smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [O-]c1c(Cl)cc(Cl)cc1/C=N/c1ccc(O)c(-c2nc3ccccc3[nH]2)c1 ZINC000001433842 212244642 /nfs/dbraw/zinc/24/46/42/212244642.db2.gz DSCOXVLKZAHHHO-AUEPDCJTSA-N -1 0 398.249 5.699 40 30 GKEBRM C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)/C(=C\C(F)(F)F)C[C@@]43C)[C@@H]1CC[C@@H]2C(=O)[O-] ZINC000073198023 211125567 /nfs/dbraw/zinc/12/55/67/211125567.db2.gz GQVSUOMNKPEXIZ-DJYQYPHCSA-N -1 0 398.465 5.398 40 30 GKEBRM N#Cc1ccc(-c2ccc(Cl)cc2)nc1S[C@@H](C(=O)[O-])c1ccccc1 ZINC000012249767 206876031 /nfs/dbraw/zinc/87/60/31/206876031.db2.gz QUAKZEOSMGQMMK-GOSISDBHSA-N -1 0 380.856 5.192 40 30 GKEBRM Cc1cc(/C=N/c2ccc(C(=O)[O-])cc2)c(C)n1-c1sc(C)c(C)c1C#N ZINC000014135314 207012848 /nfs/dbraw/zinc/01/28/48/207012848.db2.gz VURWGBKUWLCIJP-FOKLQQMPSA-N -1 0 377.469 5.093 40 30 GKEBRM COc1ccc(/N=C\c2cc(C)n(-c3ccc(C(=O)[O-])c(Cl)c3)c2C)cc1 ZINC000408853495 533251621 /nfs/dbraw/zinc/25/16/21/533251621.db2.gz OTIKWIZALDTSIQ-FMCGGJTJSA-N -1 0 382.847 5.205 40 30 GKEBRM COc1cccc(/C=N/c2ccc(C)c(C)c2)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409188373 533390362 /nfs/dbraw/zinc/39/03/62/533390362.db2.gz YQUYSPCXNVXNKL-AFUMVMLFSA-N -1 0 389.451 5.340 40 30 GKEBRM COc1cc(/C=N\c2cc(C)ccc2C)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000408968136 533484733 /nfs/dbraw/zinc/48/47/33/533484733.db2.gz WQBDYQUMUZGFMG-QFEZKATASA-N -1 0 389.451 5.340 40 30 GKEBRM CCCCCCCOC(=O)C1[C@H](c2ccccc2)C(C(=O)[O-])[C@H]1c1ccccc1 ZINC000049784563 222002429 /nfs/dbraw/zinc/00/24/29/222002429.db2.gz ZCPGURXHGYKDDY-KBFCKHRLSA-N -1 0 394.511 5.398 40 30 GKEBRM COC(=O)c1cc(/N=C/c2ccc(-c3ccc(C(=O)[O-])cc3C)o2)ccc1Cl ZINC000408962490 533717477 /nfs/dbraw/zinc/71/74/77/533717477.db2.gz SOGXYNNJUTXBRO-FOKLQQMPSA-N -1 0 397.814 5.144 40 30 GKEBRM Cc1cc(/C=N/c2ccc(C(=O)[O-])cc2)c(C)n1-c1cccc(Br)c1 ZINC000408913132 534016177 /nfs/dbraw/zinc/01/61/77/534016177.db2.gz KYYUXKUIBNDNMM-WSDLNYQXSA-N -1 0 397.272 5.305 40 30 GKEBRM Cc1cc(/C=N/c2ccc(C)cc2)c(C)n1-c1sc2c(c1C(=O)[O-])CCCC2 ZINC000409387143 534016243 /nfs/dbraw/zinc/01/62/43/534016243.db2.gz UDRCJAWLWSKPHC-ZMOGYAJESA-N -1 0 392.524 5.792 40 30 GKEBRM Cc1cc(/C=N/c2cc(C(=O)[O-])ccc2Cl)c(C)n1-c1ccc(Cl)cc1 ZINC000408787180 534016459 /nfs/dbraw/zinc/01/64/59/534016459.db2.gz TZXTWPZMOOZINI-FOKLQQMPSA-N -1 0 387.266 5.850 40 30 GKEBRM Cc1cc(/C=N/c2ccc(C)c(C)c2)c(C)n1-c1ccc(Cl)c(C(=O)[O-])c1 ZINC000408951789 534016808 /nfs/dbraw/zinc/01/68/08/534016808.db2.gz UZQPVQSYWOVFJC-WYMPLXKRSA-N -1 0 380.875 5.813 40 30 GKEBRM Cc1cc(/C=N/c2ccc(F)c(Cl)c2)c(C)n1-c1ccc(C(=O)[O-])cc1C ZINC000408908881 534017286 /nfs/dbraw/zinc/01/72/86/534017286.db2.gz DTZCPOOADUMTHF-BHGWPJFGSA-N -1 0 384.838 5.644 40 30 GKEBRM CC(=O)c1ccccc1/N=C(\C)c1c([O-])c2ccccc2n(-c2ccccc2)c1=O ZINC000100643612 518462799 /nfs/dbraw/zinc/46/27/99/518462799.db2.gz FKUJAIJZDOOEDA-WGOQTCKBSA-N -1 0 396.446 5.040 40 30 GKEBRM CC(C)(C)c1cc(/C=C(\N=C/c2ccccc2)C(=O)[O-])cc(C(C)(C)C)c1O ZINC000100706246 518991081 /nfs/dbraw/zinc/99/10/81/518991081.db2.gz ZIRBMEDBOBICRL-JTEZLUQPSA-N -1 0 379.500 5.532 40 30 GKEBRM CC(C)c1ccc(C(=O)C=C(O)C(=O)C=C([O-])c2ccc(C(C)C)cc2)cc1 ZINC000018115942 519834348 /nfs/dbraw/zinc/83/43/48/519834348.db2.gz WKQHRMWIKFUUPP-GACBQCINSA-N -1 0 378.468 5.883 40 30 GKEBRM CCCCCCCCCCCCC(=O)NC1=C([O-])c2ccccc2C(=O)C1=O ZINC000104106080 519986765 /nfs/dbraw/zinc/98/67/65/519986765.db2.gz IKHHWSJNVMTQHE-UHFFFAOYSA-N -1 0 385.504 5.262 40 30 GKEBRM CCCCCCCCCCOc1ccc(/C=N/c2ccc(C(=O)[O-])cc2)cc1 ZINC000059186420 520021138 /nfs/dbraw/zinc/02/11/38/520021138.db2.gz PNZHDYZZCVZDEY-NCELDCMTSA-N -1 0 381.516 6.655 40 30 GKEBRM Cc1ccc(S(=O)(=O)[N-]c2ccccc2/N=C\c2ccc(Cl)cc2)cc1 ZINC000104094065 525614608 /nfs/dbraw/zinc/61/46/08/525614608.db2.gz IRBCNWCDLIIFLC-HMAPJEAMSA-N -1 0 384.888 5.200 40 30 GKEBRM O=[N+]([O-])c1cc(C(F)(F)F)ccc1NN=Cc1cc(Cl)c([O-])c(Cl)c1 ZINC000409074080 534880135 /nfs/dbraw/zinc/88/01/35/534880135.db2.gz XRRUWDYTBPDNBP-CGOBSMCZSA-N -1 0 394.136 5.072 40 30 GKEBRM Cc1ccc(-c2nc3ccccc3o2)cc1/N=C\c1cc([N+](=O)[O-])cc(C)c1[O-] ZINC000100111433 525824522 /nfs/dbraw/zinc/82/45/22/525824522.db2.gz ZKCNREVYXLMTQL-FMCGGJTJSA-N -1 0 387.395 5.476 40 30 GKEBRM Cc1cc(/C=N\c2ccc(Cl)c(C(=O)[O-])c2)c(C)n1-c1cccc(Cl)c1 ZINC000016268539 526099224 /nfs/dbraw/zinc/09/92/24/526099224.db2.gz UIPFJMJQEYXSDZ-KSEXSDGBSA-N -1 0 387.266 5.850 40 30 GKEBRM C=CCc1cc(/C=N/c2ccc([C@@H](C)CC)cc2)cc(OC)c1OCC(=O)[O-] ZINC000408854523 527229055 /nfs/dbraw/zinc/22/90/55/527229055.db2.gz HIEAZMZKRPHJPV-GCMSVZMUSA-N -1 0 381.472 5.151 40 30 GKEBRM CC(=O)c1cccc(N=Cc2cc(C)n(-c3ccc(Cl)c(C(=O)[O-])c3)c2C)c1 ZINC000408939307 527348590 /nfs/dbraw/zinc/34/85/90/527348590.db2.gz IJNUGDFTUFYPDC-WYMPLXKRSA-N -1 0 394.858 5.399 40 30 GKEBRM CCOc1ccc(-n2c(C)cc(/C=N/c3ccc(C(=O)[O-])c(Cl)c3)c2C)cc1 ZINC000409187495 528358784 /nfs/dbraw/zinc/35/87/84/528358784.db2.gz RDYHXTBJJSUWBJ-ZMOGYAJESA-N -1 0 396.874 5.595 40 30 GKEBRM CC[C@H](C)Oc1c(Cl)cc(/C=N/c2cc(C(=O)[O-])ccc2Cl)cc1OC ZINC000409385173 529186505 /nfs/dbraw/zinc/18/65/05/529186505.db2.gz GJIBUEVXEOAWNT-ZOCVZFIWSA-N -1 0 396.270 5.628 40 30 GKEBRM CCCCCCCOC(=O)C1[C@@H](c2ccccc2)C(C(=O)[O-])[C@@H]1c1ccccc1 ZINC000049784562 570272496 /nfs/dbraw/zinc/27/24/96/570272496.db2.gz ZCPGURXHGYKDDY-SIYKVTCMSA-N -1 0 394.511 5.398 40 30 GKEBRM COc1ccc(/C(=N/[O-])[C@@H](c2ccc(OC)cc2)C(Cl)(Cl)Cl)cc1 ZINC000104132298 570298042 /nfs/dbraw/zinc/29/80/42/570298042.db2.gz VSRPXVYUPJAQCY-MOLDEKSUSA-N -1 0 388.678 5.036 40 30 GKEBRM CCc1ccc(N=C2NC(=O)/C(=C/c3cc(Cl)cc(Cl)c3[O-])S2)cc1 ZINC000408756531 570394029 /nfs/dbraw/zinc/39/40/29/570394029.db2.gz ZQAMUDBFAUXSNN-NVNXTCNLSA-N -1 0 393.295 5.153 40 30 GKEBRM O=C(/C(=N/N=C\c1cc(Cl)cc(Cl)c1[O-])c1ccccc1)c1ccccc1 ZINC000025693215 570418290 /nfs/dbraw/zinc/41/82/90/570418290.db2.gz YKJLNWKJYMGYQV-UUDJFVIOSA-N -1 0 397.261 5.405 40 30 GKEBRM CCCCC[C@H]1O[C@H]1C/C=C\C/C=C\CC=CCCCC(=O)[N-]S(C)(=O)=O ZINC000027646462 570437997 /nfs/dbraw/zinc/43/79/97/570437997.db2.gz UPGGGACSUDOHOT-AWVFLLPBSA-N -1 0 397.581 5.259 40 30 in-vitro GKEBRM CSc1ccc([N-]C(=S)SCc2ccc3c(c2)OCO3)cc1Cl ZINC000006425407 570479894 /nfs/dbraw/zinc/47/98/94/570479894.db2.gz FVYIPWUQDTYXBK-UHFFFAOYSA-N -1 0 383.947 5.641 40 30 GKEBRM Fc1cccc(CSC(=S)[N-]c2ccc(Cl)c(C(F)(F)F)c2)c1 ZINC000006511669 570482279 /nfs/dbraw/zinc/48/22/79/570482279.db2.gz MLNSQWIOZMLIOD-UHFFFAOYSA-N -1 0 379.831 6.349 40 30 GKEBRM Cc1cc(C=C2SC(=N)C(c3nccs3)=C2[O-])c(C)n1-c1ccc(C)cc1 ZINC000136296253 570496418 /nfs/dbraw/zinc/49/64/18/570496418.db2.gz IBWRHXDQLZWYHY-BBBSXOBRSA-N -1 0 393.537 5.277 40 30 GKEBRM CCCCCCCCCCCCCCCC1=C([O-])c2ccccc2C(=O)C1=O ZINC000043328149 570627483 /nfs/dbraw/zinc/62/74/83/570627483.db2.gz PLJIPVAIZHEILC-UHFFFAOYSA-N -1 0 384.560 7.359 40 30 GKEBRM Cc1ccc(-c2cc(-c3ccc(Cl)cc3)c(C#N)c(SCC(=O)[O-])n2)cc1 ZINC000004952445 570646635 /nfs/dbraw/zinc/64/66/35/570646635.db2.gz NYCPHRWBKROTGA-UHFFFAOYSA-N -1 0 394.883 5.426 40 30 GKEBRM O=[N+]([O-])c1cc(Cl)cc(/C=N/c2ccc3oc(-c4ccccc4)nc3c2)c1[O-] ZINC000005005943 570652624 /nfs/dbraw/zinc/65/26/24/570652624.db2.gz FMLAMLDDWWZLTG-SSDVNMTOSA-N -1 0 393.786 5.513 40 30 GKEBRM COc1ccccc1/N=C/c1cc(C)n(-c2ccc(C(=O)[O-])c(Cl)c2)c1C ZINC000059249288 570652679 /nfs/dbraw/zinc/65/26/79/570652679.db2.gz IRJPKIIATSNINF-FSJBWODESA-N -1 0 382.847 5.205 40 30 GKEBRM COc1cc(/C=N/c2ccc(F)cc2F)ccc1OCc1cccc(C(=O)[O-])c1 ZINC000059250308 570652984 /nfs/dbraw/zinc/65/29/84/570652984.db2.gz FZWGGMRXTYYWLX-BRJLIKDPSA-N -1 0 397.377 5.001 40 30 GKEBRM O=C([O-])c1ccc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@@H]4C=CC[C@H]43)cc2)cc1 ZINC000408934094 570686769 /nfs/dbraw/zinc/68/67/69/570686769.db2.gz CKMHAQDGYASKAT-UBYIUWKDSA-N -1 0 394.474 5.962 40 30 GKEBRM Cc1cc(/C=N\c2ccc(Cl)cc2)c(C)n1-c1ccc(Cl)c(C(=O)[O-])c1 ZINC000408934852 570686828 /nfs/dbraw/zinc/68/68/28/570686828.db2.gz DJZDUZRGNSBKBZ-KSEXSDGBSA-N -1 0 387.266 5.850 40 30 GKEBRM Cc1cc(/C=N/c2ccc(Cl)c(C(=O)[O-])c2)c(C)n1-c1ccc(N(C)C)cc1 ZINC000005530366 570733402 /nfs/dbraw/zinc/73/34/02/570733402.db2.gz NRZZAUQACMHKAD-ZMOGYAJESA-N -1 0 395.890 5.262 40 30 GKEBRM O=[N+]([O-])c1ccc([O-])c(/C=N/c2ccc(Cl)c(-c3nc4ccccc4[nH]3)c2)c1 ZINC000016525123 570927434 /nfs/dbraw/zinc/92/74/34/570927434.db2.gz BTTCSIBIULKFJU-SSDVNMTOSA-N -1 0 392.802 5.248 40 30 GKEBRM O=[N+]([O-])c1cc(Br)c([O-])c(/C=N\c2cccc(Cl)c2Cl)c1 ZINC000033246536 230919190 /nfs/dbraw/zinc/91/91/90/230919190.db2.gz UYCFDGROVLZDKH-FMQZQXMHSA-N -1 0 390.020 5.120 40 30 GKEBRM Cc1ccc(Cl)cc1/N=C/c1cn(Cc2ccc(C(=O)[O-])o2)c2ccccc12 ZINC000408542889 231055872 /nfs/dbraw/zinc/05/58/72/231055872.db2.gz OKOIWDAKXDDNGU-BHGWPJFGSA-N -1 0 392.842 5.693 40 30 GKEBRM O=C([O-])c1ccc(Cn2cc(/C=N/c3ccc(F)c(Cl)c3)c3ccccc32)o1 ZINC000408541458 231055333 /nfs/dbraw/zinc/05/53/33/231055333.db2.gz CRXNJAKVYKGHTB-YSURURNPSA-N -1 0 396.805 5.524 40 30 GKEBRM N=c1[n-]nc(-c2cccc(/N=C/c3c4ccccc4cc4ccccc43)c2)s1 ZINC000408718358 231104780 /nfs/dbraw/zinc/10/47/80/231104780.db2.gz UEYSSGPVCXKJTB-AFUMVMLFSA-N -1 0 380.476 5.675 40 30 GKEBRM CCOc1ccccc1/N=C\c1cc(C)n(-c2ccc(C(=O)[O-])c(Cl)c2)c1C ZINC000408853586 231121222 /nfs/dbraw/zinc/12/12/22/231121222.db2.gz PYPVEFNFVFJXDJ-CFRMEGHHSA-N -1 0 396.874 5.595 40 30 GKEBRM Cc1cc(/C=N\c2cc(C)ccc2C)c(C)n1-c1ccc(C(=O)[O-])c(Cl)c1 ZINC000408851238 231121407 /nfs/dbraw/zinc/12/14/07/231121407.db2.gz AMZQYUMBUKYBHQ-MSXFZWOLSA-N -1 0 380.875 5.813 40 30 GKEBRM COc1ccc(Oc2ccc(/N=C/c3ccc(O[C@H](C)C(=O)[O-])cc3)cc2)cc1 ZINC000408851999 231121843 /nfs/dbraw/zinc/12/18/43/231121843.db2.gz PDGGIEDEBPMVAT-DTVDJLOLSA-N -1 0 391.423 5.090 40 30 GKEBRM Cc1cc(/C=N\c2ccc(Cl)c(C(=O)[O-])c2)c(C)n1-c1ccc(C)c(C)c1 ZINC000408740794 231109711 /nfs/dbraw/zinc/10/97/11/231109711.db2.gz MMACRIWLXSIWHV-MSXFZWOLSA-N -1 0 380.875 5.813 40 30 GKEBRM Cc1cc(/C=N\c2cccc([N+](=O)[O-])c2)c(C)n1-c1ccc(Cl)c(C(=O)[O-])c1 ZINC000408952809 231135078 /nfs/dbraw/zinc/13/50/78/231135078.db2.gz VXFOUDUTVBQBIP-JJFYIABZSA-N -1 0 397.818 5.105 40 30 GKEBRM Cc1cc(/C=N/c2cccc3ccccc32)c(C)n1-c1ccc(C(=O)[O-])cc1C ZINC000408915802 231130824 /nfs/dbraw/zinc/13/08/24/231130824.db2.gz ZAYGVAHEEHGIEL-CVKSISIWSA-N -1 0 382.463 6.005 40 30 GKEBRM Cc1cc(/C=N/c2cccc(Cl)c2)c(C)n1-c1ccc(Cl)c(C(=O)[O-])c1 ZINC000408939074 231133787 /nfs/dbraw/zinc/13/37/87/231133787.db2.gz HXHYFLWANYSNRN-FOKLQQMPSA-N -1 0 387.266 5.850 40 30 GKEBRM CCOc1ccccc1/N=C\c1cc(C)n(-c2ccc(Cl)c(C(=O)[O-])c2)c1C ZINC000408951642 231134781 /nfs/dbraw/zinc/13/47/81/231134781.db2.gz UUIDAYYRWJGVQI-CFRMEGHHSA-N -1 0 396.874 5.595 40 30 GKEBRM Cc1c(/N=C/c2ccc(Sc3ccc(Cl)cc3)cc2)cccc1C(=O)[O-] ZINC000409065250 231154178 /nfs/dbraw/zinc/15/41/78/231154178.db2.gz HBHCFPQUKRVWJH-YDZHTSKRSA-N -1 0 381.884 6.248 40 30 GKEBRM O=C([O-])c1cccc(-n2cccc2/C=N/c2ccc(Nc3ccccc3)cc2)c1 ZINC000409090988 231158020 /nfs/dbraw/zinc/15/80/20/231158020.db2.gz SBKIDEMEHCRREQ-KOEQRZSOSA-N -1 0 381.435 5.670 40 30 GKEBRM O=C([O-])COc1ccc(/C=N/c2ccc(Oc3ccccc3)cc2)cc1Cl ZINC000409209687 231181725 /nfs/dbraw/zinc/18/17/25/231181725.db2.gz HUBCVESZSKYDNK-YDZHTSKRSA-N -1 0 381.815 5.346 40 30 GKEBRM Cc1ccc(-c2ccc(/C=N/c3ccc(C(=O)[O-])cc3C)o2)c(Br)c1 ZINC000409251976 231187196 /nfs/dbraw/zinc/18/71/96/231187196.db2.gz RNSATLDYTNYAPF-SSDVNMTOSA-N -1 0 398.256 5.775 40 30 GKEBRM Cc1ccccc1Oc1ccc(/N=C/c2cccn2-c2ccc(C(=O)[O-])cc2)cc1 ZINC000409248101 231187810 /nfs/dbraw/zinc/18/78/10/231187810.db2.gz JYFIZXGHRDGCMB-YZSQISJMSA-N -1 0 396.446 6.027 40 30 GKEBRM Cc1cc(/C=N/c2ccc(O)cc2)c(C)n1-c1sc2c(c1C(=O)[O-])CCCC2 ZINC000409384638 231198356 /nfs/dbraw/zinc/19/83/56/231198356.db2.gz DXPKUIRYWAWYFL-FSJBWODESA-N -1 0 394.496 5.189 40 30 GKEBRM N#Cc1c(/N=C/c2cc([N+](=O)[O-])ccc2[O-])oc(-c2ccco2)c1-c1ccco1 ZINC000409382823 231198807 /nfs/dbraw/zinc/19/88/07/231198807.db2.gz RKPVXCSGUZHDRT-SSDVNMTOSA-N -1 0 389.323 5.036 40 30 GKEBRM Cc1cc(/C=N/c2ccccc2)c(C)n1-c1sc2c(c1C(=O)[O-])CCCC2 ZINC000409385615 231199454 /nfs/dbraw/zinc/19/94/54/231199454.db2.gz MEZKWRGMUVHIPW-YDZHTSKRSA-N -1 0 378.497 5.483 40 30 GKEBRM CC[C@@H](C)c1ccc(/N=C/c2cc(Br)cc([N+](=O)[O-])c2[O-])cc1 ZINC000409121222 529429925 /nfs/dbraw/zinc/42/99/25/529429925.db2.gz XIPPUGKDGRRDGV-VURRPDKYSA-N -1 0 377.238 5.327 40 30 GKEBRM CCc1ccccc1/N=C/c1cc(C)n(-c2ccc(C(=O)[O-])c(Cl)c2)c1C ZINC000408856479 529563899 /nfs/dbraw/zinc/56/38/99/529563899.db2.gz QERYFFPXHLYZJU-ZMOGYAJESA-N -1 0 380.875 5.759 40 30 GKEBRM COc1ccc(/C(=N\[O-])[C@H](c2ccc(OC)cc2)C(Cl)(Cl)Cl)cc1 ZINC000018152334 210214811 /nfs/dbraw/zinc/21/48/11/210214811.db2.gz VSRPXVYUPJAQCY-SSPLZPMDSA-N -1 0 388.678 5.036 40 30 GKEBRM Cc1cc(/N=C/c2ccc(-c3ccc(C(=O)[O-])cc3C)o2)ccc1Br ZINC000001095475 209299611 /nfs/dbraw/zinc/29/96/11/209299611.db2.gz OYWZHWCGKSVQRL-SSDVNMTOSA-N -1 0 398.256 5.775 40 30 GKEBRM Cc1cc(/C=N/c2ccc(C(=O)[O-])cc2)c(C)n1-c1ccc(Br)cc1 ZINC000001082622 209298522 /nfs/dbraw/zinc/29/85/22/209298522.db2.gz VYUHDTUTHJUTMT-WSDLNYQXSA-N -1 0 397.272 5.305 40 30 GKEBRM CN(CCC#N)c1ccc(-c2cc(C(=O)[O-])c3cc4ccccc4cc3n2)cc1 ZINC000001735310 212253808 /nfs/dbraw/zinc/25/38/08/212253808.db2.gz DHGIMFLZKRVHGR-UHFFFAOYSA-N -1 0 381.435 5.103 40 30 GKEBRM O=[N+]([O-])c1cc(Cl)cc(/C=N/c2cccc(-c3nc4ccccc4[nH]3)c2)c1[O-] ZINC000006161407 204168074 /nfs/dbraw/zinc/16/80/74/204168074.db2.gz RHMYCNGMYDZDMP-SSDVNMTOSA-N -1 0 392.802 5.248 40 30 GKEBRM Cc1ccc2oc(-c3ccc(/N=C\c4cc(Cl)cc(Cl)c4[O-])cc3)nc2c1 ZINC000005547812 204138736 /nfs/dbraw/zinc/13/87/36/204138736.db2.gz DHAPIENYWSEKJB-MYKKPKGFSA-N -1 0 397.261 6.566 40 30 GKEBRM CCCCCCCCCCCCCCCCN(CCO)C(=O)CCCC(=O)[O-] ZINC000100924217 211394346 /nfs/dbraw/zinc/39/43/46/211394346.db2.gz ZVFWGGXXGVSYQE-UHFFFAOYSA-N -1 0 399.616 5.544 40 30 GKEBRM CCCCCCCCCCCCCCCCN(CCO)C(=O)CCC(=O)[O-] ZINC000100924211 208382758 /nfs/dbraw/zinc/38/27/58/208382758.db2.gz BLPWJVJXABDGKN-UHFFFAOYSA-N -1 0 385.589 5.153 40 30 GKEBRM CC(C)=CCc1cc(/C=C/C(=O)c2ccc(O)c(CC=C(C)C)c2[O-])ccc1O ZINC000014780701 221317778 /nfs/dbraw/zinc/31/77/78/221317778.db2.gz CBGDCCSHOGQUSW-MDWZMJQESA-N -1 0 392.495 5.717 40 30 biogenic,in-vitro GKEBRM COc1cccc(/C=N/c2ccc(Nc3ccccc3)cc2)c1O[C@@H](C)C(=O)[O-] ZINC000409227149 533389444 /nfs/dbraw/zinc/38/94/44/533389444.db2.gz PLUGUKVWTVJOMA-WTJYETQFSA-N -1 0 390.439 5.041 40 30 GKEBRM COc1cccc(/C=N\c2ccc(C)cc2C)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409186941 533389706 /nfs/dbraw/zinc/38/97/06/533389706.db2.gz JWJPDXWRWAOONA-QFEZKATASA-N -1 0 389.451 5.340 40 30 GKEBRM COc1cccc(/N=C/c2cc(C)n(-c3ccc(C(=O)[O-])c(Cl)c3)c2C)c1 ZINC000408859520 533391463 /nfs/dbraw/zinc/39/14/63/533391463.db2.gz XRQBAVSPQYPWMY-FSJBWODESA-N -1 0 382.847 5.205 40 30 GKEBRM COc1ccc(C/N=C\c2cc(C)n(-c3ccc(Cl)c(C(=O)[O-])c3)c2C)cc1 ZINC000408945972 533421881 /nfs/dbraw/zinc/42/18/81/533421881.db2.gz OLFHJNCVPHBZRE-CFRMEGHHSA-N -1 0 396.874 5.073 40 30 GKEBRM COc1cc(/C=N/c2cc(Cl)ccc2C)ccc1OCc1ccc(C(=O)[O-])o1 ZINC000409385239 533482916 /nfs/dbraw/zinc/48/29/16/533482916.db2.gz KENWSSCTAULLSQ-FOKLQQMPSA-N -1 0 399.830 5.278 40 30 GKEBRM COc1cc(/C=N\c2ccc(Cl)cc2)ccc1OCc1cccc(C(=O)[O-])c1 ZINC000408858415 533484704 /nfs/dbraw/zinc/48/47/04/533484704.db2.gz YYCJTOREXQVYDT-CFRMEGHHSA-N -1 0 395.842 5.376 40 30 GKEBRM COc1cc(/C=N\c2ccccc2Cl)ccc1OCc1cccc(C(=O)[O-])c1 ZINC000408820062 533484980 /nfs/dbraw/zinc/48/49/80/533484980.db2.gz UVQXBNMRATULJE-CFRMEGHHSA-N -1 0 395.842 5.376 40 30 GKEBRM COC(=O)c1ccc(/N=C/c2ccc(-c3ccc(C(=O)[O-])cc3C)o2)cc1Cl ZINC000408962473 533962281 /nfs/dbraw/zinc/96/22/81/533962281.db2.gz SLXFGGFLBNNYHQ-FOKLQQMPSA-N -1 0 397.814 5.144 40 30 GKEBRM Cc1cc(/C=N/c2ccc(C)cc2[N+](=O)[O-])c(C)n1-c1ccc(C(=O)[O-])cc1C ZINC000408910584 534017332 /nfs/dbraw/zinc/01/73/32/534017332.db2.gz KWSVELOQQLPEHK-FSJBWODESA-N -1 0 391.427 5.068 40 30 GKEBRM CC(C)c1ccc(C(=O)C=C(O)C(=O)C=C([O-])c2ccc(C(C)C)cc2)cc1 ZINC000017063584 519834335 /nfs/dbraw/zinc/83/43/35/519834335.db2.gz WKQHRMWIKFUUPP-NQGGHMMCSA-N -1 0 378.468 5.883 40 30 GKEBRM CCCCCCC/C=C\CCCCCCCCCc1cccc(O)c1C(=O)[O-] ZINC000103568700 519960237 /nfs/dbraw/zinc/96/02/37/519960237.db2.gz GNGUKOYLXYOGPR-HJWRWDBZSA-N -1 0 388.592 7.670 40 30 GKEBRM CCCCCCCCCCC=C1C(=O)C(=Nc2ccccc2C)C=C([O-])C1O ZINC000100393197 519985362 /nfs/dbraw/zinc/98/53/62/519985362.db2.gz HEGVBGIUTZLQKB-UHFFFAOYSA-N -1 0 383.532 6.176 40 30 biogenic,in-vitro GKEBRM CCCCCCCCCCCCCCOc1ccc(C([O-])=CC(=O)OC)cc1 ZINC000100310533 520005788 /nfs/dbraw/zinc/00/57/88/520005788.db2.gz BDIBDCGUTVPOSC-UHFFFAOYSA-N -1 0 390.564 6.512 40 30 GKEBRM CCCCCCCCCCCCOc1ccc(-c2ccc(C(=O)[O-])cc2)cc1 ZINC000103661141 520012325 /nfs/dbraw/zinc/01/23/25/520012325.db2.gz HPZPFOIOJPBNKK-UHFFFAOYSA-N -1 0 382.544 7.352 40 30 GKEBRM CCCCCCCCCOc1ccc(/N=C/c2ccc(C(=O)[O-])cc2)cc1F ZINC000059663930 520029749 /nfs/dbraw/zinc/02/97/49/520029749.db2.gz IOCHBXJRRZLODO-KOEQRZSOSA-N -1 0 385.479 6.404 40 30 GKEBRM CCCCCCCCOc1ccc(/N=C/c2ccc(C(=O)[O-])cc2)cc1C#N ZINC000059663971 520043440 /nfs/dbraw/zinc/04/34/40/520043440.db2.gz DRHQVOJAMMSMHD-KOEQRZSOSA-N -1 0 378.472 5.746 40 30 GKEBRM CCCCCCCC[C@@H](Nc1ccccc1)[C@@H](O)CCCCCCCC(=O)[O-] ZINC000100696188 520047292 /nfs/dbraw/zinc/04/72/92/520047292.db2.gz UPLSZYORZXQUHY-PKTZIBPZSA-N -1 0 391.596 6.394 40 30 GKEBRM CCCCCCCC[C@@H](Nc1ccccc1)[C@H](O)CCCCCCCC(=O)[O-] ZINC000100696176 520047478 /nfs/dbraw/zinc/04/74/78/520047478.db2.gz UPLSZYORZXQUHY-DHIUTWEWSA-N -1 0 391.596 6.394 40 30 GKEBRM O=C([O-])c1cc(/N=C\c2ccc(Sc3ccc(Cl)cc3)s2)ccc1O ZINC000409018932 534541853 /nfs/dbraw/zinc/54/18/53/534541853.db2.gz ZDESZDUZCPBQAG-JMIUGGIZSA-N -1 0 389.885 5.707 40 30 GKEBRM O=C([O-])c1cc(NN=Cc2ccc(-c3ccc(F)cc3F)o2)ccc1Cl ZINC000408605973 534542696 /nfs/dbraw/zinc/54/26/96/534542696.db2.gz ZPMPKTGTVNZFAD-LSFURLLWSA-N -1 0 376.746 5.022 40 30 GKEBRM Cc1ccc(S(=O)(=O)[N-]c2ccccc2/N=C/c2ccc(Cl)cc2)cc1 ZINC000017429152 525614968 /nfs/dbraw/zinc/61/49/68/525614968.db2.gz IRBCNWCDLIIFLC-HYARGMPZSA-N -1 0 384.888 5.200 40 30 GKEBRM O=[N+]([O-])c1ccc(Sc2ccc(/N=C/c3ccc([O-])c([N+](=O)[O-])c3)cc2)cc1 ZINC000408904575 534883375 /nfs/dbraw/zinc/88/33/75/534883375.db2.gz LQINXXHKAUZJRC-UDWIEESQSA-N -1 0 395.396 5.110 40 30 GKEBRM [O-]c1cc(/N=N/c2ccccc2)ccc1/C=N/N=C1/C[C@H](c2ccccc2)N=N1 ZINC000057537127 526332045 /nfs/dbraw/zinc/33/20/45/526332045.db2.gz GKBOKPIRBDNFBV-XGGLOVQASA-N -1 0 382.427 6.137 40 30 GKEBRM O=C([O-])c1cccc(-c2ccc(/C=N/NCc3c(Cl)cccc3Cl)o2)c1 ZINC000009195542 526386902 /nfs/dbraw/zinc/38/69/02/526386902.db2.gz AUGBLNVAUKTTNB-LSHDLFTRSA-N -1 0 389.238 5.075 40 30 GKEBRM S=c1[n-]nc(C2CCCCC2)n1N=Cc1cccc(Oc2ccccc2)c1 ZINC000002700079 526387722 /nfs/dbraw/zinc/38/77/22/526387722.db2.gz WFIRVKGWCKVHRG-JCMHNJIXSA-N -1 0 378.501 5.663 40 30 GKEBRM CC(C)(C)[C@H]1CCc2c(C#N)c(/N=C\c3ccc([O-])c([N+](=O)[O-])c3)sc2C1 ZINC000409209169 526735074 /nfs/dbraw/zinc/73/50/74/526735074.db2.gz GDOORWQPKDETMD-BTXKWLAHSA-N -1 0 383.473 5.135 40 30 GKEBRM CC(C)(C)c1ccc(-c2n[n-]c(=S)n2N=CC(Cl)=Cc2ccccc2)cc1 ZINC000254593394 526760565 /nfs/dbraw/zinc/76/05/65/526760565.db2.gz KULJHHVXYYYLFI-LEGYYREDSA-N -1 0 396.947 6.019 40 30 GKEBRM O=[N+]([O-])c1cc(Br)cc(/C=N\c2cccc(Cl)c2Cl)c1[O-] ZINC000083328004 527328338 /nfs/dbraw/zinc/32/83/38/527328338.db2.gz RBLOYYGYCWXPSI-FMQZQXMHSA-N -1 0 390.020 5.120 40 30 GKEBRM C=CCn1cc(/C=C(\Sc2nc3ccccc3o2)C(=O)[O-])c2ccccc21 ZINC000408632658 527362779 /nfs/dbraw/zinc/36/27/79/527362779.db2.gz GMRPBSZDUAGFJJ-UNOMPAQXSA-N -1 0 376.437 5.186 40 30 GKEBRM CC1=CC(C)(C)N(C)c2cc(Cl)c(C=[NH+][N-]c3ccc(C(=O)[O-])cc3)cc21 ZINC000208462402 570261126 /nfs/dbraw/zinc/26/11/26/570261126.db2.gz KRQDANOGYOYCPQ-FMCGGJTJSA-N -1 0 383.879 5.116 40 30 GKEBRM C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)/C(=C/C(F)(F)F)C[C@@]43C)[C@@H]1CC[C@@H]2C(=O)[O-] ZINC000118923588 570367959 /nfs/dbraw/zinc/36/79/59/570367959.db2.gz GQVSUOMNKPEXIZ-UEXHVDCUSA-N -1 0 398.465 5.398 40 30 GKEBRM O=C1C(=O)C(CCCc2ccc(C3CCCCCC3)cc2)=C([O-])c2ccccc21 ZINC000004878614 570414691 /nfs/dbraw/zinc/41/46/91/570414691.db2.gz SJBNYMMNOQQJBT-UHFFFAOYSA-N -1 0 388.507 6.338 40 30 GKEBRM CCCC(=O)Nc1ccc(/N=C/c2cc(Br)cc(Cl)c2[O-])cc1 ZINC000005501733 570443016 /nfs/dbraw/zinc/44/30/16/570443016.db2.gz IUZIWRRBAVLZEX-KEBDBYFISA-N -1 0 395.684 5.297 40 30 GKEBRM CC1=C(C([O-])=CC(=O)Nc2ccc(Cl)c(Cl)c2)Sc2ccccc2N1 ZINC000005499050 570443161 /nfs/dbraw/zinc/44/31/61/570443161.db2.gz BXGFUCJPWJWHHL-UHFFFAOYSA-N -1 0 393.295 5.340 40 30 GKEBRM CC(C)C(=O)Nc1cccc(/N=C/c2cc(Br)cc(Cl)c2[O-])c1 ZINC000005841316 570458792 /nfs/dbraw/zinc/45/87/92/570458792.db2.gz BWXQJGKGEKJGDR-AWQFTUOYSA-N -1 0 395.684 5.153 40 30 GKEBRM Cc1cc([N-]C(=S)SCc2ccc(Cl)cc2)ccc1Br ZINC000006484547 570481614 /nfs/dbraw/zinc/48/16/14/570481614.db2.gz RBROLQBJSVMMTO-UHFFFAOYSA-N -1 0 386.767 6.262 40 30 GKEBRM [O-]c1c(Cl)cc(Br)cc1/C=N/c1ccccc1N1CCCC1 ZINC000006615550 570484887 /nfs/dbraw/zinc/48/48/87/570484887.db2.gz FECUNAFWMHATGK-RGVLZGJSSA-N -1 0 379.685 5.159 40 30 GKEBRM Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C=Nc1sc2ccccc2c1C#N ZINC000100931058 570578263 /nfs/dbraw/zinc/57/82/63/570578263.db2.gz DNGPBUVAUMLHGY-GZTJUZNOSA-N -1 0 392.871 5.145 40 30 GKEBRM O=[N+]([O-])c1cc(Cl)cc(/C=N/c2ccc(-c3nc4ccccc4[nH]3)cc2)c1[O-] ZINC000004712882 570636544 /nfs/dbraw/zinc/63/65/44/570636544.db2.gz GGADBZOLECAEQP-SSDVNMTOSA-N -1 0 392.802 5.248 40 30 GKEBRM Cc1c(Br)c(/C=N/c2cccc(C(=O)[O-])c2)c(C)n1-c1ccccc1 ZINC000059104598 570649707 /nfs/dbraw/zinc/64/97/07/570649707.db2.gz QTQKKSUDHNCWAT-WSDLNYQXSA-N -1 0 397.272 5.305 40 30 GKEBRM Cc1cc(/C=N/c2ccccc2C(C)C)c(C)n1-c1ccc(C(=O)[O-])c(Cl)c1 ZINC000059250504 570652975 /nfs/dbraw/zinc/65/29/75/570652975.db2.gz GZSSMXXQTAAFQB-DHRITJCHSA-N -1 0 394.902 6.320 40 30 GKEBRM CC(=O)c1ccc(N=Cc2cc(C)n(-c3ccc(C(=O)[O-])c(Cl)c3)c2C)cc1 ZINC000059678177 570660918 /nfs/dbraw/zinc/66/09/18/570660918.db2.gz BEDFSUABPQPXNE-WYMPLXKRSA-N -1 0 394.858 5.399 40 30 GKEBRM CCc1ccc(/N=C/c2ccc(OCc3cccc(C(=O)[O-])c3)c(OC)c2)cc1 ZINC000059678297 570660921 /nfs/dbraw/zinc/66/09/21/570660921.db2.gz JKPWGIUNGNSCDV-MFKUBSTISA-N -1 0 389.451 5.285 40 30 GKEBRM CC(C)(C)c1cc(/C=C(\N=C\c2ccccc2)C(=O)[O-])cc(C(C)(C)C)c1O ZINC000096113518 570673043 /nfs/dbraw/zinc/67/30/43/570673043.db2.gz ZIRBMEDBOBICRL-KLINPMNRSA-N -1 0 379.500 5.532 40 30 GKEBRM Cc1c(C(=O)[O-])cccc1-c1ccc(C=NN=c2[nH]c3ccccc3s2)o1 ZINC000015008739 570900991 /nfs/dbraw/zinc/90/09/91/570900991.db2.gz WRYUQDYTDHZOQS-SRZZPIQSSA-N -1 0 377.425 5.009 40 30 GKEBRM O=C([O-])c1cc(-c2ccc(/C=C3/Sc4ccccc4C3=O)o2)ccc1Cl ZINC000016524266 570913933 /nfs/dbraw/zinc/91/39/33/570913933.db2.gz ZPWFYRKGVDZJMU-VCHYOVAHSA-N -1 0 382.824 5.628 40 30 GKEBRM [O-]c1c(Br)cc(Cl)cc1/C=N/c1ccc2c3c(cccc31)CC2 ZINC000016431646 570924604 /nfs/dbraw/zinc/92/46/04/570924604.db2.gz FVMOIVWHKSQJQH-LSHDLFTRSA-N -1 0 386.676 5.811 40 30 GKEBRM CCn1c(=O)c(/C(C)=N/c2cc(Cl)ccc2Cl)c([O-])c2ccccc21 ZINC000100357660 231006285 /nfs/dbraw/zinc/00/62/85/231006285.db2.gz SVJWSTNQRGHXEV-SSDVNMTOSA-N -1 0 375.255 5.175 40 30 GKEBRM [O-]/N=C/c1cc(Br)ccc1OCc1ccc(Cl)c(Cl)c1 ZINC000103850956 231014551 /nfs/dbraw/zinc/01/45/51/231014551.db2.gz VJRFYEBSNYOOMA-CNHKJKLMSA-N -1 0 375.049 5.143 40 30 GKEBRM O=C([O-])c1ccc(Cn2cc(/C=N\c3ccc(Cl)cc3O)c3ccccc32)o1 ZINC000408542770 231055954 /nfs/dbraw/zinc/05/59/54/231055954.db2.gz NUNMSDMBMNHALY-RMORIDSASA-N -1 0 394.814 5.090 40 30 GKEBRM O=C([O-])c1ccc(Cn2cc(/C=N\c3ccc4ccccc4c3)c3ccccc32)o1 ZINC000408542177 231054647 /nfs/dbraw/zinc/05/46/47/231054647.db2.gz HTWSTXJMTWBXQZ-WGARJPEWSA-N -1 0 394.430 5.885 40 30 GKEBRM O=C([O-])c1ccc(Cn2cc(/C=N/c3ccc(F)cc3F)c3ccccc32)o1 ZINC000408542336 231054835 /nfs/dbraw/zinc/05/48/35/231054835.db2.gz KVDXRRFOWYFHFP-YSURURNPSA-N -1 0 380.350 5.010 40 30 GKEBRM O=C([O-])c1ccc(Cn2cc(/C=N\c3ccccc3Cl)c3ccccc32)o1 ZINC000408542005 231054935 /nfs/dbraw/zinc/05/49/35/231054935.db2.gz IXHYFGGBWSBTSD-KSEXSDGBSA-N -1 0 378.815 5.385 40 30 GKEBRM Cc1cc(/C=N\c2ccc(C)cc2C)c(C)n1-c1ccc(C(=O)[O-])c(Cl)c1 ZINC000408851049 231121434 /nfs/dbraw/zinc/12/14/34/231121434.db2.gz VDNMUQDHHVWCKP-MSXFZWOLSA-N -1 0 380.875 5.813 40 30 GKEBRM Cc1cc(/C=N\c2ccc([N+](=O)[O-])cc2)c(C)n1-c1ccc(C(=O)[O-])c(Cl)c1 ZINC000408858994 231122602 /nfs/dbraw/zinc/12/26/02/231122602.db2.gz UXJSGHDHFIGCJS-JJFYIABZSA-N -1 0 397.818 5.105 40 30 GKEBRM Cc1ccc(-c2ccc(/C=N/c3cccc(Br)c3)o2)cc1C(=O)[O-] ZINC000408858055 231122640 /nfs/dbraw/zinc/12/26/40/231122640.db2.gz ROSZHCOHTFZXHL-SRZZPIQSSA-N -1 0 384.229 5.466 40 30 GKEBRM O=[N+]([O-])c1cc(/C=N/c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)ccc1[O-] ZINC000408904838 231128139 /nfs/dbraw/zinc/12/81/39/231128139.db2.gz PJCSVEUFSZHJFN-ZVHZXABRSA-N -1 0 376.456 5.519 40 30 GKEBRM Cc1cc(/C=N/c2ccc(F)cc2F)c(C)n1-c1ccc(Cl)c(C(=O)[O-])c1 ZINC000408953507 231135089 /nfs/dbraw/zinc/13/50/89/231135089.db2.gz WNWFTPIMZPTLDW-YSURURNPSA-N -1 0 388.801 5.475 40 30 GKEBRM COc1ccccc1/N=C/c1cc(C)n(-c2ccc(Cl)c(C(=O)[O-])c2)c1C ZINC000408953595 231135157 /nfs/dbraw/zinc/13/51/57/231135157.db2.gz WSUCHPSQCICNOT-FSJBWODESA-N -1 0 382.847 5.205 40 30 GKEBRM Cc1cc(C(=O)[O-])ccc1-c1ccc(/C=N\c2ccccc2Br)o1 ZINC000408959984 231135385 /nfs/dbraw/zinc/13/53/85/231135385.db2.gz BLFSORAGNFSWQW-NHDPSOOVSA-N -1 0 384.229 5.466 40 30 GKEBRM CSc1ccccc1/N=C/c1ccccc1OCc1ccc(C(=O)[O-])cc1 ZINC000408961041 231136217 /nfs/dbraw/zinc/13/62/17/231136217.db2.gz QFLNTFQEIXVUTD-OEAKJJBVSA-N -1 0 377.465 5.436 40 30 GKEBRM COc1cc(/C=N/c2ccc(F)cc2F)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000408965990 231137204 /nfs/dbraw/zinc/13/72/04/231137204.db2.gz KTASDNJXIXTONB-BRJLIKDPSA-N -1 0 397.377 5.001 40 30 GKEBRM Cc1c(/N=C/c2ccc(Sc3ccc(Cl)cc3)s2)cccc1C(=O)[O-] ZINC000409022780 231147882 /nfs/dbraw/zinc/14/78/82/231147882.db2.gz SNEIGLSHDNYZOD-SRZZPIQSSA-N -1 0 387.913 6.310 40 30 GKEBRM O=C([O-])c1ccc(/N=C/c2cc(C34CC5CC(CC(C5)C3)C4)ccc2O)cc1 ZINC000409079436 231156292 /nfs/dbraw/zinc/15/62/92/231156292.db2.gz FWCHIRLNIWZFMV-AFUMVMLFSA-N -1 0 375.468 5.309 40 30 GKEBRM Cc1cc(C(=O)[O-])ccc1/N=C/c1cc(C23CC4CC(CC(C4)C2)C3)ccc1O ZINC000409086220 231157505 /nfs/dbraw/zinc/15/75/05/231157505.db2.gz UUFUDPNLQFVQJR-VULFUBBASA-N -1 0 389.495 5.617 40 30 GKEBRM O=[N+]([O-])c1cc(Br)cc(/C=N/c2ccc(-c3ccccc3)cc2)c1[O-] ZINC000409100949 231160666 /nfs/dbraw/zinc/16/06/66/231160666.db2.gz XJJUROVDNRMUCV-CIAFOILYSA-N -1 0 397.228 5.481 40 30 GKEBRM Cc1ccc(Oc2ccc(/N=C/c3cccn3-c3cccc(C(=O)[O-])c3)cc2)cc1 ZINC000409112654 231163542 /nfs/dbraw/zinc/16/35/42/231163542.db2.gz FVCWAWCIPRJTBR-YZSQISJMSA-N -1 0 396.446 6.027 40 30 GKEBRM O=C([O-])COc1ccc(Cl)cc1/C=N/c1ccc(Oc2ccccc2)cc1 ZINC000409201161 231179307 /nfs/dbraw/zinc/17/93/07/231179307.db2.gz MCTSFINFNHDMDA-YDZHTSKRSA-N -1 0 381.815 5.346 40 30 GKEBRM Cc1ccc(Cl)cc1/N=C/c1ccc(OCc2ccccc2)c(C(=O)[O-])c1 ZINC000409215915 231182159 /nfs/dbraw/zinc/18/21/59/231182159.db2.gz GKKAFRAOAGDVIK-ZMOGYAJESA-N -1 0 379.843 5.676 40 30 GKEBRM O=C([O-])COc1ccc2ccccc2c1/C=N/c1ccc(Oc2ccccc2)cc1 ZINC000409216585 231182673 /nfs/dbraw/zinc/18/26/73/231182673.db2.gz MMGNAFYXHCXUGG-WGOQTCKBSA-N -1 0 397.430 5.846 40 30 GKEBRM Cc1ccc(Sc2ccc(/C=N\c3ccc(Cl)c(C(=O)[O-])c3)cc2)cc1 ZINC000409240972 231186370 /nfs/dbraw/zinc/18/63/70/231186370.db2.gz VWUVZNYHGHYVAQ-QRVIBDJDSA-N -1 0 381.884 6.248 40 30 GKEBRM Cc1cc(/C=N\c2cccc(C)c2)c(C)n1-c1sc2c(c1C(=O)[O-])CCCC2 ZINC000409387124 231199115 /nfs/dbraw/zinc/19/91/15/231199115.db2.gz UAQBAMXDSURLBY-CFRMEGHHSA-N -1 0 392.524 5.792 40 30 GKEBRM Cc1cc(/C=N\c2ccccc2F)c(C)n1-c1sc2c(c1C(=O)[O-])CCCC2 ZINC000409386036 231199423 /nfs/dbraw/zinc/19/94/23/231199423.db2.gz NKWJJLYSRHBUJK-MSXFZWOLSA-N -1 0 396.487 5.622 40 30 GKEBRM CC[C@@H](C)c1ccc(/N=C/c2cc([N+](=O)[O-])cc(Br)c2[O-])cc1 ZINC000409068388 529429795 /nfs/dbraw/zinc/42/97/95/529429795.db2.gz RCFRJZVKEHCHCD-VURRPDKYSA-N -1 0 377.238 5.327 40 30 GKEBRM CC[C@@H](C)c1ccc(/N=C/c2ccccc2OCc2ccc(C(=O)[O-])cc2)cc1 ZINC000408959630 529429868 /nfs/dbraw/zinc/42/98/68/529429868.db2.gz CGOSBWRNQGVEMF-CVLFLDGLSA-N -1 0 387.479 6.228 40 30 GKEBRM C=C(C)[C@@H]1CC=C(C)[C@H](COc2ccc3ccc(=O)oc3c2)[C@@]1(C)CCC(=O)[O-] ZINC000004027596 212078425 /nfs/dbraw/zinc/07/84/25/212078425.db2.gz DRASTJFRZGDAQT-SKPFHBQLSA-N -1 0 396.483 5.201 40 30 in-vitro GKEBRM O=C1C(=O)C(CCCc2ccc(OCc3ccccc3)cc2)=C([O-])c2ccccc21 ZINC000004878644 204085433 /nfs/dbraw/zinc/08/54/33/204085433.db2.gz QYWBWLROSCVBBL-UHFFFAOYSA-N -1 0 398.458 5.480 40 30 GKEBRM O=C([O-])c1cccc(-c2ccc(/C=N/N(c3ccccc3)c3ccccc3)o2)c1 ZINC000004474709 205747413 /nfs/dbraw/zinc/74/74/13/205747413.db2.gz BGUVZDXUEXTPMZ-KOEQRZSOSA-N -1 0 382.419 5.817 40 30 GKEBRM Cc1cc(-c2nc3ccccc3o2)ccc1/N=C/c1cc(Cl)cc(Cl)c1[O-] ZINC000003043479 211518036 /nfs/dbraw/zinc/51/80/36/211518036.db2.gz HHCAWRHERPKNMS-BHGWPJFGSA-N -1 0 397.261 6.566 40 30 GKEBRM COc1cccc(/C=N/c2ccc(F)cc2F)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409187211 533390018 /nfs/dbraw/zinc/39/00/18/533390018.db2.gz NMLOEOLFZDYYJG-BRJLIKDPSA-N -1 0 397.377 5.001 40 30 GKEBRM COc1cc(/C=N\c2ccccc2C)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000408968256 533483929 /nfs/dbraw/zinc/48/39/29/533483929.db2.gz XPRDSLBUTWDYBA-OYKKKHCWSA-N -1 0 375.424 5.031 40 30 GKEBRM COc1cc(/C=N\c2ccc(Cl)cc2)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000408965551 533483977 /nfs/dbraw/zinc/48/39/77/533483977.db2.gz IRGFGRKPYYHOCK-CFRMEGHHSA-N -1 0 395.842 5.376 40 30 GKEBRM COc1cc(/C=N\c2ccccc2Cl)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000408968370 533484969 /nfs/dbraw/zinc/48/49/69/533484969.db2.gz YENKZEKLRRCYAW-CFRMEGHHSA-N -1 0 395.842 5.376 40 30 GKEBRM Cc1c(/N=C\c2ccc3c(ccn3Cc3cccc(F)c3)c2)cccc1C(=O)[O-] ZINC000409240869 533706696 /nfs/dbraw/zinc/70/66/96/533706696.db2.gz QIPWXQYKAZNPJF-WGARJPEWSA-N -1 0 386.426 5.586 40 30 GKEBRM Cc1ccc(/N=C/c2ccc(OCc3ccccc3)c(C(=O)[O-])c2)cc1Cl ZINC000409208132 534252054 /nfs/dbraw/zinc/25/20/54/534252054.db2.gz BEIZFWFCHKKIHI-ZMOGYAJESA-N -1 0 379.843 5.676 40 30 GKEBRM CC(=O)c1ccc(/N=C(\C)c2c([O-])c3ccccc3n(-c3ccccc3)c2=O)cc1 ZINC000100643613 518296556 /nfs/dbraw/zinc/29/65/56/518296556.db2.gz LQQGJFYWTTWKSN-WGOQTCKBSA-N -1 0 396.446 5.040 40 30 GKEBRM C/C(=N\c1ccc(Cl)cc1)c1c([O-])c2ccccc2n(-c2ccccc2)c1=O ZINC000100643584 518472152 /nfs/dbraw/zinc/47/21/52/518472152.db2.gz IPTNBUQIDYAMDV-MFKUBSTISA-N -1 0 388.854 5.490 40 30 GKEBRM CCCCCC/C=C\CCCCCCCC(=O)OC[C@H]1CC[P@](=O)([O-])O1 ZINC000064859256 519947071 /nfs/dbraw/zinc/94/70/71/519947071.db2.gz IAGUMCXYAAGWJD-QULHZPMSSA-N -1 0 388.485 5.761 40 30 in-vitro GKEBRM CCCCCCCCCCOc1ccc(/N=C/c2ccc(C(=O)[O-])cc2)cc1F ZINC000059663937 520021815 /nfs/dbraw/zinc/02/18/15/520021815.db2.gz IJDQKVXBMUBICR-NLRVBDNBSA-N -1 0 399.506 6.794 40 30 GKEBRM CCCCCCCCOc1ccc(/N=C/c2ccc(C(=O)[O-])cc2)cc1OC ZINC000059663967 520043172 /nfs/dbraw/zinc/04/31/72/520043172.db2.gz HLSTYKPVWHPAFD-JJIBRWJFSA-N -1 0 383.488 5.883 40 30 GKEBRM Cc1cccc(/N=C/c2cc(Br)c([O-])c(Br)c2)c1C ZINC000409200121 534578488 /nfs/dbraw/zinc/57/84/88/534578488.db2.gz GUFMFLNDQUMCLZ-QGMBQPNBSA-N -1 0 383.083 5.285 40 30 GKEBRM CCc1ccc2oc(-c3cc(/N=C/c4ccc([N+](=O)[O-])cc4)ccc3[O-])nc2c1 ZINC000102868311 524061046 /nfs/dbraw/zinc/06/10/46/524061046.db2.gz HPHNHRZLSQLOTM-YDZHTSKRSA-N -1 0 387.395 5.422 40 30 GKEBRM O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C\c1cc(Cl)c([O-])c(Cl)c1 ZINC000408530125 534783133 /nfs/dbraw/zinc/78/31/33/534783133.db2.gz KTZMDJTVNBGUGT-QPEQYQDCSA-N -1 0 399.686 5.244 40 30 GKEBRM Cc1cc([N+](=O)[O-])cc(/C=N/c2ccc(-c3nc4ccccc4s3)cc2)c1[O-] ZINC000016269585 525556230 /nfs/dbraw/zinc/55/62/30/525556230.db2.gz UTSODLVWCAIESI-WSDLNYQXSA-N -1 0 389.436 5.636 40 30 GKEBRM O=[N+]([O-])c1ccc(Sc2ccc(/N=C/c3cc([N+](=O)[O-])ccc3[O-])cc2)cc1 ZINC000409095708 534883335 /nfs/dbraw/zinc/88/33/35/534883335.db2.gz IHCPKCKFZVFQIR-UDWIEESQSA-N -1 0 395.396 5.110 40 30 GKEBRM CC(C)(C)[C@@H]1CCc2c(C#N)c(/N=C/c3cc([N+](=O)[O-])ccc3[O-])sc2C1 ZINC000409081456 526673258 /nfs/dbraw/zinc/67/32/58/526673258.db2.gz PFKVQMFJTBCNHM-XIJPWPHISA-N -1 0 383.473 5.135 40 30 GKEBRM C=CCc1cc(/C=N/c2ccc([C@H](C)CC)cc2)cc(OC)c1OCC(=O)[O-] ZINC000408854524 527229429 /nfs/dbraw/zinc/22/94/29/527229429.db2.gz HIEAZMZKRPHJPV-HUSFYUSLSA-N -1 0 381.472 5.151 40 30 GKEBRM O=[N+]([O-])c1cc(Br)c([O-])c(/C=N\c2ccc(Cl)c(Cl)c2)c1 ZINC000096544463 527327294 /nfs/dbraw/zinc/32/72/94/527327294.db2.gz IXPVPSQGKFDLQE-FMQZQXMHSA-N -1 0 390.020 5.120 40 30 GKEBRM [O-]/N=C\c1cc(Br)ccc1OCc1ccc(Cl)cc1Cl ZINC000100250123 527589699 /nfs/dbraw/zinc/58/96/99/527589699.db2.gz XWUJKIWEJJFRCN-WSVATBPTSA-N -1 0 375.049 5.143 40 30 GKEBRM CCCCCCCCCCCCCCSC/C(=N\[O-])c1cc(C)ccc1O ZINC000100933972 528123859 /nfs/dbraw/zinc/12/38/59/528123859.db2.gz QCNORQGDFRXGQW-ZNTNEXAZSA-N -1 0 393.637 7.313 40 30 GKEBRM CCOc1ccc(-n2c(C)cc(/C=N\c3cc(C(=O)[O-])ccc3C)c2C)cc1 ZINC000409186383 528358505 /nfs/dbraw/zinc/35/85/05/528358505.db2.gz BFZYOSCBRSHQRJ-OYKKKHCWSA-N -1 0 376.456 5.250 40 30 GKEBRM CCOc1ccc(-n2c(C)cc(/C=N/c3cc(C(=O)[O-])ccc3Cl)c2C)cc1 ZINC000409184759 528358642 /nfs/dbraw/zinc/35/86/42/528358642.db2.gz MYEJOARIZLGLPL-ZMOGYAJESA-N -1 0 396.874 5.595 40 30 GKEBRM CCOc1cccc(/N=C\c2cc(C)n(-c3ccc(C(=O)[O-])c(Cl)c3)c2C)c1 ZINC000408842641 528627721 /nfs/dbraw/zinc/62/77/21/528627721.db2.gz BKJJNJIFGBEDAT-CFRMEGHHSA-N -1 0 396.874 5.595 40 30 GKEBRM C[C@@H]1CC(C)(C)N(C)c2cc(Cl)c(C=[NH+][N-]c3ccc(C(=O)[O-])cc3)cc21 ZINC000208249514 570255207 /nfs/dbraw/zinc/25/52/07/570255207.db2.gz CDPOQTXZGMZOAY-OTTIKCOKSA-N -1 0 385.895 5.206 40 30 GKEBRM [O-]c1cc(/N=N/c2ccccc2)ccc1/C=N/N=C1/C[C@@H](c2ccccc2)N=N1 ZINC000006530072 570276870 /nfs/dbraw/zinc/27/68/70/570276870.db2.gz GKBOKPIRBDNFBV-ZQHMUTGJSA-N -1 0 382.427 6.137 40 30 GKEBRM CCn1c2ccccc2c2cc(C=Nn3c(=S)[n-]nc3-c3ccccc3)ccc21 ZINC000002349539 570283926 /nfs/dbraw/zinc/28/39/26/570283926.db2.gz XNQFSPSPIVINEQ-IWIPYMOSSA-N -1 0 397.507 5.618 40 30 GKEBRM CCCCCCCCCCCCCCCc1cc(O)ccc1S(=O)(=O)[O-] ZINC000104321765 570301179 /nfs/dbraw/zinc/30/11/79/570301179.db2.gz WPAPMBOMLGJWMJ-UHFFFAOYSA-N -1 0 384.582 6.273 40 30 GKEBRM CCCCCCCCCCCCCC/C(=N\OCc1ccccc1)C(=O)[O-] ZINC000104331136 570301608 /nfs/dbraw/zinc/30/16/08/570301608.db2.gz NDYJLBCXPSZLJJ-ZNTNEXAZSA-N -1 0 375.553 6.735 40 30 GKEBRM CC(C)(C)c1ccc(-c2n[n-]c(=S)n2N=Cc2c(F)cccc2Cl)cc1 ZINC000004480047 570377411 /nfs/dbraw/zinc/37/74/11/570377411.db2.gz ZCCZZDMVFOBRAM-JJFYIABZSA-N -1 0 388.899 5.580 40 30 GKEBRM CC(C)C1=C[C@@]23CC[C@H]4[C@](C)(C(=O)[O-])CCC[C@]4(C)[C@@H]2C[C@@H]1[C@H](C#N)[C@@H]3C#N ZINC000004720789 570397515 /nfs/dbraw/zinc/39/75/15/570397515.db2.gz ASMKAMXVVIUEAB-FABYUYBMSA-N -1 0 380.532 5.176 40 30 GKEBRM S=c1[n-]nc(C2CCCCC2)n1N=Cc1ccc(OCc2ccccc2)cc1 ZINC000005543467 570444650 /nfs/dbraw/zinc/44/46/50/570444650.db2.gz OGBFWWWIFVISIH-HAHDFKILSA-N -1 0 392.528 5.450 40 30 GKEBRM Oc1ccc(Br)cc1/C=N/c1ccc(N2CCCCC2)c(Cl)c1 ZINC000005571603 570446813 /nfs/dbraw/zinc/44/68/13/570446813.db2.gz IHWCFWXSCHUEAH-CIAFOILYSA-N -1 0 393.712 5.549 40 30 GKEBRM CC(C)C(=O)Nc1cccc(/N=C/c2cc(Cl)cc(Br)c2[O-])c1 ZINC000005841280 570458611 /nfs/dbraw/zinc/45/86/11/570458611.db2.gz PACSHJZSRNDUJV-AWQFTUOYSA-N -1 0 395.684 5.153 40 30 GKEBRM CCc1ccc(-n2c(C)cc(/C=N\c3ccc(Cl)c(C(=O)[O-])c3)c2C)cc1 ZINC000408760563 570470331 /nfs/dbraw/zinc/47/03/31/570470331.db2.gz AWHYXSBBXJQFSL-CFRMEGHHSA-N -1 0 380.875 5.759 40 30 GKEBRM Cc1cc2c(cc1C=[NH+][N-]c1ccc(C(=O)[O-])cc1)[C@H](C)CC(C)(C)N2C(C)C ZINC000223595941 570473719 /nfs/dbraw/zinc/47/37/19/570473719.db2.gz TVYCLMSNKXHJSK-YMKHCOABSA-N -1 0 393.531 5.640 40 30 GKEBRM CCOc1ccc(C=C2SC(=N)C(c3nccs3)=C2[O-])c2ccccc12 ZINC000136210692 570495590 /nfs/dbraw/zinc/49/55/90/570495590.db2.gz YOKDBJOFUHPTBZ-IZDDVYCDSA-N -1 0 380.494 5.113 40 30 GKEBRM O=C([O-])CSc1nc2ccc(/N=C/c3c(O)ccc4ccccc43)cc2s1 ZINC000006886025 570498229 /nfs/dbraw/zinc/49/82/29/570498229.db2.gz ABRPVMIZAFWMHC-UFFVCSGVSA-N -1 0 394.477 5.082 40 30 GKEBRM O=C([O-])c1ccc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@H]4C=CC[C@H]43)cc2)cc1 ZINC000408933950 570506803 /nfs/dbraw/zinc/50/68/03/570506803.db2.gz CKMHAQDGYASKAT-FCLXTIGESA-N -1 0 394.474 5.962 40 30 GKEBRM Cc1cc(/C=N/c2ccc(C#N)cc2)c(C)n1-c1ccc(Cl)c(C(=O)[O-])c1 ZINC000408936072 570509554 /nfs/dbraw/zinc/50/95/54/570509554.db2.gz FGGOKXBECPINQH-WYMPLXKRSA-N -1 0 377.831 5.068 40 30 GKEBRM Cc1ccc(-c2nc3ccccc3[nH]2)cc1/N=C/c1cc([N+](=O)[O-])cc(C)c1[O-] ZINC000035189663 570550858 /nfs/dbraw/zinc/55/08/58/570550858.db2.gz LWSNIFGJAGOCTF-FSJBWODESA-N -1 0 386.411 5.211 40 30 GKEBRM Cc1[n-]n(-c2cccc(Cl)c2)c(=O)c1C=Nc1sc2ccccc2c1C#N ZINC000100931060 570578309 /nfs/dbraw/zinc/57/83/09/570578309.db2.gz ZWWMSOMIGJRVFQ-GZTJUZNOSA-N -1 0 392.871 5.145 40 30 GKEBRM CSc1ccccc1/N=C/c1cc(C)n(-c2ccc(C(=O)[O-])c(Cl)c2)c1C ZINC000059249753 570652570 /nfs/dbraw/zinc/65/25/70/570652570.db2.gz NALULOFJPXSTIW-FSJBWODESA-N -1 0 398.915 5.918 40 30 GKEBRM O=[N+]([O-])c1ccc([O-])c(/C=N/c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1 ZINC000059386220 570655677 /nfs/dbraw/zinc/65/56/77/570655677.db2.gz VNYDDEDMNRCFBR-ZVHZXABRSA-N -1 0 376.456 5.519 40 30 GKEBRM CC(=O)c1ccc(N=Cc2cc(C)n(-c3ccc(Cl)c(C(=O)[O-])c3)c2C)cc1 ZINC000408936903 570687261 /nfs/dbraw/zinc/68/72/61/570687261.db2.gz GIXUGJLZKXTAKZ-WYMPLXKRSA-N -1 0 394.858 5.399 40 30 GKEBRM CC(C)(C)c1ccc(/N=C\c2cc(Br)cc([N+](=O)[O-])c2[O-])cc1 ZINC000409102758 570737335 /nfs/dbraw/zinc/73/73/35/570737335.db2.gz TYJLWJNBDGKVFR-GRSHGNNSSA-N -1 0 377.238 5.111 40 30 GKEBRM CC(=[NH+][N-]c1ccc(C(=O)[O-])cc1)c1ccc2c(c1)Nc1ccccc1S2 ZINC000015952539 570909348 /nfs/dbraw/zinc/90/93/48/570909348.db2.gz MHGPTWIKWPWDAJ-QRVIBDJDSA-N -1 0 375.453 5.429 40 30 GKEBRM O=[N+]([O-])c1cc(Cc2ccccc2Cl)cc(/C=N/c2ccc(F)cc2)c1[O-] ZINC000016450161 570925558 /nfs/dbraw/zinc/92/55/58/570925558.db2.gz LPCZUJPRWNQMTQ-FSJBWODESA-N -1 0 384.794 5.434 40 30 GKEBRM O=C([O-])c1ccc(-c2ccc(/C=C3\Sc4ccccc4C3=O)o2)cc1Cl ZINC000212466557 570941756 /nfs/dbraw/zinc/94/17/56/570941756.db2.gz ZIOMQVRMJBCIHQ-ZDLGFXPLSA-N -1 0 382.824 5.628 40 30 GKEBRM N#Cc1ccccc1-c1ccc(/C=C(\Sc2nc3ccccc3o2)C(=O)[O-])o1 ZINC000211508574 570957355 /nfs/dbraw/zinc/95/73/55/570957355.db2.gz VKIMQRRZSWFBMP-ODLFYWEKSA-N -1 0 388.404 5.177 40 30 GKEBRM O=C([O-])c1ccc(Cn2cc(/C=N\c3ccc(Cl)cc3)c3ccccc32)o1 ZINC000408545441 231056365 /nfs/dbraw/zinc/05/63/65/231056365.db2.gz YTZZQJBMPIYWFK-KSEXSDGBSA-N -1 0 378.815 5.385 40 30 GKEBRM O=C([O-])c1ccc(Cn2cc(/C=N/c3cccc4ccccc43)c3ccccc32)o1 ZINC000408542703 231056531 /nfs/dbraw/zinc/05/65/31/231056531.db2.gz NJSISMYQPXTJKN-VULFUBBASA-N -1 0 394.430 5.885 40 30 GKEBRM O=C([O-])c1ccc(Cn2cc(/C=N/c3cccc(Cl)c3)c3ccccc32)o1 ZINC000408541287 231055374 /nfs/dbraw/zinc/05/53/74/231055374.db2.gz FRSXMZGOWXTOHZ-FOKLQQMPSA-N -1 0 378.815 5.385 40 30 GKEBRM O=C([O-])c1ccccc1-c1ccc(/C=N/c2c(-c3ccco3)nc3ccccn32)o1 ZINC000408721789 231105685 /nfs/dbraw/zinc/10/56/85/231105685.db2.gz YNWTVLOCFAUYHF-ZVHZXABRSA-N -1 0 397.390 5.303 40 30 GKEBRM Cc1cc(/C=N\c2ccccc2Cl)c(C)n1-c1ccc(C(=O)[O-])c(Cl)c1 ZINC000408851823 231121467 /nfs/dbraw/zinc/12/14/67/231121467.db2.gz AGFMPRJBYUVMEP-KSEXSDGBSA-N -1 0 387.266 5.850 40 30 GKEBRM Cc1ccc(-c2ccc(/C=N\c3ccc(Br)cc3C)o2)cc1C(=O)[O-] ZINC000408857300 231122322 /nfs/dbraw/zinc/12/23/22/231122322.db2.gz LSXJFFQBOZHMKH-JJFYIABZSA-N -1 0 398.256 5.775 40 30 GKEBRM Cc1cc(/C=N\c2cccc([N+](=O)[O-])c2)c(C)n1-c1ccc(C(=O)[O-])c(Cl)c1 ZINC000408857828 231123032 /nfs/dbraw/zinc/12/30/32/231123032.db2.gz MTVCNZMXPQQLRL-JJFYIABZSA-N -1 0 397.818 5.105 40 30 GKEBRM Cc1cc(/C=N/c2ccc([N+](=O)[O-])cc2C)c(C)n1-c1ccc(C(=O)[O-])cc1C ZINC000408910060 231128953 /nfs/dbraw/zinc/12/89/53/231128953.db2.gz IXXQVBQLONLYIW-FSJBWODESA-N -1 0 391.427 5.068 40 30 GKEBRM Cc1cc(/C=N\c2ccc(C)c([N+](=O)[O-])c2)c(C)n1-c1ccc(C(=O)[O-])cc1C ZINC000408912520 231129473 /nfs/dbraw/zinc/12/94/73/231129473.db2.gz HZZHJAFIZFWSAT-FMCGGJTJSA-N -1 0 391.427 5.068 40 30 GKEBRM Cc1cc(/C=N/c2cccc(Cl)c2C)c(C)n1-c1ccc(C(=O)[O-])cc1C ZINC000408911904 231129498 /nfs/dbraw/zinc/12/94/98/231129498.db2.gz OVCBCGQLEPMGLT-WYMPLXKRSA-N -1 0 380.875 5.813 40 30 GKEBRM Cc1cc(/C=N/c2ccccc2[S-])c(C)n1-c1ccc(Br)cc1 ZINC000408786814 231114573 /nfs/dbraw/zinc/11/45/73/231114573.db2.gz WGMKYTMHFIBQSK-CIAFOILYSA-N -1 0 385.330 5.896 40 30 GKEBRM Cc1cc(C(=O)[O-])ccc1-c1ccc(/C=N/c2ccc(Nc3ccccc3)cc2)o1 ZINC000408960781 231135773 /nfs/dbraw/zinc/13/57/73/231135773.db2.gz IXKJRLAEBHYKEQ-WGOQTCKBSA-N -1 0 396.446 6.447 40 30 GKEBRM O=C([O-])c1ccc(COc2ccccc2/C=N\c2ccc3ccccc3c2)cc1 ZINC000408960559 231136211 /nfs/dbraw/zinc/13/62/11/231136211.db2.gz MSSYINXARAINEG-QQXSKIMKSA-N -1 0 381.431 5.868 40 30 GKEBRM O=C([O-])c1ccc(COc2ccccc2/C=N\c2ccc(Cl)cc2O)cc1 ZINC000408960438 231136526 /nfs/dbraw/zinc/13/65/26/231136526.db2.gz LSRYZQKYWXJIDZ-FMCGGJTJSA-N -1 0 381.815 5.073 40 30 GKEBRM CCOc1ccccc1/N=C\c1ccccc1OCc1ccc(C(=O)[O-])cc1 ZINC000408959880 231134910 /nfs/dbraw/zinc/13/49/10/231134910.db2.gz HJBCUQZJEOEEGT-IWIPYMOSSA-N -1 0 375.424 5.113 40 30 GKEBRM O=C([O-])c1ccc(COc2ccc3ccccc3c2/C=N/c2ccccc2)cc1 ZINC000409199342 231178426 /nfs/dbraw/zinc/17/84/26/231178426.db2.gz BQJUCDMTFIXCNM-WGOQTCKBSA-N -1 0 381.431 5.868 40 30 GKEBRM Cc1ccc(/N=C/c2cc(Cl)ccc2OCc2ccc(C(=O)[O-])cc2)cc1C ZINC000409212386 231181209 /nfs/dbraw/zinc/18/12/09/231181209.db2.gz LSRWUGFNENCJLK-DHRITJCHSA-N -1 0 393.870 5.985 40 30 GKEBRM Cc1cc(C(=O)[O-])ccc1/N=C\c1ccc2c(ccn2Cc2cccc(F)c2)c1 ZINC000409233887 231183934 /nfs/dbraw/zinc/18/39/34/231183934.db2.gz ULDBPSDHKBPGPZ-WGARJPEWSA-N -1 0 386.426 5.586 40 30 GKEBRM Cc1ccc(-c2ccc(/C=N/c3cccc(C(=O)[O-])c3)o2)c(Br)c1 ZINC000409241995 231186609 /nfs/dbraw/zinc/18/66/09/231186609.db2.gz ZSJYXXRIOKVBCF-SRZZPIQSSA-N -1 0 384.229 5.466 40 30 GKEBRM COc1cc(/C=N/c2ccccc2SC)ccc1OCc1ccc(C(=O)[O-])o1 ZINC000409386247 231199183 /nfs/dbraw/zinc/19/91/83/231199183.db2.gz RQWGMAPALRNFDY-WSDLNYQXSA-N -1 0 397.452 5.038 40 30 GKEBRM CCc1ccccc1/N=C/c1ccc(OCc2ccc(C(=O)[O-])cc2)c(OC)c1 ZINC000408968416 529564174 /nfs/dbraw/zinc/56/41/74/529564174.db2.gz YSHLXXHNTKGZOV-MFKUBSTISA-N -1 0 389.451 5.285 40 30 GKEBRM CCc1ccc(/N=C/c2cccc(OC)c2OCc2ccc(C(=O)[O-])cc2)cc1 ZINC000409188870 529589507 /nfs/dbraw/zinc/58/95/07/529589507.db2.gz HBGNOAZMVMBFBJ-MFKUBSTISA-N -1 0 389.451 5.285 40 30 GKEBRM CCc1ccc(/N=C/c2cc(C)n(-c3ccc(Cl)c(C(=O)[O-])c3)c2C)cc1 ZINC000408940981 529588937 /nfs/dbraw/zinc/58/89/37/529588937.db2.gz JFALCQBHILXGLG-ZMOGYAJESA-N -1 0 380.875 5.759 40 30 GKEBRM CCc1ccc2oc(-c3cc(/N=C\c4cccc(OC)c4O)ccc3[O-])nc2c1 ZINC000100929922 529731773 /nfs/dbraw/zinc/73/17/73/529731773.db2.gz IAHSRJQCARUBRI-CFRMEGHHSA-N -1 0 388.423 5.228 40 30 GKEBRM CCc1cccc(C)c1-n1c(C)cc(/C=N/c2cc(C(=O)[O-])ccc2Cl)c1C ZINC000408845097 529733659 /nfs/dbraw/zinc/73/36/59/529733659.db2.gz FESVYTBBNJPQTC-DHRITJCHSA-N -1 0 394.902 6.067 40 30 GKEBRM Cc1cccc(-c2nc3cc(/N=C/c4cc(C)cc([N+](=O)[O-])c4[O-])ccc3o2)c1 ZINC000003162657 203987272 /nfs/dbraw/zinc/98/72/72/203987272.db2.gz JRVVZLXWODDOIZ-FSJBWODESA-N -1 0 387.395 5.476 40 30 GKEBRM O=C1C(=O)C(CCCc2ccc(Oc3ccccc3)cc2)=C([O-])c2ccccc21 ZINC000004353005 204040921 /nfs/dbraw/zinc/04/09/21/204040921.db2.gz AYLGFEXRWQBSQE-UHFFFAOYSA-N -1 0 384.431 5.693 40 30 GKEBRM N#Cc1ccc(-c2ccc(Cl)cc2)nc1S[C@H](C(=O)[O-])c1ccccc1 ZINC000012249766 204387436 /nfs/dbraw/zinc/38/74/36/204387436.db2.gz QUAKZEOSMGQMMK-SFHVURJKSA-N -1 0 380.856 5.192 40 30 GKEBRM Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C=Nc1sc2ccccc2c1C#N ZINC000100931063 211395095 /nfs/dbraw/zinc/39/50/95/211395095.db2.gz KCLSFUJJEYXHGO-XDHOZWIPSA-N -1 0 386.480 5.108 40 30 GKEBRM [O-]c1c(Cl)cc(Cl)cc1/C=N/c1nc(-c2ccc(Cl)cc2)cs1 ZINC000018154938 207093679 /nfs/dbraw/zinc/09/36/79/207093679.db2.gz HVLNNMDDKZEBPZ-IFRROFPPSA-N -1 0 383.687 6.227 40 30 GKEBRM Cc1c(C#N)c2nc3ccccc3n2c(O)c1N=Nc1cc(-c2ccccc2)n[nH]1 ZINC000101629869 208395444 /nfs/dbraw/zinc/39/54/44/208395444.db2.gz XCQZHOLZEAKCNI-BYYHNAKLSA-N -1 0 393.410 5.179 40 30 GKEBRM CCc1ccc(/N=C2/NC(=O)/C(=C/c3cc(Cl)c([O-])c(Cl)c3)S2)cc1 ZINC000005529335 220879981 /nfs/dbraw/zinc/87/99/81/220879981.db2.gz IVJIHNOZKVJPEN-DHDCSXOGSA-N -1 0 393.295 5.153 40 30 GKEBRM COc1cccc(/C=N/c2ccc(C)cc2)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409189673 533390234 /nfs/dbraw/zinc/39/02/34/533390234.db2.gz MRHBRLVWSPPDJF-ZVHZXABRSA-N -1 0 375.424 5.031 40 30 GKEBRM COc1cccc(/C=N/c2ccc(Oc3ccccc3)cc2)c1O[C@H](C)C(=O)[O-] ZINC000409222865 533390345 /nfs/dbraw/zinc/39/03/45/533390345.db2.gz XXDSJZIEIAEZNH-DTVDJLOLSA-N -1 0 391.423 5.090 40 30 GKEBRM COc1cccc(/C=N\c2ccccc2Cl)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409187214 533391056 /nfs/dbraw/zinc/39/10/56/533391056.db2.gz NNDCTKRFMCOLQX-CFRMEGHHSA-N -1 0 395.842 5.376 40 30 GKEBRM COc1ccc(C/N=C\c2cc(C)n(-c3ccc(C(=O)[O-])c(Cl)c3)c2C)cc1 ZINC000408855819 533421480 /nfs/dbraw/zinc/42/14/80/533421480.db2.gz FPWHSNJVFMAVFN-CFRMEGHHSA-N -1 0 396.874 5.073 40 30 GKEBRM COc1cc(/C=N/c2ccc(C(C)C)cc2)ccc1OCc1ccc(C(=O)[O-])o1 ZINC000409385414 533483380 /nfs/dbraw/zinc/48/33/80/533483380.db2.gz LGTJWHMPPXPCPD-ZMOGYAJESA-N -1 0 393.439 5.439 40 30 GKEBRM COc1cc(/C=N\c2ccc(C)cc2C)ccc1OCc1cccc(C(=O)[O-])c1 ZINC000408852883 533484295 /nfs/dbraw/zinc/48/42/95/533484295.db2.gz NXMMCWALUZJHNT-QFEZKATASA-N -1 0 389.451 5.340 40 30 GKEBRM COc1cc(/C=N\c2ccccc2C)ccc1OCc1cccc(C(=O)[O-])c1 ZINC000408857885 533484689 /nfs/dbraw/zinc/48/46/89/533484689.db2.gz PIVVFMSDQPEWTP-OYKKKHCWSA-N -1 0 375.424 5.031 40 30 GKEBRM COc1ccc(Cl)cc1/N=C/c1ccccc1OCc1ccc(C(=O)[O-])cc1 ZINC000408960038 533836080 /nfs/dbraw/zinc/83/60/80/533836080.db2.gz IIFRBYOFMQQIRG-ZMOGYAJESA-N -1 0 395.842 5.376 40 30 GKEBRM Cc1c(Cl)cccc1/N=C/c1cn(Cc2ccc(C(=O)[O-])o2)c2ccccc12 ZINC000408541473 533875872 /nfs/dbraw/zinc/87/58/72/533875872.db2.gz CUPCYJDXLNRNQL-BHGWPJFGSA-N -1 0 392.842 5.693 40 30 GKEBRM Cc1c(Cl)cccc1/N=C\c1cccc(OCc2ccc(C(=O)[O-])cc2)c1 ZINC000409203430 533876286 /nfs/dbraw/zinc/87/62/86/533876286.db2.gz XCFBVGPQBOOACO-CFRMEGHHSA-N -1 0 379.843 5.676 40 30 GKEBRM COC(=O)c1ccc(Cl)c(/N=C/c2ccc(-c3ccc(C(=O)[O-])cc3C)o2)c1 ZINC000408960596 534158952 /nfs/dbraw/zinc/15/89/52/534158952.db2.gz HCMXOBSPNOIYRM-FOKLQQMPSA-N -1 0 397.814 5.144 40 30 GKEBRM Cc1ccc(/N=C/c2ccccc2OCc2ccc(C(=O)[O-])cc2)cc1Cl ZINC000408959695 534252084 /nfs/dbraw/zinc/25/20/84/534252084.db2.gz DJHSBASMMJYHOU-ZMOGYAJESA-N -1 0 379.843 5.676 40 30 GKEBRM Cc1ccc(/N=C/c2cn(Cc3ccc(C(=O)[O-])o3)c3ccccc23)cc1Cl ZINC000408541687 534252117 /nfs/dbraw/zinc/25/21/17/534252117.db2.gz HGWATRVRURUXAE-BHGWPJFGSA-N -1 0 392.842 5.693 40 30 GKEBRM CCCCCCCCCCCCCCCCCCCCCC[C@H](O)C(=O)[O-] ZINC000059968330 519995305 /nfs/dbraw/zinc/99/53/05/519995305.db2.gz MSUOLNSQHLHDAS-QHCPKHFHSA-N -1 0 384.645 7.644 40 30 endogenous,in-man GKEBRM CCCCCCCCCCOc1ccc(/N=C/c2ccc(C(=O)[O-])cc2)c(C)c1 ZINC000059663964 520021106 /nfs/dbraw/zinc/02/11/06/520021106.db2.gz XBAZONCMWUSGQP-LGUFXXKBSA-N -1 0 395.543 6.963 40 30 GKEBRM CCCCCCCCCCS(=O)(=O)c1nc(-c2ccccc2Cl)n[n-]1 ZINC000097965961 520023363 /nfs/dbraw/zinc/02/33/63/520023363.db2.gz WGYPTWVHNJKMDL-UHFFFAOYSA-N -1 0 383.945 5.040 40 30 GKEBRM CCCCCCCCCOc1ccc(/N=C/c2ccc(C(=O)[O-])cc2)c(C)c1 ZINC000059663959 520030322 /nfs/dbraw/zinc/03/03/22/520030322.db2.gz XQKLPNXWFCQGEO-XIEYBQDHSA-N -1 0 381.516 6.573 40 30 GKEBRM CCCCCCCCOc1ccc(C(=O)Oc2ccc(O)c(C(=O)[O-])c2)cc1 ZINC000059608501 520043217 /nfs/dbraw/zinc/04/32/17/520043217.db2.gz RTTSPDXJBJOFQT-UHFFFAOYSA-N -1 0 386.444 5.049 40 30 GKEBRM O=C([O-])c1cc(/N=C\c2cc(C34CC5CC(CC(C5)C3)C4)ccc2O)ccc1O ZINC000409077943 534541391 /nfs/dbraw/zinc/54/13/91/534541391.db2.gz GMDRNCILYBAHDZ-MXAYSNPKSA-N -1 0 391.467 5.014 40 30 GKEBRM O=C([O-])c1cccc(/N=C/c2cc(C34CC5CC(CC(C5)C3)C4)ccc2O)c1 ZINC000409090118 534548338 /nfs/dbraw/zinc/54/83/38/534548338.db2.gz LCPRJFRMQHQFQX-AFUMVMLFSA-N -1 0 375.468 5.309 40 30 GKEBRM O=C([O-])c1cccc(-n2cccc2/C=N/c2ccc(Oc3ccccc3)cc2)c1 ZINC000409096309 534548040 /nfs/dbraw/zinc/54/80/40/534548040.db2.gz KLZSWZRATWILAD-KOEQRZSOSA-N -1 0 382.419 5.718 40 30 GKEBRM Cc1cccc(/N=C/c2cc(Cl)ccc2OCc2ccc(C(=O)[O-])cc2)c1C ZINC000409214104 534578174 /nfs/dbraw/zinc/57/81/74/534578174.db2.gz VZHGQXCCTCSCAA-DHRITJCHSA-N -1 0 393.870 5.985 40 30 GKEBRM COc1ccc(/C(=N\[O-])[C@@H](c2ccc(OC)cc2)C(Cl)(Cl)Cl)cc1 ZINC000016955372 523357112 /nfs/dbraw/zinc/35/71/12/523357112.db2.gz VSRPXVYUPJAQCY-JJTVEENBSA-N -1 0 388.678 5.036 40 30 GKEBRM COc1ccc(CSC(=S)[N-]c2ccc(Cl)c(C(F)(F)F)c2)cc1 ZINC000006411219 524122436 /nfs/dbraw/zinc/12/24/36/524122436.db2.gz PCDLCPXKJFVDIG-UHFFFAOYSA-N -1 0 391.867 6.218 40 30 GKEBRM CC(C)(C)c1ccc(/N=C\c2ccccc2OCc2ccc(C(=O)[O-])cc2)cc1 ZINC000408859015 526760708 /nfs/dbraw/zinc/76/07/08/526760708.db2.gz VBPQWBVFAFVFTL-QQXSKIMKSA-N -1 0 387.479 6.012 40 30 GKEBRM CC(C)(C)c1ccc(/N=C\c2cc([N+](=O)[O-])cc(Br)c2[O-])cc1 ZINC000409104128 526760953 /nfs/dbraw/zinc/76/09/53/526760953.db2.gz DXEDSRZRQPUMGH-GRSHGNNSSA-N -1 0 377.238 5.111 40 30 GKEBRM CCOc1ccc(/N=C\c2cccc(OCc3ccc(C(=O)[O-])cc3)c2)cc1 ZINC000409202376 528374910 /nfs/dbraw/zinc/37/49/10/528374910.db2.gz SDADQKQOMMPVAM-IWIPYMOSSA-N -1 0 375.424 5.113 40 30 GKEBRM CC[C@H](C)c1ccc(/N=C/c2ccccc2OCc2ccc(C(=O)[O-])cc2)cc1 ZINC000408959631 529273878 /nfs/dbraw/zinc/27/38/78/529273878.db2.gz CGOSBWRNQGVEMF-PMFZIYJTSA-N -1 0 387.479 6.228 40 30 GKEBRM CC[C@@H](C)N1C(=O)/C(=C\c2ccc(C(=O)[O-])cc2)S/C1=N\c1ccc(C)cc1 ZINC000408916072 529349947 /nfs/dbraw/zinc/34/99/47/529349947.db2.gz ULCNMHJGGIMOKU-BMTLBDRPSA-N -1 0 394.496 5.096 40 30 GKEBRM C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)/C(=C/C(F)(F)F)C[C@@]43C)[C@@H]1CC[C@@H]2C(=O)[O-] ZINC000118923586 570367963 /nfs/dbraw/zinc/36/79/63/570367963.db2.gz GQVSUOMNKPEXIZ-MRCPDMDYSA-N -1 0 398.465 5.398 40 30 GKEBRM O=C([O-])c1ccc(-c2ccc(/C=C3/Sc4ccccc4C3=O)o2)cc1Cl ZINC000004474876 570376602 /nfs/dbraw/zinc/37/66/02/570376602.db2.gz ZIOMQVRMJBCIHQ-VCHYOVAHSA-N -1 0 382.824 5.628 40 30 GKEBRM Cc1ccc(-c2ccc(/C=N/c3ccc(Cl)c([N+](=O)[O-])c3)o2)cc1C(=O)[O-] ZINC000004482541 570377710 /nfs/dbraw/zinc/37/77/10/570377710.db2.gz WHRLUUAYFPJVOJ-UFFVCSGVSA-N -1 0 384.775 5.265 40 30 GKEBRM C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)/C(=C\C(F)(F)F)C[C@@]43C)[C@@H]1CC[C@@H]2C(=O)[O-] ZINC000004720704 570397495 /nfs/dbraw/zinc/39/74/95/570397495.db2.gz GQVSUOMNKPEXIZ-AGXJKPRRSA-N -1 0 398.465 5.398 40 30 GKEBRM Cc1cc(/C=N/c2cc(C(=O)[O-])ccc2Cl)c(C)n1-c1cccc([N+](=O)[O-])c1 ZINC000408773741 570406966 /nfs/dbraw/zinc/40/69/66/570406966.db2.gz TUAFTYCHJXFTOG-SSDVNMTOSA-N -1 0 397.818 5.105 40 30 GKEBRM O=C(/C(=N\N=C/c1cc(Cl)cc(Cl)c1[O-])c1ccccc1)c1ccccc1 ZINC000025693211 570418313 /nfs/dbraw/zinc/41/83/13/570418313.db2.gz YKJLNWKJYMGYQV-YZZGAWCKSA-N -1 0 397.261 5.405 40 30 GKEBRM CC(C)(C)c1cc2oc3c(c2c(/C=N/c2ccc(Cl)cn2)c1O)CCCC3 ZINC000005726726 570453665 /nfs/dbraw/zinc/45/36/65/570453665.db2.gz GONUEMQXXGXMAW-BRJLIKDPSA-N -1 0 382.891 6.114 40 30 GKEBRM CC(C)N1c2ccc(C=[NH+][N-]c3ccc(C(=O)[O-])cc3)cc2[C@@H](C)CC1(C)C ZINC000223547753 570470768 /nfs/dbraw/zinc/47/07/68/570470768.db2.gz RHOZIQGYULTGMN-SGMWPGOQSA-N -1 0 379.504 5.331 40 30 GKEBRM CCN1c2cc(C)c(C=[NH+][N-]c3ccc(C(=O)[O-])cc3)cc2[C@@H](C)CC1(C)C ZINC000223576074 570472374 /nfs/dbraw/zinc/47/23/74/570472374.db2.gz JXVNSACVOUZEET-SGMWPGOQSA-N -1 0 379.504 5.251 40 30 GKEBRM Cc1cc2c(cc1C=[NH+][N-]c1ccc(C(=O)[O-])cc1)[C@@H](C)CC(C)(C)N2C(C)C ZINC000223595890 570473629 /nfs/dbraw/zinc/47/36/29/570473629.db2.gz TVYCLMSNKXHJSK-MQKZQLNTSA-N -1 0 393.531 5.640 40 30 GKEBRM O=[N+]([O-])c1cc(/N=C/c2cc(Cl)cc(Cl)c2[O-])ccc1N1CCCCC1 ZINC000006815571 570494885 /nfs/dbraw/zinc/49/48/85/570494885.db2.gz ZYWDUOFGORVPFY-SRZZPIQSSA-N -1 0 394.258 5.348 40 30 GKEBRM N=C1SC(=Cc2ccc(OCc3ccccc3)cc2)C([O-])=C1c1nccs1 ZINC000136204915 570495456 /nfs/dbraw/zinc/49/54/56/570495456.db2.gz OSVBKNKNEZYJEN-NQQPCKHTSA-N -1 0 392.505 5.140 40 30 GKEBRM Cc1cc(/C=N/c2ccccc2C(C)C)c(C)n1-c1ccc(Cl)c(C(=O)[O-])c1 ZINC000408933635 570507019 /nfs/dbraw/zinc/50/70/19/570507019.db2.gz BQLNREDMSBDRLE-DHRITJCHSA-N -1 0 394.902 6.320 40 30 GKEBRM Cc1cc(/C=N/c2cccc(Cl)c2)c(C)n1-c1ccc(C(=O)[O-])c(Cl)c1 ZINC000059303461 570655077 /nfs/dbraw/zinc/65/50/77/570655077.db2.gz GDXFVMCNFVPNBI-FOKLQQMPSA-N -1 0 387.266 5.850 40 30 GKEBRM CC(=O)c1cccc(N=Cc2cc(C)n(-c3ccc(C(=O)[O-])c(Cl)c3)c2C)c1 ZINC000059303254 570655146 /nfs/dbraw/zinc/65/51/46/570655146.db2.gz XNSFCIZGKMOWGN-WYMPLXKRSA-N -1 0 394.858 5.399 40 30 GKEBRM CCCOc1ccc(C(F)(F)F)cc1/N=C/c1cc(Cl)cc(Cl)c1[O-] ZINC000059475451 570657801 /nfs/dbraw/zinc/65/78/01/570657801.db2.gz OORKGRKTKSCWBO-NUGSKGIGSA-N -1 0 392.204 6.257 40 30 GKEBRM O=[N+]([O-])c1cc(C(F)(F)F)ccc1NN=Cc1cc(Cl)cc(Cl)c1[O-] ZINC000005943825 570736690 /nfs/dbraw/zinc/73/66/90/570736690.db2.gz VZICKTHQKGUPOQ-CGOBSMCZSA-N -1 0 394.136 5.072 40 30 GKEBRM Cc1ccc2nc(-c3ccc(C)c(/N=C\c4cc([N+](=O)[O-])ccc4[O-])c3)oc2c1 ZINC000016348516 570922863 /nfs/dbraw/zinc/92/28/63/570922863.db2.gz KOWDFHZSKLWFGL-FMCGGJTJSA-N -1 0 387.395 5.476 40 30 GKEBRM CC[C@@H](C)Oc1c(Cl)cc(/C=N\c2cc(C(=O)[O-])ccc2C)cc1OC ZINC000409382475 529378845 /nfs/dbraw/zinc/37/88/45/529378845.db2.gz MSUXFRNDSLXZSS-MYSNOUKZSA-N -1 0 375.852 5.283 40 30 GKEBRM CC[C@@H](C)Oc1c(Cl)cc(/C=N/c2cccc(C(=O)[O-])c2C)cc1OC ZINC000409374882 529379011 /nfs/dbraw/zinc/37/90/11/529379011.db2.gz AWILFGCAAYFJOP-VTGBELTLSA-N -1 0 375.852 5.283 40 30 GKEBRM Cc1cc(/N=C/c2cn(Cc3ccc(C(=O)[O-])o3)c3ccccc23)ccc1F ZINC000408540688 231054856 /nfs/dbraw/zinc/05/48/56/231054856.db2.gz AYKLRWIYXJNVJM-BHGWPJFGSA-N -1 0 376.387 5.179 40 30 GKEBRM O=C([O-])c1ccc(-c2ccc(/C=N/c3c(-c4ccco4)nc4ccccn43)o2)cc1 ZINC000408721343 231104465 /nfs/dbraw/zinc/10/44/65/231104465.db2.gz PKIGCJAHFGQZLL-ZVHZXABRSA-N -1 0 397.390 5.303 40 30 GKEBRM COc1cc(/C=N/c2cccc(Cl)c2)ccc1OCc1cccc(C(=O)[O-])c1 ZINC000408843242 231120523 /nfs/dbraw/zinc/12/05/23/231120523.db2.gz CUYXKOZLDPJRAC-ZMOGYAJESA-N -1 0 395.842 5.376 40 30 GKEBRM Cc1ccc(/N=C\c2ccc(-c3ccc(C)c(C(=O)[O-])c3)o2)c(Br)c1 ZINC000408852880 231121620 /nfs/dbraw/zinc/12/16/20/231121620.db2.gz NWQJTYLVCITZOD-JJFYIABZSA-N -1 0 398.256 5.775 40 30 GKEBRM Cc1cc(/N=C/c2ccc(-c3ccc(C)c(C(=O)[O-])c3)o2)ccc1Br ZINC000408853269 231121980 /nfs/dbraw/zinc/12/19/80/231121980.db2.gz QMXQEGFZUDJDDQ-SSDVNMTOSA-N -1 0 398.256 5.775 40 30 GKEBRM Cc1cc(/C=N\c2ccc(Cl)cc2)c(C)n1-c1ccc(C(=O)[O-])c(Cl)c1 ZINC000408857912 231122777 /nfs/dbraw/zinc/12/27/77/231122777.db2.gz NOAKLEQRHBOYQG-KSEXSDGBSA-N -1 0 387.266 5.850 40 30 GKEBRM C[C@H](Oc1ccc(/C=N\c2ccc(-c3cc4ccccc4o3)cc2)cc1)C(=O)[O-] ZINC000408955438 231135039 /nfs/dbraw/zinc/13/50/39/231135039.db2.gz YDVQFKMUNUSTNN-GMQKBEEJSA-N -1 0 385.419 5.702 40 30 GKEBRM O=C([O-])c1ccc(COc2ccccc2/C=N/c2cccc3ccccc32)cc1 ZINC000408962263 231136153 /nfs/dbraw/zinc/13/61/53/231136153.db2.gz XTOYWABQKVUYDQ-WGOQTCKBSA-N -1 0 381.431 5.868 40 30 GKEBRM Cc1cc(C(=O)[O-])ccc1-c1ccc(/C=N/c2cccc(Br)c2)o1 ZINC000408960347 231136256 /nfs/dbraw/zinc/13/62/56/231136256.db2.gz FDIWROGBRCQYFH-SRZZPIQSSA-N -1 0 384.229 5.466 40 30 GKEBRM Cc1cc(/C=N\c2ccc(N(C)C)cc2)c(C)n1-c1ccc(Cl)c(C(=O)[O-])c1 ZINC000408942715 231133650 /nfs/dbraw/zinc/13/36/50/231133650.db2.gz LATFKCWXIAAJNT-CFRMEGHHSA-N -1 0 395.890 5.262 40 30 GKEBRM Cc1cc(/C=N\c2ccc(C)cc2C)c(C)n1-c1ccc(Cl)c(C(=O)[O-])c1 ZINC000408946705 231133653 /nfs/dbraw/zinc/13/36/53/231133653.db2.gz PLCUBXMLYIXGID-MSXFZWOLSA-N -1 0 380.875 5.813 40 30 GKEBRM Cc1cc(/C=N\c2ccc([N+](=O)[O-])cc2)c(C)n1-c1ccc(Cl)c(C(=O)[O-])c1 ZINC000408939897 231133703 /nfs/dbraw/zinc/13/37/03/231133703.db2.gz IVDBWQJIPYLJCJ-JJFYIABZSA-N -1 0 397.818 5.105 40 30 GKEBRM Cc1cc(/C=N\c2ccccc2Cl)c(C)n1-c1ccc(Cl)c(C(=O)[O-])c1 ZINC000408950682 231133892 /nfs/dbraw/zinc/13/38/92/231133892.db2.gz UCTGZTGKCONAGR-KSEXSDGBSA-N -1 0 387.266 5.850 40 30 GKEBRM Cc1ccc(Cl)cc1/N=C\c1cccc(OCc2ccc(C(=O)[O-])cc2)c1 ZINC000409218138 231182185 /nfs/dbraw/zinc/18/21/85/231182185.db2.gz YWHWUPXFCGSAKP-CFRMEGHHSA-N -1 0 379.843 5.676 40 30 GKEBRM Cc1ccc(Sc2ccc(/C=N/c3cc(C(=O)[O-])ccc3Cl)cc2)cc1 ZINC000409233967 231184011 /nfs/dbraw/zinc/18/40/11/231184011.db2.gz IUVXQBHKGZVUJH-YDZHTSKRSA-N -1 0 381.884 6.248 40 30 GKEBRM O=C([O-])c1ccc(-n2cccc2/C=N/c2ccc(Nc3ccccc3)cc2)cc1 ZINC000409231999 231184663 /nfs/dbraw/zinc/18/46/63/231184663.db2.gz MNJNAADAEJJZKC-KOEQRZSOSA-N -1 0 381.435 5.670 40 30 GKEBRM Cc1ccc(Oc2ccc(/N=C/c3cccn3-c3ccc(C(=O)[O-])cc3)cc2)cc1 ZINC000409239191 231185478 /nfs/dbraw/zinc/18/54/78/231185478.db2.gz GWNAPGMEMPHEBY-YZSQISJMSA-N -1 0 396.446 6.027 40 30 GKEBRM Cc1ccc(-c2ccc(/C=N\c3cc(C(=O)[O-])ccc3C)o2)c(Br)c1 ZINC000409247554 231187329 /nfs/dbraw/zinc/18/73/29/231187329.db2.gz IFOBSIKFCKZGFY-JJFYIABZSA-N -1 0 398.256 5.775 40 30 GKEBRM Cc1cc(/C=N\c2ccccc2O)c(C)n1-c1sc2c(c1C(=O)[O-])CCCC2 ZINC000409385145 231199659 /nfs/dbraw/zinc/19/96/59/231199659.db2.gz ICJNOSQJBDIYSZ-FMCGGJTJSA-N -1 0 394.496 5.189 40 30 GKEBRM CCc1ccccc1/N=C/c1cccc(OC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409186443 529563683 /nfs/dbraw/zinc/56/36/83/529563683.db2.gz CAVPIKYKODGOLC-MFKUBSTISA-N -1 0 389.451 5.285 40 30 GKEBRM CCc1ccc(-n2c(C)cc(/C=N/c3cc(C(=O)[O-])ccc3Cl)c2C)cc1 ZINC000408753465 529579904 /nfs/dbraw/zinc/57/99/04/529579904.db2.gz ACASKTLVLRLICF-ZMOGYAJESA-N -1 0 380.875 5.759 40 30 GKEBRM CCc1ccc(/N=C/c2cc(C)n(-c3ccc(C(=O)[O-])c(Cl)c3)c2C)cc1 ZINC000059302930 529589172 /nfs/dbraw/zinc/58/91/72/529589172.db2.gz OWAQTLVQDYXPRM-ZMOGYAJESA-N -1 0 380.875 5.759 40 30 GKEBRM CCc1cccc(C)c1-n1c(C)cc(/C=N\c2ccc(Cl)c(C(=O)[O-])c2)c1C ZINC000408959628 529733824 /nfs/dbraw/zinc/73/38/24/529733824.db2.gz CGCIKMSBXHXJFL-MXAYSNPKSA-N -1 0 394.902 6.067 40 30 GKEBRM Cc1ccc(-c2nc3cc(/N=C/c4cccc([N+](=O)[O-])c4[O-])ccc3o2)c(C)c1 ZINC000003043330 209408181 /nfs/dbraw/zinc/40/81/81/209408181.db2.gz OYJVTEKGHYHDRQ-FSJBWODESA-N -1 0 387.395 5.476 40 30 GKEBRM CC(C)(C)c1cc(/C=N/c2cc(Cl)c([O-])c(Cl)c2)cc(C(C)(C)C)c1O ZINC000002573127 209369530 /nfs/dbraw/zinc/36/95/30/209369530.db2.gz RGFJPZOGXLLJLK-BHGWPJFGSA-N -1 0 394.342 6.750 40 30 GKEBRM N#Cc1c(/N=C/c2ccc(-c3cccc(C(=O)[O-])c3)o2)sc2c1CCCC2 ZINC000000809161 209267575 /nfs/dbraw/zinc/26/75/75/209267575.db2.gz FDFMVUVIGFNELB-FSJBWODESA-N -1 0 376.437 5.207 40 30 GKEBRM O=[N+]([O-])c1cccc(/C=N/c2cc(C(F)(F)F)ccc2N2CCCCC2)c1[O-] ZINC000005390755 204131040 /nfs/dbraw/zinc/13/10/40/204131040.db2.gz XDFXRIGZYLMQQN-FSJBWODESA-N -1 0 393.365 5.060 40 30 GKEBRM COc1cccc(/C=N\c2cccc(C)c2)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409187070 533390310 /nfs/dbraw/zinc/39/03/10/533390310.db2.gz LOKHAZVKYNXOHJ-OYKKKHCWSA-N -1 0 375.424 5.031 40 30 GKEBRM COc1cccc(/C=N\c2ccc(Cl)cc2)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409185306 533390387 /nfs/dbraw/zinc/39/03/87/533390387.db2.gz WOURBKLZCRWODS-CFRMEGHHSA-N -1 0 395.842 5.376 40 30 GKEBRM COc1cccc(/C=N/c2cccc(Cl)c2)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409188486 533390431 /nfs/dbraw/zinc/39/04/31/533390431.db2.gz ZSUOXBGGTOXXTM-ZMOGYAJESA-N -1 0 395.842 5.376 40 30 GKEBRM COc1cccc(/N=C/c2cc(C)n(-c3ccc(Cl)c(C(=O)[O-])c3)c2C)c1 ZINC000408955574 533390690 /nfs/dbraw/zinc/39/06/90/533390690.db2.gz YOEMOGABMINJMN-FSJBWODESA-N -1 0 382.847 5.205 40 30 GKEBRM COc1cc(/C=N/c2ccc(C)c(C)c2)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000408968291 533482637 /nfs/dbraw/zinc/48/26/37/533482637.db2.gz XYPJKLWJXRFMRX-AFUMVMLFSA-N -1 0 389.451 5.340 40 30 GKEBRM COc1cc(/C=N\c2cc(C)ccc2C)ccc1OCc1cccc(C(=O)[O-])c1 ZINC000408820055 533484033 /nfs/dbraw/zinc/48/40/33/533484033.db2.gz UUISNTPQPJAWCI-QFEZKATASA-N -1 0 389.451 5.340 40 30 GKEBRM COC(=O)c1ccc(-n2c(C)cc(/C=N/c3ccccc3[S-])c2C)c(C)c1 ZINC000408931521 533954240 /nfs/dbraw/zinc/95/42/40/533954240.db2.gz MRWDZDPAUCPRAI-YDZHTSKRSA-N -1 0 378.497 5.228 40 30 GKEBRM Cc1cc(/C=N/c2ccc(F)c(C)c2)c(C)n1-c1ccc(Cl)c(C(=O)[O-])c1 ZINC000408942787 534016275 /nfs/dbraw/zinc/01/62/75/534016275.db2.gz LGSHSOWMOHPWLK-BHGWPJFGSA-N -1 0 384.838 5.644 40 30 GKEBRM Cc1cc(/C=N/c2ccc(Cl)c(C(=O)[O-])c2)c(C)n1-c1cc(C)cc(C)c1 ZINC000100116614 534016666 /nfs/dbraw/zinc/01/66/66/534016666.db2.gz VJAOFPZREKGCMH-WYMPLXKRSA-N -1 0 380.875 5.813 40 30 GKEBRM Cc1cc(/C=N/c2ccc(Cl)c(C(=O)[O-])c2)c(C)n1-c1cccc([N+](=O)[O-])c1 ZINC000100116602 534016823 /nfs/dbraw/zinc/01/68/23/534016823.db2.gz JBBLAGWGYQLMMX-SSDVNMTOSA-N -1 0 397.818 5.105 40 30 GKEBRM Cc1cc(/C=N/c2ccc(C(C)C)cc2)c(C)n1-c1ccc(Cl)c(C(=O)[O-])c1 ZINC000408956845 534017211 /nfs/dbraw/zinc/01/72/11/534017211.db2.gz ZURQQFZOPCJDLQ-DHRITJCHSA-N -1 0 394.902 6.320 40 30 GKEBRM Cc1cc(/C=N/c2ccc(C)c(C)c2)c(C)n1-c1ccc(C(=O)[O-])c(Cl)c1 ZINC000408850718 534017224 /nfs/dbraw/zinc/01/72/24/534017224.db2.gz CYSFTYQCVPQABT-WYMPLXKRSA-N -1 0 380.875 5.813 40 30 GKEBRM C/C(=N\c1cccc(Cl)c1)c1c([O-])c2ccccc2n(-c2ccccc2)c1=O ZINC000100643581 518474245 /nfs/dbraw/zinc/47/42/45/518474245.db2.gz WYXPIPKQFMFWOA-MFKUBSTISA-N -1 0 388.854 5.490 40 30 GKEBRM CCCCCCCC/C=C\CCCCCCCC(=O)NCCS(=O)(=O)[O-] ZINC000059696282 519969553 /nfs/dbraw/zinc/96/95/53/519969553.db2.gz KOGRJTUIKPMZEJ-KTKRTIGZSA-N -1 0 389.602 5.028 40 30 in-vitro GKEBRM CCCCCCCCCCCC1=C([O-])C(Nc2c(C)cccc2C)=CC(=O)C1=O ZINC000085340902 519985691 /nfs/dbraw/zinc/98/56/91/519985691.db2.gz RSZYLCHAJLMPHE-QLYXXIJNSA-N -1 0 397.559 7.134 40 30 biogenic,in-vitro GKEBRM CCCCCCCCCCCC1=C([O-])C(=O)C=C(NCCc2ccccc2)C1=O ZINC000100393410 519986727 /nfs/dbraw/zinc/98/67/27/519986727.db2.gz HJIKTVPEZAEHRZ-UHFFFAOYSA-N -1 0 397.559 5.587 40 30 biogenic,in-vitro GKEBRM CCCCCCCCCCC[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)F ZINC000100494979 520015514 /nfs/dbraw/zinc/01/55/14/520015514.db2.gz LPRIRBYFWTWHQE-UHFFFAOYSA-N -1 0 399.366 5.804 40 30 GKEBRM CCCOC(=O)c1ccc(/N=C/c2cc(Cl)cc(Br)c2[O-])cc1 ZINC000019596763 520221500 /nfs/dbraw/zinc/22/15/00/520221500.db2.gz MKRJXXNNWQSXSU-KEBDBYFISA-N -1 0 396.668 5.126 40 30 GKEBRM CCN(CC)c1ccc(/N=C/c2cc(Cl)cc([N+](=O)[O-])c2[O-])c(Cl)c1 ZINC000055117121 520884779 /nfs/dbraw/zinc/88/47/79/520884779.db2.gz QIHSWCKPEALCCG-KEBDBYFISA-N -1 0 382.247 5.204 40 30 GKEBRM CCc1ccc2oc(-c3cc(/N=C/c4ccc(Cl)cc4)ccc3[O-])nc2c1 ZINC000102868329 524060653 /nfs/dbraw/zinc/06/06/53/524060653.db2.gz QFTPAFMPMVOUFJ-ZMOGYAJESA-N -1 0 376.843 6.167 40 30 GKEBRM Cc1cc(/C=N\c2ccc(Cl)cc2O)c(C)n1-c1ccc(C(=O)[O-])cc1C ZINC000015013619 526097385 /nfs/dbraw/zinc/09/73/85/526097385.db2.gz BLWGUAFUHKKRKS-KSEXSDGBSA-N -1 0 382.847 5.210 40 30 GKEBRM [O-]c1ccc(/N=C\c2ccc(-c3ccccc3)o2)cc1-c1nc2ccccc2o1 ZINC000005604540 526341912 /nfs/dbraw/zinc/34/19/12/526341912.db2.gz VHUWLUDBMYFZGD-MYYYXRDXSA-N -1 0 380.403 6.211 40 30 GKEBRM O=C([O-])c1ccccc1-c1ccc(/C=N/NCc2c(Cl)cccc2Cl)o1 ZINC000009196387 526395883 /nfs/dbraw/zinc/39/58/83/526395883.db2.gz WXPMCWNQOHTJSQ-LSHDLFTRSA-N -1 0 389.238 5.075 40 30 GKEBRM CCCCC(N=Nc1nc2ccccc2s1)N=Nc1ccc(C(=O)[O-])cc1 ZINC000004866212 528079300 /nfs/dbraw/zinc/07/93/00/528079300.db2.gz NJLCFCYGDXBEER-CDFBMQFCSA-N -1 0 381.461 5.694 40 30 GKEBRM CC1=CC(C)(C)N(C(C)C)c2ccc(C=[NH+][N-]c3ccc(C(=O)[O-])cc3)cc21 ZINC000223479952 528095960 /nfs/dbraw/zinc/09/59/60/528095960.db2.gz QKGCQNFKIJYCEA-OYKKKHCWSA-N -1 0 377.488 5.241 40 30 GKEBRM CCN(CC)c1ccc(-n2c(C)cc(/C=N/c3ccc(C(=O)[O-])cc3)c2C)cc1 ZINC000408913455 528291938 /nfs/dbraw/zinc/29/19/38/528291938.db2.gz UUMIVTNQEDJLHG-PCLIKHOPSA-N -1 0 389.499 5.389 40 30 GKEBRM CCCCc1ccc(/N=C/c2cc([N+](=O)[O-])cc(Br)c2[O-])cc1 ZINC000409099268 529019067 /nfs/dbraw/zinc/01/90/67/529019067.db2.gz PTULJLMSVPIQOM-YBFXNURJSA-N -1 0 377.238 5.156 40 30 GKEBRM CC[C@H](C)Oc1c(Cl)cc(/C=N/c2cccc(C(=O)[O-])c2C)cc1OC ZINC000409374881 529186495 /nfs/dbraw/zinc/18/64/95/529186495.db2.gz AWILFGCAAYFJOP-JHAVZTMOSA-N -1 0 375.852 5.283 40 30 GKEBRM CC[C@H](C)c1ccc(/N=C/c2cc(Br)cc([N+](=O)[O-])c2[O-])cc1 ZINC000409121221 529273836 /nfs/dbraw/zinc/27/38/36/529273836.db2.gz XIPPUGKDGRRDGV-VSMYLPJWSA-N -1 0 377.238 5.327 40 30 GKEBRM CC[C@H](C)c1ccc(/N=C/c2cc([N+](=O)[O-])cc(Br)c2[O-])cc1 ZINC000409068386 529273950 /nfs/dbraw/zinc/27/39/50/529273950.db2.gz RCFRJZVKEHCHCD-VSMYLPJWSA-N -1 0 377.238 5.327 40 30 GKEBRM CCCCCCCCCCCCCCS(=O)(=O)NCCCCCC(=O)[O-] ZINC000100922037 570279277 /nfs/dbraw/zinc/27/92/77/570279277.db2.gz PWFGIIAMKRIHBK-UHFFFAOYSA-N -1 0 391.618 5.252 40 30 GKEBRM S=c1[n-]nc(C2CCCCC2)n1N=Cc1c2ccccc2cc2ccccc21 ZINC000002335530 570283373 /nfs/dbraw/zinc/28/33/73/570283373.db2.gz TXGKXBYXNQLSSL-IWIPYMOSSA-N -1 0 386.524 6.177 40 30 GKEBRM [O-]c1c(Cl)cc(Cl)cc1/C=N\c1cccc2c(-c3ccccc3)ccnc12 ZINC000104212331 570299504 /nfs/dbraw/zinc/29/95/04/570299504.db2.gz ZLLMKXDQRLPXBW-ZMFRSBBQSA-N -1 0 393.273 6.665 40 30 GKEBRM CCCCCCCCCCCCCC/C(=N/OCc1ccccc1)C(=O)[O-] ZINC000104331140 570301626 /nfs/dbraw/zinc/30/16/26/570301626.db2.gz NDYJLBCXPSZLJJ-GYHWCHFESA-N -1 0 375.553 6.735 40 30 GKEBRM N#Cc1c2c(sc1NC(=O)c1ncoc1-c1ccc3ccccc3c1)CCCC2 ZINC000005002074 570393884 /nfs/dbraw/zinc/39/38/84/570393884.db2.gz GGOOPTGZHPCARO-UHFFFAOYSA-N -1 0 399.475 5.559 40 30 GKEBRM O=[N+]([O-])c1cccc(/C=N/c2ccc3oc(-c4ccc(Cl)cc4)nc3c2)c1[O-] ZINC000005511407 570443462 /nfs/dbraw/zinc/44/34/62/570443462.db2.gz PXSSPUFWBFGLAR-SSDVNMTOSA-N -1 0 393.786 5.513 40 30 GKEBRM Cc1cc(/C=N/c2cccc(C(=O)[O-])c2C)c(C)n1-c1ccc(C(C)(C)C)cc1 ZINC000144020939 570466254 /nfs/dbraw/zinc/46/62/54/570466254.db2.gz HANOGDDLRVDXJS-CVKSISIWSA-N -1 0 388.511 6.149 40 30 GKEBRM Cc1cc2c(cc1C=[NH+][N-]c1ccc(C(=O)[O-])cc1)C(C)=CC(C)(C)N2C(C)C ZINC000223506216 570469184 /nfs/dbraw/zinc/46/91/84/570469184.db2.gz WFTWXWIFFQHIFF-QFEZKATASA-N -1 0 391.515 5.550 40 30 GKEBRM Cc1ccc2oc(-c3ccc(C)c(/N=C\c4cccc([N+](=O)[O-])c4[O-])c3)nc2c1 ZINC000006216598 570472174 /nfs/dbraw/zinc/47/21/74/570472174.db2.gz JIEREVHGPWPPAW-FMCGGJTJSA-N -1 0 387.395 5.476 40 30 GKEBRM [O-]c1c(Cl)cc(Br)cc1/C=N/c1ccccc1N1CCCCC1 ZINC000006615552 570484853 /nfs/dbraw/zinc/48/48/53/570484853.db2.gz YBJGJPKITOCBEV-CIAFOILYSA-N -1 0 393.712 5.549 40 30 GKEBRM Cc1cc(/C=N/c2cc(-c3nc4ccccc4[nH]3)ccc2C)c([O-])c([N+](=O)[O-])c1 ZINC000006622093 570485255 /nfs/dbraw/zinc/48/52/55/570485255.db2.gz AQTOBHBJVIICTL-FSJBWODESA-N -1 0 386.411 5.211 40 30 GKEBRM Cc1ccc2nc(/N=C/c3cc(Cl)cc(Br)c3[O-])sc2c1 ZINC000000826463 570485489 /nfs/dbraw/zinc/48/54/89/570485489.db2.gz JZHNAMUCGMPRNT-CNHKJKLMSA-N -1 0 381.682 5.477 40 30 GKEBRM Cc1cc(C=C2SC(=N)C(c3nccs3)=C2[O-])c(C)n1-c1ccc(F)cc1 ZINC000135887557 570492961 /nfs/dbraw/zinc/49/29/61/570492961.db2.gz BYNTXENZCWQUGO-GRXGRPPOSA-N -1 0 397.500 5.108 40 30 GKEBRM CCOc1ccc2ccccc2c1C=C1SC(=N)C(c2nccs2)=C1[O-] ZINC000137430912 570500537 /nfs/dbraw/zinc/50/05/37/570500537.db2.gz SHTQKLJHUJKUKX-IZDDVYCDSA-N -1 0 380.494 5.113 40 30 GKEBRM O=C([O-])c1ccc(Cl)c(/N=C/c2cccn2-c2cccc(C(F)(F)F)c2)c1 ZINC000408933098 570506380 /nfs/dbraw/zinc/50/63/80/570506380.db2.gz HLOWYLIUGBOCIS-BHGWPJFGSA-N -1 0 392.764 5.598 40 30 GKEBRM CCOc1ccc(C=Nn2c(=S)[n-]nc2-c2ccc(C(C)(C)C)cc2)cc1 ZINC000002361438 570543601 /nfs/dbraw/zinc/54/36/01/570543601.db2.gz RNPNZCALEQUMML-HMAPJEAMSA-N -1 0 380.517 5.186 40 30 GKEBRM Cc1c(Br)c(/C=N/c2ccccc2[S-])c(C)n1-c1ccccc1 ZINC000059104121 570649712 /nfs/dbraw/zinc/64/97/12/570649712.db2.gz GCPUDRLDDYQBSR-CIAFOILYSA-N -1 0 385.330 5.896 40 30 GKEBRM CCOc1cccc(/N=C\c2cc(C)n(-c3ccc(Cl)c(C(=O)[O-])c3)c2C)c1 ZINC000408937598 570687311 /nfs/dbraw/zinc/68/73/11/570687311.db2.gz GZDOTGGHERBONB-CFRMEGHHSA-N -1 0 396.874 5.595 40 30 GKEBRM Cc1ccccc1Oc1ccc(/N=C/c2cccn2-c2cccc(C(=O)[O-])c2)cc1 ZINC000409102566 570698784 /nfs/dbraw/zinc/69/87/84/570698784.db2.gz DHXRFVPZRATNCH-YZSQISJMSA-N -1 0 396.446 6.027 40 30 GKEBRM Cc1ccc(/N=C/c2cc(Br)c([O-])c(Br)c2)cc1C ZINC000003024832 570723134 /nfs/dbraw/zinc/72/31/34/570723134.db2.gz NZONJNXZENSCOU-QGMBQPNBSA-N -1 0 383.083 5.285 40 30 GKEBRM Cc1ccc(/N=C/c2cc(Br)c([O-])c(Br)c2)c(C)c1 ZINC000005542263 570733457 /nfs/dbraw/zinc/73/34/57/570733457.db2.gz SLNXDPKGZWNRAU-QGMBQPNBSA-N -1 0 383.083 5.285 40 30 GKEBRM CCCC(=O)Nc1ccc(Cl)c(/N=C/c2cc(Cl)cc(Cl)c2[O-])c1 ZINC000006263824 570740268 /nfs/dbraw/zinc/74/02/68/570740268.db2.gz QCVPRHKIOGDIJT-ZVBGSRNCSA-N -1 0 385.678 5.842 40 30 GKEBRM CC[C@@H](C)Oc1c(Cl)cc(/C=N/c2cc(C(=O)[O-])ccc2Cl)cc1OC ZINC000409385171 529378654 /nfs/dbraw/zinc/37/86/54/529378654.db2.gz GJIBUEVXEOAWNT-WMJRALALSA-N -1 0 396.270 5.628 40 30 GKEBRM CCOc1ccccc1/N=C\c1cn(Cc2ccc(C(=O)[O-])o2)c2ccccc12 ZINC000408541249 231054867 /nfs/dbraw/zinc/05/48/67/231054867.db2.gz FOWLPLKURPKEEU-CFRMEGHHSA-N -1 0 388.423 5.130 40 30 GKEBRM CSc1ccccc1/N=C/c1cn(Cc2ccc(C(=O)[O-])o2)c2ccccc12 ZINC000408542139 231055322 /nfs/dbraw/zinc/05/53/22/231055322.db2.gz HKLZPJVCUCKUMN-FSJBWODESA-N -1 0 390.464 5.453 40 30 GKEBRM COc1ccc(Oc2ccc(/N=C/c3ccc(O[C@@H](C)C(=O)[O-])cc3)cc2)cc1 ZINC000408852000 231121521 /nfs/dbraw/zinc/12/15/21/231121521.db2.gz PDGGIEDEBPMVAT-WTJYETQFSA-N -1 0 391.423 5.090 40 30 GKEBRM COc1cc(/C=N/c2ccc(C)cc2)ccc1OCc1cccc(C(=O)[O-])c1 ZINC000408857400 231123061 /nfs/dbraw/zinc/12/30/61/231123061.db2.gz UWEHGQFYGYSKEJ-ZVHZXABRSA-N -1 0 375.424 5.031 40 30 GKEBRM Cc1cc(Br)ccc1/N=C\c1ccc(-c2ccc(C(=O)[O-])cc2C)o1 ZINC000408962724 231136574 /nfs/dbraw/zinc/13/65/74/231136574.db2.gz TXVQRKLLYPZDBG-JJFYIABZSA-N -1 0 398.256 5.775 40 30 GKEBRM Cc1cc(/C=N\c2cc(C(=O)[O-])ccc2C)c(C)n1-c1ccc2ncccc2c1 ZINC000408967442 231137862 /nfs/dbraw/zinc/13/78/62/231137862.db2.gz RLPHZQOZLPBISO-WGARJPEWSA-N -1 0 383.451 5.400 40 30 GKEBRM COc1cc(/C=N/c2cccc(Cl)c2)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000408967206 231137975 /nfs/dbraw/zinc/13/79/75/231137975.db2.gz QRWHKRRBRMDMRA-ZMOGYAJESA-N -1 0 395.842 5.376 40 30 GKEBRM Cc1cc(/C=N/c2ccc3ncccc3c2)c(C)n1-c1ccc(C(=O)[O-])cc1C ZINC000408914537 231130611 /nfs/dbraw/zinc/13/06/11/231130611.db2.gz QIPUYWNPNCJLCJ-VULFUBBASA-N -1 0 383.451 5.400 40 30 GKEBRM O=[N+]([O-])c1cc(Br)c([O-])c(/C=N\c2ccc(Cl)cc2Cl)c1 ZINC000409069947 231153953 /nfs/dbraw/zinc/15/39/53/231153953.db2.gz BRWBXZNFVBDSCX-FMQZQXMHSA-N -1 0 390.020 5.120 40 30 GKEBRM Cc1cc(C(=O)[O-])ccc1/N=C/c1ccc(Sc2ccc(Cl)cc2)cc1 ZINC000409067299 231154208 /nfs/dbraw/zinc/15/42/08/231154208.db2.gz CGRRUYXLRDTALG-YDZHTSKRSA-N -1 0 381.884 6.248 40 30 GKEBRM O=[N+]([O-])c1cc(Br)c([O-])c(/C=N/c2ccc(-c3ccccc3)cc2)c1 ZINC000409100460 231160126 /nfs/dbraw/zinc/16/01/26/231160126.db2.gz NPRSDEVWXVHSCG-CIAFOILYSA-N -1 0 397.228 5.481 40 30 GKEBRM O=[N+]([O-])c1cccc(/C=N/c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1[O-] ZINC000409104161 231161829 /nfs/dbraw/zinc/16/18/29/231161829.db2.gz FXXTUNWKLPTUQR-ZVHZXABRSA-N -1 0 376.456 5.519 40 30 GKEBRM Cc1ccc(C(=O)[O-])cc1/N=C/c1ccc2c(ccn2Cc2cccc(F)c2)c1 ZINC000409234306 231184474 /nfs/dbraw/zinc/18/44/74/231184474.db2.gz KTUNBYDAARESQU-VULFUBBASA-N -1 0 386.426 5.586 40 30 GKEBRM Cc1ccc(-c2ccc(/C=N/c3ccc(C(=O)[O-])cc3)o2)c(Br)c1 ZINC000409242703 231186213 /nfs/dbraw/zinc/18/62/13/231186213.db2.gz XTLIQCCNGRXKEY-SRZZPIQSSA-N -1 0 384.229 5.466 40 30 GKEBRM N#Cc1c(/N=C/c2ccc([O-])c([N+](=O)[O-])c2)oc(-c2ccco2)c1-c1ccco1 ZINC000409384233 231198443 /nfs/dbraw/zinc/19/84/43/231198443.db2.gz CJCSSLFOZSOZIC-SSDVNMTOSA-N -1 0 389.323 5.036 40 30 GKEBRM Cc1cc(/C=N\c2cccc(O)c2)c(C)n1-c1sc2c(c1C(=O)[O-])CCCC2 ZINC000409386740 231199772 /nfs/dbraw/zinc/19/97/72/231199772.db2.gz RSKNJJIJVGZVLO-FMCGGJTJSA-N -1 0 394.496 5.189 40 30 GKEBRM COc1cc(/C=N/c2cccc(Cl)c2C)ccc1OCc1ccc(C(=O)[O-])o1 ZINC000409386592 231199891 /nfs/dbraw/zinc/19/98/91/231199891.db2.gz VKAXUGWLYMAHFU-FOKLQQMPSA-N -1 0 399.830 5.278 40 30 GKEBRM CCc1ccccc1-n1c(C)cc(/C=N/c2cc(C(=O)[O-])ccc2Cl)c1C ZINC000408963941 529558800 /nfs/dbraw/zinc/55/88/00/529558800.db2.gz BGKRPBKWRKPUFO-ZMOGYAJESA-N -1 0 380.875 5.759 40 30 GKEBRM CCc1ccccc1-n1c(C)cc(/C=N\c2ccc(Cl)c(C(=O)[O-])c2)c1C ZINC000408964757 529558838 /nfs/dbraw/zinc/55/88/38/529558838.db2.gz DTRWMAREWUEIED-CFRMEGHHSA-N -1 0 380.875 5.759 40 30 GKEBRM CC[C@H](C)N1C(=O)/C(=C\c2ccc(C(=O)[O-])cc2)S/C1=N\c1ccc(C)cc1 ZINC000408916073 529695654 /nfs/dbraw/zinc/69/56/54/529695654.db2.gz ULCNMHJGGIMOKU-XQJJTOTJSA-N -1 0 394.496 5.096 40 30 GKEBRM CC(C)C1=C[C@@]23CC[C@@H]4[C@](C)(C(=O)[O-])CCC[C@]4(C)[C@@H]2C[C@@H]1[C@H](C#N)[C@@H]3C#N ZINC000004720790 209516360 /nfs/dbraw/zinc/51/63/60/209516360.db2.gz ASMKAMXVVIUEAB-VGLUQBGISA-N -1 0 380.532 5.176 40 30 GKEBRM Cc1cc(/C=N/c2ccc(Cl)cc2O)c(C)n1-c1ccc(C(=O)[O-])cc1C ZINC000001101711 212216549 /nfs/dbraw/zinc/21/65/49/212216549.db2.gz BLWGUAFUHKKRKS-FOKLQQMPSA-N -1 0 382.847 5.210 40 30 GKEBRM Cc1ccc(NN=Cc2ccc(-c3ccc(Cl)c(C(=O)[O-])c3)o2)cc1Cl ZINC000005173488 204116174 /nfs/dbraw/zinc/11/61/74/204116174.db2.gz FZOKBYHCDDINQT-LSHDLFTRSA-N -1 0 389.238 5.706 40 30 GKEBRM COc1ccc(/N=C/c2cc(Cl)cc(Cl)c2[O-])cc1Br ZINC000006736680 204197386 /nfs/dbraw/zinc/19/73/86/204197386.db2.gz DYAVGDRVWAGPJY-CNHKJKLMSA-N -1 0 375.049 5.221 40 30 GKEBRM O=[N+]([O-])c1cc(Cl)cc(/C=N/c2cc(C(F)(F)F)ccc2Cl)c1[O-] ZINC000005670561 206623613 /nfs/dbraw/zinc/62/36/13/206623613.db2.gz CLVJVOYRNHYYDG-CGOBSMCZSA-N -1 0 379.121 5.377 40 30 GKEBRM O=[N+]([O-])c1cc(Br)cc(/C=N/c2ccc(Cl)cc2Cl)c1[O-] ZINC000006220084 220924942 /nfs/dbraw/zinc/92/49/42/220924942.db2.gz LFGWUOKVYFJMSD-UBKPWBPPSA-N -1 0 390.020 5.120 40 30 GKEBRM COc1cccc(/C=N\c2cc(C)ccc2C)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409187228 533390047 /nfs/dbraw/zinc/39/00/47/533390047.db2.gz NSXYRPVPKGFHFO-QFEZKATASA-N -1 0 389.451 5.340 40 30 GKEBRM COc1cc(/C=N/c2ccc(C)c(C)c2)ccc1OCc1cccc(C(=O)[O-])c1 ZINC000408854759 533482729 /nfs/dbraw/zinc/48/27/29/533482729.db2.gz AUMAKUWHGWRNFY-AFUMVMLFSA-N -1 0 389.451 5.340 40 30 GKEBRM COc1cc(/C=N\c2ccc(C)cc2C)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000408967556 533484463 /nfs/dbraw/zinc/48/44/63/533484463.db2.gz UCKGKOYVJCHWLR-QFEZKATASA-N -1 0 389.451 5.340 40 30 GKEBRM COc1cc(COc2ccc(Cl)cc2/C=N\[O-])ccc1OCc1ccccc1 ZINC000408539617 533917757 /nfs/dbraw/zinc/91/77/57/533917757.db2.gz ITCJBHXWTSTROJ-CFRMEGHHSA-N -1 0 397.858 5.315 40 30 GKEBRM Cc1cc(/C=N/c2cc(Cl)ccc2C)c(C)n1-c1ccc(C(=O)[O-])cc1C ZINC000408908430 534017123 /nfs/dbraw/zinc/01/71/23/534017123.db2.gz CKSIZQZXPJDPDT-WYMPLXKRSA-N -1 0 380.875 5.813 40 30 GKEBRM Cc1ccc(/N=C/c2ccc(OCc3ccc(C(=O)[O-])cc3)cc2)cc1Cl ZINC000409213432 534251870 /nfs/dbraw/zinc/25/18/70/534251870.db2.gz VBVPNJIKTIUVNV-ZMOGYAJESA-N -1 0 379.843 5.676 40 30 GKEBRM Cc1ccc(/N=C/c2ccc(OCc3ccc(C(=O)[O-])cc3)c(Cl)c2)cc1C ZINC000409203884 534252120 /nfs/dbraw/zinc/25/21/20/534252120.db2.gz ZPCNZIUHIXHESR-DHRITJCHSA-N -1 0 393.870 5.985 40 30 GKEBRM CCCCCCCCCCC=C1C(=O)C(=Nc2cccc(C)c2)C=C([O-])C1O ZINC000100393417 519985945 /nfs/dbraw/zinc/98/59/45/519985945.db2.gz IAZDCINNXXFUFQ-UHFFFAOYSA-N -1 0 383.532 6.176 40 30 biogenic,in-vitro GKEBRM CCCCCCCCCCCCCCCC(=O)OC[C@@H]1CC[P@@](=O)([O-])O1 ZINC000064859231 519990285 /nfs/dbraw/zinc/99/02/85/519990285.db2.gz LJNWYINJKCNEPA-IBGZPJMESA-N -1 0 390.501 5.985 40 30 in-vitro GKEBRM CCCCCCCCCCOc1ccc(/N=C/c2ccc(C(=O)[O-])cc2)cc1 ZINC000059663878 520021154 /nfs/dbraw/zinc/02/11/54/520021154.db2.gz NSPIQUFRSMGCOK-NCELDCMTSA-N -1 0 381.516 6.655 40 30 GKEBRM CCCCCCCC[C@H](Nc1ccccc1)[C@H](O)CCCCCCCC(=O)[O-] ZINC000100696170 520047179 /nfs/dbraw/zinc/04/71/79/520047179.db2.gz UPLSZYORZXQUHY-XZOQPEGZSA-N -1 0 391.596 6.394 40 30 GKEBRM Cc1cccc(/N=C/c2ccc(OCc3ccc(C(=O)[O-])cc3)c(Cl)c2)c1C ZINC000409216904 534578504 /nfs/dbraw/zinc/57/85/04/534578504.db2.gz MFKCJGJSFFXNST-DHRITJCHSA-N -1 0 393.870 5.985 40 30 GKEBRM COc1cccc(/C=N/c2ccc(-c3nc4ccccc4s3)c([O-])c2)c1O ZINC000013307015 525774932 /nfs/dbraw/zinc/77/49/32/525774932.db2.gz RLYBNDVYMKMTFS-WSDLNYQXSA-N -1 0 376.437 5.134 40 30 GKEBRM O=[N+]([O-])c1ccc(Sc2ccc(/N=C/c3cccc([N+](=O)[O-])c3[O-])cc2)cc1 ZINC000409105542 534883323 /nfs/dbraw/zinc/88/33/23/534883323.db2.gz ILXWBIXDMJIEPA-UDWIEESQSA-N -1 0 395.396 5.110 40 30 GKEBRM CSc1ccc(C=Nn2c(=S)[n-]nc2-c2ccc(C(C)(C)C)cc2)cc1 ZINC000012381754 525951732 /nfs/dbraw/zinc/95/17/32/525951732.db2.gz DLDRECSRDVAEKT-BKUYFWCQSA-N -1 0 382.558 5.509 40 30 GKEBRM [O-]c1c(Cl)cc(Cl)cc1/C=N/c1cccc2c(-c3ccccc3)ccnc12 ZINC000013227886 526323731 /nfs/dbraw/zinc/32/37/31/526323731.db2.gz ZLLMKXDQRLPXBW-LGJNPRDNSA-N -1 0 393.273 6.665 40 30 GKEBRM O=[N+]([O-])c1cc(Br)cc(/C=N\c2ccc(Cl)cc2Cl)c1[O-] ZINC000098064182 527327313 /nfs/dbraw/zinc/32/73/13/527327313.db2.gz LFGWUOKVYFJMSD-FMQZQXMHSA-N -1 0 390.020 5.120 40 30 GKEBRM O=[N+]([O-])c1cc(Br)cc(/C=N\c2ccc(Cl)c(Cl)c2)c1[O-] ZINC000098064180 527327474 /nfs/dbraw/zinc/32/74/74/527327474.db2.gz SXXQTZWWGCKIGS-FMQZQXMHSA-N -1 0 390.020 5.120 40 30 GKEBRM CCOc1ccc(-n2c(C)cc(/C=N\c3ccc(Cl)c(C(=O)[O-])c3)c2C)cc1 ZINC000409190690 528358455 /nfs/dbraw/zinc/35/84/55/528358455.db2.gz VDHWTPIOTYAJPJ-CFRMEGHHSA-N -1 0 396.874 5.595 40 30 GKEBRM CCOc1ccc(-n2c(C)cc(/C=N/c3cccc(C(=O)[O-])c3C)c2C)cc1 ZINC000409186402 528358982 /nfs/dbraw/zinc/35/89/82/528358982.db2.gz BQFSGSTYWDCDLO-ZVHZXABRSA-N -1 0 376.456 5.250 40 30 GKEBRM CCCCc1ccc(/N=C/c2cc(Br)cc([N+](=O)[O-])c2[O-])cc1 ZINC000409096294 529019104 /nfs/dbraw/zinc/01/91/04/529019104.db2.gz KLBYGLSJOUAZFT-YBFXNURJSA-N -1 0 377.238 5.156 40 30 GKEBRM N=C1SC(=Cc2ccc(OCc3ccccc3)cc2)C([O-])=C1c1nccs1 ZINC000034795241 570210342 /nfs/dbraw/zinc/21/03/42/570210342.db2.gz OSVBKNKNEZYJEN-KNBUONQESA-N -1 0 392.505 5.140 40 30 GKEBRM S=c1[n-]nc(-c2ccccc2)n1N=Cc1ccccc1OCc1ccccc1 ZINC000020932670 570288356 /nfs/dbraw/zinc/28/83/56/570288356.db2.gz RFLLMTWQBVLJCL-HZHRSRAPSA-N -1 0 386.480 5.069 40 30 GKEBRM CC(C)(C)c1ccc(-c2n[n-]c(=S)n2N=Cc2cccc3ccccc23)cc1 ZINC000002592491 570291899 /nfs/dbraw/zinc/29/18/99/570291899.db2.gz HVTXOXFCZZXFEY-IWIPYMOSSA-N -1 0 386.524 5.941 40 30 GKEBRM CCCCCCCCCCCCNC(=S)N/N=C\c1ccccc1C(=O)[O-] ZINC000104380328 570302280 /nfs/dbraw/zinc/30/22/80/570302280.db2.gz GDRUPLBFCZJQAB-QJOMJCCJSA-N -1 0 391.581 5.104 40 30 GKEBRM [O-]c1c(Cl)cc(Cl)cc1/C=N/c1ccc2sc(-c3ccccc3)nc2c1 ZINC000003190900 570332172 /nfs/dbraw/zinc/33/21/72/570332172.db2.gz YSFGKEMWHORHNQ-FOKLQQMPSA-N -1 0 399.302 6.726 40 30 GKEBRM O=C(/C(=N/N=C/c1cc(Cl)cc(Cl)c1[O-])c1ccccc1)c1ccccc1 ZINC000025693218 570418104 /nfs/dbraw/zinc/41/81/04/570418104.db2.gz YKJLNWKJYMGYQV-YNRWYYTJSA-N -1 0 397.261 5.405 40 30 GKEBRM Cc1ccc2nc(-c3ccc(C)c(/N=C/c4cc([N+](=O)[O-])ccc4[O-])c3)oc2c1 ZINC000005418086 570438565 /nfs/dbraw/zinc/43/85/65/570438565.db2.gz KOWDFHZSKLWFGL-FSJBWODESA-N -1 0 387.395 5.476 40 30 GKEBRM Cc1ccc(C)c(/N=C/c2cc(Br)c([O-])c(Br)c2)c1 ZINC000005541920 570444734 /nfs/dbraw/zinc/44/47/34/570444734.db2.gz PFGXEXDLUIWMBV-QGMBQPNBSA-N -1 0 383.083 5.285 40 30 GKEBRM CCOc1ccc2nc(-c3cc(/N=C/c4cccs4)ccc3[O-])sc2c1 ZINC000000811294 570484188 /nfs/dbraw/zinc/48/41/88/570484188.db2.gz WIFJDZBRZBTYBH-CIAFOILYSA-N -1 0 380.494 5.880 40 30 GKEBRM O=[N+]([O-])c1cccc(/C=N/c2ccc(Cl)c(-c3nc4ccccc4[nH]3)c2)c1[O-] ZINC000006651530 570485895 /nfs/dbraw/zinc/48/58/95/570485895.db2.gz DONBKRAJNKZWDC-SSDVNMTOSA-N -1 0 392.802 5.248 40 30 GKEBRM O=[N+]([O-])c1ccc([O-])c(/C=N/c2ccc3nc(-c4ccc(Cl)cc4)oc3c2)c1 ZINC000003102938 570504040 /nfs/dbraw/zinc/50/40/40/570504040.db2.gz FEIXMGVYPKCWLH-SSDVNMTOSA-N -1 0 393.786 5.513 40 30 GKEBRM COc1cc(/C=N/c2ccc(F)c(C)c2)ccc1OCc1cccc(C(=O)[O-])c1 ZINC000059248629 570652515 /nfs/dbraw/zinc/65/25/15/570652515.db2.gz QZFDVJBEAYUETR-DHRITJCHSA-N -1 0 393.414 5.171 40 30 GKEBRM O=C([O-])COc1ccc(/C=N/c2ccc(Nc3ccccc3)cc2)cc1Cl ZINC000059248881 570652636 /nfs/dbraw/zinc/65/26/36/570652636.db2.gz ZVZVRQJNIHZRJC-YDZHTSKRSA-N -1 0 380.831 5.298 40 30 GKEBRM O=[N+]([O-])c1ccc([O-])c(/C=N/c2ccc3oc(-c4ccc(Cl)cc4)nc3c2)c1 ZINC000005003842 570652784 /nfs/dbraw/zinc/65/27/84/570652784.db2.gz PBMISQHPWYEJMI-SSDVNMTOSA-N -1 0 393.786 5.513 40 30 GKEBRM Cc1ccc(-c2csc(N=NCc3cc(Cl)cc(Cl)c3[O-])n2)cc1 ZINC000059386947 570655573 /nfs/dbraw/zinc/65/55/73/570655573.db2.gz XFTSMMRPRDIHGG-DNTJNYDQSA-N -1 0 378.284 5.577 40 30 GKEBRM Oc1ccc(Cc2ccccc2Cl)cc1/C=N/C12CC3CC(CC(C3)C1)C2 ZINC000006528713 570746657 /nfs/dbraw/zinc/74/66/57/570746657.db2.gz VBMWXYCLKPJJDP-CVKSISIWSA-N -1 0 379.931 6.024 40 30 GKEBRM Cc1c(C(=O)[O-])cccc1-c1ccc(C=NNc2ccc(Br)cc2)o1 ZINC000013138726 570835350 /nfs/dbraw/zinc/83/53/50/570835350.db2.gz XSWMZGMUJQTAAH-SRZZPIQSSA-N -1 0 399.244 5.162 40 30 GKEBRM CCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000014254121 570839050 /nfs/dbraw/zinc/83/90/50/570839050.db2.gz GFNNQTYRJPFJGX-NRFANRHFSA-N -1 0 375.553 5.500 40 30 GKEBRM O=[N+]([O-])c1cc(Cl)cc(/C=N\c2ccccc2-c2nc3ccccc3o2)c1[O-] ZINC000016450645 570925446 /nfs/dbraw/zinc/92/54/46/570925446.db2.gz MWYQKINVBJWVJM-JJFYIABZSA-N -1 0 393.786 5.513 40 30 GKEBRM Cc1cc(/C=N\c2ccc(N(C)C)cc2)c(C)n1-c1ccc(C(=O)[O-])c(Cl)c1 ZINC000408853312 231121931 /nfs/dbraw/zinc/12/19/31/231121931.db2.gz RAEDHOZKYXLXLZ-CFRMEGHHSA-N -1 0 395.890 5.262 40 30 GKEBRM Cc1cc(C(=O)[O-])ccc1-c1ccc(/C=N/c2ccc(Cl)c([N+](=O)[O-])c2)o1 ZINC000408960672 231135806 /nfs/dbraw/zinc/13/58/06/231135806.db2.gz NOZDMDJHNOWNSA-UFFVCSGVSA-N -1 0 384.775 5.265 40 30 GKEBRM O=C([O-])c1ccc(COc2ccccc2/C=N/c2ccc(F)c(Cl)c2)cc1 ZINC000408961635 231135918 /nfs/dbraw/zinc/13/59/18/231135918.db2.gz UHAMWKFDWIVLEA-WYMPLXKRSA-N -1 0 383.806 5.507 40 30 GKEBRM Cc1cc(/C=N\c2cc(C(=O)[O-])ccc2C)c(C)n1-c1ccc(C(C)(C)C)cc1 ZINC000408968554 231137865 /nfs/dbraw/zinc/13/78/65/231137865.db2.gz XDGHSKRBIZFZPL-YSMPRRRNSA-N -1 0 388.511 6.149 40 30 GKEBRM Cc1ccc(Cl)cc1/N=C/c1ccc(OCc2ccc(C(=O)[O-])cc2)cc1 ZINC000409214174 231181962 /nfs/dbraw/zinc/18/19/62/231181962.db2.gz RMNGMIBOYPJEBG-ZMOGYAJESA-N -1 0 379.843 5.676 40 30 GKEBRM CCc1ccccc1-n1c(C)cc(/C=N/c2ccc(C(=O)[O-])c(Cl)c2)c1C ZINC000408966491 529558998 /nfs/dbraw/zinc/55/89/98/529558998.db2.gz LXTQVEKQULPCRO-ZMOGYAJESA-N -1 0 380.875 5.759 40 30 GKEBRM CCc1ccccc1/N=C/c1ccc(OCc2cccc(C(=O)[O-])c2)c(OC)c1 ZINC000408854670 529563598 /nfs/dbraw/zinc/56/35/98/529563598.db2.gz AYMRDFGYDUSSEI-MFKUBSTISA-N -1 0 389.451 5.285 40 30 GKEBRM CCc1cccc(C)c1-n1c(C)cc(/C=N/c2ccc(C(=O)[O-])c(Cl)c2)c1C ZINC000408961609 529733798 /nfs/dbraw/zinc/73/37/98/529733798.db2.gz SYAVNGINWJIBRJ-DHRITJCHSA-N -1 0 394.902 6.067 40 30 GKEBRM CC(C)=CCC/C(C)=C/Cc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2)c1[O-] ZINC000005158606 212117462 /nfs/dbraw/zinc/11/74/62/212117462.db2.gz LRSMBOSQWGHYCW-MDGZPELGSA-N -1 0 392.495 5.935 40 30 aggregator,biogenic,in-vitro GKEBRM CC(=[NH+][N-]c1ccc(C(=O)[O-])cc1)c1ccc2c(c1)Nc1ccccc1S2 ZINC000004871818 204085007 /nfs/dbraw/zinc/08/50/07/204085007.db2.gz MHGPTWIKWPWDAJ-YDZHTSKRSA-N -1 0 375.453 5.429 40 30 GKEBRM O=[N+]([O-])c1cc(Cl)cc(/C=N/c2ccc(-c3nc4ccccc4o3)cc2)c1[O-] ZINC000003184679 206461567 /nfs/dbraw/zinc/46/15/67/206461567.db2.gz SEPPJNXIYUGCBD-SSDVNMTOSA-N -1 0 393.786 5.513 40 30 GKEBRM CSc1ccccc1/N=C/c1cc(C)n(-c2ccc(Cl)c(C(=O)[O-])c2)c1C ZINC000408944416 533030309 /nfs/dbraw/zinc/03/03/09/533030309.db2.gz MJKHNFHPJRVMHO-FSJBWODESA-N -1 0 398.915 5.918 40 30 GKEBRM CCCCCCCCCCCC(=O)NCCCCCCCCCCC(=O)[O-] ZINC000100955044 208385030 /nfs/dbraw/zinc/38/50/30/208385030.db2.gz GCMDENVFJBBGCQ-UHFFFAOYSA-N -1 0 383.617 6.619 40 30 GKEBRM [O-]c1c(Cl)cc(Br)cc1/C=N/c1cccc(C(F)(F)F)c1 ZINC000006321426 220928678 /nfs/dbraw/zinc/92/86/78/220928678.db2.gz DJEGPNKRLSWTHX-IFRROFPPSA-N -1 0 378.575 5.578 40 30 GKEBRM COc1cccc(/C=N\c2ccccc2C)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409187045 533390977 /nfs/dbraw/zinc/39/09/77/533390977.db2.gz LHRUIBYFCBJIBJ-OYKKKHCWSA-N -1 0 375.424 5.031 40 30 GKEBRM COc1cc(/C=N\c2cccc(C)c2)ccc1OCc1cccc(C(=O)[O-])c1 ZINC000408851654 533484662 /nfs/dbraw/zinc/48/46/62/533484662.db2.gz LRLDHLYLCKOQJR-OYKKKHCWSA-N -1 0 375.424 5.031 40 30 GKEBRM COc1ccc(Cl)cc1-n1c(C)cc(/C=N/c2ccc(C(=O)[O-])cc2)c1C ZINC000408911993 533830317 /nfs/dbraw/zinc/83/03/17/533830317.db2.gz PIIOHJYNFRATBO-FSJBWODESA-N -1 0 382.847 5.205 40 30 GKEBRM C[C@@H](Oc1ccc(/C=N\c2ccc(-c3cc4ccccc4o3)cc2)cc1)C(=O)[O-] ZINC000408955442 533919562 /nfs/dbraw/zinc/91/95/62/533919562.db2.gz YDVQFKMUNUSTNN-MKCIMWKDSA-N -1 0 385.419 5.702 40 30 GKEBRM Cc1cc(/C=N/c2ccc(C(=O)[O-])cc2C)c(C)n1-c1ccc(C(C)(C)C)cc1 ZINC000408966601 534016228 /nfs/dbraw/zinc/01/62/28/534016228.db2.gz MKXAQKVXSABRRI-CVKSISIWSA-N -1 0 388.511 6.149 40 30 GKEBRM Cc1cc(/C=N/c2ccc(C(=O)[O-])cc2)c(C)n1-c1ccccc1Br ZINC000408912626 534016396 /nfs/dbraw/zinc/01/63/96/534016396.db2.gz RIYJFAYSRPQWOY-WSDLNYQXSA-N -1 0 397.272 5.305 40 30 GKEBRM Cc1cc(/C=N/c2ccc(C(C)C)cc2)c(C)n1-c1ccc(C(=O)[O-])c(Cl)c1 ZINC000059678970 534016696 /nfs/dbraw/zinc/01/66/96/534016696.db2.gz GPSJQGUDPKNPES-DHRITJCHSA-N -1 0 394.902 6.320 40 30 GKEBRM Cc1cc(/C=N/c2ccc(C(=O)[O-])c(Cl)c2)c(C)n1-c1cccc([N+](=O)[O-])c1 ZINC000408784254 534016832 /nfs/dbraw/zinc/01/68/32/534016832.db2.gz PUYBZMWDBHHVTR-SSDVNMTOSA-N -1 0 397.818 5.105 40 30 GKEBRM Cc1cc(/C=N/c2cc(C(=O)[O-])ccc2Cl)c(C)n1-c1cccc(Cl)c1 ZINC000408754316 534017148 /nfs/dbraw/zinc/01/71/48/534017148.db2.gz MOWLJNKDAFWQMW-FOKLQQMPSA-N -1 0 387.266 5.850 40 30 GKEBRM C/C(=N\c1ccccc1Cl)c1c([O-])c2ccccc2n(-c2ccccc2)c1=O ZINC000100370404 518474041 /nfs/dbraw/zinc/47/40/41/518474041.db2.gz IUVQVQHPLYHDSZ-MFKUBSTISA-N -1 0 388.854 5.490 40 30 GKEBRM C=CCc1cc([N+](=O)[O-])cc(/C=N/c2cccn3cc(-c4ccccc4)nc23)c1[O-] ZINC000012042883 519133663 /nfs/dbraw/zinc/13/36/63/519133663.db2.gz GLWGMKMWGZEHER-ZVHZXABRSA-N -1 0 398.422 5.094 40 30 GKEBRM CCCCC(=O)Nc1ccc(/N=C/c2cc(Cl)cc(Cl)c2[O-])cc1OC ZINC000032115596 519913946 /nfs/dbraw/zinc/91/39/46/519913946.db2.gz RJCRHJRNWIVEPU-SSDVNMTOSA-N -1 0 395.286 5.587 40 30 GKEBRM CCCCCCCCCCCCCCCCC#CC#Cc1cccc(C(=O)[O-])c1 ZINC000059333707 519990189 /nfs/dbraw/zinc/99/01/89/519990189.db2.gz PZWVSBHYAZLYAZ-UHFFFAOYSA-N -1 0 394.599 7.611 40 30 GKEBRM CCCCCCCCCCCCCCCC(=O)OC[C@H]1CC[P@@](=O)([O-])O1 ZINC000064859237 519991359 /nfs/dbraw/zinc/99/13/59/519991359.db2.gz LJNWYINJKCNEPA-LJQANCHMSA-N -1 0 390.501 5.985 40 30 in-vitro GKEBRM CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CS)C(=O)[O-] ZINC000072400433 519993233 /nfs/dbraw/zinc/99/32/33/519993233.db2.gz VJUDNRUDRQLCDX-IBGZPJMESA-N -1 0 387.630 5.747 40 30 in-vitro GKEBRM CCCCCCCCCCCCCCCc1cc(OC)ccc1S(=O)(=O)[O-] ZINC000104321778 520005944 /nfs/dbraw/zinc/00/59/44/520005944.db2.gz GLIVXGZQUNGZCP-UHFFFAOYSA-N -1 0 398.609 6.576 40 30 GKEBRM CCCCCCCCC[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000100494974 520027356 /nfs/dbraw/zinc/02/73/56/520027356.db2.gz CMDKMXCYSLGVFU-UHFFFAOYSA-N -1 0 389.302 5.321 40 30 GKEBRM CCCCCCCOc1ccc(C(=O)Oc2ccc(/C=C/C(=O)[O-])cc2)cc1 ZINC000059608688 520064610 /nfs/dbraw/zinc/06/46/10/520064610.db2.gz WUAMOVIJCZAQKI-CXUHLZMHSA-N -1 0 382.456 5.353 40 30 GKEBRM O=C([O-])c1cc(/N=C\c2ccc(Sc3ccc(Cl)cc3)cc2)ccc1O ZINC000409066366 534541707 /nfs/dbraw/zinc/54/17/07/534541707.db2.gz OHYOCTLWWIWAQY-UUYOSTAYSA-N -1 0 383.856 5.646 40 30 GKEBRM O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1c(Cl)cc(Cl)cc1/C=N/[O-] ZINC000409092738 534879849 /nfs/dbraw/zinc/87/98/49/534879849.db2.gz WJRPMOPKMDYEAG-CGOBSMCZSA-N -1 0 395.120 5.521 40 30 GKEBRM O=C([O-])c1ccc(-c2ccc(/C=N/NCc3c(Cl)cccc3Cl)o2)cc1 ZINC000009195549 526359484 /nfs/dbraw/zinc/35/94/84/526359484.db2.gz MFWARHKEFMSFOH-LSHDLFTRSA-N -1 0 389.238 5.075 40 30 GKEBRM O=C([O-])c1ccc(/N=C/c2ccc(Cl)cc2)c(/N=C/c2ccc(Cl)cc2)c1 ZINC000020096627 526360777 /nfs/dbraw/zinc/36/07/77/526360777.db2.gz TVBLKZMITIEEGQ-DWGHPKEWSA-N -1 0 397.261 6.193 40 30 GKEBRM C=CCOc1ccc([C@@H]2Nc3ccc(C(=O)[O-])cc3[C@@H]3C=CC[C@@H]32)cc1OCC ZINC000408736622 526894550 /nfs/dbraw/zinc/89/45/50/526894550.db2.gz XTZFQMKMGKNCHV-STSQHVNTSA-N -1 0 391.467 5.175 40 30 GKEBRM O=[N+]([O-])c1ccc(/C=N\c2ccc([O-])c(-c3nc4ccccc4s3)c2)cc1 ZINC000100846167 527346257 /nfs/dbraw/zinc/34/62/57/527346257.db2.gz CPGOMEAGWOYBAG-MTJSOVHGSA-N -1 0 375.409 5.328 40 30 GKEBRM CC(C)c1ccc(/N=C/c2cn(Cc3ccc(C(=O)[O-])o3)c3ccccc23)cc1 ZINC000408541860 528056660 /nfs/dbraw/zinc/05/66/60/528056660.db2.gz IEJNNHVDGOQNJS-DHRITJCHSA-N -1 0 386.451 5.855 40 30 GKEBRM CCOC(=O)c1ccc(-n2c(C)cc(/C=N/c3ccccc3[S-])c2C)cc1 ZINC000408782529 528196061 /nfs/dbraw/zinc/19/60/61/528196061.db2.gz JTSMTEWBEIAHCB-OEAKJJBVSA-N -1 0 378.497 5.310 40 30 GKEBRM CCN(CC)c1ccc(/N=C/c2ccc(-c3ccc(C(=O)[O-])cc3C)o2)cc1 ZINC000408962198 528292650 /nfs/dbraw/zinc/29/26/50/528292650.db2.gz QWGWPRUVIZCVGQ-BUVRLJJBSA-N -1 0 376.456 5.550 40 30 GKEBRM CCOc1ccc(-n2c(C)cc(/C=N/c3ccc(C(=O)[O-])cc3C)c2C)cc1 ZINC000409186952 528359317 /nfs/dbraw/zinc/35/93/17/528359317.db2.gz KCGAHBYEJFDKPC-ZVHZXABRSA-N -1 0 376.456 5.250 40 30 GKEBRM CCCCc1ccc(/N=C/c2cc(C)n(-c3ccc(C(=O)[O-])cc3C)c2C)cc1 ZINC000408915004 529018693 /nfs/dbraw/zinc/01/86/93/529018693.db2.gz SYHIYGGAGUARJL-WGOQTCKBSA-N -1 0 388.511 6.194 40 30 GKEBRM CC[C@H](C)Oc1c(Cl)cc(/C=N\c2ccc(Cl)c(C(=O)[O-])c2)cc1OC ZINC000409380498 529186437 /nfs/dbraw/zinc/18/64/37/529186437.db2.gz FRRDKTJQZARSGX-NQWZYWRBSA-N -1 0 396.270 5.628 40 30 GKEBRM CC[C@H](C)Oc1c(Cl)cc(/C=N\c2cc(C(=O)[O-])ccc2C)cc1OC ZINC000409382473 529186777 /nfs/dbraw/zinc/18/67/77/529186777.db2.gz MSUXFRNDSLXZSS-BTXKWLAHSA-N -1 0 375.852 5.283 40 30 GKEBRM C[C@H]1CC(C)(C)N(C)c2cc(Cl)c(C=[NH+][N-]c3ccc(C(=O)[O-])cc3)cc21 ZINC000208249555 570255248 /nfs/dbraw/zinc/25/52/48/570255248.db2.gz CDPOQTXZGMZOAY-JFVYAULHSA-N -1 0 385.895 5.206 40 30 GKEBRM CCCCCCCC(=[NH+][N-]c1ccccc1)c1c(C)[n-]n(-c2ccccc2)c1=O ZINC000100934738 570279520 /nfs/dbraw/zinc/27/95/20/570279520.db2.gz QQMVDIRHTQOYCW-ROMGYVFFSA-N -1 0 390.531 6.063 40 30 GKEBRM CC(C)c1ccc(C(=O)C=C(O)C(=O)C=C([O-])c2ccc(C(C)C)cc2)cc1 ZINC000104192565 570298935 /nfs/dbraw/zinc/29/89/35/570298935.db2.gz WKQHRMWIKFUUPP-RNIAWFEPSA-N -1 0 378.468 5.883 40 30 GKEBRM COc1ccc2nc(N=C3c4ccccc4-c4cccc(C(=O)[O-])c43)sc2c1 ZINC000257173452 570311938 /nfs/dbraw/zinc/31/19/38/570311938.db2.gz NVLKERLRXMYUTP-UHFFFAOYSA-N -1 0 386.432 5.153 40 30 GKEBRM C[C@H](Cc1n[n-]c(=S)n1N=Cc1ccc(C(F)(F)F)cc1)c1ccccc1 ZINC000008489939 570327535 /nfs/dbraw/zinc/32/75/35/570327535.db2.gz BHAMTIWLWYQQFD-GHONEHJGSA-N -1 0 390.434 5.188 40 30 GKEBRM C[C@@H](Cc1n[n-]c(=S)n1N=Cc1ccc(C(F)(F)F)cc1)c1ccccc1 ZINC000008488886 570327575 /nfs/dbraw/zinc/32/75/75/570327575.db2.gz BHAMTIWLWYQQFD-ZXCVBSDHSA-N -1 0 390.434 5.188 40 30 GKEBRM CCc1ccc(-n2c(C)cc(/C=N/c3ccc(C(=O)[O-])c(Cl)c3)c2C)cc1 ZINC000408757338 570394268 /nfs/dbraw/zinc/39/42/68/570394268.db2.gz YQWARHDWEQFXAT-ZMOGYAJESA-N -1 0 380.875 5.759 40 30 GKEBRM [O-]c1c(Br)cc(Cl)cc1/C=N/c1ccccc1N1CCCC1 ZINC000006615543 570484756 /nfs/dbraw/zinc/48/47/56/570484756.db2.gz ABFIMGUYOQSZGB-RGVLZGJSSA-N -1 0 379.685 5.159 40 30 GKEBRM Cc1cc(/C=N/c2ccc(C(=O)[O-])cc2)c(C)n1-c1ccc(-c2ccccc2)cc1 ZINC000004797827 570633156 /nfs/dbraw/zinc/63/31/56/570633156.db2.gz ICHZUTGBSSOTGW-WPWMEQJKSA-N -1 0 394.474 6.210 40 30 GKEBRM Cc1cc(/C=N/c2ccc(F)c(C)c2)c(C)n1-c1ccc(C(=O)[O-])c(Cl)c1 ZINC000059303355 570655217 /nfs/dbraw/zinc/65/52/17/570655217.db2.gz LZHFRBZXBWERDZ-BHGWPJFGSA-N -1 0 384.838 5.644 40 30 GKEBRM COc1ccc(/N=C\c2cc(C)n(-c3ccc(Cl)c(C(=O)[O-])c3)c2C)cc1 ZINC000408934789 570686983 /nfs/dbraw/zinc/68/69/83/570686983.db2.gz CZPDUIAZEYJSNH-FMCGGJTJSA-N -1 0 382.847 5.205 40 30 GKEBRM Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(C)c1/N=C/c1c(O)ccc2ccccc21 ZINC000001100270 570714590 /nfs/dbraw/zinc/71/45/90/570714590.db2.gz NGEJKUIPURQYIL-YDZHTSKRSA-N -1 0 386.411 5.007 40 30 GKEBRM CCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)[O-] ZINC000062240562 570744541 /nfs/dbraw/zinc/74/45/41/570744541.db2.gz MSUOLNSQHLHDAS-HSZRJFAPSA-N -1 0 384.645 7.644 40 30 endogenous,in-man GKEBRM CCOc1ccc(-c2cc(-c3ccc(Cl)c(Cl)c3)[n-]c(=O)c2C#N)cc1 ZINC000005927282 570804077 /nfs/dbraw/zinc/80/40/77/570804077.db2.gz CYWGBUJJZBSMFG-UHFFFAOYSA-N -1 0 385.250 5.286 40 30 GKEBRM CCN(CC)c1ccc(N=NC(C(=O)c2ccccc2)=C([O-])c2ccccc2)cc1 ZINC000016678544 570930691 /nfs/dbraw/zinc/93/06/91/570930691.db2.gz WNVQAUSSPYOHMU-UHFFFAOYSA-N -1 0 399.494 5.067 40 30 GKEBRM O=C([O-])c1cccc(/N=C/c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)c1 ZINC000003174362 570954886 /nfs/dbraw/zinc/95/48/86/570954886.db2.gz XIHQBIIXGSNIHP-AFUMVMLFSA-N -1 0 385.398 5.127 40 30 GKEBRM O=C(Nc1ccc(/N=C/c2cc(Cl)cc(Cl)c2[O-])cc1)c1cccs1 ZINC000016430566 230895515 /nfs/dbraw/zinc/89/55/15/230895515.db2.gz HEKSTANIVMQXFH-UFFVCSGVSA-N -1 0 391.279 5.763 40 30 GKEBRM Cc1ccc(N=C2NC(=O)/C(=C\c3cc(Cl)cc(Cl)c3[O-])S2)c(C)c1 ZINC000408723751 231105867 /nfs/dbraw/zinc/10/58/67/231105867.db2.gz JCKIOPJEUTWHPY-VIZOYTHASA-N -1 0 393.295 5.207 40 30 GKEBRM Cc1sc(/N=C/c2ccc(-c3ccc(C(=O)[O-])c(Cl)c3)o2)c(C#N)c1C ZINC000408813421 231118052 /nfs/dbraw/zinc/11/80/52/231118052.db2.gz QUSKJDXAELSCTF-LSFURLLWSA-N -1 0 384.844 5.599 40 30 GKEBRM Cc1ccc(-c2ccc(/C=N\c3ccccc3Br)o2)cc1C(=O)[O-] ZINC000408852789 231121293 /nfs/dbraw/zinc/12/12/93/231121293.db2.gz NKGFOGQMHUKFAM-NHDPSOOVSA-N -1 0 384.229 5.466 40 30 GKEBRM Cc1cc(C(=O)[O-])ccc1-c1ccc(/C=N/c2ccc(-c3ccccc3)cc2)o1 ZINC000408963379 231137548 /nfs/dbraw/zinc/13/75/48/231137548.db2.gz ZFAPUGDNWYLKGW-WGOQTCKBSA-N -1 0 381.431 6.371 40 30 GKEBRM Cc1cc(/C=N\c2ccc(C(C)(C)C)cc2)c(C)n1-c1ccc(C(=O)[O-])cc1C ZINC000408914993 231130534 /nfs/dbraw/zinc/13/05/34/231130534.db2.gz SVYSEMDBXKVCBG-YSMPRRRNSA-N -1 0 388.511 6.149 40 30 GKEBRM Cc1ccc(C(=O)[O-])cc1/N=C\c1cc(C23CC4CC(CC(C4)C2)C3)ccc1O ZINC000409077029 231155382 /nfs/dbraw/zinc/15/53/82/231155382.db2.gz CQSOZXXUUMFVEP-WGARJPEWSA-N -1 0 389.495 5.617 40 30 GKEBRM Cc1c(/N=C/c2cc(C34CC5CC(CC(C5)C3)C4)ccc2O)cccc1C(=O)[O-] ZINC000409090204 231158052 /nfs/dbraw/zinc/15/80/52/231158052.db2.gz MIINIMQTIVAVQZ-VULFUBBASA-N -1 0 389.495 5.617 40 30 GKEBRM Cc1ccc(-c2ccc(/C=N/c3cccc(C(=O)[O-])c3C)o2)c(Br)c1 ZINC000409241630 231186296 /nfs/dbraw/zinc/18/62/96/231186296.db2.gz KSAMNNUTNRTIIC-SSDVNMTOSA-N -1 0 398.256 5.775 40 30 GKEBRM O=C([O-])c1ccc(-n2cccc2/C=N/c2ccc(Oc3ccccc3)cc2)cc1 ZINC000409242166 231186947 /nfs/dbraw/zinc/18/69/47/231186947.db2.gz NDXRWSCGWGFGPQ-KOEQRZSOSA-N -1 0 382.419 5.718 40 30 GKEBRM Cc1cc(/C=N/c2cccc(F)c2)c(C)n1-c1sc2c(c1C(=O)[O-])CCCC2 ZINC000409387866 231199546 /nfs/dbraw/zinc/19/95/46/231199546.db2.gz XMGAYPAOCZLMQZ-WYMPLXKRSA-N -1 0 396.487 5.622 40 30 GKEBRM CCc1ccccc1/N=C/c1cc(C)n(-c2ccc(Cl)c(C(=O)[O-])c2)c1C ZINC000408953604 529564164 /nfs/dbraw/zinc/56/41/64/529564164.db2.gz WSYOCTCZLZKEGQ-ZMOGYAJESA-N -1 0 380.875 5.759 40 30 GKEBRM CCc1ccc(/N=C/c2ccc(OCc3ccc(C(=O)[O-])cc3)c(OC)c2)cc1 ZINC000408964451 529589197 /nfs/dbraw/zinc/58/91/97/529589197.db2.gz CKSAMKJHFOLMAD-MFKUBSTISA-N -1 0 389.451 5.285 40 30 GKEBRM CCc1cccc(C)c1-n1c(C)cc(/C=N\c2ccc(O)c(C(=O)[O-])c2)c1C ZINC000408960845 529733819 /nfs/dbraw/zinc/73/38/19/529733819.db2.gz ORJXGVGUSRDAOK-CFRMEGHHSA-N -1 0 376.456 5.119 40 30 GKEBRM CC(C)c1ccc(C=Nn2c(=S)[n-]nc2-c2ccc(C(C)(C)C)cc2)cc1 ZINC000002284331 206260392 /nfs/dbraw/zinc/26/03/92/206260392.db2.gz IAUGONACZZNFGD-UCQKPKSFSA-N -1 0 378.545 5.911 40 30 GKEBRM CC(C)c1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2ccccc2)cc1 ZINC000001438432 206381227 /nfs/dbraw/zinc/38/12/27/206381227.db2.gz JLXLNEWDOQBMDW-OAQYLSRUSA-N -1 0 387.435 5.186 40 30 GKEBRM CSc1ccccc1/N=C/c1cc(C)n(-c2ccc(C(=O)[O-])cc2C)c1C ZINC000408914860 533029431 /nfs/dbraw/zinc/02/94/31/533029431.db2.gz ZFTPUXPQWSQWKH-YDZHTSKRSA-N -1 0 378.497 5.573 40 30 GKEBRM COc1cccc(/C=N/c2ccc(Oc3ccccc3)cc2)c1O[C@@H](C)C(=O)[O-] ZINC000409222868 533389937 /nfs/dbraw/zinc/38/99/37/533389937.db2.gz XXDSJZIEIAEZNH-WTJYETQFSA-N -1 0 391.423 5.090 40 30 GKEBRM COc1cccc(/C=N/c2ccc(F)c(C)c2)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409186490 533389961 /nfs/dbraw/zinc/38/99/61/533389961.db2.gz CSLMYLRFXIBBCM-DHRITJCHSA-N -1 0 393.414 5.171 40 30 GKEBRM COc1cccc(/C=N/c2ccc(Nc3ccccc3)cc2)c1O[C@H](C)C(=O)[O-] ZINC000409227148 533390357 /nfs/dbraw/zinc/39/03/57/533390357.db2.gz PLUGUKVWTVJOMA-DTVDJLOLSA-N -1 0 390.439 5.041 40 30 GKEBRM COc1cc(/C=N\c2cccc(C)c2)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000408967069 533484852 /nfs/dbraw/zinc/48/48/52/533484852.db2.gz PRTWIQZLXHQMKR-OYKKKHCWSA-N -1 0 375.424 5.031 40 30 GKEBRM Cc1cc(/C=N/c2ccc(C#N)cc2)c(C)n1-c1ccc(C(=O)[O-])c(Cl)c1 ZINC000059248628 534016911 /nfs/dbraw/zinc/01/69/11/534016911.db2.gz GKEFMKNQFUCNOF-WYMPLXKRSA-N -1 0 377.831 5.068 40 30 GKEBRM Cc1cc(/C=N/c2ccc(C(=O)[O-])c(Cl)c2)c(C)n1-c1ccc(Cl)cc1 ZINC000408782917 534016950 /nfs/dbraw/zinc/01/69/50/534016950.db2.gz LDSWTSRRIZRICA-FOKLQQMPSA-N -1 0 387.266 5.850 40 30 GKEBRM CCCCCC/C=C\CCCCCCCC(=O)OC[C@@H]1CC[P@](=O)([O-])O1 ZINC000064859250 519946692 /nfs/dbraw/zinc/94/66/92/519946692.db2.gz IAGUMCXYAAGWJD-FQQSSWHASA-N -1 0 388.485 5.761 40 30 in-vitro GKEBRM CCCCCCCCCCCCCCCCCCNC=C1SC([O-])=NC1=O ZINC000098002695 519994295 /nfs/dbraw/zinc/99/42/95/519994295.db2.gz BGMLJDNYDQWAKS-VXPUYCOJSA-N -1 0 396.641 6.662 40 30 GKEBRM CCCCCCCCOc1ccc(/N=C/c2ccc(C(=O)[O-])cc2)cc1Cl ZINC000059664006 520042805 /nfs/dbraw/zinc/04/28/05/520042805.db2.gz CKMAKDGHSBFWGN-LFVJCYFKSA-N -1 0 387.907 6.528 40 30 GKEBRM CCCCCCCCOc1ccc(C(=O)Oc2ccc(/C=C/C(=O)[O-])cc2)cc1 ZINC000059608692 520043128 /nfs/dbraw/zinc/04/31/28/520043128.db2.gz LORJGQZMXHTQRI-LICLKQGHSA-N -1 0 396.483 5.743 40 30 GKEBRM CCCCCCCC[C@H](Nc1ccccc1)[C@@H](O)CCCCCCCC(=O)[O-] ZINC000100696182 520048048 /nfs/dbraw/zinc/04/80/48/520048048.db2.gz UPLSZYORZXQUHY-GOTSBHOMSA-N -1 0 391.596 6.394 40 30 GKEBRM Cc1cccc(-c2ccc(/C=N\c3ccc([O-])c(-c4nc5ccccc5o4)c3)o2)c1 ZINC000005548620 524108040 /nfs/dbraw/zinc/10/80/40/524108040.db2.gz JUPSSBXZADYTKW-YSMPRRRNSA-N -1 0 394.430 6.519 40 30 GKEBRM COc1cccc(/C=N/c2ccc(-c3nc4cc(Cl)ccc4o3)c([O-])c2)c1O ZINC000013562783 525775137 /nfs/dbraw/zinc/77/51/37/525775137.db2.gz JHTFUCCQUODCFU-FOKLQQMPSA-N -1 0 394.814 5.319 40 30 GKEBRM Cc1ccc(C(=O)[O-])cc1-c1ccc(C=NN=c2[nH]c3ccccc3s2)o1 ZINC000015008848 526234445 /nfs/dbraw/zinc/23/44/45/526234445.db2.gz JEHOMYQMKQEVIN-SRZZPIQSSA-N -1 0 377.425 5.009 40 30 GKEBRM [O-]c1c(Cl)cc(Cl)cc1/C=N\c1ccc(-c2nc3ccccc3o2)cc1 ZINC000016545319 526323710 /nfs/dbraw/zinc/32/37/10/526323710.db2.gz HGVZNJMURKJSNJ-KSEXSDGBSA-N -1 0 383.234 6.258 40 30 GKEBRM [O-]c1c(Cl)cc(Cl)cc1/C=N\c1nc(-c2ccc(Cl)cc2)cs1 ZINC000102546995 526323919 /nfs/dbraw/zinc/32/39/19/526323919.db2.gz HVLNNMDDKZEBPZ-SCDVKCJHSA-N -1 0 383.687 6.227 40 30 GKEBRM S=c1[n-]nc(C2CCCCC2)n1N=Cc1cccc(OCc2ccccc2)c1 ZINC000002356447 526388427 /nfs/dbraw/zinc/38/84/27/526388427.db2.gz YAYCDEASUJQTQN-HAHDFKILSA-N -1 0 392.528 5.450 40 30 GKEBRM CC(C)(C)[C@@H]1CCc2c(C#N)c(/N=C\c3ccc([O-])c([N+](=O)[O-])c3)sc2C1 ZINC000409209171 526675006 /nfs/dbraw/zinc/67/50/06/526675006.db2.gz GDOORWQPKDETMD-MYSNOUKZSA-N -1 0 383.473 5.135 40 30 GKEBRM CC(C)(C)[C@H]1CCc2c(C#N)c(/N=C/c3cc([N+](=O)[O-])ccc3[O-])sc2C1 ZINC000409081457 526733020 /nfs/dbraw/zinc/73/30/20/526733020.db2.gz PFKVQMFJTBCNHM-YSRRJJCPSA-N -1 0 383.473 5.135 40 30 GKEBRM O=C(/C(=N\N=C\c1cc(Cl)cc(Cl)c1[O-])c1ccccc1)c1ccccc1 ZINC000004582639 527592539 /nfs/dbraw/zinc/59/25/39/527592539.db2.gz YKJLNWKJYMGYQV-JMFVNPTESA-N -1 0 397.261 5.405 40 30 GKEBRM CCCC(=O)Nc1ccc(Cl)c(/N=C/c2cc(Cl)cc([N+](=O)[O-])c2[O-])c1 ZINC000006263830 527961138 /nfs/dbraw/zinc/96/11/38/527961138.db2.gz RBQYXUULCLNUQO-AWQFTUOYSA-N -1 0 396.230 5.096 40 30 GKEBRM CCN1c2cc(C)c(C=[NH+][N-]c3ccc(C(=O)[O-])cc3)cc2C(C)=CC1(C)C ZINC000208525471 527995276 /nfs/dbraw/zinc/99/52/76/527995276.db2.gz FBCQMNVCNXVGMV-OYKKKHCWSA-N -1 0 377.488 5.161 40 30 GKEBRM CCOc1cccc(/N=C\c2ccccc2OCc2ccc(C(=O)[O-])cc2)c1 ZINC000408853850 528627184 /nfs/dbraw/zinc/62/71/84/528627184.db2.gz YJCXWQDLUVKFBT-IWIPYMOSSA-N -1 0 375.424 5.113 40 30 GKEBRM CC[C@H](C)Oc1c(Cl)cc(/C=N/c2ccc(C(=O)[O-])cc2C)cc1OC ZINC000409380467 529186871 /nfs/dbraw/zinc/18/68/71/529186871.db2.gz DZZMIUTUASKGJD-YSRRJJCPSA-N -1 0 375.852 5.283 40 30 GKEBRM Cc1cc(/C=N/c2ccc(F)cc2)c(C)n1-c1sc2c(c1C(=O)[O-])CCCC2 ZINC000100986945 570280236 /nfs/dbraw/zinc/28/02/36/570280236.db2.gz IIYJASRCINIZCD-WYMPLXKRSA-N -1 0 396.487 5.622 40 30 GKEBRM CC(C)(C)c1cc(/C=C(/N=C\c2ccccc2)C(=O)[O-])cc(C(C)(C)C)c1O ZINC000020840378 570287958 /nfs/dbraw/zinc/28/79/58/570287958.db2.gz ZIRBMEDBOBICRL-RCUNHXCJSA-N -1 0 379.500 5.532 40 30 GKEBRM CCCCCCCCCCCCOc1ccc(C([O-])=CC(=O)OCC)cc1 ZINC000104131697 570298052 /nfs/dbraw/zinc/29/80/52/570298052.db2.gz QQDSFCLBGPZSQQ-UHFFFAOYSA-N -1 0 376.537 6.122 40 30 GKEBRM CCCCCCCCCCCCCCCCCC(O)=CC(=O)C(F)(F)F ZINC000104214546 570299483 /nfs/dbraw/zinc/29/94/83/570299483.db2.gz ZTJSIHRVPMUYDO-UHFFFAOYSA-N -1 0 378.519 7.339 40 30 GKEBRM CCCCCCCCCCCCNC(=S)N/N=C/c1ccccc1C(=O)[O-] ZINC000104380333 570302145 /nfs/dbraw/zinc/30/21/45/570302145.db2.gz GDRUPLBFCZJQAB-HAVVHWLPSA-N -1 0 391.581 5.104 40 30 GKEBRM O=[N+]([O-])c1cc(Br)cc(/C=N/c2ccc(Cl)c(Cl)c2)c1[O-] ZINC000003153357 570331089 /nfs/dbraw/zinc/33/10/89/570331089.db2.gz SXXQTZWWGCKIGS-UBKPWBPPSA-N -1 0 390.020 5.120 40 30 GKEBRM CCCCCCCOC(=O)C1[C@H](c2ccccc2)C(C(=O)[O-])[C@@H]1c1ccccc1 ZINC000049784561 570339902 /nfs/dbraw/zinc/33/99/02/570339902.db2.gz ZCPGURXHGYKDDY-OIRDZHBESA-N -1 0 394.511 5.398 40 30 GKEBRM Cc1cc(/C=N/c2ccc(C(=O)[O-])c(Cl)c2)c(C)n1-c1cccc(Cl)c1 ZINC000408758995 570394310 /nfs/dbraw/zinc/39/43/10/570394310.db2.gz WFQCPGMGSWQNLF-FOKLQQMPSA-N -1 0 387.266 5.850 40 30 GKEBRM Cc1cc(/C=N/c2ccc(Cl)c(C(=O)[O-])c2)c(C)n1-c1ccc([N+](=O)[O-])cc1 ZINC000005336801 570434241 /nfs/dbraw/zinc/43/42/41/570434241.db2.gz WQXAKVJCGFRPNC-SSDVNMTOSA-N -1 0 397.818 5.105 40 30 GKEBRM O=[N+]([O-])c1cc(Br)cc(/C=N/c2cc(Cl)cc(Cl)c2)c1[O-] ZINC000006219663 570472199 /nfs/dbraw/zinc/47/21/99/570472199.db2.gz ISSUOAJVCDRKOU-UBKPWBPPSA-N -1 0 390.020 5.120 40 30 GKEBRM O=[N+]([O-])c1cc(Br)cc(/C=N/c2cc(Cl)ccc2Cl)c1[O-] ZINC000006220042 570472766 /nfs/dbraw/zinc/47/27/66/570472766.db2.gz WZCSBVRLXDFIAE-UBKPWBPPSA-N -1 0 390.020 5.120 40 30 GKEBRM S=c1[n-]nc(-c2ccccc2)n1N=Cc1ccc(OCc2ccccc2)cc1 ZINC000006282314 570475762 /nfs/dbraw/zinc/47/57/62/570475762.db2.gz CEGHOOAUAWVFGV-HAHDFKILSA-N -1 0 386.480 5.069 40 30 GKEBRM O=C([O-])c1ccc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@@H]4C=CC[C@@H]43)cc2)cc1 ZINC000408933952 570506577 /nfs/dbraw/zinc/50/65/77/570506577.db2.gz CKMHAQDGYASKAT-QDMJJKQJSA-N -1 0 394.474 5.962 40 30 GKEBRM O=C([O-])c1ccc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@H]4C=CC[C@@H]43)cc2)cc1 ZINC000408933951 570506690 /nfs/dbraw/zinc/50/66/90/570506690.db2.gz CKMHAQDGYASKAT-IJOHZJHPSA-N -1 0 394.474 5.962 40 30 GKEBRM CC(C)(C)c1ccc(C=Nn2c(=S)[n-]nc2-c2ccc(C(C)(C)C)cc2)cc1 ZINC000002293559 570543409 /nfs/dbraw/zinc/54/34/09/570543409.db2.gz PEMLYUKDSUYUQI-IWIPYMOSSA-N -1 0 392.572 6.085 40 30 GKEBRM O=[N+]([O-])c1cc(Cc2ccccc2)cc(/C=N/C23CC4CC(CC(C4)C2)C3)c1[O-] ZINC000036005103 570550881 /nfs/dbraw/zinc/55/08/81/570550881.db2.gz AQXCYDUGFAOTOS-MFKUBSTISA-N -1 0 390.483 5.279 40 30 GKEBRM Cc1cc(/C=N/c2ccc(F)cc2F)c(C)n1-c1ccc(C(=O)[O-])c(Cl)c1 ZINC000059302603 570655151 /nfs/dbraw/zinc/65/51/51/570655151.db2.gz CUURXHZVXYGLSD-YSURURNPSA-N -1 0 388.801 5.475 40 30 GKEBRM Cc1cc(C)cc(/N=C2\NC(=O)/C(=C/c3cc(Cl)cc(Cl)c3[O-])S2)c1 ZINC000059426814 570656974 /nfs/dbraw/zinc/65/69/74/570656974.db2.gz CWSPRKLEXLYEKS-CHHVJCJISA-N -1 0 393.295 5.207 40 30 GKEBRM COc1cc(Cl)cc(/C=N\c2ccc([O-])c(-c3nc4ccccc4o3)c2)c1O ZINC000016194973 570917176 /nfs/dbraw/zinc/91/71/76/570917176.db2.gz SZNWXALQWJWHKU-KSEXSDGBSA-N -1 0 394.814 5.319 40 30 GKEBRM N=C1SC(=Cc2ccccc2OCc2ccccc2)C([O-])=C1c1nccs1 ZINC000137970245 571048668 /nfs/dbraw/zinc/04/86/68/571048668.db2.gz AYQNIHBOKHFKRB-NQQPCKHTSA-N -1 0 392.505 5.140 40 30 GKEBRM O=[N+]([O-])c1ccc([O-])c(/C=N/c2ccc(Cl)c(-c3nc4ccccc4o3)c2)c1 ZINC000006244181 230844753 /nfs/dbraw/zinc/84/47/53/230844753.db2.gz BVJVRGCASVKFOM-SSDVNMTOSA-N -1 0 393.786 5.513 40 30 GKEBRM CC[C@@H](C)Oc1c(Cl)cc(/C=N/c2ccc(C(=O)[O-])cc2C)cc1OC ZINC000409380466 529378481 /nfs/dbraw/zinc/37/84/81/529378481.db2.gz DZZMIUTUASKGJD-XIJPWPHISA-N -1 0 375.852 5.283 40 30 GKEBRM CC[C@@H](C)Oc1c(Cl)cc(/C=N\c2ccc(Cl)c(C(=O)[O-])c2)cc1OC ZINC000409380497 529378855 /nfs/dbraw/zinc/37/88/55/529378855.db2.gz FRRDKTJQZARSGX-FEJWEZRGSA-N -1 0 396.270 5.628 40 30 GKEBRM O=C([O-])c1cccc(-c2ccc(/C=N/c3c(-c4ccco4)nc4ccccn43)o2)c1 ZINC000110083890 231021011 /nfs/dbraw/zinc/02/10/11/231021011.db2.gz LWYRRKJDQMBNML-ZVHZXABRSA-N -1 0 397.390 5.303 40 30 GKEBRM Cc1ccc(/N=C\c2ccc(-c3ccc(C(=O)[O-])cc3C)o2)c(Br)c1 ZINC000408960117 231135425 /nfs/dbraw/zinc/13/54/25/231135425.db2.gz BZBIMCWZXAHXLR-JJFYIABZSA-N -1 0 398.256 5.775 40 30 GKEBRM Cc1cc(/C=N\c2ccc(O)c(C(=O)[O-])c2)c(C)n1-c1ccc(C(C)(C)C)cc1 ZINC000408965155 231137227 /nfs/dbraw/zinc/13/72/27/231137227.db2.gz GONAFKCNNCZCTK-QFEZKATASA-N -1 0 390.483 5.546 40 30 GKEBRM Cc1cc(/C=N\c2cc(C)ccc2C)c(C)n1-c1ccc(Cl)c(C(=O)[O-])c1 ZINC000408949870 231133869 /nfs/dbraw/zinc/13/38/69/231133869.db2.gz SKCAGDQQUSHZJU-MSXFZWOLSA-N -1 0 380.875 5.813 40 30 GKEBRM Cc1ccc(C(=O)[O-])cc1/N=C/c1ccc(Sc2ccc(Cl)cc2)cc1 ZINC000409065123 231154363 /nfs/dbraw/zinc/15/43/63/231154363.db2.gz HONICFSZEGIPLD-YDZHTSKRSA-N -1 0 381.884 6.248 40 30 GKEBRM O=[N+]([O-])c1ccc([O-])c(/N=C/c2cc(C34CC5CC(CC(C5)C3)C4)ccc2O)c1 ZINC000409092604 231157863 /nfs/dbraw/zinc/15/78/63/231157863.db2.gz VQFDSOQSKNRZCX-ZMOGYAJESA-N -1 0 392.455 5.224 40 30 GKEBRM COc1cc(/C=N/c2cccc(C)c2C)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000409199198 231177959 /nfs/dbraw/zinc/17/79/59/231177959.db2.gz BSUXONSLJVPAIJ-AFUMVMLFSA-N -1 0 389.451 5.340 40 30 GKEBRM Cc1ccc(/N=C\c2cccc(OCc3ccc(C(=O)[O-])cc3)c2)cc1Cl ZINC000409203261 231178925 /nfs/dbraw/zinc/17/89/25/231178925.db2.gz VBNQZMQNYLBDSB-CFRMEGHHSA-N -1 0 379.843 5.676 40 30 GKEBRM COc1cc(/C=N/c2ccc(C)c(Cl)c2)ccc1OCc1ccc(C(=O)[O-])o1 ZINC000409386019 231199692 /nfs/dbraw/zinc/19/96/92/231199692.db2.gz QCCYTRZMLOBYCX-FOKLQQMPSA-N -1 0 399.830 5.278 40 30 GKEBRM Cc1cc(/C=N\c2ccccc2C)c(C)n1-c1sc2c(c1C(=O)[O-])CCCC2 ZINC000409386063 231199720 /nfs/dbraw/zinc/19/97/20/231199720.db2.gz NYZFHOWNWBUMPF-CFRMEGHHSA-N -1 0 392.524 5.792 40 30 GKEBRM