smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cc(C)cc(C)c3)C2=O)c(C)n1-c1ccc(F)cc1 ZINC000000654484 132228531 /nfs/dbraw/zinc/22/85/31/132228531.db2.gz SLAYCVKWLHSWBU-LPYMAVHISA-N -1 0 447.535 4.681 50 10 IJCARM Cc1cc(/C=C2/C(=O)[N-]C(=S)N(c3cccc(C)c3C)C2=O)c(C)n1-c1ccc(C)cc1 ZINC000000654582 132228538 /nfs/dbraw/zinc/22/85/38/132228538.db2.gz CBBXFCDUBIEKES-HMAPJEAMSA-N -1 0 443.572 4.851 50 10 IJCARM Cc1cc(C)cc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4cccc([N+](=O)[O-])c4)o3)C2=O)c1 ZINC000008743156 132292479 /nfs/dbraw/zinc/29/24/79/132292479.db2.gz IMOCWIUPCKLPPU-XDHOZWIPSA-N -1 0 431.404 4.978 50 10 IJCARM COc1cccc(C=C2C(=O)[N-]C(=O)N(c3ccc(OCc4ccccc4)cc3)C2=O)c1 ZINC000033420648 525764566 /nfs/dbraw/zinc/76/45/66/525764566.db2.gz FVXKEZZOPROEMR-JCMHNJIXSA-N -1 0 428.444 4.781 50 10 IJCARM O=C([O-])COc1ccccc1/C=C1\SC(=S)N(c2cccc(C(F)(F)F)c2)C1=O ZINC000012625419 527620342 /nfs/dbraw/zinc/62/03/42/527620342.db2.gz RKQFVIUXIUNZTF-NVNXTCNLSA-N -1 0 439.436 4.575 50 10 IJCARM CCc1ccccc1-n1c(C)cc(/C=C2/C(=O)[N-]C(=O)N(c3ccccc3CC)C2=O)c1C ZINC000004106989 535916484 /nfs/dbraw/zinc/91/64/84/535916484.db2.gz ZUDCCUWEPMYATG-JWGURIENSA-N -1 0 441.531 4.885 50 10 IJCARM O=C([O-])CSc1cc(NS(=O)(=O)c2ccc3ccccc3c2)c2ccccc2c1O ZINC000000944523 555587541 /nfs/dbraw/zinc/58/75/41/555587541.db2.gz NIDRZGBFOJIVAJ-UHFFFAOYSA-N -1 0 439.514 4.676 50 10 IJCARM COc1cccc([C@@H]2Nc3c(C(=O)[O-])cc(Br)cc3[C@@H]3C=CC[C@@H]32)c1OC ZINC000004199905 555975973 /nfs/dbraw/zinc/97/59/73/555975973.db2.gz FVVYCRYJKIXAPC-FHSNZYRGSA-N -1 0 430.298 4.991 50 10 IJCARM COC(=O)c1c(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)[O-])sc2c1CC[C@H](c1ccccc1)C2 ZINC000015746630 556548129 /nfs/dbraw/zinc/54/81/29/556548129.db2.gz XWRKLBVHUOQXMV-BBWFWOEESA-N -1 0 441.549 4.637 50 10 IJCARM O=C([O-])COc1cccc(/C=C2\SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)c1 ZINC000016399518 556605217 /nfs/dbraw/zinc/60/52/17/556605217.db2.gz QOWSIQORRACASI-NVNXTCNLSA-N -1 0 439.436 4.575 50 10 IJCARM CC(=O)N(C)c1ccc(N=Nc2c(C)[n-]n(-c3nc(-c4ccccc4)cs3)c2=O)cc1 ZINC000100524747 557263351 /nfs/dbraw/zinc/26/33/51/557263351.db2.gz RCGVWGQVJPIYAA-VQERKYHCSA-N -1 0 432.509 4.668 50 10 IJCARM CCOc1cc(C=C2C(=O)[N-]C(=O)NC2=O)cc(Cl)c1OCc1ccccc1Cl ZINC000001175134 568735674 /nfs/dbraw/zinc/73/56/74/568735674.db2.gz KAXLMWADXSNPKV-UHFFFAOYSA-N -1 0 435.263 4.561 50 10 IJCARM COc1cc(/C=C2/C(=O)[N-]N(c3ccc(C)c(Cl)c3)C2=O)ccc1OCc1ccccc1 ZINC000008425805 569464167 /nfs/dbraw/zinc/46/41/67/569464167.db2.gz CBBRIARKKGZHQX-NDENLUEZSA-N -1 0 448.906 4.697 50 10 IJCARM O=C([O-])C[C@@H](c1ccccc1)N1C(=O)/C(=C/c2ccc(Br)cc2)SC1=S ZINC000008765887 569474772 /nfs/dbraw/zinc/47/47/72/569474772.db2.gz UAABNFJMJNTVBL-HEUOVEHFSA-N -1 0 448.363 4.866 50 10 IJCARM COc1cc([N-]S(=O)(=O)c2ccc(C)cc2)c(C(=O)c2ccccc2Cl)cc1OC ZINC000009327479 569522759 /nfs/dbraw/zinc/52/27/59/569522759.db2.gz WZGTVUMLPCEBSD-UHFFFAOYSA-N -1 0 445.924 4.697 50 10 IJCARM O=C1[N-]C(=S)N(c2ccccc2)C(=O)/C1=C\c1cn(Cc2ccccc2)c2ccccc12 ZINC000009339659 569523742 /nfs/dbraw/zinc/52/37/42/569523742.db2.gz ICEQMRLARYPMNR-JCMHNJIXSA-N -1 0 437.524 4.521 50 10 IJCARM Cc1nc2c(C(=O)NCc3ccccc3Cl)c[n-]n2c(=O)c1Cc1ccc(Cl)cc1 ZINC000009597713 569550945 /nfs/dbraw/zinc/55/09/45/569550945.db2.gz UYWVLMHYYQTPMZ-UHFFFAOYSA-N -1 0 441.318 4.571 50 10 IJCARM CC[C@@H](C)Oc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C)cc3C)C2=O)cc1Cl ZINC000001160703 132237895 /nfs/dbraw/zinc/23/78/95/132237895.db2.gz WKYOADGFRDMZIU-QAEAHILHSA-N -1 0 442.968 4.965 50 10 IJCARM Cc1cc(C=C2C(=O)[N-]C(=S)N(c3ccccc3)C2=O)c(C)n1-c1ccc(Cl)cc1 ZINC000001250649 132240982 /nfs/dbraw/zinc/24/09/82/132240982.db2.gz JDQXHMBPXWGODK-MOSHPQCFSA-N -1 0 435.936 4.990 50 10 IJCARM CC(C)c1ccc(N2C(=O)/C(=C\c3cccn3-c3ccccc3F)C(=O)[N-]C2=S)cc1 ZINC000009262620 132311568 /nfs/dbraw/zinc/31/15/68/132311568.db2.gz RABGMOYVNMSJNY-RGEXLXHISA-N -1 0 433.508 4.571 50 10 IJCARM Cc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccccc3Cl)C2=O)c(C)n1-c1ccc(C)cc1 ZINC000013512475 132349085 /nfs/dbraw/zinc/34/90/85/132349085.db2.gz VAIRCRURMFELIG-UYRXBGFRSA-N -1 0 433.895 4.722 50 10 IJCARM CC[C@H](C)Oc1ccccc1/C=C1\C(=O)[N-]C(=S)N(c2cccc(Cl)c2C)C1=O ZINC000001131414 521783300 /nfs/dbraw/zinc/78/33/00/521783300.db2.gz AEZMDQRSHKVWCS-HKJJFUAXSA-N -1 0 428.941 4.657 50 10 IJCARM Cc1cc(/C=C2/C(=O)[N-]C(=O)N(c3cccc(Cl)c3Cl)C2=O)ccc1N1CCCC1 ZINC000012393146 526089047 /nfs/dbraw/zinc/08/90/47/526089047.db2.gz HIEOQBQDZHHMLD-QINSGFPZSA-N -1 0 444.318 4.568 50 10 IJCARM Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Cl)c3Cl)C2=O)c(C)n1C1CC1 ZINC000001015518 526092015 /nfs/dbraw/zinc/09/20/15/526092015.db2.gz KIBHAMIZIAJHAZ-NTEUORMPSA-N -1 0 434.348 4.578 50 10 IJCARM Cc1cc(/C=C2\SC(=S)N(CCCCCC(=O)[O-])C2=O)c(C)n1-c1ccccc1 ZINC000012524474 526093888 /nfs/dbraw/zinc/09/38/88/526093888.db2.gz WELSZEIUODNEBT-RGEXLXHISA-N -1 0 428.579 4.940 50 10 IJCARM O=C1[N-]C(=O)N(C2CCCCC2)C(=O)/C1=C/c1ccc(OCc2ccccc2Cl)cc1 ZINC000012868172 527048948 /nfs/dbraw/zinc/04/89/48/527048948.db2.gz LIDHUXHHTQLROB-XSFVSMFZSA-N -1 0 438.911 4.714 50 10 IJCARM Cc1cc(C)c(S(=O)(=O)Nc2cc(Sc3nc[nH]n3)c([O-])c3ccccc23)cc1C ZINC000002685370 555798774 /nfs/dbraw/zinc/79/87/74/555798774.db2.gz OSWBIEMETBPYGH-UHFFFAOYSA-N -1 0 440.550 4.541 50 10 IJCARM Cc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)c(C)n1-c1ccc(Cl)cc1 ZINC000008741143 556206939 /nfs/dbraw/zinc/20/69/39/556206939.db2.gz MFTMURDZHULGMW-FYJGNVAPSA-N -1 0 433.895 4.927 50 10 IJCARM CCOc1ccc(N2C(=O)/C(=C/c3ccc(C(=O)[O-])cc3)N=C2c2ccccc2F)cc1 ZINC000013941777 556338508 /nfs/dbraw/zinc/33/85/08/556338508.db2.gz OZXLIUJNRJFLID-JCMHNJIXSA-N -1 0 430.435 4.757 50 10 IJCARM O=C1[N-]C(=O)N(c2cccc(C(F)(F)F)c2)C(=O)C1=Cc1ccc(Cl)cc1Cl ZINC000017056180 556654631 /nfs/dbraw/zinc/65/46/31/556654631.db2.gz UOLLCFAPZDSDLM-MLPAPPSSSA-N -1 0 429.181 4.883 50 10 IJCARM O=C([O-])c1cccc(N2N=C(C(F)(F)F)/C(=C/c3ccc(-c4ccccc4)o3)C2=O)c1 ZINC000002971481 556803682 /nfs/dbraw/zinc/80/36/82/556803682.db2.gz RXBGVKDLDKITDY-ATVHPVEESA-N -1 0 426.350 4.993 50 10 IJCARM O=C([O-])CN(Cc1cc(Cl)ccc1O)C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000725241004 557133002 /nfs/dbraw/zinc/13/30/02/557133002.db2.gz REZVAMOMQVTKNB-UHFFFAOYSA-N -1 0 437.879 4.881 50 10 IJCARM Cc1cc(C=C2C(=O)[N-]C(=O)N(c3cccc(C)c3)C2=O)c(C)n1-c1cc(C)cc(C)c1 ZINC000000843367 557810511 /nfs/dbraw/zinc/81/05/11/557810511.db2.gz JMDGRIKMFRFJJO-OEAKJJBVSA-N -1 0 427.504 4.890 50 10 IJCARM O=C([O-])c1ccc(NC(=O)CCCN2C(=O)S/C(=C/c3ccccc3)C2=S)cc1 ZINC000001236312 562920989 /nfs/dbraw/zinc/92/09/89/562920989.db2.gz JQYDWIFEFYUJLG-GHRIWEEISA-N -1 0 426.519 4.641 50 10 IJCARM Cc1nn(-c2ccccc2)c(Cl)c1/C=C1\SC(=S)N(CCCCCC(=O)[O-])C1=O ZINC000003180780 562932678 /nfs/dbraw/zinc/93/26/78/562932678.db2.gz VIZMVONYWAFVSZ-VBKFSLOCSA-N -1 0 449.985 4.680 50 10 IJCARM CCOc1ccc(NC(=O)Cn2c(CCC(=O)[O-])ccc2-c2ccc(Cl)cc2)cc1 ZINC000008612590 562959248 /nfs/dbraw/zinc/95/92/48/562959248.db2.gz MTAJDBAROXFUJM-UHFFFAOYSA-N -1 0 426.900 4.863 50 10 IJCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(C)n(-c4cccc(F)c4)c3C)C2=O)cc1 ZINC000032109639 568781456 /nfs/dbraw/zinc/78/14/56/568781456.db2.gz WRLPPQCQNBOMLP-CIAFOILYSA-N -1 0 433.439 4.749 50 10 IJCARM CCOc1cc(/C=C2/C(=O)[N-]N(c3ccc(C)c(Cl)c3)C2=O)cc(Cl)c1OCC ZINC000015822007 568840061 /nfs/dbraw/zinc/84/00/61/568840061.db2.gz YEFVDCLKNNAPJL-NVNXTCNLSA-N -1 0 435.307 4.561 50 10 IJCARM CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)[C@H]3CCCC[C@H]3C(=O)[O-])c2C(=O)OC)C1 ZINC000239121249 568910618 /nfs/dbraw/zinc/91/06/18/568910618.db2.gz JOFPCFCXVBWLKW-QLFBSQMISA-N -1 0 435.586 4.905 50 10 IJCARM O=C([O-])[C@@H](c1ccccc1)N1C(=O)/C(=C/c2ccc3cccc(Cl)c3n2)SC1=S ZINC000054360921 568940769 /nfs/dbraw/zinc/94/07/69/568940769.db2.gz CINFYVFMSBOOHJ-MUMAZLPKSA-N -1 0 440.933 4.915 50 10 IJCARM Cc1cc(/C=C2/C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)c(C)n1-c1cccc2ccccc21 ZINC000002374262 569289307 /nfs/dbraw/zinc/28/93/07/569289307.db2.gz VTWQYZGGWJJXOR-HMAPJEAMSA-N -1 0 439.471 4.502 50 10 IJCARM CC1=NN(c2ccccc2)C(=O)/C1=C\c1cn(CCC(=O)[O-])nc1-c1cc2ccccc2o1 ZINC000009581147 569297343 /nfs/dbraw/zinc/29/73/43/569297343.db2.gz HWMIAHSADQSGDC-MOSHPQCFSA-N -1 0 440.459 4.577 50 10 IJCARM CN(C)c1ccc([C@H]2CC(c3c([O-])c4ccccc4oc3=O)=NN2c2ccccc2)cc1 ZINC000013120489 569311105 /nfs/dbraw/zinc/31/11/05/569311105.db2.gz SRPNYYOWOVUYIP-JOCHJYFZSA-N -1 0 425.488 4.920 50 10 IJCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3cccc(Cl)c3C)C2=O)cc(Cl)c1O ZINC000038170039 569462230 /nfs/dbraw/zinc/46/22/30/569462230.db2.gz YOOWGBRISIQJBG-GHXNOFRVSA-N -1 0 435.263 4.913 50 10 IJCARM Cc1ccc(C)n1N1C(=O)/C(=C/c2ccc(-c3cccc(C(=O)[O-])c3C)o2)SC1=S ZINC000009233796 569513913 /nfs/dbraw/zinc/51/39/13/569513913.db2.gz DBXNRMKMCHSRRI-ODLFYWEKSA-N -1 0 438.530 4.909 50 10 IJCARM O=C([O-])c1cccc(N2C(=O)/C(=C\c3ccc4cccc(Cl)c4n3)SC2=S)c1 ZINC000009420736 569532741 /nfs/dbraw/zinc/53/27/41/569532741.db2.gz LWLHFMGTVKYVAO-MHWRWJLKSA-N -1 0 426.906 4.992 50 10 IJCARM CC[C@H](C)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccn3Cc3ccccc3)C2=O)cc1 ZINC000009427715 132234362 /nfs/dbraw/zinc/23/43/62/132234362.db2.gz SGLXTYFFVRLTFK-PAJXCOJRSA-N -1 0 427.504 4.716 50 10 IJCARM Cc1cc(C=C2C(=O)[N-]C(=S)N(c3ccc(C)c(C)c3)C2=O)c(C)n1-c1cccnc1 ZINC000008738444 132292448 /nfs/dbraw/zinc/29/24/48/132292448.db2.gz RHIRJISTFRLDJB-CIAFOILYSA-N -1 0 430.533 4.778 50 10 IJCARM Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3C)C2=O)c(C)n1-c1ccc(C)cc1 ZINC000013549398 132349494 /nfs/dbraw/zinc/34/94/94/132349494.db2.gz JXFYKMQFTRWVNE-KGENOOAVSA-N -1 0 429.545 4.542 50 10 IJCARM O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc(-c2ccc(Cl)cc2)o1 ZINC000013551079 132349656 /nfs/dbraw/zinc/34/96/56/132349656.db2.gz ARHRKXOABDRJHG-GZTJUZNOSA-N -1 0 427.243 4.920 50 10 IJCARM COC(=O)c1c(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)[O-])sc2c1CC[C@@H](c1ccccc1)C2 ZINC000012417721 521766623 /nfs/dbraw/zinc/76/66/23/521766623.db2.gz XWRKLBVHUOQXMV-ZACQAIPSSA-N -1 0 441.549 4.637 50 10 IJCARM Cc1cc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)c(C)n1-c1ccc(Cl)c(Cl)c1 ZINC000002988981 555874560 /nfs/dbraw/zinc/87/45/60/555874560.db2.gz XQIRFZJAYBGQNJ-GIDUJCDVSA-N -1 0 441.361 4.687 50 10 IJCARM CCOC(=O)c1c(NC(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C(=O)[O-])sc2c1CC[C@@H](C(C)(C)C)C2 ZINC000008454392 556185057 /nfs/dbraw/zinc/18/50/57/556185057.db2.gz ZSQKXDMCMBONPL-FOOXYVKASA-N -1 0 447.597 4.761 50 10 IJCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4cc([N+](=O)[O-])ccc4C)o3)C2=O)cc1 ZINC000017045034 556654363 /nfs/dbraw/zinc/65/43/63/556654363.db2.gz ZDZJDRCPSRMRIC-UNOMPAQXSA-N -1 0 447.403 4.679 50 10 IJCARM O=C([O-])CCNC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1cccc(C(F)(F)F)c1)N2 ZINC000217683570 557173344 /nfs/dbraw/zinc/17/33/44/557173344.db2.gz HDDVJUMMISFTBQ-CBGDNZLLSA-N -1 0 430.426 4.736 50 10 IJCARM COc1ccccc1N=Nc1c(C)[n-]n(-c2nc(-c3cccc([N+](=O)[O-])c3)cs2)c1=O ZINC000100525276 557263679 /nfs/dbraw/zinc/26/36/79/557263679.db2.gz VUMZSHQKPUDQCA-KGNHYALCSA-N -1 0 436.453 4.602 50 10 IJCARM CC(=O)Nc1ccc(S(=O)(=O)[N-]c2nc(-c3ccc(C(C)(C)C)cc3)cs2)cc1 ZINC000000657193 562918909 /nfs/dbraw/zinc/91/89/09/562918909.db2.gz HNEKPSVKTUSSRZ-UHFFFAOYSA-N -1 0 429.567 4.867 50 10 IJCARM O=C([O-])CCCN1C(=O)/C(=C/c2ccc(-c3nc4ccccc4s3)o2)SC1=S ZINC000002415874 562927540 /nfs/dbraw/zinc/92/75/40/562927540.db2.gz WVXZZGALNSGPLY-GDNBJRDFSA-N -1 0 430.532 4.622 50 10 IJCARM CCCOc1ccc(Br)cc1/C=C1/C(=O)N(c2cccc(C(=O)[O-])c2)N=C1C ZINC000013914294 569157319 /nfs/dbraw/zinc/15/73/19/569157319.db2.gz AZZUYYBTTMFOIJ-LDADJPATSA-N -1 0 443.297 4.742 50 10 IJCARM O=C1C=C(S(=O)(=O)[O-])c2cc([N+](=O)[O-])ccc2C1=NNc1c(O)ccc2ccccc21 ZINC000257101384 569262938 /nfs/dbraw/zinc/26/29/38/569262938.db2.gz SXYCCJAPZKHOLS-UHFFFAOYSA-N -1 0 439.405 4.975 50 10 IJCARM COC(=O)C[C@@H](c1cccc(C)c1)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096221700 569387063 /nfs/dbraw/zinc/38/70/63/569387063.db2.gz QIVVMSXSYNUIOA-KRWDZBQOSA-N -1 0 446.455 4.580 50 10 biogenic IJCARM Cc1cc(C)c(S(=O)(=O)Nc2cc(SCCC(=O)[O-])c(O)c3ccccc23)c(C)c1 ZINC000008870720 569480603 /nfs/dbraw/zinc/48/06/03/569480603.db2.gz XYRBEVSYGNKIGD-UHFFFAOYSA-N -1 0 445.562 4.838 50 10 IJCARM O=C([O-])c1ccc(Cl)c(-c2ccc(/C=C3\NC(=O)N(Cc4ccccc4F)C3=O)o2)c1 ZINC000009109371 569501897 /nfs/dbraw/zinc/50/18/97/569501897.db2.gz DOLGBNSHCVNTMI-ZDLGFXPLSA-N -1 0 440.814 4.530 50 10 IJCARM O=C([O-])[C@H](c1ccccc1)N1C(=O)/C(=C\c2ccc3cccc(Cl)c3n2)SC1=S ZINC000009423236 569532933 /nfs/dbraw/zinc/53/29/33/569532933.db2.gz CINFYVFMSBOOHJ-FYXHJSOBSA-N -1 0 440.933 4.915 50 10 IJCARM Cc1ccccc1Cn1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccccc3)C2=O)c2ccccc21 ZINC000001168775 132238008 /nfs/dbraw/zinc/23/80/08/132238008.db2.gz QDOOIEIYDROOML-HAHDFKILSA-N -1 0 435.483 4.664 50 10 IJCARM O=C1[N-]C(=S)N(c2ccc(F)cc2)C(=O)C1=Cc1cccn1-c1ccc(Cl)cc1 ZINC000002387493 132253522 /nfs/dbraw/zinc/25/35/22/132253522.db2.gz AITYLPUKXUFSDL-PDGQHHTCSA-N -1 0 425.872 4.941 50 10 IJCARM O=C1[N-]C(=O)N(c2ccccc2F)C(=O)C1=Cc1ccc(Sc2nc3ccccc3[nH]2)o1 ZINC000008737892 132292303 /nfs/dbraw/zinc/29/23/03/132292303.db2.gz BVCGEJZBGDARKR-ACCUITESSA-N -1 0 448.435 4.953 50 10 IJCARM Cc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)c(C)n1-c1cccc(C)c1C ZINC000008914319 132297994 /nfs/dbraw/zinc/29/79/94/132297994.db2.gz UOMVZQOOGRRXFU-FYJGNVAPSA-N -1 0 431.467 4.721 50 10 IJCARM Cc1cc(C=C2C(=O)[N-]C(=O)N(c3ccccc3C)C2=O)c(C)n1-c1ccc(Cl)cc1 ZINC000009191425 132308007 /nfs/dbraw/zinc/30/80/07/132308007.db2.gz WTAXSXDEXXXSRF-MOSHPQCFSA-N -1 0 433.895 4.722 50 10 IJCARM COC(=O)c1c(NC(=O)[C@@H]2CCCC[C@H]2C(=O)[O-])sc2c1CC[C@@H](c1ccccc1)C2 ZINC000012417725 521765585 /nfs/dbraw/zinc/76/55/85/521765585.db2.gz XWRKLBVHUOQXMV-BRWVUGGUSA-N -1 0 441.549 4.637 50 10 IJCARM COc1cc(/C=C2\SC(=S)N(c3cccc(C(=O)[O-])c3)C2=O)ccc1OC(C)C ZINC000012566362 521977325 /nfs/dbraw/zinc/97/73/25/521977325.db2.gz MRMHBBADPLARKV-ZDLGFXPLSA-N -1 0 429.519 4.586 50 10 IJCARM O=C1[N-]C(=S)N(c2ccc(F)cc2)C(=O)C1=Cc1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000001139980 526940076 /nfs/dbraw/zinc/94/00/76/526940076.db2.gz KKGYKUNXNSOSKX-LFIBNONCSA-N -1 0 437.408 4.666 50 10 IJCARM O=C([O-])CNC(=O)c1cc2c3c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(F)cc1)N3C[C@@H]1CC=C[C@@H]21 ZINC000239284870 527612450 /nfs/dbraw/zinc/61/24/50/527612450.db2.gz CHCMADLQVTZXLM-FHAWQSFUSA-N -1 0 444.506 4.534 50 10 IJCARM O=C([O-])CCN1C(=O)/C(=C\c2cccc(OCc3ccc(Cl)cc3)c2)SC1=S ZINC000001454725 555699998 /nfs/dbraw/zinc/69/99/98/555699998.db2.gz JZQFHGSMNZKGQN-GZTJUZNOSA-N -1 0 433.938 4.595 50 10 IJCARM O=C1C=C(S(=O)(=O)[O-])c2cc([N+](=O)[O-])ccc2C1=NNc1ccc2ccccc2c1O ZINC000003953823 555951414 /nfs/dbraw/zinc/95/14/14/555951414.db2.gz GDHWAXDSTKHEAZ-QURGRASLSA-N -1 0 439.405 4.975 50 10 in-vitro IJCARM CCOC(=O)c1c(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)[O-])sc2c1CC[C@H](C(C)(C)C)C2 ZINC000003983176 555952209 /nfs/dbraw/zinc/95/22/09/555952209.db2.gz FRXLAJHLCSTUGA-RRFJBIMHSA-N -1 0 433.570 4.681 50 10 IJCARM CCOC(=O)c1c(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)[O-])sc2c1CC[C@@H](C(C)(C)C)C2 ZINC000004124167 555965746 /nfs/dbraw/zinc/96/57/46/555965746.db2.gz LWLNRGPRSNBZGO-KFWWJZLASA-N -1 0 435.586 4.905 50 10 IJCARM O=C1[N-]C(=O)N(Cc2ccco2)C(=O)C1=Cc1ccc(Sc2ccc(Cl)cc2)o1 ZINC000008737905 556204794 /nfs/dbraw/zinc/20/47/94/556204794.db2.gz BOAPJJHHVFBUAM-MHWRWJLKSA-N -1 0 428.853 4.544 50 10 IJCARM Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C)c(C)c3)C2=O)c(C)n1-c1ccc(F)cc1 ZINC000009311205 556279607 /nfs/dbraw/zinc/27/96/07/556279607.db2.gz WFFZOTGPLLDLJH-LPYMAVHISA-N -1 0 447.535 4.681 50 10 IJCARM Cc1ccc(COc2ccccc2/C=C2/SC(=S)N(CCCC(=O)[O-])C2=O)cc1 ZINC000032694337 556546630 /nfs/dbraw/zinc/54/66/30/556546630.db2.gz POGWOOCABJPIAY-CPNJWEJPSA-N -1 0 427.547 4.640 50 10 IJCARM CC(=O)Oc1ccc(-n2c(C)cc(C=C3C(=O)[N-]C(=O)N(c4ccccc4)C3=O)c2C)cc1 ZINC000033926489 556733500 /nfs/dbraw/zinc/73/35/00/556733500.db2.gz XPZPKSDACQJDFZ-HMAPJEAMSA-N -1 0 443.459 4.526 50 10 IJCARM COc1ccc(-c2csc(-n3[n-]c(C)c(N=Nc4ccc([N+](=O)[O-])cc4)c3=O)n2)cc1 ZINC000100510784 557262926 /nfs/dbraw/zinc/26/29/26/557262926.db2.gz QEGSTOQJABMUFG-CCWVLBSLSA-N -1 0 436.453 4.602 50 10 IJCARM O=C1[N-]N(c2cccc(C(F)(F)F)c2)C(=O)/C1=C/c1ccc(OCc2ccccc2)cc1 ZINC000000841397 557682373 /nfs/dbraw/zinc/68/23/73/557682373.db2.gz FTEQXEQNEJHHPL-FYJGNVAPSA-N -1 0 438.405 4.746 50 10 IJCARM N=C1/C(=C\c2ccc(-c3ccc(C(=O)[O-])cc3)o2)C(=O)N=C2SC=C(c3ccccc3)N21 ZINC000001167488 562920758 /nfs/dbraw/zinc/92/07/58/562920758.db2.gz PGHQBHPIVJYUDE-SCORJZKRSA-N -1 0 441.468 4.949 50 10 IJCARM CCCCOC(=O)c1c(NC(=O)[C@@H]2CC(C)=C(C)C[C@@H]2C(=O)[O-])sc2c1CCCC2 ZINC000002108994 568742745 /nfs/dbraw/zinc/74/27/45/568742745.db2.gz JUAZUUJSOMLSTG-SJORKVTESA-N -1 0 433.570 4.970 50 10 IJCARM CC(C)n1[nH]c(=O)c2c1nc1c3ccc(O)c([O-])c3oc1c2C1=Cc2ccccc2O[C@H]1C ZINC000085879305 568839004 /nfs/dbraw/zinc/83/90/04/568839004.db2.gz HWGGWIZIZXNCBV-LBPRGKRZSA-N -1 0 443.459 4.938 50 10 biogenic IJCARM O=C([O-])CCCCCN1C(=O)/C(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)SC1=S ZINC000002406252 569300114 /nfs/dbraw/zinc/30/01/14/569300114.db2.gz MOEAXKBUCKZZJK-ATVHPVEESA-N -1 0 446.506 4.701 50 10 IJCARM CCC[C@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(-c3ccc(C)c([N+](=O)[O-])c3)o2)SC1=S ZINC000013073939 569309104 /nfs/dbraw/zinc/30/91/04/569309104.db2.gz AJGWGQLFNQMHHF-NGWPFTMJSA-N -1 0 446.506 4.618 50 10 IJCARM CCC[C@@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(-c3ccc(C)c([N+](=O)[O-])c3)o2)SC1=S ZINC000013073937 569309140 /nfs/dbraw/zinc/30/91/40/569309140.db2.gz AJGWGQLFNQMHHF-FBJMNJBLSA-N -1 0 446.506 4.618 50 10 IJCARM O=c1c2ccc([O-])c(CN3CCOCC3)c2oc(C(F)(F)F)c1-c1ccc(Cl)cc1 ZINC000019791510 569329242 /nfs/dbraw/zinc/32/92/42/569329242.db2.gz LDOTWLNPIAORCR-UHFFFAOYSA-N -1 0 439.817 4.670 50 10 biogenic IJCARM O=C1[N-]C(=O)C(=Cc2cc(-c3ccccc3)n(-c3ccccc3)c2-c2ccccc2)C(=O)N1 ZINC000009309871 569521705 /nfs/dbraw/zinc/52/17/05/569521705.db2.gz WRIYGSXBVABJTF-UHFFFAOYSA-N -1 0 433.467 4.561 50 10 IJCARM CCC[C@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(-c3ccc(C)c([N+](=O)[O-])c3)o2)SC1=S ZINC000010232795 569579329 /nfs/dbraw/zinc/57/93/29/569579329.db2.gz AJGWGQLFNQMHHF-AYCSXLNKSA-N -1 0 446.506 4.618 50 10 IJCARM O=C([O-])c1ccc(N2C(=O)/C(=C\c3ccc(-c4ccccc4F)o3)SC2=S)cc1O ZINC000010232897 569579343 /nfs/dbraw/zinc/57/93/43/569579343.db2.gz NGNOCVLWAMCEPG-VCHYOVAHSA-N -1 0 441.461 4.895 50 10 IJCARM Cc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)c(C)n1-c1ccc(F)cc1 ZINC000002306862 132251643 /nfs/dbraw/zinc/25/16/43/132251643.db2.gz VQVYPRIGZUHKFF-NDENLUEZSA-N -1 0 437.858 4.553 50 10 IJCARM CCOc1ccc(N2C(=O)C(=Cc3ccc(N4CCCCCC4)cc3)C(=O)[N-]C2=S)cc1 ZINC000009111116 132303195 /nfs/dbraw/zinc/30/31/95/132303195.db2.gz RLPCPIWVDCKLKI-OQKWZONESA-N -1 0 449.576 4.708 50 10 IJCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3c4ccccc4[nH]c3-c3ccccc3)C2=O)cc1 ZINC000009129325 132305567 /nfs/dbraw/zinc/30/55/67/132305567.db2.gz GEIZDRSYOHHSOM-RCCKNPSSSA-N -1 0 437.455 4.510 50 10 IJCARM Cc1cc(/C=C2/C(=O)[N-]C(=S)N(c3cccc(C)c3C)C2=O)c(C)n1-c1ccc(F)cc1 ZINC000009311466 132313460 /nfs/dbraw/zinc/31/34/60/132313460.db2.gz RKLVZRIKFLYBES-BKUYFWCQSA-N -1 0 447.535 4.681 50 10 IJCARM CCc1ccc(-n2c(C)cc(/C=C3/C(=O)[N-]C(=S)N(c4ccc(F)cc4)C3=O)c2C)cc1 ZINC000000980535 555593410 /nfs/dbraw/zinc/59/34/10/555593410.db2.gz LYSNBPOVFZJFPB-HMAPJEAMSA-N -1 0 447.535 4.627 50 10 IJCARM O=C([O-])COc1cccc(/C=C2/SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)c1 ZINC000002121689 555745268 /nfs/dbraw/zinc/74/52/68/555745268.db2.gz QOWSIQORRACASI-OVCLIPMQSA-N -1 0 439.436 4.575 50 10 IJCARM COc1ccc(N2C(=O)C(=Cc3cc(C)n(-c4ccccc4)c3C)C(=O)[N-]C2=S)cc1 ZINC000008741335 556207059 /nfs/dbraw/zinc/20/70/59/556207059.db2.gz AZKOZKZVNFNXQH-KGENOOAVSA-N -1 0 431.517 4.774 50 10 IJCARM O=C1[N-]N(c2ccccc2)C(=O)/C1=C\c1ccc(OCCCOc2ccc(Cl)cc2)cc1 ZINC000013897504 556330153 /nfs/dbraw/zinc/33/01/53/556330153.db2.gz HNPZQFCFIASCLI-QJOMJCCJSA-N -1 0 448.906 4.649 50 10 IJCARM COc1ccc(OC)c(S(=O)(=O)[N-]c2nc(-c3ccc(Cl)c(Cl)c3)cs2)c1 ZINC000028248642 556446972 /nfs/dbraw/zinc/44/69/72/556446972.db2.gz COESUHKLLBOINE-UHFFFAOYSA-N -1 0 445.349 4.935 50 10 IJCARM O=C1[N-]N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc(-c2ccc(Br)cc2)o1 ZINC000098087313 557123870 /nfs/dbraw/zinc/12/38/70/557123870.db2.gz QBBRPRYBYPUWOY-GZTJUZNOSA-N -1 0 443.684 4.824 50 10 IJCARM Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(C)c3)C2=O)c(C)n1-c1ccc(C)cc1 ZINC000102561573 557129957 /nfs/dbraw/zinc/12/99/57/557129957.db2.gz MNPJKTMDXXDGBM-HYARGMPZSA-N -1 0 429.545 4.542 50 10 IJCARM O=C1C=C(S(=O)(=O)[O-])c2cc([N+](=O)[O-])ccc2C1=NNc1c(O)ccc2ccccc21 ZINC000004261856 562942980 /nfs/dbraw/zinc/94/29/80/562942980.db2.gz SXYCCJAPZKHOLS-QURGRASLSA-N -1 0 439.405 4.975 50 10 IJCARM CCOc1ccc(/C=C2\SC(=S)N([C@H](C(=O)[O-])c3ccccc3)C2=O)cc1OCC ZINC000001271142 568775549 /nfs/dbraw/zinc/77/55/49/568775549.db2.gz AEZDCXZCJGJRLU-LJLZWOEMSA-N -1 0 443.546 4.511 50 10 IJCARM CC(=O)N(C)c1ccc(N=Nc2c(C)[n-]n(-c3nc(-c4ccccc4)cs3)c2=O)cc1 ZINC000252626620 569203441 /nfs/dbraw/zinc/20/34/41/569203441.db2.gz RCGVWGQVJPIYAA-FQEVSTJZSA-N -1 0 432.509 4.668 50 10 IJCARM Cc1cc(C=C2C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)c(C)n1-c1ccc(C)cn1 ZINC000096563980 569401336 /nfs/dbraw/zinc/40/13/36/569401336.db2.gz QUDGJZBGZNRWDW-YBFXNURJSA-N -1 0 434.496 4.608 50 10 IJCARM CSCC[C@@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(-c3ccc(C)cc3)o2)SC1=S ZINC000008823923 569477135 /nfs/dbraw/zinc/47/71/35/569477135.db2.gz MWZSNBQSTNQRNQ-VUVCFOEZSA-N -1 0 433.576 4.663 50 10 IJCARM CC1=NN(c2cccc(C(=O)[O-])c2)C(=O)/C1=C\c1ccc(-c2ccc(C)cc2[N+](=O)[O-])o1 ZINC000008843030 569478474 /nfs/dbraw/zinc/47/84/74/569478474.db2.gz IBCCWAKXESZMEJ-UNOMPAQXSA-N -1 0 431.404 4.668 50 10 IJCARM Cc1[nH]c2ccccc2c1-c1csc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)n1 ZINC000009506773 569541843 /nfs/dbraw/zinc/54/18/43/569541843.db2.gz MUUPGXALGNQZTE-UHFFFAOYSA-N -1 0 428.495 4.617 50 10 IJCARM O=C1[N-]C(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C\c1ccc(-c2ccc(F)cc2)o1 ZINC000001172840 132238241 /nfs/dbraw/zinc/23/82/41/132238241.db2.gz IXJPNVOGVZBOIO-BOPFTXTBSA-N -1 0 426.856 4.570 50 10 IJCARM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(Cc4cccc(C)c4)c4ccccc34)C2=O)cc1 ZINC000002306714 132251587 /nfs/dbraw/zinc/25/15/87/132251587.db2.gz ABASRYLJKVJDIQ-BUVRLJJBSA-N -1 0 449.510 4.973 50 10 IJCARM Cc1cc(C)cc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCc4ccc(F)cc4)cc3)C2=O)c1 ZINC000004209075 132270963 /nfs/dbraw/zinc/27/09/63/132270963.db2.gz XLRHQLKYCVBGLT-OEAKJJBVSA-N -1 0 444.462 4.688 50 10 IJCARM O=C1[N-]C(=S)N(c2cccc(Cl)c2)C(=O)C1=Cc1ccc(-c2ccc(F)cc2)o1 ZINC000008768757 132293791 /nfs/dbraw/zinc/29/37/91/132293791.db2.gz GWSNLKFSYGTTAJ-BOPFTXTBSA-N -1 0 426.856 4.982 50 10 IJCARM CCc1ccccc1N1C(=O)[N-]C(=O)C(=Cc2cn(Cc3ccccc3)c3ccccc23)C1=O ZINC000013570243 132350666 /nfs/dbraw/zinc/35/06/66/132350666.db2.gz BWTAMKFYHAMGSE-XQNSMLJCSA-N -1 0 449.510 4.918 50 10 IJCARM N=C1/C(=C/c2ccc(-c3ccc(C(=O)[O-])cc3)o2)C(=O)N=C2SC(C3CCCCC3)=NN21 ZINC000012285451 526836376 /nfs/dbraw/zinc/83/63/76/526836376.db2.gz NZHSJHNXFBAAHT-XKVLWOBQSA-N -1 0 448.504 4.844 50 10 IJCARM CCCCN1CCc2cc(C=C3C(=O)[N-]C(=S)N(c4ccccc4OC)C3=O)ccc21 ZINC000002378849 535275496 /nfs/dbraw/zinc/27/54/96/535275496.db2.gz CHSRKJSTUBWURM-OBGWFSINSA-N -1 0 435.549 4.529 50 10 IJCARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(C)n(-c4ccc(C)cc4)c3C)C2=O)cc1 ZINC000009428282 536184046 /nfs/dbraw/zinc/18/40/46/536184046.db2.gz DFCHLBOJKGJLRH-HAHDFKILSA-N -1 0 427.504 4.631 50 10 IJCARM COc1ccc(Br)cc1C=C1C(=O)[N-]C(=O)N(c2ccc(C)c(Cl)c2)C1=O ZINC000008834459 536633531 /nfs/dbraw/zinc/63/35/31/536633531.db2.gz ZNLCFIFTQAUNAZ-RIYZIHGNSA-N -1 0 449.688 4.926 50 10 IJCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(C)n(-c4cc(C)cc(C)c4)c3C)C2=O)cc1 ZINC000008914555 536658189 /nfs/dbraw/zinc/65/81/89/536658189.db2.gz RPMZZHATNUBMQA-OEAKJJBVSA-N -1 0 443.503 4.590 50 10 IJCARM COc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)cc(Cl)c1OCc1cccc(C)c1 ZINC000000640845 555518419 /nfs/dbraw/zinc/51/84/19/555518419.db2.gz CCMYCYOCCACDSF-UDWIEESQSA-N -1 0 448.906 4.697 50 10 IJCARM O=C([O-])CN1C(=O)/C(=C\c2ccc(OCc3cccc4ccccc43)cc2)SC1=S ZINC000002998187 555876670 /nfs/dbraw/zinc/87/66/70/555876670.db2.gz KLLVSZKCWUHOGK-UDWIEESQSA-N -1 0 435.526 4.705 50 10 IJCARM CN1c2ccccc2C(C)(C)/C1=C\C=C1\SC(=S)N(c2cccc(C(=O)[O-])c2)C1=O ZINC000004782589 556011489 /nfs/dbraw/zinc/01/14/89/556011489.db2.gz JNKCSQFMRXPTGK-GDAWTGGTSA-N -1 0 436.558 4.945 50 10 IJCARM O=C([O-])c1cc(-c2ccc(/C=C3\NC(=O)N(Cc4ccc(F)cc4)C3=O)o2)ccc1Cl ZINC000009144632 556249151 /nfs/dbraw/zinc/24/91/51/556249151.db2.gz ZQEFZKJGUJIKLG-ZDLGFXPLSA-N -1 0 440.814 4.530 50 10 IJCARM O=C([O-])CCN1C(=O)/C(=C\c2ccc(-c3cc(Cl)ccc3Cl)o2)SC1=S ZINC000013343418 556502720 /nfs/dbraw/zinc/50/27/20/556502720.db2.gz GEGZJEMAKPWCJQ-RIYZIHGNSA-N -1 0 428.318 4.929 50 10 IJCARM Cc1[nH]c2ccccc2c1/C=C1/C(=O)[N-]C(=S)N(c2cc(Cl)cc(Cl)c2)C1=O ZINC000015836735 556555659 /nfs/dbraw/zinc/55/56/59/556555659.db2.gz WDOQPBPTUUBRBZ-SXGWCWSVSA-N -1 0 430.316 4.614 50 10 IJCARM CCCOc1c(/C=C2/C(=O)N(c3cccc(C(=O)[O-])c3)N=C2C)cc(Cl)cc1OC ZINC000013914379 556662166 /nfs/dbraw/zinc/66/21/66/556662166.db2.gz WKSMVCCYEODPEA-WOJGMQOQSA-N -1 0 428.872 4.642 50 10 IJCARM Cc1ccc(-n2cccc2/C=C2\C(=O)[N-]C(=S)N(c3ccc(C)cc3C)C2=O)c(C)c1 ZINC000017299974 556674827 /nfs/dbraw/zinc/67/48/27/556674827.db2.gz OZSYOPRVRHGSPS-XSFVSMFZSA-N -1 0 429.545 4.542 50 10 IJCARM O=c1c2ccc([O-])c(CN3CCOCC3)c2oc(C(F)(F)F)c1-c1ccccc1Cl ZINC000019791515 556915283 /nfs/dbraw/zinc/91/52/83/556915283.db2.gz ADJJEQLHBFTACL-UHFFFAOYSA-N -1 0 439.817 4.670 50 10 biogenic IJCARM COC(=O)C1=C(C)N(c2cc(Cl)cc(Cl)c2)C(=O)/C1=C/c1ccc(C(=O)[O-])cc1 ZINC000033332202 557117183 /nfs/dbraw/zinc/11/71/83/557117183.db2.gz RUMVLQZQRDRARF-REZTVBANSA-N -1 0 432.259 4.569 50 10 IJCARM COc1cccc([C@@H]2Nc3c(C(=O)[O-])cc(Br)cc3[C@@H]3C=CC[C@H]32)c1OC ZINC000016447847 557151616 /nfs/dbraw/zinc/15/16/16/557151616.db2.gz FVVYCRYJKIXAPC-SNUQEOBHSA-N -1 0 430.298 4.991 50 10 IJCARM CC[C@@H](C(=O)[O-])N1C(=O)/C(=C\c2ccccc2OCc2ccc(C)cc2)SC1=S ZINC000026771460 557247797 /nfs/dbraw/zinc/24/77/97/557247797.db2.gz WHBXWRIONMPOQF-DAQNXSASSA-N -1 0 427.547 4.638 50 10 IJCARM O=C([O-])CCNC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccc(C(F)(F)F)cc1)N2 ZINC000103020623 557416374 /nfs/dbraw/zinc/41/63/74/557416374.db2.gz KMFHFGWWJSQPCT-LZJOCLMNSA-N -1 0 430.426 4.736 50 10 IJCARM CCCCCOc1ccc(NS(=O)(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)cc1 ZINC000003832805 568754617 /nfs/dbraw/zinc/75/46/17/568754617.db2.gz ACRQVQOZHSSRMD-UHFFFAOYSA-N -1 0 449.528 4.832 50 10 IJCARM CCOc1ccc(/C=C2\C(=O)N(c3ccc(C(=O)[O-])cc3)N=C2C(F)(F)F)cc1OCC ZINC000032099627 568780535 /nfs/dbraw/zinc/78/05/35/568780535.db2.gz GVEXKTVEFKRIMY-WJDWOHSUSA-N -1 0 448.397 4.531 50 10 IJCARM Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cc(Cl)cc(Cl)c3)C2=O)c(C)n1C1CC1 ZINC000096247355 569388027 /nfs/dbraw/zinc/38/80/27/569388027.db2.gz DHARVJGOKODZRZ-UBKPWBPPSA-N -1 0 434.348 4.578 50 10 IJCARM O=C([O-])[C@@H](c1ccccc1)N1C(=O)/C(=C\c2ccc3cccc(Cl)c3n2)SC1=S ZINC000032046760 569459009 /nfs/dbraw/zinc/45/90/09/569459009.db2.gz CINFYVFMSBOOHJ-QIPHDZALSA-N -1 0 440.933 4.915 50 10 IJCARM COc1cccc(/C=C2\C(=O)N(c3ccc(C(=O)[O-])cc3)N=C2C)c1OCc1ccccc1 ZINC000008444323 569464754 /nfs/dbraw/zinc/46/47/54/569464754.db2.gz ARFRUENRCVAUGT-JCMHNJIXSA-N -1 0 442.471 4.779 50 10 IJCARM Cc1oc2c(ccc([O-])c2CN2CCN(c3ccccc3O)CC2)c(=O)c1-c1ccccc1 ZINC000040024787 569482808 /nfs/dbraw/zinc/48/28/08/569482808.db2.gz VQLQISGEZBPDRE-UHFFFAOYSA-N -1 0 442.515 4.502 50 10 IJCARM CCN1C(=O)[N-]C(=O)C(=Cc2cn(CCOc3ccccc3Cl)c3ccccc23)C1=O ZINC000009111070 569502254 /nfs/dbraw/zinc/50/22/54/569502254.db2.gz BIKMUFZGQYTXEI-LGMDPLHJSA-N -1 0 437.883 4.696 50 10 IJCARM CC[C@@H](C)Oc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)cc1Cl ZINC000001155075 132237800 /nfs/dbraw/zinc/23/78/00/132237800.db2.gz NGDAMMOUBBFTKW-CLXYIWAZSA-N -1 0 426.900 4.801 50 10 IJCARM Cc1ccc(Cn2cc(/C=C3/C(=O)[N-]C(=O)N(c4ccccc4)C3=O)c3ccccc32)cc1 ZINC000002232906 132249607 /nfs/dbraw/zinc/24/96/07/132249607.db2.gz XVAXPALMLZIHRB-HAHDFKILSA-N -1 0 435.483 4.664 50 10 IJCARM Cc1cc(C)cc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4ccc([N+](=O)[O-])cc4)o3)C2=O)c1 ZINC000002293113 132251435 /nfs/dbraw/zinc/25/14/35/132251435.db2.gz BZFLILPDUCCHRS-XDHOZWIPSA-N -1 0 431.404 4.978 50 10 IJCARM O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/c1ccc(-c2ccccc2)cc1 ZINC000009762469 132328459 /nfs/dbraw/zinc/32/84/59/132328459.db2.gz LXFVMACKSLLPDY-XSFVSMFZSA-N -1 0 447.288 4.783 50 10 IJCARM Cc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)c(C)n1-c1cccc(Cl)c1 ZINC000013553062 132349812 /nfs/dbraw/zinc/34/98/12/132349812.db2.gz WCECZPPCRFVFPZ-RGVLZGJSSA-N -1 0 437.858 4.553 50 10 IJCARM CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4ccccc4[N+](=O)[O-])o3)C2=O)cc1 ZINC000015723344 521036464 /nfs/dbraw/zinc/03/64/64/521036464.db2.gz SVDFVBJFWZLLGQ-AQTBWJFISA-N -1 0 447.403 4.760 50 10 IJCARM O=C1[N-]N(c2ccccc2)C(=O)/C1=C\c1cc(Cl)ccc1OCCCOc1ccccc1 ZINC000035190583 527082833 /nfs/dbraw/zinc/08/28/33/527082833.db2.gz BUYCAJNFWMFHDV-XLNRJJMWSA-N -1 0 448.906 4.649 50 10 IJCARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccn3-c3ccc(C)c(Cl)c3)C2=O)cc1 ZINC000001149951 536184301 /nfs/dbraw/zinc/18/43/01/536184301.db2.gz BIEXCSWLGYEKSI-DEDYPNTBSA-N -1 0 433.895 4.668 50 10 IJCARM O=C([O-])[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2c(Cl)cccc2Cl)SC1=S ZINC000009446110 556292478 /nfs/dbraw/zinc/29/24/78/556292478.db2.gz ZUUHKQXYGKTAMQ-HEUOVEHFSA-N -1 0 438.357 4.891 50 10 IJCARM CN1c2ccccc2C(C)(C)/C1=C/C=C1\SC(=S)N(c2cccc(C(=O)[O-])c2)C1=O ZINC000013286170 556501777 /nfs/dbraw/zinc/50/17/77/556501777.db2.gz JNKCSQFMRXPTGK-ZAORYEFMSA-N -1 0 436.558 4.945 50 10 IJCARM Cc1cccc(Cn2cc(/C=C3\C(=O)[N-]C(=O)N(Cc4ccccc4)C3=O)c3ccccc32)c1 ZINC000016193442 556589304 /nfs/dbraw/zinc/58/93/04/556589304.db2.gz GHTZCVUOHVVIIZ-BUVRLJJBSA-N -1 0 449.510 4.660 50 10 IJCARM CCOc1cc(C=C2SC(Nc3ccc(Cl)cc3)=NC2=O)ccc1O[C@H](C)C(=O)[O-] ZINC000016917946 556649162 /nfs/dbraw/zinc/64/91/62/556649162.db2.gz OINMCXDJYYGSGJ-MBNTZHJCSA-N -1 0 446.912 4.673 50 10 IJCARM Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCC(=O)[O-])C2=O)cc1 ZINC000019800517 556917537 /nfs/dbraw/zinc/91/75/37/556917537.db2.gz ZPMLJCGCTUVNQV-CPNJWEJPSA-N -1 0 449.557 4.524 50 10 IJCARM CC[C@@H](C)n1cc(C=C2C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)c2ccccc21 ZINC000017250183 557042451 /nfs/dbraw/zinc/04/24/51/557042451.db2.gz MUWYVJYOMIBAQC-FNHQQPGVSA-N -1 0 431.448 4.848 50 10 IJCARM O=C([O-])CCNC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1cccc(C(F)(F)F)c1)N2 ZINC000217683463 557173316 /nfs/dbraw/zinc/17/33/16/557173316.db2.gz HDDVJUMMISFTBQ-LLGFUMIMSA-N -1 0 430.426 4.736 50 10 IJCARM Cc1[n-]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1N=Nc1nccs1 ZINC000101084980 557282761 /nfs/dbraw/zinc/28/27/61/557282761.db2.gz LAYLXUUPOSAOCY-NOFRPNMFSA-N -1 0 447.343 4.904 50 10 IJCARM Cc1ccc(COc2cccc(/C=C3\SC(=S)N(CCCC(=O)[O-])C3=O)c2)cc1 ZINC000001476405 562922028 /nfs/dbraw/zinc/92/20/28/562922028.db2.gz AUVXTBQXMMMOHW-UYRXBGFRSA-N -1 0 427.547 4.640 50 10 IJCARM O=c1[nH]n(C2CCCCC2)c2nc3c4ccc(O)c([O-])c4oc3c(-c3ccc(O)cc3)c12 ZINC000085877338 568838390 /nfs/dbraw/zinc/83/83/90/568838390.db2.gz HQPIQJGNHPIKIO-UHFFFAOYSA-N -1 0 431.448 4.913 50 10 biogenic IJCARM N=C1/C(=C/c2cc(Cl)c([O-])c(Cl)c2)C(=O)N=C2SC(Cc3ccccc3)=NN21 ZINC000015855811 568845187 /nfs/dbraw/zinc/84/51/87/568845187.db2.gz FDDYQNONOQADPL-RKJCFWPUSA-N -1 0 431.304 4.561 50 10 IJCARM CC(=O)N(C)c1ccc(N=Nc2c(C)[n-]n(-c3nc(-c4ccccc4)cs3)c2=O)cc1 ZINC000252626621 569203437 /nfs/dbraw/zinc/20/34/37/569203437.db2.gz RCGVWGQVJPIYAA-HXUWFJFHSA-N -1 0 432.509 4.668 50 10 IJCARM CCOC(=O)c1[nH]c2ccccc2c1C=C1C(=O)[N-]C(=O)N(c2ccc(Cl)cc2)C1=O ZINC000096580731 569401691 /nfs/dbraw/zinc/40/16/91/569401691.db2.gz WSFIJZUISOLXKL-WJDWOHSUSA-N -1 0 437.839 4.505 50 10 IJCARM O=C1[N-]C(=O)N(c2cccc(Cl)c2)C(=O)/C1=C\c1ccccc1OCc1ccccc1 ZINC000001184710 132238865 /nfs/dbraw/zinc/23/88/65/132238865.db2.gz JEJMBQUOEHYKKD-MOSHPQCFSA-N -1 0 432.863 4.585 50 10 IJCARM Cc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)c(C)n1-c1ccc(Cl)cc1 ZINC000013371867 132346890 /nfs/dbraw/zinc/34/68/90/132346890.db2.gz CQQBRVAXZPINFY-UDWIEESQSA-N -1 0 437.858 4.553 50 10 IJCARM CC[C@H](C)Oc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)cc1Cl ZINC000001133527 521763687 /nfs/dbraw/zinc/76/36/87/521763687.db2.gz FBJXYPDPVXJRRY-LZNAANCOSA-N -1 0 426.900 4.801 50 10 IJCARM O=C([O-])c1cccc(N2C(=O)/C(=C\c3csc(Br)c3)SC2=S)c1 ZINC000031824056 526390435 /nfs/dbraw/zinc/39/04/35/526390435.db2.gz ALOYKYKOJGDMFI-NYYWCZLTSA-N -1 0 426.338 4.615 50 10 IJCARM CCCn1cc(C=C2C(=O)[N-]C(=S)N(c3cc(OC)ccc3OC)C2=O)c2ccccc21 ZINC000013749132 535595654 /nfs/dbraw/zinc/59/56/54/535595654.db2.gz HXAXKCLMBPUIFP-LDADJPATSA-N -1 0 449.532 4.740 50 10 IJCARM CCc1cccc(C)c1-n1c(C)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)c1C ZINC000001153538 535857366 /nfs/dbraw/zinc/85/73/66/535857366.db2.gz LLMKJRBDEAVCTE-HZHRSRAPSA-N -1 0 441.531 4.940 50 10 IJCARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(C)n(-c4ccc(Cl)cc4)c3C)C2=O)cc1 ZINC000009461593 536184383 /nfs/dbraw/zinc/18/43/83/536184383.db2.gz GQEWULKGQFNCIO-HMAPJEAMSA-N -1 0 447.922 4.976 50 10 IJCARM COc1ccc(-n2c(CCC(=O)[O-])ccc2-c2ccc(Br)cc2)c(OC)c1 ZINC000001053947 555614296 /nfs/dbraw/zinc/61/42/96/555614296.db2.gz VIRLKKPNLSCYJA-UHFFFAOYSA-N -1 0 430.298 4.941 50 10 IJCARM CCCCOc1ccc(/C=C2/SC(=S)N(c3cccc(C(=O)[O-])c3)C2=O)cc1OC ZINC000001777292 555714266 /nfs/dbraw/zinc/71/42/66/555714266.db2.gz QWPPRUVJKXHWCL-XDHOZWIPSA-N -1 0 443.546 4.978 50 10 IJCARM C[C@@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)SC1=S ZINC000011847468 556367467 /nfs/dbraw/zinc/36/74/67/556367467.db2.gz RMPBELBATFIZNT-QZNXTOQNSA-N -1 0 428.318 4.928 50 10 IJCARM O=C([O-])[C@H](Cc1ccccc1)N1C(=O)/C(=C\c2c(Cl)cccc2Cl)SC1=S ZINC000033921610 556731369 /nfs/dbraw/zinc/73/13/69/556731369.db2.gz ZUUHKQXYGKTAMQ-BMANGOCTSA-N -1 0 438.357 4.891 50 10 IJCARM CCOC(=O)c1cccc(-c2ccc(/C=C3\C(=O)N(c4cccc(C(=O)[O-])c4)N=C3C)o2)c1 ZINC000034201551 556803452 /nfs/dbraw/zinc/80/34/52/556803452.db2.gz GEDUULMASMSLQU-STZFKDTASA-N -1 0 444.443 4.628 50 10 IJCARM COc1cccc(/C=C2/C(=O)N(c3ccc(C(=O)[O-])cc3)N=C2C)c1OCc1ccccc1 ZINC000033334025 557117298 /nfs/dbraw/zinc/11/72/98/557117298.db2.gz ARFRUENRCVAUGT-PXLXIMEGSA-N -1 0 442.471 4.779 50 10 IJCARM O=C([O-])CCNC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(C(F)(F)F)cc1)N2 ZINC000103020620 557416408 /nfs/dbraw/zinc/41/64/08/557416408.db2.gz KMFHFGWWJSQPCT-WWMYMODYSA-N -1 0 430.426 4.736 50 10 IJCARM Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C=C1C(=O)N(c2ccc(Cl)cc2)N=C1C ZINC000001192130 568788207 /nfs/dbraw/zinc/78/82/07/568788207.db2.gz RQWPOQSYOJOYLX-ODLFYWEKSA-N -1 0 427.291 4.999 50 10 IJCARM CC(=O)c1ccc(-c2ccc(C=C3SC(=S)N(CCCCCC(=O)[O-])C3=O)o2)cc1 ZINC000026688658 568907643 /nfs/dbraw/zinc/90/76/43/568907643.db2.gz BRVCYZULQYMKEL-CPNJWEJPSA-N -1 0 443.546 4.995 50 10 IJCARM Cn1cc(-c2c3oc4c(ccc(O)c4[O-])c3nc3c2c(=O)[nH]n3C2CCCCCC2)cn1 ZINC000095477306 569373123 /nfs/dbraw/zinc/37/31/23/569373123.db2.gz YUPLUPSVYIKLSX-UHFFFAOYSA-N -1 0 433.468 4.743 50 10 IJCARM CC1=NN(c2ccc(C(=O)[O-])cc2)C(=O)/C1=C\c1ccc(-c2ccc(C)cc2[N+](=O)[O-])o1 ZINC000009012004 569496543 /nfs/dbraw/zinc/49/65/43/569496543.db2.gz UEPQKDCLVCFXMK-UNOMPAQXSA-N -1 0 431.404 4.668 50 10 IJCARM Cc1cccc(N2C(=O)[N-]C(=O)C(=Cc3cn(Cc4ccccc4)c4ccccc34)C2=O)c1 ZINC000009185834 132227421 /nfs/dbraw/zinc/22/74/21/132227421.db2.gz VVCFZZGYVOTAFE-HAHDFKILSA-N -1 0 435.483 4.664 50 10 IJCARM O=C1[N-]C(=S)N(c2ccc(F)cc2)C(=O)/C1=C/c1c2ccccc2cc2ccccc12 ZINC000002282727 132251315 /nfs/dbraw/zinc/25/13/15/132251315.db2.gz NLQHQJNJOCLDRT-HYARGMPZSA-N -1 0 426.472 4.963 50 10 IJCARM CCOC(=O)c1ccc(-c2ccc(C=C3C(=O)[N-]C(=O)N(c4ccc(C)cc4)C3=O)o2)cc1 ZINC000008743709 132292501 /nfs/dbraw/zinc/29/25/01/132292501.db2.gz JXLRDSMPVCTREQ-XSFVSMFZSA-N -1 0 444.443 4.938 50 10 IJCARM Cc1ccc(OCCn2cccc2C=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc1 ZINC000008742959 132292512 /nfs/dbraw/zinc/29/25/12/132292512.db2.gz YOJBIXLULCOFGX-RCCKNPSSSA-N -1 0 433.439 4.521 50 10 IJCARM Cc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)c(C)n1-c1cc(C)cc(C)c1 ZINC000008990089 132299570 /nfs/dbraw/zinc/29/95/70/132299570.db2.gz WDODQDZTFFPLFT-OEAKJJBVSA-N -1 0 427.504 4.686 50 10 IJCARM CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(C)n(C4CCCCC4)c3C)C2=O)cc1 ZINC000013553040 132349806 /nfs/dbraw/zinc/34/98/06/132349806.db2.gz SBTXAVVRANETQA-PXLXIMEGSA-N -1 0 435.524 4.675 50 10 IJCARM CCOc1cc(/C=C2/C(=O)N(c3cc(Cl)cc(Cl)c3)N=C2C)cc([N+](=O)[O-])c1[O-] ZINC000035415552 520620294 /nfs/dbraw/zinc/62/02/94/520620294.db2.gz RFKVAGJLPHVGKQ-SYZQJQIISA-N -1 0 436.251 4.812 50 10 IJCARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccn3CCOc3ccc(C)cc3)C2=O)cc1 ZINC000008768312 536183834 /nfs/dbraw/zinc/18/38/34/536183834.db2.gz AGMFPKZQNRUFSU-HAVVHWLPSA-N -1 0 443.503 4.945 50 10 IJCARM COC(=O)c1ccccc1-n1c(CCC(=O)[O-])ccc1-c1ccc(Br)cc1 ZINC000001147667 555654389 /nfs/dbraw/zinc/65/43/89/555654389.db2.gz XWYQGCVHSLHRPY-UHFFFAOYSA-N -1 0 428.282 4.711 50 10 IJCARM O=C([O-])CCCCCN1C(=O)/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)SC1=S ZINC000002381888 555774386 /nfs/dbraw/zinc/77/43/86/555774386.db2.gz MOEAXKBUCKZZJK-SFQUDFHCSA-N -1 0 446.506 4.701 50 10 IJCARM O=C([O-])CN1[C@@H](c2ccccc2O)Nc2ccc(Br)cc2[C@@H]1c1ccccc1 ZINC000002829696 556146167 /nfs/dbraw/zinc/14/61/67/556146167.db2.gz FQKAXELYARETAI-VXKWHMMOSA-N -1 0 439.309 4.755 50 10 IJCARM CCN(CC)c1ccc(/C=C2\C(=O)N(c3ccc(C(=O)[O-])cc3)N=C2C(F)(F)F)cc1 ZINC000032099619 556528788 /nfs/dbraw/zinc/52/87/88/556528788.db2.gz RQXFLACBMNMLBN-AQTBWJFISA-N -1 0 431.414 4.580 50 10 IJCARM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4ccc([N+](=O)[O-])cc4C)o3)C2=O)cc1C ZINC000017045979 556654418 /nfs/dbraw/zinc/65/44/18/556654418.db2.gz SJUXJWFFNMLFMB-UDWIEESQSA-N -1 0 445.431 4.651 50 10 IJCARM CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)[O-])c2C(=O)OC)C1 ZINC000017099679 556664902 /nfs/dbraw/zinc/66/49/02/556664902.db2.gz JOFPCFCXVBWLKW-KFWWJZLASA-N -1 0 435.586 4.905 50 10 IJCARM Cc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)c(C)n1-c1c(C)cccc1C ZINC000017145897 556669905 /nfs/dbraw/zinc/66/99/05/556669905.db2.gz RSEFFXWYVMORTH-BKUYFWCQSA-N -1 0 447.535 4.681 50 10 IJCARM Cc1ccccc1C1=NN2C(=NC(=O)/C(=C\c3cc(Cl)c([O-])c(Cl)c3)C2=N)S1 ZINC000015837854 556986149 /nfs/dbraw/zinc/98/61/49/556986149.db2.gz QYKZXYURCNJAKO-NBUXHNBQSA-N -1 0 431.304 4.675 50 10 IJCARM CC[C@H](C(=O)[O-])N1C(=O)/C(=C\c2ccccc2OCc2ccc(Cl)cc2)SC1=S ZINC000026771465 557248180 /nfs/dbraw/zinc/24/81/80/557248180.db2.gz WZEXLTMWZDTZGG-YCPFAOKUSA-N -1 0 447.965 4.983 50 10 IJCARM COc1ccc(-c2csc(-n3[n-]c(C)c(N=Nc4ccc([N+](=O)[O-])cc4)c3=O)n2)cc1 ZINC000100510782 557262948 /nfs/dbraw/zinc/26/29/48/557262948.db2.gz QEGSTOQJABMUFG-KGNHYALCSA-N -1 0 436.453 4.602 50 10 IJCARM Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)c(C)n1-c1ccc(C)cc1 ZINC000016676105 557475122 /nfs/dbraw/zinc/47/51/22/557475122.db2.gz KKBMDVVBOMDLMV-FYJGNVAPSA-N -1 0 449.963 4.887 50 10 IJCARM CC(=Nc1cc(C)ccc1O)c1c(=O)n(-c2nc3ccccc3s2)[n-]c1C(F)(F)F ZINC000108402208 557542731 /nfs/dbraw/zinc/54/27/31/557542731.db2.gz ZQXDEBXLZWPXDN-WJDWOHSUSA-N -1 0 432.427 4.961 50 10 IJCARM C[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)SC1=S ZINC000001777110 562924674 /nfs/dbraw/zinc/92/46/74/562924674.db2.gz RMPBELBATFIZNT-DPVXPKBMSA-N -1 0 428.318 4.928 50 10 IJCARM COc1ccc(-c2ccc(CCC(=O)[O-])n2CC(=O)Nc2cccc(Cl)c2C)cc1 ZINC000008612588 562959261 /nfs/dbraw/zinc/95/92/61/562959261.db2.gz WJYOGXAFKGXVOL-UHFFFAOYSA-N -1 0 426.900 4.781 50 10 IJCARM CCOc1ccc(/C=C2/SC(=S)N([C@@H](C(=O)[O-])c3ccccc3)C2=O)cc1OCC ZINC000013120338 562984638 /nfs/dbraw/zinc/98/46/38/562984638.db2.gz AEZDCXZCJGJRLU-HJDVLLJCSA-N -1 0 443.546 4.511 50 10 IJCARM COc1cc(/C=C2\C(=O)N(c3cccc(C(=O)[O-])c3)N=C2C)ccc1OCc1ccccc1 ZINC000027527768 563043380 /nfs/dbraw/zinc/04/33/80/563043380.db2.gz VSOSJUHDGNATRH-XKZIYDEJSA-N -1 0 442.471 4.779 50 10 IJCARM O=C1[N-]N(c2ccc(Cl)cc2)C(=O)/C1=C\c1ccc(-c2ccc(Br)cc2)o1 ZINC000032099446 568780637 /nfs/dbraw/zinc/78/06/37/568780637.db2.gz QBBRPRYBYPUWOY-BOPFTXTBSA-N -1 0 443.684 4.824 50 10 IJCARM COc1ccc([C@H](NC(=O)C2CCCCC2)c2cc([N+](=O)[O-])c3cccnc3c2[O-])cc1 ZINC000020032771 569332661 /nfs/dbraw/zinc/33/26/61/569332661.db2.gz BWDPGOIBGARJQY-NRFANRHFSA-N -1 0 435.480 4.643 50 10 IJCARM O=C([O-])CCCN1C(=O)/C(=C/c2ccccc2OCc2ccc(Cl)cc2)SC1=S ZINC000002700746 569417521 /nfs/dbraw/zinc/41/75/21/569417521.db2.gz OYQACIRPZHCDFO-PDGQHHTCSA-N -1 0 447.965 4.985 50 10 IJCARM Cc1ccc(CN2C(=O)N/C(=C\c3ccc(-c4ccc(Cl)c(C(=O)[O-])c4)o3)C2=O)cc1 ZINC000009459739 569536813 /nfs/dbraw/zinc/53/68/13/569536813.db2.gz ZSOWBSGDNLGBBB-ODLFYWEKSA-N -1 0 436.851 4.700 50 10 IJCARM CSCC[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(-c3ccc(C)cc3)o2)SC1=S ZINC000010232829 569579354 /nfs/dbraw/zinc/57/93/54/569579354.db2.gz MWZSNBQSTNQRNQ-ZCQLHAAUSA-N -1 0 433.576 4.663 50 10 IJCARM C[C@H]1C[C@H](C)CN(c2cc(NCCCC(=O)[O-])c3c4c2noc4-c2ccccc2C3=O)C1 ZINC000002457293 132254559 /nfs/dbraw/zinc/25/45/59/132254559.db2.gz ICKJYJIRMIKHLF-GJZGRUSLSA-N -1 0 433.508 4.798 50 10 IJCARM COc1ccccc1N1C(=O)[N-]C(=O)C(=Cc2cc(C)n(-c3ccc(Cl)cc3)c2C)C1=O ZINC000009014131 132300809 /nfs/dbraw/zinc/30/08/09/132300809.db2.gz JAXBRAZJGOJZII-UYRXBGFRSA-N -1 0 449.894 4.627 50 10 IJCARM O=C1[N-]C(=O)N(c2cccc(Cl)c2Cl)C(=O)/C1=C/c1ccc(-c2ccccc2)o1 ZINC000009763103 132328466 /nfs/dbraw/zinc/32/84/66/132328466.db2.gz ZANZUWUHOCITGO-SDNWHVSQSA-N -1 0 427.243 4.920 50 10 IJCARM COc1cc(/C=C2/SC(=S)N(c3cccc(C(=O)[O-])c3)C2=O)ccc1OC(C)C ZINC000034713950 521956321 /nfs/dbraw/zinc/95/63/21/521956321.db2.gz MRMHBBADPLARKV-VCHYOVAHSA-N -1 0 429.519 4.586 50 10 IJCARM COC(=O)c1ccc([C@@H]2Nc3c(C(=O)[O-])cc(Br)cc3[C@H]3C=CC[C@H]32)cc1 ZINC000015226286 522167546 /nfs/dbraw/zinc/16/75/46/522167546.db2.gz OGWKMERWSJUXJK-DAYGRLMNSA-N -1 0 428.282 4.760 50 10 IJCARM Cc1cccc(N2C(=O)[N-]C(=O)C(=Cc3cn(Cc4ccccc4)c4ccccc34)C2=O)c1 ZINC000001056659 524533061 /nfs/dbraw/zinc/53/30/61/524533061.db2.gz VVCFZZGYVOTAFE-HZHRSRAPSA-N -1 0 435.483 4.664 50 10 biogenic IJCARM CC(C)COc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)c2ccccc12 ZINC000000637618 535212884 /nfs/dbraw/zinc/21/28/84/535212884.db2.gz HZOBDRWPYAWISP-CPNJWEJPSA-N -1 0 448.519 4.845 50 10 IJCARM CCOc1cc(C)c(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc1C(C)C ZINC000001151096 555656432 /nfs/dbraw/zinc/65/64/32/555656432.db2.gz MCPTXVBFMIPMAH-XDHOZWIPSA-N -1 0 426.900 4.837 50 10 IJCARM Cc1ccc(S(=O)(=O)[N-]c2sc3c(c2C(=O)NCc2ccccc2)CCCC3)cc1 ZINC000001412557 555694608 /nfs/dbraw/zinc/69/46/08/555694608.db2.gz IRWVWMJZKICKLX-UHFFFAOYSA-N -1 0 440.590 4.666 50 10 IJCARM O=C([O-])COc1ccccc1[C@H](Nc1cccnc1)c1cc(Cl)c2cccnc2c1O ZINC000006457189 556088976 /nfs/dbraw/zinc/08/89/76/556088976.db2.gz SWHHACCWYGBABA-NRFANRHFSA-N -1 0 435.867 4.654 50 10 IJCARM CCn1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Cl)c(Cl)c3)C2=O)c2ccccc21 ZINC000009259346 556267805 /nfs/dbraw/zinc/26/78/05/556267805.db2.gz QRESYYFCMQIYIF-OQLLNIDSSA-N -1 0 444.343 4.799 50 10 IJCARM CC[C@@H](C(=O)[O-])N1C(=O)/C(=C\c2cccc(OCc3ccc(C)cc3)c2)SC1=S ZINC000032694368 556448484 /nfs/dbraw/zinc/44/84/84/556448484.db2.gz XBFVEFZXUYPXRU-LPGQDOADSA-N -1 0 427.547 4.638 50 10 IJCARM Cc1ccc(COc2ccc(/C=C3/SC(=S)N(CCCC(=O)[O-])C3=O)cc2)cc1 ZINC000032694341 556546579 /nfs/dbraw/zinc/54/65/79/556546579.db2.gz VTQVNRXPENGWDY-CPNJWEJPSA-N -1 0 427.547 4.640 50 10 IJCARM COc1cccc([C@@H]2Nc3c(C(=O)[O-])cc(Br)cc3[C@H]3C=CC[C@H]32)c1OC ZINC000016447851 556608212 /nfs/dbraw/zinc/60/82/12/556608212.db2.gz FVVYCRYJKIXAPC-VEVIJQCQSA-N -1 0 430.298 4.991 50 10 IJCARM O=C([O-])CCCCCN1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)SC1=S ZINC000001805125 556757704 /nfs/dbraw/zinc/75/77/04/556757704.db2.gz ISZWGXLIHWYIEC-ATVHPVEESA-N -1 0 446.506 4.701 50 10 IJCARM Cc1ccc(Oc2c(=O)c3ccc([O-])c(CN4CCOCC4)c3oc2C(F)(F)F)cc1C ZINC000019793916 556915952 /nfs/dbraw/zinc/91/59/52/556915952.db2.gz RWRMAYUDBPXOPN-UHFFFAOYSA-N -1 0 449.425 4.759 50 10 IJCARM Cc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)c(C)n1-c1ccc(N(C)C)cc1 ZINC000033343267 557121821 /nfs/dbraw/zinc/12/18/21/557121821.db2.gz HYXPAUWATJGMRN-HMAPJEAMSA-N -1 0 446.482 4.806 50 10 IJCARM O=C([O-])CCNC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccc(C(F)(F)F)cc1)N2 ZINC000217683035 557172888 /nfs/dbraw/zinc/17/28/88/557172888.db2.gz KMFHFGWWJSQPCT-CBGDNZLLSA-N -1 0 430.426 4.736 50 10 IJCARM Cc1[n-]n(-c2ccc(Br)cc2)c(=O)c1C=Nc1ccc(Cl)cc1[N+](=O)[O-] ZINC000101077917 557226619 /nfs/dbraw/zinc/22/66/19/557226619.db2.gz QLWXOCGCZJNZLA-ZROIWOOFSA-N -1 0 435.665 4.729 50 10 IJCARM COc1ccc(N=C(C)c2c(=O)n(-c3nc4ccccc4s3)[n-]c2C(F)(F)F)cc1 ZINC000100363148 557401222 /nfs/dbraw/zinc/40/12/22/557401222.db2.gz BYWIPJKWNNUQKI-WJDWOHSUSA-N -1 0 432.427 4.956 50 10 IJCARM O=C1[N-]C(=O)N(c2ccc([N+](=O)[O-])cc2)C(=O)C1=Cc1ccc(OCc2ccccc2)cc1 ZINC000016156316 557471750 /nfs/dbraw/zinc/47/17/50/557471750.db2.gz WNXLOHNYKSMDHN-KGENOOAVSA-N -1 0 443.415 4.681 50 10 IJCARM O=C([O-])CCCN1C(=O)/C(=C\c2ccc(-c3nc4ccccc4s3)o2)SC1=S ZINC000002415873 562927553 /nfs/dbraw/zinc/92/75/53/562927553.db2.gz WVXZZGALNSGPLY-XNTDXEJSSA-N -1 0 430.532 4.622 50 10 IJCARM CCOc1ccc(/C=C2/SC(=S)N([C@H](C(=O)[O-])c3ccccc3)C2=O)cc1OCC ZINC000013120340 562984678 /nfs/dbraw/zinc/98/46/78/562984678.db2.gz AEZDCXZCJGJRLU-BIRYMOPTSA-N -1 0 443.546 4.511 50 10 IJCARM C[C@@H]1C[C@H](C)CN(c2cc(NCCCC(=O)[O-])c3c4c2noc4-c2ccccc2C3=O)C1 ZINC000020108002 563023564 /nfs/dbraw/zinc/02/35/64/563023564.db2.gz ICKJYJIRMIKHLF-GASCZTMLSA-N -1 0 433.508 4.798 50 10 IJCARM Cc1ccc(COc2ccccc2/C=C2\SC(=S)N(CCCC(=O)[O-])C2=O)cc1 ZINC000001476398 568823961 /nfs/dbraw/zinc/82/39/61/568823961.db2.gz POGWOOCABJPIAY-UYRXBGFRSA-N -1 0 427.547 4.640 50 10 IJCARM COc1cc(/C=C2\C(=O)[N-]N(c3ccc(Cl)c(Cl)c3)C2=O)ccc1OCCC(C)C ZINC000006134681 568845069 /nfs/dbraw/zinc/84/50/69/568845069.db2.gz RRHBZWPSQJPBJK-MHWRWJLKSA-N -1 0 449.334 4.888 50 10 IJCARM O=C([O-])[C@H](c1ccccc1)N1C(=O)/C(=C/c2ccc3cccc(Cl)c3n2)SC1=S ZINC000054360920 568940800 /nfs/dbraw/zinc/94/08/00/568940800.db2.gz CINFYVFMSBOOHJ-QMJOVRGKSA-N -1 0 440.933 4.915 50 10 IJCARM COc1cc(-c2cc(-c3ccccc3)nc3sc(C(=O)[O-])c(N)c32)cc(OC)c1OC ZINC000096405998 569400649 /nfs/dbraw/zinc/40/06/49/569400649.db2.gz VCGFGGBFFAJLGD-UHFFFAOYSA-N -1 0 436.489 4.937 50 10 IJCARM Cc1cc(N2CCCC2)ccc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(Cl)cc2Cl)C1=O ZINC000001151571 132237641 /nfs/dbraw/zinc/23/76/41/132237641.db2.gz VJLWOUUSNKLGRQ-GZTJUZNOSA-N -1 0 444.318 4.568 50 10 IJCARM COc1cccc(N2C(=O)C(=Cc3cc(C)n(-c4ccc(F)cc4)c3C)C(=O)[N-]C2=S)c1 ZINC000002265288 132250657 /nfs/dbraw/zinc/25/06/57/132250657.db2.gz ARQDWFRSEHPSHJ-MTJSOVHGSA-N -1 0 449.507 4.913 50 10 IJCARM O=C1[N-]C(=S)N(c2ccc(F)cc2)C(=O)C1=Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000002989528 132260297 /nfs/dbraw/zinc/26/02/97/132260297.db2.gz ZAUWYYMTKRIXSO-GZTJUZNOSA-N -1 0 437.408 4.666 50 10 IJCARM CCCCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Cl)c3)C2=O)cc1OCC ZINC000010060009 132334463 /nfs/dbraw/zinc/33/44/63/132334463.db2.gz OWRZZQULFHBUEI-LDADJPATSA-N -1 0 442.899 4.584 50 10 IJCARM Cc1cc(C=C2C(=O)[N-]C(=S)N(c3ccccc3)C2=O)c(C)n1-c1ccc([N+](=O)[O-])cc1 ZINC000001104053 526087457 /nfs/dbraw/zinc/08/74/57/526087457.db2.gz WVLLJGLRJOGURB-DEDYPNTBSA-N -1 0 446.488 4.674 50 10 IJCARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccccc3OCc3ccc(C)cc3)C2=O)cc1 ZINC000001163778 536184122 /nfs/dbraw/zinc/18/41/22/536184122.db2.gz NQOPDRWUFLTGMG-XQNSMLJCSA-N -1 0 440.499 4.803 50 10 IJCARM O=C1[N-]C(=O)N(Cc2ccco2)C(=O)C1=Cc1cccn1Cc1ccc(Cl)cc1Cl ZINC000008739101 556205414 /nfs/dbraw/zinc/20/54/14/556205414.db2.gz CUJQUXGKFAFTPQ-LICLKQGHSA-N -1 0 444.274 4.939 50 10 IJCARM Cc1[n-]n(-c2ccc(Br)cc2C)c(=O)c1C=Nc1c2nsnc2ccc1C ZINC000020036811 556970508 /nfs/dbraw/zinc/97/05/08/556970508.db2.gz NBASFPFJZRBMCQ-ZROIWOOFSA-N -1 0 442.342 4.789 50 10 IJCARM COc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000100199811 557246950 /nfs/dbraw/zinc/24/69/50/557246950.db2.gz BGNQWCSHQPHNGF-HYARGMPZSA-N -1 0 442.471 4.779 50 10 IJCARM CC[C@@H](C(=O)[O-])N1C(=O)/C(=C\c2ccccc2OCc2ccccc2Cl)SC1=S ZINC000026771462 557248106 /nfs/dbraw/zinc/24/81/06/557248106.db2.gz FRPRTZXJDIYADD-GYKGCMEESA-N -1 0 447.965 4.983 50 10 IJCARM COc1ccc(-n2c(C)cc(C=C3C(=O)[N-]C(=O)N(c4ccc(F)cc4)C3=O)c2C)cc1 ZINC000033351312 557334155 /nfs/dbraw/zinc/33/41/55/557334155.db2.gz NMOFCIWDYOVBCX-FYJGNVAPSA-N -1 0 433.439 4.749 50 10 IJCARM O=C1[N-]N(c2cccc(C(F)(F)F)c2)C(=O)/C1=C\c1ccc(OCc2ccccc2)cc1 ZINC000000841400 557682587 /nfs/dbraw/zinc/68/25/87/557682587.db2.gz FTEQXEQNEJHHPL-BKUYFWCQSA-N -1 0 438.405 4.746 50 10 IJCARM CCN1C(=O)[N-]C(=O)C(=Cc2cn(CCOc3ccc(C)c(C)c3)c3ccccc23)C1=O ZINC000027549055 569271851 /nfs/dbraw/zinc/27/18/51/569271851.db2.gz GFVASXIEZRQXHP-KGENOOAVSA-N -1 0 431.492 4.659 50 10 IJCARM CC(C)CSc1nc2ccc([N-]S(=O)(=O)c3cccc4nsnc43)cc2s1 ZINC000096363681 569397744 /nfs/dbraw/zinc/39/77/44/569397744.db2.gz URICROOKGYCUGB-UHFFFAOYSA-N -1 0 436.609 4.850 50 10 IJCARM CC[C@H](C(=O)[O-])N1C(=O)/C(=C/c2cccc(OCc3ccc(C)cc3)c2)SC1=S ZINC000002700908 569417441 /nfs/dbraw/zinc/41/74/41/569417441.db2.gz XBFVEFZXUYPXRU-GEBKJHSDSA-N -1 0 427.547 4.638 50 10 IJCARM COC(=O)c1[nH]c2ccccc2c1C=C1C(=O)[N-]C(=O)N(c2cccc3ccccc32)C1=O ZINC000038159769 569462218 /nfs/dbraw/zinc/46/22/18/569462218.db2.gz JODRDKBCLDAVRH-AQTBWJFISA-N -1 0 439.427 4.614 50 10 IJCARM CCOC(=O)N1CCc2c(sc3c2C(=O)N[C@H](c2cc(Cl)cc(Cl)c2[O-])N3)C1 ZINC000008921661 569486858 /nfs/dbraw/zinc/48/68/58/569486858.db2.gz PLZNOSVHGSBBRB-HNNXBMFYSA-N -1 0 442.324 4.704 50 10 IJCARM C[C@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(-c3ccc(Cl)cc3Cl)o2)SC1=S ZINC000010435249 569582173 /nfs/dbraw/zinc/58/21/73/569582173.db2.gz PBAIYIFXBGHYHV-WPIAHNSYSA-N -1 0 428.318 4.928 50 10 IJCARM Cc1cc(C)cc(N2C(=O)[N-]C(=O)C(=Cc3cccn3-c3cccc([N+](=O)[O-])c3)C2=O)c1 ZINC000001147018 132237382 /nfs/dbraw/zinc/23/73/82/132237382.db2.gz XCHCERGUZKNZAA-DEDYPNTBSA-N -1 0 430.420 4.509 50 10 IJCARM Cc1cc(C=C2C(=O)[N-]C(=S)N(c3ccc(C)cc3)C2=O)c(C)n1-c1ccc(C)cc1 ZINC000001276423 132241166 /nfs/dbraw/zinc/24/11/66/132241166.db2.gz MVBFZYDGUWJRKS-HMAPJEAMSA-N -1 0 429.545 4.954 50 10 IJCARM Cc1ccc(Cl)cc1-c1ccc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)o1 ZINC000002080502 132247931 /nfs/dbraw/zinc/24/79/31/132247931.db2.gz QLIIKULHWYCXJK-WQRHYEAKSA-N -1 0 440.883 4.879 50 10 IJCARM O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1cccn1-c1cccc([N+](=O)[O-])c1 ZINC000002993304 132260300 /nfs/dbraw/zinc/26/03/00/132260300.db2.gz FPFJVOBPCFMWHT-LDADJPATSA-N -1 0 436.811 4.546 50 10 IJCARM Cc1ccccc1N1C(=O)[N-]C(=O)C(=Cc2cn(Cc3ccccc3)c3ccccc23)C1=O ZINC000009185831 132307662 /nfs/dbraw/zinc/30/76/62/132307662.db2.gz GZCOYOFBBXCWSW-JCMHNJIXSA-N -1 0 435.483 4.664 50 10 IJCARM Cc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)c(C)n1-c1ccc(C)cc1 ZINC000013616192 132351902 /nfs/dbraw/zinc/35/19/02/132351902.db2.gz ZPGHSNHXZZZPFK-BKUYFWCQSA-N -1 0 433.895 4.722 50 10 IJCARM CC1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)C1=CNc1ccc(O)c(C(=O)[O-])c1 ZINC000012412812 520890306 /nfs/dbraw/zinc/89/03/06/520890306.db2.gz ILGNSMYEXSYDJK-GHXNOFRVSA-N -1 0 440.670 4.769 50 10 IJCARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccccc3OCc3ccc(F)cc3)C2=O)cc1 ZINC000022310499 523962725 /nfs/dbraw/zinc/96/27/25/523962725.db2.gz OILVBQIHJVFTEW-JCMHNJIXSA-N -1 0 444.462 4.634 50 10 IJCARM O=C1/C(=C/c2ccc([O-])c([N+](=O)[O-])c2)SC(=S)N1c1cccc(C(F)(F)F)c1 ZINC000016677482 526941385 /nfs/dbraw/zinc/94/13/85/526941385.db2.gz VEDVWEPQEGSNAP-AUWJEWJLSA-N -1 0 426.397 4.725 50 10 IJCARM Cc1cc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)c(C)n1-c1ccc(Cl)cc1Cl ZINC000001133361 555646033 /nfs/dbraw/zinc/64/60/33/555646033.db2.gz SZQDEDQUDRUKPU-GIDUJCDVSA-N -1 0 441.361 4.687 50 10 IJCARM Cc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2C(=O)c2ccccc2)cc1[N+](=O)[O-] ZINC000004181551 555974096 /nfs/dbraw/zinc/97/40/96/555974096.db2.gz IRSVBKHBPBOYSM-UHFFFAOYSA-N -1 0 430.869 4.588 50 10 IJCARM CCOC(=O)c1c(NC(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)[O-])sc2c1CC[C@@H](C(C)(C)C)C2 ZINC000008431420 556171093 /nfs/dbraw/zinc/17/10/93/556171093.db2.gz CRXDHJKXZWBNDQ-FOOXYVKASA-N -1 0 445.581 4.537 50 10 IJCARM N=C1/C(=C/c2ccc(-c3cccc(C(=O)[O-])c3)o2)C(=O)N=C2SC=C(c3ccccc3)N21 ZINC000030721830 556502583 /nfs/dbraw/zinc/50/25/83/556502583.db2.gz NXVLUZVMQGFUFA-JLFKZYKSSA-N -1 0 441.468 4.949 50 10 IJCARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccn3CCOc3cccc(C)c3)C2=O)cc1 ZINC000017058830 556654659 /nfs/dbraw/zinc/65/46/59/556654659.db2.gz WUWYGDIQZHKYMH-HAVVHWLPSA-N -1 0 443.503 4.945 50 10 IJCARM O=C([O-])[C@@H](Cc1ccccc1)N1C(=O)/C(=C\c2c(Cl)cccc2Cl)SC1=S ZINC000033921611 556731415 /nfs/dbraw/zinc/73/14/15/556731415.db2.gz ZUUHKQXYGKTAMQ-VGVSSDJJSA-N -1 0 438.357 4.891 50 10 IJCARM Cc1ccc(C)c(Oc2c(=O)c3ccc([O-])c(CN4CCOCC4)c3oc2C(F)(F)F)c1 ZINC000019793119 556915540 /nfs/dbraw/zinc/91/55/40/556915540.db2.gz VFDSCEPCEVTQFR-UHFFFAOYSA-N -1 0 449.425 4.759 50 10 IJCARM CC1=NN(c2ccc(Br)c(C)c2C)C(=O)C1=CNc1cc(C(=O)[O-])ccc1C ZINC000020036775 556970496 /nfs/dbraw/zinc/97/04/96/556970496.db2.gz FQJWFHDXOKXBNT-YBEGLDIGSA-N -1 0 442.313 4.791 50 10 IJCARM Cc1ccc(N2[N-]C(=O)/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4Cl)o3)C2=O)cc1C ZINC000006858414 557163707 /nfs/dbraw/zinc/16/37/07/557163707.db2.gz NOSGFBSSLRLKCA-WQRHYEAKSA-N -1 0 437.839 4.586 50 10 IJCARM CCCCOC(=O)c1c(NC(=O)[C@H]2CC(C)=C(C)C[C@H]2C(=O)[O-])sc2c1CCCC2 ZINC000002108988 568742821 /nfs/dbraw/zinc/74/28/21/568742821.db2.gz JUAZUUJSOMLSTG-DLBZAZTESA-N -1 0 433.570 4.970 50 10 IJCARM CC(C)n1[nH]c(=O)c2c1nc1c3ccc(O)c([O-])c3oc1c2C1=Cc2ccccc2O[C@@H]1C ZINC000085879303 568838938 /nfs/dbraw/zinc/83/89/38/568838938.db2.gz HWGGWIZIZXNCBV-GFCCVEGCSA-N -1 0 443.459 4.938 50 10 biogenic IJCARM COc1ccc([C@@H](NC(=O)C2CCCCC2)c2cc([N+](=O)[O-])c3cccnc3c2[O-])cc1 ZINC000020032766 569332591 /nfs/dbraw/zinc/33/25/91/569332591.db2.gz BWDPGOIBGARJQY-OAQYLSRUSA-N -1 0 435.480 4.643 50 10 IJCARM O=C([O-])CCN1C(=O)/C(=C/c2ccccc2OCc2ccc(Cl)cc2)SC1=S ZINC000002700503 569417346 /nfs/dbraw/zinc/41/73/46/569417346.db2.gz NBOSYINUPJUXCU-BOPFTXTBSA-N -1 0 433.938 4.595 50 10 IJCARM CC(=O)Nc1ccc(S(=O)(=O)[N-]c2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1 ZINC000009224045 569513093 /nfs/dbraw/zinc/51/30/93/569513093.db2.gz VTPHUZQEJXVUAL-UHFFFAOYSA-N -1 0 442.349 4.876 50 10 IJCARM Cc1ccc(C)n1N1C(=O)/C(=C/c2ccc(-c3cc(C(=O)[O-])ccc3C)o2)SC1=S ZINC000009233913 569513926 /nfs/dbraw/zinc/51/39/26/569513926.db2.gz KTVFURJHNVKIGS-ODLFYWEKSA-N -1 0 438.530 4.909 50 10 IJCARM O=C([O-])CN1C(=O)/C(=C\c2ccc(OCc3ccc4ccccc4c3)cc2)SC1=S ZINC000009310637 569521763 /nfs/dbraw/zinc/52/17/63/569521763.db2.gz VNDQCDDOUXEBDR-UDWIEESQSA-N -1 0 435.526 4.705 50 10 IJCARM O=C1[N-]C(=O)N(c2ccccc2)C(=O)/C1=C/c1ccc(OCc2ccccc2Cl)cc1 ZINC000009168631 132227098 /nfs/dbraw/zinc/22/70/98/132227098.db2.gz GVBGJLTXNJHFKR-XSFVSMFZSA-N -1 0 432.863 4.585 50 10 IJCARM Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3)C2=O)c(C)n1-c1ccc(Cl)cc1 ZINC000000716397 132229667 /nfs/dbraw/zinc/22/96/67/132229667.db2.gz JDQXHMBPXWGODK-DEDYPNTBSA-N -1 0 435.936 4.579 50 10 IJCARM O=C1[N-]C(=S)N(c2ccc(F)cc2)C(=O)C1=Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000001149952 132237420 /nfs/dbraw/zinc/23/74/20/132237420.db2.gz ZAUWYYMTKRIXSO-BOPFTXTBSA-N -1 0 437.408 4.666 50 10 IJCARM CC[C@H](C)Oc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)cc1Cl ZINC000001155077 132237839 /nfs/dbraw/zinc/23/78/39/132237839.db2.gz NGDAMMOUBBFTKW-LZNAANCOSA-N -1 0 426.900 4.801 50 10 IJCARM COc1ccccc1N1C(=O)[N-]C(=O)C(=Cc2c3ccccc3[nH]c2-c2ccccc2)C1=O ZINC000002370616 132253112 /nfs/dbraw/zinc/25/31/12/132253112.db2.gz UWJGGROIEUUBDJ-XDJHFCHBSA-N -1 0 437.455 4.714 50 10 IJCARM CCCn1cc(C=C2C(=O)[N-]C(=O)N(c3cccc(C(F)(F)F)c3)C2=O)c2ccccc21 ZINC000002374365 132253353 /nfs/dbraw/zinc/25/33/53/132253353.db2.gz OFCITAFDQQXRNO-WOJGMQOQSA-N -1 0 441.409 4.941 50 10 IJCARM CCOc1cc(C)c(/C=C2\C(=O)[N-]C(=S)N(c3cc(C)cc(C)c3)C2=O)cc1C(C)C ZINC000003005344 132260313 /nfs/dbraw/zinc/26/03/13/132260313.db2.gz MGEOMSKIRNRPFF-FYJGNVAPSA-N -1 0 436.577 4.965 50 10 IJCARM O=C1[N-]C(=O)N(c2cccc(C(F)(F)F)c2)C(=O)C1=Cc1ccc(Br)cc1 ZINC000009045571 132301220 /nfs/dbraw/zinc/30/12/20/132301220.db2.gz GGOAEKREPFNFQG-ZSOIEALJSA-N -1 0 439.187 4.975 50 10 IJCARM Cc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)c(C)n1-c1ccc(C)cc1C ZINC000013569448 132350638 /nfs/dbraw/zinc/35/06/38/132350638.db2.gz FODMUVIYXYIFAN-FYJGNVAPSA-N -1 0 431.467 4.516 50 10 IJCARM CCOc1cc(/C=C2\SC(=S)N(c3ccc(Cl)cc3)C2=O)ccc1OCC(=O)[O-] ZINC000034931639 520635420 /nfs/dbraw/zinc/63/54/20/520635420.db2.gz OCZPLIXCNARGQH-YVLHZVERSA-N -1 0 449.937 4.608 50 10 IJCARM COc1cccc([C@@H]2Nc3c(C(=O)[O-])cc(Br)cc3[C@H]3C=CC[C@@H]32)c1OC ZINC000036057483 524130913 /nfs/dbraw/zinc/13/09/13/524130913.db2.gz FVVYCRYJKIXAPC-ZJNRKIDTSA-N -1 0 430.298 4.991 50 10 IJCARM Cc1cc(-c2ccc(/C=C3\C(=O)[N-]N(c4cccc(Cl)c4)C3=O)o2)c([N+](=O)[O-])cc1C ZINC000033406154 526039455 /nfs/dbraw/zinc/03/94/55/526039455.db2.gz OOPIEWKXPZBABX-WOJGMQOQSA-N -1 0 437.839 4.586 50 10 IJCARM CC[C@@H](C)Oc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc1OC ZINC000001153447 535615333 /nfs/dbraw/zinc/61/53/33/535615333.db2.gz MXKFVVAUJDGKLK-NGWPFTMJSA-N -1 0 442.899 4.501 50 10 IJCARM COc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)cc(Cl)c1OCc1ccc(C)cc1 ZINC000000640850 555518386 /nfs/dbraw/zinc/51/83/86/555518386.db2.gz XZOKBYBJEHKFAE-UDWIEESQSA-N -1 0 448.906 4.697 50 10 IJCARM Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)c(C)n1-c1c(C)cccc1C ZINC000000980503 555593266 /nfs/dbraw/zinc/59/32/66/555593266.db2.gz RSEFFXWYVMORTH-FYJGNVAPSA-N -1 0 447.535 4.681 50 10 IJCARM O=C1[N-]C(=S)N(c2cccc(Cl)c2)C(=O)/C1=C/c1cccn1-c1ccc(Cl)cc1 ZINC000001175764 555669787 /nfs/dbraw/zinc/66/97/87/555669787.db2.gz DXNVVUNVNKTWDM-LDADJPATSA-N -1 0 442.327 4.615 50 10 IJCARM O=C([O-])[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccc(Cl)cc2Cl)SC1=S ZINC000001800611 555716926 /nfs/dbraw/zinc/71/69/26/555716926.db2.gz RBOAQQXBDLTPHZ-HVVQPJKBSA-N -1 0 438.357 4.891 50 10 IJCARM Cc1cc(C)c(C)c(S(=O)(=O)Nc2cc(SCC(=O)[O-])c(O)c3ccccc23)c1C ZINC000002685315 556118781 /nfs/dbraw/zinc/11/87/81/556118781.db2.gz LJIQXZNESICUSJ-UHFFFAOYSA-N -1 0 445.562 4.757 50 10 IJCARM CCCOc1ccc(Br)cc1/C=C1\C(=O)N(c2cccc(C(=O)[O-])c2)N=C1C ZINC000008444224 556178673 /nfs/dbraw/zinc/17/86/73/556178673.db2.gz AZZUYYBTTMFOIJ-PDGQHHTCSA-N -1 0 443.297 4.742 50 10 IJCARM Cc1cc2oc(=O)c(C)c(C)c2c([O-])c1C1=NN[C@H](c2ccc(Br)cc2)C1 ZINC000013720936 556289873 /nfs/dbraw/zinc/28/98/73/556289873.db2.gz SLGFAQBQDKCRGY-HNNXBMFYSA-N -1 0 427.298 4.625 50 10 IJCARM CCC[C@@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(-c3ccc(C)cc3[N+](=O)[O-])o2)SC1=S ZINC000013073899 556454632 /nfs/dbraw/zinc/45/46/32/556454632.db2.gz DSEMKYVYSDKRMA-FBJMNJBLSA-N -1 0 446.506 4.618 50 10 IJCARM COc1cc(C=C2SC(Nc3cc(Cl)ccc3C)=NC2=O)ccc1O[C@H](C)C(=O)[O-] ZINC000033348429 556562622 /nfs/dbraw/zinc/56/26/22/556562622.db2.gz HTROECLAAXEVIF-HALGXTDHSA-N -1 0 446.912 4.591 50 10 IJCARM COc1ccccc1[C@@H](NC(=O)C1CCCCC1)c1cc([N+](=O)[O-])c2cccnc2c1[O-] ZINC000016225508 556575502 /nfs/dbraw/zinc/57/55/02/556575502.db2.gz SYSRZIFLYNKDGZ-OAQYLSRUSA-N -1 0 435.480 4.643 50 10 IJCARM O=C1[N-]C(=O)N(Cc2ccco2)C(=O)C1=Cc1cn(Cc2ccc(F)cc2)c2ccccc12 ZINC000033148360 556877649 /nfs/dbraw/zinc/87/76/49/556877649.db2.gz OLDJNUNUBFGOSR-MTJSOVHGSA-N -1 0 443.434 4.924 50 10 IJCARM COc1cc(/C=C2\C(=O)[N-]N(c3ccc(C)c(Cl)c3)C2=O)ccc1OCc1ccccc1 ZINC000033341760 557121931 /nfs/dbraw/zinc/12/19/31/557121931.db2.gz CBBRIARKKGZHQX-UDWIEESQSA-N -1 0 448.906 4.697 50 10 IJCARM CC1=NN(c2ccc(C)cc2C)C(=O)C1=CNc1ccccc1I ZINC000103883777 557442618 /nfs/dbraw/zinc/44/26/18/557442618.db2.gz RQCQOHHARICLTJ-PTNGSMBKSA-N -1 0 431.277 4.627 50 10 IJCARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccccc3OCc3ccc(C)cc3)C2=O)cc1 ZINC000016212538 557471140 /nfs/dbraw/zinc/47/11/40/557471140.db2.gz NQOPDRWUFLTGMG-KQWNVCNZSA-N -1 0 440.499 4.803 50 10 IJCARM CCCOc1ccc(Cl)cc1C=C1C(=O)[N-]C(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O ZINC000016156278 557471722 /nfs/dbraw/zinc/47/17/22/557471722.db2.gz UUOBATJTLOWNCR-LFIBNONCSA-N -1 0 429.816 4.544 50 10 IJCARM Cc1[n-]n(-c2ccc(Br)cc2)c(=O)c1C=Nc1ccc(Cl)cc1[N+](=O)[O-] ZINC000109112632 557545604 /nfs/dbraw/zinc/54/56/04/557545604.db2.gz QLWXOCGCZJNZLA-NTEUORMPSA-N -1 0 435.665 4.729 50 10 IJCARM C[C@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)SC1=S ZINC000001777114 562924668 /nfs/dbraw/zinc/92/46/68/562924668.db2.gz RMPBELBATFIZNT-BNUBCSQOSA-N -1 0 428.318 4.928 50 10 IJCARM O=C([O-])CCN1C(=O)/C(=C\c2ccc(-c3cccc(C(F)(F)F)c3)o2)SC1=S ZINC000000969703 568647362 /nfs/dbraw/zinc/64/73/62/568647362.db2.gz DVXNLTYLSBEKLE-NTEUORMPSA-N -1 0 427.425 4.641 50 10 IJCARM CC(=O)c1ccc(-c2ccc(C=C3SC(=S)N(CCCCCC(=O)[O-])C3=O)o2)cc1 ZINC000013343133 568823788 /nfs/dbraw/zinc/82/37/88/568823788.db2.gz BRVCYZULQYMKEL-UYRXBGFRSA-N -1 0 443.546 4.995 50 10 IJCARM CCOc1cc(/C=C2/SC(=S)N(c3ccc(C)c(C)c3)C2=O)cc([N+](=O)[O-])c1[O-] ZINC000037342270 569159962 /nfs/dbraw/zinc/15/99/62/569159962.db2.gz NXHOMYSTNIQYSW-LICLKQGHSA-N -1 0 430.507 4.722 50 10 IJCARM Cc1ccccc1S(=O)(=O)[N-]c1ccc(Br)cc1C(=O)c1ccccc1 ZINC000253425823 569267220 /nfs/dbraw/zinc/26/72/20/569267220.db2.gz DVEUUUDISKSGTI-UHFFFAOYSA-N -1 0 430.323 4.789 50 10 IJCARM CCN1C(=O)[N-]C(=O)C(=Cc2cn(CCOc3cc(C)ccc3C)c3ccccc23)C1=O ZINC000027549060 569271886 /nfs/dbraw/zinc/27/18/86/569271886.db2.gz FRTHOMXQKOIJCF-XSFVSMFZSA-N -1 0 431.492 4.659 50 10 IJCARM CC1=NN(c2ccc(C)cc2C)C(=O)C1=CNc1ccc(I)cc1 ZINC000095471551 569372002 /nfs/dbraw/zinc/37/20/02/569372002.db2.gz ZHJOVFQZIBXZID-BOPFTXTBSA-N -1 0 431.277 4.627 50 10 IJCARM O=C1c2ccccc2N[C@@H](c2cc(Br)cc(Br)c2[O-])N1C1CC1 ZINC000009516924 569543540 /nfs/dbraw/zinc/54/35/40/569543540.db2.gz HLZBJIWKLZZODW-MRXNPFEDSA-N -1 0 438.119 4.646 50 10 IJCARM CCC[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(-c3ccc(C)cc3[N+](=O)[O-])o2)SC1=S ZINC000010232857 569579351 /nfs/dbraw/zinc/57/93/51/569579351.db2.gz DSEMKYVYSDKRMA-XGHPXPSOSA-N -1 0 446.506 4.618 50 10 IJCARM CCOC(=O)c1ccc(-c2ccc(C=C3C(=O)[N-]C(=O)N(c4ccc(F)cc4)C3=O)o2)cc1 ZINC000009076180 132226660 /nfs/dbraw/zinc/22/66/60/132226660.db2.gz UKKOCLCVSMHBQT-UYRXBGFRSA-N -1 0 448.406 4.769 50 10 IJCARM Cc1ccc(-n2cccc2/C=C2/C(=O)[N-]C(=S)N(c3ccc(C)cc3C)C2=O)c(C)c1 ZINC000000664953 132228917 /nfs/dbraw/zinc/22/89/17/132228917.db2.gz OZSYOPRVRHGSPS-ZHZULCJRSA-N -1 0 429.545 4.542 50 10 IJCARM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(Cc4ccccc4)c4ccccc34)C2=O)cc1 ZINC000000831371 132231396 /nfs/dbraw/zinc/23/13/96/132231396.db2.gz LESAPTXRFFKDQO-HZHRSRAPSA-N -1 0 435.483 4.664 50 10 IJCARM Cc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)c(C)n1-c1ccc(Cl)cc1 ZINC000000853251 132231732 /nfs/dbraw/zinc/23/17/32/132231732.db2.gz CQQBRVAXZPINFY-NDENLUEZSA-N -1 0 437.858 4.553 50 10 IJCARM CC[C@@H](C)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccn3Cc3ccccc3)C2=O)cc1 ZINC000009427713 132234311 /nfs/dbraw/zinc/23/43/11/132234311.db2.gz SGLXTYFFVRLTFK-MPGAHLTBSA-N -1 0 427.504 4.716 50 10 IJCARM O=C1[N-]C(=S)N(c2ccccc2)C(=O)/C1=C/c1ccc(OCc2ccc(Cl)cc2)cc1 ZINC000001194766 132239057 /nfs/dbraw/zinc/23/90/57/132239057.db2.gz PGENICDWAOQSFU-KGENOOAVSA-N -1 0 448.931 4.750 50 10 IJCARM Cc1cc(N2C(=O)[N-]C(=O)C(=Cc3ccc(C(C)(C)C)cc3)C2=O)ccc1Br ZINC000001211885 132239819 /nfs/dbraw/zinc/23/98/19/132239819.db2.gz PKLPIRIZQONDCC-SFQUDFHCSA-N -1 0 441.325 4.721 50 10 IJCARM Cc1cc(C)cc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4ccccc4[N+](=O)[O-])o3)C2=O)c1 ZINC000002228254 132249387 /nfs/dbraw/zinc/24/93/87/132249387.db2.gz RWQVRHAXALQHIN-LDADJPATSA-N -1 0 431.404 4.978 50 10 IJCARM Cc1cccc(N2C(=O)[N-]C(=O)C(=Cc3cn(Cc4ccccc4C)c4ccccc34)C2=O)c1 ZINC000009477738 132319102 /nfs/dbraw/zinc/31/91/02/132319102.db2.gz KNBVFKYFERGHOR-IWIPYMOSSA-N -1 0 449.510 4.973 50 10 IJCARM CC(C)(C)c1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc(C(C)(C)C)c1O ZINC000001092510 518990875 /nfs/dbraw/zinc/99/08/75/518990875.db2.gz KWWIYHYUHFFYGF-BOPFTXTBSA-N -1 0 438.499 4.793 50 10 IJCARM CCOC(=O)c1c(NC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])sc2c1CC[C@@H](C(C)(C)C)C2 ZINC000004124170 521411212 /nfs/dbraw/zinc/41/12/12/521411212.db2.gz LWLNRGPRSNBZGO-QLFBSQMISA-N -1 0 435.586 4.905 50 10 IJCARM COC(=O)c1ccc([C@@H]2Nc3c(C(=O)[O-])cc(Br)cc3[C@@H]3C=CC[C@H]32)cc1 ZINC000015226283 522166871 /nfs/dbraw/zinc/16/68/71/522166871.db2.gz OGWKMERWSJUXJK-RKVPGOIHSA-N -1 0 428.282 4.760 50 10 IJCARM O=C([O-])CN1C(=O)/C(=C/c2ccc(Sc3cccc4ccccc43)o2)SC1=S ZINC000020239024 527607354 /nfs/dbraw/zinc/60/73/54/527607354.db2.gz OKIVLWUDWSKPSJ-YBEGLDIGSA-N -1 0 427.528 4.870 50 10 IJCARM CCc1ccccc1-n1c(C)cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)c1C ZINC000009311661 535916822 /nfs/dbraw/zinc/91/68/22/535916822.db2.gz OFVSKRJRAHBVLK-STZFKDTASA-N -1 0 447.535 4.627 50 10 IJCARM CC(=O)Nc1ccc(-n2c(CCC(=O)[O-])ccc2-c2ccc(Br)cc2)cc1 ZINC000001053945 555614273 /nfs/dbraw/zinc/61/42/73/555614273.db2.gz QPBIGMGYPHHOGQ-UHFFFAOYSA-N -1 0 427.298 4.882 50 10 IJCARM O=C1[N-]N(c2ccccc2)C(=O)/C1=C/c1cccc(OCCCOc2ccc(Cl)cc2)c1 ZINC000002180389 555753348 /nfs/dbraw/zinc/75/33/48/555753348.db2.gz FULFVBATNRBASR-HAVVHWLPSA-N -1 0 448.906 4.649 50 10 IJCARM CCOC(=O)c1c(NC(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)[O-])sc2c1CC[C@@H](C(C)(C)C)C2 ZINC000003983162 555952225 /nfs/dbraw/zinc/95/22/25/555952225.db2.gz CRXDHJKXZWBNDQ-OSARJHGOSA-N -1 0 445.581 4.537 50 10 IJCARM CCOC(=O)c1c(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)[O-])sc2c1CC[C@@H](C(C)(C)C)C2 ZINC000008444250 556178562 /nfs/dbraw/zinc/17/85/62/556178562.db2.gz FRXLAJHLCSTUGA-KFWWJZLASA-N -1 0 433.570 4.681 50 10 IJCARM CCOC(=O)c1c(NC(=O)[C@H]2CC=CC[C@H]2C(=O)[O-])sc2c1CC[C@@H](C(C)(C)C)C2 ZINC000008444253 556178703 /nfs/dbraw/zinc/17/87/03/556178703.db2.gz FRXLAJHLCSTUGA-QLFBSQMISA-N -1 0 433.570 4.681 50 10 IJCARM CCC[C@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(-c3ccc(C)cc3[N+](=O)[O-])o2)SC1=S ZINC000013073901 556454692 /nfs/dbraw/zinc/45/46/92/556454692.db2.gz DSEMKYVYSDKRMA-NGWPFTMJSA-N -1 0 446.506 4.618 50 10 IJCARM CCOC(=O)c1c(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)[O-])sc2c1CC[C@H](C(C)(C)C)C2 ZINC000017098569 556663198 /nfs/dbraw/zinc/66/31/98/556663198.db2.gz FRXLAJHLCSTUGA-ZNMIVQPWSA-N -1 0 433.570 4.681 50 10 IJCARM CC(=O)Nc1cccc2ccc(O)c(NN=C3C=C(Cl)C=C(S(=O)(=O)[O-])C3=O)c21 ZINC000038186338 556745295 /nfs/dbraw/zinc/74/52/95/556745295.db2.gz OLSGVCIHZISXLU-QURGRASLSA-N -1 0 435.845 4.525 50 10 IJCARM COc1ccc(-c2csc(-n3[n-]c(C)c(N=Nc4cccc([N+](=O)[O-])c4)c3=O)n2)cc1 ZINC000100511023 557263282 /nfs/dbraw/zinc/26/32/82/557263282.db2.gz HNFGAEBZWBVAMN-CCWVLBSLSA-N -1 0 436.453 4.602 50 10 IJCARM O=C([O-])CCNC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1cccc(C(F)(F)F)c1)N2 ZINC000103020645 557416430 /nfs/dbraw/zinc/41/64/30/557416430.db2.gz HDDVJUMMISFTBQ-LZJOCLMNSA-N -1 0 430.426 4.736 50 10 IJCARM O=C([O-])CN1C(=O)/C(=C/c2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)SC1=S ZINC000003639948 562937213 /nfs/dbraw/zinc/93/72/13/562937213.db2.gz DCKNCBINJDHCQH-MLPAPPSSSA-N -1 0 447.843 4.905 50 10 IJCARM COC(=O)c1ccc([C@@H]2Nc3c(C(=O)[O-])cc(Br)cc3[C@@H]3C=CC[C@@H]32)cc1 ZINC000058928803 568909430 /nfs/dbraw/zinc/90/94/30/568909430.db2.gz OGWKMERWSJUXJK-VKJFTORMSA-N -1 0 428.282 4.760 50 10 IJCARM CN(C)c1ccc([C@@H]2CC(c3c([O-])c4ccccc4oc3=O)=NN2c2ccccc2)cc1 ZINC000013120488 569311019 /nfs/dbraw/zinc/31/10/19/569311019.db2.gz SRPNYYOWOVUYIP-QFIPXVFZSA-N -1 0 425.488 4.920 50 10 IJCARM O=C([O-])CN1C(=O)/C(=C\c2ccccc2OCc2ccc3ccccc3c2)SC1=S ZINC000009310639 569521780 /nfs/dbraw/zinc/52/17/80/569521780.db2.gz BHAHUXLZPYUEKM-UDWIEESQSA-N -1 0 435.526 4.705 50 10 IJCARM CCC[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(-c3ccc(C)c([N+](=O)[O-])c3)o2)SC1=S ZINC000010232794 569579331 /nfs/dbraw/zinc/57/93/31/569579331.db2.gz AJGWGQLFNQMHHF-XGHPXPSOSA-N -1 0 446.506 4.618 50 10 IJCARM Cc1cc(/C=C2/C(=O)[N-]C(=S)N(c3cccc(C)c3C)C2=O)c(C)n1-c1ccccc1 ZINC000009144465 132227122 /nfs/dbraw/zinc/22/71/22/132227122.db2.gz VEZMGJIUDBEMDH-STZFKDTASA-N -1 0 429.545 4.542 50 10 IJCARM CC[C@H](C)Oc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C)cc3C)C2=O)cc1Cl ZINC000003463242 132265734 /nfs/dbraw/zinc/26/57/34/132265734.db2.gz WKYOADGFRDMZIU-VUVCFOEZSA-N -1 0 442.968 4.965 50 10 IJCARM Cc1ccc(COc2ccc(/C=C3/C(=O)[N-]C(=S)N(c4ccc(F)cc4)C3=O)cc2)cc1 ZINC000009311657 132313430 /nfs/dbraw/zinc/31/34/30/132313430.db2.gz CMNGBPQGQRVJFV-HMAPJEAMSA-N -1 0 446.503 4.544 50 10 IJCARM O=C1[N-]C(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc(-c2ccc(F)cc2)o1 ZINC000022215915 527055421 /nfs/dbraw/zinc/05/54/21/527055421.db2.gz IXJPNVOGVZBOIO-GZTJUZNOSA-N -1 0 426.856 4.570 50 10 IJCARM COc1ccc(NC(=S)NN=c2nc(-c3ccccc3)c(-c3ccccc3)n[n-]2)cc1 ZINC000000642505 555519005 /nfs/dbraw/zinc/51/90/05/555519005.db2.gz ZJJJWMQMKJRPED-UHFFFAOYSA-N -1 0 428.521 4.528 50 10 IJCARM Cc1c(/C=C2/C(=O)[N-]C(=S)N(c3cccc(Cl)c3Cl)C2=O)c2ccccc2n1C ZINC000000693848 555542282 /nfs/dbraw/zinc/54/22/82/555542282.db2.gz KSZQETHGWXNBHM-UVTDQMKNSA-N -1 0 444.343 4.625 50 10 IJCARM O=C1[N-]N(c2ccccc2)C(=O)/C1=C/c1ccccc1OCCCOc1ccc(Cl)cc1 ZINC000002180391 555753377 /nfs/dbraw/zinc/75/33/77/555753377.db2.gz SWJRUCFPYDZIMR-OQKWZONESA-N -1 0 448.906 4.649 50 10 IJCARM CCCOc1ccc(Br)cc1/C=C1\C(=O)N(c2ccc(C(=O)[O-])cc2)N=C1C 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O=S(=O)([N-]c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cccc2nsnc21 ZINC000001038755 555609057 /nfs/dbraw/zinc/60/90/57/555609057.db2.gz PXGBGPDFFQASKO-UHFFFAOYSA-N -1 0 427.351 4.530 50 10 IJCARM CCCOc1ccc(/C=C2\SC(=S)N(c3cccc(C(=O)[O-])c3)C2=O)cc1OC ZINC000001777297 555714369 /nfs/dbraw/zinc/71/43/69/555714369.db2.gz JMGSXGRHOHFJRZ-WQRHYEAKSA-N -1 0 429.519 4.588 50 10 IJCARM O=C([O-])c1ccc2c(c1)C(=O)N(c1ccc(Oc3ccc(Br)cc3)cc1)C2=O ZINC000002942672 555865046 /nfs/dbraw/zinc/86/50/46/555865046.db2.gz YXCGWPAXJLHGSM-UHFFFAOYSA-N -1 0 438.233 4.740 50 10 IJCARM O=C([O-])COc1ccccc1[C@@H](Nc1cccnc1)c1cc(Cl)c2cccnc2c1O ZINC000006457193 556089354 /nfs/dbraw/zinc/08/93/54/556089354.db2.gz SWHHACCWYGBABA-OAQYLSRUSA-N -1 0 435.867 4.654 50 10 IJCARM O=C1[N-]N(c2ccccc2)C(=O)/C1=C\c1ccccc1OCCCOc1ccc(Cl)cc1 ZINC000013897936 556330122 /nfs/dbraw/zinc/33/01/22/556330122.db2.gz SWJRUCFPYDZIMR-XLNRJJMWSA-N -1 0 448.906 4.649 50 10 IJCARM COc1ccc(-c2nnc(N=Cc3c(C)[n-]n(-c4ccc(Cl)cc4)c3=O)s2)cc1 ZINC000100552395 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/nfs/dbraw/zinc/33/20/13/132332013.db2.gz RBTLUAZOUKUVON-CPNJWEJPSA-N -1 0 447.535 4.681 50 10 IJCARM CC[C@@H](C)Oc1ccccc1/C=C1\C(=O)[N-]C(=S)N(c2cccc(Cl)c2C)C1=O ZINC000001131410 522273340 /nfs/dbraw/zinc/27/33/40/522273340.db2.gz AEZMDQRSHKVWCS-MLDYKZIASA-N -1 0 428.941 4.657 50 10 IJCARM O=C1[N-]C(=O)N(Cc2ccco2)C(=O)C1=Cc1cn(Cc2ccccc2F)c2ccccc12 ZINC000033148359 527047198 /nfs/dbraw/zinc/04/71/98/527047198.db2.gz RBVPEZNRRTYZOL-NDENLUEZSA-N -1 0 443.434 4.924 50 10 IJCARM CC1=NN(c2cccc(C(=O)[O-])c2)C(=O)/C1=C\c1ccc(-c2cc(C)c(C)cc2[N+](=O)[O-])o1 ZINC000008780880 556214625 /nfs/dbraw/zinc/21/46/25/556214625.db2.gz JCTVUDASHGXKBS-UNOMPAQXSA-N -1 0 445.431 4.976 50 10 IJCARM CCCC[C@@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(-c3ccc(OC)cc3)o2)SC1=S ZINC000013075860 556455707 /nfs/dbraw/zinc/45/57/07/556455707.db2.gz BKQPGTLVQABRKZ-IQFISFIMSA-N -1 0 431.535 4.800 50 10 IJCARM CCC(=S)/C=C1\Sc2cc(OC)c3ccsc3c2N1CCCS(=O)(=O)[O-] ZINC000013574268 556524697 /nfs/dbraw/zinc/52/46/97/556524697.db2.gz MCUSHSFDXZTKOD-DHDCSXOGSA-N -1 0 429.610 4.721 50 10 IJCARM COc1cccc(N2C(=O)[N-]C(=O)C(=Cc3c4ccccc4[nH]c3-c3ccccc3)C2=O)c1 ZINC000017027406 556653633 /nfs/dbraw/zinc/65/36/33/556653633.db2.gz GLKIDTGNOKFVLJ-RCCKNPSSSA-N -1 0 437.455 4.714 50 10 IJCARM Cc1cc(/C=C2\C(=O)[N-]C(=O)N(C3CCCCC3)C2=O)c(C)n1-c1ccc(Cl)cc1 ZINC000017299982 556674971 /nfs/dbraw/zinc/67/49/71/556674971.db2.gz SYWDDRJKZLATQK-DEDYPNTBSA-N -1 0 425.916 4.542 50 10 IJCARM COc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc(Cl)c1OCc1ccc(C)cc1 ZINC000033332251 557117530 /nfs/dbraw/zinc/11/75/30/557117530.db2.gz XZOKBYBJEHKFAE-NDENLUEZSA-N -1 0 448.906 4.697 50 10 IJCARM COc1ccc(-c2csc(-n3[n-]c(C)c(N=Nc4cccc([N+](=O)[O-])c4)c3=O)n2)cc1 ZINC000100511021 557263343 /nfs/dbraw/zinc/26/33/43/557263343.db2.gz HNFGAEBZWBVAMN-KGNHYALCSA-N -1 0 436.453 4.602 50 10 IJCARM COc1ccccc1N=Nc1c(C)[n-]n(-c2nc(-c3cccc([N+](=O)[O-])c3)cs2)c1=O ZINC000100525278 557263700 /nfs/dbraw/zinc/26/37/00/557263700.db2.gz VUMZSHQKPUDQCA-CCWVLBSLSA-N -1 0 436.453 4.602 50 10 IJCARM Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C=Nc1cccc2c1C(=O)c1ccccc1C2=O ZINC000106670196 557531061 /nfs/dbraw/zinc/53/10/61/557531061.db2.gz NTRBABGKYGPGTQ-HYARGMPZSA-N -1 0 435.483 4.797 50 10 IJCARM O=C([O-])CN1[C@H](c2ccccc2)c2cc(Br)ccc2N[C@@H]1c1ccccc1O ZINC000006473966 562946770 /nfs/dbraw/zinc/94/67/70/562946770.db2.gz FQKAXELYARETAI-YADHBBJMSA-N -1 0 439.309 4.755 50 10 IJCARM CCOc1ccc(/C=C2\SC(=S)N([C@@H](C(=O)[O-])c3ccccc3)C2=O)cc1OCC ZINC000001271144 568775511 /nfs/dbraw/zinc/77/55/11/568775511.db2.gz AEZDCXZCJGJRLU-CWDSQJGSSA-N -1 0 443.546 4.511 50 10 IJCARM CC(C)n1[nH]c(=O)c2c1nc1c3ccc(O)c([O-])c3oc1c2-c1cccc2cccnc21 ZINC000085876993 568838564 /nfs/dbraw/zinc/83/85/64/568838564.db2.gz LXMGNIQHLQXEIK-UHFFFAOYSA-N -1 0 426.432 4.831 50 10 biogenic IJCARM Cc1ccc(S(=O)(=O)[N-]c2ccc(Br)cc2C(=O)c2ccccc2)cc1 ZINC000001188207 568880974 /nfs/dbraw/zinc/88/09/74/568880974.db2.gz CEYIWWOKLDZSLH-UHFFFAOYSA-N -1 0 430.323 4.789 50 10 IJCARM C[C@@H]1CN(Cc2c([O-])ccc3c(=O)c(-c4ccccc4)c(C(F)(F)F)oc32)C[C@@H](C)O1 ZINC000019792792 569329361 /nfs/dbraw/zinc/32/93/61/569329361.db2.gz YCWQPDQXSKAMEP-ZIAGYGMSSA-N -1 0 433.426 4.794 50 10 IJCARM CC1=NN(c2ccc(Cl)c(C(=O)[O-])c2)C(=O)/C1=C\c1cnn(-c2ccc(C)c(C)c2)c1 ZINC000008752791 569473624 /nfs/dbraw/zinc/47/36/24/569473624.db2.gz ILMULYUJJINOJQ-OCKHKDLRSA-N -1 0 434.883 4.647 50 10 IJCARM CC1=NN(c2cccc(C(=O)[O-])c2)C(=O)/C1=C\c1ccc(-c2cc([N+](=O)[O-])ccc2C)o1 ZINC000008843028 569478497 /nfs/dbraw/zinc/47/84/97/569478497.db2.gz KAISSFWKQPAQLD-NDENLUEZSA-N -1 0 431.404 4.668 50 10 IJCARM N=C1S/C(=C\c2ccc(-c3ccc(Cl)c(C(=O)[O-])c3)o2)C(=O)N1c1nccs1 ZINC000008867280 569480286 /nfs/dbraw/zinc/48/02/86/569480286.db2.gz PSYPAVVACJZRSK-RKPSFQJFSA-N -1 0 431.882 4.810 50 10 IJCARM Cc1cc(/C=C2/C(=O)[N-]C(=S)N(c3cccc(C)c3)C2=O)c(C)n1-c1ccc(Cl)cc1 ZINC000009424041 569532998 /nfs/dbraw/zinc/53/29/98/569532998.db2.gz IWOXVUNJHJVIJR-BKUYFWCQSA-N -1 0 449.963 4.887 50 10 IJCARM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4ccc(C)c([N+](=O)[O-])c4)o3)C2=O)cc1 ZINC000001213758 132240083 /nfs/dbraw/zinc/24/00/83/132240083.db2.gz SFFZGOOTOGPFSM-LDADJPATSA-N -1 0 431.404 4.978 50 10 IJCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccn3Cc3ccccc3)C2=O)cc1Cl ZINC000002213795 132249052 /nfs/dbraw/zinc/24/90/52/132249052.db2.gz GHRWDVWXSMXUQV-LDADJPATSA-N -1 0 435.867 4.705 50 10 IJCARM Cc1cccc(OCCn2cccc2C=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)c1 ZINC000008767850 132293721 /nfs/dbraw/zinc/29/37/21/132293721.db2.gz WJWPMUCYGWEVSM-RCCKNPSSSA-N -1 0 433.439 4.521 50 10 IJCARM Cc1ccc(COc2ccc(/C=C3/C(=O)[N-]C(=O)N(c4ccc(Cl)cc4)C3=O)cc2)cc1 ZINC000008993807 132300030 /nfs/dbraw/zinc/30/00/30/132300030.db2.gz OCRQNPSKNFOTPW-HMAPJEAMSA-N -1 0 446.890 4.894 50 10 IJCARM CCc1ccc(N2C(=O)/C(=C\c3cc(C)n(-c4ccc(F)cc4)c3C)C(=O)[N-]C2=S)cc1 ZINC000009311460 132313442 /nfs/dbraw/zinc/31/34/42/132313442.db2.gz YHCIYZSIMIQKNP-HMAPJEAMSA-N -1 0 447.535 4.627 50 10 IJCARM Cc1cc(/C=C2/C(=O)[N-]C(=S)N(c3cc(C)cc(C)c3)C2=O)c(C)n1-c1ccc(F)cc1 ZINC000009311455 132313448 /nfs/dbraw/zinc/31/34/48/132313448.db2.gz SLAYCVKWLHSWBU-XKZIYDEJSA-N -1 0 447.535 4.681 50 10 IJCARM Cc1ccccc1N1C(=O)/C(=C/c2c3ccccc3[nH]c2-c2ccccc2)C(=O)[N-]C1=S ZINC000009329697 132313840 /nfs/dbraw/zinc/31/38/40/132313840.db2.gz PPMFQRRARUFIAX-HMMYKYKNSA-N -1 0 437.524 4.975 50 10 IJCARM Cc1c(Cl)cccc1N1C(=O)/C(=C/c2ccc(-c3ccc(F)cc3)o2)C(=O)[N-]C1=S ZINC000013940958 132355533 /nfs/dbraw/zinc/35/55/33/132355533.db2.gz CKZGJPQQMQWMKZ-LFIBNONCSA-N -1 0 440.883 4.879 50 10 IJCARM Cc1[n-]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1N=Nc1nccs1 ZINC000012275748 520897089 /nfs/dbraw/zinc/89/70/89/520897089.db2.gz LAYLXUUPOSAOCY-LBVBEYCISA-N -1 0 447.343 4.904 50 10 IJCARM O=C1[N-]C(=O)N(C2CCCCC2)C(=O)/C1=C/c1ccccc1OCc1ccccc1Cl ZINC000012868265 527048048 /nfs/dbraw/zinc/04/80/48/527048048.db2.gz QZVKJVOIESJGLW-XMHGGMMESA-N -1 0 438.911 4.714 50 10 IJCARM Cc1cc(/C=C2/C(=O)[N-]C(=S)N(c3cccc(Cl)c3)C2=O)c(C)n1-c1ccccc1 ZINC000001198631 555677907 /nfs/dbraw/zinc/67/79/07/555677907.db2.gz VOGXHOXMOYGUMP-NDENLUEZSA-N -1 0 435.936 4.579 50 10 IJCARM O=C([O-])CCCCCN1C(=O)/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)SC1=S ZINC000002388384 555774928 /nfs/dbraw/zinc/77/49/28/555774928.db2.gz HVDRFLLNGOSZLG-SFQUDFHCSA-N -1 0 446.506 4.701 50 10 IJCARM CC1=NN(c2ccc(C(=O)[O-])cc2)C(=O)/C1=C/c1ccc(-c2ccc(C)cc2[N+](=O)[O-])o1 ZINC000017145728 556669976 /nfs/dbraw/zinc/66/99/76/556669976.db2.gz UEPQKDCLVCFXMK-XDHOZWIPSA-N -1 0 431.404 4.668 50 10 IJCARM O=C([O-])CCCN1C(=O)/C(=C\c2ccc(OCc3ccccc3Cl)cc2)SC1=S ZINC000026771454 557247760 /nfs/dbraw/zinc/24/77/60/557247760.db2.gz OVYYRYHHJOKZHZ-LDADJPATSA-N -1 0 447.965 4.985 50 10 IJCARM CC[C@@H](C(=O)[O-])N1C(=O)/C(=C\c2ccccc2OCc2ccc(Cl)cc2)SC1=S ZINC000026771464 557248039 /nfs/dbraw/zinc/24/80/39/557248039.db2.gz WZEXLTMWZDTZGG-GYKGCMEESA-N -1 0 447.965 4.983 50 10 IJCARM Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C=Nc1cccc2c1C(=O)c1ccccc1C2=O ZINC000100501029 557262357 /nfs/dbraw/zinc/26/23/57/557262357.db2.gz FETWZXOUMJVCKK-MOSHPQCFSA-N -1 0 441.874 4.834 50 10 IJCARM Cc1[n-]n(-c2ccc(Br)cc2)c(=O)c1C=Nc1ccc([N+](=O)[O-])cc1Cl ZINC000101346638 557279725 /nfs/dbraw/zinc/27/97/25/557279725.db2.gz WGRFRHYEGLCMMA-ZROIWOOFSA-N -1 0 435.665 4.729 50 10 IJCARM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4ccccc4[N+](=O)[O-])o3)C2=O)cc1C ZINC000015799521 557464134 /nfs/dbraw/zinc/46/41/34/557464134.db2.gz RIJNKDOQMXZDEB-PDGQHHTCSA-N -1 0 431.404 4.978 50 10 IJCARM CCOc1cc(/C=C2\C(=O)N(c3ccc(Cl)c(C(=O)[O-])c3)N=C2C)cc(Cl)c1O ZINC000032099462 568780706 /nfs/dbraw/zinc/78/07/06/568780706.db2.gz JRYSSUIVCHCDTC-MLPAPPSSSA-N -1 0 435.263 4.602 50 10 IJCARM O=C([O-])CCCCCN1C(=O)/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)SC1=S ZINC000002401452 569299637 /nfs/dbraw/zinc/29/96/37/569299637.db2.gz HVDRFLLNGOSZLG-ATVHPVEESA-N -1 0 446.506 4.701 50 10 IJCARM CCOc1ccc(-c2ccc(C=C3C(=O)[N-]C(=O)N(c4ccccc4)C3=O)o2)c([N+](=O)[O-])c1 ZINC000020238520 569357592 /nfs/dbraw/zinc/35/75/92/569357592.db2.gz XAMLNAKRSUBVCH-PDGQHHTCSA-N -1 0 447.403 4.760 50 10 IJCARM O=C1[N-]N(c2ccc(Cl)cc2)C(=O)/C1=C\c1ccc(-c2cccc(Br)c2)o1 ZINC000002901056 569424587 /nfs/dbraw/zinc/42/45/87/569424587.db2.gz LHNLKPLVQNWGME-BOPFTXTBSA-N -1 0 443.684 4.824 50 10 IJCARM CCCCCCN1C(=O)[N-]C(=O)/C(=C/c2cc(C)n(-c3ccc(Cl)cc3)c2C)C1=O ZINC000009451818 569536455 /nfs/dbraw/zinc/53/64/55/569536455.db2.gz FNOCGGIRNSXCET-ZHZULCJRSA-N -1 0 427.932 4.790 50 10 IJCARM CC[C@H](C)Oc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C)c(C)c3)C2=O)cc1Cl ZINC000001163980 132237999 /nfs/dbraw/zinc/23/79/99/132237999.db2.gz OZEYBNDGKWKXOM-LZNAANCOSA-N -1 0 442.968 4.965 50 10 IJCARM O=C1[N-]C(=S)N(c2cccc(Cl)c2)C(=O)C1=Cc1ccc(N2CCCCCC2)cc1 ZINC000001237247 132240667 /nfs/dbraw/zinc/24/06/67/132240667.db2.gz HLBBOBGVULQHIS-XSFVSMFZSA-N -1 0 439.968 4.963 50 10 IJCARM Cc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)c(C)n1-c1ccc(C)cc1 ZINC000002393581 132253508 /nfs/dbraw/zinc/25/35/08/132253508.db2.gz CXJWZWOLHGIMRP-UCQKPKSFSA-N -1 0 427.504 4.686 50 10 IJCARM CC(=O)c1ccc(-c2ccc(C=C3C(=O)[N-]C(=S)N(c4cc(C)ccc4C)C3=O)o2)cc1 ZINC000008451886 132282383 /nfs/dbraw/zinc/28/23/83/132282383.db2.gz MTWDYLBOSJEZJN-DEDYPNTBSA-N -1 0 444.512 4.597 50 10 IJCARM Cn1c(C=C2C(=O)[N-]C(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc2ccccc21 ZINC000013715214 132353913 /nfs/dbraw/zinc/35/39/13/132353913.db2.gz XVYGQSXUKIVGNV-LFIBNONCSA-N -1 0 429.423 4.869 50 10 IJCARM O=C1[N-]C(=S)N(c2cccc(Cl)c2)C(=O)/C1=C/c1ccc(-c2ccc(F)cc2)o1 ZINC000022228617 527057144 /nfs/dbraw/zinc/05/71/44/527057144.db2.gz GWSNLKFSYGTTAJ-GZTJUZNOSA-N -1 0 426.856 4.570 50 10 IJCARM Cc1[n-]n(-c2cccc(Cl)c2)c(=O)c1C=C1C(=O)N(c2cccc(Cl)c2)N=C1C ZINC000035087142 527534929 /nfs/dbraw/zinc/53/49/29/527534929.db2.gz ISZCCPHIAJJMOU-YBFXNURJSA-N -1 0 427.291 4.999 50 10 IJCARM CC(C)c1ccc(N2C(=O)/C(=C/c3cccn3-c3ccccc3F)C(=O)[N-]C2=S)cc1 ZINC000000980758 555593321 /nfs/dbraw/zinc/59/33/21/555593321.db2.gz RABGMOYVNMSJNY-XMHGGMMESA-N -1 0 433.508 4.571 50 10 IJCARM COC(=O)c1ccc(-n2c(CCC(=O)[O-])ccc2-c2ccc(Br)cc2)cc1 ZINC000001144749 555652418 /nfs/dbraw/zinc/65/24/18/555652418.db2.gz OYAOSFAXSXBSOB-UHFFFAOYSA-N -1 0 428.282 4.711 50 10 IJCARM CCOC(=O)c1c(NC(=O)[C@H]2CCCC[C@@H]2C(=O)[O-])sc2c1CC[C@@H](C(C)(C)C)C2 ZINC000004124168 555965815 /nfs/dbraw/zinc/96/58/15/555965815.db2.gz LWLNRGPRSNBZGO-ILXRZTDVSA-N -1 0 435.586 4.905 50 10 IJCARM O=C1[N-]N(c2ccccc2)C(=O)/C1=C\c1cccc(OCCCOc2ccc(Cl)cc2)c1 ZINC000013942502 556339704 /nfs/dbraw/zinc/33/97/04/556339704.db2.gz FULFVBATNRBASR-QJOMJCCJSA-N -1 0 448.906 4.649 50 10 IJCARM O=C([O-])c1ccc(Cl)c(-c2ccc(/C=C3/NC(=O)N(Cc4ccccc4F)C3=O)o2)c1 ZINC000014257299 556410897 /nfs/dbraw/zinc/41/08/97/556410897.db2.gz DOLGBNSHCVNTMI-VCHYOVAHSA-N -1 0 440.814 4.530 50 10 IJCARM O=C([O-])CCCN1C(=O)/C(=C\c2ccccc2OCc2ccc(Cl)cc2)SC1=S ZINC000032694339 556546587 /nfs/dbraw/zinc/54/65/87/556546587.db2.gz OYQACIRPZHCDFO-LDADJPATSA-N -1 0 447.965 4.985 50 10 IJCARM CCOC(=O)c1c(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)[O-])sc2c1CC[C@H](C(C)(C)C)C2 ZINC000017099676 556665007 /nfs/dbraw/zinc/66/50/07/556665007.db2.gz LWLNRGPRSNBZGO-ZNMIVQPWSA-N -1 0 435.586 4.905 50 10 IJCARM CC1=NN(c2ccc(C(=O)[O-])cc2)C(=O)/C1=C/c1ccc(-c2cc(C)c(C)cc2[N+](=O)[O-])o1 ZINC000013838357 556745192 /nfs/dbraw/zinc/74/51/92/556745192.db2.gz HEKJYZZSCQBJGB-XDHOZWIPSA-N -1 0 445.431 4.976 50 10 in-vitro IJCARM Cc1ccc(COc2cccc(/C=C3/C(=O)[N-]C(=O)N(c4ccc(C)c(C)c4)C3=O)c2)cc1 ZINC000022276422 557190301 /nfs/dbraw/zinc/19/03/01/557190301.db2.gz KPNAINMBUBJDKX-IWIPYMOSSA-N -1 0 440.499 4.857 50 10 IJCARM O=C([O-])CN1[C@H](c2ccccc2O)Nc2ccc(Br)cc2[C@H]1c1ccccc1 ZINC000006473969 557497017 /nfs/dbraw/zinc/49/70/17/557497017.db2.gz FQKAXELYARETAI-FGZHOGPDSA-N -1 0 439.309 4.755 50 10 IJCARM O=C([O-])CCN1C(=O)/C(=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)SC1=S ZINC000000969704 568647305 /nfs/dbraw/zinc/64/73/05/568647305.db2.gz DVXNLTYLSBEKLE-ZROIWOOFSA-N -1 0 427.425 4.641 50 10 IJCARM CCCOc1ccc(Br)cc1/C=C1/C(=O)N(c2ccc(C(=O)[O-])cc2)N=C1C ZINC000013915017 569157445 /nfs/dbraw/zinc/15/74/45/569157445.db2.gz XTRCZEARULAHHS-LDADJPATSA-N -1 0 443.297 4.742 50 10 IJCARM COc1ccc(/C=C2\C(=O)N(c3ccc(Cl)c(C(=O)[O-])c3)N=C2C)cc1Br ZINC000027501242 569216573 /nfs/dbraw/zinc/21/65/73/569216573.db2.gz SVNBGXYIAQXEDV-QPEQYQDCSA-N -1 0 449.688 4.615 50 10 IJCARM COc1ccc(-c2ccc(/C=C3\SC(=S)N([C@H](CC(C)C)C(=O)[O-])C3=O)o2)cc1 ZINC000013073870 569309125 /nfs/dbraw/zinc/30/91/25/569309125.db2.gz GCVBYAIBQZPMIN-CJMVGXJBSA-N -1 0 431.535 4.656 50 10 IJCARM COc1ccc(-c2ccc(/C=C3\SC(=S)N([C@@H](CC(C)C)C(=O)[O-])C3=O)o2)cc1 ZINC000013073868 569309164 /nfs/dbraw/zinc/30/91/64/569309164.db2.gz GCVBYAIBQZPMIN-GYXHFJGISA-N -1 0 431.535 4.656 50 10 IJCARM COc1ccc(Cl)cc1-n1cccc1C=C1C(=O)[N-]C(=O)N(c2ccc(F)cc2)C1=O ZINC000020210239 569356182 /nfs/dbraw/zinc/35/61/82/569356182.db2.gz XSXVNAPJRPOGOX-ATVHPVEESA-N -1 0 439.830 4.785 50 10 IJCARM O=C([O-])c1cc(-c2ccc(/C=C3\NC(=O)N(Cc4ccccc4F)C3=O)o2)ccc1Cl ZINC000003652593 569455675 /nfs/dbraw/zinc/45/56/75/569455675.db2.gz SBDJSRJWABHDDB-ZDLGFXPLSA-N -1 0 440.814 4.530 50 10 IJCARM O=C1[N-]C(=O)N(c2cccc(C(F)(F)F)c2)C(=O)/C1=C/c1c(Cl)cccc1Cl ZINC000002277537 132251004 /nfs/dbraw/zinc/25/10/04/132251004.db2.gz YHSJWPONUAZVJV-XYOKQWHBSA-N -1 0 429.181 4.679 50 10 IJCARM Cc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)c(C)n1-c1ccc(C)cc1C ZINC000009311660 132313395 /nfs/dbraw/zinc/31/33/95/132313395.db2.gz ACHNIBXUEKBROQ-BKUYFWCQSA-N -1 0 447.535 4.681 50 10 IJCARM Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3)C2=O)c(C)n1-c1cc(C)cc(C)c1 ZINC000013616223 132352141 /nfs/dbraw/zinc/35/21/41/132352141.db2.gz AMYYJCCJFZTTRB-HYARGMPZSA-N -1 0 429.545 4.542 50 10 IJCARM N=C1/C(=C/c2ccc(-c3cccc(C(=O)[O-])c3)o2)C(=O)N=C2SC(C3CCCCC3)=NN21 ZINC000013944002 526835728 /nfs/dbraw/zinc/83/57/28/526835728.db2.gz GPCYKHCHVIFLKK-XKVLWOBQSA-N -1 0 448.504 4.844 50 10 IJCARM O=C1[N-]C(=O)N(Cc2ccco2)C(=O)/C1=C/c1ccc(-c2cc(Cl)ccc2Cl)o1 ZINC000018190202 527048419 /nfs/dbraw/zinc/04/84/19/527048419.db2.gz ZHWPPSDIWQHWOX-OQLLNIDSSA-N -1 0 431.231 4.508 50 10 IJCARM Cc1cccc(N2C(=O)/C(=C/c3cccn3-c3ccc(Cl)cc3)C(=O)[N-]C2=S)c1C ZINC000000693831 555542351 /nfs/dbraw/zinc/54/23/51/555542351.db2.gz TUBUXQWXGUCCID-CPNJWEJPSA-N -1 0 435.936 4.579 50 10 IJCARM Cc1ccc(COc2ccc(/C=C3\SC(=S)N(CCCC(=O)[O-])C3=O)cc2)cc1 ZINC000001455454 555700023 /nfs/dbraw/zinc/70/00/23/555700023.db2.gz VTQVNRXPENGWDY-UYRXBGFRSA-N -1 0 427.547 4.640 50 10 IJCARM COC(=O)C1=C(C)N(c2cc(Cl)cc(Cl)c2)C(=O)/C1=C\c1ccc(C(=O)[O-])cc1 ZINC000002178321 555752783 /nfs/dbraw/zinc/75/27/83/555752783.db2.gz RUMVLQZQRDRARF-IDUWFGFVSA-N -1 0 432.259 4.569 50 10 IJCARM Cc1cc(OCCOc2ccccc2/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)ccc1Cl ZINC000002180416 555753394 /nfs/dbraw/zinc/75/33/94/555753394.db2.gz IVMZREFWEZFQFU-LTGZKZEYSA-N -1 0 448.906 4.568 50 10 IJCARM CCOC(=O)c1c(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)[O-])sc2c1CC[C@@H](C(C)(C)C)C2 ZINC000003864256 555949603 /nfs/dbraw/zinc/94/96/03/555949603.db2.gz FRXLAJHLCSTUGA-ILXRZTDVSA-N -1 0 433.570 4.681 50 10 IJCARM Cc1ccc(OCCOc2ccc(Cl)cc2/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc1 ZINC000013898346 556330433 /nfs/dbraw/zinc/33/04/33/556330433.db2.gz JYORWXDFDZEEOM-JWGURIENSA-N -1 0 448.906 4.568 50 10 IJCARM COc1ccccc1[C@H](NC(=O)C1CCCCC1)c1cc([N+](=O)[O-])c2cccnc2c1[O-] ZINC000016225509 556575491 /nfs/dbraw/zinc/57/54/91/556575491.db2.gz SYSRZIFLYNKDGZ-NRFANRHFSA-N -1 0 435.480 4.643 50 10 IJCARM CC(C)(C)c1ccc(S(=O)(=O)Nc2cc(SCC(=O)[O-])c(O)c3ccccc23)cc1 ZINC000000645681 557124428 /nfs/dbraw/zinc/12/44/28/557124428.db2.gz OPOQSWDNJPCXKP-UHFFFAOYSA-N -1 0 445.562 4.820 50 10 IJCARM O=C1c2ccccc2-c2nc3[n-]n(-c4ccccc4)c(=O)c3c(-c3ccc([N+](=O)[O-])cc3)c21 ZINC000018199386 557251123 /nfs/dbraw/zinc/25/11/23/557251123.db2.gz YFPOYNJFPZHLAQ-UHFFFAOYSA-N -1 0 434.411 4.500 50 10 IJCARM Cc1nc2c(C(=O)NCc3ccccc3Cl)c[n-]n2c(=O)c1Cc1cccc(Cl)c1 ZINC000008592926 562952478 /nfs/dbraw/zinc/95/24/78/562952478.db2.gz QPZJHWYJUOWNKY-UHFFFAOYSA-N -1 0 441.318 4.571 50 10 IJCARM O=C([O-])CN1[C@H](c2ccccc2O)Nc2ccc(Br)cc2[C@@H]1c1ccccc1 ZINC000038197118 563096924 /nfs/dbraw/zinc/09/69/24/563096924.db2.gz FQKAXELYARETAI-FCHUYYIVSA-N -1 0 439.309 4.755 50 10 IJCARM O=C([O-])CCN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)cc3Cl)o2)SC1=S ZINC000001212744 568738601 /nfs/dbraw/zinc/73/86/01/568738601.db2.gz LJULDSOBAASCOQ-RIYZIHGNSA-N -1 0 428.318 4.929 50 10 IJCARM Cc1cc(/C=C2/C(=O)[N-]C(=S)N(c3cccc(Cl)c3)C2=O)c(C)n1-c1ccc(C)cc1 ZINC000000657188 132228678 /nfs/dbraw/zinc/22/86/78/132228678.db2.gz JDOBOCKEVQXGQN-MTJSOVHGSA-N -1 0 449.963 4.887 50 10 IJCARM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(Cc4ccccc4C)c4ccccc34)C2=O)cc1 ZINC000009075801 132302040 /nfs/dbraw/zinc/30/20/40/132302040.db2.gz BQVAAFIAQUBTKY-IWIPYMOSSA-N -1 0 449.510 4.973 50 10 IJCARM COC(=O)c1ccccc1-c1ccc(C=C2C(=O)[N-]C(=S)N(c3ccc(C)cc3)C2=O)o1 ZINC000033334142 522253541 /nfs/dbraw/zinc/25/35/41/522253541.db2.gz KVAWEDKUAVKZKY-UYRXBGFRSA-N -1 0 446.484 4.713 50 10 IJCARM COc1ccc(-c2ccc(C=C3C(=O)[N-]C(=O)N(c4ccc(C)cc4)C3=O)o2)c([N+](=O)[O-])c1 ZINC000015722963 523126176 /nfs/dbraw/zinc/12/61/76/523126176.db2.gz HGOGYWAEMZQSRU-WQRHYEAKSA-N -1 0 447.403 4.679 50 10 IJCARM CCc1ccccc1-n1c(C)cc(C=C2C(=O)[N-]C(=O)N(c3cccc(C)c3)C2=O)c1C ZINC000013801734 535916333 /nfs/dbraw/zinc/91/63/33/535916333.db2.gz WDMBHTSJBNXSMJ-JCMHNJIXSA-N -1 0 427.504 4.836 50 10 IJCARM Cc1ccc(S(=O)(=O)Nc2cc(Cl)c([O-])c(Sc3nc(C)cc(C)n3)c2)cc1 ZINC000000948876 555588464 /nfs/dbraw/zinc/58/84/64/555588464.db2.gz NAPVDTGICJATMX-UHFFFAOYSA-N -1 0 435.958 4.713 50 10 IJCARM Cc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)c(C)n1C1CCCCC1 ZINC000000980540 555593353 /nfs/dbraw/zinc/59/33/53/555593353.db2.gz GHPSWXBCDQINGO-MOSHPQCFSA-N -1 0 425.529 4.581 50 10 IJCARM CCOC(=O)c1c(NC(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C(=O)[O-])sc2c1CC[C@@H](C(C)(C)C)C2 ZINC000004489166 555997242 /nfs/dbraw/zinc/99/72/42/555997242.db2.gz ZSQKXDMCMBONPL-OSARJHGOSA-N -1 0 447.597 4.761 50 10 IJCARM CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)[O-])c2C(=O)OC)C1 ZINC000002741299 556132843 /nfs/dbraw/zinc/13/28/43/556132843.db2.gz JOFPCFCXVBWLKW-ILXRZTDVSA-N -1 0 435.586 4.905 50 10 IJCARM CC1=NN(c2ccc(S(=O)(=O)[O-])cc2)C(=O)/C1=C\c1ccc(-c2ccc(Cl)cc2)o1 ZINC000033604359 556566604 /nfs/dbraw/zinc/56/66/04/556566604.db2.gz OFOAZLPGPXARLO-UNOMPAQXSA-N -1 0 442.880 4.653 50 10 IJCARM CCCCOc1ccc(/C=C2\SC(=S)N(c3cccc(C(=O)[O-])c3)C2=O)cc1OC ZINC000016225223 556592289 /nfs/dbraw/zinc/59/22/89/556592289.db2.gz QWPPRUVJKXHWCL-UNOMPAQXSA-N -1 0 443.546 4.978 50 10 IJCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc(Cl)c1OCC ZINC000016688372 556626405 /nfs/dbraw/zinc/62/64/05/556626405.db2.gz VTJJNKUGWMTSCH-MHWRWJLKSA-N -1 0 428.872 4.953 50 10 IJCARM Cc1[n-]n(-c2ccc(Br)c(C)c2C)c(=O)c1C=Nc1cccc2nsnc21 ZINC000101346849 557279845 /nfs/dbraw/zinc/27/98/45/557279845.db2.gz CIIXHKFXLWYRTQ-LCYFTJDESA-N -1 0 442.342 4.789 50 10 IJCARM O=C([O-])c1cccc(N2C(=O)/C(=C\C(Cl)=C\c3ccc([N+](=O)[O-])cc3)SC2=S)c1 ZINC000103614040 557439247 /nfs/dbraw/zinc/43/92/47/557439247.db2.gz OUIDDFGOSDTAMC-IVRXGZHQSA-N -1 0 446.893 4.822 50 10 IJCARM COc1ccc(N2C(=O)C(=Cc3ccc(OC(C)C)c(Cl)c3)C(=O)[N-]C2=S)cc1 ZINC000000981250 568648848 /nfs/dbraw/zinc/64/88/48/568648848.db2.gz ZHTKEUIHBZHLAU-MHWRWJLKSA-N -1 0 430.913 4.807 50 10 IJCARM Cc1[n-]n(-c2cccc3ccccc32)c(=O)c1C=C1C(=O)N(c2ccc(F)cc2)N=C1C ZINC000015930664 568858838 /nfs/dbraw/zinc/85/88/38/568858838.db2.gz MYQRJUMFBNBQSZ-STZFKDTASA-N -1 0 426.451 4.985 50 10 IJCARM Cc1[n-]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1N=Nc1nccs1 ZINC000252617902 569197789 /nfs/dbraw/zinc/19/77/89/569197789.db2.gz LAYLXUUPOSAOCY-CYBMUJFWSA-N -1 0 447.343 4.904 50 10 IJCARM Cn1nccc1-c1c2oc3c(ccc(O)c3[O-])c2nc2c1c(=O)[nH]n2C1CCCCCC1 ZINC000095474622 569372588 /nfs/dbraw/zinc/37/25/88/569372588.db2.gz RARFDDOIMQAWJB-UHFFFAOYSA-N -1 0 433.468 4.743 50 10 IJCARM O=C([O-])CCCN1C(=O)/C(=C/c2ccc(OCc3ccc(Cl)cc3)cc2)SC1=S ZINC000002700756 569417512 /nfs/dbraw/zinc/41/75/12/569417512.db2.gz VXJIMNKBGXBACU-PDGQHHTCSA-N -1 0 447.965 4.985 50 10 IJCARM COC(=O)c1ccc(-c2ccc(-c3c4c[nH]nc4nc4c5ccc(O)c([O-])c5oc43)o2)cc1 ZINC000218365361 569457182 /nfs/dbraw/zinc/45/71/82/569457182.db2.gz VNUFHNOEUFEAEI-UHFFFAOYSA-N -1 0 441.399 4.982 50 10 IJCARM COc1ccc(-c2ccc(CCC(=O)[O-])n2CC(=O)Nc2ccccc2C(F)(F)F)cc1 ZINC000009094815 569501201 /nfs/dbraw/zinc/50/12/01/569501201.db2.gz LGLOQVVYCULSJZ-UHFFFAOYSA-N -1 0 446.425 4.838 50 10 IJCARM Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)c(C)n1-c1ccccc1 ZINC000000657190 132228746 /nfs/dbraw/zinc/22/87/46/132228746.db2.gz DBHQRLUKJNFCPL-DEDYPNTBSA-N -1 0 435.936 4.579 50 10 IJCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4ccc([N+](=O)[O-])cc4C)o3)C2=O)cc1 ZINC000001200955 132239397 /nfs/dbraw/zinc/23/93/97/132239397.db2.gz LVTHTCJJKUQDAE-UNOMPAQXSA-N -1 0 447.403 4.679 50 10 IJCARM C[C@@H]1C[C@@H](C)CN(c2cc(NCCCC(=O)[O-])c3c4c2noc4-c2ccccc2C3=O)C1 ZINC000002457291 132254508 /nfs/dbraw/zinc/25/45/08/132254508.db2.gz ICKJYJIRMIKHLF-HUUCEWRRSA-N -1 0 433.508 4.798 50 10 IJCARM Cc1cc(C)cc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCc4ccccc4)cc3)C2=O)c1 ZINC000004209039 132271024 /nfs/dbraw/zinc/27/10/24/132271024.db2.gz GMHIBRDKYUOQGV-HZHRSRAPSA-N -1 0 426.472 4.549 50 10 IJCARM Cc1ccccc1N1C(=O)[N-]C(=O)C(=Cc2ccc(Oc3ccc([N+](=O)[O-])cn3)cc2)C1=O ZINC000009271746 132312134 /nfs/dbraw/zinc/31/21/34/132312134.db2.gz ADONLWIVXQRCAE-PDGQHHTCSA-N -1 0 444.403 4.597 50 10 IJCARM Cc1ccccc1COc1cccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)c1 ZINC000013893008 132355176 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N=C1/C(=C/c2ccc(-c3ccc(C(=O)[O-])cc3)o2)C(=O)N=C2SC=C(c3ccccc3)N21 ZINC000032654839 556413883 /nfs/dbraw/zinc/41/38/83/556413883.db2.gz PGHQBHPIVJYUDE-JLFKZYKSSA-N -1 0 441.468 4.949 50 10 IJCARM O=C([O-])CCN1C(=O)/C(=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)SC1=S ZINC000013562569 556517825 /nfs/dbraw/zinc/51/78/25/556517825.db2.gz GEGZJEMAKPWCJQ-ZSOIEALJSA-N -1 0 428.318 4.929 50 10 IJCARM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4cc([N+](=O)[O-])ccc4C)o3)C2=O)cc1C ZINC000017044634 556654079 /nfs/dbraw/zinc/65/40/79/556654079.db2.gz YBMHZNCDKVHKCP-UDWIEESQSA-N -1 0 445.431 4.651 50 10 IJCARM COc1cc(/C=C2/C(=O)[N-]N(c3ccc(Cl)c(Cl)c3)C2=O)ccc1OCCC(C)C ZINC000033923886 556732281 /nfs/dbraw/zinc/73/22/81/556732281.db2.gz RRHBZWPSQJPBJK-YBEGLDIGSA-N -1 0 449.334 4.888 50 10 IJCARM N=C1/C(=C\c2ccc(-c3cccc(C(=O)[O-])c3)o2)C(=O)N=C2SC=C(c3ccccc3)N21 ZINC000019996321 556957063 /nfs/dbraw/zinc/95/70/63/556957063.db2.gz NXVLUZVMQGFUFA-SCORJZKRSA-N -1 0 441.468 4.949 50 10 IJCARM COc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc(Cl)c1OCc1cccc(C)c1 ZINC000033332250 557117629 /nfs/dbraw/zinc/11/76/29/557117629.db2.gz CCMYCYOCCACDSF-NDENLUEZSA-N -1 0 448.906 4.697 50 10 IJCARM Cc1cc(/C=C2/C(=O)[N-]C(=O)N(C3CCCCC3)C2=O)c(C)n1-c1ccc(Cl)cc1 ZINC000000665182 557130823 /nfs/dbraw/zinc/13/08/23/557130823.db2.gz SYWDDRJKZLATQK-MOSHPQCFSA-N -1 0 425.916 4.542 50 10 IJCARM Cc1[n-]n(-c2cccc3ccccc32)c(=O)c1C=C1C(=O)N(c2ccc(F)cc2)N=C1C ZINC000100147693 557335102 /nfs/dbraw/zinc/33/51/02/557335102.db2.gz MYQRJUMFBNBQSZ-KGENOOAVSA-N -1 0 426.451 4.985 50 10 IJCARM Cc1ccc(N2[N-]C(=O)/C(=C\c3ccc(-c4cc([N+](=O)[O-])ccc4Cl)o3)C2=O)cc1C ZINC000001153544 568663344 /nfs/dbraw/zinc/66/33/44/568663344.db2.gz XETVCRMIEMVFSH-WOJGMQOQSA-N -1 0 437.839 4.586 50 10 IJCARM O=C([O-])CCN1C(=O)/C(=C/c2cccc(OCc3ccc(Cl)cc3)c2)SC1=S ZINC000001454726 568819161 /nfs/dbraw/zinc/81/91/61/568819161.db2.gz JZQFHGSMNZKGQN-BOPFTXTBSA-N -1 0 433.938 4.595 50 10 IJCARM O=c1[nH]n(C2CCCCC2)c2nc3c4ccc(O)c([O-])c4oc3c(-c3ccc(O)c(O)c3)c12 ZINC000085876554 568838245 /nfs/dbraw/zinc/83/82/45/568838245.db2.gz HCXRLWXXCGWTHB-UHFFFAOYSA-N -1 0 447.447 4.619 50 10 biogenic IJCARM O=C([O-])CCCN1C(=O)/C(=C/c2ccc(OCc3ccccc3Cl)cc2)SC1=S ZINC000002700754 569417433 /nfs/dbraw/zinc/41/74/33/569417433.db2.gz OVYYRYHHJOKZHZ-PDGQHHTCSA-N -1 0 447.965 4.985 50 10 IJCARM O=C([O-])CCN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)SC1=S ZINC000002935121 569426306 /nfs/dbraw/zinc/42/63/06/569426306.db2.gz NNIWBABHLNDVQI-RIYZIHGNSA-N -1 0 428.318 4.929 50 10 IJCARM CCOc1ccc(Br)cc1S(=O)(=O)[N-]c1nc(-c2ccccc2)cs1 ZINC000003231178 569442314 /nfs/dbraw/zinc/44/23/14/569442314.db2.gz NQOZWDQRZRKPCD-UHFFFAOYSA-N -1 0 439.356 4.772 50 10 IJCARM COc1ccc(-c2ccc(/C=C3/SC(=S)N(CCCCCC(=O)[O-])C3=O)o2)cc1 ZINC000008818990 569477038 /nfs/dbraw/zinc/47/70/38/569477038.db2.gz DWEXIFHPMZWDPH-QGOAFFKASA-N -1 0 431.535 4.801 50 10 IJCARM O=C1[N-]C(=O)N(Cc2ccco2)C(=O)C1=Cc1cn(Cc2ccccc2)c2ccccc12 ZINC000008974824 569492978 /nfs/dbraw/zinc/49/29/78/569492978.db2.gz ACURLDLHVVVWOQ-BKUYFWCQSA-N -1 0 425.444 4.785 50 10 IJCARM O=C([O-])c1ccc(N2C(=O)/C(=C\c3ccc4cccc(Cl)c4n3)SC2=S)cc1 ZINC000009547042 569546369 /nfs/dbraw/zinc/54/63/69/569546369.db2.gz SCMPNZJVEACMGK-MHWRWJLKSA-N -1 0 426.906 4.992 50 10 IJCARM CCc1ccc(-c2ccc(/C=C3/SC(=S)N([C@H](CCSC)C(=O)[O-])C3=O)o2)cc1 ZINC000009884853 569572803 /nfs/dbraw/zinc/57/28/03/569572803.db2.gz BLNIMHKBWJNKAW-YAJBTMAUSA-N -1 0 447.603 4.917 50 10 IJCARM Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(C)c3C)C2=O)c(C)n1-c1ccc(F)cc1 ZINC000000654541 132228486 /nfs/dbraw/zinc/22/84/86/132228486.db2.gz RKLVZRIKFLYBES-FYJGNVAPSA-N -1 0 447.535 4.681 50 10 IJCARM Cc1cc(N2C(=O)[N-]C(=O)C(=Cc3ccc(C(C)(C)C)cc3)C2=O)ccc1Br ZINC000006768516 132278836 /nfs/dbraw/zinc/27/88/36/132278836.db2.gz PKLPIRIZQONDCC-ATVHPVEESA-N -1 0 441.325 4.721 50 10 IJCARM CCc1ccccc1N1C(=O)/C(=C\c2cccn2-c2ccc(Cl)cc2)C(=O)[N-]C1=S ZINC000008843350 132295929 /nfs/dbraw/zinc/29/59/29/132295929.db2.gz BYBFKPJAYUOCID-RGEXLXHISA-N -1 0 435.936 4.524 50 10 IJCARM Cc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)c(C)n1-c1ccc(Cl)cc1 ZINC000008990085 132299564 /nfs/dbraw/zinc/29/95/64/132299564.db2.gz MFTMURDZHULGMW-BKUYFWCQSA-N -1 0 433.895 4.722 50 10 IJCARM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4cccc([N+](=O)[O-])c4)o3)C2=O)cc1C ZINC000001085320 524924469 /nfs/dbraw/zinc/92/44/69/524924469.db2.gz YAAXUHJNAMBOHV-XDHOZWIPSA-N -1 0 431.404 4.978 50 10 IJCARM O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1cccn1-c1ccc([N+](=O)[O-])cc1 ZINC000001138157 527045774 /nfs/dbraw/zinc/04/57/74/527045774.db2.gz YNMZZAMOCHSLDF-LDADJPATSA-N -1 0 436.811 4.546 50 10 IJCARM O=C([O-])COc1ccc(/C=C2\SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc1 ZINC000016399231 527616925 /nfs/dbraw/zinc/61/69/25/527616925.db2.gz XJFRAEDSGSGUPC-NVNXTCNLSA-N -1 0 439.436 4.575 50 10 IJCARM Cc1cc(C)cc(N2C(=O)[N-]C(=O)C(=Cc3cccn3-c3ccc([N+](=O)[O-])cc3)C2=O)c1 ZINC000001151191 555656346 /nfs/dbraw/zinc/65/63/46/555656346.db2.gz KUDVSUIGRBEONH-DEDYPNTBSA-N -1 0 430.420 4.509 50 10 IJCARM O=C1[N-]N(c2ccccc2)C(=O)/C1=C/c1cc(Cl)ccc1OCCCOc1ccccc1 ZINC000002180393 555753385 /nfs/dbraw/zinc/75/33/85/555753385.db2.gz BUYCAJNFWMFHDV-OQKWZONESA-N -1 0 448.906 4.649 50 10 IJCARM CCOC(=O)c1c(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)[O-])sc2c1CC[C@@H](C(C)(C)C)C2 ZINC000008444251 556178723 /nfs/dbraw/zinc/17/87/23/556178723.db2.gz FRXLAJHLCSTUGA-RBSFLKMASA-N -1 0 433.570 4.681 50 10 IJCARM COc1ccc(OC)c(-n2c(CCC(=O)[O-])ccc2-c2ccc(Br)cc2)c1 ZINC000009095705 556246805 /nfs/dbraw/zinc/24/68/05/556246805.db2.gz CGECJGSCRFKJFP-UHFFFAOYSA-N -1 0 430.298 4.941 50 10 IJCARM Cc1cc(OCCOc2ccccc2/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)ccc1Cl ZINC000033670245 556620646 /nfs/dbraw/zinc/62/06/46/556620646.db2.gz IVMZREFWEZFQFU-PGMHBOJBSA-N -1 0 448.906 4.568 50 10 IJCARM CCOc1cc(/C=C2\SC(=S)N(c3cccc(Cl)c3)C2=O)ccc1OCC(=O)[O-] ZINC000016688966 556627040 /nfs/dbraw/zinc/62/70/40/556627040.db2.gz JPKLQHJBICCPQZ-MFOYZWKCSA-N -1 0 449.937 4.608 50 10 IJCARM Cc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)c(C)n1-c1cccc(C)c1C ZINC000017145902 556669954 /nfs/dbraw/zinc/66/99/54/556669954.db2.gz VRWDCZKJLHNXKU-BKUYFWCQSA-N -1 0 447.535 4.681 50 10 IJCARM O=C([O-])COc1ccccc1[C@H](Nc1ccccn1)c1cc(Cl)c2cccnc2c1O ZINC000008685283 562962421 /nfs/dbraw/zinc/96/24/21/562962421.db2.gz VMEDTSNKTYMQLG-NRFANRHFSA-N -1 0 435.867 4.654 50 10 IJCARM O=S(=O)([N-]c1nc(-c2ccc(F)c(F)c2)cs1)c1ccc(F)cc1Br ZINC000170643615 569186393 /nfs/dbraw/zinc/18/63/93/569186393.db2.gz WTNGGYAWVOMTND-UHFFFAOYSA-N -1 0 449.273 4.791 50 10 IJCARM Cc1sc([N-]S(=O)(=O)c2ccc(F)cc2Br)nc1-c1ccc(F)cc1 ZINC000170643643 569186435 /nfs/dbraw/zinc/18/64/35/569186435.db2.gz XSNZUFCEUDUBHT-UHFFFAOYSA-N -1 0 445.310 4.960 50 10 IJCARM Cc1cc(/C=C2/C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)c(C)n1-c1ccc2ccccc2c1 ZINC000002224420 569204908 /nfs/dbraw/zinc/20/49/08/569204908.db2.gz YSUGJUPTBAILIY-UCQKPKSFSA-N -1 0 439.471 4.502 50 10 IJCARM COC(=O)C[C@H](c1cccc(C)c1)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096221698 569387116 /nfs/dbraw/zinc/38/71/16/569387116.db2.gz QIVVMSXSYNUIOA-QGZVFWFLSA-N -1 0 446.455 4.580 50 10 biogenic IJCARM CCc1ccc(N2C(=O)/C(=C\c3cc(C)n(-c4ccc(C)cc4)c3C)C(=O)[N-]C2=S)cc1 ZINC000009355092 569525161 /nfs/dbraw/zinc/52/51/61/569525161.db2.gz VRIBSSWNDBTGRO-HAHDFKILSA-N -1 0 443.572 4.796 50 10 IJCARM O=C([O-])[C@@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccc(-c3ccccc3)o2)SC1=S ZINC000010232813 569579376 /nfs/dbraw/zinc/57/93/76/569579376.db2.gz ZHUOVFXBENXOMC-WRDGEJPTSA-N -1 0 435.526 4.844 50 10 IJCARM Cc1ccc(COc2ccc(/C=C3\C(=O)[N-]C(=S)N(c4ccccc4F)C3=O)cc2)cc1 ZINC000009144490 132306559 /nfs/dbraw/zinc/30/65/59/132306559.db2.gz FMJFUFUYBKMIRW-XSFVSMFZSA-N -1 0 446.503 4.544 50 10 IJCARM Cc1cc(C=C2C(=O)[N-]C(=O)N(c3cccc(Cl)c3)C2=O)c(C)n1-c1ccc(C)cc1 ZINC000013749293 132354313 /nfs/dbraw/zinc/35/43/13/132354313.db2.gz LBHPDUHMHWCXSD-MTJSOVHGSA-N -1 0 433.895 4.927 50 10 IJCARM Cc1ccc(S(=O)(=O)[N-]c2sc3c(c2C(=O)NC2CCCCC2)CCCC3)cc1 ZINC000001413026 555694679 /nfs/dbraw/zinc/69/46/79/555694679.db2.gz OKUVSVXOKSUOHN-UHFFFAOYSA-N -1 0 432.611 4.799 50 10 IJCARM CCOC(=O)c1c(NC(=O)[C@@H]2CCCC[C@H]2C(=O)[O-])sc2c1CC[C@H](C(C)(C)C)C2 ZINC000003634265 555942429 /nfs/dbraw/zinc/94/24/29/555942429.db2.gz LWLNRGPRSNBZGO-RRFJBIMHSA-N -1 0 435.586 4.905 50 10 IJCARM O=C1[N-]N(c2cccc(Cl)c2)C(=O)/C1=C\c1ccc(-c2ccc(Br)cc2)o1 ZINC000015659680 556541589 /nfs/dbraw/zinc/54/15/89/556541589.db2.gz UYYGRDKIWDLNDC-BOPFTXTBSA-N -1 0 443.684 4.824 50 10 IJCARM O=C([O-])CCN1C(=O)/C(=C\c2ccccc2OCc2ccccc2Cl)SC1=S ZINC000032694332 556546658 /nfs/dbraw/zinc/54/66/58/556546658.db2.gz XNXVUOIUCNEZEX-GZTJUZNOSA-N -1 0 433.938 4.595 50 10 IJCARM Cc1ccc(N2C(=O)C(=Cc3cccn3-c3ccc(O)cc3)C(=O)[N-]C2=S)cc1Cl ZINC000033334438 557118677 /nfs/dbraw/zinc/11/86/77/557118677.db2.gz GXDBGIANKIPPMF-WQRHYEAKSA-N -1 0 437.908 4.816 50 10 IJCARM COc1ccc(-c2nnc(N=Cc3c(C)[n-]n(-c4ccc(Cl)cc4)c3=O)s2)cc1 ZINC000101113892 557256119 /nfs/dbraw/zinc/25/61/19/557256119.db2.gz NUYZXMVLGIKMMB-GZTJUZNOSA-N -1 0 425.901 4.586 50 10 IJCARM O=C([O-])c1ccc(N2C(=O)/C(=C/c3ccc(-c4ccccc4F)o3)SC2=S)cc1O ZINC000054360608 568940512 /nfs/dbraw/zinc/94/05/12/568940512.db2.gz NGNOCVLWAMCEPG-ZDLGFXPLSA-N -1 0 441.461 4.895 50 10 IJCARM COc1ccccc1N=Nc1c(C)[n-]n(-c2nc(-c3cccc([N+](=O)[O-])c3)cs2)c1=O ZINC000252462739 569184747 /nfs/dbraw/zinc/18/47/47/569184747.db2.gz VUMZSHQKPUDQCA-SFHVURJKSA-N -1 0 436.453 4.602 50 10 IJCARM O=C1[N-]C(=O)N(CCc2ccc(F)cc2)C(=O)/C1=C/c1c2ccccc2cc2ccccc21 ZINC000002287034 569263982 /nfs/dbraw/zinc/26/39/82/569263982.db2.gz XXPQEDFHROKYKW-LFVJCYFKSA-N -1 0 438.458 4.837 50 10 IJCARM O=C1[N-]C(=O)N(C2CCCCC2)C(=O)/C1=C/c1ccc(-c2ccc(Br)cc2)o1 ZINC000096234407 569387887 /nfs/dbraw/zinc/38/78/87/569387887.db2.gz ZJHWCNKRAVBTHO-SFQUDFHCSA-N -1 0 443.297 4.504 50 10 IJCARM Cc1cc(C)c(S(=O)(=O)Nc2cc(Sc3nc[nH]n3)c([O-])c3ccccc23)c(C)c1 ZINC000008859977 569479845 /nfs/dbraw/zinc/47/98/45/569479845.db2.gz IRILDQNCMZOLEN-UHFFFAOYSA-N -1 0 440.550 4.541 50 10 IJCARM CCc1ccc(-c2ccc(/C=C3/SC(=S)N([C@@H](CCSC)C(=O)[O-])C3=O)o2)cc1 ZINC000009884851 569572793 /nfs/dbraw/zinc/57/27/93/569572793.db2.gz BLNIMHKBWJNKAW-IQFISFIMSA-N -1 0 447.603 4.917 50 10 IJCARM CCc1ccccc1N1C(=O)/C(=C/c2cc(C)n(-c3ccc(C)cc3)c2C)C(=O)[N-]C1=S ZINC000000654618 132228518 /nfs/dbraw/zinc/22/85/18/132228518.db2.gz WSMXKTXSMBTCDC-PXLXIMEGSA-N -1 0 443.572 4.796 50 10 IJCARM O=C1[N-]C(=S)N(c2cccc(Cl)c2Cl)C(=O)C1=Cc1ccc(N2CCCC2)o1 ZINC000001180370 132238635 /nfs/dbraw/zinc/23/86/35/132238635.db2.gz KKRHTXKERKBYCG-ZRDIBKRKSA-N -1 0 436.320 4.858 50 10 IJCARM Cc1cccc(N2C(=O)/C(=C\c3cccn3-c3ccc(Cl)cc3)C(=O)[N-]C2=S)c1C ZINC000009311464 132313439 /nfs/dbraw/zinc/31/34/39/132313439.db2.gz TUBUXQWXGUCCID-UYRXBGFRSA-N -1 0 435.936 4.579 50 10 IJCARM CCOc1ccc2ccccc2c1/C=C1\C(=O)[N-]C(=S)N(c2ccc(Cl)cc2)C1=O ZINC000002916119 535440834 /nfs/dbraw/zinc/44/08/34/535440834.db2.gz QRRUQWCNLYEORX-CPNJWEJPSA-N -1 0 436.920 4.723 50 10 IJCARM CC[C@H](C(=O)[O-])N1C(=O)/C(=C\c2cccc(OCc3ccc(C)cc3)c2)SC1=S ZINC000032694369 556448475 /nfs/dbraw/zinc/44/84/75/556448475.db2.gz XBFVEFZXUYPXRU-LSCADSNKSA-N -1 0 427.547 4.638 50 10 IJCARM Cc1cc(-c2ccc(/C=C3/C(=O)[N-]N(c4cccc(Cl)c4)C3=O)o2)c([N+](=O)[O-])cc1C ZINC000015659837 556541551 /nfs/dbraw/zinc/54/15/51/556541551.db2.gz OOPIEWKXPZBABX-WQRHYEAKSA-N -1 0 437.839 4.586 50 10 IJCARM O=C1[N-]C(=O)N(Cc2ccco2)C(=O)/C1=C\c1ccc(-c2ccc(Cl)c(Cl)c2)o1 ZINC000013660701 556708455 /nfs/dbraw/zinc/70/84/55/556708455.db2.gz UAFAIDWCGKMWBB-ZROIWOOFSA-N -1 0 431.231 4.508 50 10 IJCARM Cc1cccc(OCCOc2ccc(Cl)cc2/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)c1 ZINC000034262184 556816587 /nfs/dbraw/zinc/81/65/87/556816587.db2.gz KJMBFJVCQHVKIW-CJLVFECKSA-N -1 0 448.906 4.568 50 10 IJCARM CC[C@H](C(=O)[O-])N1C(=O)/C(=C\c2ccccc2OCc2ccccc2Cl)SC1=S ZINC000026771463 557248244 /nfs/dbraw/zinc/24/82/44/557248244.db2.gz FRPRTZXJDIYADD-YCPFAOKUSA-N -1 0 447.965 4.983 50 10 IJCARM CC1=NN(c2ccc(Br)cc2)C(=O)C1=CNc1ccc(Cl)c(C(=O)[O-])c1 ZINC000101114492 557256578 /nfs/dbraw/zinc/25/65/78/557256578.db2.gz LESZHEREKFPFIP-OQLLNIDSSA-N -1 0 434.677 4.519 50 10 IJCARM CC(=Nc1cc(C)ccc1O)c1c(=O)n(-c2nc3ccccc3s2)[n-]c1C(F)(F)F ZINC000103661185 557318022 /nfs/dbraw/zinc/31/80/22/557318022.db2.gz ZQXDEBXLZWPXDN-LFIBNONCSA-N -1 0 432.427 4.961 50 10 IJCARM Cc1cc(-c2ccc(/C=C3\C(=O)[N-]N(c4ccc(Cl)cc4)C3=O)o2)c([N+](=O)[O-])cc1C ZINC000033406124 557334532 /nfs/dbraw/zinc/33/45/32/557334532.db2.gz BEVJIZIVAVBQIP-WOJGMQOQSA-N -1 0 437.839 4.586 50 10 IJCARM Cc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(OCc4ccc(Cl)cc4)cc3)C2=O)cc1 ZINC000016156380 557471794 /nfs/dbraw/zinc/47/17/94/557471794.db2.gz NFTICIRNEDXIIJ-HYARGMPZSA-N -1 0 446.890 4.894 50 10 IJCARM COc1ccccc1N=Nc1c(C)[n-]n(-c2nc(-c3cccc([N+](=O)[O-])c3)cs2)c1=O ZINC000252462738 569184779 /nfs/dbraw/zinc/18/47/79/569184779.db2.gz VUMZSHQKPUDQCA-GOSISDBHSA-N -1 0 436.453 4.602 50 10 IJCARM CCOC(=O)c1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2C(=O)c2ccccc2)cc1 ZINC000002616957 569410264 /nfs/dbraw/zinc/41/02/64/569410264.db2.gz SICKHOSCRMCFNO-UHFFFAOYSA-N -1 0 443.908 4.549 50 10 IJCARM O=C([O-])CCN1C(=O)/C(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)SC1=S ZINC000002935123 569426225 /nfs/dbraw/zinc/42/62/25/569426225.db2.gz NNIWBABHLNDVQI-ZSOIEALJSA-N -1 0 428.318 4.929 50 10 IJCARM O=C1[N-]N(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000004181232 569460675 /nfs/dbraw/zinc/46/06/75/569460675.db2.gz DIKMDTLPBSFFAD-XNTDXEJSSA-N -1 0 444.230 4.623 50 10 IJCARM CCCOc1ccc2cc(-c3csc([N-]S(=O)(=O)c4ccccc4)n3)c(=O)oc2c1 ZINC000009508736 569542389 /nfs/dbraw/zinc/54/23/89/569542389.db2.gz BVPLOSBUVPHCPL-UHFFFAOYSA-N -1 0 442.518 4.506 50 10 IJCARM Cc1ccc(S(=O)(=O)[N-]c2ccc(Br)cc2C(=O)c2ccc(F)cc2)cc1 ZINC000009514552 569543212 /nfs/dbraw/zinc/54/32/12/569543212.db2.gz JLLBEYWTYMMSSS-UHFFFAOYSA-N -1 0 448.313 4.928 50 10 IJCARM O=C1[N-]C(=O)N(Cc2ccccc2)C(=O)/C1=C/c1ccc(-c2cccc(Cl)c2Cl)o1 ZINC000009833447 569570339 /nfs/dbraw/zinc/57/03/39/569570339.db2.gz WPMUVFPGHHFTAS-LFIBNONCSA-N -1 0 441.270 4.915 50 10 IJCARM Cc1ccccc1N1C(=O)[N-]C(=O)C(=Cc2cn(Cc3ccccc3)c3ccccc23)C1=O ZINC000000662749 132228669 /nfs/dbraw/zinc/22/86/69/132228669.db2.gz GZCOYOFBBXCWSW-PXLXIMEGSA-N -1 0 435.483 4.664 50 10 biogenic IJCARM COc1ccc(-n2cccc2C=C2C(=O)[N-]C(=S)N(c3ccc(C)c(C)c3)C2=O)cc1 ZINC000001174503 132238430 /nfs/dbraw/zinc/23/84/30/132238430.db2.gz FNHNVZNDICOTEC-KGENOOAVSA-N -1 0 431.517 4.774 50 10 IJCARM O=C1[N-]C(=O)N(c2ccccc2)C(=O)/C1=C/c1ccc(-c2ccc(OC(F)(F)F)cc2)o1 ZINC000001444508 132245558 /nfs/dbraw/zinc/24/55/58/132245558.db2.gz OEAXWIUFYPJSIT-SFQUDFHCSA-N -1 0 442.349 4.512 50 10 IJCARM CCc1ccc(-n2c(C)cc(C=C3C(=O)[N-]C(=O)N(c4ccc(F)cc4)C3=O)c2C)cc1 ZINC000002288154 132251300 /nfs/dbraw/zinc/25/13/00/132251300.db2.gz MFEOZOGZXOJMAA-HYARGMPZSA-N -1 0 431.467 4.666 50 10 IJCARM O=C1[N-]C(=O)N(c2ccccc2)C(=O)/C1=C\c1ccc(OCc2ccccc2Cl)cc1 ZINC000013775420 132354547 /nfs/dbraw/zinc/35/45/47/132354547.db2.gz GVBGJLTXNJHFKR-ZHZULCJRSA-N -1 0 432.863 4.585 50 10 IJCARM COC(=O)c1cccc(-n2c(CCC(=O)[O-])ccc2-c2ccc(Br)cc2)c1 ZINC000001139948 555649529 /nfs/dbraw/zinc/64/95/29/555649529.db2.gz LHYQRQZIKLKMKW-UHFFFAOYSA-N -1 0 428.282 4.711 50 10 IJCARM CCOC(=O)c1c(NC(=O)[C@H]2[C@H]3CC[C@H](C3=C(C)C)[C@@H]2C(=O)[O-])sc2c1CCCCC2 ZINC000008454478 556185270 /nfs/dbraw/zinc/18/52/70/556185270.db2.gz WLTDVBVMEOWHQV-QXGSTGNESA-N -1 0 445.581 4.825 50 10 IJCARM COc1ccc(-c2ccc(/C=C3/SC(=S)N([C@H](CC(C)C)C(=O)[O-])C3=O)o2)cc1 ZINC000016694904 556628186 /nfs/dbraw/zinc/62/81/86/556628186.db2.gz GCVBYAIBQZPMIN-YCPFAOKUSA-N -1 0 431.535 4.656 50 10 IJCARM Cc1cc(C)cc(Oc2c(=O)c3ccc([O-])c(CN4CCOCC4)c3oc2C(F)(F)F)c1 ZINC000019791756 556915207 /nfs/dbraw/zinc/91/52/07/556915207.db2.gz JRRMVPNICZJVTC-UHFFFAOYSA-N -1 0 449.425 4.759 50 10 biogenic IJCARM O=C([O-])CCNC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccc(C(F)(F)F)cc1)N2 ZINC000217682954 557172991 /nfs/dbraw/zinc/17/29/91/557172991.db2.gz KMFHFGWWJSQPCT-LLGFUMIMSA-N -1 0 430.426 4.736 50 10 IJCARM COc1ccc(N=C(C)c2c(=O)n(-c3nc4ccccc4s3)[n-]c2C(F)(F)F)cc1 ZINC000100363146 557258910 /nfs/dbraw/zinc/25/89/10/557258910.db2.gz BYWIPJKWNNUQKI-LFIBNONCSA-N -1 0 432.427 4.956 50 10 IJCARM CCOC(=O)c1c(N=Cc2c(C)[n-]n(-c3ccc(F)cc3)c2=O)sc2c1CCCC2 ZINC000101346807 557279773 /nfs/dbraw/zinc/27/97/73/557279773.db2.gz XNWAUALFTHAELY-ATVHPVEESA-N -1 0 427.501 4.661 50 10 IJCARM CCOc1ccc2[nH]c(=NC=C3C(=O)[N-]C(=O)N(c4cccc(Cl)c4)C3=O)sc2c1 ZINC000103250479 557430296 /nfs/dbraw/zinc/43/02/96/557430296.db2.gz QFXBAYYIAXJKHF-GXDHUFHOSA-N -1 0 442.884 4.768 50 10 IJCARM O=C([O-])c1ccc(N2C(=O)/C(=C/c3ccc4cccc(Cl)c4n3)SC2=S)cc1 ZINC000051330876 557507754 /nfs/dbraw/zinc/50/77/54/557507754.db2.gz SCMPNZJVEACMGK-YBEGLDIGSA-N -1 0 426.906 4.992 50 10 IJCARM COc1cc([N+](=O)[O-])ccc1-c1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)o1 ZINC000000843321 557810101 /nfs/dbraw/zinc/81/01/01/557810101.db2.gz KJTKSYVQLRZGKR-LDADJPATSA-N -1 0 447.403 4.679 50 10 IJCARM N=C1/C(=C\c2ccc(-c3ccc(C(=O)[O-])cc3)o2)C(=O)N=C2SC(C3CCCCC3)=NN21 ZINC000032109442 568781469 /nfs/dbraw/zinc/78/14/69/568781469.db2.gz NZHSJHNXFBAAHT-HGPWHKJCSA-N -1 0 448.504 4.844 50 10 IJCARM Cc1[n-]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1N=Nc1nccs1 ZINC000252617903 568902686 /nfs/dbraw/zinc/90/26/86/568902686.db2.gz LAYLXUUPOSAOCY-ZDUSSCGKSA-N -1 0 447.343 4.904 50 10 IJCARM CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)[C@@H]3CCCC[C@H]3C(=O)[O-])c2C(=O)OC)C1 ZINC000239121250 568910635 /nfs/dbraw/zinc/91/06/35/568910635.db2.gz JOFPCFCXVBWLKW-RBSFLKMASA-N -1 0 435.586 4.905 50 10 IJCARM O=C1[N-]C(=S)N(c2ccccc2F)C(=O)/C1=C/c1c2ccccc2cc2ccccc12 ZINC000002277064 569217932 /nfs/dbraw/zinc/21/79/32/569217932.db2.gz IYUPJUXEKCDMAA-XSFVSMFZSA-N -1 0 426.472 4.963 50 10 IJCARM CC[C@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(OCc3ccc(Cl)cc3)cc2)SC1=S ZINC000002381914 569292696 /nfs/dbraw/zinc/29/26/96/569292696.db2.gz FCZRPILUJKPSST-LVSMMTLPSA-N -1 0 447.965 4.983 50 10 IJCARM O=C([O-])CCN1C(=O)/C(=C/c2ccccc2OCc2ccccc2Cl)SC1=S ZINC000002700499 569417274 /nfs/dbraw/zinc/41/72/74/569417274.db2.gz XNXVUOIUCNEZEX-BOPFTXTBSA-N -1 0 433.938 4.595 50 10 IJCARM CCC(CC)C1=NN2C(=NC(=O)/C(=C\c3ccc(-c4cccc(C(=O)[O-])c4)o3)C2=N)S1 ZINC000031983005 569458660 /nfs/dbraw/zinc/45/86/60/569458660.db2.gz MRZBMZKIHDULCV-FWPSJRISSA-N -1 0 436.493 4.700 50 10 IJCARM CCC[C@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(-c3ccc(C)cc3[N+](=O)[O-])o2)SC1=S ZINC000010232858 569579345 /nfs/dbraw/zinc/57/93/45/569579345.db2.gz DSEMKYVYSDKRMA-AYCSXLNKSA-N -1 0 446.506 4.618 50 10 IJCARM CCc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4ccc(F)cc4)c3C)C(=O)[N-]C2=S)cc1 ZINC000000654641 132228496 /nfs/dbraw/zinc/22/84/96/132228496.db2.gz YHCIYZSIMIQKNP-HYARGMPZSA-N -1 0 447.535 4.627 50 10 IJCARM CC[C@H](C)Oc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc1OC ZINC000001153449 132237660 /nfs/dbraw/zinc/23/76/60/132237660.db2.gz MXKFVVAUJDGKLK-FBJMNJBLSA-N -1 0 442.899 4.501 50 10 IJCARM Cc1cc(C=C2C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)c(C)n1-c1ccc(C)cc1 ZINC000001279636 132241249 /nfs/dbraw/zinc/24/12/49/132241249.db2.gz ZNUFTNXUSKXDOA-UYRXBGFRSA-N -1 0 433.508 4.784 50 10 IJCARM Cc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)c(C)n1-c1cc(C)cc(C)c1 ZINC000013569812 132350630 /nfs/dbraw/zinc/35/06/30/132350630.db2.gz UYTQSECKYBBFOO-LPYMAVHISA-N -1 0 431.467 4.516 50 10 IJCARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(Cc4ccccc4)c4ccccc34)C2=O)cc1 ZINC000009327504 536184151 /nfs/dbraw/zinc/18/41/51/536184151.db2.gz MEFIPIBPCGUAKQ-JLPGSUDCSA-N -1 0 449.510 4.918 50 10 IJCARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccccc3OCc3ccc(F)cc3)C2=O)cc1 ZINC000001160944 536184436 /nfs/dbraw/zinc/18/44/36/536184436.db2.gz OILVBQIHJVFTEW-PXLXIMEGSA-N -1 0 444.462 4.634 50 10 IJCARM CCOc1cc(/C=C2/SC(=S)N(c3cccc(Cl)c3)C2=O)ccc1OCC(=O)[O-] ZINC000002121686 555745296 /nfs/dbraw/zinc/74/52/96/555745296.db2.gz JPKLQHJBICCPQZ-RQZCQDPDSA-N -1 0 449.937 4.608 50 10 IJCARM CC(C)c1ccc(S(=O)(=O)Nc2cc(SCC(=O)[O-])c(O)c3ccccc23)cc1 ZINC000002184375 555755021 /nfs/dbraw/zinc/75/50/21/555755021.db2.gz RTQIUNNFOWTICU-UHFFFAOYSA-N -1 0 431.535 4.646 50 10 IJCARM O=C1/C(=C\c2cc(Cl)c([O-])c(Cl)c2)SC(=S)N1c1ccc2c(c1)OCO2 ZINC000009232867 556261998 /nfs/dbraw/zinc/26/19/98/556261998.db2.gz JLOCANMWSTWVNX-LHHJGKSTSA-N -1 0 426.302 4.834 50 10 IJCARM O=C([O-])CCN1C(=O)/C(=C\c2ccc(OCc3ccc(Cl)cc3)cc2)SC1=S ZINC000013092539 556456335 /nfs/dbraw/zinc/45/63/35/556456335.db2.gz IHTPFJBSJOWBMX-GZTJUZNOSA-N -1 0 433.938 4.595 50 10 IJCARM COc1ccc(-c2ccc(/C=C3/SC(=S)N([C@@H](CC(C)C)C(=O)[O-])C3=O)o2)cc1 ZINC000016694903 556628219 /nfs/dbraw/zinc/62/82/19/556628219.db2.gz GCVBYAIBQZPMIN-GYKGCMEESA-N -1 0 431.535 4.656 50 10 IJCARM O=C([O-])CNC(=O)c1cc2c3c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(F)cc1)N3C[C@H]1CC=C[C@@H]21 ZINC000101135063 557261835 /nfs/dbraw/zinc/26/18/35/557261835.db2.gz CHCMADLQVTZXLM-JFKASPSRSA-N -1 0 444.506 4.534 50 10 IJCARM COc1cc(/C=C2/C(=O)[N-]N(c3ccc(C)cc3)C2=O)ccc1OCc1ccc(Cl)cc1 ZINC000027546704 557264687 /nfs/dbraw/zinc/26/46/87/557264687.db2.gz CWVWTVDMWSJLBY-BKUYFWCQSA-N -1 0 448.906 4.697 50 10 IJCARM Cn1cc(C=C2C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)c2ccccc21 ZINC000033417557 557340228 /nfs/dbraw/zinc/34/02/28/557340228.db2.gz CPFFNSRJEYNUOX-YBEGLDIGSA-N -1 0 440.322 4.612 50 10 IJCARM O=C1[N-]N(c2cccc(Cl)c2)C(=O)/C1=C/c1cn(Cc2ccc(F)cc2)c2ccccc12 ZINC000001071395 568655104 /nfs/dbraw/zinc/65/51/04/568655104.db2.gz UEKZKCGDCOGBDR-WSDLNYQXSA-N -1 0 445.881 4.944 50 10 IJCARM CC(C)n1[nH]c(=O)c2c1nc1c3ccc(O)c([O-])c3oc1c2C1=Cc2ccccc2OC1 ZINC000085877630 568838335 /nfs/dbraw/zinc/83/83/35/568838335.db2.gz CFVBSFRYGKCVMC-UHFFFAOYSA-N -1 0 429.432 4.549 50 10 biogenic IJCARM O=S(=O)([N-]c1nc(-c2ccc(F)cc2)cs1)c1ccc(F)cc1Br ZINC000170643612 569186466 /nfs/dbraw/zinc/18/64/66/569186466.db2.gz HDARJIPAOVDMEJ-UHFFFAOYSA-N -1 0 431.283 4.652 50 10 IJCARM CCCCCCc1c(C)c2ccc([O-])c(C[NH2+][C@H](Cc3ccccc3)C(=O)[O-])c2oc1=O ZINC000002140306 569186566 /nfs/dbraw/zinc/18/65/66/569186566.db2.gz TVDWNRALLFXSKS-JOCHJYFZSA-N -1 0 437.536 4.715 50 10 biogenic IJCARM Cc1cccc(OCCOc2ccc(Cl)cc2/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)c1 ZINC000002305633 569271665 /nfs/dbraw/zinc/27/16/65/569271665.db2.gz KJMBFJVCQHVKIW-JWGURIENSA-N -1 0 448.906 4.568 50 10 IJCARM COc1cc(-c2c3oc4c(ccc(O)c4[O-])c3nc3c2c(=O)[nH]n3C2CCCC2)ccc1O ZINC000095477286 569373252 /nfs/dbraw/zinc/37/32/52/569373252.db2.gz VCWFAEBXDJDKRL-UHFFFAOYSA-N -1 0 447.447 4.944 50 10 IJCARM Cc1ccc(Cn2cc(/C=C3/C(=O)[N-]C(=O)N(c4ccc(C)cc4)C3=O)c3ccccc32)cc1 ZINC000002218427 132249014 /nfs/dbraw/zinc/24/90/14/132249014.db2.gz RREWDCOLVYVIBW-IWIPYMOSSA-N -1 0 449.510 4.973 50 10 IJCARM CCCN(CCC)c1ccc(C=C(Cl)c2nc3cc(C(=O)[O-])ccc3c(=O)[nH]2)cc1 ZINC000012521794 521650326 /nfs/dbraw/zinc/65/03/26/521650326.db2.gz LJNNFJZLFKTAMN-UYRXBGFRSA-N -1 0 425.916 4.985 50 10 IJCARM CCc1ccc(-c2ccc(/C=C3\SC(=S)N([C@@H](CCSC)C(=O)[O-])C3=O)o2)cc1 ZINC000012414296 523855713 /nfs/dbraw/zinc/85/57/13/523855713.db2.gz BLNIMHKBWJNKAW-JIHKLPAASA-N -1 0 447.603 4.917 50 10 IJCARM CCc1ccccc1-n1c(C)cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(C)c3)C2=O)c1C ZINC000000977423 535916303 /nfs/dbraw/zinc/91/63/03/535916303.db2.gz WDMBHTSJBNXSMJ-PXLXIMEGSA-N -1 0 427.504 4.631 50 10 IJCARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(C)n(-c4c(C)cccc4C)c3C)C2=O)cc1 ZINC000009428359 536183801 /nfs/dbraw/zinc/18/38/01/536183801.db2.gz NQICBTGYFICFKT-HAHDFKILSA-N -1 0 441.531 4.940 50 10 IJCARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(C)n(-c4ccccc4C)c3C)C2=O)cc1 ZINC000009075853 536184169 /nfs/dbraw/zinc/18/41/69/536184169.db2.gz WXTZYOSFCQGDPH-JCMHNJIXSA-N -1 0 427.504 4.631 50 10 IJCARM COc1ccc(N2C(=O)C(=Cc3ccc(-c4ccccc4[N+](=O)[O-])o3)C(=O)[N-]C2=S)cc1 ZINC000002302247 536657242 /nfs/dbraw/zinc/65/72/42/536657242.db2.gz LMADXHKGRZXCOQ-SFQUDFHCSA-N -1 0 449.444 4.535 50 10 IJCARM O=C([O-])[C@@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccc(Cl)cc2Cl)SC1=S ZINC000001800614 555716986 /nfs/dbraw/zinc/71/69/86/555716986.db2.gz RBOAQQXBDLTPHZ-AVIKPIRVSA-N -1 0 438.357 4.891 50 10 IJCARM C/C(=C1/SC(=S)N(c2cccc(C(=O)[O-])c2)C1=O)c1cccc(Br)c1 ZINC000002700343 555800491 /nfs/dbraw/zinc/80/04/91/555800491.db2.gz LVRDGPKVTWCQLS-GDNBJRDFSA-N -1 0 434.336 4.943 50 10 IJCARM CC1=NN(c2ccc(C(=O)[O-])cc2)C(=O)/C1=C\c1ccc(-c2cc(C)c(C)cc2[N+](=O)[O-])o1 ZINC000008780879 556214652 /nfs/dbraw/zinc/21/46/52/556214652.db2.gz HEKJYZZSCQBJGB-UNOMPAQXSA-N -1 0 445.431 4.976 50 10 in-vitro IJCARM O=C([O-])c1ccc(Cl)c(-c2ccc(/C=C3/NC(=O)N(Cc4ccc(F)cc4)C3=O)o2)c1 ZINC000008816296 556217401 /nfs/dbraw/zinc/21/74/01/556217401.db2.gz XPKNKANDRAFQRK-VCHYOVAHSA-N -1 0 440.814 4.530 50 10 IJCARM C[C@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)SC1=S ZINC000011847469 556367574 /nfs/dbraw/zinc/36/75/74/556367574.db2.gz RMPBELBATFIZNT-WPIAHNSYSA-N -1 0 428.318 4.928 50 10 IJCARM CC[C@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(OCc3ccc(Cl)cc3)cc2)SC1=S ZINC000032694371 556546697 /nfs/dbraw/zinc/54/66/97/556546697.db2.gz FCZRPILUJKPSST-AUUUKSDWSA-N -1 0 447.965 4.983 50 10 IJCARM O=C1/C(=C\c2cc([N+](=O)[O-])ccc2[O-])SC(=S)N1c1cccc(C(F)(F)F)c1 ZINC000016675594 556622366 /nfs/dbraw/zinc/62/23/66/556622366.db2.gz DAALFCGATIHRRK-VGOFMYFVSA-N -1 0 426.397 4.725 50 10 IJCARM COc1cc(/C=C2/C(=O)N(c3ccc(C(=O)[O-])cc3)N=C2C)ccc1OCc1ccccc1 ZINC000100725783 556658157 /nfs/dbraw/zinc/65/81/57/556658157.db2.gz DQZSXJASCIRQHC-HYARGMPZSA-N -1 0 442.471 4.779 50 10 IJCARM CCCOc1c(/C=C2/C(=O)N(c3ccc(C(=O)[O-])cc3)N=C2C)cc(Cl)cc1OC ZINC000013914350 556662025 /nfs/dbraw/zinc/66/20/25/556662025.db2.gz ABGNAGCPYPQKIX-WOJGMQOQSA-N -1 0 428.872 4.642 50 10 IJCARM COc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc(Cl)c1OCc1ccccc1C ZINC000033332249 557117615 /nfs/dbraw/zinc/11/76/15/557117615.db2.gz MARBATGQZTXFPV-NDENLUEZSA-N -1 0 448.906 4.697 50 10 IJCARM O=C([O-])C[C@H](c1ccccc1)N1C(=O)/C(=C/c2ccc(Br)cc2)SC1=S ZINC000011565598 557201536 /nfs/dbraw/zinc/20/15/36/557201536.db2.gz UAABNFJMJNTVBL-CCAPLTMGSA-N -1 0 448.363 4.866 50 10 IJCARM CC(=O)N(C)c1ccc(N=Nc2c(C)[n-]n(-c3nc(-c4ccccc4)cs3)c2=O)cc1 ZINC000100524743 557263258 /nfs/dbraw/zinc/26/32/58/557263258.db2.gz RCGVWGQVJPIYAA-NZXNHFJFSA-N -1 0 432.509 4.668 50 10 IJCARM COc1ccc(-c2ccc(CCC(=O)[O-])n2CC(=O)Nc2cccc(C(F)(F)F)c2)cc1 ZINC000008612595 562959240 /nfs/dbraw/zinc/95/92/40/562959240.db2.gz DUOWJCRSDXSLCJ-UHFFFAOYSA-N -1 0 446.425 4.838 50 10 IJCARM Cc1cc(C)c(S(=O)(=O)Nc2cc(SCCC(=O)[O-])c(O)c3ccccc23)cc1C ZINC000008870728 562965451 /nfs/dbraw/zinc/96/54/51/562965451.db2.gz KXENAUPGZZIEGO-UHFFFAOYSA-N -1 0 445.562 4.838 50 10 IJCARM O=C([O-])c1cccc(NC(=O)CCCN2C(=O)S/C(=C/c3ccccc3)C2=S)c1 ZINC000001050336 568654612 /nfs/dbraw/zinc/65/46/12/568654612.db2.gz YFAPFDRRUXKZBJ-SFQUDFHCSA-N -1 0 426.519 4.641 50 10 IJCARM O=C1[N-]C(=O)N(Cc2ccco2)C(=O)C1=Cc1cn(Cc2ccccc2)c2ccccc12 ZINC000001186957 568736393 /nfs/dbraw/zinc/73/63/93/568736393.db2.gz ACURLDLHVVVWOQ-FYJGNVAPSA-N -1 0 425.444 4.785 50 10 IJCARM CC(C)n1[nH]c(=O)c2c1nc1c3ccc(O)c([O-])c3oc1c2-c1ccc2ncccc2c1 ZINC000085877885 568838747 /nfs/dbraw/zinc/83/87/47/568838747.db2.gz IWLIZCVCHGSAKC-UHFFFAOYSA-N -1 0 426.432 4.831 50 10 biogenic IJCARM CCN(CC)c1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)c(OC)c1 ZINC000096572568 569401443 /nfs/dbraw/zinc/40/14/43/569401443.db2.gz RIKZNSVYMMYTKW-PDGQHHTCSA-N -1 0 427.888 4.702 50 10 IJCARM CCCCOc1ccc(/C=C2\SC(=S)N(CCCCCC(=O)[O-])C2=O)cc1OC ZINC000004136153 569460325 /nfs/dbraw/zinc/46/03/25/569460325.db2.gz LYFJKUHGLMYPDL-JXAWBTAJSA-N -1 0 437.583 4.720 50 10 IJCARM O=C([O-])[C@@H](Cc1ccccc1)N1C(=O)/C(=C\c2ccc(-c3ccccc3)o2)SC1=S ZINC000008823916 569477134 /nfs/dbraw/zinc/47/71/34/569477134.db2.gz ZHUOVFXBENXOMC-SQVRNEIYSA-N -1 0 435.526 4.844 50 10 IJCARM O=C1[N-]C(=O)N(c2cccc(C(F)(F)F)c2)C(=O)/C1=C/c1ccc(Cl)cc1Cl ZINC000009339744 132230382 /nfs/dbraw/zinc/23/03/82/132230382.db2.gz UOLLCFAPZDSDLM-AWNIVKPZSA-N -1 0 429.181 4.679 50 10 IJCARM O=C1[N-]C(=O)N(c2ccc(F)cc2)C(=O)C1=Cc1cccn1Cc1cccc2ccccc21 ZINC000002259988 132250437 /nfs/dbraw/zinc/25/04/37/132250437.db2.gz QXHAMRPETIELEC-HZHRSRAPSA-N -1 0 439.446 4.700 50 10 IJCARM CC(C)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4ccccc4[N+](=O)[O-])o3)C2=O)cc1 ZINC000009311345 132313336 /nfs/dbraw/zinc/31/33/36/132313336.db2.gz OXSCLINYQUQDIN-UYRXBGFRSA-N -1 0 445.431 4.645 50 10 IJCARM Cc1cc(/C=C2/C(=O)[N-]C(=S)N(c3cccc(Cl)c3)C2=O)c(C)n1C1CCCC1 ZINC000009311497 132313401 /nfs/dbraw/zinc/31/34/01/132313401.db2.gz SKSLANBCEQHXQR-ODLFYWEKSA-N -1 0 427.957 4.705 50 10 IJCARM Cc1ccc(N2C(=O)/C(=C\c3ccc(OCc4ccc(F)cc4)cc3)C(=O)[N-]C2=S)cc1 ZINC000009934519 132332044 /nfs/dbraw/zinc/33/20/44/132332044.db2.gz GZJZLUIRNBLDTH-HMAPJEAMSA-N -1 0 446.503 4.544 50 10 IJCARM O=C([O-])CCCCN1C(=O)/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)s2)SC1=S ZINC000012756677 527581261 /nfs/dbraw/zinc/58/12/61/527581261.db2.gz DNSTZHBUMFXLKH-LFIBNONCSA-N -1 0 448.547 4.779 50 10 IJCARM COc1ccc(N2C(=O)C(=Cc3cc(C)n(-c4ccc(F)cc4)c3C)C(=O)[N-]C2=S)cc1 ZINC000002265718 536657485 /nfs/dbraw/zinc/65/74/85/536657485.db2.gz DQZITQQMSDWPCX-BKUYFWCQSA-N -1 0 449.507 4.913 50 10 IJCARM CCc1ccccc1N1C(=O)/C(=C/c2cccn2-c2ccc(Cl)cc2)C(=O)[N-]C1=S ZINC000000693970 555542385 /nfs/dbraw/zinc/54/23/85/555542385.db2.gz BYBFKPJAYUOCID-XMHGGMMESA-N -1 0 435.936 4.524 50 10 IJCARM O=C1[N-]C(=O)N(c2ccc(F)cc2)C(=O)/C1=C/c1ccc(Sc2ccc(Cl)cc2)o1 ZINC000001176629 555669986 /nfs/dbraw/zinc/66/99/86/555669986.db2.gz LSNWHTDMYCBWSC-GZTJUZNOSA-N -1 0 442.855 4.890 50 10 IJCARM O=C([O-])CCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccccc2)SC1=S ZINC000001452592 555700019 /nfs/dbraw/zinc/70/00/19/555700019.db2.gz RIPDHZYJCDNKQN-RGEXLXHISA-N -1 0 449.557 4.605 50 10 IJCARM O=C([O-])[C@@H](Cc1ccccc1)N1C(=O)/C(=C/c2c(Cl)cccc2Cl)SC1=S ZINC000008765665 556212307 /nfs/dbraw/zinc/21/23/07/556212307.db2.gz ZUUHKQXYGKTAMQ-CCAPLTMGSA-N -1 0 438.357 4.891 50 10 IJCARM O=C([O-])COc1ccc(/C=C2/SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc1 ZINC000009296584 556275476 /nfs/dbraw/zinc/27/54/76/556275476.db2.gz XJFRAEDSGSGUPC-OVCLIPMQSA-N -1 0 439.436 4.575 50 10 IJCARM Cc1cc2oc(=O)c(C)c(C)c2c([O-])c1C1=NN[C@@H](c2ccc(Br)cc2)C1 ZINC000013720934 556289933 /nfs/dbraw/zinc/28/99/33/556289933.db2.gz SLGFAQBQDKCRGY-OAHLLOKOSA-N -1 0 427.298 4.625 50 10 IJCARM O=C([O-])CCCN1C(=O)/C(=C\c2ccc(OCc3ccc(Cl)cc3)cc2)SC1=S ZINC000013092541 556456328 /nfs/dbraw/zinc/45/63/28/556456328.db2.gz VXJIMNKBGXBACU-LDADJPATSA-N -1 0 447.965 4.985 50 10 IJCARM CCOc1cc(/C=C2\C(=O)N(c3ccc4ccccc4c3)N=C2C)ccc1OCC(=O)[O-] ZINC000015016329 556485526 /nfs/dbraw/zinc/48/55/26/556485526.db2.gz QBTQEHFHCSBNMB-MTJSOVHGSA-N -1 0 430.460 4.508 50 10 IJCARM O=C1[N-]C(=O)N(Cc2ccco2)C(=O)C1=Cc1cccn1Cc1c(Cl)cccc1Cl ZINC000013552643 556515551 /nfs/dbraw/zinc/51/55/51/556515551.db2.gz ZKSOPMZQCYNJIB-XNTDXEJSSA-N -1 0 444.274 4.939 50 10 IJCARM O=C([O-])CCN1C(=O)/C(=C\c2ccccc2OCc2ccc(Cl)cc2)SC1=S ZINC000032694333 556546592 /nfs/dbraw/zinc/54/65/92/556546592.db2.gz NBOSYINUPJUXCU-GZTJUZNOSA-N -1 0 433.938 4.595 50 10 IJCARM CCc1cccc2c(/C=C3/C(=O)[N-]C(=S)N(c4ccc(Cl)c(Cl)c4)C3=O)c[nH]c21 ZINC000016264995 556595435 /nfs/dbraw/zinc/59/54/35/556595435.db2.gz VYRAUPRDDVXJJV-NVNXTCNLSA-N -1 0 444.343 4.868 50 10 IJCARM COc1cc([N+](=O)[O-])ccc1-c1ccc(C=C2C(=O)[N-]C(=S)N(c3ccccc3)C2=O)o1 ZINC000017196777 556672938 /nfs/dbraw/zinc/67/29/38/556672938.db2.gz GOQBXZRZDJIQSE-SFQUDFHCSA-N -1 0 449.444 4.535 50 10 IJCARM O=C([O-])CN1C(=O)C(=CC2=CC(=NNc3cccc(Cl)c3)C=CC2=O)SC1=S ZINC000019805263 556917913 /nfs/dbraw/zinc/91/79/13/556917913.db2.gz CXEUNFKZHKCNIJ-FKTJNPQFSA-N -1 0 433.898 4.747 50 10 IJCARM Cc1cc(C=C2C(=O)[N-]C(=S)N(c3ccc(C)c(C)c3)C2=O)c(C)n1-c1cccnc1 ZINC000033332640 557117636 /nfs/dbraw/zinc/11/76/36/557117636.db2.gz RHIRJISTFRLDJB-MTJSOVHGSA-N -1 0 430.533 4.778 50 10 IJCARM CCCCOc1ccc(/C=C2\C(=O)[N-]N(c3ccc(Cl)c(Cl)c3)C2=O)cc1OC ZINC000013590640 557356672 /nfs/dbraw/zinc/35/66/72/557356672.db2.gz FLXLUQZBQCTJCE-XNTDXEJSSA-N -1 0 435.307 4.642 50 10 IJCARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4ccc(F)c(Cl)c4)o3)C2=O)cc1 ZINC000016212619 568873150 /nfs/dbraw/zinc/87/31/50/568873150.db2.gz VFVZJDWYMCUYAE-ATVHPVEESA-N -1 0 438.842 4.968 50 10 IJCARM O=C1[N-]C(=O)N(Cc2ccc(F)cc2)C(=O)C1=Cc1ccc(OCc2ccccc2)cc1 ZINC000017027901 569171189 /nfs/dbraw/zinc/17/11/89/569171189.db2.gz GXBPWSJCWMGQNR-HMAPJEAMSA-N -1 0 430.435 4.907 50 10 IJCARM O=C([O-])CCCN1C(=O)/C(=C/c2ccccc2OCc2ccccc2Cl)SC1=S ZINC000002700745 569417317 /nfs/dbraw/zinc/41/73/17/569417317.db2.gz YLCIGTAXKMTGLZ-PDGQHHTCSA-N -1 0 447.965 4.985 50 10 IJCARM CN1C(=O)[N-]C(=O)/C(=C\c2cc(-c3ccccc3)n(-c3ccccc3)c2-c2ccccc2)C1=O ZINC000009010251 569496423 /nfs/dbraw/zinc/49/64/23/569496423.db2.gz RIHXDGFQTGFDHI-HAVVHWLPSA-N -1 0 447.494 4.903 50 10 IJCARM C[C@@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(-c3ccc(Cl)cc3Cl)o2)SC1=S ZINC000009130374 569505956 /nfs/dbraw/zinc/50/59/56/569505956.db2.gz PBAIYIFXBGHYHV-QZNXTOQNSA-N -1 0 428.318 4.928 50 10 IJCARM O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C\c1ccc(-c2ccccc2Cl)o1 ZINC000009065592 132226564 /nfs/dbraw/zinc/22/65/64/132226564.db2.gz CNAAFGVJKQFDFG-WJDWOHSUSA-N -1 0 427.243 4.920 50 10 IJCARM CC[C@@H](C)Oc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C)c(C)c3)C2=O)cc1Cl ZINC000001163978 132237993 /nfs/dbraw/zinc/23/79/93/132237993.db2.gz OZEYBNDGKWKXOM-CLXYIWAZSA-N -1 0 442.968 4.965 50 10 IJCARM O=C1[N-]C(=S)N(c2ccccc2F)C(=O)/C1=C\c1c2ccccc2cc2ccccc12 ZINC000009171766 132307520 /nfs/dbraw/zinc/30/75/20/132307520.db2.gz IYUPJUXEKCDMAA-ZHZULCJRSA-N -1 0 426.472 4.963 50 10 IJCARM Cc1cccc(COc2ccc(/C=C3/C(=O)[N-]C(=S)N(c4ccc(F)cc4)C3=O)cc2)c1 ZINC000009259412 132311482 /nfs/dbraw/zinc/31/14/82/132311482.db2.gz HEPUBUPKYBNKQB-HMAPJEAMSA-N -1 0 446.503 4.544 50 10 IJCARM Cc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccccc3C)C2=O)c(C)n1-c1ccc(Cl)cc1 ZINC000009453216 132318117 /nfs/dbraw/zinc/31/81/17/132318117.db2.gz RIWZFVRFJLHDAH-MOSHPQCFSA-N -1 0 449.963 4.887 50 10 IJCARM CCc1ccc(-c2ccc(/C=C3\SC(=S)N([C@H](CCSC)C(=O)[O-])C3=O)o2)cc1 ZINC000012414297 523856012 /nfs/dbraw/zinc/85/60/12/523856012.db2.gz BLNIMHKBWJNKAW-UWCCDQBKSA-N -1 0 447.603 4.917 50 10 IJCARM O=C1[N-]C(=S)N(c2ccc(F)cc2)C(=O)C1=Cc1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000001139984 526946725 /nfs/dbraw/zinc/94/67/25/526946725.db2.gz KKGYKUNXNSOSKX-WJDWOHSUSA-N -1 0 437.408 4.666 50 10 IJCARM COc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)cc(Cl)c1OCc1ccccc1C ZINC000000640840 555518451 /nfs/dbraw/zinc/51/84/51/555518451.db2.gz MARBATGQZTXFPV-UDWIEESQSA-N -1 0 448.906 4.697 50 10 IJCARM O=C1[N-]N(c2ccccc2)C(=O)/C1=C/c1ccc(OCCCOc2ccc(Cl)cc2)cc1 ZINC000002180387 555753416 /nfs/dbraw/zinc/75/34/16/555753416.db2.gz HNPZQFCFIASCLI-HAVVHWLPSA-N -1 0 448.906 4.649 50 10 IJCARM O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc(OCc2ccccc2)cc1 ZINC000009310952 556279270 /nfs/dbraw/zinc/27/92/70/556279270.db2.gz FMZRYRXREQLOJY-KGENOOAVSA-N -1 0 432.863 4.585 50 10 IJCARM COc1ccc(Br)cc1/C=C1\C(=O)N(c2ccc(Cl)c(C(=O)[O-])c2)N=C1C ZINC000013602613 556532950 /nfs/dbraw/zinc/53/29/50/556532950.db2.gz FYISOKAIHAJGAQ-ZSOIEALJSA-N -1 0 449.688 4.615 50 10 IJCARM CC[C@@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(OCc3ccc(Cl)cc3)cc2)SC1=S ZINC000032694370 556546647 /nfs/dbraw/zinc/54/66/47/556546647.db2.gz FCZRPILUJKPSST-SZLZGVTBSA-N -1 0 447.965 4.983 50 10 IJCARM CCc1ccc(Oc2c(=O)c3ccc([O-])c(CN4CCOCC4)c3oc2C(F)(F)F)cc1 ZINC000019793031 556915650 /nfs/dbraw/zinc/91/56/50/556915650.db2.gz DSHZUULMCHPHBG-UHFFFAOYSA-N -1 0 449.425 4.704 50 10 IJCARM O=C1[N-]C(=O)N(c2ccc(OCc3ccccc3Cl)cc2)C(=O)/C1=C/c1cccs1 ZINC000001150521 557119409 /nfs/dbraw/zinc/11/94/09/557119409.db2.gz YEQFGKSTECFBRK-LDADJPATSA-N -1 0 438.892 4.647 50 10 IJCARM Cc1[n-]n(-c2cccc(Cl)c2)c(=O)c1C=Nc1cccc2c1C(=O)c1ccccc1C2=O ZINC000100535717 557263940 /nfs/dbraw/zinc/26/39/40/557263940.db2.gz KEYZWJXCYQYBCG-MOSHPQCFSA-N -1 0 441.874 4.834 50 10 IJCARM Cc1[n-]n(-c2cccc(Cl)c2)c(=O)c1C=Nc1cccc2c1C(=O)c1ccccc1C2=O ZINC000103872530 557442076 /nfs/dbraw/zinc/44/20/76/557442076.db2.gz KEYZWJXCYQYBCG-DEDYPNTBSA-N -1 0 441.874 4.834 50 10 IJCARM O=C1[N-]C(=O)C(=C/C=C/C=C2N(c3ccccc3)c3ccccc3N2c2ccccc2)C(=O)N1 ZINC000685944751 557839253 /nfs/dbraw/zinc/83/92/53/557839253.db2.gz UZXZOXZJUMOXKB-JXMROGBWSA-N -1 0 448.482 4.666 50 10 IJCARM Cc1ccc(N2[N-]C(=O)/C(=C/c3ccc(-c4cc([N+](=O)[O-])ccc4Cl)o3)C2=O)cc1C ZINC000032109815 568781497 /nfs/dbraw/zinc/78/14/97/568781497.db2.gz XETVCRMIEMVFSH-WQRHYEAKSA-N -1 0 437.839 4.586 50 10 IJCARM O=C([O-])CNC(=O)c1cc2c3c(c1)[C@H]1C=CC[C@@H]1CN3[C@@H](c1ccc(F)cc1)[C@H]1CC=C[C@@H]21 ZINC000239284871 568910911 /nfs/dbraw/zinc/91/09/11/568910911.db2.gz CHCMADLQVTZXLM-OEDYICQPSA-N -1 0 444.506 4.534 50 10 IJCARM Cc1cc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)c(C)n1-c1ccc(C(C)(C)C)cc1 ZINC000027572674 569273664 /nfs/dbraw/zinc/27/36/64/569273664.db2.gz KVYICKHCBSDCCC-WOJGMQOQSA-N -1 0 428.579 4.677 50 10 IJCARM O=c1c2ccc([O-])c(CN3CCOCC3)c2oc(C(F)(F)F)c1-c1cccc(Cl)c1 ZINC000019791527 569329263 /nfs/dbraw/zinc/32/92/63/569329263.db2.gz JDQYZRFDYBKWQN-UHFFFAOYSA-N -1 0 439.817 4.670 50 10 biogenic IJCARM CCOC(=O)N1CCc2c(sc3c2C(=O)N[C@@H](c2cc(Cl)cc(Cl)c2[O-])N3)C1 ZINC000008921664 569486892 /nfs/dbraw/zinc/48/68/92/569486892.db2.gz PLZNOSVHGSBBRB-OAHLLOKOSA-N -1 0 442.324 4.704 50 10 IJCARM