC000100066068 518516517 /nfs/dbraw/zinc/51/65/17/518516517.db2.gz AIFXMSDWXBFQTF-NNKSYJEZSA-N -1 0 399.531 3.624 40 30 biogenic,in-vitro GHEBRM CC(C)(C)[N-]C(=O)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F ZINC000068576239 518749556 /nfs/dbraw/zinc/74/95/56/518749556.db2.gz XGVHKZFCNJODGD-LURJTMIESA-N -1 0 385.173 3.936 40 30 GHEBRM COc1ccc(C=Nn2c(=S)[n-]nc2CCn2c(C)nc3ccccc32)cc1 ZINC000013409788 523454480 /nfs/dbraw/zinc/45/44/80/523454480.db2.gz LAIUXVAETAAFNZ-FYJGNVAPSA-N -1 0 392.488 3.732 40 30 GHEBRM COc1cccc(/C=N/c2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)c1OC ZINC000006409370 525776260 /nfs/dbraw/zinc/77/62/60/525776260.db2.gz UTMIWRDYUSIGBX-HYARGMPZSA-N -1 0 397.456 3.650 40 30 GHEBRM O=c1c(N=Nc2ccc3c(c2)OCO3)c(-c2ccccc2)[n-]n1-c1ccccc1 ZINC000100437517 526947694 /nfs/dbraw/zinc/94/76/94/526947694.db2.gz LCZVHNJDPCUOOX-DARPEHSRSA-N -1 0 384.395 3.634 40 30 GHEBRM O=C1N/C(=N\c2ccccc2Cl)S/C1=C/c1ccc([O-])c([N+](=O)[O-])c1 ZINC000013575503 527042903 /nfs/dbraw/zinc/04/29/03/527042903.db2.gz SHXHWOPEFBMMKJ-RIYZIHGNSA-N -1 0 375.793 3.845 40 30 GHEBRM CCOc1cc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)cc([N+](=O)[O-])c1[O-] ZINC000408966698 528196303 /nfs/dbraw/zinc/19/63/03/528196303.db2.gz PXZWYMHEIIGCOY-MHWRWJLKSA-N -1 0 399.428 3.899 40 30 GHEBRM O=C1[N-]C(=S)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccc(Cl)cc1 ZINC000408742024 231110546 /nfs/dbraw/zinc/11/05/46/231110546.db2.gz OVRHDVDEZNEXHH-UMXKZIAQSA-N -1 0 392.267 3.760 40 30 GHEBRM COc1ccc2c(c1)[nH]c1c2nc([O-])n(/N=C/[C@H]2[C@@H](C)C=C(C)C[C@@H]2C)c1=O ZINC000016977288 207081351 /nfs/dbraw/zinc/08/13/51/207081351.db2.gz HSDNTQVKHHCNKZ-DOPUNYGQSA-N -1 0 380.448 3.664 40 30 GHEBRM Cc1ccccc1N1C(=O)[N-]C(=O)C(=CNc2cc(Cl)cc(Cl)c2)C1=O ZINC000408530866 534820668 /nfs/dbraw/zinc/82/06/68/534820668.db2.gz FYIDGAOXZNXEFY-AWEZNQCLSA-N -1 0 390.226 3.903 40 30 GHEBRM C=CCOc1cccc(/C=C2/C(=O)[N-]C(=O)N(c3cccc(Cl)c3)C2=O)c1 ZINC000408938801 526896678 /nfs/dbraw/zinc/89/66/78/526896678.db2.gz RPNBGDDFPIHCPP-BOPFTXTBSA-N -1 0 382.803 3.571 40 30 GHEBRM C=CCOc1cccc(/C=C2/C(=O)[N-]C(=O)N(c3cccc(C)c3C)C2=O)c1 ZINC000408942285 526896939 /nfs/dbraw/zinc/89/69/39/526896939.db2.gz YVMMASCIALHGIX-AQTBWJFISA-N -1 0 376.412 3.535 40 30 GHEBRM C=CCOc1ccccc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(C)c(Cl)c2)C1=O ZINC000408811715 526922556 /nfs/dbraw/zinc/92/25/56/526922556.db2.gz ROUHCGDXRJLQIZ-LFIBNONCSA-N -1 0 396.830 3.880 40 30 GHEBRM COc1ccc(C=Nn2c(=S)[n-]nc2-c2ccccc2C)c(OC)c1OC ZINC000006056280 570667030 /nfs/dbraw/zinc/66/70/30/570667030.db2.gz AURLYRFQDYJHFW-RGVLZGJSSA-N -1 0 384.461 3.824 40 30 GHEBRM Cc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)c(C)n1-c1cccc(C(=O)[O-])c1C ZINC000012445287 570806855 /nfs/dbraw/zinc/80/68/55/570806855.db2.gz SMYYOGPOSZLIIW-YVNNLAQVSA-N -1 0 393.403 3.850 40 30 GHEBRM N#C[C@]1(C(=O)[O-])[C@@H](c2cccc(Cl)c2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000242390147 860481146 /nfs/dbraw/zinc/48/11/46/860481146.db2.gz AAMLPQFULJKIJD-UXLLHSPISA-N -1 0 396.251 3.528 40 30 GHEBRM Cc1ccc(NC=C2C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)c(C)c1 ZINC000408741025 231109783 /nfs/dbraw/zinc/10/97/83/231109783.db2.gz JIEQZEXJDJKTOD-SBUZPKSBSA-N -1 0 385.876 3.723 40 30 GHEBRM N#Cc1c(=O)n(-c2ccc(Cl)cc2)nc(C(=O)[O-])c1/C=C\c1ccc(F)cc1 ZINC000409197647 231178649 /nfs/dbraw/zinc/17/86/49/231178649.db2.gz LIQNQZAFLVHPRR-KMKOMSMNSA-N -1 0 395.777 3.765 40 30 GHEBRM CCCCCCCCCCCCN(CCOCCO)C(=O)CCCC(=O)[O-] ZINC000100924221 208384210 /nfs/dbraw/zinc/38/42/10/208384210.db2.gz YQHBZVYIYBKMPX-UHFFFAOYSA-N -1 0 387.561 4.000 40 30 GHEBRM O=C1NC(=Nc2cccc(Cl)c2)S/C1=C\c1ccc([O-])c([N+](=O)[O-])c1 ZINC000408962673 534783389 /nfs/dbraw/zinc/78/33/89/534783389.db2.gz JDEGXOIXIIVLBN-AUWJEWJLSA-N -1 0 375.793 3.845 40 30 GHEBRM C=CCNC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(OC)c(C(C)C)c1 ZINC000007361123 570424829 /nfs/dbraw/zinc/42/48/29/570424829.db2.gz CTKGJKHHWHSOQR-UHFFFAOYSA-N -1 0 388.489 3.535 40 30 GHEBRM CCOc1ccccc1NC(=O)C(C#N)=C1C(=O)c2ccccc2C([O-])=C1Cl ZINC000005962368 570463453 /nfs/dbraw/zinc/46/34/53/570463453.db2.gz WKZKDGZXUGVVHY-AWEZNQCLSA-N -1 0 394.814 3.736 40 30 GHEBRM Cc1ccc(N2C(=O)C(=CNc3ccc(C(C)C)cc3)C(=O)[N-]C2=S)cc1 ZINC000408758001 570596346 /nfs/dbraw/zinc/59/63/46/570596346.db2.gz FNMJGPXNLDWUOC-AIRTYWKNSA-N -1 0 379.485 3.885 40 30 GHEBRM CCc1nnc(C2=C([O-])C(=Cc3ccc(OC)c(OC)c3)SC2=N)s1 ZINC000139053892 570727677 /nfs/dbraw/zinc/72/76/77/570727677.db2.gz VCLDJYJBFCTQBI-FOCIWHPXSA-N -1 0 375.475 3.536 40 30 GHEBRM Cc1cccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(Cl)cc3Cl)C2=O)c1 ZINC000408531860 231052261 /nfs/dbraw/zinc/05/22/61/231052261.db2.gz HJUFOEONLQZCDG-CYBMUJFWSA-N -1 0 390.226 3.903 40 30 GHEBRM CCC1N=NC(=S)N1N=Cc1ccc(-c2ccc(C(=O)[O-])c(Cl)c2)o1 ZINC000408857439 231122856 /nfs/dbraw/zinc/12/28/56/231122856.db2.gz GLQPURHXEKLCKR-QGMBQPNBSA-N -1 0 376.825 3.623 40 30 GHEBRM COc1cc(C=Nn2c(=S)[n-]nc2C2CCCCC2)cc(OC)c1OC ZINC000001288696 206372472 /nfs/dbraw/zinc/37/24/72/206372472.db2.gz AIWNWGILBNZOKU-ODLFYWEKSA-N -1 0 376.482 3.896 40 30 GHEBRM COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2ccc([O-])c([N+](=O)[O-])c2)S1 ZINC000408881114 533392117 /nfs/dbraw/zinc/39/21/17/533392117.db2.gz JMILJZFODHJOOF-SXGWCWSVSA-N -1 0 385.401 3.509 40 30 GHEBRM Cc1ccc(/N=C2\S/C(=C/c3cccc(OCC(=O)[O-])c3)C(=O)N2C)cc1 ZINC000408906051 534251955 /nfs/dbraw/zinc/25/19/55/534251955.db2.gz GWYDFMWLOAVZHF-OUYOUGTCSA-N -1 0 382.441 3.692 40 30 GHEBRM C=CCc1cc(/C=N/c2ccc(C(=O)OC)cc2C)cc(OC)c1OCC(=O)[O-] ZINC000059249792 570652530 /nfs/dbraw/zinc/65/25/30/570652530.db2.gz WWBHKTGCUAPSBL-FSJBWODESA-N -1 0 397.427 3.733 40 30 GHEBRM COC(=O)c1ccc(/N=C/c2cc([N+](=O)[O-])cc(Br)c2[O-])cc1 ZINC000003147983 862218379 /nfs/dbraw/zinc/21/83/79/862218379.db2.gz MAOYKCKVXIZIQA-CAOOACKPSA-N -1 0 379.166 3.600 40 30 GHEBRM O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccccc1Cl ZINC000408533704 231052344 /nfs/dbraw/zinc/05/23/44/231052344.db2.gz KMUHNBNGXXGXAS-LBPRGKRZSA-N -1 0 376.199 3.595 40 30 GHEBRM Cc1ccc(NC=C2C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)c(C)c1 ZINC000408741024 231109981 /nfs/dbraw/zinc/10/99/81/231109981.db2.gz JIEQZEXJDJKTOD-LKKXKRCMSA-N -1 0 385.876 3.723 40 30 GHEBRM Cc1ccc(-n2nc(C(=O)[O-])c(/C=C\c3ccc(F)cc3)c(C#N)c2=O)cc1C ZINC000409198028 231178197 /nfs/dbraw/zinc/17/81/97/231178197.db2.gz UYNOJTQVSGWTHB-POHAHGRESA-N -1 0 389.386 3.729 40 30 GHEBRM CCc1ccc(NC=C2C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000408743674 529588886 /nfs/dbraw/zinc/58/88/86/529588886.db2.gz WYRVOCHTMIIORO-BTZNOAQDSA-N -1 0 385.876 3.669 40 30 GHEBRM Cc1ccc(/N=C2\S/C(=C/c3ccc(OCC(=O)[O-])cc3)C(=O)N2C)cc1 ZINC000213168267 856638729 /nfs/dbraw/zinc/63/87/29/856638729.db2.gz YTRYCGCCANNHKS-OUYOUGTCSA-N -1 0 382.441 3.692 40 30 GHEBRM C[C@H](Oc1ccc(/C=N\c2ccccc2I)cc1)C(=O)[O-] ZINC000408860275 231122637 /nfs/dbraw/zinc/12/26/37/231122637.db2.gz ZPWPZPSNOBHDOJ-TZQXVGBESA-N -1 0 395.196 3.894 40 30 GHEBRM Cc1cc(/N=C\c2ccc([O-])c([N+](=O)[O-])c2)ccc1I ZINC000408904023 231127227 /nfs/dbraw/zinc/12/72/27/231127227.db2.gz CLYUAHPKJMAKMF-PXNMLYILSA-N -1 0 382.157 3.964 40 30 GHEBRM CCc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(O[C@H](C)C(=O)[O-])cc3)S2)cc1 ZINC000059678401 529589757 /nfs/dbraw/zinc/58/97/57/529589757.db2.gz YZVWYYQICBALQM-FDIDITGRSA-N -1 0 396.468 3.993 40 30 GHEBRM COc1cccc(C2C3=C(CCCC3=O)N(CCC(=O)[O-])C3=C2C(=O)CCC3)c1 ZINC000409071988 533439082 /nfs/dbraw/zinc/43/90/82/533439082.db2.gz RCQZLHLGLXBUBO-UHFFFAOYSA-N -1 0 395.455 3.583 40 30 GHEBRM COC(=O)c1ccc(/N=C/c2ccc(OCC(=O)[O-])c(Cl)c2)cc1Cl ZINC000408850319 533962435 /nfs/dbraw/zinc/96/24/35/533962435.db2.gz LGTDPUGJQIMCDK-DNTJNYDQSA-N -1 0 382.199 3.994 40 30 GHEBRM COC(=O)c1ccc(C)c(/N=C/c2cc([N+](=O)[O-])cc(Br)c2[O-])c1 ZINC000409101472 534051102 /nfs/dbraw/zinc/05/11/02/534051102.db2.gz UFJKGXMDVGKUIY-QGMBQPNBSA-N -1 0 393.193 3.909 40 30 GHEBRM CCCCCCCCCCNC(=S)N[N-]S(=O)(=O)c1ccc(C)cc1 ZINC000100980461 520019298 /nfs/dbraw/zinc/01/92/98/520019298.db2.gz YYDRXYNXPSYMJR-UHFFFAOYSA-N -1 0 385.599 3.793 40 30 GHEBRM CCOc1cccc(C=NNc2ccc(Br)cc2)c1OCC(=O)[O-] ZINC000409203134 528627262 /nfs/dbraw/zinc/62/72/62/528627262.db2.gz VJDGVEXCXDPNBL-GRSHGNNSSA-N -1 0 393.237 3.757 40 30 GHEBRM N#C[C@]1(C(=O)[O-])[C@H](c2ccc(Cl)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218469246 570899972 /nfs/dbraw/zinc/89/99/72/570899972.db2.gz YOKFVECABJTTSG-VYDXJSESSA-N -1 0 396.251 3.528 40 30 GHEBRM CCc1ccc(/N=C2/NC(=O)/C(=C/c3cc(OC)c([O-])c([N+](=O)[O-])c3)S2)cc1 ZINC000015223265 570904186 /nfs/dbraw/zinc/90/41/86/570904186.db2.gz XYHIMOKLNQQMLK-YBEGLDIGSA-N -1 0 399.428 3.763 40 30 GHEBRM N#C[C@@]1(C(=O)[O-])[C@H](S(=O)(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000252516981 856774956 /nfs/dbraw/zinc/77/49/56/856774956.db2.gz YOKFVECABJTTSG-INMHGKMJSA-N -1 0 396.251 3.528 40 30 GHEBRM O=[N+]([O-])c1cc(/C=N/c2c(-c3ccco3)nc3ccccn32)c([O-])c([N+](=O)[O-])c1 ZINC000408721129 231104938 /nfs/dbraw/zinc/10/49/38/231104938.db2.gz LBFUZRYZHMEMRR-VXLYETTFSA-N -1 0 393.315 3.867 40 30 GHEBRM O=S(=O)(Oc1ccc(Br)cc1/C=N/[O-])c1ccc(Cl)cc1 ZINC000409075511 231155611 /nfs/dbraw/zinc/15/56/11/231155611.db2.gz WNICYSOZZZGSKB-LZYBPNLTSA-N -1 0 390.642 3.678 40 30 GHEBRM O=C([O-])c1cccc(N=NC(C(=O)Nc2ccccc2)C(=O)c2ccccc2)c1 ZINC000005753173 526390746 /nfs/dbraw/zinc/39/07/46/526390746.db2.gz YISUOIYUBJKSGE-NCELDCMTSA-N -1 0 387.395 3.674 40 30 GHEBRM O=C1C(=O)N(c2nccs2)[C@@H](c2cccc(O)c2)C1=C([O-])c1cccs1 ZINC000085409726 526833388 /nfs/dbraw/zinc/83/33/88/526833388.db2.gz ZNNRGVGFHKZONB-AWEZNQCLSA-N -1 0 384.438 3.693 40 30 GHEBRM C#CCOc1ccc2ccccc2c1/C=C1\C(=O)[N-]C(=O)N(c2ccccc2)C1=O ZINC000408818908 527117239 /nfs/dbraw/zinc/11/72/39/527117239.db2.gz YTPRANXYTHUWQG-HMMYKYKNSA-N -1 0 396.402 3.518 40 30 GHEBRM COc1ccc2c(c1)[nH]c1c2nc([O-])n(/N=C/[C@H]2[C@H](C)C=C(C)C[C@H]2C)c1=O ZINC000005026825 570215841 /nfs/dbraw/zinc/21/58/41/570215841.db2.gz HSDNTQVKHHCNKZ-PIJNHVNMSA-N -1 0 380.448 3.664 40 30 GHEBRM O=c1c(C=Nc2cccc(F)c2)c(C(F)(F)F)[n-]n1-c1ccc([N+](=O)[O-])cc1 ZINC000105370338 570305036 /nfs/dbraw/zinc/30/50/36/570305036.db2.gz XVZGCCDPOZSENL-LSFURLLWSA-N -1 0 394.284 3.982 40 30 GHEBRM Cc1c(C#N)c2nc3ccccc3n2c(=O)c1=CNc1cc([N+](=O)[O-])ccc1[O-] ZINC000003026203 570326502 /nfs/dbraw/zinc/32/65/02/570326502.db2.gz BLPARMBZQTWBBZ-LSHDLFTRSA-N -1 0 387.355 3.738 40 30 GHEBRM Cc1c(C(=O)[O-])cccc1-c1ccc(/C=N/NC(=S)NCc2ccccc2)o1 ZINC000009233450 570553143 /nfs/dbraw/zinc/55/31/43/570553143.db2.gz BSSPSRIKKQUUER-YDZHTSKRSA-N -1 0 393.468 3.951 40 30 GHEBRM C#CCOc1ccc(C=C2C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)cc1 ZINC000059136019 570650661 /nfs/dbraw/zinc/65/06/61/570650661.db2.gz IPDPYVHRCOQCMC-NTCAYCPXSA-N -1 0 380.400 3.509 40 30 GHEBRM C[C@H](Oc1ccc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1)C(=O)[O-] ZINC000016907155 570934742 /nfs/dbraw/zinc/93/47/42/570934742.db2.gz YEVJAFHHJXAIIY-YAFRSCOQSA-N -1 0 386.404 3.569 40 30 GHEBRM N=c1[n-]nc(-c2cccc(/N=C/c3cc(Br)ccc3O)c2)s1 ZINC000408718087 231104573 /nfs/dbraw/zinc/10/45/73/231104573.db2.gz IMVAFZFEVBEEMP-QGMBQPNBSA-N -1 0 375.251 3.836 40 30 GHEBRM C=CCOc1ccc(/C=C2\SC(=S)N([C@@H](C(=O)[O-])[C@@H](C)CC)C2=O)cc1 ZINC000005373791 206228500 /nfs/dbraw/zinc/22/85/00/206228500.db2.gz XLYAZCBAYVUAAM-UNFISKBPSA-N -1 0 391.514 3.952 40 30 GHEBRM C=CCOc1ccccc1/C=C1\SC(=S)N([C@@H](C(=O)[O-])C(C)C)C1=O ZINC000005373756 206229262 /nfs/dbraw/zinc/22/92/62/206229262.db2.gz YZBNKGPXIADMPZ-BAAYTWLHSA-N -1 0 377.487 3.562 40 30 GHEBRM COc1ccc(OC)c(/C=C2/S/C(=N\c3ccc(C(=O)[O-])cc3)N(C)C2=O)c1 ZINC000409056705 534223402 /nfs/dbraw/zinc/22/34/02/534223402.db2.gz HWNKJAKDBWJMIF-OUYOUGTCSA-N -1 0 398.440 3.636 40 30 GHEBRM C/C=C/C=C/[C@H]1C=C[C@@H]2C[C@H](C)CC[C@@H]2[C@@]1(C)C(=O)C1=C([O-])[C@H]([C@@H](C)O)NC1=O ZINC000100066069 518515273 /nfs/dbraw/zinc/51/52/73/518515273.db2.gz AIFXMSDWXBFQTF-KAVWMNFVSA-N -1 0 399.531 3.624 40 30 biogenic,in-vitro GHEBRM CON=C(C(=O)[O-])c1csc(NC2=CC(c3ccc(SC)cc3)N=N2)c1 ZINC000020507181 522736465 /nfs/dbraw/zinc/73/64/65/522736465.db2.gz FMPCHNOJYPAANF-PGMHBOJBSA-N -1 0 388.474 3.524 40 30 GHEBRM Cc1cccc(O[C@@H](C)c2nnc(/N=C(\[O-])c3ccc(C)n(C)c3=O)s2)c1C ZINC000019235704 524777576 /nfs/dbraw/zinc/77/75/76/524777576.db2.gz OTEDJNLCQAGYJV-AWEZNQCLSA-N -1 0 398.488 3.938 40 30 GHEBRM C=CCN1C(=O)[N-]C(=O)/C(=C/c2ccc(-c3ccccc3C(F)(F)F)o2)C1=O ZINC000409217364 526407178 /nfs/dbraw/zinc/40/71/78/526407178.db2.gz PLXVHDZXSSKUCI-RAXLEYEMSA-N -1 0 390.317 3.613 40 30 GHEBRM COc1cccc(/C=C2/S/C(=N\c3ccc(C(=O)[O-])cc3)N(C)C2=O)c1OC ZINC000409052402 570695663 /nfs/dbraw/zinc/69/56/63/570695663.db2.gz DQBROFNQDNNQSY-JVTDZOJGSA-N -1 0 398.440 3.636 40 30 GHEBRM COc1ccc(/C=N/c2ccc(S(=O)(=O)[N-]c3cccnc3)cc2)c(OC)c1 ZINC000020060623 570940414 /nfs/dbraw/zinc/94/04/14/570940414.db2.gz KLHQSMWAISJAOJ-LPYMAVHISA-N -1 0 397.456 3.650 40 30 GHEBRM C=CCOc1ccc(NC(=O)c2cc(NS(C)(=O)=O)ccc2Cl)cc1 ZINC000044848339 209096100 /nfs/dbraw/zinc/09/61/00/209096100.db2.gz KTJAHQUTRFSMST-UHFFFAOYSA-N -1 0 380.853 3.529 40 30 GHEBRM CCOc1cc(C#N)cc(Br)c1OCc1ccc(C(=O)[O-])cc1 ZINC000408538408 528203999 /nfs/dbraw/zinc/20/39/99/528203999.db2.gz MLMMHOTYRAEPRW-UHFFFAOYSA-N -1 0 376.206 3.997 40 30 GHEBRM C=CCOc1ccc(N(CC(=O)[O-])S(=O)(=O)c2ccc3ccccc3c2)cc1 ZINC000225067359 570450963 /nfs/dbraw/zinc/45/09/63/570450963.db2.gz NULUJXIIRFGPIY-UHFFFAOYSA-N -1 0 397.452 3.685 40 30 GHEBRM C=CCc1cc(/C=N/c2ccc(C)cc2[N+](=O)[O-])cc(OC)c1OCC(=O)[O-] ZINC000059678244 570660906 /nfs/dbraw/zinc/66/09/06/570660906.db2.gz IQZYYPROZYGCKE-SRZZPIQSSA-N -1 0 384.388 3.854 40 30 GHEBRM Cc1cc(C(=O)[O-])ccc1/N=C/c1cc(Br)c(N2CCOCC2)o1 ZINC000059679006 570660958 /nfs/dbraw/zinc/66/09/58/570660958.db2.gz BGLBMSOBOQTFLP-VXLYETTFSA-N -1 0 393.237 3.636 40 30 GHEBRM COC(=O)c1ccc(Cl)c(/N=C/c2ccc(O[C@H](C)C(=O)[O-])c(OC)c2)c1 ZINC000409012435 570694006 /nfs/dbraw/zinc/69/40/06/570694006.db2.gz KALGVFCBXCFYKB-OHBSIKEHSA-N -1 0 391.807 3.738 40 30 GHEBRM CCN1C(=O)/C(=C\c2cccc([N+](=O)[O-])c2)S/C1=N\c1cccc(C(=O)[O-])c1 ZINC000210586600 856638804 /nfs/dbraw/zinc/63/88/04/856638804.db2.gz WCDFTGVUOSRGFM-IXMFVRRYSA-N -1 0 397.412 3.917 40 30 GHEBRM O=C([O-])COc1ccc(CN=Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1 ZINC000013352158 230883220 /nfs/dbraw/zinc/88/32/20/230883220.db2.gz UFIARUCIVFXAOY-DNTJNYDQSA-N -1 0 383.282 3.523 40 30 GHEBRM Cc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)c(C)n1-c1cc(C(=O)[O-])ccc1C ZINC000408749842 231110352 /nfs/dbraw/zinc/11/03/52/231110352.db2.gz JLBXXQPIEZASIE-YVNNLAQVSA-N -1 0 393.403 3.850 40 30 GHEBRM Cc1ccc(NC=C2C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)cc1C ZINC000408741432 231110714 /nfs/dbraw/zinc/11/07/14/231110714.db2.gz LYIGOODZXUCPSB-CTJICSLTSA-N -1 0 385.876 3.723 40 30 GHEBRM N#Cc1c(=O)[n-]c(N2CCN(c3ccccc3)CC2)nc1-c1ccc(Cl)cc1 ZINC000017080040 570918428 /nfs/dbraw/zinc/91/84/28/570918428.db2.gz ZKRHHBUGETVFFP-UHFFFAOYSA-N -1 0 391.862 3.701 40 30 GHEBRM CCc1nnc(C2=C([O-])C(=Cc3ccc(Br)o3)SC2=N)s1 ZINC000005988027 856597269 /nfs/dbraw/zinc/59/72/69/856597269.db2.gz GKVRPPQPRBYEOK-FPCXVTQDSA-N -1 0 384.280 3.874 40 30 GHEBRM Cc1cccc(N2C(=O)[N-]C(=O)C(=CNc3ccccc3C(F)(F)F)C2=O)c1 ZINC000408538011 231055525 /nfs/dbraw/zinc/05/55/25/231055525.db2.gz YLXAQKYLSOQVPM-CYBMUJFWSA-N -1 0 389.333 3.615 40 30 GHEBRM Cc1ccc(NC=C2C(=O)[N-]C(=O)N(c3cccc(C(F)(F)F)c3)C2=O)cc1 ZINC000408536181 231054115 /nfs/dbraw/zinc/05/41/15/231054115.db2.gz QDPPSHVUFAFYKL-HNNXBMFYSA-N -1 0 389.333 3.615 40 30 GHEBRM Cc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)c(C)n1-c1ccccc1C(=O)[O-] ZINC000408750657 231111539 /nfs/dbraw/zinc/11/15/39/231111539.db2.gz PZBFZWHHPSOWSG-FBHDLOMBSA-N -1 0 379.376 3.542 40 30 GHEBRM Cc1ccc(-n2nc(C(=O)[O-])c(/C=C/c3ccco3)c(C#N)c2=O)cc1Cl ZINC000409194866 231177359 /nfs/dbraw/zinc/17/73/59/231177359.db2.gz DKONUFFMUSKANX-VOTSOKGWSA-N -1 0 381.775 3.528 40 30 GHEBRM COc1ccc(OC)c(/C=N/c2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)c1 ZINC000006057162 209126317 /nfs/dbraw/zinc/12/63/17/209126317.db2.gz GFCVUXLITSJSNM-HYARGMPZSA-N -1 0 397.456 3.650 40 30 GHEBRM C=CCOc1ccccc1/C=C1\SC(=S)N([C@@H](C(=O)[O-])[C@@H](C)CC)C1=O ZINC000005373765 206228852 /nfs/dbraw/zinc/22/88/52/206228852.db2.gz UAEKGQDACOCAPD-UNFISKBPSA-N -1 0 391.514 3.952 40 30 GHEBRM COc1cc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)cc([N+](=O)[O-])c1[O-] ZINC000408531370 533474399 /nfs/dbraw/zinc/47/43/99/533474399.db2.gz LTNRXCVOIQKLKO-DHDCSXOGSA-N -1 0 385.401 3.509 40 30 GHEBRM COC(=O)c1cc(/N=C/c2ccc(O[C@@H](C)C(=O)[O-])c(OC)c2)ccc1Cl ZINC000409014139 533717572 /nfs/dbraw/zinc/71/75/72/533717572.db2.gz PCIBZYGECFYQQF-JYQBEENSSA-N -1 0 391.807 3.738 40 30 GHEBRM Cc1c(/N=C/c2cc(Cl)cc([N+](=O)[O-])c2[O-])c(=O)n(-c2ccccc2)n1C ZINC000038321404 525522491 /nfs/dbraw/zinc/52/24/91/525522491.db2.gz NOMSVJSPHJHKFS-KEBDBYFISA-N -1 0 386.795 3.502 40 30 GHEBRM C=CCc1cc(/C=N/c2cccc(C(=O)OC)c2C)cc(OC)c1OCC(=O)[O-] ZINC000408844478 527230920 /nfs/dbraw/zinc/23/09/20/527230920.db2.gz JITXBWGAFQASCX-FSJBWODESA-N -1 0 397.427 3.733 40 30 GHEBRM CCOc1ccc(N=C2S/C(=C\c3ccc([O-])c([N+](=O)[O-])c3)C(=O)N2C)cc1 ZINC000408965989 528485092 /nfs/dbraw/zinc/48/50/92/528485092.db2.gz YLAGZJOOOGGWNJ-JWZKOSBISA-N -1 0 399.428 3.933 40 30 GHEBRM Cc1ccc(S(=O)(=O)c2[n-]c(-c3ccccc3)nc2SC[C@H]2CO2)cc1 ZINC000005446267 570595363 /nfs/dbraw/zinc/59/53/63/570595363.db2.gz ATLBKUQMCNLOPD-OAHLLOKOSA-N -1 0 386.498 3.709 40 30 GHEBRM CCN1C(=O)[N-]C(=O)C(=Cc2cn(Cc3ccccc3C#N)c3ccccc23)C1=O ZINC000005947745 570737200 /nfs/dbraw/zinc/73/72/00/570737200.db2.gz UTXZJTAWXBLHTP-YBFXNURJSA-N -1 0 398.422 3.883 40 30 GHEBRM CCC(=O)NC(=S)Nc1ccc(/N=C/c2cc(C)cc([N+](=O)[O-])c2[O-])cc1 ZINC000006386257 570743553 /nfs/dbraw/zinc/74/35/53/570743553.db2.gz ASKGFJKQQMKRCO-VXLYETTFSA-N -1 0 386.433 3.582 40 30 GHEBRM C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000118918474 570920854 /nfs/dbraw/zinc/92/08/54/570920854.db2.gz MJDYUFYIOGAURV-PKITUDMBSA-N -1 0 385.504 3.771 40 30 GHEBRM Cc1ccc(N2C(=O)C(=CNc3cccc4ccccc43)C(=O)[N-]C2=S)cc1 ZINC000016292816 570921623 /nfs/dbraw/zinc/92/16/23/570921623.db2.gz VSNJYYYCZCJXAQ-QRAWFLTRSA-N -1 0 387.464 3.915 40 30 GHEBRM CN1C(=O)/C(=C\c2cc(Cl)ccc2O)S/C1=N\c1ccc(C(=O)[O-])cc1 ZINC000033497902 856605420 /nfs/dbraw/zinc/60/54/20/856605420.db2.gz NDVZEFBVDZWCTC-HBVQVORYSA-N -1 0 388.832 3.978 40 30 GHEBRM O=C1[N-]C(=S)N(c2ccccc2)C(=O)C1=CNc1cccc(Cl)c1Cl ZINC000408740771 231109942 /nfs/dbraw/zinc/10/99/42/231109942.db2.gz MIZSAQFNBHLTIP-GXBAXFRPSA-N -1 0 392.267 3.760 40 30 GHEBRM C[C@@H](Oc1ccc(/C=N\c2ccccc2I)cc1)C(=O)[O-] ZINC000408860273 533917982 /nfs/dbraw/zinc/91/79/82/533917982.db2.gz ZPWPZPSNOBHDOJ-IPHDDYSGSA-N -1 0 395.196 3.894 40 30 GHEBRM O=C([O-])c1cc(/N=C\c2cc(Br)c(N3CCCC3)o2)ccc1O ZINC000408806772 534541915 /nfs/dbraw/zinc/54/19/15/534541915.db2.gz BFXQWZFXPIKBDF-NVMNQCDNSA-N -1 0 379.210 3.797 40 30 GHEBRM COCc1cc(C)nc(N=NCc2ccc(-c3cccc(C(=O)[O-])c3)o2)c1C#N ZINC000016267809 522918103 /nfs/dbraw/zinc/91/81/03/522918103.db2.gz XTULYHMAZGIYLE-FOKLQQMPSA-N -1 0 390.399 3.812 40 30 GHEBRM Cc1ccc(C(c2ccccc2S(=O)(=O)[O-])=C2C=CC(=O)C(=O)C2)cc1C ZINC000019419057 525947767 /nfs/dbraw/zinc/94/77/67/525947767.db2.gz XMQSKTIWTJMUDY-LTGZKZEYSA-N -1 0 382.437 3.933 40 30 GHEBRM CCN1C(=O)/C(=C\c2cc([O-])ccc2[N+](=O)[O-])S/C1=N/c1ccc(OC)cc1 ZINC000409249355 528944665 /nfs/dbraw/zinc/94/46/65/528944665.db2.gz KHVRLPGLOAJWRS-QSAFIDALSA-N -1 0 399.428 3.933 40 30 GHEBRM COc1ccc(C(C)=NNc2nnc3c4cc(C)ccc4nc-3[n-]2)cc1OC ZINC000004596705 570386761 /nfs/dbraw/zinc/38/67/61/570386761.db2.gz UZDUSDSSBLTDRK-FSJBWODESA-N -1 0 376.420 3.668 40 30 GHEBRM C=CCc1cc(/C=N/c2ccc(C(=O)OCC)cc2)cc(OC)c1OCC(=O)[O-] ZINC000059302886 570655233 /nfs/dbraw/zinc/65/52/33/570655233.db2.gz SSYPQXGHTDGIGL-YDZHTSKRSA-N -1 0 397.427 3.814 40 30 GHEBRM Cc1ccc(N2C(=O)C(=CNc3ccccc3C(C)C)C(=O)[N-]C2=S)cc1 ZINC000016292820 570921481 /nfs/dbraw/zinc/92/14/81/570921481.db2.gz QHORFMDPEIHYQS-SLCIXIPPSA-N -1 0 379.485 3.885 40 30 GHEBRM CC(=O)Nc1ccc(N=Cc2ccc(-c3ccc(S(=O)(=O)[O-])cc3)o2)cc1 ZINC000245228383 856748453 /nfs/dbraw/zinc/74/84/53/856748453.db2.gz UFKRHBHQGRSRFJ-UHFFFAOYSA-N -1 0 384.413 3.902 40 30 GHEBRM COCc1c(C#N)c(=O)[n-]c(/C=C/c2ccc(-c3ccccc3)o2)c1[N+](=O)[O-] ZINC000006024856 916278145 /nfs/dbraw/zinc/27/81/45/916278145.db2.gz OYLWGSYAJVOOAW-VQHVLOKHSA-N -1 0 377.356 3.732 40 30 GHEBRM CCOc1ccc(C=Nn2c(=S)[n-]nc2-c2ccc(OC)cc2)cc1OC ZINC000001300086 520855937 /nfs/dbraw/zinc/85/59/37/520855937.db2.gz DZQDYRQZKWTMIO-NDENLUEZSA-N -1 0 384.461 3.906 40 30 GHEBRM COCc1cc(C)nc(N=NCc2ccc(-c3ccc(C(=O)[O-])cc3)o2)c1C#N ZINC000005336720 522917604 /nfs/dbraw/zinc/91/76/04/522917604.db2.gz CXOLTILXKGIIKD-FOKLQQMPSA-N -1 0 390.399 3.812 40 30 GHEBRM O=C1C(=O)N(c2nccs2)[C@H](c2cccc(O)c2)C1=C([O-])c1cccs1 ZINC000085409723 526833610 /nfs/dbraw/zinc/83/36/10/526833610.db2.gz ZNNRGVGFHKZONB-CQSZACIVSA-N -1 0 384.438 3.693 40 30 GHEBRM C=CCOc1ccccc1/C=C1\C(=O)[N-]C(=O)N(c2cccc(Cl)c2)C1=O ZINC000408808498 526921925 /nfs/dbraw/zinc/92/19/25/526921925.db2.gz JDUNILQSWSQJAO-LFIBNONCSA-N -1 0 382.803 3.571 40 30 GHEBRM C=CCc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc(OCC)c1OCC ZINC000409408846 527227610 /nfs/dbraw/zinc/22/76/10/527227610.db2.gz RWAZTNIZSFJFLM-RGEXLXHISA-N -1 0 392.455 3.674 40 30 GHEBRM C=CCSc1nnc([N-]S(=O)(=O)c2cc3c(cc2OC)CCCC3)s1 ZINC000224356227 570395437 /nfs/dbraw/zinc/39/54/37/570395437.db2.gz ONWGSJRUQPWGTQ-UHFFFAOYSA-N -1 0 397.547 3.504 40 30 GHEBRM Cc1[n-]n(-c2nc(-c3ccccc3)cs2)c(=O)c1N=Nc1cccc(C#N)c1 ZINC000012285296 570632917 /nfs/dbraw/zinc/63/29/17/570632917.db2.gz LOLZYPMKWYENHJ-MOHJPFBDSA-N -1 0 386.440 3.872 40 30 GHEBRM COC(=O)c1ccc(/N=C/c2cc(Br)cc([N+](=O)[O-])c2[O-])cc1 ZINC000059426304 570656845 /nfs/dbraw/zinc/65/68/45/570656845.db2.gz KEOKVKJTSYVJLP-CAOOACKPSA-N -1 0 379.166 3.600 40 30 GHEBRM C=CCn1c(SCC(=O)Nc2cccc(C(=O)[O-])c2)nnc1-c1ccccc1 ZINC000013354169 570838772 /nfs/dbraw/zinc/83/87/72/570838772.db2.gz HYVYMNCZRJLWCX-UHFFFAOYSA-N -1 0 394.456 3.560 40 30 GHEBRM CCN1C(=O)/C(=C\c2ccc3c(c2)OCO3)S/C1=N\c1cccc(C(=O)[O-])c1 ZINC000035669236 856607960 /nfs/dbraw/zinc/60/79/60/856607960.db2.gz VZOQUWPULKMBOR-SUZTUZHYSA-N -1 0 396.424 3.737 40 30 GHEBRM COC(=O)c1ccc(Cl)c(/N=C/c2ccc(OCC(=O)[O-])c(Cl)c2)c1 ZINC000408845006 534158938 /nfs/dbraw/zinc/15/89/38/534158938.db2.gz JLUBSPJIJYYFAE-DNTJNYDQSA-N -1 0 382.199 3.994 40 30 GHEBRM C#CCOc1cccc(/C=C2\C(=O)N(c3ccc(Cl)c(C(=O)[O-])c3)N=C2C)c1 ZINC000022276483 518330253 /nfs/dbraw/zinc/33/02/53/518330253.db2.gz RARWNTFJZCRAOV-BOPFTXTBSA-N -1 0 394.814 3.856 40 30 GHEBRM C=CCN1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)[O-])c(Cl)c2)C1=O ZINC000409104271 526406682 /nfs/dbraw/zinc/40/66/82/526406682.db2.gz CFCKQIYXMZZXSZ-IZZDOVSWSA-N -1 0 388.228 3.679 40 30 GHEBRM CC(=O)Nc1ccc(/N=C/c2cc(Br)cc([N+](=O)[O-])c2[O-])cc1 ZINC000409101063 526937585 /nfs/dbraw/zinc/93/75/85/526937585.db2.gz PEQGBHJQNSPKOI-CAOOACKPSA-N -1 0 378.182 3.772 40 30 GHEBRM Cc1n[nH]c(SC(=Cc2ccc(OCc3ccccc3C#N)cc2)C(=O)[O-])n1 ZINC000006588268 570482796 /nfs/dbraw/zinc/48/27/96/570482796.db2.gz RDGDXUNYFGIRMB-ZDLGFXPLSA-N -1 0 392.440 3.782 40 30 GHEBRM N#C[C@]1(C(=O)[O-])[C@H](c2cccc(Cl)c2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218465200 570899452 /nfs/dbraw/zinc/89/94/52/570899452.db2.gz AAMLPQFULJKIJD-VYDXJSESSA-N -1 0 396.251 3.528 40 30 GHEBRM Cc1cccc(N2C(=O)[N-]C(=O)C(=CNc3cccc(C(F)(F)F)c3)C2=O)c1 ZINC000408537079 231054589 /nfs/dbraw/zinc/05/45/89/231054589.db2.gz UMCQBZVSIGGTKP-HNNXBMFYSA-N -1 0 389.333 3.615 40 30 GHEBRM O=C1[N-]C(=S)N(c2ccccc2)C(=O)C1=CNc1ccc(Cl)cc1Cl ZINC000408743115 231110458 /nfs/dbraw/zinc/11/04/58/231110458.db2.gz ZJHDRDQCQPWKCH-IDTCLIEOSA-N -1 0 392.267 3.760 40 30 GHEBRM COCCN1C(=O)/C(=C/c2ccc([O-])c([N+](=O)[O-])c2)SC1=Nc1ccccc1 ZINC000408962334 231136220 /nfs/dbraw/zinc/13/62/20/231136220.db2.gz HMPJFBUVBDLYDP-HDTIWSQQSA-N -1 0 399.428 3.551 40 30 GHEBRM O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1cc([O-])ccc1[N+](=O)[O-] ZINC000409299028 231189251 /nfs/dbraw/zinc/18/92/51/231189251.db2.gz PELLYMHFCOEOFG-UHFFFAOYSA-N -1 0 392.415 3.940 40 30 GHEBRM CN(C)c1ccc(/C=N/c2ccc(S(=O)(=O)[N-]c3cccnc3)cc2)cc1 ZINC000100253349 529775024 /nfs/dbraw/zinc/77/50/24/529775024.db2.gz GBOVEFLGZHBXFK-HYARGMPZSA-N -1 0 380.473 3.699 40 30 GHEBRM CC(C)(C)c1ccc(NC=C2C(=O)[N-]C(=S)N(c3ccccc3)C2=O)cc1 ZINC000408740803 526761381 /nfs/dbraw/zinc/76/13/81/526761381.db2.gz MTEDKENXLVNINC-KOWBDXASSA-N -1 0 379.485 3.751 40 30 GHEBRM C=CCc1cc(/C=N/[O-])cc(OC)c1OS(=O)(=O)c1ccc(Cl)cc1 ZINC000409070195 527228680 /nfs/dbraw/zinc/22/86/80/527228680.db2.gz DVBSSHLAGPCHGA-YBFXNURJSA-N -1 0 381.837 3.653 40 30 GHEBRM C=CCn1c(C)c(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3)C2=O)c2ccccc21 ZINC000408817356 527292411 /nfs/dbraw/zinc/29/24/11/527292411.db2.gz NEPPSAFASXQPQU-XMHGGMMESA-N -1 0 385.423 3.802 40 30 GHEBRM CCOC(=O)c1cccc(/N=C\c2cc([N+](=O)[O-])cc(Br)c2[O-])c1 ZINC000409098307 528246216 /nfs/dbraw/zinc/24/62/16/528246216.db2.gz OHGUQPBWBJMBHD-NVMNQCDNSA-N -1 0 393.193 3.990 40 30 GHEBRM O=C1[N-]C(=O)N(c2ccccc2F)C(=O)C1=CNc1ccc(Cl)cc1Cl ZINC000408529707 231051853 /nfs/dbraw/zinc/05/18/53/231051853.db2.gz CYGZTSCCICXDJI-JTQLQIEISA-N -1 0 394.189 3.734 40 30 GHEBRM CCn1c2ccccc2[nH]c1=NN=Cc1cc(OC)cc(Br)c1O ZINC000408692727 231095200 /nfs/dbraw/zinc/09/52/00/231095200.db2.gz TVQVSAYTGGXWRT-VXLYETTFSA-N -1 0 389.253 3.979 40 30 GHEBRM O=C1[N-]C(=S)N(c2ccc(Cl)cc2)C(=O)C1=CNc1cccc(Cl)c1 ZINC000408741762 231110381 /nfs/dbraw/zinc/11/03/81/231110381.db2.gz NSAXYDUKTAXMDR-UMXKZIAQSA-N -1 0 392.267 3.760 40 30 GHEBRM O=C1[N-]C(=S)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccc(Cl)cc1 ZINC000408742022 231111076 /nfs/dbraw/zinc/11/10/76/231111076.db2.gz OVRHDVDEZNEXHH-IEEVUCOHSA-N -1 0 392.267 3.760 40 30 GHEBRM O=[N+]([O-])c1cc(Cl)cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)c1[O-] ZINC000409037746 231149478 /nfs/dbraw/zinc/14/94/78/231149478.db2.gz YWJZBGGDVVMYHD-OQOIWIOPSA-N -1 0 383.607 3.668 40 30 GHEBRM C/C=C/C=C/[C@@H]1C=C[C@H]2C[C@H](C)CC[C@@H]2[C@@]1(C)C(=O)C1=C([O-])[C@H]([C@@H](C)O)NC1=O ZINC000100066071 518515907 /nfs/dbraw/zinc/51/59/07/518515907.db2.gz AIFXMSDWXBFQTF-FBJQWDPQSA-N -1 0 399.531 3.624 40 30 biogenic,in-vitro GHEBRM CCOc1cc(/C=C2\S/C(=N/c3ccccc3)NC2=O)cc([N+](=O)[O-])c1[O-] ZINC000059145598 570651271 /nfs/dbraw/zinc/65/12/71/570651271.db2.gz LNAOLYIWEYTKKY-GDNBJRDFSA-N -1 0 385.401 3.591 40 30 GHEBRM C[C@@H]1C(N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC[C@]1(C(=O)[O-])c1ccccc1 ZINC000013638422 570862726 /nfs/dbraw/zinc/86/27/26/570862726.db2.gz GZBLEGZPSIEDSO-PWBPWBSGSA-N -1 0 398.375 3.723 40 30 GHEBRM O=[N+]([O-])c1ccc(Oc2ccc(Br)cc2/C=N/[O-])c([N+](=O)[O-])c1 ZINC000013747825 570863940 /nfs/dbraw/zinc/86/39/40/570863940.db2.gz JCWAIKMUGIQHNH-VIZOYTHASA-N -1 0 382.126 3.866 40 30 GHEBRM COc1cccc(/C=N/c2ccc(S(=O)(=O)[N-]c3cccnc3)cc2)c1OC ZINC000020060622 570940097 /nfs/dbraw/zinc/94/00/97/570940097.db2.gz GFKZRNQTYMUQLI-LPYMAVHISA-N -1 0 397.456 3.650 40 30 GHEBRM CCN1C(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)S/C1=N\c1cccc(C(=O)[O-])c1 ZINC000210586627 856638393 /nfs/dbraw/zinc/63/83/93/856638393.db2.gz RIAPLVJDJDLQNB-IXMFVRRYSA-N -1 0 397.412 3.917 40 30 GHEBRM Cc1ccc(/C=C\c2c(C#N)c(=O)n(-c3ccc(C)c(C)c3)nc2C(=O)[O-])cc1 ZINC000409197181 231178266 /nfs/dbraw/zinc/17/82/66/231178266.db2.gz XWIYHQVISVUVDQ-LUAWRHEFSA-N -1 0 385.423 3.898 40 30 GHEBRM Cc1ccc(S(=O)(=O)c2[n-]c(-c3ccccc3)nc2SC[C@@H]2CO2)cc1 ZINC000006407160 212070038 /nfs/dbraw/zinc/07/00/38/212070038.db2.gz ATLBKUQMCNLOPD-HNNXBMFYSA-N -1 0 386.498 3.709 40 30 GHEBRM COc1cc(C=NNc2ccc(C)cc2)cc(Br)c1OCC(=O)[O-] ZINC000005751357 212066741 /nfs/dbraw/zinc/06/67/41/212066741.db2.gz FGLVVROUBOVBPG-DJKKODMXSA-N -1 0 393.237 3.676 40 30 GHEBRM COC(=O)c1cc(/N=C/c2ccc(O[C@H](C)C(=O)[O-])c(OC)c2)ccc1Cl ZINC000409014141 533717212 /nfs/dbraw/zinc/71/72/12/533717212.db2.gz PCIBZYGECFYQQF-OHBSIKEHSA-N -1 0 391.807 3.738 40 30 GHEBRM COc1ccccc1[C@H]1C(=C([O-])c2cccs2)C(=O)C(=O)N1c1nccs1 ZINC000085409831 524805765 /nfs/dbraw/zinc/80/57/65/524805765.db2.gz AMSROZUETDWOPI-HNNXBMFYSA-N -1 0 398.465 3.996 40 30 GHEBRM C/N=C1\S/C(=C\c2ccc(-c3ccc(C(=O)[O-])c(Cl)c3)o2)C(=O)N1C ZINC000408786036 526416484 /nfs/dbraw/zinc/41/64/84/526416484.db2.gz FJKWKGYYVPVLMO-QEEYBCOYSA-N -1 0 376.821 3.830 40 30 GHEBRM C=CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Cl)c3)C2=O)cc1 ZINC000408800226 526834465 /nfs/dbraw/zinc/83/44/65/526834465.db2.gz NZJULOZRPMTDNN-GZTJUZNOSA-N -1 0 382.803 3.571 40 30 GHEBRM CCOc1cc(-c2c(C#N)c(N)ncc2-c2ccccc2)ccc1OCC(=O)[O-] ZINC000408978550 528187408 /nfs/dbraw/zinc/18/74/08/528187408.db2.gz JBASQGRJYZWEJQ-UHFFFAOYSA-N -1 0 389.411 3.562 40 30 GHEBRM CCc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(O[C@@H](C)C(=O)[O-])cc3)S2)cc1 ZINC000059678399 570660963 /nfs/dbraw/zinc/66/09/63/570660963.db2.gz YZVWYYQICBALQM-CYUIRQCWSA-N -1 0 396.468 3.993 40 30 GHEBRM Cc1ccccc1NC=C1C(=O)[N-]C(=O)N(c2cccc(C(F)(F)F)c2)C1=O ZINC000408533088 231052784 /nfs/dbraw/zinc/05/27/84/231052784.db2.gz JKNTWNICKMAGOW-AWEZNQCLSA-N -1 0 389.333 3.615 40 30 GHEBRM COc1ccc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)cc1C(=O)[O-] ZINC000408532729 231052962 /nfs/dbraw/zinc/05/29/62/231052962.db2.gz VOEQWAXGYPRGRY-DHDCSXOGSA-N -1 0 388.832 3.938 40 30 GHEBRM Cc1cccc(NC=C2C(=O)[N-]C(=O)N(c3cccc(C(F)(F)F)c3)C2=O)c1 ZINC000408536395 231053774 /nfs/dbraw/zinc/05/37/74/231053774.db2.gz RFPMMBAAICSARC-OAHLLOKOSA-N -1 0 389.333 3.615 40 30 GHEBRM Cc1ccc(C)c(NC=C2C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)c1 ZINC000408740800 231109744 /nfs/dbraw/zinc/10/97/44/231109744.db2.gz IDMAFRPHLCOCCH-SBUZPKSBSA-N -1 0 385.876 3.723 40 30 GHEBRM Cc1ccc(/C=C2/S/C(=N\c3ccc(C(=O)[O-])cc3)N(C)C2=O)cc1[N+](=O)[O-] ZINC000409057705 231152251 /nfs/dbraw/zinc/15/22/51/231152251.db2.gz WBHXSKGJXWFECY-IXMFVRRYSA-N -1 0 397.412 3.835 40 30 GHEBRM COc1ccc(/C=C2\S/C(=N\c3cccc(C(=O)[O-])c3C)N(C)C2=O)cc1O ZINC000408943285 231133918 /nfs/dbraw/zinc/13/39/18/231133918.db2.gz YSRGBBFJWOUHER-VGGFPCPZSA-N -1 0 398.440 3.641 40 30 GHEBRM COc1ccc([C@@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nccs2)cc1 ZINC000085409875 525224908 /nfs/dbraw/zinc/22/49/08/525224908.db2.gz DSJULCIZTYQBLD-OAHLLOKOSA-N -1 0 398.465 3.996 40 30 GHEBRM C=CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000408782027 526834079 /nfs/dbraw/zinc/83/40/79/526834079.db2.gz FJPHTPWRZMKLJG-SFQUDFHCSA-N -1 0 382.803 3.571 40 30 GHEBRM CC(=O)Nc1ccc(/N=C/c2cc([N+](=O)[O-])cc(Br)c2[O-])cc1 ZINC000113856533 526939311 /nfs/dbraw/zinc/93/93/11/526939311.db2.gz CEWGSOUSXHDGEK-CAOOACKPSA-N -1 0 378.182 3.772 40 30 GHEBRM Cc1ccc(N2C(=O)C(=CNc3cccc(Cl)c3C)C(=O)[N-]C2=S)cc1 ZINC000408760124 570469716 /nfs/dbraw/zinc/46/97/16/570469716.db2.gz RZEMGBZNRQGSQD-YYLUKMIBSA-N -1 0 385.876 3.723 40 30 GHEBRM CCOC(=O)COc1ccc(C=C2SC(=N)C(c3nccs3)=C2[O-])cc1 ZINC000137423507 570499961 /nfs/dbraw/zinc/49/99/61/570499961.db2.gz ILPVMDWEAXYZLL-XDNJSQOTSA-N -1 0 388.470 3.503 40 30 GHEBRM Cc1ccc(N2C(=O)C(=CNc3ccc(F)c(Cl)c3)C(=O)[N-]C2=S)cc1 ZINC000408756308 570545408 /nfs/dbraw/zinc/54/54/08/570545408.db2.gz RGNMXGMEWLYTGH-OGTYSZTOSA-N -1 0 389.839 3.554 40 30 GHEBRM C#CCN1C(=O)S/C(=C\c2ccc(-c3ccc(C(=O)[O-])c(Cl)c3)o2)C1=O ZINC000002953469 570549229 /nfs/dbraw/zinc/54/92/29/570549229.db2.gz KQTRUQBIVURBLY-DHDCSXOGSA-N -1 0 387.800 3.968 40 30 GHEBRM CCC(=O)NC(=S)Nc1ccc(/N=C/c2cc([N+](=O)[O-])cc(C)c2[O-])cc1 ZINC000036003624 570550893 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CCN1C(=O)[N-]C(=O)C(=Cc2cc(C)n(-c3sc(C)c(C)c3C#N)c2C)C1=O ZINC000002312724 855187978 /nfs/dbraw/zinc/18/79/78/855187978.db2.gz DCWQXSCBTYXNME-OVCLIPMQSA-N -1 0 396.472 3.966 40 30 GHEBRM C#CCOc1ccc(C=Nn2c(=S)[n-]nc2-c2ccccc2)cc1OCC ZINC000046192331 856621240 /nfs/dbraw/zinc/62/12/40/856621240.db2.gz JPBKUIQWBBQNGE-KGENOOAVSA-N -1 0 378.457 3.901 40 30 GHEBRM Cc1cccc(N2C(=O)[N-]C(=O)C(=CNc3cc(Cl)cc(Cl)c3)C2=O)c1 ZINC000408531011 231051197 /nfs/dbraw/zinc/05/11/97/231051197.db2.gz GHFQNEQKVSOMGA-OAHLLOKOSA-N -1 0 390.226 3.903 40 30 GHEBRM Cc1ccc(/C=C\c2c(C#N)c(=O)n(-c3ccc(Cl)cc3)nc2C(=O)[O-])cc1 ZINC000409197123 231178093 /nfs/dbraw/zinc/17/80/93/231178093.db2.gz WOGNZKHRLZWJPE-WDZFZDKYSA-N -1 0 391.814 3.935 40 30 GHEBRM C=CCOc1ccccc1/C=C1\SC(=S)N([C@H](C(=O)[O-])[C@@H](C)CC)C1=O ZINC000005373761 209141251 /nfs/dbraw/zinc/14/12/51/209141251.db2.gz UAEKGQDACOCAPD-XBSWBIMNSA-N -1 0 391.514 3.952 40 30 GHEBRM C[C@@H](Oc1ccc(/C=N\c2ccc(I)cc2)cc1)C(=O)[O-] ZINC000408854204 533918000 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391.814 3.935 40 30 GHEBRM Cc1ccc(-n2nc(C(=O)[O-])c(/C=C\c3ccccc3Cl)c(C#N)c2=O)cc1 ZINC000409200313 231178541 /nfs/dbraw/zinc/17/85/41/231178541.db2.gz KRDWTGNIFDNQPO-FLIBITNWSA-N -1 0 391.814 3.935 40 30 GHEBRM CCOc1cc(C=NNc2ccc(Br)cc2)cc([N+](=O)[O-])c1[O-] ZINC000015008836 520641959 /nfs/dbraw/zinc/64/19/59/520641959.db2.gz WBNDAVXKGVEFGY-RQZCQDPDSA-N -1 0 380.198 3.908 40 30 GHEBRM COc1cc([N+](=O)[O-])cc(/C=C2/S/C(=N\c3cc(C)cc(C)c3)NC2=O)c1[O-] ZINC000013546691 522973619 /nfs/dbraw/zinc/97/36/19/522973619.db2.gz ZWZGKNPBWSARKZ-LZYBPNLTSA-N -1 0 399.428 3.817 40 30 GHEBRM Cc1ccc(S(=O)(=O)N/N=C(C(=N\[O-])/c2ccccc2)\c2ccccc2)cc1 ZINC000016927766 525514768 /nfs/dbraw/zinc/51/47/68/525514768.db2.gz QESFTDWENQWUBL-JKZRTEGISA-N -1 0 393.468 3.556 40 30 GHEBRM COc1ccc2c(c1)[nH]c1c2nc([O-])n(/N=C/[C@H]2[C@H](C)C=C(C)C[C@@H]2C)c1=O ZINC000005026826 570215785 /nfs/dbraw/zinc/21/57/85/570215785.db2.gz HSDNTQVKHHCNKZ-NJWRWQAQSA-N -1 0 380.448 3.664 40 30 GHEBRM CCOc1cc(C=C2SC(=N)C(c3nnc(CC)s3)=C2[O-])ccc1OC ZINC000137420839 570499930 /nfs/dbraw/zinc/49/99/30/570499930.db2.gz JRTFWMKBZAANPC-LIJALFLSSA-N -1 0 389.502 3.926 40 30 GHEBRM Cc1cccc(N2C(=O)[N-]C(=O)C(=CNc3cc(Cl)cc(Cl)c3)C2=O)c1 ZINC000408531009 231051269 /nfs/dbraw/zinc/05/12/69/231051269.db2.gz GHFQNEQKVSOMGA-HNNXBMFYSA-N -1 0 390.226 3.903 40 30 GHEBRM N#CCSc1nc2ccc(NC(=O)[C@H]3CCCC[C@H]3C(=O)[O-])cc2s1 ZINC000408750681 231111835 /nfs/dbraw/zinc/11/18/35/231111835.db2.gz QFYPOLKPEGJMKF-NWDGAFQWSA-N -1 0 375.475 3.741 40 30 GHEBRM COc1ccc2[nH]c3c(nc([O-])n(/N=C\[C@H]4[C@@H](C)C=C(C)C[C@@H]4C)c3=O)c2c1 ZINC000015973991 211712075 /nfs/dbraw/zinc/71/20/75/211712075.db2.gz VJKINILCVSZAGY-NBTPHSPBSA-N -1 0 380.448 3.664 40 30 GHEBRM COC(=O)c1ccc(/N=C/c2cc(Br)cc([N+](=O)[O-])c2[O-])c(C)c1 ZINC000409105654 533962622 /nfs/dbraw/zinc/96/26/22/533962622.db2.gz NTKCZFPNDLTIFV-QGMBQPNBSA-N -1 0 393.193 3.909 40 30 GHEBRM COC(=O)c1ccc(/N=C/c2cc([N+](=O)[O-])cc(Br)c2[O-])c(C)c1 ZINC000409066595 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3.615 40 30 GHEBRM Cc1cccc(NC=C2C(=O)[N-]C(=O)N(c3cccc(C(F)(F)F)c3)C2=O)c1 ZINC000408536393 231053731 /nfs/dbraw/zinc/05/37/31/231053731.db2.gz RFPMMBAAICSARC-HNNXBMFYSA-N -1 0 389.333 3.615 40 30 GHEBRM O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNc1cccc(Cl)c1 ZINC000408536858 231053976 /nfs/dbraw/zinc/05/39/76/231053976.db2.gz SULSXYLZZQYNNE-AWEZNQCLSA-N -1 0 376.199 3.595 40 30 GHEBRM N#Cc1c(=O)n(-c2ccccc2)nc(C(=O)[O-])c1/C=C\c1ccc(Cl)cc1 ZINC000409206538 231180080 /nfs/dbraw/zinc/18/00/80/231180080.db2.gz KSULUACYPTWWRY-FLIBITNWSA-N -1 0 377.787 3.626 40 30 GHEBRM Cc1cccc(-n2nc(C(=O)[O-])c(/C=C\c3ccc(Cl)cc3)c(C#N)c2=O)c1 ZINC000409201078 534568092 /nfs/dbraw/zinc/56/80/92/534568092.db2.gz NMEXXAUFBXTUBG-YFHOEESVSA-N -1 0 391.814 3.935 40 30 GHEBRM C/N=C1\S/C(=C\c2ccc(-c3cc(C(=O)[O-])ccc3Cl)o2)C(=O)N1C ZINC000408763769 526416640 /nfs/dbraw/zinc/41/66/40/526416640.db2.gz QSFYSZWIEWFBIV-QEEYBCOYSA-N -1 0 376.821 3.830 40 30 GHEBRM C=CCOc1ccc(Cl)cc1/C=C1/C(=O)[N-]C(=S)N(c2ccccc2)C1=O ZINC000408876171 526892376 /nfs/dbraw/zinc/89/23/76/526892376.db2.gz NHSCNTBPTWJIPM-VBKFSLOCSA-N -1 0 398.871 3.736 40 30 GHEBRM CCN1C(=O)/C(=C\c2cccc(OC)c2O)S/C1=N\c1cccc(C(=O)[O-])c1 ZINC000409060461 528945908 /nfs/dbraw/zinc/94/59/08/528945908.db2.gz VOTOOONPEYKPPT-JVTDZOJGSA-N -1 0 398.440 3.723 40 30 GHEBRM C[C@H]1C(N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC[C@]1(C(=O)[O-])c1ccccc1 ZINC000013638425 570862513 /nfs/dbraw/zinc/86/25/13/570862513.db2.gz GZBLEGZPSIEDSO-NTVHJIEQSA-N -1 0 398.375 3.723 40 30 GHEBRM CCc1nnc(C2=C([O-])C(=Cc3cc(OC)ccc3OC)SC2=N)s1 ZINC000033651391 856605466 /nfs/dbraw/zinc/60/54/66/856605466.db2.gz WDJLCCIWOLHHIW-HFENLWAASA-N -1 0 375.475 3.536 40 30 GHEBRM CCN1C(=O)/C(=C\c2ccc(O)c(OC)c2)S/C1=N\c1ccc(C(=O)[O-])cc1 ZINC000035669338 856608612 /nfs/dbraw/zinc/60/86/12/856608612.db2.gz ZDPGCURPUAQFCM-OUYOUGTCSA-N -1 0 398.440 3.723 40 30 GHEBRM O=C1[N-]C(=S)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccccc1Cl ZINC000408740928 231109358 /nfs/dbraw/zinc/10/93/58/231109358.db2.gz JEGHFOWAMCUOHQ-IDTCLIEOSA-N -1 0 392.267 3.760 40 30 GHEBRM Cc1ccc(S(=O)(=O)N/N=C/c2ccc(-c3ccc(C(=O)[O-])cc3C)o2)cc1 ZINC000408962487 231136493 /nfs/dbraw/zinc/13/64/93/231136493.db2.gz YOIUYZYLCIOOBY-CIAFOILYSA-N -1 0 398.440 3.574 40 30 GHEBRM C=CCOc1ccccc1/C=C1\SC(=S)N([C@H](C(=O)[O-])[C@H](C)CC)C1=O ZINC000005373757 212080970 /nfs/dbraw/zinc/08/09/70/212080970.db2.gz UAEKGQDACOCAPD-NTVNDFENSA-N -1 0 391.514 3.952 40 30 GHEBRM COC(=O)c1ccc(/N=C/c2ccc(O[C@H](C)C(=O)[O-])c(OC)c2)cc1Cl ZINC000409018528 533965106 /nfs/dbraw/zinc/96/51/06/533965106.db2.gz HQPTXXIYQBAZHV-OHBSIKEHSA-N -1 0 391.807 3.738 40 30 GHEBRM CCOc1cc(/C=N/c2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)ccc1O ZINC000001436605 520644989 /nfs/dbraw/zinc/64/49/89/520644989.db2.gz FXHPNNLTOFUIDQ-HYARGMPZSA-N -1 0 397.456 3.737 40 30 GHEBRM CN1C(=O)/C(=C/c2cc(Cl)ccc2O)S/C1=N/c1ccc(C(=O)[O-])cc1 ZINC000100310460 523673971 /nfs/dbraw/zinc/67/39/71/523673971.db2.gz NDVZEFBVDZWCTC-LBVWADOBSA-N -1 0 388.832 3.978 40 30 GHEBRM Cc1ccc(S(=O)(=O)[N-]c2ccccc2/N=C/c2ccc(O)cc2O)cc1 ZINC000104099755 525615041 /nfs/dbraw/zinc/61/50/41/525615041.db2.gz HLADQEOENUBOJX-FYJGNVAPSA-N -1 0 382.441 3.958 40 30 GHEBRM O=C1C(=O)N(c2nccs2)[C@H](c2ccc(O)cc2)C1=C([O-])c1cccs1 ZINC000085409825 526834443 /nfs/dbraw/zinc/83/44/43/526834443.db2.gz QCDKLAZDBFWRGU-CQSZACIVSA-N -1 0 384.438 3.693 40 30 GHEBRM O=c1c(N=Nc2cc(-c3ccccc3)n[nH]2)c(C(F)(F)F)[n-]n1-c1ccccc1 ZINC000013408040 526947874 /nfs/dbraw/zinc/94/78/74/526947874.db2.gz PPGNQJLMEQMYGJ-QQXSKIMKSA-N -1 0 398.348 3.810 40 30 GHEBRM C=CCc1cc(/C=N/c2ccc([N+](=O)[O-])cc2)cc(OCC)c1OCC(=O)[O-] ZINC000409076334 527229007 /nfs/dbraw/zinc/22/90/07/527229007.db2.gz ASXJARCYJZCMAI-CIAFOILYSA-N -1 0 384.388 3.936 40 30 GHEBRM C=CCc1cc(/C=N/c2cc(C(=O)OC)ccc2C)cc(OC)c1OCC(=O)[O-] ZINC000059678480 527229527 /nfs/dbraw/zinc/22/95/27/527229527.db2.gz NPYRKACWGCLZNL-FSJBWODESA-N -1 0 397.427 3.733 40 30 GHEBRM C/C=C/C=C/[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@@H]2[C@]1(C)C(=O)C1=C([O-])[C@@H]([C@@H](C)O)NC1=O ZINC000253390437 560039746 /nfs/dbraw/zinc/03/97/46/560039746.db2.gz AIFXMSDWXBFQTF-IANSPKSHSA-N -1 0 399.531 3.624 40 30 biogenic,in-vitro GHEBRM Cc1ccc(C(=O)[O-])cc1/N=C/c1cc(Br)c(N2CCOCC2)o1 ZINC000059678286 230946520 /nfs/dbraw/zinc/94/65/20/230946520.db2.gz ZTYRMYBEZRJWHW-VXLYETTFSA-N -1 0 393.237 3.636 40 30 GHEBRM COc1ccc(/C=N/c2ccc(S(=O)(=O)[N-]c3cccnc3)cc2)cc1OC ZINC000100305837 231005944 /nfs/dbraw/zinc/00/59/44/231005944.db2.gz JKFXSAIYNLGFPI-LPYMAVHISA-N -1 0 397.456 3.650 40 30 GHEBRM Cc1ccc(N2C(=O)[N-]C(=O)C(=CNc3cc(Cl)cc(Cl)c3)C2=O)cc1 ZINC000408536667 231053650 /nfs/dbraw/zinc/05/36/50/231053650.db2.gz SKTSXFUTUMSZTJ-HNNXBMFYSA-N -1 0 390.226 3.903 40 30 GHEBRM O=C1[N-]C(=O)N(c2ccccc2F)C(=O)C1=CNc1cc(Cl)cc(Cl)c1 ZINC000408535705 231053714 /nfs/dbraw/zinc/05/37/14/231053714.db2.gz OMRVFQCPTWOEMT-LBPRGKRZSA-N -1 0 394.189 3.734 40 30 GHEBRM COc1ccc(/N=C\c2ccc(OCc3ccc(C(=O)[O-])o3)c(OC)c2)cn1 ZINC000409384409 533251312 /nfs/dbraw/zinc/25/13/12/533251312.db2.gz AZJJYGVEMVZAQR-FBHDLOMBSA-N -1 0 382.372 3.720 40 30 GHEBRM C=CCOc1cccc(/C=C2/C(=O)[N-]C(=O)N(c3cc(C)ccc3C)C2=O)c1 ZINC000408938663 526896028 /nfs/dbraw/zinc/89/60/28/526896028.db2.gz QWYRQSNGGDUKAD-AQTBWJFISA-N -1 0 376.412 3.535 40 30 GHEBRM O=[N+]([O-])c1ccc([O-])c(/C=N/NC(=S)Nc2cccc(C(F)(F)F)c2)c1 ZINC000020933445 527368749 /nfs/dbraw/zinc/36/87/49/527368749.db2.gz SVMQBTZWNMVEQM-UFWORHAWSA-N -1 0 384.339 3.640 40 30 GHEBRM O=C(N=C([O-])C(F)(F)C(F)(F)C(F)(F)F)Nc1ccc(F)c(Cl)c1 ZINC000001567284 570264932 /nfs/dbraw/zinc/26/49/32/570264932.db2.gz OUHFEYMJVKSRGJ-UHFFFAOYSA-N -1 0 384.610 3.960 40 30 GHEBRM C=CCc1cc(/C=N/c2ccc([N+](=O)[O-])cc2C)cc(OC)c1OCC(=O)[O-] ZINC000059678565 570660912 /nfs/dbraw/zinc/66/09/12/570660912.db2.gz JNYFQNYOKATTSO-SRZZPIQSSA-N -1 0 384.388 3.854 40 30 GHEBRM C=CCc1cc(C=C2C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)ccc1O ZINC000059135900 570987925 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393.440 3.701 40 30 GHEBRM C[C@H](Oc1ccc(/C=N\c2ccc(I)cc2)cc1)C(=O)[O-] ZINC000408854205 231121673 /nfs/dbraw/zinc/12/16/73/231121673.db2.gz ZPLQBLCMTIBDOS-TZQXVGBESA-N -1 0 395.196 3.894 40 30 GHEBRM COc1cccc(/C=C2/S/C(=N\c3cccc(C(=O)[O-])c3C)N(C)C2=O)c1O ZINC000408931133 231133065 /nfs/dbraw/zinc/13/30/65/231133065.db2.gz HOWMLHJQJDOZEO-HGRRHRODSA-N -1 0 398.440 3.641 40 30 GHEBRM Cc1ccc(-n2nc(C(=O)[O-])c(/C=C\c3ccc(Cl)cc3)c(C#N)c2=O)cc1 ZINC000409204268 231178930 /nfs/dbraw/zinc/17/89/30/231178930.db2.gz DJVVDHXHAGINDL-WDZFZDKYSA-N -1 0 391.814 3.935 40 30 GHEBRM COc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C)C2=O)cc([N+](=O)[O-])c1[O-] ZINC000408910111 533471580 /nfs/dbraw/zinc/47/15/80/533471580.db2.gz WHJYGQHXVOUQSS-IXMFVRRYSA-N -1 0 399.428 3.851 40 30 GHEBRM CC(C)(C)[N-]C(=O)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F ZINC000068576241 518748010 /nfs/dbraw/zinc/74/80/10/518748010.db2.gz XGVHKZFCNJODGD-ZCFIWIBFSA-N -1 0 385.173 3.936 40 30 GHEBRM COc1ccccc1[C@@H]1C(=C([O-])c2ccco2)C(=O)C(=O)N1c1nccs1 ZINC000085409845 524745890 /nfs/dbraw/zinc/74/58/90/524745890.db2.gz YKQQLOYQXCHMOU-OAHLLOKOSA-N -1 0 382.397 3.528 40 30 GHEBRM COc1cc(C=C2SC(=N)C(c3nccs3)=C2[O-])cc(OC)c1OC ZINC000034720026 570210048 /nfs/dbraw/zinc/21/00/48/570210048.db2.gz GQKLAQOLSYSTDR-IURMJUJGSA-N -1 0 376.459 3.587 40 30 GHEBRM O=C([O-])CCCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@@H]1c1ccccc1 ZINC000004953148 570381275 /nfs/dbraw/zinc/38/12/75/570381275.db2.gz RSOOWNOHGPIGRP-ARKBFRDHSA-N -1 0 391.423 3.529 40 30 GHEBRM Cc1cc(/C(c2ccccc2S(=O)(=O)[O-])=C2/C=CC(=O)C(C)=C2)ccc1O ZINC000004589716 570386119 /nfs/dbraw/zinc/38/61/19/570386119.db2.gz DYXFNDRXWAWZBN-LTGZKZEYSA-N -1 0 382.437 3.834 40 30 GHEBRM Cc1ccc(N2C(=O)C(=CNc3ccc(F)c(Cl)c3)C(=O)[N-]C2=S)cc1 ZINC000408756312 570545514 /nfs/dbraw/zinc/54/55/14/570545514.db2.gz RGNMXGMEWLYTGH-YOZVVDKVSA-N -1 0 389.839 3.554 40 30 GHEBRM N#CCc1ccc(NC(=O)c2ccc([N-]S(=O)(=O)c3cccs3)cc2)cc1 ZINC000013678540 570772701 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DCBOTGODTGHJFY-RQZCQDPDSA-N -1 0 395.415 3.757 40 30 GHEBRM C=CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)cc1 ZINC000408810918 526833419 /nfs/dbraw/zinc/83/34/19/526833419.db2.gz JTRMIAWMHXWCAG-CPNJWEJPSA-N -1 0 376.412 3.535 40 30 GHEBRM CCN1C2=C(C(=O)CCC2)C(c2ccc([O-])c([N+](=O)[O-])c2)C2=C1CCCC2=O ZINC000409037434 528956756 /nfs/dbraw/zinc/95/67/56/528956756.db2.gz CJZZUQWKNCPQQX-UHFFFAOYSA-N -1 0 382.416 3.734 40 30 GHEBRM O=[N+]([O-])c1ccc([O-])c(/C=N/NC(=S)Nc2ccccc2C(F)(F)F)c1 ZINC000006299667 570480388 /nfs/dbraw/zinc/48/03/88/570480388.db2.gz PBKASPZRBGZBPY-UFWORHAWSA-N -1 0 384.339 3.640 40 30 GHEBRM C=CCN1C(=O)[N-]C(=O)/C(=C\c2ccc(OCc3ccc(Cl)cc3)cc2)C1=O ZINC000004839050 570633799 /nfs/dbraw/zinc/63/37/99/570633799.db2.gz NSZBKZDOLOTVRR-LDADJPATSA-N -1 0 396.830 3.567 40 30 GHEBRM N#C[C@]1(C(=O)[O-])[C@@H](c2ccc(Cl)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218469392 570899738 /nfs/dbraw/zinc/89/97/38/570899738.db2.gz YOKFVECABJTTSG-ZOBUZTSGSA-N -1 0 396.251 3.528 40 30 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395.484 3.786 40 30 GHEBRM CC(=O)[N-]S(=O)(=O)c1ccc(-c2ccc(C=NNc3cccc(C)c3)o2)cc1 ZINC000008569875 570534428 /nfs/dbraw/zinc/53/44/28/570534428.db2.gz ITSMDGKHHPAPFT-FYJGNVAPSA-N -1 0 397.456 3.526 40 30 GHEBRM CCOc1cc(C=NNc2cccc(Br)c2)cc([N+](=O)[O-])c1[O-] ZINC000036624120 570896690 /nfs/dbraw/zinc/89/66/90/570896690.db2.gz PENNKUZKISKXEH-MFOYZWKCSA-N -1 0 380.198 3.908 40 30 GHEBRM CCOc1cc(/C=N/c2ccc(S(=O)(=O)[N-]c3cccnc3)cc2)ccc1O ZINC000020060627 570940379 /nfs/dbraw/zinc/94/03/79/570940379.db2.gz BLDANKKFFMISJI-LPYMAVHISA-N -1 0 397.456 3.737 40 30 GHEBRM Cc1cc([C@@H]2[NH2+]C[C@@H](C(=O)[O-])S2)c(C)n1-c1sc2c(c1C#N)CCCC2 ZINC000408975957 231139895 /nfs/dbraw/zinc/13/98/95/231139895.db2.gz DEEHRXMBTIMBSV-DLBZAZTESA-N -1 0 387.530 3.694 40 30 GHEBRM Cc1ccc(C)c(NC(=O)CSc2sc3c([nH]c(=O)cc3[O-])c2C#N)c1 ZINC000013119384 221262179 /nfs/dbraw/zinc/26/21/79/221262179.db2.gz OWMWIIDHOAZCGF-UHFFFAOYSA-N -1 0 385.470 3.515 40 30 GHEBRM Cc1ccccc1N1C(=O)[N-]C(=O)C(=CNc2ccccc2C(F)(F)F)C1=O 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C=CCOc1ccccc1/C=C1\C(=O)[N-]C(=O)N(c2cccc(C)c2C)C1=O ZINC000408801080 526922520 /nfs/dbraw/zinc/92/25/20/526922520.db2.gz SMODKZTYKZQBFH-GHRIWEEISA-N -1 0 376.412 3.535 40 30 GHEBRM C=CCOc1cccc(/C=C2/C(=O)[N-]C(=O)N(c3cc(Cl)ccc3C)C2=O)c1 ZINC000408933469 570686249 /nfs/dbraw/zinc/68/62/49/570686249.db2.gz ADTWUTYBFLWENS-BOPFTXTBSA-N -1 0 396.830 3.880 40 30 GHEBRM O=C([O-])C(C(=O)/C=C/c1ccc(Br)s1)=C1SCCS1 ZINC000062716082 570727342 /nfs/dbraw/zinc/72/73/42/570727342.db2.gz MCAOWVYZXCQAMY-HNQUOIGGSA-N -1 0 377.306 3.869 40 30 GHEBRM O=C([O-])c1ccc(NC=CC(=O)c2ccc(I)cc2)cc1 ZINC000016401107 570924230 /nfs/dbraw/zinc/92/42/30/570924230.db2.gz JKWGILMOJYJRLI-KTKRTIGZSA-N -1 0 393.180 3.798 40 30 GHEBRM N#C[C@]1(C(=O)[O-])[C@@H](c2ccc(Cl)cc2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000252516982 856774900 /nfs/dbraw/zinc/77/49/00/856774900.db2.gz YOKFVECABJTTSG-UXLLHSPISA-N -1 0 396.251 3.528 40 30 GHEBRM Cc1ccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(Cl)cc3Cl)C2=O)cc1 ZINC000408537315 231054577 /nfs/dbraw/zinc/05/45/77/231054577.db2.gz VERRTUFKLWUXLJ-CYBMUJFWSA-N -1 0 390.226 3.903 40 30 GHEBRM CN1C(=O)/C(=C/c2ccc(OCC#N)cc2)S/C1=N/c1ccc(C(=O)[O-])cc1 ZINC000408794771 530039841 /nfs/dbraw/zinc/03/98/41/530039841.db2.gz JXHWIMSWYWBQPD-RORPNGENSA-N -1 0 393.424 3.521 40 30 GHEBRM Cc1ccc(NC(=O)CSc2sc3c([nH]c(=O)cc3[O-])c2C#N)cc1C ZINC000013119395 221261555 /nfs/dbraw/zinc/26/15/55/221261555.db2.gz YNWKUOXGLPEBDX-UHFFFAOYSA-N -1 0 385.470 3.515 40 30 GHEBRM CCCCOc1ccc(C2=NOC(=O)/C2=C\c2cccc([N+](=O)[O-])c2[O-])cc1 ZINC000100245449 520873502 /nfs/dbraw/zinc/87/35/02/520873502.db2.gz NPDNREXJGARUMP-VBKFSLOCSA-N -1 0 382.372 3.824 40 30 biogenic,in-vitro GHEBRM Cc1ccccc1N1C(=O)[N-]C(=O)C(=CNc2cccc(C(F)(F)F)c2)C1=O ZINC000408537499 534821770 /nfs/dbraw/zinc/82/17/70/534821770.db2.gz VSLPQTJLUBAFGE-CQSZACIVSA-N -1 0 389.333 3.615 40 30 GHEBRM C=CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3cc(Cl)ccc3C)C2=O)cc1 ZINC000408799686 526833726 /nfs/dbraw/zinc/83/37/26/526833726.db2.gz HLIKVSXFXAPDAA-GZTJUZNOSA-N -1 0 396.830 3.880 40 30 GHEBRM C=CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(C)c3C)C2=O)cc1 ZINC000408801605 526833782 /nfs/dbraw/zinc/83/37/82/526833782.db2.gz UVOTVPAXKQRMKA-QGOAFFKASA-N -1 0 376.412 3.535 40 30 GHEBRM C=CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3)C2=O)cc1Cl ZINC000408803533 526834375 /nfs/dbraw/zinc/83/43/75/526834375.db2.gz QDXUFARBAZCGDQ-RVDMUPIBSA-N -1 0 382.803 3.571 40 30 GHEBRM C=CCOc1ccccc1/C=C1\C(=O)[N-]C(=O)N(c2ccccc2Cl)C1=O ZINC000408812630 526921857 /nfs/dbraw/zinc/92/18/57/526921857.db2.gz SVFIWDIDOIKRLS-WYMLVPIESA-N -1 0 382.803 3.571 40 30 GHEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)ccc1OC ZINC000408845467 527228267 /nfs/dbraw/zinc/22/82/67/527228267.db2.gz NGSVTIAUGCOCOS-CPNJWEJPSA-N -1 0 390.439 3.707 40 30 GHEBRM CCOC(=O)c1cccc(/N=C\c2cc(Br)cc([N+](=O)[O-])c2[O-])c1 ZINC000409098915 528246052 /nfs/dbraw/zinc/24/60/52/528246052.db2.gz RIUYZWHZXZUEQA-NVMNQCDNSA-N -1 0 393.193 3.990 40 30 GHEBRM CCOc1ccc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)cc1C(=O)[O-] ZINC000408529342 528370747 /nfs/dbraw/zinc/37/07/47/528370747.db2.gz GYYQKZJAHBBOPZ-BOPFTXTBSA-N -1 0 382.441 3.984 40 30 GHEBRM C[C@H](Oc1ccc(/C=C2\S/C(=N\c3ccc(F)cc3)NC2=O)cc1)C(=O)[O-] ZINC000005007366 570653000 /nfs/dbraw/zinc/65/30/00/570653000.db2.gz YEVJAFHHJXAIIY-OKHBPPCESA-N -1 0 386.404 3.569 40 30 GHEBRM O=C([O-])COc1ccc(/C=C2\S/C(=N/c3ccccc3)NC2=O)cc1Cl ZINC000006393032 570743959 /nfs/dbraw/zinc/74/39/59/570743959.db2.gz QUTZVRNWYSWFMN-DHDCSXOGSA-N -1 0 388.832 3.695 40 30 GHEBRM N#C[C@@]1(C(=O)[O-])[C@@H](c2cccc(Cl)c2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218465467 570899320 /nfs/dbraw/zinc/89/93/20/570899320.db2.gz AAMLPQFULJKIJD-YQQAZPJKSA-N -1 0 396.251 3.528 40 30 GHEBRM Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1sc2c(c1C#N)CCCC2 ZINC000015228382 570904270 /nfs/dbraw/zinc/90/42/70/570904270.db2.gz LRABMGKJNZLZNZ-UHFFFAOYSA-N -1 0 377.447 3.516 40 30 GHEBRM O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1ccc([O-])c([N+](=O)[O-])c1 ZINC000409401547 231201378 /nfs/dbraw/zinc/20/13/78/231201378.db2.gz BESUZSOBNMNFIW-UHFFFAOYSA-N -1 0 386.367 3.560 40 30 GHEBRM C=CCn1c(COc2cc(C)ccc2C(C)(C)C)nnc1SCC(=O)[O-] ZINC000026468969 221642156 /nfs/dbraw/zinc/64/21/56/221642156.db2.gz PUWNWGTWHMPMPE-UHFFFAOYSA-N -1 0 375.494 3.826 40 30 GHEBRM COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2ccc(C(=O)[O-])cc2)S1 ZINC000408864732 533867001 /nfs/dbraw/zinc/86/70/01/533867001.db2.gz YTKWBPWZFVKSGQ-NVNXTCNLSA-N -1 0 388.832 3.938 40 30 GHEBRM COc1cc([N+](=O)[O-])cc(/C=C2/S/C(=N\c3ccc(C)cc3)NC2=O)c1[O-] ZINC000013546744 522972740 /nfs/dbraw/zinc/97/27/40/522972740.db2.gz VYEMTOFMJGLKBC-OVCLIPMQSA-N -1 0 385.401 3.509 40 30 GHEBRM Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(C)c1/N=C/c1cc([N+](=O)[O-])ccc1[O-] ZINC000408973913 534803421 /nfs/dbraw/zinc/80/34/21/534803421.db2.gz CPJOFPVHYSVASG-VXLYETTFSA-N -1 0 381.348 3.762 40 30 GHEBRM Cc1cccc(O[C@H](C)c2nnc(/N=C(\[O-])c3ccc(C)n(C)c3=O)s2)c1C ZINC000019235703 524784023 /nfs/dbraw/zinc/78/40/23/524784023.db2.gz OTEDJNLCQAGYJV-CQSZACIVSA-N -1 0 398.488 3.938 40 30 GHEBRM COc1cccc(-c2csc(N=Cc3c([O-])c4ccccc4oc3=O)n2)c1 ZINC000100469796 525717206 /nfs/dbraw/zinc/71/72/06/525717206.db2.gz FFYMOZZKQOOCMY-XNTDXEJSSA-N -1 0 378.409 3.916 40 30 GHEBRM C=CCN1C(=O)[N-]C(=O)/C(=C\c2ccccc2OCc2ccccc2Cl)C1=O ZINC000408726228 526406576 /nfs/dbraw/zinc/40/65/76/526406576.db2.gz KGOOAOBSQVKCFF-FOWTUZBSSA-N -1 0 396.830 3.567 40 30 GHEBRM C=CCOc1ccccc1/C=C1\C(=O)[N-]C(=O)N(c2cc(C)ccc2C)C1=O ZINC000408798529 526922115 /nfs/dbraw/zinc/92/21/15/526922115.db2.gz FWZZQCBIFKBKBV-GHRIWEEISA-N -1 0 376.412 3.535 40 30 GHEBRM CCOc1cc(/C=N/c2ccc([N+](=O)[O-])cc2)cc(Cl)c1OCC(=O)[O-] ZINC000409049940 528200759 /nfs/dbraw/zinc/20/07/59/528200759.db2.gz ROYIOJXVFOHFOT-DJKKODMXSA-N -1 0 378.768 3.861 40 30 GHEBRM CCc1nnc(C2=C([O-])C(=Cc3cccc(OC)c3OC)SC2=N)s1 ZINC000137919116 856625186 /nfs/dbraw/zinc/62/51/86/856625186.db2.gz AKVYOUWUIJKLCF-LELCBPDQSA-N -1 0 375.475 3.536 40 30 GHEBRM COCc1cc(C)nc(N=NCc2ccc(-c3cccc(C(=O)[O-])c3)o2)c1C#N ZINC000004750654 860432340 /nfs/dbraw/zinc/43/23/40/860432340.db2.gz XTULYHMAZGIYLE-KSEXSDGBSA-N -1 0 390.399 3.812 40 30 GHEBRM O=C1[N-]C(=O)N(c2ccccc2F)C(=O)C1=CNc1cccc2ccccc21 ZINC000408533628 231053086 /nfs/dbraw/zinc/05/30/86/231053086.db2.gz KJGRIKYNSJHQRS-HNNXBMFYSA-N -1 0 375.359 3.580 40 30 GHEBRM O=C([O-])c1cccc(-c2ccc(CN=Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])o2)c1 ZINC000408723556 231106067 /nfs/dbraw/zinc/10/60/67/231106067.db2.gz ZTPKNXMGSUSPHA-VXLYETTFSA-N -1 0 396.315 3.907 40 30 GHEBRM Cc1cc(I)ccc1/N=C\c1ccc([O-])c([N+](=O)[O-])c1 ZINC000408905090 231128437 /nfs/dbraw/zinc/12/84/37/231128437.db2.gz SWHUFBGKUZZJDD-PXNMLYILSA-N -1 0 382.157 3.964 40 30 GHEBRM N#Cc1c(=O)n(-c2ccc(Cl)cc2)nc(C(=O)[O-])c1/C=C/c1ccccc1 ZINC000409194809 231177276 /nfs/dbraw/zinc/17/72/76/231177276.db2.gz MWUUYBDYIGQNSI-IZZDOVSWSA-N -1 0 377.787 3.626 40 30 GHEBRM COCCN1C(=O)/C(=C\c2ccc(C(=O)[O-])cc2)S/C1=N\c1ccccc1 ZINC000005660824 220890379 /nfs/dbraw/zinc/89/03/79/220890379.db2.gz WMLOFKAZEWIKDX-NBEBQTRCSA-N -1 0 382.441 3.635 40 30 GHEBRM CCCCO[C@@H]1Oc2ccccc2C(=O)C1=CNc1ccc(O)c(C(=O)[O-])c1 ZINC000005584980 520831854 /nfs/dbraw/zinc/83/18/54/520831854.db2.gz CWHAGELDUGBIJJ-MJGOQDMVSA-N -1 0 383.400 3.804 40 30 GHEBRM COc1cc(/C=N/NCc2c(Cl)cccc2Cl)ccc1OCC(=O)[O-] ZINC000009197056 521989706 /nfs/dbraw/zinc/98/97/06/521989706.db2.gz BAQAZLGWPBEZSQ-DNTJNYDQSA-N -1 0 383.231 3.589 40 30 GHEBRM C=CCOc1ccc(Cl)cc1/C=C1\C(=O)[N-]C(=O)N(c2ccccc2C)C1=O ZINC000408815663 526892518 /nfs/dbraw/zinc/89/25/18/526892518.db2.gz SXCRMIBMXBUMIP-FOWTUZBSSA-N -1 0 396.830 3.880 40 30 GHEBRM CCCCCCCCOc1ccc(C=C2C(=O)[N-]C(=O)NC2=O)cc1OCC ZINC000408537452 528133071 /nfs/dbraw/zinc/13/30/71/528133071.db2.gz FHYFBRIREPTZMO-UHFFFAOYSA-N -1 0 388.464 3.574 40 30 GHEBRM O=C([O-])CCCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@H]1c1ccccc1 ZINC000004953146 570381262 /nfs/dbraw/zinc/38/12/62/570381262.db2.gz RSOOWNOHGPIGRP-QZMUEMGWSA-N -1 0 391.423 3.529 40 30 GHEBRM COc1cc(C(=O)[N-]S(=O)(=O)c2ccc(Cl)cc2)ccc1OC(F)F ZINC000046708930 570652330 /nfs/dbraw/zinc/65/23/30/570652330.db2.gz CEBJYDZRZMOLNY-UHFFFAOYSA-N -1 0 391.779 3.644 40 30 GHEBRM N#C[C@@]1(C(=O)[O-])[C@H](c2cccc(Cl)c2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218465287 570899186 /nfs/dbraw/zinc/89/91/86/570899186.db2.gz AAMLPQFULJKIJD-HLLBOEOZSA-N -1 0 396.251 3.528 40 30 GHEBRM