smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])Cn1cc(/C=N/c2ccc(N3CCOCC3)cc2)c2ccccc21 ZINC000408931320 263507598 /nfs/dbraw/zinc/50/75/98/263507598.db2.gz JXQFQURYNXCYRU-LPYMAVHISA-N -1 0 363.417 3.313 40 30 FGEBRM CC/N=C1\S/C(=C\c2cccn2-c2ccc(C(=O)[O-])cc2)C(=O)N1CC ZINC000408939549 263508640 /nfs/dbraw/zinc/50/86/40/263508640.db2.gz SWXVCFHJSFIBAP-ZZCYQEOYSA-N -1 0 369.446 3.488 40 30 FGEBRM Cc1ccc(-n2nc(C(=O)[O-])c(/C=C/c3cccs3)c(C#N)c2=O)cc1 ZINC000409196953 263539648 /nfs/dbraw/zinc/53/96/48/263539648.db2.gz TULRXIJFYUTXHE-CMDGGOBGSA-N -1 0 363.398 3.343 40 30 FGEBRM N#Cc1ccccc1-c1ccc(/C=C2\SC(=S)N(CC(=O)[O-])C2=O)o1 ZINC000409335090 263549167 /nfs/dbraw/zinc/54/91/67/263549167.db2.gz XMPJTWHLXBQBTO-AUWJEWJLSA-N -1 0 370.411 3.104 40 30 FGEBRM C#CCOc1c(Cl)cc(C=Nn2c(CC)n[n-]c2=S)cc1OCC ZINC000005903476 493945426 /nfs/dbraw/zinc/94/54/26/493945426.db2.gz KQQFLLJHZJGFTE-VCHYOVAHSA-N -1 0 364.858 3.449 40 30 FGEBRM CS[C@@H]1C(C(=O)c2cccc(C)c2)C(=CC(=O)[O-])C(=O)N1CC(C)C ZINC000062716451 494021474 /nfs/dbraw/zinc/02/14/74/494021474.db2.gz UGHLQIVCIVKVGI-LJQANCHMSA-N -1 0 361.463 3.136 40 30 FGEBRM CC/N=C1\S/C(=C\c2ccc(OCC(=O)[O-])c(Cl)c2)C(=O)N1CC ZINC000096476014 495012441 /nfs/dbraw/zinc/01/24/41/495012441.db2.gz PJGXZYYGGPIJRB-XBLVXMFCSA-N -1 0 368.842 3.116 40 30 FGEBRM CCc1ccc(NC=C2C(=O)[N-]C(=S)N(c3ccc(C)cc3)C2=O)cc1 ZINC000408758879 499594920 /nfs/dbraw/zinc/59/49/20/499594920.db2.gz TWZUXECBARIYJT-CTPANLQCSA-N -1 0 365.458 3.324 40 30 FGEBRM Cc1ccc(N2C(=O)C(=CNc3ccc(F)cc3F)C(=O)[N-]C2=S)cc1 ZINC000408756532 499594942 /nfs/dbraw/zinc/59/49/42/499594942.db2.gz SPWQAPMJUWODJJ-OGTYSZTOSA-N -1 0 373.384 3.040 40 30 FGEBRM COc1cc(/C=N/c2ccc(NC(C)=O)cc2)ccc1O[C@H](C)C(=O)[O-] ZINC000409014249 499595726 /nfs/dbraw/zinc/59/57/26/499595726.db2.gz WTJYEQGZBKLKJI-ZICWZVMQSA-N -1 0 356.378 3.256 40 30 FGEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)ccc1O ZINC000408895925 570695689 /nfs/dbraw/zinc/69/56/89/570695689.db2.gz GEKMXFWOAGMULE-SFQUDFHCSA-N -1 0 362.385 3.096 40 30 FGEBRM Cc1cc(C(=O)[O-])ccc1-c1ccc(C=NN2C(=O)CSC2=S)o1 ZINC000409338173 263549239 /nfs/dbraw/zinc/54/92/39/263549239.db2.gz FFXWMVCARQPHDP-REZTVBANSA-N -1 0 360.416 3.147 40 30 FGEBRM Cc1cccc(N2C(=O)[N-]C(=O)C(=CNc3ccccc3Cl)C2=O)c1 ZINC000408535882 499591927 /nfs/dbraw/zinc/59/19/27/499591927.db2.gz OWLCYMLQNTVXJF-CYBMUJFWSA-N -1 0 355.781 3.250 40 30 FGEBRM O=C1[N-]C(=S)N(c2ccccc2)C(=O)C1=CNc1ccc2ncccc2c1 ZINC000408739607 499594623 /nfs/dbraw/zinc/59/46/23/499594623.db2.gz CYDAOVRYFGZPCX-LTNVFZTJSA-N -1 0 374.425 3.001 40 30 FGEBRM CN(C)c1ccc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)o1 ZINC000408796984 499594721 /nfs/dbraw/zinc/59/47/21/499594721.db2.gz ZRZGFVPDXIEKDJ-YUYVXPFWSA-N -1 0 371.418 3.278 40 30 FGEBRM Cc1ccc(N2C(=O)C(=CNc3ccc(Cl)cc3)C(=O)[N-]C2=S)cc1 ZINC000408763597 499594926 /nfs/dbraw/zinc/59/49/26/499594926.db2.gz TXAKGXPRUKSNEX-VYXQJKENSA-N -1 0 371.849 3.415 40 30 FGEBRM COc1cccc(CN=Nc2cc(C)nc(-c3ccccc3[O-])n2)c1O ZINC000036653061 525776138 /nfs/dbraw/zinc/77/61/38/525776138.db2.gz NVWKNYCCCLJTGO-JAIQZWGSSA-N -1 0 350.378 3.318 40 30 FGEBRM CS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2ccc(CC#N)cc2)c1 ZINC000038755281 205041596 /nfs/dbraw/zinc/04/15/96/205041596.db2.gz XNVRAMCRQSHAGX-UHFFFAOYSA-N -1 0 363.826 3.030 40 30 FGEBRM C=CCNC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(Cl)cc1 ZINC000006295788 206241492 /nfs/dbraw/zinc/24/14/92/206241492.db2.gz NAOAMULBFOWCEA-UHFFFAOYSA-N -1 0 350.827 3.057 40 30 FGEBRM COc1cc(C=NNc2ccc(C(F)(F)F)cn2)cc([N+](=O)[O-])c1[O-] ZINC000044395744 494355292 /nfs/dbraw/zinc/35/52/92/494355292.db2.gz BPVCYQRXQMVNQQ-KPSZGOFPSA-N -1 0 356.260 3.169 40 30 FGEBRM [O-]C(C#C[C@@](O)(c1ccccc1)C(F)(F)F)(C(F)(F)F)C(F)(F)F ZINC000095682110 494989071 /nfs/dbraw/zinc/98/90/71/494989071.db2.gz JOGGFTPFAJRZEF-SECBINFHSA-N -1 0 366.179 3.296 40 30 FGEBRM Cc1ccccc1N1C(=O)[N-]C(=O)C(=CNc2cccc(Cl)c2)C1=O ZINC000408533200 499591591 /nfs/dbraw/zinc/59/15/91/499591591.db2.gz JOKVUVBJYIOBMD-CQSZACIVSA-N -1 0 355.781 3.250 40 30 FGEBRM O=C([O-])c1cc(/N=C\c2ccccc2I)ccc1O ZINC000408551991 499592132 /nfs/dbraw/zinc/59/21/32/499592132.db2.gz QQNODTYHOCIHMI-PXNMLYILSA-N -1 0 367.142 3.446 40 30 FGEBRM Cc1ccccc1NC=C1C(=O)[N-]C(=S)N(c2ccc(Cl)cc2)C1=O ZINC000408744308 499594934 /nfs/dbraw/zinc/59/49/34/499594934.db2.gz ZKLXPWLIPSYORF-ANKPHQHTSA-N -1 0 371.849 3.415 40 30 FGEBRM CCCCCC(=O)/C=C\[C@@H]1[C@@H](C/C=C\CCCC(=O)[O-])[C@@H](O)C[C@@H]1O ZINC000027641383 519920966 /nfs/dbraw/zinc/92/09/66/519920966.db2.gz LOLJEILMPWPILA-FCWDUQFXSA-N -1 0 352.471 3.251 40 30 in-vitro FGEBRM O=C([O-])C12CC3C[C@H](C1)C(N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@@H](C3)C2 ZINC000004529830 204143705 /nfs/dbraw/zinc/14/37/05/204143705.db2.gz JRFRBFKDALNJPN-HOEYALEYSA-N -1 0 374.353 3.182 40 30 FGEBRM CCN1C(=O)/C(=C\c2ccc(C(=O)[O-])cc2)S/C1=N\c1cccnc1 ZINC000005520359 204213921 /nfs/dbraw/zinc/21/39/21/204213921.db2.gz OVVMKAVREUGXLN-GOIJELEESA-N -1 0 353.403 3.404 40 30 FGEBRM C/C(=C\C(=O)c1c([O-])c2ccccc2n(C)c1=O)Nc1ccc(O)cc1 ZINC000101153908 495067678 /nfs/dbraw/zinc/06/76/78/495067678.db2.gz KNDZPVLEJYFMGY-VAWYXSNFSA-N -1 0 350.374 3.148 40 30 FGEBRM CCc1nnc(C2=C([O-])C(=Cc3ccc(OC(C)=O)cc3)SC2=N)s1 ZINC000137429498 495440989 /nfs/dbraw/zinc/44/09/89/495440989.db2.gz YBEARCMXGXEEFY-FOCIWHPXSA-N -1 0 373.459 3.444 40 30 FGEBRM C=CCNc1ccc(S(=O)(=O)N[C@@H](C)c2ccccc2)cc1C(=O)[O-] ZINC000217608483 496999456 /nfs/dbraw/zinc/99/94/56/496999456.db2.gz BXMIXVZNMBDJOC-ZDUSSCGKSA-N -1 0 360.435 3.022 40 30 FGEBRM Cc1cccc(NC=C2C(=O)[N-]C(=S)N(c3ccccc3)C2=O)c1C ZINC000408742664 499594598 /nfs/dbraw/zinc/59/45/98/499594598.db2.gz XQKLQPWBCUNPEJ-PZUDMAOCSA-N -1 0 351.431 3.070 40 30 FGEBRM CCc1ccc(NC=C2C(=O)[N-]C(=S)N(c3ccccc3)C2=O)cc1 ZINC000408743085 499594892 /nfs/dbraw/zinc/59/48/92/499594892.db2.gz ZDRNETOPHNVGJS-DDLUMYACSA-N -1 0 351.431 3.015 40 30 FGEBRM C#CCN1C(=O)S/C(=C/c2cc(Cl)c([O-])c(Br)c2)C1=O ZINC000408916486 499595329 /nfs/dbraw/zinc/59/53/29/499595329.db2.gz DFLJGFPVQYAWMJ-UXBLZVDNSA-N -1 0 372.627 3.478 40 30 FGEBRM C=CCc1cc(/C=N\OCc2ccccc2)cc(OC)c1OCC(=O)[O-] ZINC000408852328 570692127 /nfs/dbraw/zinc/69/21/27/570692127.db2.gz JQRIKMAHGXFMDG-MTJSOVHGSA-N -1 0 355.390 3.438 40 30 FGEBRM C=CCN1C(=O)N/C(=C\c2ccc(-c3ccc(Cl)c(C(=O)[O-])c3)o2)C1=O ZINC000409134548 570730812 /nfs/dbraw/zinc/73/08/12/570730812.db2.gz WCIVGWMSFQGTJP-ZROIWOOFSA-N -1 0 372.764 3.377 40 30 FGEBRM CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccccc2N2CCOCC2)c1[O-] ZINC000003211756 132384890 /nfs/dbraw/zinc/38/48/90/132384890.db2.gz MQXFJRJPDTYUER-DEDYPNTBSA-N -1 0 371.393 3.286 40 30 FGEBRM C/N=C1/S/C(=C/c2ccc(-c3ccc(C(=O)[O-])cc3C)o2)C(=O)N1C ZINC000408929643 263507803 /nfs/dbraw/zinc/50/78/03/263507803.db2.gz LZGFPNNQLNSQJO-CRQMPAQMSA-N -1 0 356.403 3.485 40 30 FGEBRM COc1ccccc1[C@@H](c1c(C)[n-]n(Cc2ccccc2)c1=O)C(C#N)C#N ZINC000100564438 495065311 /nfs/dbraw/zinc/06/53/11/495065311.db2.gz LUORPJDVYTXPIN-RTWAWAEBSA-N -1 0 372.428 3.477 40 30 FGEBRM Cc1cccc(N2C(=O)[N-]C(=O)C(=CNc3cccc(Cl)c3)C2=O)c1 ZINC000408529167 499591706 /nfs/dbraw/zinc/59/17/06/499591706.db2.gz CGTGTWSKXCOZTP-OAHLLOKOSA-N -1 0 355.781 3.250 40 30 FGEBRM Cc1ccccc1N1C(=O)[N-]C(=O)C(=CNc2ccccc2Cl)C1=O ZINC000408534861 499591997 /nfs/dbraw/zinc/59/19/97/499591997.db2.gz MSHXSZJXEGSKSE-LBPRGKRZSA-N -1 0 355.781 3.250 40 30 FGEBRM C=CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(F)c3)C2=O)cc1 ZINC000408912968 499595286 /nfs/dbraw/zinc/59/52/86/499595286.db2.gz IWNNTZZQQBTXOM-GZTJUZNOSA-N -1 0 366.348 3.057 40 30 FGEBRM C[C@@H](O)CCC[C@@H](O)/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)[O-] ZINC000027639169 525758498 /nfs/dbraw/zinc/75/84/98/525758498.db2.gz RXYQCXVUMLSFHM-CQSXSBKOSA-N -1 0 350.455 3.027 40 30 in-vitro FGEBRM C=CCOc1cccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)c1 ZINC000408937206 570701496 /nfs/dbraw/zinc/70/14/96/570701496.db2.gz NDWFLDRVWJGOLC-AQTBWJFISA-N -1 0 362.385 3.226 40 30 FGEBRM O=C([O-])c1cccc(/N=C/c2ccc(O)c(I)c2)c1 ZINC000408965579 570704638 /nfs/dbraw/zinc/70/46/38/570704638.db2.gz WBESULRTSXNVLB-LZYBPNLTSA-N -1 0 367.142 3.446 40 30 FGEBRM COC(=O)c1cccc(/N=C/c2cccc(OC)c2O[C@@H](C)C(=O)[O-])c1C ZINC000409241854 570746183 /nfs/dbraw/zinc/74/61/83/570746183.db2.gz OZDMVSIEPMWJGL-PUFAJPFRSA-N -1 0 371.389 3.393 40 30 FGEBRM Cc1ccccc1-n1nc(C(=O)[O-])c(/C=C/c2ccccc2)c(C#N)c1=O ZINC000409205666 571319529 /nfs/dbraw/zinc/31/95/29/571319529.db2.gz JETHZYJXQOVALR-VAWYXSNFSA-N -1 0 357.369 3.281 40 30 FGEBRM Cc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1N=Nc1ccc(C)cc1C ZINC000004714124 206182746 /nfs/dbraw/zinc/18/27/46/206182746.db2.gz VCUIGABSSXJSQT-JZJYNLBNSA-N -1 0 351.366 3.402 40 30 FGEBRM CCn1c(=O)c(C(=O)/C=C/c2ccc(O)cc2O)c([O-])c2ccccc21 ZINC000100192684 495064212 /nfs/dbraw/zinc/06/42/12/495064212.db2.gz BBBQNAWCTJKPKW-CSKARUKUSA-N -1 0 351.358 3.034 40 30 FGEBRM CCN1C(=O)/C(=C/c2ccc(C(=O)[O-])cc2)S/C1=N/c1nnc(C)s1 ZINC000101013987 495067038 /nfs/dbraw/zinc/06/70/38/495067038.db2.gz GKTKFKRJKMEDHD-ITRXDLEASA-N -1 0 374.447 3.169 40 30 FGEBRM C=CCSc1nnc([N-]S(=O)(=O)c2c(C)cc(OC)cc2C)s1 ZINC000225261050 519090407 /nfs/dbraw/zinc/09/04/07/519090407.db2.gz CTTLGJIVJREWRX-UHFFFAOYSA-N -1 0 371.509 3.242 40 30 FGEBRM CC(C)OC(=O)COc1ccc(/C=N/c2cc([N+](=O)[O-])ccc2[O-])cc1 ZINC000409186674 570737656 /nfs/dbraw/zinc/73/76/56/570737656.db2.gz GITZJSOJHBGEBE-VXLYETTFSA-N -1 0 358.350 3.381 40 30 FGEBRM Cc1ccc([S@@](=O)ON2CCC(C(=O)[O-])(c3ccccc3)CC2)cc1 ZINC000004429969 204138092 /nfs/dbraw/zinc/13/80/92/204138092.db2.gz AUNZEEIWDQBQHT-RUZDIDTESA-N -1 0 359.447 3.068 40 30 in-vitro FGEBRM CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc(NC(N)=S)cc2)c1[O-] ZINC000006242462 204241864 /nfs/dbraw/zinc/24/18/64/204241864.db2.gz UXKRXLSARZKTHP-GIJQJNRQSA-N -1 0 360.395 3.105 40 30 FGEBRM O=C1C(=O)N(c2nccs2)[C@@H](c2cccc(O)c2)C1=C([O-])c1ccco1 ZINC000085409854 494122527 /nfs/dbraw/zinc/12/25/27/494122527.db2.gz BEMXFLZVLOJWJC-AWEZNQCLSA-N -1 0 368.370 3.225 40 30 FGEBRM CCCCCCCCCCNC(=S)N[N-]S(=O)(=O)c1ccccc1 ZINC000100980459 495066962 /nfs/dbraw/zinc/06/69/62/495066962.db2.gz SIZKEFHYZYALNC-UHFFFAOYSA-N -1 0 371.572 3.485 40 30 FGEBRM Cc1ccc(N2C(=O)C(=CNc3cc(C)ccc3C)C(=O)[N-]C2=S)cc1 ZINC000408766659 499594716 /nfs/dbraw/zinc/59/47/16/499594716.db2.gz WKKWNQSCBGVKFY-BTZNOAQDSA-N -1 0 365.458 3.378 40 30 FGEBRM C[C@@H](O)CCC[C@@H](O)/C=C/C1=C(C/C=C\CCCC(=O)[O-])C(=O)CC1 ZINC000027639215 525759268 /nfs/dbraw/zinc/75/92/68/525759268.db2.gz PPYRMVKHPFIXEU-ILWSTUOESA-N -1 0 350.455 3.315 40 30 in-vitro FGEBRM COC(=O)c1ccc(/N=C/c2cccc(OC)c2O[C@H](C)C(=O)[O-])cc1 ZINC000409246145 570745299 /nfs/dbraw/zinc/74/52/99/570745299.db2.gz FRIXIHGOCFVSJV-ZICWZVMQSA-N -1 0 357.362 3.084 40 30 FGEBRM C=C(C)C[C@H]1N(c2cccc(Cl)c2)C(=O)[C@H]2[C@@H](C(=O)[O-])[C@H]3C=C[C@@]12O3 ZINC000004237654 203751061 /nfs/dbraw/zinc/75/10/61/203751061.db2.gz YRCAGXDMMKPGNP-RUEZSYAVSA-N -1 0 359.809 3.046 40 30 FGEBRM CN1C2=C(C(=O)CCC2)C(c2ccc([O-])c([N+](=O)[O-])c2)C2=C1CCCC2=O ZINC000409047991 263520437 /nfs/dbraw/zinc/52/04/37/263520437.db2.gz VMGKKPWWQISCNQ-UHFFFAOYSA-N -1 0 368.389 3.344 40 30 FGEBRM CCc1n[n-]c(=S)n1N=Cc1ccc(Br)c([N+](=O)[O-])c1 ZINC000008183023 494074905 /nfs/dbraw/zinc/07/49/05/494074905.db2.gz CTMSVWRUPBCWCQ-AWNIVKPZSA-N -1 0 356.205 3.056 40 30 FGEBRM O=C1C(=O)N(c2nccs2)[C@H](c2ccc(O)cc2)C1=C([O-])c1ccco1 ZINC000085409856 494122563 /nfs/dbraw/zinc/12/25/63/494122563.db2.gz LRAUQJSPNPZOHG-CQSZACIVSA-N -1 0 368.370 3.225 40 30 FGEBRM CCCCCCCCOc1ccc(C=C2C(=O)[N-]C(=O)NC2=O)cc1OC ZINC000109768071 494917091 /nfs/dbraw/zinc/91/70/91/494917091.db2.gz TXEIKXCXKRTMEF-UHFFFAOYSA-N -1 0 374.437 3.184 40 30 FGEBRM CCN1C(=O)/C(=C\c2cccnc2)S/C1=N\c1cccc(C(=O)[O-])c1 ZINC000210587049 496975799 /nfs/dbraw/zinc/97/57/99/496975799.db2.gz FWIXZDCGYZAEEX-HBVQVORYSA-N -1 0 353.403 3.404 40 30 FGEBRM CN1C(=O)/C(=C\c2cccc(O)c2)S/C1=N\c1cccc(C(=O)[O-])c1 ZINC000210582968 496976338 /nfs/dbraw/zinc/97/63/38/496976338.db2.gz QOBYSJGKYWXFJP-MIQHFYGNSA-N -1 0 354.387 3.324 40 30 FGEBRM O=C1[N-]C(=O)N(c2ccccc2F)C(=O)C1=CNc1ccccc1Cl ZINC000408535770 499591855 /nfs/dbraw/zinc/59/18/55/499591855.db2.gz ORWHCDFLTIGEID-JTQLQIEISA-N -1 0 359.744 3.081 40 30 FGEBRM COC(=O)c1ccc(/N=C/c2ccc(O[C@H](C)C(=O)[O-])c(OC)c2)c(C)c1 ZINC000409013668 499595626 /nfs/dbraw/zinc/59/56/26/499595626.db2.gz CIUYCLYGLVFBRV-SRRANQMSSA-N -1 0 371.389 3.393 40 30 FGEBRM CCCCCC(=O)/C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C/CCCC(=O)[O-] ZINC000013545845 519920929 /nfs/dbraw/zinc/92/09/29/519920929.db2.gz YRTJDWROBKPZNV-UQRITWKRSA-N -1 0 350.455 3.459 40 30 FGEBRM C=CCN1C(=O)N/C(=C/c2ccc(-c3cc(C(=O)[O-])ccc3C)o2)C1=O ZINC000409146804 570732880 /nfs/dbraw/zinc/73/28/80/570732880.db2.gz KWUINUBXMWVIQW-XNTDXEJSSA-N -1 0 352.346 3.032 40 30 FGEBRM CCO[C@H]1Oc2ccc(F)cc2C(=O)C1=CNc1ccc(C(=O)[O-])c(O)c1 ZINC000016687940 494399380 /nfs/dbraw/zinc/39/93/80/494399380.db2.gz TUFKQGJRWMWYSB-JNMQVBFRSA-N -1 0 373.336 3.163 40 30 FGEBRM Cc1ccccc1N1C(=O)[N-]C(=O)C(=CNc2cccc(Cl)c2)C1=O ZINC000408533196 499591656 /nfs/dbraw/zinc/59/16/56/499591656.db2.gz JOKVUVBJYIOBMD-AWEZNQCLSA-N -1 0 355.781 3.250 40 30 FGEBRM CCCCCC(=O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C/CCCC(=O)[O-] ZINC000005820088 519921273 /nfs/dbraw/zinc/92/12/73/519921273.db2.gz YRTJDWROBKPZNV-QGFXQSQTSA-N -1 0 350.455 3.459 40 30 FGEBRM Cc1ccc(O)c(/C(CCCCCCCCC(=O)NCC(=O)[O-])=N/O)c1 ZINC000006189436 525332583 /nfs/dbraw/zinc/33/25/83/525332583.db2.gz FLWYGPZJEAWAET-LTGZKZEYSA-N -1 0 364.442 3.201 40 30 FGEBRM O=C1CCCC2=C1C(c1ccc([O-])c([N+](=O)[O-])c1)C1=C(CCCC1=O)O2 ZINC000409034514 570715139 /nfs/dbraw/zinc/71/51/39/570715139.db2.gz OBIYPRQJXMFQBM-UHFFFAOYSA-N -1 0 355.346 3.428 40 30 FGEBRM COc1cc(N2CCOCC2)ccc1/C=N/c1ccc(C(=O)[O-])cc1C ZINC000409239454 570743624 /nfs/dbraw/zinc/74/36/24/570743624.db2.gz MVSPPRRMLLMYBL-FYJGNVAPSA-N -1 0 354.406 3.289 40 30 FGEBRM CCCc1nc(SC(=Cc2cn(CC#N)c3ccccc23)C(=O)[O-])n[nH]1 ZINC000213386190 571311322 /nfs/dbraw/zinc/31/13/22/571311322.db2.gz XSBMJLSLDRUVTH-GDNBJRDFSA-N -1 0 367.434 3.453 40 30 FGEBRM Cc1ccc(NC=C2C(=O)[N-]C(=S)N(c3ccccc3)C2=O)c(C)c1 ZINC000408739343 263494242 /nfs/dbraw/zinc/49/42/42/263494242.db2.gz BESBHUVKLWDZJE-BBJIBYMTSA-N -1 0 351.431 3.070 40 30 FGEBRM CCNC(=S)N/N=C\c1ccc(-c2ccc(Cl)c(C(=O)[O-])c2)o1 ZINC000409373932 263552756 /nfs/dbraw/zinc/55/27/56/263552756.db2.gz WYKKIEYKMYSNMF-LSCVHKIXSA-N -1 0 351.815 3.116 40 30 FGEBRM N#Cc1c2[nH]c(=O)cc([O-])c2sc1SCc1nc2ccccc2[nH]1 ZINC000004945726 493902876 /nfs/dbraw/zinc/90/28/76/493902876.db2.gz DWOJLHVCDPTFTM-UHFFFAOYSA-N -1 0 354.416 3.335 40 30 FGEBRM COc1cc(C=C2C(=O)c3ccccc3C2=O)cc(Cl)c1OCC(=O)[O-] ZINC000009973179 494138338 /nfs/dbraw/zinc/13/83/38/494138338.db2.gz WHFAATJLQJWPTH-UHFFFAOYSA-N -1 0 372.760 3.275 40 30 FGEBRM Cc1[n-]n(-c2ccccc2)c(=O)c1C=NNC(=S)Nc1ccccc1 ZINC000072337901 494153962 /nfs/dbraw/zinc/15/39/62/494153962.db2.gz QXBSTUHXJAIUAD-UNOMPAQXSA-N -1 0 351.435 3.207 40 30 FGEBRM Cc1ccc(S(=O)(=O)Oc2ccc(Br)cc2/C=N/[O-])cc1 ZINC000015225729 494342687 /nfs/dbraw/zinc/34/26/87/494342687.db2.gz JEVNJEGHGJNUDZ-CXUHLZMHSA-N -1 0 370.224 3.333 40 30 FGEBRM Cc1ccc(N2C(=O)[N-]C(=O)C(=CNc3cccc(Cl)c3)C2=O)cc1 ZINC000408529903 499591479 /nfs/dbraw/zinc/59/14/79/499591479.db2.gz DKDQWJZAFPSETE-HNNXBMFYSA-N -1 0 355.781 3.250 40 30 FGEBRM CCOc1cc(/C=N/[O-])ccc1OS(=O)(=O)c1ccc(Cl)cc1 ZINC000409066617 499595731 /nfs/dbraw/zinc/59/57/31/499595731.db2.gz BCCMCTCZXNOODX-LICLKQGHSA-N -1 0 355.799 3.315 40 30 FGEBRM COc1ccc(N=C2NC(=O)/C(=C/c3ccc([O-])c([N+](=O)[O-])c3)S2)cc1 ZINC000408903844 570696495 /nfs/dbraw/zinc/69/64/95/570696495.db2.gz AEGIVVIDYGNDNV-DHDCSXOGSA-N -1 0 371.374 3.201 40 30 FGEBRM COc1cc(N2CCCC2)c(OC)cc1/C=N\c1ccc(O)c(C(=O)[O-])c1 ZINC000409116984 570727246 /nfs/dbraw/zinc/72/72/46/570727246.db2.gz MSONHWQGDQDVKP-MTJSOVHGSA-N -1 0 370.405 3.458 40 30 FGEBRM N#Cc1c2c(sc1[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])CCCC2 ZINC000033794958 494063310 /nfs/dbraw/zinc/06/33/10/494063310.db2.gz RWDMLASVOZMVQC-UHFFFAOYSA-N -1 0 363.420 3.208 40 30 FGEBRM Cc1ccccc1N1C(=O)[N-]C(=O)C(=CNc2ccc(Cl)cc2)C1=O ZINC000408535346 499591947 /nfs/dbraw/zinc/59/19/47/499591947.db2.gz NSCMJMYLGKHWBI-AWEZNQCLSA-N -1 0 355.781 3.250 40 30 FGEBRM CCOC(=O)c1cccc(/N=C\c2ccc(O[C@@H](C)C(=O)[O-])c(OC)c2)c1 ZINC000409011730 499595371 /nfs/dbraw/zinc/59/53/71/499595371.db2.gz HJQUGMKYIKTQBA-KUARTLJMSA-N -1 0 371.389 3.474 40 30 FGEBRM C=CCN(Cc1ccc(C(=O)[O-])cc1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000225147941 518778680 /nfs/dbraw/zinc/77/86/80/518778680.db2.gz ADAKRMYYVQUPFF-UHFFFAOYSA-N -1 0 365.838 3.415 40 30 FGEBRM CN(C)c1oc(/C=N\c2ccc(O)c(C(=O)[O-])c2)cc1Br ZINC000408850908 570692414 /nfs/dbraw/zinc/69/24/14/570692414.db2.gz GGIOCBHMQPNHBH-APSNUPSMSA-N -1 0 353.172 3.263 40 30 FGEBRM COc1cc(N2CCOCC2)ccc1/C=N\c1cc(C(=O)[O-])ccc1C ZINC000409221576 570742700 /nfs/dbraw/zinc/74/27/00/570742700.db2.gz SEGWTNYWMINWRQ-BKUYFWCQSA-N -1 0 354.406 3.289 40 30 FGEBRM COc1cc(/C=N\[O-])cc(Cl)c1OS(=O)(=O)c1ccc(C)cc1 ZINC000100250237 209212466 /nfs/dbraw/zinc/21/24/66/209212466.db2.gz DOTXQIYVLDEJDS-MFOYZWKCSA-N -1 0 355.799 3.233 40 30 FGEBRM Cc1cccc(NC(=O)CSc2sc3c([nH]c(=O)cc3[O-])c2C#N)c1 ZINC000004945704 493902918 /nfs/dbraw/zinc/90/29/18/493902918.db2.gz TUFOJCIOTPGJNV-UHFFFAOYSA-N -1 0 371.443 3.206 40 30 FGEBRM C=CCN(c1ccccc1C(=O)[O-])S(=O)(=O)c1ccc(Cl)cc1 ZINC000008729452 494101342 /nfs/dbraw/zinc/10/13/42/494101342.db2.gz FAABLROUZDQXFB-UHFFFAOYSA-N -1 0 351.811 3.420 40 30 FGEBRM Cc1cccc(NC=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)c1 ZINC000408536654 499591936 /nfs/dbraw/zinc/59/19/36/499591936.db2.gz SJHWKWLPOOABOU-HNNXBMFYSA-N -1 0 355.781 3.250 40 30 FGEBRM CC(C)OC(=O)COc1ccc(/C=N\c2ccc(O)c(C(=O)[O-])c2)cc1 ZINC000409187921 570736546 /nfs/dbraw/zinc/73/65/46/570736546.db2.gz VRTJTQXANTVOGN-JMIUGGIZSA-N -1 0 357.362 3.171 40 30 FGEBRM CCc1nc(SC(=Cc2cn(CC#N)c3ccccc23)C(=O)[O-])n[nH]1 ZINC000213406664 571311349 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40 30 in-vitro FGEBRM C=CCN1C(=O)N/C(=C/c2ccc(-c3ccc(C(=O)[O-])c(Cl)c3)o2)C1=O ZINC000409129550 570730132 /nfs/dbraw/zinc/73/01/32/570730132.db2.gz GWSTUIHAWUDHNU-NTEUORMPSA-N -1 0 372.764 3.377 40 30 FGEBRM COC(=O)c1cccc(/N=C/c2cccc(OC)c2O[C@H](C)C(=O)[O-])c1C ZINC000409241857 570746190 /nfs/dbraw/zinc/74/61/90/570746190.db2.gz OZDMVSIEPMWJGL-SRRANQMSSA-N -1 0 371.389 3.393 40 30 FGEBRM N#Cc1c(=O)n(-c2ccc(Cl)cc2)nc(C(=O)[O-])c1/C=C/c1ccco1 ZINC000409205938 571319526 /nfs/dbraw/zinc/31/95/26/571319526.db2.gz RLSXCRURIXVJKW-BQYQJAHWSA-N -1 0 367.748 3.219 40 30 FGEBRM O=C([O-])c1ccc(/C=N/NC(=S)Nc2cccc3cccnc32)cc1 ZINC000001868739 493799461 /nfs/dbraw/zinc/79/94/61/493799461.db2.gz MTBXGJBOFCYGMZ-RGVLZGJSSA-N -1 0 350.403 3.254 40 30 FGEBRM Cc1cccc(NC=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)c1 ZINC000408536655 499591883 /nfs/dbraw/zinc/59/18/83/499591883.db2.gz SJHWKWLPOOABOU-OAHLLOKOSA-N -1 0 355.781 3.250 40 30 FGEBRM N#Cc1ccccc1Cn1cc([C@@H]2N[C@H](C(=O)[O-])CS2)c2ccccc21 ZINC000408811929 499595126 /nfs/dbraw/zinc/59/51/26/499595126.db2.gz MBIBZALOMNNSFP-PKOBYXMFSA-N -1 0 363.442 3.349 40 30 FGEBRM Cc1ccnc([N-]S(=O)(=O)c2ccc(/N=C\c3ccccc3O)cc2)n1 ZINC000104306482 525695768 /nfs/dbraw/zinc/69/57/68/525695768.db2.gz YAPHCRLOBQDWOD-NDENLUEZSA-N -1 0 368.418 3.042 40 30 FGEBRM C=CCOc1ccccc1/C=C1/C(=O)[N-]C(=S)N(c2ccccc2)C1=O ZINC000408872699 570694392 /nfs/dbraw/zinc/69/43/92/570694392.db2.gz OJKFMGCARNGJRQ-SSZFMOIBSA-N -1 0 364.426 3.083 40 30 FGEBRM Cc1ccccc1-n1nc(C(=O)[O-])c(/C=C/c2cccs2)c(C#N)c1=O ZINC000409204843 571319497 /nfs/dbraw/zinc/31/94/97/571319497.db2.gz KDSZMUFQHXNKFJ-CMDGGOBGSA-N -1 0 363.398 3.343 40 30 FGEBRM CCc1ccc([C@H]2[C@@H](S(=O)(=O)c3ccc(C)cc3)[C@@]2(C#N)C(=O)[O-])cc1 ZINC000218403805 209667537 /nfs/dbraw/zinc/66/75/37/209667537.db2.gz IMZQXJFNMFHJFV-NSHGMRRFSA-N -1 0 369.442 3.092 40 30 FGEBRM C[C@@H](Oc1ccc(/C=C2\S/C(=N/c3ccccc3)NC2=O)cc1)C(=O)[O-] ZINC000059679788 493907097 /nfs/dbraw/zinc/90/70/97/493907097.db2.gz MMNFBMQXNOQXHM-COOUDCDJSA-N -1 0 368.414 3.430 40 30 FGEBRM CCCCCC(=O)/C=C/[C@H]1[C@H](O)C[C@@H](O)[C@@H]1CCCCCCC(=O)[O-] ZINC000059529254 493907729 /nfs/dbraw/zinc/90/77/29/493907729.db2.gz QPXXPLNAYDQELM-KXKYQLMZSA-N -1 0 354.487 3.475 40 30 in-vitro FGEBRM CCc1nnc(C2=C([O-])C(=Cc3ccc([N+](=O)[O-])o3)SC2=N)s1 ZINC000005988028 493949074 /nfs/dbraw/zinc/94/90/74/493949074.db2.gz BSVLUFIPBDZJNC-VOKXKFPNSA-N -1 0 350.381 3.020 40 30 FGEBRM O=C1C=CC([C@H](c2ccc(O)cc2)c2ccccc2S(=O)(=O)[O-])C=C1 ZINC000019419134 494444785 /nfs/dbraw/zinc/44/47/85/494444785.db2.gz JHVBDZYHVNITCF-LJQANCHMSA-N -1 0 356.399 3.082 40 30 FGEBRM O=[N+]([O-])c1ccc([O-])c(/C=N/CCNc2ccc(Cl)cc2[N+](=O)[O-])c1 ZINC000019596770 494452480 /nfs/dbraw/zinc/45/24/80/494452480.db2.gz BAFGRSHCWZVXKR-RQZCQDPDSA-N -1 0 364.745 3.393 40 30 FGEBRM C=CCNC(=O)c1ccccc1[N-]S(=O)(=O)c1c(C)cc(OC)cc1C ZINC000047454310 494713484 /nfs/dbraw/zinc/71/34/84/494713484.db2.gz MNOUETKFQXZHSS-UHFFFAOYSA-N -1 0 374.462 3.029 40 30 FGEBRM O=C([O-])c1ccc(NN=Cc2ccccc2I)cc1 ZINC000198659057 496969502 /nfs/dbraw/zinc/96/95/02/496969502.db2.gz CQUGYSDSLDMZCN-SXGWCWSVSA-N -1 0 366.158 3.435 40 30 FGEBRM C=CCNS(=O)(=O)c1ccc(N[C@H](C)c2ccccc2)c(C(=O)[O-])c1 ZINC000217568830 496998736 /nfs/dbraw/zinc/99/87/36/496998736.db2.gz DWQDTFUYQDRBKY-CYBMUJFWSA-N -1 0 360.435 3.022 40 30 FGEBRM O=C1[N-]C(=S)N(c2ccccc2)C(=O)C1=CNc1cccc2cnccc21 ZINC000408739828 499594522 /nfs/dbraw/zinc/59/45/22/499594522.db2.gz FYXQGBMPKJLULJ-LTNVFZTJSA-N -1 0 374.425 3.001 40 30 FGEBRM Cc1ccc(NC=C2C(=O)[N-]C(=S)N(c3ccc(C)cc3)C2=O)cc1 ZINC000408761045 499594810 /nfs/dbraw/zinc/59/48/10/499594810.db2.gz GVUHNCIMRNJOOQ-VBNMEBLOSA-N -1 0 351.431 3.070 40 30 FGEBRM N#Cc1ccccc1Cn1cc([C@H]2N[C@@H](C(=O)[O-])CS2)c2ccccc21 ZINC000408811920 499595129 /nfs/dbraw/zinc/59/51/29/499595129.db2.gz MBIBZALOMNNSFP-MJGOQNOKSA-N -1 0 363.442 3.349 40 30 FGEBRM COC(=O)c1cccc(/N=C/c2ccc(O[C@@H](C)C(=O)[O-])c(OC)c2)c1C ZINC000409014395 499595638 /nfs/dbraw/zinc/59/56/38/499595638.db2.gz PKRCMTWWTALRBA-PUFAJPFRSA-N -1 0 371.389 3.393 40 30 FGEBRM C=CCSc1nnc([N-]S(=O)(=O)Cc2ccc(Cl)cc2)s1 ZINC000225851954 519090497 /nfs/dbraw/zinc/09/04/97/519090497.db2.gz DCLKINPVTNIDKY-UHFFFAOYSA-N -1 0 361.901 3.412 40 30 FGEBRM O=C([O-])c1ccc(/N=C/c2ccc(O)c(I)c2)cc1 ZINC000408904837 570696692 /nfs/dbraw/zinc/69/66/92/570696692.db2.gz PIFIHYKOOHVZRP-LZYBPNLTSA-N -1 0 367.142 3.446 40 30 FGEBRM Cc1ccc(C(=O)[O-])cc1-c1ccc(C=NN2C(=O)CSC2=S)o1 ZINC000409345647 570752839 /nfs/dbraw/zinc/75/28/39/570752839.db2.gz JVGCQLMZPWYEGV-REZTVBANSA-N -1 0 360.416 3.147 40 30 FGEBRM Cc1cccc(-n2nc(C(=O)[O-])c(/C=C/c3cccs3)c(C#N)c2=O)c1 ZINC000409198003 571319513 /nfs/dbraw/zinc/31/95/13/571319513.db2.gz UEAKWEOWHCCPRQ-BQYQJAHWSA-N -1 0 363.398 3.343 40 30 FGEBRM C/C(=C\C(=O)c1c([O-])c2ccccc2n(C)c1=O)Nc1ccc(O)cc1C ZINC000101153911 209221590 /nfs/dbraw/zinc/22/15/90/209221590.db2.gz QUMRSBZRTBAOEI-ACCUITESSA-N -1 0 364.401 3.457 40 30 FGEBRM CCN1C(=O)/C(=C\c2ccc(C(=O)[O-])cc2)S/C1=N\c1ccccn1 ZINC000005520367 207103376 /nfs/dbraw/zinc/10/33/76/207103376.db2.gz FORUSVVSJNLPQA-NBINLSMTSA-N -1 0 353.403 3.404 40 30 FGEBRM COc1c(F)c(F)c(C([O-])=Cc2nc3ccccc3[nH]c2=O)c(F)c1F ZINC000018153542 207627309 /nfs/dbraw/zinc/62/73/09/207627309.db2.gz FBFMAYVZWJLYNM-RMKNXTFCSA-N -1 0 366.270 3.382 40 30 FGEBRM CCc1ccc([C@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(C(=O)[O-])nn32)cc1 ZINC000008559251 263356024 /nfs/dbraw/zinc/35/60/24/263356024.db2.gz WYZKEUIXCUZRKJ-INIZCTEOSA-N -1 0 366.421 3.197 40 30 FGEBRM Cc1ccnc([N-]S(=O)(=O)c2ccc(/N=C/c3ccccc3O)cc2)n1 ZINC000015778047 494368013 /nfs/dbraw/zinc/36/80/13/494368013.db2.gz YAPHCRLOBQDWOD-UDWIEESQSA-N -1 0 368.418 3.042 40 30 FGEBRM O=C(COc1ccc(Br)cc1/C=N\[O-])Nc1ccc(F)cc1 ZINC000105719314 495389184 /nfs/dbraw/zinc/38/91/84/495389184.db2.gz YPDMOSMMDUNXMD-LSCVHKIXSA-N -1 0 367.174 3.414 40 30 FGEBRM CCc1nnc(C2=C([O-])C(=Cc3ccc4c(c3)OCO4)SC2=N)s1 ZINC000138827427 495468707 /nfs/dbraw/zinc/46/87/07/495468707.db2.gz ZASCSUMOXHRAGR-SBUQVKOSSA-N -1 0 359.432 3.247 40 30 FGEBRM Cc1ccc(NC=C2C(=O)[N-]C(=S)N(c3ccccc3)C2=O)cc1C ZINC000408739542 499594560 /nfs/dbraw/zinc/59/45/60/499594560.db2.gz CNZULUQBYHPUQP-MBTVCVBTSA-N -1 0 351.431 3.070 40 30 FGEBRM COC(=O)c1cccc(/N=C\c2ccc(O[C@H](C)C(=O)[O-])c(OC)c2)c1 ZINC000409013832 499595763 /nfs/dbraw/zinc/59/57/63/499595763.db2.gz WEAWDOQLTMNBAW-WXYNYTDUSA-N -1 0 357.362 3.084 40 30 FGEBRM CCCCCC(=O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)[O-] ZINC000013540213 519921393 /nfs/dbraw/zinc/92/13/93/519921393.db2.gz YRTJDWROBKPZNV-KMXMBPPJSA-N -1 0 350.455 3.459 40 30 endogenous,in-man FGEBRM C/N=C1/S/C(=C/c2ccc(-c3cc(C(=O)[O-])ccc3C)o2)C(=O)N1C ZINC000408930248 570700399 /nfs/dbraw/zinc/70/03/99/570700399.db2.gz UQNMXLHJRNTQPH-CRQMPAQMSA-N -1 0 356.403 3.485 40 30 FGEBRM C=CCNS(=O)(=O)c1ccc(N[C@@H](C)c2ccccc2)c(C(=O)[O-])c1 ZINC000217568750 210172154 /nfs/dbraw/zinc/17/21/54/210172154.db2.gz DWQDTFUYQDRBKY-ZDUSSCGKSA-N -1 0 360.435 3.022 40 30 FGEBRM COc1nccnc1[N-]S(=O)(=O)c1ccc(/N=C/c2ccccc2)cc1 ZINC000101670689 222281042 /nfs/dbraw/zinc/28/10/42/222281042.db2.gz FSODFWCZBFBTES-FYJGNVAPSA-N -1 0 368.418 3.037 40 30 FGEBRM N#CC1(C#N)[C@H]2C=Cc3ccccc3N2[C@H](C(=O)[O-])[C@@H]1c1cccc(F)c1 ZINC000005336955 263340151 /nfs/dbraw/zinc/34/01/51/263340151.db2.gz SVPDJKRQYKLPDS-QYZOEREBSA-N -1 0 359.360 3.312 40 30 FGEBRM Cc1ccc(-n2nc(C(=O)[O-])c(/C=C/c3ccccc3)c(C#N)c2=O)cc1 ZINC000409205674 263541364 /nfs/dbraw/zinc/54/13/64/263541364.db2.gz DXBYHXZJGXYCDO-FMIVXFBMSA-N -1 0 357.369 3.281 40 30 FGEBRM Cc1ccc(S(=O)([O-])=NC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc1 ZINC000004405462 493876436 /nfs/dbraw/zinc/87/64/36/493876436.db2.gz NTVVNWKIXFHPQW-UHFFFAOYSA-N -1 0 369.786 3.271 40 30 FGEBRM N#CCOc1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc1 ZINC000059135055 493902963 /nfs/dbraw/zinc/90/29/63/493902963.db2.gz FKVVVGUTALDMBW-LFIBNONCSA-N -1 0 365.320 3.235 40 30 FGEBRM CCOc1cc(C=NNc2nc3ccccc3n2C)cc([N+](=O)[O-])c1[O-] ZINC000007343341 494016875 /nfs/dbraw/zinc/01/68/75/494016875.db2.gz CSEMWBHMLDVGTB-VCHYOVAHSA-N -1 0 355.354 3.032 40 30 FGEBRM COc1ccc(/N=C2/S[C@@H](CC(=O)[O-])C(=O)N2[C@@H]2C=CCCC2)cc1 ZINC000035185204 494072816 /nfs/dbraw/zinc/07/28/16/494072816.db2.gz VRGMBMPBWONHKD-XDLPEBSCSA-N -1 0 360.435 3.210 40 30 FGEBRM O=C([O-])c1ccccc1-c1ccc(CN=Nc2ccc([N+](=O)[O-])cn2)o1 ZINC000408750867 499594850 /nfs/dbraw/zinc/59/48/50/499594850.db2.gz SRAMIPPTKFHHJK-GRSHGNNSSA-N -1 0 352.306 3.394 40 30 FGEBRM C=CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc1 ZINC000408857332 570692934 /nfs/dbraw/zinc/69/29/34/570692934.db2.gz NTUNRRBWQBTESQ-SFQUDFHCSA-N -1 0 366.348 3.057 40 30 FGEBRM C=CCNC(=O)c1ccccc1[N-]S(=O)(=O)c1cc(C)c(OC)cc1C ZINC000055566868 210068921 /nfs/dbraw/zinc/06/89/21/210068921.db2.gz QTDQCKSFYALGMA-UHFFFAOYSA-N -1 0 374.462 3.029 40 30 FGEBRM CCCCCC(=O)/C=C\[C@H]1[C@@H](O)CC(=O)[C@H]1C/C=C\CCCC(=O)[O-] ZINC000100015717 222231331 /nfs/dbraw/zinc/23/13/31/222231331.db2.gz YRTJDWROBKPZNV-SQOHUUSBSA-N -1 0 350.455 3.459 40 30 in-vitro FGEBRM C/C(=N/N=C1\S[C@H](CC(=O)[O-])C(=O)N1c1ccc(C)cc1)c1ccco1 ZINC000059475400 493906112 /nfs/dbraw/zinc/90/61/12/493906112.db2.gz RXCZHQWJTMSQBB-SDZGWXOHSA-N -1 0 371.418 3.291 40 30 FGEBRM CS[C@H]1C(C(=O)c2ccccc2C)C(=CC(=O)[O-])C(=O)N1CC(C)C ZINC000062716458 494021771 /nfs/dbraw/zinc/02/17/71/494021771.db2.gz LBUBMXWSFGRGAY-IBGZPJMESA-N -1 0 361.463 3.136 40 30 FGEBRM Cc1ccc(N2C(=O)C(=CNc3ccc(C)c(C)c3)C(=O)[N-]C2=S)cc1 ZINC000408759617 499594938 /nfs/dbraw/zinc/59/49/38/499594938.db2.gz IAOPYZZWODNDRU-QREGZJMFSA-N -1 0 365.458 3.378 40 30 FGEBRM CCCCCC(=O)/C=C/[C@H]1[C@H](O)C[C@@H](O)[C@H]1C/C=C\CCCC(=O)[O-] ZINC000027641154 519921552 /nfs/dbraw/zinc/92/15/52/519921552.db2.gz LOLJEILMPWPILA-WZDCOHRSSA-N -1 0 352.471 3.251 40 30 in-vitro FGEBRM O=C(N=C([O-])C(F)(F)C(F)(F)C(F)(F)F)Nc1cccc(F)c1 ZINC000001567283 210360403 /nfs/dbraw/zinc/36/04/03/210360403.db2.gz OFZMBOCTBSWHSZ-UHFFFAOYSA-N -1 0 350.165 3.307 40 30 FGEBRM COc1cccc(C=C2C(=O)c3ccccc3C2=O)c1O[C@@H](C)C(=O)[O-] ZINC000005559452 493935680 /nfs/dbraw/zinc/93/56/80/493935680.db2.gz BTCZPPVSSQEAHE-NSHDSACASA-N -1 0 352.342 3.010 40 30 FGEBRM Cc1ccc(NC=C2C(=O)[N-]C(=O)N(c3ccccc3F)C2=O)cc1C ZINC000408532515 499591581 /nfs/dbraw/zinc/59/15/81/499591581.db2.gz IHMINPHPFRQYIQ-AWEZNQCLSA-N -1 0 353.353 3.044 40 30 FGEBRM Cc1ccc(NC=C2C(=O)[N-]C(=O)N(c3ccccc3F)C2=O)c(C)c1 ZINC000408529851 499591631 /nfs/dbraw/zinc/59/16/31/499591631.db2.gz DHAQFOBIZIDUDK-ZDUSSCGKSA-N -1 0 353.353 3.044 40 30 FGEBRM Cc1cccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(Cl)cc3)C2=O)c1 ZINC000408535310 499591899 /nfs/dbraw/zinc/59/18/99/499591899.db2.gz NNVFTWIIHIYUTA-OAHLLOKOSA-N -1 0 355.781 3.250 40 30 FGEBRM Cc1ccc(N2C(=O)[N-]C(=O)C(=CNc3ccccc3Cl)C2=O)cc1 ZINC000408537879 499591901 /nfs/dbraw/zinc/59/19/01/499591901.db2.gz XWARGMAPFGKSCG-ZDUSSCGKSA-N -1 0 355.781 3.250 40 30 FGEBRM Cc1ccc(NC=C2C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000408740656 499594607 /nfs/dbraw/zinc/59/46/07/499594607.db2.gz HWFBSRDJEBJGKJ-IXJMWADBSA-N -1 0 371.849 3.415 40 30 FGEBRM C=CCSc1nnc([N-]S(=O)(=O)c2ccc(OC)c(CC)c2)s1 ZINC000224678266 519089738 /nfs/dbraw/zinc/08/97/38/519089738.db2.gz SFZMUFSOMZBOTR-UHFFFAOYSA-N -1 0 371.509 3.188 40 30 FGEBRM C=CCSc1nnc([N-]S(=O)(=O)Cc2cccc(Cl)c2)s1 ZINC000225066337 519091078 /nfs/dbraw/zinc/09/10/78/519091078.db2.gz GTYWYFNMCJYUKZ-UHFFFAOYSA-N -1 0 361.901 3.412 40 30 FGEBRM O=C([O-])c1cccc(-c2ccc(CN=Nc3ncccc3[N+](=O)[O-])o2)c1 ZINC000409092414 570720769 /nfs/dbraw/zinc/72/07/69/570720769.db2.gz XUUSXWLIAABSEB-GRSHGNNSSA-N -1 0 352.306 3.394 40 30 FGEBRM N#Cc1ccc(/C=C2/SC(=S)N([N-]C(=O)c3cccs3)C2=O)cc1 ZINC000409343266 571319541 /nfs/dbraw/zinc/31/95/41/571319541.db2.gz DGZQCYJBWJEEPF-MDWZMJQESA-N -1 0 371.468 3.166 40 30 FGEBRM CCCCCC(=O)/C=C/[C@H]1[C@@H](O)C[C@@H](O)[C@H]1C/C=C\CCCC(=O)[O-] ZINC000064859004 212047365 /nfs/dbraw/zinc/04/73/65/212047365.db2.gz LOLJEILMPWPILA-JNRFBPFXSA-N -1 0 352.471 3.251 40 30 in-vitro FGEBRM CC(C)[C@H](CC(N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C1CC1)C(=O)[O-] ZINC000017128625 211181783 /nfs/dbraw/zinc/18/17/83/211181783.db2.gz ABMZXLFWSNGJPU-LBBLGXEFSA-N -1 0 364.358 3.428 40 30 FGEBRM O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccc(F)cc1 ZINC000408533076 499591475 /nfs/dbraw/zinc/59/14/75/499591475.db2.gz JKDWJXMJEYFUPZ-AWEZNQCLSA-N -1 0 359.744 3.081 40 30 FGEBRM CCCCC[C@H](O)CC=C1C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)[O-] ZINC000027639393 211468796 /nfs/dbraw/zinc/46/87/96/211468796.db2.gz OBTVQKDILGZFPY-WBYUMCMISA-N -1 0 352.471 3.395 40 30 in-vitro FGEBRM COc1ccc(C(=O)CSc2sc3c([nH]c(=O)cc3[O-])c2C#N)cc1 ZINC000004945413 493902930 /nfs/dbraw/zinc/90/29/30/493902930.db2.gz APKVLSJYOCJKFS-UHFFFAOYSA-N -1 0 372.427 3.150 40 30 FGEBRM C/C(=N/N=C1\S[C@@H](CC(=O)[O-])C(=O)N1c1ccc(C)cc1)c1ccco1 ZINC000059475399 493906621 /nfs/dbraw/zinc/90/66/21/493906621.db2.gz RXCZHQWJTMSQBB-HNVGSXOXSA-N -1 0 371.418 3.291 40 30 FGEBRM Clc1ccccc1Cn1cc(CN=Nc2nnn[n-]2)c2ccccc21 ZINC000005394980 493928770 /nfs/dbraw/zinc/92/87/70/493928770.db2.gz QWMSVTNCBGTRAO-DJKKODMXSA-N -1 0 351.801 3.302 40 30 FGEBRM Cc1cc(/C=N/c2ccc(CN3CCOCC3)cc2)c([O-])c([N+](=O)[O-])c1 ZINC000006921967 493987320 /nfs/dbraw/zinc/98/73/20/493987320.db2.gz VOJBCNCOCFLIFT-UDWIEESQSA-N -1 0 355.394 3.192 40 30 FGEBRM O=C([O-])c1ccc(/C=N\NC(=S)Nc2cccc3cccnc32)cc1 ZINC000033664136 494062342 /nfs/dbraw/zinc/06/23/42/494062342.db2.gz MTBXGJBOFCYGMZ-JAIQZWGSSA-N -1 0 350.403 3.254 40 30 FGEBRM O=[N+]([O-])c1ccc([O-])c(C=NNc2ncnc3sc4c(c32)CCC4)c1 ZINC000034107264 494065278 /nfs/dbraw/zinc/06/52/78/494065278.db2.gz OXNAUMJGLMYEBP-FBCYGCLPSA-N -1 0 355.379 3.240 40 30 FGEBRM C=CCSc1nnc([N-]S(=O)(=O)c2ccc(OCC)cc2)s1 ZINC000222864744 497028472 /nfs/dbraw/zinc/02/84/72/497028472.db2.gz OHMKVCCAQBTNHB-UHFFFAOYSA-N -1 0 357.482 3.016 40 30 FGEBRM Cc1ccc(C#N)c(SCC(=O)Nc2cccc(C(=O)[O-])c2Cl)n1 ZINC000253495880 497335938 /nfs/dbraw/zinc/33/59/38/497335938.db2.gz UJAADWXCNSKYEC-UHFFFAOYSA-N -1 0 361.810 3.344 40 30 FGEBRM O=C1[N-]C(=O)N(c2ccccc2F)C(=O)C1=CNc1cccc(Cl)c1 ZINC000408532136 499591599 /nfs/dbraw/zinc/59/15/99/499591599.db2.gz IELZBWVGVDRICH-GFCCVEGCSA-N -1 0 359.744 3.081 40 30 FGEBRM Cc1ccc(NC=C2C(=O)[N-]C(=S)N(c3ccccc3)C2=O)c(C)c1 ZINC000408739350 499594577 /nfs/dbraw/zinc/59/45/77/499594577.db2.gz BESBHUVKLWDZJE-PZUDMAOCSA-N -1 0 351.431 3.070 40 30 FGEBRM C[C@H](O)CCC[C@H](O)/C=C/C1=C(C/C=C\CCCC(=O)[O-])C(=O)CC1 ZINC000100013204 525715398 /nfs/dbraw/zinc/71/53/98/525715398.db2.gz PPYRMVKHPFIXEU-RUQNFNNYSA-N -1 0 350.455 3.315 40 30 in-vitro FGEBRM O=C([O-])[C@@H](Cc1c[nH]c2ccccc12)NC=CC(=O)c1ccc(F)cc1 ZINC000017778428 527648059 /nfs/dbraw/zinc/64/80/59/527648059.db2.gz HSOMWWVCKCXUDM-QZEKMECESA-N -1 0 352.365 3.289 40 30 FGEBRM O=S(=O)([N-]c1ncccn1)c1ccc(/N=C/c2ccc(F)cc2)cc1 ZINC000005332554 263340055 /nfs/dbraw/zinc/34/00/55/263340055.db2.gz AUDQOWDWFLMBJY-CIAFOILYSA-N -1 0 356.382 3.167 40 30 FGEBRM CCOc1ccc(C=Cc2[n-]c(=O)c(C#N)c(COC)c2[N+](=O)[O-])cc1 ZINC000409197956 263539532 /nfs/dbraw/zinc/53/95/32/263539532.db2.gz SPFQMYPUTGMTKD-RMKNXTFCSA-N -1 0 355.350 3.283 40 30 FGEBRM CCc1ccc([C@@H]2[C@H](S(=O)(=O)c3ccc(C)cc3)[C@@]2(C#N)C(=O)[O-])cc1 ZINC000218403562 497002315 /nfs/dbraw/zinc/00/23/15/497002315.db2.gz IMZQXJFNMFHJFV-HBFSDRIKSA-N -1 0 369.442 3.092 40 30 FGEBRM C=CCOc1ccc(/C=C2/C(=O)[N-]C(=S)N(c3ccccc3)C2=O)cc1 ZINC000408880592 570694754 /nfs/dbraw/zinc/69/47/54/570694754.db2.gz JZENJIUBGIBSMD-LGMDPLHJSA-N -1 0 364.426 3.083 40 30 FGEBRM NC(=O)Cn1cc(/C=N/c2cc(C(=O)[O-])ccc2Cl)c2ccccc21 ZINC000409384985 570755003 /nfs/dbraw/zinc/75/50/03/570755003.db2.gz GZAHDOWOZFDJHQ-ODCIPOBUSA-N -1 0 355.781 3.229 40 30 FGEBRM CCc1n[n-]c(=S)n1N=Cc1cc(OC)c(OC)cc1Br ZINC000008182901 210774317 /nfs/dbraw/zinc/77/43/17/210774317.db2.gz HEOQFCDUQUPZFO-VIZOYTHASA-N -1 0 371.260 3.165 40 30 FGEBRM Cc1ccc(/C=N/N=C2\S[C@H](CC(=O)[O-])C(=O)N2c2ccc(C)cc2)o1 ZINC000059475406 493906743 /nfs/dbraw/zinc/90/67/43/493906743.db2.gz YBVBAIUCXMIOAK-LBWDYHQASA-N -1 0 371.418 3.210 40 30 FGEBRM Cc1ccc(NC=C2C(=O)[N-]C(=O)N(c3ccccc3F)C2=O)cc1C ZINC000408532516 499591608 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362.798 3.369 40 30 FGEBRM C=CCOc1ccc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc1OCC ZINC000409408787 570758460 /nfs/dbraw/zinc/75/84/60/570758460.db2.gz RMRIDKRFWHYQGP-LGMDPLHJSA-N -1 0 364.401 3.112 40 30 FGEBRM Cc1ccc(/C=C\c2c(C#N)c(=O)n(-c3ccccc3)nc2C(=O)[O-])cc1 ZINC000409195850 571319509 /nfs/dbraw/zinc/31/95/09/571319509.db2.gz REGXUFIRICRNPC-QXMHVHEDSA-N -1 0 357.369 3.281 40 30 FGEBRM N#Cc1ccccc1-c1ccc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)o1 ZINC000409401388 571319543 /nfs/dbraw/zinc/31/95/43/571319543.db2.gz XWGWBHJQOWDUTH-PDGQHHTCSA-N -1 0 355.353 3.280 40 30 FGEBRM C=CCN1C(=O)[N-]C(=O)/C(=C\c2cn([C@@H](C)CC)c3ccccc23)C1=O ZINC000016611296 210146173 /nfs/dbraw/zinc/14/61/73/210146173.db2.gz VORHNVGRCQJGGD-XDUBLRSXSA-N -1 0 351.406 3.260 40 30 FGEBRM C[C@@H]1CCc2c(C#N)c(NC(=O)[C@@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C(=O)[O-])sc2C1 ZINC000225603115 222854169 /nfs/dbraw/zinc/85/41/69/222854169.db2.gz AMFVLUWXGBRYTC-KUTPLIDGSA-N -1 0 356.447 3.206 40 30 FGEBRM COc1ccc(N=C2NC(=O)/C(=C\c3cccc([N+](=O)[O-])c3[O-])S2)cc1 ZINC000408964496 263510470 /nfs/dbraw/zinc/51/04/70/263510470.db2.gz HHPWHPLYXSZXNO-NTEUORMPSA-N -1 0 371.374 3.201 40 30 FGEBRM Cc1c(/C=C2/NC(=O)[N-]C2=O)c2ccccc2n1Cc1ccccc1C#N ZINC000001101729 493784915 /nfs/dbraw/zinc/78/49/15/493784915.db2.gz LJNHOHTXNRKJGA-VCHYOVAHSA-N -1 0 356.385 3.050 40 30 FGEBRM C=CCn1c(=O)c2c(nc1SCCC(=O)[O-])sc1c2CCCC1 ZINC000005377536 493927729 /nfs/dbraw/zinc/92/77/29/493927729.db2.gz NLOOUSGZQAHGTH-UHFFFAOYSA-N -1 0 350.465 3.090 40 30 FGEBRM Cc1ccc(N2C(=O)C(=CNc3ccccc3Cl)C(=O)[N-]C2=S)cc1 ZINC000408758647 499594886 /nfs/dbraw/zinc/59/48/86/499594886.db2.gz OLVMWOIENRWQCQ-RNDVCUHJSA-N -1 0 371.849 3.415 40 30 FGEBRM O=C1NC(=Nc2ccc(F)cc2)S/C1=C/c1cccc([N+](=O)[O-])c1[O-] ZINC000408962447 499595380 /nfs/dbraw/zinc/59/53/80/499595380.db2.gz SEOBQLNESMBWSI-MDWZMJQESA-N -1 0 359.338 3.331 40 30 FGEBRM C=C(C)[C@H](O)Cc1c(OC)cc(CCc2ccccc2)c(C(=O)[O-])c1O ZINC000031161906 291065064 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FGEBRM Cc1ccc(N2C(=O)C(=CNc3ccc(F)c(C)c3)C(=O)[N-]C2=S)cc1 ZINC000408760846 499594969 /nfs/dbraw/zinc/59/49/69/499594969.db2.gz AFWRYUTYONPYQK-IZBZYRJBSA-N -1 0 369.421 3.209 40 30 FGEBRM CCCCCC(=O)/C=C/[C@H]1[C@@H](O)C[C@H](O)[C@H]1C/C=C\CCCC(=O)[O-] ZINC000027641160 519921589 /nfs/dbraw/zinc/92/15/89/519921589.db2.gz LOLJEILMPWPILA-PMKQXIRTSA-N -1 0 352.471 3.251 40 30 in-vitro FGEBRM COc1ccccc1/N=C1\NC(=O)/C(=C/c2cccc([N+](=O)[O-])c2[O-])S1 ZINC000059226937 221125078 /nfs/dbraw/zinc/12/50/78/221125078.db2.gz CYPAJKDYISGABK-ZROIWOOFSA-N -1 0 371.374 3.201 40 30 FGEBRM O=C([O-])COc1ccc(/C=C2\C(=O)ON=C2c2ccccc2)cc1Cl ZINC000409083638 263524087 /nfs/dbraw/zinc/52/40/87/263524087.db2.gz LFHDQLYFZAGSMO-JYRVWZFOSA-N -1 0 357.749 3.148 40 30 FGEBRM COc1ccc(N=Nc2c(=O)n(-c3ccccc3)[n-]c2C(F)(F)F)cc1 ZINC000005513760 493933454 /nfs/dbraw/zinc/93/34/54/493933454.db2.gz ALKYPDSOYFDORR-HMAPJEAMSA-N -1 0 362.311 3.428 40 30 FGEBRM CS[C@@H]1C(C(=O)c2ccccc2C)C(=CC(=O)[O-])C(=O)N1CC(C)C 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WMRUMJUTLWSJEB-LEBHLANCSA-N -1 0 357.822 3.106 40 30 FGEBRM O=C1N/C(=N/c2ccc(F)cc2)S/C1=C/c1ccc([O-])c([N+](=O)[O-])c1 ZINC000059105686 493902399 /nfs/dbraw/zinc/90/23/99/493902399.db2.gz ABNPLDOZRPKVID-RIYZIHGNSA-N -1 0 359.338 3.331 40 30 FGEBRM CC1(C)CC(=O)C2=C(C1)Nc1c(C#N)c(=O)[n-]c(N)c1[C@@H]2c1ccccc1 ZINC000078550090 494317797 /nfs/dbraw/zinc/31/77/97/494317797.db2.gz AVGVQPMZKAFPLR-OAHLLOKOSA-N -1 0 360.417 3.029 40 30 FGEBRM C=CCOc1ccccc1/C=C1\C(=O)[N-]C(=O)N(c2ccccc2C)C1=O ZINC000408797908 499594944 /nfs/dbraw/zinc/59/49/44/499594944.db2.gz CZOPZKQINHAOFI-DTQAZKPQSA-N -1 0 362.385 3.226 40 30 FGEBRM C[C@H](O)CCC[C@@H](O)/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)[O-] ZINC000064857633 525717138 /nfs/dbraw/zinc/71/71/38/525717138.db2.gz RXYQCXVUMLSFHM-YDJVRDNKSA-N -1 0 350.455 3.027 40 30 in-vitro FGEBRM C=CCOc1ccccc1/C=C1/C(=O)[N-]C(=O)N(c2ccccc2F)C1=O ZINC000408868041 570693894 /nfs/dbraw/zinc/69/38/94/570693894.db2.gz NFKJLPDHUXOZEV-OWBHPGMISA-N -1 0 366.348 3.057 40 30 FGEBRM CC(C)[C@@H](CC(N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C1CC1)C(=O)[O-] ZINC000017128622 220207034 /nfs/dbraw/zinc/20/70/34/220207034.db2.gz ABMZXLFWSNGJPU-FNFFHQHPSA-N -1 0 364.358 3.428 40 30 FGEBRM N#CCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000002576805 493810983 /nfs/dbraw/zinc/81/09/83/493810983.db2.gz IYSKJCGILKSAFL-SFHVURJKSA-N -1 0 350.374 3.282 40 30 FGEBRM C=CCNC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2)c1 ZINC000006415506 493963058 /nfs/dbraw/zinc/96/30/58/493963058.db2.gz OXCSQZALECFCQW-UHFFFAOYSA-N -1 0 350.827 3.057 40 30 FGEBRM C=CCNc1ccc(C(=O)[O-])cc1S(=O)(=O)N[C@@H](C)c1ccccc1 ZINC000217475931 496997981 /nfs/dbraw/zinc/99/79/81/496997981.db2.gz MUCYITOAWZWZGJ-ZDUSSCGKSA-N -1 0 360.435 3.022 40 30 FGEBRM CCc1ccc([C@@H]2[C@@H](S(=O)(=O)c3ccc(C)cc3)[C@@]2(C#N)C(=O)[O-])cc1 ZINC000218403731 497002430 /nfs/dbraw/zinc/00/24/30/497002430.db2.gz IMZQXJFNMFHJFV-GGPKGHCWSA-N -1 0 369.442 3.092 40 30 FGEBRM CCc1nnc(S/C(=C\c2cn(CC#N)c3ccccc23)C(=O)[O-])o1 ZINC000408630767 499593398 /nfs/dbraw/zinc/59/33/98/499593398.db2.gz COGXXCGMNIAKEU-ZROIWOOFSA-N -1 0 354.391 3.328 40 30 FGEBRM Cc1ccccc1NC=C1C(=O)[N-]C(=S)N(c2ccc(Cl)cc2)C1=O ZINC000408744310 499594914 /nfs/dbraw/zinc/59/49/14/499594914.db2.gz ZKLXPWLIPSYORF-DGURAOSJSA-N -1 0 371.849 3.415 40 30 FGEBRM COC(=O)c1cccc(/N=C\c2ccc(O[C@@H](C)C(=O)[O-])c(OC)c2)c1 ZINC000409013831 499595716 /nfs/dbraw/zinc/59/57/16/499595716.db2.gz WEAWDOQLTMNBAW-OEKFUPINSA-N -1 0 357.362 3.084 40 30 FGEBRM COc1cc([N+](=O)[O-])cc(C=NNc2ccc(C(F)(F)F)cn2)c1[O-] ZINC000409106066 570726534 /nfs/dbraw/zinc/72/65/34/570726534.db2.gz QEYCNYHOBIZNAQ-KPSZGOFPSA-N -1 0 356.260 3.169 40 30 FGEBRM Cc1cccc(NC=C2C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)c1 ZINC000408739902 263493964 /nfs/dbraw/zinc/49/39/64/263493964.db2.gz BQMFMUUNXSOTIJ-IXJMWADBSA-N -1 0 371.849 3.415 40 30 FGEBRM CC(C)[C@@H](CC(N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C1CC1)C(=O)[O-] ZINC000005707126 493940743 /nfs/dbraw/zinc/94/07/43/493940743.db2.gz ABMZXLFWSNGJPU-QJGCXADHSA-N -1 0 364.358 3.428 40 30 FGEBRM O=C([O-])COc1ccc(/C=C2\S/C(=N/c3ccccc3)NC2=O)cc1 ZINC000007165624 494004491 /nfs/dbraw/zinc/00/44/91/494004491.db2.gz WLCMEGTULFJEJP-GDNBJRDFSA-N -1 0 354.387 3.042 40 30 FGEBRM CCOC(=O)c1cccc(/N=C\c2ccc(O[C@H](C)C(=O)[O-])c(OC)c2)c1 ZINC000409011732 499595455 /nfs/dbraw/zinc/59/54/55/499595455.db2.gz HJQUGMKYIKTQBA-MUBJSKCLSA-N -1 0 371.389 3.474 40 30 FGEBRM CC/N=C1/S/C(=C/c2cn(CC(=O)[O-])c3ccccc23)C(=O)N1CC ZINC000408929399 499595549 /nfs/dbraw/zinc/59/55/49/499595549.db2.gz JGXAXCMOBWXLKR-CRQMPAQMSA-N -1 0 357.435 3.038 40 30 FGEBRM COc1ccc(C=NNCC(=O)c2cccc3ccccc32)cc1C(=O)[O-] ZINC000059484976 263420152 /nfs/dbraw/zinc/42/01/52/263420152.db2.gz XWZYGXHDUXIMHV-WSDLNYQXSA-N -1 0 362.385 3.353 40 30 FGEBRM Cc1cnn(-c2cc(NN=Cc3cc(Cl)cc(Cl)c3[O-])ncn2)c1 ZINC000004595720 493883626 /nfs/dbraw/zinc/88/36/26/493883626.db2.gz MEBDEEHACRYYCW-CGOBSMCZSA-N -1 0 363.208 3.429 40 30 FGEBRM COc1ccc(/N=C2/S[C@H](CC(=O)[O-])C(=O)N2c2ccccc2)cc1 ZINC000005513500 493933265 /nfs/dbraw/zinc/93/32/65/493933265.db2.gz AOCGSBJUHTZSIB-AMGRQBIBSA-N -1 0 356.403 3.306 40 30 FGEBRM CS[C@@H]1C(C(=O)c2ccc(C)cc2)C(=CC(=O)[O-])C(=O)N1CC(C)C ZINC000062716433 494021364 /nfs/dbraw/zinc/02/13/64/494021364.db2.gz HWDDZHVTKMOQJF-LJQANCHMSA-N -1 0 361.463 3.136 40 30 FGEBRM O=S(=O)(Oc1ccc(Br)cc1/C=N/[O-])c1ccccc1 ZINC000409070241 499595784 /nfs/dbraw/zinc/59/57/84/499595784.db2.gz NOWYHEQOMJRCQB-OQLLNIDSSA-N -1 0 356.197 3.025 40 30 FGEBRM COc1ccc(/N=C\c2cc(Br)cc([N+](=O)[O-])c2[O-])cn1 ZINC000409106835 570726440 /nfs/dbraw/zinc/72/64/40/570726440.db2.gz OSLAVSIBKHDIJC-UUASQNMZSA-N -1 0 352.144 3.217 40 30 FGEBRM COC(=O)c1ccc(C)c(/N=C/c2cccc(OC)c2O[C@@H](C)C(=O)[O-])c1 ZINC000409246367 570745422 /nfs/dbraw/zinc/74/54/22/570745422.db2.gz HJPUYPAAKMGGRL-PUFAJPFRSA-N -1 0 371.389 3.393 40 30 FGEBRM CCOC(=O)c1cccc(/N=C\c2cccc(OC)c2O[C@@H](C)C(=O)[O-])c1 ZINC000409246819 570745445 /nfs/dbraw/zinc/74/54/45/570745445.db2.gz DWGYGMGMNWNMIS-KUARTLJMSA-N -1 0 371.389 3.474 40 30 FGEBRM C=CCN1C(=O)/C(=C\c2cc(OCC)c([O-])c([N+](=O)[O-])c2)SC1=S ZINC000409352760 570752571 /nfs/dbraw/zinc/75/25/71/570752571.db2.gz YOHGBJJWUDZDOL-XYOKQWHBSA-N -1 0 366.420 3.086 40 30 FGEBRM Cc1ccc(-c2cnc(N)c(C#N)c2-c2ccc(OCC(=O)[O-])cc2)cc1 ZINC000408986994 571319478 /nfs/dbraw/zinc/31/94/78/571319478.db2.gz UHAFYJDFLMQRRO-UHFFFAOYSA-N -1 0 359.385 3.472 40 30 FGEBRM C=C1C(=O)O[C@@H]2/C=C(/C(=O)[O-])CC/C=C(/C)C[C@@H](OC(=O)/C=C(\C)CC)[C@@H]12 ZINC000104207636 222352682 /nfs/dbraw/zinc/35/26/82/222352682.db2.gz ILNNCSSDKBHGFO-RJBVUSTBSA-N -1 0 374.433 3.494 40 30 FGEBRM CCCCCC(=O)/C=C/[C@@H]1[C@@H](CCCCCCC(=O)[O-])[C@@H](O)C[C@@H]1O ZINC000034291617 494065756 /nfs/dbraw/zinc/06/57/56/494065756.db2.gz QPXXPLNAYDQELM-MUGWCPBFSA-N -1 0 354.487 3.475 40 30 in-vitro FGEBRM C=CCNC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(OC)c(C)c1C ZINC000225012595 497055502 /nfs/dbraw/zinc/05/55/02/497055502.db2.gz QVQVKIWXGWIBFC-UHFFFAOYSA-N -1 0 374.462 3.029 40 30 FGEBRM O=C1[N-]C(=O)N(c2ccccc2F)C(=O)C1=CNc1ccc(Cl)cc1 ZINC000408537746 499591867 /nfs/dbraw/zinc/59/18/67/499591867.db2.gz WYLYWXIBWHSZOE-LBPRGKRZSA-N -1 0 359.744 3.081 40 30 FGEBRM Cc1ccc(NC=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000408537793 499591968 /nfs/dbraw/zinc/59/19/68/499591968.db2.gz XHYJKAUFJAOEJV-HNNXBMFYSA-N -1 0 355.781 3.250 40 30 FGEBRM CCn1c2ccccc2[nH]c1=NN=Cc1cc(OC)cc([N+](=O)[O-])c1[O-] ZINC000408692454 499593848 /nfs/dbraw/zinc/59/38/48/499593848.db2.gz MUVWLBRORVJKSM-VCHYOVAHSA-N -1 0 355.354 3.125 40 30 FGEBRM Cc1ccc(N2C(=O)C(=CNc3cc(C)ccc3C)C(=O)[N-]C2=S)cc1 ZINC000408766662 499594932 /nfs/dbraw/zinc/59/49/32/499594932.db2.gz WKKWNQSCBGVKFY-XYHOIZSOSA-N -1 0 365.458 3.378 40 30 FGEBRM C=CCNS(=O)(=O)c1cc(C(=O)[O-])ccc1N[C@H](C)c1ccccc1 ZINC000217437712 222670302 /nfs/dbraw/zinc/67/03/02/222670302.db2.gz MHLHWJKHEUZBQC-CYBMUJFWSA-N -1 0 360.435 3.022 40 30 FGEBRM CCOC(=O)c1cccc(/N=C\c2cccc(OC)c2O[C@H](C)C(=O)[O-])c1 ZINC000409246820 263546461 /nfs/dbraw/zinc/54/64/61/263546461.db2.gz DWGYGMGMNWNMIS-MUBJSKCLSA-N -1 0 371.389 3.474 40 30 FGEBRM COc1ccc(/N=C2/S[C@H](CC(=O)[O-])C(=O)N2[C@@H]2C=CCCC2)cc1 ZINC000035185206 494072719 /nfs/dbraw/zinc/07/27/19/494072719.db2.gz VRGMBMPBWONHKD-PTIJJCGTSA-N -1 0 360.435 3.210 40 30 FGEBRM CN1C(=O)/C(=C\c2ccccc2O)S/C1=N\c1ccc(C(=O)[O-])cc1 ZINC000035657002 494081427 /nfs/dbraw/zinc/08/14/27/494081427.db2.gz NYRTXUDPNLGELB-PPVAIKJXSA-N -1 0 354.387 3.324 40 30 FGEBRM Cc1cccc(N2C(=O)[N-]C(=O)C(=CNc3ccccc3Cl)C2=O)c1 ZINC000408535883 499591963 /nfs/dbraw/zinc/59/19/63/499591963.db2.gz OWLCYMLQNTVXJF-ZDUSSCGKSA-N -1 0 355.781 3.250 40 30 FGEBRM C=CCc1cc(/C=N\c2ccc(OC)nc2)cc(OC)c1OCC(=O)[O-] ZINC000408854222 570692844 /nfs/dbraw/zinc/69/28/44/570692844.db2.gz AAXADWXVTAXEHJ-JMIUGGIZSA-N -1 0 356.378 3.041 40 30 FGEBRM O=C1NC(=Nc2ccccc2F)S/C1=C\c1ccc([O-])c([N+](=O)[O-])c1 ZINC000408865418 570693884 /nfs/dbraw/zinc/69/38/84/570693884.db2.gz DGDQUKOPIBIROD-ZSOIEALJSA-N -1 0 359.338 3.331 40 30 FGEBRM COc1cc(C=NNc2nc3ccccc3[nH]2)cc(Cl)c1OCC(=O)[O-] ZINC000409177584 570735983 /nfs/dbraw/zinc/73/59/83/570735983.db2.gz ANBRZUIXVAPYFX-UFWORHAWSA-N -1 0 374.784 3.134 40 30 FGEBRM COc1cc(C=NNc2nc3ccccc3[nH]2)cc(Br)c1O ZINC000004149545 206236054 /nfs/dbraw/zinc/23/60/54/206236054.db2.gz JJNQFRKBBCFVRC-CAOOACKPSA-N -1 0 361.199 3.486 40 30 FGEBRM C/N=C1/S/C(=C\c2cc(C)n(-c3ccc(C(=O)[O-])cc3)c2C)C(=O)N1C ZINC000059105182 493902740 /nfs/dbraw/zinc/90/27/40/493902740.db2.gz SOPMFDWMJXLIGM-ZDWRFWLISA-N -1 0 369.446 3.324 40 30 FGEBRM COc1ccc(/C=C/C(=O)C(C(=O)[O-])=C2SCCCS2)cc1OC ZINC000062716087 494021569 /nfs/dbraw/zinc/02/15/69/494021569.db2.gz GUAJHTFLUPQGKC-GQCTYLIASA-N -1 0 366.460 3.452 40 30 FGEBRM COc1ccc(OC)c(S(=O)(=O)[N-]c2ccc(C3(C#N)CC3)cc2)c1 ZINC000222976967 497029813 /nfs/dbraw/zinc/02/98/13/497029813.db2.gz MLQHQNWNCNMHGM-UHFFFAOYSA-N -1 0 358.419 3.060 40 30 FGEBRM COc1cc([N+](=O)[O-])cc(/C=C2/SC(=Nc3ccccc3)NC2=O)c1[O-] ZINC000408718010 499594407 /nfs/dbraw/zinc/59/44/07/499594407.db2.gz BFDMDGXCUMNQLL-RIYZIHGNSA-N -1 0 371.374 3.201 40 30 FGEBRM Cc1sc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)c(C#N)c1C ZINC000409059413 571319487 /nfs/dbraw/zinc/31/94/87/571319487.db2.gz XEQUMWCMYGNEDF-UHFFFAOYSA-N -1 0 351.409 3.254 40 30 FGEBRM CCCCCC(=O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@H]1C/C=C\CCCC(=O)[O-] ZINC000012496524 494235667 /nfs/dbraw/zinc/23/56/67/494235667.db2.gz LOLJEILMPWPILA-RLXHZABYSA-N -1 0 352.471 3.251 40 30 endogenous,in-man FGEBRM CCc1ccc([C@@H]2[C@@H](S(=O)(=O)c3ccc(C)cc3)[C@]2(C#N)C(=O)[O-])cc1 ZINC000242522225 497354551 /nfs/dbraw/zinc/35/45/51/497354551.db2.gz IMZQXJFNMFHJFV-QWFCFKBJSA-N -1 0 369.442 3.092 40 30 FGEBRM N#Cc1ccccc1Cn1cc([C@@H]2N[C@@H](C(=O)[O-])CS2)c2ccccc21 ZINC000408811914 499595242 /nfs/dbraw/zinc/59/52/42/499595242.db2.gz MBIBZALOMNNSFP-IEBWSBKVSA-N -1 0 363.442 3.349 40 30 FGEBRM C=CCSc1nnc([N-]S(=O)(=O)c2ccc(OC)c(C)c2C)s1 ZINC000224532665 519091450 /nfs/dbraw/zinc/09/14/50/519091450.db2.gz XEEZGUCXDQMWKF-UHFFFAOYSA-N -1 0 371.509 3.242 40 30 FGEBRM Cc1cc(N=NCc2ccc(O)c(C)c2O)nc(-c2ccccc2[O-])n1 ZINC000005003050 525042778 /nfs/dbraw/zinc/04/27/78/525042778.db2.gz RPAJLGIXQVWOSR-KEBDBYFISA-N -1 0 350.378 3.323 40 30 FGEBRM COc1ccc(/N=C2/NC(=O)/C(=C/c3ccc(C(=O)[O-])cc3)S2)cc1 ZINC000005376835 204205531 /nfs/dbraw/zinc/20/55/31/204205531.db2.gz QOEQVFGKHMDCIG-GDNBJRDFSA-N -1 0 354.387 3.285 40 30 FGEBRM C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)C#CC(=O)[O-] ZINC000118915145 206323417 /nfs/dbraw/zinc/32/34/17/206323417.db2.gz MLMBQGHFDXSTPD-ANWZHMNCSA-N -1 0 358.478 3.129 40 30 FGEBRM N#CCOc1ccccc1C=C1C(=O)[N-]C(=O)N(c2ccc(F)cc2)C1=O ZINC000059135661 493902145 /nfs/dbraw/zinc/90/21/45/493902145.db2.gz MMAWYVDZBMGMIT-RVDMUPIBSA-N -1 0 365.320 3.235 40 30 FGEBRM Cc1ccc(CN2CCN(/N=C\c3ccc(C(=O)[O-])cc3)CC2)c(C)c1 ZINC000015745956 494367133 /nfs/dbraw/zinc/36/71/33/494367133.db2.gz ZFGRDCJWKYHPFY-HMAPJEAMSA-N -1 0 351.450 3.153 40 30 FGEBRM N#CC(=C([O-])c1cc(F)cc(F)c1)c1nnnn1-c1ccc(Cl)cc1 ZINC000016429795 494390322 /nfs/dbraw/zinc/39/03/22/494390322.db2.gz MEFBNINDRNDRNP-CQSZACIVSA-N -1 0 359.723 3.084 40 30 FGEBRM Cc1ccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(Cl)cc3)C2=O)cc1 ZINC000408537985 499591887 /nfs/dbraw/zinc/59/18/87/499591887.db2.gz YCOCXKVYNYMQCZ-OAHLLOKOSA-N -1 0 355.781 3.250 40 30 FGEBRM Cc1cc(C)cc(NC=C2C(=O)[N-]C(=S)N(c3ccccc3)C2=O)c1 ZINC000408740769 499594636 /nfs/dbraw/zinc/59/46/36/499594636.db2.gz MHYKNUYANFKSGD-YODDIOPGSA-N -1 0 351.431 3.070 40 30 FGEBRM CCc1ccccc1NC=C1C(=O)[N-]C(=S)N(c2ccc(C)cc2)C1=O ZINC000408765043 499594815 /nfs/dbraw/zinc/59/48/15/499594815.db2.gz ZAAMRSRKSVNYDZ-YQODDJSKSA-N -1 0 365.458 3.324 40 30 FGEBRM O=C1[N-]C(=S)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccccc1 ZINC000408743645 499594954 /nfs/dbraw/zinc/59/49/54/499594954.db2.gz WMRUMJUTLWSJEB-FVOVHSBVSA-N -1 0 357.822 3.106 40 30 FGEBRM C=CCOc1ccccc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(C)cc2)C1=O ZINC000408814443 499595151 /nfs/dbraw/zinc/59/51/51/499595151.db2.gz ZEWBQPPLHRFTAV-GHRIWEEISA-N -1 0 362.385 3.226 40 30 FGEBRM C=CCSc1nnc([N-]S(=O)(=O)c2ccc(SC)cc2)s1 ZINC000225348503 519091023 /nfs/dbraw/zinc/09/10/23/519091023.db2.gz GSMRJZJYJWFMCE-UHFFFAOYSA-N -1 0 359.523 3.339 40 30 FGEBRM O=C([O-])COc1ccc(/C=N/c2ccc(N3CCOCC3)cc2)cc1Cl ZINC000408846962 570691655 /nfs/dbraw/zinc/69/16/55/570691655.db2.gz OJKTZBSJGDSGMC-CIAFOILYSA-N -1 0 374.824 3.391 40 30 FGEBRM O=C([O-])c1cccc(-c2ccc(/C=N\n3cnc4ccccc4c3=O)o2)c1 ZINC000409214055 570741457 /nfs/dbraw/zinc/74/14/57/570741457.db2.gz XIWPLOQFCILRPO-JJFYIABZSA-N -1 0 359.341 3.237 40 30 FGEBRM C=C(C)[C@@H](O)Cc1c(OC)cc(CCc2ccccc2)c(C(=O)[O-])c1O ZINC000031161909 291065077 /nfs/dbraw/zinc/06/50/77/291065077.db2.gz BNAJQKIJVGVGFU-KRWDZBQOSA-N -1 0 356.418 3.364 40 30 biogenic,in-vitro FGEBRM CC(C)[C@H](CC(N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C1CC1)C(=O)[O-] ZINC000005707127 204221816 /nfs/dbraw/zinc/22/18/16/204221816.db2.gz ABMZXLFWSNGJPU-XHAIIGHRSA-N -1 0 364.358 3.428 40 30 FGEBRM N#C[C@H](c1nc2ccccc2s1)[C@@H](c1ccccc1)n1[nH]c(=O)cc1N ZINC000137090196 206133275 /nfs/dbraw/zinc/13/32/75/206133275.db2.gz KDYAKARYKLSQMC-SCLBCKFNSA-N -1 0 361.430 3.359 40 30 FGEBRM O=C([O-])c1ccc(C=NNc2cnn(-c3ccccc3)c(=O)c2Cl)cc1 ZINC000004136613 206169781 /nfs/dbraw/zinc/16/97/81/206169781.db2.gz WSWOAZNJZCMGPA-KEBDBYFISA-N -1 0 368.780 3.030 40 30 FGEBRM COc1cc(C=Nn2c(=S)[n-]nc2-c2ccccc2)ccc1OCC#N ZINC000020932725 263382532 /nfs/dbraw/zinc/38/25/32/263382532.db2.gz YBXMLYVSEUWETM-UDWIEESQSA-N -1 0 365.418 3.401 40 30 FGEBRM COc1ccc(/N=C2/S[C@H](CC(=O)[O-])C(=O)N2[C@H]2C=CCCC2)cc1 ZINC000035185202 494072423 /nfs/dbraw/zinc/07/24/23/494072423.db2.gz VRGMBMPBWONHKD-NIHJGPKUSA-N -1 0 360.435 3.210 40 30 FGEBRM CCc1nnc(C2=C([O-])C(=Cc3ccc(O)c(OC)c3)SC2=N)s1 ZINC000135886012 495340371 /nfs/dbraw/zinc/34/03/71/495340371.db2.gz NOFIMULAYLLEOG-SPEUWIMTSA-N -1 0 361.448 3.233 40 30 FGEBRM O=C1[N-]C(=S)N(c2ccccc2)C(=O)C1=CNc1ccc2ncccc2c1 ZINC000408739606 499594618 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O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccccc1F ZINC000408527937 499591513 /nfs/dbraw/zinc/59/15/13/499591513.db2.gz AJXAUIXDCWZOTL-LBPRGKRZSA-N -1 0 359.744 3.081 40 30 FGEBRM Cc1ccccc1NC=C1C(=O)[N-]C(=O)N(c2ccc(Cl)cc2)C1=O ZINC000408533278 499591536 /nfs/dbraw/zinc/59/15/36/499591536.db2.gz JUEJUZRFJZCHPW-CQSZACIVSA-N -1 0 355.781 3.250 40 30 FGEBRM Cc1ccc(N2C(=O)[N-]C(=O)C(=CNc3cccc(Cl)c3)C2=O)cc1 ZINC000408529906 499591698 /nfs/dbraw/zinc/59/16/98/499591698.db2.gz DKDQWJZAFPSETE-OAHLLOKOSA-N -1 0 355.781 3.250 40 30 FGEBRM O=C1[N-]C(=S)N(c2ccccc2)C(=O)C1=CNc1cccc(Cl)c1 ZINC000408740685 499594605 /nfs/dbraw/zinc/59/46/05/499594605.db2.gz LTCGSDGLQODXCO-FVOVHSBVSA-N -1 0 357.822 3.106 40 30 FGEBRM C=CCSc1nnc([N-]S(=O)(=O)Cc2ccccc2Cl)s1 ZINC000225767512 519090732 /nfs/dbraw/zinc/09/07/32/519090732.db2.gz PUYDTRMKDYBGLQ-UHFFFAOYSA-N -1 0 361.901 3.412 40 30 FGEBRM COC(=O)c1ccc(/N=C/c2cccc(OC)c2O[C@@H](C)C(=O)[O-])c(C)c1 ZINC000409241633 570745769 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C[C@H](O)CCC[C@H](O)/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)[O-] ZINC000033820492 525715746 /nfs/dbraw/zinc/71/57/46/525715746.db2.gz RXYQCXVUMLSFHM-SSINVIHQSA-N -1 0 350.455 3.027 40 30 in-vitro FGEBRM COc1ccc(/N=C\c2cc([N+](=O)[O-])cc(Br)c2[O-])cn1 ZINC000409075465 570719080 /nfs/dbraw/zinc/71/90/80/570719080.db2.gz ZALDVZIHGRAVDV-UUASQNMZSA-N -1 0 352.144 3.217 40 30 FGEBRM COC(=O)c1ccc(C)c(/N=C/c2cccc(OC)c2O[C@H](C)C(=O)[O-])c1 ZINC000409246368 570745510 /nfs/dbraw/zinc/74/55/10/570745510.db2.gz HJPUYPAAKMGGRL-SRRANQMSSA-N -1 0 371.389 3.393 40 30 FGEBRM O=C1Nc2c(cccc2Br)/C1=C1/Nc2ccccc2/C1=N\O ZINC000101329696 209224065 /nfs/dbraw/zinc/22/40/65/209224065.db2.gz VJTWDKLJCDHHRX-FQJRYBMTSA-N -1 0 356.179 3.416 40 30 in-vitro FGEBRM C=CCNc1ccc(C(=O)[O-])cc1S(=O)(=O)NCCC1=CCCCC1 ZINC000217453625 206758951 /nfs/dbraw/zinc/75/89/51/206758951.db2.gz NLRNINTTXXNHKZ-UHFFFAOYSA-N -1 0 364.467 3.152 40 30 FGEBRM CCc1ccc(NC=C2C(=O)[N-]C(=S)N(c3ccccc3)C2=O)cc1 ZINC000408743087 263494946 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FGEBRM COc1ccc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)o1 ZINC000408795923 499594839 /nfs/dbraw/zinc/59/48/39/499594839.db2.gz NRBHGMPBYYTMCQ-LNXLGYLDSA-N -1 0 358.375 3.220 40 30 FGEBRM COC(=O)c1ccc(/N=C/c2ccc(O[C@@H](C)C(=O)[O-])c(OC)c2)c(C)c1 ZINC000409013665 499595671 /nfs/dbraw/zinc/59/56/71/499595671.db2.gz CIUYCLYGLVFBRV-PUFAJPFRSA-N -1 0 371.389 3.393 40 30 FGEBRM C=CCOc1cccc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3F)C2=O)c1 ZINC000408942549 570702106 /nfs/dbraw/zinc/70/21/06/570702106.db2.gz ZGIAXAWQWHFXKV-NTCAYCPXSA-N -1 0 366.348 3.057 40 30 FGEBRM C=CCN1C(=O)[N-]C(=O)/C(=C\c2cn([C@H](C)CC)c3ccccc23)C1=O ZINC000016611294 210145960 /nfs/dbraw/zinc/14/59/60/210145960.db2.gz VORHNVGRCQJGGD-KWWJGWKXSA-N -1 0 351.406 3.260 40 30 FGEBRM CCN1C(=O)/C(=C/c2ccc(C(=O)[O-])cc2)S/C1=N/c1nccs1 ZINC000101013972 222258799 /nfs/dbraw/zinc/25/87/99/222258799.db2.gz WUGOCZKECHHBFW-KJNTZPDISA-N -1 0 359.432 3.465 40 30 FGEBRM CCC(=O)NC(=S)Nc1ccc(/N=C/c2cc([N+](=O)[O-])ccc2[O-])cc1 ZINC000006386264 263345312 /nfs/dbraw/zinc/34/53/12/263345312.db2.gz ODONHYPCFMQXGQ-VCHYOVAHSA-N -1 0 372.406 3.274 40 30 FGEBRM NC(=O)Cn1cc(/C=N\c2ccc(Cl)c(C(=O)[O-])c2)c2ccccc21 ZINC000409386780 263554696 /nfs/dbraw/zinc/55/46/96/263554696.db2.gz XPTCWZAKJVGJGF-WNFQYIGGSA-N -1 0 355.781 3.229 40 30 FGEBRM C[C@H]1CCc2c(C#N)c(NC(=O)[C@@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C(=O)[O-])sc2C1 ZINC000225603148 497068580 /nfs/dbraw/zinc/06/85/80/497068580.db2.gz AMFVLUWXGBRYTC-XRNSAIHHSA-N -1 0 356.447 3.206 40 30 FGEBRM O=C1[N-]C(=S)N(c2ccccc2)C(=O)C1=CNc1ccccc1Cl ZINC000408741532 499594470 /nfs/dbraw/zinc/59/44/70/499594470.db2.gz QJIWDBRVLSVHPN-NJDFMEINSA-N -1 0 357.822 3.106 40 30 FGEBRM O=C1[N-]C(=S)N(c2ccccc2)C(=O)C1=CNc1cccc(Cl)c1 ZINC000408740687 499594602 /nfs/dbraw/zinc/59/46/02/499594602.db2.gz LTCGSDGLQODXCO-LEBHLANCSA-N -1 0 357.822 3.106 40 30 FGEBRM O=C1[N-]C(=S)N(c2ccccc2)C(=O)C1=CNc1ccccc1Cl ZINC000408741530 499594660 /nfs/dbraw/zinc/59/46/60/499594660.db2.gz QJIWDBRVLSVHPN-AINDZBIGSA-N -1 0 357.822 3.106 40 30 FGEBRM Cc1ccc(N2C(=O)C(=CNc3ccc(Cl)cc3)C(=O)[N-]C2=S)cc1 ZINC000408763596 499594894 /nfs/dbraw/zinc/59/48/94/499594894.db2.gz TXAKGXPRUKSNEX-IXJMWADBSA-N -1 0 371.849 3.415 40 30 FGEBRM Cc1ccc(N2C(=O)C(=CNc3cccc(Cl)c3)C(=O)[N-]C2=S)cc1 ZINC000408765742 499594922 /nfs/dbraw/zinc/59/49/22/499594922.db2.gz NPCFXKJDIVJNMG-ANQVYJHKSA-N -1 0 371.849 3.415 40 30 FGEBRM Cc1cccc(NC=C2C(=O)[N-]C(=S)N(c3ccccc3)C2=O)c1C ZINC000408742662 263494926 /nfs/dbraw/zinc/49/49/26/263494926.db2.gz XQKLQPWBCUNPEJ-BBJIBYMTSA-N -1 0 351.431 3.070 40 30 FGEBRM COc1cc(C=C2SC(=N)C(c3nccs3)=C2[O-])ccc1OCC#N ZINC000033613338 494061207 /nfs/dbraw/zinc/06/12/07/494061207.db2.gz SCDKVCOCEDNQCC-ZLAKOQMZSA-N -1 0 371.443 3.472 40 30 FGEBRM COc1cc(C=C2SC(=N)C(c3nccs3)=C2[O-])ccc1OCC#N ZINC000136759968 495399865 /nfs/dbraw/zinc/39/98/65/495399865.db2.gz SCDKVCOCEDNQCC-JMSNFKITSA-N -1 0 371.443 3.472 40 30 FGEBRM COc1ccc(N=C2NC(=O)/C(=C\c3cc([N+](=O)[O-])ccc3[O-])S2)cc1 ZINC000408965933 570704688 /nfs/dbraw/zinc/70/46/88/570704688.db2.gz XSGDWQMFPLJALG-OQLLNIDSSA-N -1 0 371.374 3.201 40 30 FGEBRM C=CCNS(=O)(=O)c1cc(C(=O)[O-])ccc1N[C@@H](C)c1ccccc1 ZINC000217437632 210172975 /nfs/dbraw/zinc/17/29/75/210172975.db2.gz MHLHWJKHEUZBQC-ZDUSSCGKSA-N -1 0 360.435 3.022 40 30 FGEBRM N#Cc1c(SCC(=O)c2ccc(F)cc2)[n-]c(=O)cc1C(F)(F)F ZINC000004453496 219576325 /nfs/dbraw/zinc/57/63/25/219576325.db2.gz TUYDQMMKBBQQDN-UHFFFAOYSA-N -1 0 356.300 3.379 40 30 FGEBRM C=CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3C)C2=O)cc1 ZINC000006479430 263345619 /nfs/dbraw/zinc/34/56/19/263345619.db2.gz PJZZZTXNIABVNS-GHRIWEEISA-N -1 0 362.385 3.226 40 30 FGEBRM CCc1ccc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(C(=O)[O-])nn32)cc1 ZINC000008559249 263356330 /nfs/dbraw/zinc/35/63/30/263356330.db2.gz WYZKEUIXCUZRKJ-MRXNPFEDSA-N -1 0 366.421 3.197 40 30 FGEBRM COc1cc(Br)cc(/C=N/c2ccc(C(=O)[O-])c(O)c2)c1O ZINC000002756604 493818139 /nfs/dbraw/zinc/81/81/39/493818139.db2.gz KAPNFEXILQAEFZ-REZTVBANSA-N -1 0 366.167 3.318 40 30 FGEBRM COc1cc2c(cc1S(=O)(=O)[N-]c1ccc(CC#N)cc1)CCCC2 ZINC000223043303 497031454 /nfs/dbraw/zinc/03/14/54/497031454.db2.gz GBSSXUOQTNQVOD-UHFFFAOYSA-N -1 0 356.447 3.441 40 30 FGEBRM Cc1ccccc1N1C(=O)[N-]C(=O)C(=CNc2ccc(Cl)cc2)C1=O ZINC000408535348 499591912 /nfs/dbraw/zinc/59/19/12/499591912.db2.gz NSCMJMYLGKHWBI-CQSZACIVSA-N -1 0 355.781 3.250 40 30 FGEBRM CCCCCC(=O)/C=C/[C@H]1[C@@H](O)CC(=O)[C@H]1C/C=C\CCCC(=O)[O-] ZINC000013546152 519921527 /nfs/dbraw/zinc/92/15/27/519921527.db2.gz YRTJDWROBKPZNV-ZLGNTHAYSA-N -1 0 350.455 3.459 40 30 endogenous,in-man FGEBRM O=C([O-])COc1cccc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)c1 ZINC000409074090 570719802 /nfs/dbraw/zinc/71/98/02/570719802.db2.gz RUVSLFZTPICSNL-UHFFFAOYSA-N -1 0 368.385 3.278 40 30 FGEBRM C/N=C1/S/C(=C/c2cc(Cl)cc(Br)c2[O-])C(=O)N1C ZINC000098028370 222221159 /nfs/dbraw/zinc/22/11/59/222221159.db2.gz QOKTXRHGFMGDON-QMZAVZIESA-N -1 0 361.648 3.340 40 30 FGEBRM CCOC(=O)c1sc([N-]S(=O)(=O)c2ccc(C)cc2)c(C#N)c1C ZINC000059466232 493906675 /nfs/dbraw/zinc/90/66/75/493906675.db2.gz RFPRWGWHGHWIAQ-UHFFFAOYSA-N -1 0 364.448 3.214 40 30 FGEBRM NC(=S)Nc1ccc(/N=C/c2cc(Cl)cc([N+](=O)[O-])c2[O-])cc1 ZINC000006276588 493957328 /nfs/dbraw/zinc/95/73/28/493957328.db2.gz LOSAZRRNXNEFNY-REZTVBANSA-N -1 0 350.787 3.360 40 30 FGEBRM CCOc1cc([N+](=O)[O-])cc(C=Nc2ccc(N3CCOCC3)cc2)c1[O-] ZINC000254401252 497347829 /nfs/dbraw/zinc/34/78/29/497347829.db2.gz BOZIGKFZUQXGBT-UHFFFAOYSA-N -1 0 371.393 3.286 40 30 FGEBRM O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccc(F)cc1 ZINC000408533080 499591679 /nfs/dbraw/zinc/59/16/79/499591679.db2.gz JKDWJXMJEYFUPZ-CQSZACIVSA-N -1 0 359.744 3.081 40 30 FGEBRM Cc1ccc(NC=C2C(=O)[N-]C(=S)N(c3ccc(C)cc3)C2=O)cc1 ZINC000408761044 499594876 /nfs/dbraw/zinc/59/48/76/499594876.db2.gz GVUHNCIMRNJOOQ-IWEBCOIVSA-N -1 0 351.431 3.070 40 30 FGEBRM CSc1nncn1/N=C/c1ccc(-c2ccc(C(=O)[O-])c(Cl)c2)o1 ZINC000408817100 499595320 /nfs/dbraw/zinc/59/53/20/499595320.db2.gz VCNJJOUGXNXNMJ-CNHKJKLMSA-N -1 0 362.798 3.494 40 30 FGEBRM C[C@@H](O)CCC[C@H](O)/C=C/C1=C(C/C=C\CCCC(=O)[O-])C(=O)CC1 ZINC000027639221 525759328 /nfs/dbraw/zinc/75/93/28/525759328.db2.gz PPYRMVKHPFIXEU-NIDWPLIZSA-N -1 0 350.455 3.315 40 30 in-vitro FGEBRM CC(C)OC(=O)COc1ccc(/C=N/Cc2ccc(C(=O)[O-])cc2)cc1 ZINC000409185071 570737690 /nfs/dbraw/zinc/73/76/90/570737690.db2.gz RJEVCQGCOIIPTH-CIAFOILYSA-N -1 0 355.390 3.334 40 30 FGEBRM COc1cccc(/C=N/c2ccc(NC(C)=O)cc2)c1O[C@H](C)C(=O)[O-] ZINC000409221896 570742643 /nfs/dbraw/zinc/74/26/43/570742643.db2.gz VQYKNJXUAZZMRG-ZICWZVMQSA-N -1 0 356.378 3.256 40 30 FGEBRM Cc1ccc([S@](=O)ON2CCC(C(=O)[O-])(c3ccccc3)CC2)cc1 ZINC000001608627 210362379 /nfs/dbraw/zinc/36/23/79/210362379.db2.gz AUNZEEIWDQBQHT-VWLOTQADSA-N -1 0 359.447 3.068 40 30 in-vitro FGEBRM COc1ccc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1C(=O)[O-] ZINC000019973650 220309396 /nfs/dbraw/zinc/30/93/96/220309396.db2.gz JIYQPYLXZYXNQR-UHFFFAOYSA-N -1 0 367.401 3.094 40 30 FGEBRM COc1ccccc1[C@@H](c1c(C)[n-]n(Cc2ccccc2)c1=O)C(C#N)C#N ZINC000000848873 210280358 /nfs/dbraw/zinc/28/03/58/210280358.db2.gz LUORPJDVYTXPIN-SFTDATJTSA-N -1 0 372.428 3.477 40 30 FGEBRM COc1ccccc1[C@H](c1c(C)[n-]n(Cc2ccccc2)c1=O)C(C#N)C#N ZINC000100564436 222246212 /nfs/dbraw/zinc/24/62/12/222246212.db2.gz LUORPJDVYTXPIN-NHCUHLMSSA-N -1 0 372.428 3.477 40 30 FGEBRM COc1ccc(/N=C2/S[C@@H](CC(=O)[O-])C(=O)N2c2ccccc2)cc1 ZINC000005513498 493933182 /nfs/dbraw/zinc/93/31/82/493933182.db2.gz AOCGSBJUHTZSIB-MJWGMMHASA-N -1 0 356.403 3.306 40 30 FGEBRM CCc1nnc(C2=C([O-])C(=Cc3cccc(OC)c3O)SC2=N)s1 ZINC000136426070 495379124 /nfs/dbraw/zinc/37/91/24/495379124.db2.gz XATIKRUNFMQJDD-GGIXIOLLSA-N -1 0 361.448 3.233 40 30 FGEBRM C=CCSc1nnc([N-]S(=O)(=O)c2cc(C)c(OC)cc2C)s1 ZINC000225178937 519090898 /nfs/dbraw/zinc/09/08/98/519090898.db2.gz KUIMQDAITVWNFZ-UHFFFAOYSA-N -1 0 371.509 3.242 40 30 FGEBRM CCCCCC(=O)/C=C\[C@H]1[C@H](O)C[C@@H](O)[C@@H]1C/C=C\CCCC(=O)[O-] ZINC000027641378 519921456 /nfs/dbraw/zinc/92/14/56/519921456.db2.gz LOLJEILMPWPILA-LBUJUINZSA-N -1 0 352.471 3.251 40 30 in-vitro FGEBRM COc1ccccc1[C@H](c1c(C)[n-]n(Cc2ccccc2)c1=O)C(C#N)C#N ZINC000000848871 210280143 /nfs/dbraw/zinc/28/01/43/210280143.db2.gz LUORPJDVYTXPIN-LEWJYISDSA-N -1 0 372.428 3.477 40 30 FGEBRM CCOc1ccccc1N=Nc1c(C)[n-]n(-c2ccc([N+](=O)[O-])cc2)c1=O ZINC000100532651 222246931 /nfs/dbraw/zinc/24/69/31/222246931.db2.gz CTJQNNZYDYRPDS-JZJYNLBNSA-N -1 0 367.365 3.184 40 30 FGEBRM Cc1[n-]n(-c2ccccc2)c(=O)c1N=C1C(=O)N(c2ccccc2)N=C1C ZINC000104228914 222352029 /nfs/dbraw/zinc/35/20/29/222352029.db2.gz RZCYPMHRXRUHCF-UZYVYHOESA-N -1 0 359.389 3.382 40 30 FGEBRM O=C([O-])c1ccccc1-c1ccc(/C=N/n2cnc3ccccc3c2=O)o1 ZINC000409214803 263542786 /nfs/dbraw/zinc/54/27/86/263542786.db2.gz YXXVTBGDWFJCMZ-SSDVNMTOSA-N -1 0 359.341 3.237 40 30 FGEBRM N#CC(C(=O)Nc1ccccc1)=C1C(=O)c2ccccc2C([O-])=C1Cl ZINC000006575433 493968352 /nfs/dbraw/zinc/96/83/52/493968352.db2.gz WJXMCGGGLJDFDA-CQSZACIVSA-N -1 0 350.761 3.337 40 30 FGEBRM COc1cc(/C=N/NC(=S)Nc2c(C)cccc2C)cc([N+](=O)[O-])c1[O-] ZINC000036321445 494089085 /nfs/dbraw/zinc/08/90/85/494089085.db2.gz ILLPUWRJFUHZGP-GIJQJNRQSA-N -1 0 374.422 3.246 40 30 FGEBRM O=S(=O)([N-]c1nccs1)c1ccc(/N=C\c2ccccc2O)cc1 ZINC000100457166 495065287 /nfs/dbraw/zinc/06/52/87/495065287.db2.gz PKSKCTXKJQWASO-WQRHYEAKSA-N -1 0 359.432 3.400 40 30 FGEBRM O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccccc1F ZINC000408527934 499591540 /nfs/dbraw/zinc/59/15/40/499591540.db2.gz AJXAUIXDCWZOTL-GFCCVEGCSA-N -1 0 359.744 3.081 40 30 FGEBRM O=C1[N-]C(=O)N(c2ccccc2F)C(=O)C1=CNc1ccc(Cl)cc1 ZINC000408537745 499591878 /nfs/dbraw/zinc/59/18/78/499591878.db2.gz WYLYWXIBWHSZOE-GFCCVEGCSA-N -1 0 359.744 3.081 40 30 FGEBRM Cc1ccc(NC=C2C(=O)[N-]C(=S)N(c3ccccc3)C2=O)cc1C ZINC000408739544 499594525 /nfs/dbraw/zinc/59/45/25/499594525.db2.gz CNZULUQBYHPUQP-YODDIOPGSA-N -1 0 351.431 3.070 40 30 FGEBRM O=[N+]([O-])c1ccc(N=NCc2ccc(-c3cc([N+](=O)[O-])ccc3[O-])o2)nc1 ZINC000408750773 499594960 /nfs/dbraw/zinc/59/49/60/499594960.db2.gz RMXPACUAPIRALZ-NVMNQCDNSA-N -1 0 369.293 3.310 40 30 FGEBRM COc1cc(C(=O)C=CNc2ccccc2C(=O)[O-])cc(OC)c1OC ZINC000002094651 493800997 /nfs/dbraw/zinc/80/09/97/493800997.db2.gz LREDRRCMDPGAQV-CMDGGOBGSA-N -1 0 357.362 3.219 40 30 FGEBRM O=C1C=CC([C@@H](c2ccc(O)cc2)c2ccccc2S(=O)(=O)[O-])C=C1 ZINC000002149799 493802417 /nfs/dbraw/zinc/80/24/17/493802417.db2.gz JHVBDZYHVNITCF-IBGZPJMESA-N -1 0 356.399 3.082 40 30 FGEBRM Cc1ccc(/C=N/N=C2\S[C@@H](CC(=O)[O-])C(=O)N2c2ccc(C)cc2)o1 ZINC000059475405 493906308 /nfs/dbraw/zinc/90/63/08/493906308.db2.gz YBVBAIUCXMIOAK-ZUDFPBEBSA-N -1 0 371.418 3.210 40 30 FGEBRM O=C([O-])c1cccc(-n2cccc2/C=N\NC(=S)Nc2ccccc2)c1 ZINC000036136808 494087951 /nfs/dbraw/zinc/08/79/51/494087951.db2.gz YONDZRQJIZPKNI-MOSHPQCFSA-N -1 0 364.430 3.496 40 30 FGEBRM O=C1C(=O)N(c2nccs2)[C@H](c2cccc(O)c2)C1=C([O-])c1ccco1 ZINC000085409852 494123102 /nfs/dbraw/zinc/12/31/02/494123102.db2.gz BEMXFLZVLOJWJC-CQSZACIVSA-N -1 0 368.370 3.225 40 30 FGEBRM C=CCNc1ccc(S(=O)(=O)NCCC2=CCCCC2)cc1C(=O)[O-] ZINC000217585322 496997859 /nfs/dbraw/zinc/99/78/59/496997859.db2.gz KQCGYAVDNPUJGQ-UHFFFAOYSA-N -1 0 364.467 3.152 40 30 FGEBRM C=CCOc1ccccc1/C=C1\C(=O)[N-]C(=O)N(c2cccc(C)c2)C1=O ZINC000408810525 499595227 /nfs/dbraw/zinc/59/52/27/499595227.db2.gz TURHFQQHHKYIQI-GHRIWEEISA-N -1 0 362.385 3.226 40 30 FGEBRM C/N=C1/S/C(=C/c2ccc(-c3cccc(C(=O)[O-])c3C)o2)C(=O)N1C ZINC000408929680 570700365 /nfs/dbraw/zinc/70/03/65/570700365.db2.gz MMZKZALFTZVIJF-CRQMPAQMSA-N -1 0 356.403 3.485 40 30 FGEBRM N#Cc1c(=O)n(-c2ccc(F)cc2)nc(C(=O)[O-])c1/C=C/c1ccccc1 ZINC000409205040 571319516 /nfs/dbraw/zinc/31/95/16/571319516.db2.gz FSFFKWNXDZYKRA-IZZDOVSWSA-N -1 0 361.332 3.112 40 30 FGEBRM O=S(=O)([N-]c1cccnc1)c1ccc(/N=C/c2ccccc2O)cc1 ZINC000020060618 263377603 /nfs/dbraw/zinc/37/76/03/263377603.db2.gz SIUNGHNIDISYTE-UDWIEESQSA-N -1 0 353.403 3.339 40 30 FGEBRM CC(=O)NC(=S)Nc1ccc(/N=C/c2cc(C)cc([N+](=O)[O-])c2[O-])cc1 ZINC000006275715 493956794 /nfs/dbraw/zinc/95/67/94/493956794.db2.gz PXQRRPIZVJYRFK-GIJQJNRQSA-N -1 0 372.406 3.192 40 30 FGEBRM C[C@@H]1CCc2c(C#N)c(NC(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C(=O)[O-])sc2C1 ZINC000225603178 497068677 /nfs/dbraw/zinc/06/86/77/497068677.db2.gz AMFVLUWXGBRYTC-FJNZGUHISA-N -1 0 356.447 3.206 40 30 FGEBRM Cc1ccc(NC=C2C(=O)[N-]C(=O)N(c3ccccc3F)C2=O)c(C)c1 ZINC000408529846 499591668 /nfs/dbraw/zinc/59/16/68/499591668.db2.gz DHAQFOBIZIDUDK-CYBMUJFWSA-N -1 0 353.353 3.044 40 30 FGEBRM Cc1ccc(N2C(=O)C(=CNc3ccccc3C)C(=O)[N-]C2=S)cc1 ZINC000408761539 499594866 /nfs/dbraw/zinc/59/48/66/499594866.db2.gz FSQNUTXETPVSQN-BBJIBYMTSA-N -1 0 351.431 3.070 40 30 FGEBRM COc1cc(-c2c(C#N)c(N)ncc2-c2ccccc2)cc([N+](=O)[O-])c1[O-] ZINC000408978342 499595421 /nfs/dbraw/zinc/59/54/21/499595421.db2.gz IIHYUYANYVUREA-UHFFFAOYSA-N -1 0 362.345 3.322 40 30 FGEBRM CCCCCC(=O)/C=C/[C@H]1[C@H](O)CC(=O)[C@H]1C/C=C\CCCC(=O)[O-] ZINC000100013640 519921011 /nfs/dbraw/zinc/92/10/11/519921011.db2.gz YRTJDWROBKPZNV-RSNVZYGJSA-N -1 0 350.455 3.459 40 30 endogenous,in-man FGEBRM O=C([O-])COc1ccc(/C=N\NC(=S)Nc2ccccc2)cc1Cl ZINC000408854159 570692879 /nfs/dbraw/zinc/69/28/79/570692879.db2.gz YSOZSXWIJOHRBY-NVMNQCDNSA-N -1 0 363.826 3.124 40 30 FGEBRM N#Cc1c(=O)n(-c2ccc(F)cc2)nc(C(=O)[O-])c1/C=C/c1cccs1 ZINC000409205706 571319520 /nfs/dbraw/zinc/31/95/20/571319520.db2.gz SJOIHIZTVZLTRD-BQYQJAHWSA-N -1 0 367.361 3.173 40 30 FGEBRM O=C([O-])[C@@H](Cc1ccccc1)NC=CC(=O)c1ccc(Br)cc1 ZINC000016478667 220184784 /nfs/dbraw/zinc/18/47/84/220184784.db2.gz AIKBTUCUFGFUCC-BLIJAFNYSA-N -1 0 374.234 3.431 40 30 FGEBRM Cc1ccc(-n2nc(C(=O)[O-])c(/C=C/c3ccco3)c(C#N)c2=O)cc1C ZINC000409207065 263541722 /nfs/dbraw/zinc/54/17/22/263541722.db2.gz ZWTHWWDEWOZULM-BQYQJAHWSA-N -1 0 361.357 3.183 40 30 FGEBRM Cc1sc2ncnc(N=NCc3ccccc3OCC(=O)[O-])c2c1C ZINC000005295086 493924288 /nfs/dbraw/zinc/92/42/88/493924288.db2.gz ROAHIHOAEMMJSD-IFRROFPPSA-N -1 0 356.407 3.218 40 30 FGEBRM C=CCc1c(C)nc2c(-c3ccc(OC)c(OC)c3)c(CC)[n-]n2c1=O ZINC000010338584 494149950 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O=C([O-])CCC(N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1 ZINC000005340161 493925848 /nfs/dbraw/zinc/92/58/48/493925848.db2.gz TUHZOEGNBYUDRX-LGMDPLHJSA-N -1 0 358.310 3.184 40 30 FGEBRM CN1C(=O)/C(=C\c2ccccc2O)S/C1=N\c1cccc(C(=O)[O-])c1 ZINC000033293529 494056613 /nfs/dbraw/zinc/05/66/13/494056613.db2.gz WCKCEHPECMKBDU-PPVAIKJXSA-N -1 0 354.387 3.324 40 30 FGEBRM O=C1C(=O)N(c2nccs2)[C@@H](c2ccc(O)cc2)C1=C([O-])c1ccco1 ZINC000085409858 494122888 /nfs/dbraw/zinc/12/28/88/494122888.db2.gz LRAUQJSPNPZOHG-AWEZNQCLSA-N -1 0 368.370 3.225 40 30 FGEBRM Cc1ccc(N2C(=O)[N-]C(=O)C(=CNc3ccccc3Cl)C2=O)cc1 ZINC000408537878 499591908 /nfs/dbraw/zinc/59/19/08/499591908.db2.gz XWARGMAPFGKSCG-CYBMUJFWSA-N -1 0 355.781 3.250 40 30 FGEBRM Cc1ccc(N2C(=O)C(=CNc3ccccc3C)C(=O)[N-]C2=S)cc1 ZINC000408761541 499594874 /nfs/dbraw/zinc/59/48/74/499594874.db2.gz FSQNUTXETPVSQN-PZUDMAOCSA-N -1 0 351.431 3.070 40 30 FGEBRM CCOc1cc([N+](=O)[O-])cc(/C=N\c2ccc(N3CCOCC3)cc2)c1[O-] ZINC000008659642 520787921 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CCc1ccc(NC=C2C(=O)[N-]C(=S)N(c3ccc(C)cc3)C2=O)cc1 ZINC000408758880 499594973 /nfs/dbraw/zinc/59/49/73/499594973.db2.gz TWZUXECBARIYJT-WCEBZYJUSA-N -1 0 365.458 3.324 40 30 FGEBRM CCCCCC(=O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C/CCCC(=O)[O-] ZINC000005820089 519921441 /nfs/dbraw/zinc/92/14/41/519921441.db2.gz LOLJEILMPWPILA-DBNKTVNBSA-N -1 0 352.471 3.251 40 30 FGEBRM C[C@H](O)CCC[C@@H](O)/C=C/C1=C(C/C=C\CCCC(=O)[O-])C(=O)CC1 ZINC000100013207 525715917 /nfs/dbraw/zinc/71/59/17/525715917.db2.gz PPYRMVKHPFIXEU-VDZWOXOWSA-N -1 0 350.455 3.315 40 30 in-vitro FGEBRM O=C([O-])Cc1sc(N=NCc2ccc(O)cc2O)nc1-c1ccccc1 ZINC000008306401 527640372 /nfs/dbraw/zinc/64/03/72/527640372.db2.gz PVSSEOJZMPVWNJ-VXLYETTFSA-N -1 0 369.402 3.294 40 30 FGEBRM COC(=O)c1cccc(/N=C\c2cccc(OC)c2O[C@@H](C)C(=O)[O-])c1 ZINC000409231260 570744029 /nfs/dbraw/zinc/74/40/29/570744029.db2.gz JDWMLTIQHGPGAW-OEKFUPINSA-N -1 0 357.362 3.084 40 30 FGEBRM O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC=CC(=O)c1ccc(F)cc1 ZINC000019594496 263374462 /nfs/dbraw/zinc/37/44/62/263374462.db2.gz HSOMWWVCKCXUDM-BBVFFXRHSA-N -1 0 352.365 3.289 40 30 FGEBRM Cc1n[nH]c(SC(=Cc2ccc(-c3ccccc3C#N)o2)C(=O)[O-])n1 ZINC000006588316 493969515 /nfs/dbraw/zinc/96/95/15/493969515.db2.gz HAGUYRNDYGWQEC-NVNXTCNLSA-N -1 0 352.375 3.463 40 30 FGEBRM N#Cc1c(=O)[n-]c(N2CCN(c3ccccc3)CC2)nc1-c1ccccc1 ZINC000017073776 494406875 /nfs/dbraw/zinc/40/68/75/494406875.db2.gz WMRQNKHXJWEYIV-UHFFFAOYSA-N -1 0 357.417 3.047 40 30 FGEBRM C[C@@H](O)CCC[C@H](O)/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)[O-] ZINC000027639175 494878691 /nfs/dbraw/zinc/87/86/91/494878691.db2.gz RXYQCXVUMLSFHM-HCLDBPGNSA-N -1 0 350.455 3.027 40 30 in-vitro FGEBRM Cc1ccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(Cl)cc3)C2=O)cc1 ZINC000408537984 499591814 /nfs/dbraw/zinc/59/18/14/499591814.db2.gz YCOCXKVYNYMQCZ-HNNXBMFYSA-N -1 0 355.781 3.250 40 30 FGEBRM Cc1ccc(N2C(=O)C(=CNc3ccc(C)cc3C)C(=O)[N-]C2=S)cc1 ZINC000408764419 499594860 /nfs/dbraw/zinc/59/48/60/499594860.db2.gz RZAHNEKBLIWLCK-XYHOIZSOSA-N -1 0 365.458 3.378 40 30 FGEBRM COc1cc(CN=Nc2ccc(C(F)(F)F)cn2)ccc1OCC(=O)[O-] ZINC000409107337 570726853 /nfs/dbraw/zinc/72/68/53/570726853.db2.gz OUJBFHYLDKJVDI-QPSGOUHRSA-N -1 0 369.299 3.018 40 30 FGEBRM COc1ccc(C(=O)C=CN[C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])cc1 ZINC000019594231 263374220 /nfs/dbraw/zinc/37/42/20/263374220.db2.gz IOFIFQXETLIYPU-VYENPZKTSA-N -1 0 364.401 3.158 40 30 FGEBRM O=C1[N-]C(=S)N(c2ccccc2)C(=O)C1=CNc1ccc(Cl)cc1 ZINC000408741080 263494930 /nfs/dbraw/zinc/49/49/30/263494930.db2.gz NTDJXFSIRIEJOR-LEBHLANCSA-N -1 0 357.822 3.106 40 30 FGEBRM O=[N+]([O-])c1cc(Br)cc([N+](=O)[O-])c1-c1ccc(/C=N/[O-])o1 ZINC000059416965 493906203 /nfs/dbraw/zinc/90/62/03/493906203.db2.gz BWIYZPQBLQGAPU-WLRTZDKTSA-N -1 0 356.088 3.334 40 30 FGEBRM COc1cc(C=Nn2c(=S)[n-]nc2-c2ccccc2)ccc1OC(C)=O ZINC000001473745 493795770 /nfs/dbraw/zinc/79/57/70/493795770.db2.gz RETZQFUXBHVORD-ODLFYWEKSA-N -1 0 368.418 3.424 40 30 FGEBRM CS[C@H]1C(C(=O)c2ccc(C)cc2)C(=CC(=O)[O-])C(=O)N1CC(C)C ZINC000062716434 494021361 /nfs/dbraw/zinc/02/13/61/494021361.db2.gz HWDDZHVTKMOQJF-IBGZPJMESA-N -1 0 361.463 3.136 40 30 FGEBRM C=C1C(=O)O[C@@H]2/C=C(/C)CC/C=C(/C(=O)[O-])C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12 ZINC000215157685 496979283 /nfs/dbraw/zinc/97/92/83/496979283.db2.gz IOPBGRHISQTQKP-IGGDMHLHSA-N -1 0 360.406 3.103 40 30 FGEBRM C=CCNc1ccc(S(=O)(=O)N[C@H](C)c2ccccc2)cc1C(=O)[O-] ZINC000217608563 496999229 /nfs/dbraw/zinc/99/92/29/496999229.db2.gz BXMIXVZNMBDJOC-CYBMUJFWSA-N -1 0 360.435 3.022 40 30 FGEBRM Cc1ccccc1NC=C1C(=O)[N-]C(=O)N(c2ccc(Cl)cc2)C1=O ZINC000408533276 499591664 /nfs/dbraw/zinc/59/16/64/499591664.db2.gz JUEJUZRFJZCHPW-AWEZNQCLSA-N -1 0 355.781 3.250 40 30 FGEBRM Cc1ccc(N2C(=O)C(=CNc3cccc(C)c3)C(=O)[N-]C2=S)cc1 ZINC000408756940 499594881 /nfs/dbraw/zinc/59/48/81/499594881.db2.gz UUDDMAKDXWZMQQ-YODDIOPGSA-N -1 0 351.431 3.070 40 30 FGEBRM C[C@H](Oc1ccc(CN=Nc2ccc(C(F)(F)F)cn2)cc1)C(=O)[O-] ZINC000408943742 570701975 /nfs/dbraw/zinc/70/19/75/570701975.db2.gz LZDUKLAYRVXEGR-DTZICQQMSA-N -1 0 353.300 3.398 40 30 FGEBRM O=C(C=C1Nc2ccccc2NC1=O)c1c([O-])c(F)c(F)c(F)c1F ZINC000005889030 219704002 /nfs/dbraw/zinc/70/40/02/219704002.db2.gz RZIVMRPFZLAUFZ-VMPITWQZSA-N -1 0 352.243 3.079 40 30 FGEBRM CCNC(=S)N/N=C/c1ccc(-c2cc(C(=O)[O-])ccc2Cl)o1 ZINC000006954118 493989577 /nfs/dbraw/zinc/98/95/77/493989577.db2.gz HMQTVMGUYDHTOH-QGMBQPNBSA-N -1 0 351.815 3.116 40 30 FGEBRM Cc1ccc(NC=C2C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000408740658 499594533 /nfs/dbraw/zinc/59/45/33/499594533.db2.gz HWFBSRDJEBJGKJ-VYXQJKENSA-N -1 0 371.849 3.415 40 30 FGEBRM O=C1[N-]C(=S)N(c2ccccc2)C(=O)C1=CNc1ccc(Cl)cc1 ZINC000408741078 499594547 /nfs/dbraw/zinc/59/45/47/499594547.db2.gz NTDJXFSIRIEJOR-FVOVHSBVSA-N -1 0 357.822 3.106 40 30 FGEBRM Cc1cc(C)cc(NC=C2C(=O)[N-]C(=S)N(c3ccccc3)C2=O)c1 ZINC000408740768 499594625 /nfs/dbraw/zinc/59/46/25/499594625.db2.gz MHYKNUYANFKSGD-MBTVCVBTSA-N -1 0 351.431 3.070 40 30 FGEBRM COc1cc(/C=N/c2ccc(NC(C)=O)cc2)ccc1O[C@@H](C)C(=O)[O-] ZINC000409014247 499595861 /nfs/dbraw/zinc/59/58/61/499595861.db2.gz WTJYEQGZBKLKJI-DQAKUKQTSA-N -1 0 356.378 3.256 40 30 FGEBRM CCCCCC(=O)/C=C\[C@H]1[C@H](O)CC(=O)[C@H]1C/C=C\CCCC(=O)[O-] ZINC000100015715 519921534 /nfs/dbraw/zinc/92/15/34/519921534.db2.gz YRTJDWROBKPZNV-CSRDWGEXSA-N -1 0 350.455 3.459 40 30 in-vitro FGEBRM CCOC(=O)c1ccc(/N=C/c2cccc(OC)c2O[C@H](C)C(=O)[O-])cc1 ZINC000409235568 570745016 /nfs/dbraw/zinc/74/50/16/570745016.db2.gz CHVJTRNEDGLCJT-LNOXHEFASA-N -1 0 371.389 3.474 40 30 FGEBRM N#Cc1c(=O)n(-c2ccccc2)nc(C(=O)[O-])c1/C=C\c1ccc(F)cc1 ZINC000409197449 571319530 /nfs/dbraw/zinc/31/95/30/571319530.db2.gz FQDQAYHWSJUDLK-FLIBITNWSA-N -1 0 361.332 3.112 40 30 FGEBRM