smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(/C=C2/SC(=S)N(CCC(=O)[O-])C2=O)c(OC)c1 ZINC000001155946 539339345 /nfs/dbraw/zinc/33/93/45/539339345.db2.gz NEAMPKKAOZFQIX-KPKJPENVSA-N -1 0 353.421 2.380 50 10 FECARM COc1cc(C=C2C(=O)[N-]C(=O)NC2=O)ccc1OCc1cccc(F)c1 ZINC000001201916 539340149 /nfs/dbraw/zinc/34/01/49/539340149.db2.gz JDCBGLMYIQTYEP-UHFFFAOYSA-N -1 0 370.336 2.163 50 10 FECARM CC(=O)N1N=C(c2ccccc2[N+](=O)[O-])O[C@H]1c1cc([N+](=O)[O-])ccc1[O-] ZINC000020946063 539678948 /nfs/dbraw/zinc/67/89/48/539678948.db2.gz YHVKHTSKDGHGLZ-INIZCTEOSA-N -1 0 372.293 2.448 50 10 FECARM CCc1ccc(/C=C2/SC(=S)N(CCS(=O)(=O)[O-])C2=O)cc1 ZINC000002299806 204033142 /nfs/dbraw/zinc/03/31/42/204033142.db2.gz KSZWNNFXNYQMBS-FMIVXFBMSA-N -1 0 357.478 2.338 50 10 FECARM COc1ccc(N(CC(=O)[O-])CC(=O)N2CCc3ccccc3C2)cc1 ZINC000034926560 204986472 /nfs/dbraw/zinc/98/64/72/204986472.db2.gz MWBJAGYJFSDARP-UHFFFAOYSA-N -1 0 354.406 2.171 50 10 FECARM COc1cc2c(cc1/C=C1\SC(=S)N(CC(=O)[O-])C1=O)O[C@H](C)C2 ZINC000013067047 206334258 /nfs/dbraw/zinc/33/42/58/206334258.db2.gz OFPYJUNKNVXQIC-NWKJQJTJSA-N -1 0 365.432 2.304 50 10 FECARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc4c(c3)OCO4)C2=O)cc1 ZINC000001228970 132381383 /nfs/dbraw/zinc/38/13/83/132381383.db2.gz BUBHMAYPIGEYLF-RIYZIHGNSA-N -1 0 366.329 2.090 50 10 FECARM COC(=O)c1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc1 ZINC000005186522 539404566 /nfs/dbraw/zinc/40/45/66/539404566.db2.gz YSPYZOSZFJRGIJ-LFIBNONCSA-N -1 0 364.357 2.448 50 10 FECARM COc1ccc(N(CC(=O)[O-])CC(=O)NCCc2ccccc2F)cc1 ZINC000034926463 539978292 /nfs/dbraw/zinc/97/82/92/539978292.db2.gz NVNVJYITRRTJNS-UHFFFAOYSA-N -1 0 360.385 2.084 50 10 FECARM CC[C@@H](C(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O)S(=O)(=O)[O-] ZINC000005125679 204192865 /nfs/dbraw/zinc/19/28/65/204192865.db2.gz ODUWBNLPZPLFIZ-AWEZNQCLSA-N -1 0 373.386 2.067 50 10 FECARM COc1ccc(S(=O)(=O)[N-]c2sc3c(c2C(N)=O)CCC3)cc1 ZINC000006510603 204250990 /nfs/dbraw/zinc/25/09/90/204250990.db2.gz AUCGLDIPDRAFSM-UHFFFAOYSA-N -1 0 352.437 2.145 50 10 FECARM O=C(NC1CC1)c1ccccc1[N-]S(=O)(=O)c1cccc2nsnc21 ZINC000019079710 204668267 /nfs/dbraw/zinc/66/82/67/204668267.db2.gz FLSOHDALJKQKEX-UHFFFAOYSA-N -1 0 374.447 2.384 50 10 FECARM COc1ccccc1NC=C1C(=O)[N-]C(=O)N(c2ccc(F)cc2)C1=O ZINC000002892927 132384256 /nfs/dbraw/zinc/38/42/56/132384256.db2.gz JVYGHUCEQLSSAH-RAXLEYEMSA-N -1 0 355.325 2.413 50 10 FECARM COc1ccc(N2CCN(C(=O)Cc3ccccc3C(=O)[O-])CC2)cc1 ZINC000071282787 136138831 /nfs/dbraw/zinc/13/88/31/136138831.db2.gz QOMQXKMHGFQQIL-UHFFFAOYSA-N -1 0 354.406 2.285 50 10 FECARM COc1ccc(NC=C2C(=O)[N-]C(=O)N(Cc3cccs3)C2=O)cc1 ZINC000101267716 543026540 /nfs/dbraw/zinc/02/65/40/543026540.db2.gz ZYKBYMVWSFCXRR-NTEUORMPSA-N -1 0 357.391 2.331 50 10 FECARM COc1ccc(NC=C2C(=O)[N-]C(=O)N(c3ccccc3OC)C2=O)cc1 ZINC000002892680 536655227 /nfs/dbraw/zinc/65/52/27/536655227.db2.gz OFFCJEYHBBLBAY-KAMYIIQDSA-N -1 0 367.361 2.283 50 10 FECARM COc1ccccc1/C=C1/C(=O)[N-]C(=O)N(c2ccc3c(c2)OCO3)C1=O ZINC000000886162 536982316 /nfs/dbraw/zinc/98/23/16/536982316.db2.gz GHBAXBPSQSZGHS-JYRVWZFOSA-N -1 0 366.329 2.090 50 10 FECARM CC[C@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(O)c(OC)c2)SC1=S ZINC000006080784 206199092 /nfs/dbraw/zinc/19/90/92/206199092.db2.gz KKDNBOWDHVMEJU-SZJBZFAYSA-N -1 0 353.421 2.465 50 10 FECARM C[C@@H]1CCCCN1c1ccc(CNC(=O)c2c(C(=O)[O-])cnn2C)cc1 ZINC000020615000 524117241 /nfs/dbraw/zinc/11/72/41/524117241.db2.gz GXDAZCHOXHBEAI-CYBMUJFWSA-N -1 0 356.426 2.427 50 10 FECARM CC(C)(C)SCCNC=C1C(=O)[N-]C(=O)N(Cc2ccccc2)C1=O ZINC000106310047 670810740 /nfs/dbraw/zinc/81/07/40/670810740.db2.gz XUGXRVHQOGFRRW-KAMYIIQDSA-N -1 0 361.467 2.270 50 10 FECARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccccc3OC)C2=O)cc1 ZINC000004991298 539398458 /nfs/dbraw/zinc/39/84/58/539398458.db2.gz BRWITMPBHYAPHO-RVDMUPIBSA-N -1 0 352.346 2.370 50 10 FECARM COC(=O)c1ccc(NC=C2C(=O)[N-]C(=O)N(c3ccccc3)C2=O)cc1 ZINC000005798264 539417351 /nfs/dbraw/zinc/41/73/51/539417351.db2.gz SGZOSVIVBDGJKT-RVDMUPIBSA-N -1 0 365.345 2.052 50 10 FECARM COc1ccc(/C=C2/C(=O)[N-]C(=S)N(c3cccc(F)c3)C2=O)cc1O ZINC000015013566 539609337 /nfs/dbraw/zinc/60/93/37/539609337.db2.gz MDHSRDYBVXITEE-QPEQYQDCSA-N -1 0 372.377 2.371 50 10 FECARM COc1cc([N-]S(=O)(=O)c2ccccc2F)ccc1NS(C)(=O)=O ZINC000032088212 539928944 /nfs/dbraw/zinc/92/89/44/539928944.db2.gz OINZTGMGXLXMMK-UHFFFAOYSA-N -1 0 374.415 2.007 50 10 FECARM COc1cccc(/C=C2/SC(=S)N([C@@H](C)C(=O)[O-])C2=O)c1OC ZINC000012438398 206290236 /nfs/dbraw/zinc/29/02/36/206290236.db2.gz LULKDCUHINDVKH-LBTPYSACSA-N -1 0 353.421 2.378 50 10 FECARM COc1cccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(O)c(OC)c3)C2=O)c1 ZINC000005043803 132256172 /nfs/dbraw/zinc/25/61/72/132256172.db2.gz NBHPYQZJVVFLJX-ZSOIEALJSA-N -1 0 368.345 2.076 50 10 FECARM COc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)cc1O ZINC000001149693 536597572 /nfs/dbraw/zinc/59/75/72/536597572.db2.gz OXPUWLGQWWZOBN-MDWZMJQESA-N -1 0 372.377 2.371 50 10 FECARM O=C1[N-]C(=O)N(c2ccccc2)C(=O)C1=CNc1ccccc1[N+](=O)[O-] ZINC000005616818 539413708 /nfs/dbraw/zinc/41/37/08/539413708.db2.gz LHJJUWAYXVQGLR-ZRDIBKRKSA-N -1 0 352.306 2.174 50 10 FECARM O=C([O-])Cn1cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)c2ccccc21 ZINC000012376654 539557135 /nfs/dbraw/zinc/55/71/35/539557135.db2.gz OGFPIOFDEKLQHV-MHWRWJLKSA-N -1 0 361.357 2.187 50 10 FECARM CCOc1cc(/C=C2\SC(=S)N([C@H](C)C(=O)[O-])C2=O)ccc1O ZINC000013576641 539588419 /nfs/dbraw/zinc/58/84/19/539588419.db2.gz SNOSLJVEJGIIQG-HLPMDPMVSA-N -1 0 353.421 2.465 50 10 FECARM COc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3)C2=O)c(OC)c1 ZINC000022107383 539691176 /nfs/dbraw/zinc/69/11/76/539691176.db2.gz FSCRUHIBNVEGKN-XNTDXEJSSA-N -1 0 352.346 2.370 50 10 FECARM Cc1ccc2[nH]c(=O)c(/C=C3\SC(=S)N(CC(=O)[O-])C3=O)cc2c1 ZINC000001464155 204009462 /nfs/dbraw/zinc/00/94/62/204009462.db2.gz OIWFAZSHCOALDX-SDQBBNPISA-N -1 0 360.416 2.122 50 10 FECARM CSCC[C@H](C(=O)[O-])N1C(=O)/C(=C\c2ccncc2)SC1=S ZINC000005846092 204226800 /nfs/dbraw/zinc/22/68/00/204226800.db2.gz VWFQQYPZLQVCJJ-MXBGMFSPSA-N -1 0 354.478 2.489 50 10 FECARM CC(=O)N1N=C(c2ccccc2[N+](=O)[O-])O[C@@H]1c1cc([N+](=O)[O-])ccc1[O-] ZINC000020946058 204740798 /nfs/dbraw/zinc/74/07/98/204740798.db2.gz YHVKHTSKDGHGLZ-MRXNPFEDSA-N -1 0 372.293 2.448 50 10 FECARM CC(=O)N(C)c1ccc([N-]S(=O)(=O)c2cccc3nsnc32)cc1 ZINC000006706639 206242791 /nfs/dbraw/zinc/24/27/91/206242791.db2.gz OQPIOGMXIYNWIF-UHFFFAOYSA-N -1 0 362.436 2.475 50 10 FECARM O=C1[N-]C(=S)N(c2ccc(F)cc2)C(=O)/C1=C/c1ccc2c(c1)OCO2 ZINC000001213542 132381151 /nfs/dbraw/zinc/38/11/51/132381151.db2.gz QYVDCJXFYUVUGI-NTUHNPAUSA-N -1 0 370.361 2.386 50 10 FECARM COC(=O)c1ccccc1NC=C1C(=O)[N-]C(=O)N(c2ccccc2)C1=O ZINC000100713249 536818212 /nfs/dbraw/zinc/81/82/12/536818212.db2.gz QBAOEAVDZSMISY-KAMYIIQDSA-N -1 0 365.345 2.052 50 10 FECARM O=C1[N-]C(=O)N(c2ccccc2)C(=O)C1=CNc1ccc([N+](=O)[O-])cc1 ZINC000005061790 539400888 /nfs/dbraw/zinc/40/08/88/539400888.db2.gz NFCVKPXBKXLFJK-GXDHUFHOSA-N -1 0 352.306 2.174 50 10 FECARM CSc1ncc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cn1 ZINC000012731433 539571018 /nfs/dbraw/zinc/57/10/18/539571018.db2.gz KGPYBXICJRCAHH-QPEQYQDCSA-N -1 0 354.391 2.173 50 10 FECARM COC(=O)[C@H](C)N1C(=O)/C(=C/c2ccc([O-])c([N+](=O)[O-])c2)SC1=S ZINC000016711911 539635812 /nfs/dbraw/zinc/63/58/12/539635812.db2.gz SEYRALOSZSLTAC-KSRYWAHESA-N -1 0 368.392 2.063 50 10 FECARM O=C1[N-]C(=O)N(c2ccccc2)C(=O)C1=CNc1ccccc1[N+](=O)[O-] ZINC000100638474 132233165 /nfs/dbraw/zinc/23/31/65/132233165.db2.gz LHJJUWAYXVQGLR-BENRWUELSA-N -1 0 352.306 2.174 50 10 FECARM CC1CCN(c2ccc(CNC(=O)c3nn(C)cc3C(=O)[O-])cc2)CC1 ZINC000020614941 132267533 /nfs/dbraw/zinc/26/75/33/132267533.db2.gz YORUZKYVRKUOAG-UHFFFAOYSA-N -1 0 356.426 2.285 50 10 FECARM COc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)ccc1O ZINC000001201341 132380952 /nfs/dbraw/zinc/38/09/52/132380952.db2.gz VOCYPJOMHFBTPA-MDWZMJQESA-N -1 0 372.377 2.371 50 10 FECARM CC(C)[C@H](C(=O)[O-])N1C(=O)/C(=C2/C(=O)Nc3ccccc32)SC1=S ZINC000001235882 539339994 /nfs/dbraw/zinc/33/99/94/539339994.db2.gz IVAGRMBXBDRWGL-JPQYHBGPSA-N -1 0 362.432 2.319 50 10 FECARM COc1cc(/C=C2/C(=O)[N-]C(=O)N(Cc3ccc(F)cc3)C2=O)ccc1O ZINC000015659301 539621251 /nfs/dbraw/zinc/62/12/51/539621251.db2.gz DNQKMVGMEMHWFK-ZSOIEALJSA-N -1 0 370.336 2.202 50 10 FECARM COc1ccc(CN2C(=O)[N-]C(=O)/C(=C/c3ccc(F)cc3)C2=O)cc1 ZINC000004844219 204169201 /nfs/dbraw/zinc/16/92/01/204169201.db2.gz ULEAHZRFUXGMDE-YBEGLDIGSA-N -1 0 354.337 2.496 50 10 FECARM COc1ccc(/C=C2\SC(=S)N(CCC(=O)[O-])C2=O)cc1OC ZINC000012504551 204468266 /nfs/dbraw/zinc/46/82/66/204468266.db2.gz IBDHCVUFAXGTLT-WQLSENKSSA-N -1 0 353.421 2.380 50 10 FECARM CCOc1ccc2ccc(OCC)c(C=C3C(=O)[N-]C(=O)NC3=O)c2c1 ZINC000005112902 206239293 /nfs/dbraw/zinc/23/92/93/206239293.db2.gz XRBVTFWFSLKUMH-UHFFFAOYSA-N -1 0 354.362 2.387 50 10 FECARM COc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccccc3)C2=O)ccc1O ZINC000001225798 132381372 /nfs/dbraw/zinc/38/13/72/132381372.db2.gz OLHYRNAWSVFKTH-LCYFTJDESA-N -1 0 354.387 2.232 50 10 FECARM CCOC(=O)c1ccc(N2[N-]C(=O)/C(=C/c3ccc(C=O)cc3)C2=O)cc1 ZINC000005009745 539399513 /nfs/dbraw/zinc/39/95/13/539399513.db2.gz OPDXGUBLOZRTNF-BOPFTXTBSA-N -1 0 364.357 2.137 50 10 FECARM CCOc1ccccc1N1C(=O)[N-]C(=O)C(=CNN2CCCCCC2)C1=O ZINC000005046108 539400981 /nfs/dbraw/zinc/40/09/81/539400981.db2.gz OEUPNBWZUFOENQ-BUHFOSPRSA-N -1 0 372.425 2.137 50 10 FECARM COc1cc(C)c(/C=C2/C(=O)[N-]C(=O)N(C3CCCC3)C2=O)cc1OC ZINC000013546914 539587483 /nfs/dbraw/zinc/58/74/83/539587483.db2.gz MUIQLMHKYMTGGE-ZROIWOOFSA-N -1 0 358.394 2.417 50 10 FECARM O=C1[N-]C(=O)C(=CN=c2[nH]c3c(cc(Cl)cc3Cl)s2)C(=O)N1 ZINC000013999611 539593325 /nfs/dbraw/zinc/59/33/25/539593325.db2.gz CCXIBQRUCRTMQA-UHFFFAOYSA-N -1 0 357.178 2.265 50 10 FECARM COc1cc(C=C2C(=O)[N-]C(=O)N(Cc3ccc(F)cc3)C2=O)ccc1O ZINC000016996422 539638336 /nfs/dbraw/zinc/63/83/36/539638336.db2.gz DNQKMVGMEMHWFK-RIYZIHGNSA-N -1 0 370.336 2.406 50 10 FECARM NC(=O)CN1c2ccccc2C(=O)N[C@H]1c1cc(Cl)cc(Cl)c1[O-] ZINC000032907226 539958885 /nfs/dbraw/zinc/95/88/85/539958885.db2.gz CZUKNEADEAXSCE-OAHLLOKOSA-N -1 0 366.204 2.433 50 10 FECARM O=C([O-])CCN1C(=O)/C(=C2/C(=O)Nc3ccc(Cl)cc32)SC1=S ZINC000072414735 541808133 /nfs/dbraw/zinc/80/81/33/541808133.db2.gz VISHSGZPGQKEFX-KHPPLWFESA-N -1 0 368.823 2.338 50 10 in-vitro FECARM COc1ccc(/C=C2\SC(=S)N([C@H](C)C(=O)[O-])C2=O)cc1OC ZINC000001220082 203995030 /nfs/dbraw/zinc/99/50/30/203995030.db2.gz YFZZDFALGOBYBL-HLPMDPMVSA-N -1 0 353.421 2.378 50 10 FECARM CCOc1ccc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)cc1OC ZINC000001476218 204008993 /nfs/dbraw/zinc/00/89/93/204008993.db2.gz FMZCKMVNZDGWKM-KPKJPENVSA-N -1 0 353.421 2.380 50 10 FECARM O=C([O-])CN1C(=O)/C(=C\c2cc(Br)ccc2O)SC1=S ZINC000003155620 204080961 /nfs/dbraw/zinc/08/09/61/204080961.db2.gz BSZLOMZFCOIGIW-RUDMXATFSA-N -1 0 374.237 2.441 50 10 FECARM CCCN1C(=O)c2ccc(C(=O)Nc3ccc(O)cc3C(=O)[O-])cc2C1=O ZINC000004825377 204166948 /nfs/dbraw/zinc/16/69/48/204166948.db2.gz FUTGISZXERMCMC-UHFFFAOYSA-N -1 0 368.345 2.349 50 10 FECARM CN(C)c1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccccc3O)C2=O)cc1 ZINC000000755198 132378310 /nfs/dbraw/zinc/37/83/10/132378310.db2.gz HYEXRLOGSDUECS-KAMYIIQDSA-N -1 0 351.362 2.125 50 10 FECARM O=C(Oc1cccc(C=C2C(=O)[N-]C(=O)NC2=O)c1)c1ccc(Cl)cc1 ZINC000001178278 539340265 /nfs/dbraw/zinc/34/02/65/539340265.db2.gz KSMGUZXVVKDMIW-UHFFFAOYSA-N -1 0 370.748 2.309 50 10 FECARM CC[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(O)c(OC)c2)SC1=S ZINC000001828727 539343614 /nfs/dbraw/zinc/34/36/14/539343614.db2.gz KKDNBOWDHVMEJU-PPLKPFPSSA-N -1 0 353.421 2.465 50 10 FECARM COc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(F)c3)C2=O)cc1O ZINC000004689788 539390070 /nfs/dbraw/zinc/39/00/70/539390070.db2.gz MDHSRDYBVXITEE-NTUHNPAUSA-N -1 0 372.377 2.371 50 10 FECARM O=C(c1ccc([N-]S(=O)(=O)c2cccc3nonc32)cc1)N1CCCC1 ZINC000017076203 539639071 /nfs/dbraw/zinc/63/90/71/539639071.db2.gz RVXGLDQIVJHEHE-UHFFFAOYSA-N -1 0 372.406 2.260 50 10 FECARM CC[C@@H](NC(=O)c1ccc(/C=C2\SC(=S)N(C)C2=O)cc1)C(=O)[O-] ZINC000005374712 207097223 /nfs/dbraw/zinc/09/72/23/207097223.db2.gz WKPJSLLSRMWMPH-HQQGHWSLSA-N -1 0 364.448 2.111 50 10 FECARM O=C([O-])CN1C(=O)/C(=C\c2cccn2-c2ccc(O)cc2)SC1=S ZINC000002233944 539347048 /nfs/dbraw/zinc/34/70/48/539347048.db2.gz QHOOWJJSBZNLET-MDWZMJQESA-N -1 0 360.416 2.469 50 10 FECARM CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)[O-])cc1C2=O ZINC000003812842 539373474 /nfs/dbraw/zinc/37/34/74/539373474.db2.gz TYNLGDBUJLVSMA-UHFFFAOYSA-N -1 0 368.297 2.011 50 10 biogenic,world FECARM O=C1[N-]C(=O)N(CCC2=CCCCC2)C(=O)C1=CNNc1ccccc1 ZINC000009348889 539501452 /nfs/dbraw/zinc/50/14/52/539501452.db2.gz RFBAOUTWWCCJEL-SSZFMOIBSA-N -1 0 354.410 2.456 50 10 FECARM O=C([O-])CSCC(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O ZINC000015109893 539612462 /nfs/dbraw/zinc/61/24/62/539612462.db2.gz MIJQSSBPZJVMFP-UHFFFAOYSA-N -1 0 355.371 2.218 50 10 FECARM CCC[C@@H](C(=O)[O-])N1C(=O)/C(=C2/C(=O)Nc3ccccc32)SC1=S ZINC000016789988 539636392 /nfs/dbraw/zinc/63/63/92/539636392.db2.gz MTRYWBAIIMGWGI-OQDIYGIBSA-N -1 0 362.432 2.463 50 10 FECARM CCc1ccc(/C=C2\SC(=S)N(CCS(=O)(=O)[O-])C2=O)cc1 ZINC000016688878 539635695 /nfs/dbraw/zinc/63/56/95/539635695.db2.gz KSZWNNFXNYQMBS-XFXZXTDPSA-N -1 0 357.478 2.338 50 10 FECARM Cc1ccc(NC=C2C(=O)NN=C2c2c([O-])c3ccccc3n(C)c2=O)cc1 ZINC000100261053 209212616 /nfs/dbraw/zinc/21/26/16/209212616.db2.gz URZNMKCXZBCOMF-PTNGSMBKSA-N -1 0 374.400 2.382 50 10 FECARM COc1cc(C(=O)NCc2cc([N+](=O)[O-])ccc2[O-])cc(OC)c1OC ZINC000035325360 208122778 /nfs/dbraw/zinc/12/27/78/208122778.db2.gz QSZJTEBIJVAQTN-UHFFFAOYSA-N -1 0 362.338 2.256 50 10 FECARM O=C1[N-]C(=O)N(c2ccc(O)cc2)C(=O)/C1=C/c1ccc(O)c(Cl)c1 ZINC000001174878 132380683 /nfs/dbraw/zinc/38/06/83/132380683.db2.gz WZKSRVSOUBFNGD-KPKJPENVSA-N -1 0 358.737 2.418 50 10 FECARM CCN1C(=O)/C(=C/c2ccc(OCC(=O)[O-])c(OC)c2)SC1=S ZINC000002121696 539344605 /nfs/dbraw/zinc/34/46/05/539344605.db2.gz DUAWSFPBSIPYGT-GHXNOFRVSA-N -1 0 353.421 2.380 50 10 FECARM COc1ccc(/C=C2/C(=O)[N-]C(=O)N(C3CCCC3)C2=O)c(OC)c1OC ZINC000013546924 539587430 /nfs/dbraw/zinc/58/74/30/539587430.db2.gz LEOLGDYFNZRPQO-RAXLEYEMSA-N -1 0 374.393 2.117 50 10 FECARM COc1ccc(/C=C2/SC(=S)N([C@H](C)C(=O)[O-])C2=O)c(OC)c1 ZINC000026771507 539793437 /nfs/dbraw/zinc/79/34/37/539793437.db2.gz JNAIAPSKWQGYMF-OPYOOOJUSA-N -1 0 353.421 2.378 50 10 FECARM CCOC(=O)c1ccc(-n2c(C)cc(/C=C3\NC(=O)[N-]C3=O)c2C)cc1 ZINC000013616244 220079198 /nfs/dbraw/zinc/07/91/98/220079198.db2.gz CBVIOULWOANZLY-YBEGLDIGSA-N -1 0 353.378 2.451 50 10 FECARM O=C1[N-]C(=O)N(c2ccccc2)C(=O)C1=CNc1ccc([N+](=O)[O-])cc1 ZINC000100640333 132233092 /nfs/dbraw/zinc/23/30/92/132233092.db2.gz NFCVKPXBKXLFJK-UVTDQMKNSA-N -1 0 352.306 2.174 50 10 FECARM COc1ccc(/C=C2\SC(=S)N([C@@H](C)C(=O)[O-])C2=O)c(OC)c1 ZINC000001189724 539339989 /nfs/dbraw/zinc/33/99/89/539339989.db2.gz JNAIAPSKWQGYMF-QJZKUFFDSA-N -1 0 353.421 2.378 50 10 FECARM COc1cc(/C=C2\SC(=S)N(CCCC(=O)[O-])C2=O)ccc1O ZINC000013343517 539586752 /nfs/dbraw/zinc/58/67/52/539586752.db2.gz NCVDAJHILFPBPY-WQLSENKSSA-N -1 0 353.421 2.467 50 10 FECARM COc1cc(/C=C2/C(=O)[N-]C(=O)N(C3CCCCC3)C2=O)cc(OC)c1O ZINC000013773545 539591448 /nfs/dbraw/zinc/59/14/48/539591448.db2.gz MOHSTXXHCFRVMG-JYRVWZFOSA-N -1 0 374.393 2.204 50 10 FECARM COc1cccc(/C=C2/C(=O)[N-]C(=O)N(c3cccc(C)c3)C2=O)c1O ZINC000015723107 539622329 /nfs/dbraw/zinc/62/23/29/539622329.db2.gz CEKRVLMKUYHSKU-UVTDQMKNSA-N -1 0 352.346 2.376 50 10 FECARM COc1ccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(F)cc3)C2=O)cc1 ZINC000017027999 539638664 /nfs/dbraw/zinc/63/86/64/539638664.db2.gz AEAAUXIBQWKFQR-GDNBJRDFSA-N -1 0 355.325 2.413 50 10 FECARM COc1ccc(N2C(=O)C(=CNc3cccc(N)c3)C(=O)[N-]C2=S)cc1 ZINC000018206055 539647810 /nfs/dbraw/zinc/64/78/10/539647810.db2.gz ZADVNOWIKIHMGP-XNTDXEJSSA-N -1 0 368.418 2.021 50 10 FECARM COc1cc(/C=C2\SC(=S)N([C@@H](C)C(=O)[O-])C2=O)cc(OC)c1O ZINC000001800857 209392095 /nfs/dbraw/zinc/39/20/95/209392095.db2.gz LIWMOTODMOVWHO-KSRYWAHESA-N -1 0 369.420 2.084 50 10 FECARM CCOC(=O)c1cnc2c(N=Nc3cccc(OC)c3)c(=O)[n-]n2c1N ZINC000004666061 207034898 /nfs/dbraw/zinc/03/48/98/207034898.db2.gz SBEHXTUEGGFPJQ-FMQUCBEESA-N -1 0 356.342 2.206 50 10 FECARM COc1ccc(NC=C2C(=O)[N-]C(=S)N(c3ccccc3)C2=O)cc1 ZINC000003005607 536655861 /nfs/dbraw/zinc/65/58/61/536655861.db2.gz APUMJPMIBLFJHG-RVDMUPIBSA-N -1 0 353.403 2.439 50 10 FECARM Cc1ccc(N2C(=O)/C(=C\c3ccccc3O)C(=O)[N-]C2=S)c(O)c1 ZINC000210991246 548666902 /nfs/dbraw/zinc/66/69/02/548666902.db2.gz NQBGCTUKNJVEAL-XFXZXTDPSA-N -1 0 354.387 2.238 50 10 FECARM CC(C)[C@@H](C(=O)[O-])N1C(=O)/C(=C2/C(=O)Nc3ccccc32)SC1=S ZINC000001235880 539339621 /nfs/dbraw/zinc/33/96/21/539339621.db2.gz IVAGRMBXBDRWGL-NIANNCQZSA-N -1 0 362.432 2.319 50 10 FECARM Cc1ccc(N2C(=O)[N-]C(=O)C(=CNc3cccc(N)c3)C2=O)cc1C ZINC000005740032 539416588 /nfs/dbraw/zinc/41/65/88/539416588.db2.gz ZRJGDBKBPWDHIK-MHWRWJLKSA-N -1 0 350.378 2.464 50 10 FECARM CCOc1ccccc1N1C(=O)[N-]C(=O)C(=CNN2CCCCC2)C1=O ZINC000006784212 539437466 /nfs/dbraw/zinc/43/74/66/539437466.db2.gz ASNSIYFJACYENW-SEYXRHQNSA-N -1 0 358.398 2.383 50 10 FECARM COC(=O)[C@@H](C)N1C(=O)/C(=C/c2ccc([O-])c([N+](=O)[O-])c2)SC1=S ZINC000016711908 539635854 /nfs/dbraw/zinc/63/58/54/539635854.db2.gz SEYRALOSZSLTAC-KLDHPSGWSA-N -1 0 368.392 2.063 50 10 FECARM CC1CCN(c2ccc(CNC(=O)c3c(C(=O)[O-])cnn3C)cc2)CC1 ZINC000020615017 539676908 /nfs/dbraw/zinc/67/69/08/539676908.db2.gz IYQWNOSHOBCSDP-UHFFFAOYSA-N -1 0 356.426 2.285 50 10 FECARM O=C1/C(=C/c2ccc(Cl)cc2)SC(=S)N1CCS(=O)(=O)[O-] ZINC000002824608 206938053 /nfs/dbraw/zinc/93/80/53/206938053.db2.gz NUEKYIREMDLXIV-YFHOEESVSA-N -1 0 363.869 2.429 50 10 FECARM CCOC(=O)c1ccc(N2[N-]C(=O)/C(=C/c3ccc(O)cc3)C2=O)cc1 ZINC000005009925 207071471 /nfs/dbraw/zinc/07/14/71/207071471.db2.gz NZXSGALZXYZUSH-WJDWOHSUSA-N -1 0 352.346 2.030 50 10 FECARM O=C([O-])Cn1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c2ccccc21 ZINC000005123899 207081230 /nfs/dbraw/zinc/08/12/30/207081230.db2.gz OGFPIOFDEKLQHV-YBEGLDIGSA-N -1 0 361.357 2.187 50 10 FECARM C=C(c1ccc(F)cc1)C1SC(=S)N(CCS(=O)(=O)[O-])C1=O ZINC000005372367 539409462 /nfs/dbraw/zinc/40/94/62/539409462.db2.gz FRJHHBQTGXYQFF-DHZHZOJOSA-N -1 0 361.441 2.305 50 10 FECARM Cc1cccc(N2C(=O)[N-]C(=O)C(=CNc3ccc4c(c3)OCO4)C2=O)c1 ZINC000016662471 539635320 /nfs/dbraw/zinc/63/53/20/539635320.db2.gz UEUYSDXOODRJPZ-ZROIWOOFSA-N -1 0 365.345 2.303 50 10 FECARM COc1ccc(/C=C2/SC(=S)N([C@@H](C)C(=O)[O-])C2=O)c(OC)c1 ZINC000026771506 539793311 /nfs/dbraw/zinc/79/33/11/539793311.db2.gz JNAIAPSKWQGYMF-UGZWPXFQSA-N -1 0 353.421 2.378 50 10 FECARM CCOc1cc2c(cc1/C=C1/C(=O)[N-]N(c3ccccc3)C1=O)OCO2 ZINC000004815337 207051725 /nfs/dbraw/zinc/05/17/25/207051725.db2.gz UYMHVXYDTPRKCV-ZSOIEALJSA-N -1 0 352.346 2.275 50 10 FECARM O=C1[N-]C(=S)N(c2ccc(F)cc2)C(=O)C1=CNCc1ccc(F)cc1 ZINC000002892869 132384311 /nfs/dbraw/zinc/38/43/11/132384311.db2.gz JHYORHOKVUVVHM-GDNBJRDFSA-N -1 0 373.384 2.386 50 10 FECARM COc1cccc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3)C2=O)c1OC ZINC000001085302 537078205 /nfs/dbraw/zinc/07/82/05/537078205.db2.gz GPFFMRJBQOQJPA-SDNWHVSQSA-N -1 0 352.346 2.370 50 10 FECARM CC/C(C)=C1\C(=O)[N-]N(c2ccc(I)cc2)C1=O ZINC000000824593 539334325 /nfs/dbraw/zinc/33/43/25/539334325.db2.gz ITQYGYQVGRSENS-DHZHZOJOSA-N -1 0 356.163 2.396 50 10 FECARM COc1cc(C=C2C(=O)[N-]C(=O)NC2=O)ccc1OCc1ccccc1 ZINC000003208894 539361024 /nfs/dbraw/zinc/36/10/24/539361024.db2.gz IXHLBDPSFLWTFZ-UHFFFAOYSA-N -1 0 352.346 2.024 50 10 FECARM CC1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)C1=CNc1ccccc1Cl ZINC000101468577 209226116 /nfs/dbraw/zinc/22/61/16/209226116.db2.gz WXRBJIMGZAPWLO-OYGDSYQHSA-N -1 0 353.831 2.041 50 10 FECARM COc1ccccc1NC=C1C(=O)[N-]C(=O)N(Cc2ccc(F)cc2)C1=O ZINC000100401362 209213692 /nfs/dbraw/zinc/21/36/92/209213692.db2.gz XBSOXRDESFHUQQ-UVTDQMKNSA-N -1 0 369.352 2.409 50 10 FECARM CCOC(=O)c1ccc(N2[N-]C(=O)/C(=C\c3cc(C)[nH]c3C)C2=O)cc1 ZINC000096234415 209142321 /nfs/dbraw/zinc/14/23/21/209142321.db2.gz KBSMRKSLCGYUDF-MHWRWJLKSA-N -1 0 353.378 2.270 50 10 FECARM COc1ccc(OC)c(/C=C2\SC(=S)N([C@@H](C)C(=O)[O-])C2=O)c1 ZINC000000967040 206850720 /nfs/dbraw/zinc/85/07/20/206850720.db2.gz ISEDECUOEPIKHD-VQLBTBKJSA-N -1 0 353.421 2.378 50 10 FECARM Cc1cccc(N2C(=O)[N-]C(=O)C(=CNc3ccccc3[N+](=O)[O-])C2=O)c1 ZINC000095471489 132211424 /nfs/dbraw/zinc/21/14/24/132211424.db2.gz DOFCRVBDLZRCHR-RAXLEYEMSA-N -1 0 366.333 2.482 50 10 FECARM CC(=O)Nc1cccc(NC=C2C(=O)[N-]C(=O)N(c3ccccc3)C2=O)c1 ZINC000059922804 534753639 /nfs/dbraw/zinc/75/36/39/534753639.db2.gz BGRGXMDDZWJWSG-WJDWOHSUSA-N -1 0 364.361 2.224 50 10 FECARM CC(=O)c1cc(C)n(-c2ccc(C(=O)N[C@@H](C)c3n[nH]c(=O)[n-]3)cc2)c1C ZINC000217189691 548679777 /nfs/dbraw/zinc/67/97/77/548679777.db2.gz SZRNWZKATALQRR-NSHDSACASA-N -1 0 367.409 2.199 50 10 FECARM O=C1CSC(=S)N1c1ccc(S(=O)(=O)[N-]c2nccs2)cc1 ZINC000585152380 571235240 /nfs/dbraw/zinc/23/52/40/571235240.db2.gz WNCDXIMYEJIQCT-UHFFFAOYSA-N -1 0 371.490 2.309 50 10 FECARM O=C([N-]S(=O)(=O)c1ccc(/N=N/N2CCOCC2)cc1)c1ccccc1 ZINC000000866375 539334690 /nfs/dbraw/zinc/33/46/90/539334690.db2.gz ZWEMMLZKFKDXCL-CZIZESTLSA-N -1 0 374.422 2.136 50 10 FECARM O=C(Oc1ccc(C=C2C(=O)[N-]C(=O)NC2=O)cc1)c1ccc(Cl)cc1 ZINC000002950282 539356494 /nfs/dbraw/zinc/35/64/94/539356494.db2.gz ZQWRXWDDUSKASY-UHFFFAOYSA-N -1 0 370.748 2.309 50 10 FECARM COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)ccc1O ZINC000013635243 539589648 /nfs/dbraw/zinc/58/96/48/539589648.db2.gz LBNAOZUAVXVSMP-ZROIWOOFSA-N -1 0 352.346 2.376 50 10 FECARM COc1ccc(OC)c(/C=C2\SC(=S)N(CCC(=O)[O-])C2=O)c1 ZINC000013372533 539586969 /nfs/dbraw/zinc/58/69/69/539586969.db2.gz BSEGYGDDEWQDQV-WQLSENKSSA-N -1 0 353.421 2.380 50 10 FECARM COc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)ccc1OC(C)=O ZINC000016667327 539636065 /nfs/dbraw/zinc/63/60/65/539636065.db2.gz JMGONLFHAQXGRJ-GDNBJRDFSA-N -1 0 352.346 2.082 50 10 FECARM COc1ccc(OC)c(/C=C2/SC(=S)N(CCC(=O)[O-])C2=O)c1 ZINC000000967022 206850383 /nfs/dbraw/zinc/85/03/83/206850383.db2.gz BSEGYGDDEWQDQV-XYOKQWHBSA-N -1 0 353.421 2.380 50 10 FECARM CC(C)[C@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(O)c(O)c2)SC1=S ZINC000005346912 207095529 /nfs/dbraw/zinc/09/55/29/207095529.db2.gz XPTBCUSOMKPWCT-IGEMTJHASA-N -1 0 353.421 2.408 50 10 FECARM NC(=O)c1cc(C2=NNC(=NCCc3cccs3)SC2)ccc1O ZINC000011127933 207310190 /nfs/dbraw/zinc/31/01/90/207310190.db2.gz REYPECKCVHXJFX-UHFFFAOYSA-N -1 0 360.464 2.192 50 10 FECARM COc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(OC)c3)C2=O)cc1 ZINC000001193093 536597395 /nfs/dbraw/zinc/59/73/95/536597395.db2.gz YAAZFGGVQMALGU-MHWRWJLKSA-N -1 0 352.346 2.370 50 10 FECARM COc1cccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(O)c(OC)c3)C2=O)c1 ZINC000000722460 210266282 /nfs/dbraw/zinc/26/62/82/210266282.db2.gz NBHPYQZJVVFLJX-RIYZIHGNSA-N -1 0 368.345 2.076 50 10 FECARM O=C([O-])CN1C(=O)/C(=C/c2cc3c(cc2Cl)OCO3)SC1=S ZINC000003043984 539358653 /nfs/dbraw/zinc/35/86/53/539358653.db2.gz GYRKFVYJMREVDM-SGAXSIHGSA-N -1 0 357.796 2.355 50 10 FECARM O=C([O-])CN1C(=O)/C(=C\C=C\c2ccc([N+](=O)[O-])cc2)SC1=S ZINC000005214855 539405252 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FECARM COc1ccc(OC)c(/C=C2/SC(=S)N([C@@H](C)C(=O)[O-])C2=O)c1 ZINC000012438402 539560516 /nfs/dbraw/zinc/56/05/16/539560516.db2.gz ISEDECUOEPIKHD-OTIXFSKASA-N -1 0 353.421 2.378 50 10 FECARM COc1cc(/C=C2\C(=O)[N-]N(c3ccc(C)c(C)c3)C2=O)cc(OC)c1O ZINC000033339255 539974854 /nfs/dbraw/zinc/97/48/54/539974854.db2.gz OOSCOQISVSHIKY-OVCLIPMQSA-N -1 0 368.389 2.488 50 10 FECARM CCCCN1C(=O)[N-]C(=O)C(=CNCCc2c[nH]c3ccccc23)C1=O ZINC000006072978 539421251 /nfs/dbraw/zinc/42/12/51/539421251.db2.gz XGZZFBYIOJQILD-QINSGFPZSA-N -1 0 354.410 2.062 50 10 FECARM COc1cc(/C=C2\C(=O)[N-]C(=O)N(C3CCCCC3)C2=O)cc(OC)c1O ZINC000009109794 539497608 /nfs/dbraw/zinc/49/76/08/539497608.db2.gz MOHSTXXHCFRVMG-MDWZMJQESA-N -1 0 374.393 2.204 50 10 FECARM COc1ccc(OC)c(/C=C2\SC(=S)N([C@H](C)C(=O)[O-])C2=O)c1 ZINC000000967042 219347436 /nfs/dbraw/zinc/34/74/36/219347436.db2.gz ISEDECUOEPIKHD-HLPMDPMVSA-N -1 0 353.421 2.378 50 10 FECARM COc1ccc2occ(/C=C3/C(=O)[N-]N(c4ccccc4)C3=O)c(=O)c2c1 ZINC000013541750 220071971 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Cc1ccc(N2C(=O)C(=CNCc3ccco3)C(=O)[N-]C2=S)cc1C ZINC000005691063 539414986 /nfs/dbraw/zinc/41/49/86/539414986.db2.gz SPJYLRRTYFEXLX-XNTDXEJSSA-N -1 0 355.419 2.318 50 10 FECARM CCN(CC)c1ccc(/C=C2/C(=O)[N-]C(=O)N(C[C@@H]3CCCO3)C2=O)cc1 ZINC000013124873 539584209 /nfs/dbraw/zinc/58/42/09/539584209.db2.gz JMMZNRHHHLCSTO-BQGMYUGNSA-N -1 0 371.437 2.174 50 10 FECARM COc1cc([N-]S(=O)(=O)c2cccc3nonc32)cc(OC)c1OC ZINC000017075040 539638932 /nfs/dbraw/zinc/63/89/32/539638932.db2.gz AHKZZQRCXOWGBH-UHFFFAOYSA-N -1 0 365.367 2.049 50 10 FECARM COc1ccc(N(CC(=O)[O-])CC(=O)NCCc2cccc(F)c2)cc1 ZINC000034926468 539978336 /nfs/dbraw/zinc/97/83/36/539978336.db2.gz UFMGEOFBTVNVHZ-UHFFFAOYSA-N -1 0 360.385 2.084 50 10 FECARM CN1C(=O)C(=Cc2ccc(-c3cccc(C(=O)[O-])c3)o2)C(=O)N(C)C1=S ZINC000004723736 204157869 /nfs/dbraw/zinc/15/78/69/204157869.db2.gz QWDHQBDDVPVNCH-UHFFFAOYSA-N -1 0 370.386 2.244 50 10 FECARM C=C(c1ccc(OC)cc1)C1SC(=S)N(CCS(=O)(=O)[O-])C1=O ZINC000005372361 206195096 /nfs/dbraw/zinc/19/50/96/206195096.db2.gz LSOVASKVZGFXFN-FMIVXFBMSA-N -1 0 373.477 2.174 50 10 FECARM COc1ccc(OC)c(N2C(=O)[N-]C(=O)C(=Cc3cccs3)C2=O)c1 ZINC000005092146 132256040 /nfs/dbraw/zinc/25/60/40/132256040.db2.gz ATGUXLPBNYPHHP-XFXZXTDPSA-N -1 0 358.375 2.432 50 10 FECARM CN(C)c1ccc(NC=C2C(=O)[N-]C(=O)N(c3ccccc3)C2=O)cc1 ZINC000002837268 132384219 /nfs/dbraw/zinc/38/42/19/132384219.db2.gz QVRKUYXXUWDPHX-VBKFSLOCSA-N -1 0 350.378 2.331 50 10 FECARM COc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)cc(OC)c1OC ZINC000000977275 539335829 /nfs/dbraw/zinc/33/58/29/539335829.db2.gz FCJYIEPERBLRNM-NTEUORMPSA-N -1 0 354.362 2.174 50 10 FECARM Cc1ccc(N2C(=O)[N-]C(=O)C(=CNCc3cccnc3)C2=O)cc1Cl ZINC000005740107 539416664 /nfs/dbraw/zinc/41/66/64/539416664.db2.gz XSUYYPNLORXWAT-GXDHUFHOSA-N -1 0 370.796 2.300 50 10 FECARM Cc1ccccc1N1C(=O)[N-]C(=O)C(=Cc2ccc3c(c2)OCCO3)C1=O ZINC000009324168 539501399 /nfs/dbraw/zinc/50/13/99/539501399.db2.gz HKMRBLYYMGTZIK-UVTDQMKNSA-N -1 0 364.357 2.433 50 10 FECARM Oc1ccc(C2=NNC(=NCc3ccc4c(c3)OCO4)SC2)c(O)c1 ZINC000013122395 539583566 /nfs/dbraw/zinc/58/35/66/539583566.db2.gz QMEJNVDKJDCDRO-UHFFFAOYSA-N -1 0 357.391 2.423 50 10 aggregator FECARM NC(=O)CN1c2ccccc2C(=O)N[C@@H]1c1cc(Cl)cc(Cl)c1[O-] ZINC000032907225 539958745 /nfs/dbraw/zinc/95/87/45/539958745.db2.gz CZUKNEADEAXSCE-HNNXBMFYSA-N -1 0 366.204 2.433 50 10 FECARM COc1ccccc1NC=C1C(=O)[N-]C(=O)N(Cc2ccc(F)cc2)C1=O ZINC000002892768 204066114 /nfs/dbraw/zinc/06/61/14/204066114.db2.gz XBSOXRDESFHUQQ-GXDHUFHOSA-N -1 0 369.352 2.409 50 10 FECARM O=c1[n-]n2c([nH]c3c(c2=O)CCCC3)c1N=Nc1ccc2c(c1)OCO2 ZINC000004649619 204151597 /nfs/dbraw/zinc/15/15/97/204151597.db2.gz YRDKRAPDUSHHNY-FMQUCBEESA-N -1 0 353.338 2.339 50 10 FECARM COc1cc(C=C2C(=O)[N-]C(=O)NC2=O)ccc1OCc1ccc(F)cc1 ZINC000004551378 204145310 /nfs/dbraw/zinc/14/53/10/204145310.db2.gz FXHYXGLNLMTFRF-UHFFFAOYSA-N -1 0 370.336 2.163 50 10 FECARM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(C)c3)C2=O)ccc1O ZINC000001192839 132381017 /nfs/dbraw/zinc/38/10/17/132381017.db2.gz PDEGQMNSDGDECU-NTEUORMPSA-N -1 0 352.346 2.376 50 10 FECARM Cn1c(=O)c(C2=NNC(=O)C2=CNc2ccccc2)c([O-])c2ccccc21 ZINC000100261087 543025000 /nfs/dbraw/zinc/02/50/00/543025000.db2.gz SICPSXGLDHGMGF-KAMYIIQDSA-N -1 0 360.373 2.074 50 10 FECARM CCOc1cc(/C=C2/SC(=S)N(CCC(=O)[O-])C2=O)ccc1O ZINC000000967012 539336162 /nfs/dbraw/zinc/33/61/62/539336162.db2.gz VULAOWDMCOHWSW-XYOKQWHBSA-N -1 0 353.421 2.467 50 10 FECARM O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C\c1ccc(O)c(O)c1 ZINC000004568555 539388190 /nfs/dbraw/zinc/38/81/90/539388190.db2.gz DCBWSCLMCVJGBP-GHXNOFRVSA-N -1 0 358.737 2.418 50 10 FECARM COc1ccccc1N1C(=O)/C(=C/c2ccc(O)cc2)C(=O)[N-]C1=S ZINC000004689288 539390653 /nfs/dbraw/zinc/39/06/53/539390653.db2.gz YQXJZPQHAGSIDR-JLHYYAGUSA-N -1 0 354.387 2.232 50 10 FECARM COC(=O)c1ccc(/C=C2\SC(=S)N(CCC(=O)[O-])C2=O)cc1 ZINC000013343403 539586484 /nfs/dbraw/zinc/58/64/84/539586484.db2.gz AWSDWAJDVYFTCG-FLIBITNWSA-N -1 0 351.405 2.149 50 10 FECARM COc1cccc(N2C(=O)[N-]C(=O)C(=CNc3ccccc3F)C2=O)c1 ZINC000017086471 539639171 /nfs/dbraw/zinc/63/91/71/539639171.db2.gz JDUFXSOBIQKYFB-RAXLEYEMSA-N -1 0 355.325 2.413 50 10 FECARM COc1ccc([N+](=O)[O-])cc1-c1ccc(C=C2C(=O)[N-]C(=O)NC2=O)o1 ZINC000004704626 204156912 /nfs/dbraw/zinc/15/69/12/204156912.db2.gz AWUCTWQRYYXBKR-UHFFFAOYSA-N -1 0 357.278 2.453 50 10 FECARM O=C1[N-]C(=O)N(c2cccc(Cl)c2)C(=O)/C1=C\c1ccc(O)cc1O ZINC000005568654 132304538 /nfs/dbraw/zinc/30/45/38/132304538.db2.gz RFHBXOGHTUUZGW-MLPAPPSSSA-N -1 0 358.737 2.418 50 10 FECARM COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccccc3F)C2=O)ccc1O ZINC000000711660 521945755 /nfs/dbraw/zinc/94/57/55/521945755.db2.gz CQAOIUKPSORVEY-FLIBITNWSA-N -1 0 356.309 2.206 50 10 FECARM CC[C@@H](C)NC=C1C(=O)[N-]C(=O)N(c2ccc(Br)cc2)C1=O ZINC000019595322 670029037 /nfs/dbraw/zinc/02/90/37/670029037.db2.gz SNOHFXDQKPFPAI-ZPBHHCQCSA-N -1 0 366.215 2.304 50 10 FECARM COC(=O)c1ccc(/C=C2/SC(=S)N([C@@H](C)C(=O)[O-])C2=O)cc1 ZINC000033373183 539974797 /nfs/dbraw/zinc/97/47/97/539974797.db2.gz RLCRWICJGCGKTD-LBTPYSACSA-N -1 0 351.405 2.148 50 10 FECARM CSCC[C@H](NC(=O)c1ccc(Cn2nc(C)cc2C)cc1)C(=O)[O-] ZINC000095352151 205725715 /nfs/dbraw/zinc/72/57/15/205725715.db2.gz QAXSEYIHVAWMKA-INIZCTEOSA-N -1 0 361.467 2.484 50 10 FECARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(N(C)C)cc3)C2=O)cc1 ZINC000001225708 132381262 /nfs/dbraw/zinc/38/12/62/132381262.db2.gz CXXOMHAKBZXEKQ-SFQUDFHCSA-N -1 0 365.389 2.428 50 10 FECARM O=C1NC(=S)NC(=O)C1=Cc1ccc(-c2cc([N+](=O)[O-])ccc2[O-])o1 ZINC000096439032 542999556 /nfs/dbraw/zinc/99/95/56/542999556.db2.gz HHZZFPFELRVODB-UHFFFAOYSA-N -1 0 359.319 2.315 50 10 FECARM O=C1[N-]C(=O)N(Cc2ccc(F)cc2)C(=O)C1=Cc1ccc(O)c(O)c1 ZINC000000986836 539337062 /nfs/dbraw/zinc/33/70/62/539337062.db2.gz LVVXYFRZYLBHLU-NTUHNPAUSA-N -1 0 356.309 2.103 50 10 FECARM COc1ccc(C=C2C(=O)[N-]C(=O)NC2=O)cc1OCc1ccccc1 ZINC000001188758 539340158 /nfs/dbraw/zinc/34/01/58/539340158.db2.gz PQVOKQCBWATCGD-UHFFFAOYSA-N -1 0 352.346 2.024 50 10 FECARM COc1cccc(N2C(=O)[N-]C(=O)C(=CNCc3ccccc3F)C2=O)c1 ZINC000005607728 539413813 /nfs/dbraw/zinc/41/38/13/539413813.db2.gz UOKYTSSZIYCJHC-PTNGSMBKSA-N -1 0 369.352 2.091 50 10 FECARM COC(=O)C1=C(C)N(C[C@@H]2CCCO2)C(=O)/C1=C\c1ccc(C(=O)[O-])cc1 ZINC000002174029 204028102 /nfs/dbraw/zinc/02/81/02/204028102.db2.gz BXYLTZUZKYRKJU-HEUOVEHFSA-N -1 0 371.389 2.236 50 10 FECARM COc1ccc(NNC=C2C(=O)[N-]C(=O)N(c3cccc(C)c3)C2=O)cc1 ZINC000004831998 132255150 /nfs/dbraw/zinc/25/51/50/132255150.db2.gz HFYFGGGSFVGHHP-WJDWOHSUSA-N -1 0 366.377 2.087 50 10 FECARM CN(C)c1cccc(NC=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)c1 ZINC000100401290 570556141 /nfs/dbraw/zinc/55/61/41/570556141.db2.gz VMSGYWKBROTNAY-WJDWOHSUSA-N -1 0 368.368 2.471 50 10 FECARM CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(O)c(O)c3)C2=O)cc1 ZINC000004729201 539391268 /nfs/dbraw/zinc/39/12/68/539391268.db2.gz KMQRGCIZIBYBOR-ZROIWOOFSA-N -1 0 368.345 2.163 50 10 FECARM CCOc1cc(/C=C2\SC(=S)N([C@@H](C)C(=O)[O-])C2=O)ccc1O ZINC000013576638 539588295 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FECARM NC(=O)c1c([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)sc2c1CCC2 ZINC000007716910 204304850 /nfs/dbraw/zinc/30/48/50/204304850.db2.gz QQLKFBUTIJPETD-UHFFFAOYSA-N -1 0 367.408 2.045 50 10 FECARM COC(=O)[C@H](C)N1C(=O)/C(=C\c2ccc([O-])c([N+](=O)[O-])c2)SC1=S ZINC000097475189 543012280 /nfs/dbraw/zinc/01/22/80/543012280.db2.gz SEYRALOSZSLTAC-KEXZDQNZSA-N -1 0 368.392 2.063 50 10 FECARM COc1ccc(/C=C2\C(=O)[N-]C(=O)N(Cc3ccccc3)C2=O)cc1OC ZINC000013633318 539589651 /nfs/dbraw/zinc/58/96/51/539589651.db2.gz FZPHYIHRPQRENA-XNTDXEJSSA-N -1 0 366.373 2.366 50 10 FECARM CCN1c2ccccc2/C(=C2\SC(=S)N(CCC(=O)[O-])C2=O)C1=O ZINC000001748094 204018818 /nfs/dbraw/zinc/01/88/18/204018818.db2.gz AHIQROHXIMRXMI-OUKQBFOZSA-N -1 0 362.432 2.099 50 10 FECARM COC(=O)c1ccc(/C=C2\SC(=S)N([C@@H](C)C(=O)[O-])C2=O)cc1 ZINC000001800342 204019657 /nfs/dbraw/zinc/01/96/57/204019657.db2.gz RLCRWICJGCGKTD-CLUBXZQOSA-N -1 0 351.405 2.148 50 10 FECARM Cc1ccc(OCCOc2ccccc2C=C2C(=O)[N-]C(=O)NC2=O)cc1 ZINC000002997164 204072740 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COc1ccc(NC=C2C(=O)[N-]C(=O)N(c3ccc(OC)cc3)C2=O)cc1 ZINC000100986997 536655354 /nfs/dbraw/zinc/65/53/54/536655354.db2.gz YUMXTNTUNSJUAB-WJDWOHSUSA-N -1 0 367.361 2.283 50 10 FECARM COc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3)C2=O)cc1OC ZINC000006659049 539432572 /nfs/dbraw/zinc/43/25/72/539432572.db2.gz XUXCCKKJHPZNBH-GXDHUFHOSA-N -1 0 352.346 2.370 50 10 FECARM COc1ccc(/C=C2\SC(=S)N(CCC(=O)[O-])C2=O)c(OC)c1 ZINC000013454383 539587842 /nfs/dbraw/zinc/58/78/42/539587842.db2.gz NEAMPKKAOZFQIX-GHXNOFRVSA-N -1 0 353.421 2.380 50 10 FECARM O=C(c1ccccc1)c1cc(Cl)ccc1NC=C1C(=O)[N-]C(=O)NC1=O ZINC000017029268 539638409 /nfs/dbraw/zinc/63/84/09/539638409.db2.gz FANSXNHNDDTLOJ-UHFFFAOYSA-N -1 0 369.764 2.233 50 10 FECARM COc1ccccc1CC(=O)c1ccc([O-])c(CN2CCOCC2)c1O ZINC000023135361 539707729 /nfs/dbraw/zinc/70/77/29/539707729.db2.gz AFHDTLYNHPFIOL-UHFFFAOYSA-N -1 0 357.406 2.364 50 10 FECARM O=C1/C(=C/c2c[nH]c3ccccc23)SC(=S)N1CCS(=O)(=O)[O-] ZINC000004291525 219561847 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ZINC000005648143 539414564 /nfs/dbraw/zinc/41/45/64/539414564.db2.gz MQVSKAFAEPYZOV-WJDWOHSUSA-N -1 0 353.353 2.391 50 10 FECARM O=C1[N-]N(c2ccc(F)c(Cl)c2)C(=O)/C1=C\c1ccc([N+](=O)[O-])o1 ZINC000005749522 539416510 /nfs/dbraw/zinc/41/65/10/539416510.db2.gz MSYMKEYWUWVZQY-TWGQIWQCSA-N -1 0 351.677 2.442 50 10 in-vitro FECARM CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccccc3)C2=O)ccc1O ZINC000016309500 539629854 /nfs/dbraw/zinc/62/98/54/539629854.db2.gz GGKLMKDQQJJQTQ-UVTDQMKNSA-N -1 0 352.346 2.457 50 10 FECARM CSCC[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2ccccn2)SC1=S ZINC000005477974 210623038 /nfs/dbraw/zinc/62/30/38/210623038.db2.gz ZOTRGBRZFLKMPB-DFYQSJSGSA-N -1 0 354.478 2.489 50 10 FECARM Cc1cccc2c1NC(=O)/C2=C1/SC(=S)N(CCCC(=O)[O-])C1=O ZINC000004722214 210556908 /nfs/dbraw/zinc/55/69/08/210556908.db2.gz HNFFUHYLXZQFRG-ACCUITESSA-N -1 0 362.432 2.383 50 10 FECARM COc1ccccc1NC=C1C(=O)[N-]C(=O)N(c2ccccc2F)C1=O ZINC000100296135 132232333 /nfs/dbraw/zinc/23/23/33/132232333.db2.gz 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CCC(=O)Oc1ccc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)cc1OC ZINC000000996245 219350943 /nfs/dbraw/zinc/35/09/43/219350943.db2.gz ONWOTPSZWGMRPP-RVDMUPIBSA-N -1 0 366.373 2.472 50 10 FECARM CCOC(=O)c1ccc(N2[N-]C(=O)/C(=C\c3ccc(O)cc3)C2=O)cc1 ZINC000001191961 210333295 /nfs/dbraw/zinc/33/32/95/210333295.db2.gz NZXSGALZXYZUSH-LFIBNONCSA-N -1 0 352.346 2.030 50 10 FECARM Cc1ccccc1NC=C1C(=O)NN=C1c1c([O-])c2ccccc2n(C)c1=O ZINC000100261015 222240636 /nfs/dbraw/zinc/24/06/36/222240636.db2.gz WDTUNJKUQRVDCQ-KAMYIIQDSA-N -1 0 374.400 2.382 50 10 FECARM O=C(Oc1ccc(C=C2C(=O)[N-]C(=O)NC2=O)cc1)c1ccccc1Cl ZINC000001120973 263142812 /nfs/dbraw/zinc/14/28/12/263142812.db2.gz VGCNWVAVOGFSAC-UHFFFAOYSA-N -1 0 370.748 2.309 50 10 FECARM CSc1ncc(/C=C2/C(=O)[N-]C(=O)N(c3cccc(F)c3)C2=O)cn1 ZINC000015856546 670014118 /nfs/dbraw/zinc/01/41/18/670014118.db2.gz UGKVBYBYYXUFEW-XGICHPGQSA-N -1 0 358.354 2.004 50 10 FECARM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc4c(c3)OCO4)C2=O)cc1 ZINC000005043731 539400205 /nfs/dbraw/zinc/40/02/05/539400205.db2.gz WXCPVQPBCWENCR-ZSOIEALJSA-N -1 0 350.330 2.390 50 10 FECARM O=C1[N-]C(=S)N(c2ccccc2F)C(=O)C1=CNCc1cccs1 ZINC000005595953 539414154 /nfs/dbraw/zinc/41/41/54/539414154.db2.gz IUHNTOVQQVNMOG-PKNBQFBNSA-N -1 0 361.423 2.309 50 10 FECARM CC12CN3CC(C)(CN(C1)C3c1ccc(Br)cc1[O-])C2=O ZINC000019320423 211214181 /nfs/dbraw/zinc/21/41/81/211214181.db2.gz XGRWQISUXPKLRV-UHFFFAOYSA-N -1 0 351.244 2.380 50 10 FECARM O=C1[N-]C(=O)C(=Cc2ccc(Sc3nc4ccccc4[nH]3)o2)C(=O)N1 ZINC000002872920 210434176 /nfs/dbraw/zinc/43/41/76/210434176.db2.gz OCOJRWXBHAHGMM-UHFFFAOYSA-N -1 0 354.347 2.057 50 10 FECARM Cc1ccccc1N1C(=O)[N-]C(=O)C(=Cc2ccc3c(c2)OCO3)C1=O ZINC000001065857 132379911 /nfs/dbraw/zinc/37/99/11/132379911.db2.gz YBKMZHQHBYBMJF-MDWZMJQESA-N -1 0 350.330 2.390 50 10 biogenic,in-vitro FECARM CC(=Nc1ccc(S(N)(=O)=O)cc1)c1c(C)[n-]n(-c2ccccc2)c1=O ZINC000100423077 222244294 /nfs/dbraw/zinc/24/42/94/222244294.db2.gz UTQRNKZIQZMZCJ-ATVHPVEESA-N -1 0 370.434 2.443 50 10 FECARM CC(=O)c1cc(C)n(-c2ccc(C(=O)N[C@H](C)c3n[nH]c(=O)[n-]3)cc2)c1C ZINC000217189698 548680025 /nfs/dbraw/zinc/68/00/25/548680025.db2.gz SZRNWZKATALQRR-LLVKDONJSA-N -1 0 367.409 2.199 50 10 FECARM CN(C)c1ncc(C=C2C(=O)NC(=S)N(C3CCCCC3)C2=O)cn1 ZINC000001152836 669943562 /nfs/dbraw/zinc/94/35/62/669943562.db2.gz QUXXIHWEMONHOM-MDWZMJQESA-N -1 0 359.455 2.342 50 10 FECARM CC[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S ZINC000004357088 539382296 /nfs/dbraw/zinc/38/22/96/539382296.db2.gz WGXWDQBAQSRVGP-TXEUWIOXSA-N -1 0 351.405 2.480 50 10 FECARM CN1C(=O)C(=Cc2ccc(-c3cccc(C(=O)[O-])c3)o2)C(=O)N(C)C1=O ZINC000004474164 539384521 /nfs/dbraw/zinc/38/45/21/539384521.db2.gz GQKJMTXUVQLZND-UHFFFAOYSA-N -1 0 354.318 2.079 50 10 FECARM CCOC(=O)c1ccc(N2[N-]C(=O)/C(=C/c3ccccc3O)C2=O)cc1 ZINC000004461476 539384655 /nfs/dbraw/zinc/38/46/55/539384655.db2.gz LPRFWTGTGXAHPR-PTNGSMBKSA-N -1 0 352.346 2.030 50 10 FECARM O=C(Cc1cnn(-c2ccccc2)c1)NCc1cc([N+](=O)[O-])ccc1[O-] ZINC000032899930 539957774 /nfs/dbraw/zinc/95/77/74/539957774.db2.gz PMXVNKWNXVYVFY-UHFFFAOYSA-N -1 0 352.350 2.345 50 10 FECARM O=C([O-])CN1C(=O)/C(=C/C=C/c2ccccc2[N+](=O)[O-])SC1=S ZINC000013773891 220093539 /nfs/dbraw/zinc/09/35/39/220093539.db2.gz FBDQKRAWGRTSAE-PGACXJNKSA-N -1 0 350.377 2.437 50 10 FECARM COc1ccc(/C=C2/SC(=S)N([C@@H](C)C(=O)[O-])C2=O)cc1OC ZINC000014671678 220129099 /nfs/dbraw/zinc/12/90/99/220129099.db2.gz YFZZDFALGOBYBL-OTIXFSKASA-N -1 0 353.421 2.378 50 10 FECARM COc1ccc(/C=C2/SC(=S)N([C@H](C)C(=O)[O-])C2=O)cc1OC ZINC000014671679 220129422 /nfs/dbraw/zinc/12/94/22/220129422.db2.gz YFZZDFALGOBYBL-LQGZHCLWSA-N -1 0 353.421 2.378 50 10 FECARM Cc1cc(/C=C2\C(=O)[N-]C(=O)N(C)C2=O)c(C)n1-c1ccc(N(C)C)cc1 ZINC000013371816 211031700 /nfs/dbraw/zinc/03/17/00/211031700.db2.gz QLJHZCSLUGPSDP-GZTJUZNOSA-N -1 0 366.421 2.252 50 10 FECARM CN1C(=O)C(=Cc2ccc(-c3ccc(C(=O)[O-])cc3)o2)C(=O)N(C)C1=S ZINC000005094266 210599340 /nfs/dbraw/zinc/59/93/40/210599340.db2.gz TUSKTCATRCQJIX-UHFFFAOYSA-N -1 0 370.386 2.244 50 10 FECARM O=C1[N-]C(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C\c1ccc(F)cc1 ZINC000000885629 132379120 /nfs/dbraw/zinc/37/91/20/132379120.db2.gz WFJYQSWAJYUBHJ-QPEQYQDCSA-N -1 0 354.293 2.221 50 10 FECARM COc1ccc(CC(=O)c2ccc([O-])c(CN3CCOCC3)c2O)cc1 ZINC000023135360 210234927 /nfs/dbraw/zinc/23/49/27/210234927.db2.gz RMEYZDNGILBNQN-UHFFFAOYSA-N -1 0 357.406 2.364 50 10 FECARM COc1cc(/C=C2/C(=O)[N-]N(c3ccc(C)c(C)c3)C2=O)cc(OC)c1O ZINC000004482075 539385412 /nfs/dbraw/zinc/38/54/12/539385412.db2.gz OOSCOQISVSHIKY-NVNXTCNLSA-N -1 0 368.389 2.488 50 10 FECARM CCOc1cccc(/C=C2/SC(=S)N(C)C2=O)c1OCC(=O)[O-] ZINC000004739750 539391319 /nfs/dbraw/zinc/39/13/19/539391319.db2.gz UIMBCUHFSRHPJZ-YRNVUSSQSA-N -1 0 353.421 2.380 50 10 FECARM CC(C)[C@@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(O)c(O)c2)SC1=S ZINC000005346910 539409435 /nfs/dbraw/zinc/40/94/35/539409435.db2.gz XPTBCUSOMKPWCT-BCMYLCSRSA-N -1 0 353.421 2.408 50 10 FECARM COc1cccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(F)cc3)C2=O)c1 ZINC000005607736 539413854 /nfs/dbraw/zinc/41/38/54/539413854.db2.gz WHSXJMPTDWUZAL-GDNBJRDFSA-N -1 0 355.325 2.413 50 10 FECARM Cc1ccn2c(c1)nc(-c1cccs1)c2NC=C1C(=O)[N-]C(=O)NC1=O ZINC000006585457 539430924 /nfs/dbraw/zinc/43/09/24/539430924.db2.gz QMNOMYIWEOBYMT-UHFFFAOYSA-N -1 0 367.390 2.033 50 10 FECARM CCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)cc1OC ZINC000000876896 219335467 /nfs/dbraw/zinc/33/54/67/219335467.db2.gz LEKPHCBQFOTWEJ-ZROIWOOFSA-N -1 0 370.361 2.349 50 10 FECARM COc1cc(/C=C2/C(=O)[N-]N(c3ccc(C)cc3)C2=O)cc(OC)c1OC ZINC000033291276 539973648 /nfs/dbraw/zinc/97/36/48/539973648.db2.gz RPGCSXVBIKBGDR-DHDCSXOGSA-N -1 0 368.389 2.482 50 10 FECARM CSCC[C@H](C(=O)[O-])N1C(=O)/C(=C\c2cccn2C)SC1=S ZINC000002401953 210397012 /nfs/dbraw/zinc/39/70/12/210397012.db2.gz HPHYVEJFFVYTJV-MXBGMFSPSA-N -1 0 356.494 2.433 50 10 FECARM CCOc1cc(/C=C2/SC(=S)N([C@H](C)C(=O)[O-])C2=O)ccc1O ZINC000001826293 210371822 /nfs/dbraw/zinc/37/18/22/210371822.db2.gz SNOSLJVEJGIIQG-LQGZHCLWSA-N -1 0 353.421 2.465 50 10 FECARM COC(=O)c1ccc(/C=C2\SC(=S)N([C@H](C)C(=O)[O-])C2=O)cc1 ZINC000001800346 210371584 /nfs/dbraw/zinc/37/15/84/210371584.db2.gz RLCRWICJGCGKTD-XNYAHFKXSA-N -1 0 351.405 2.148 50 10 FECARM Cc1cc(CN2CC[C@]([NH3+])(C(=O)[O-])C2)c(C)n1-c1cc(C(=O)[O-])ccc1C ZINC000067841322 221292794 /nfs/dbraw/zinc/29/27/94/221292794.db2.gz GMXZNFPJRGSKME-HXUWFJFHSA-N -1 0 371.437 2.089 50 10 FECARM COc1ccccc1NC=C1C(=O)[N-]C(=O)N(c2ccccc2OC)C1=O ZINC000100104496 132232369 /nfs/dbraw/zinc/23/23/69/132232369.db2.gz BKIGIXBTMIPWLZ-VAWYXSNFSA-N -1 0 367.361 2.283 50 10 FECARM Nc1c(N=Nc2ccc([N+](=O)[O-])cc2)c(=O)[n-]n1C(=O)c1cccnc1 ZINC000245241102 548901781 /nfs/dbraw/zinc/90/17/81/548901781.db2.gz XJMIRWYJCIHGRD-UHFFFAOYSA-N -1 0 353.298 2.166 50 10 FECARM CSc1ncc(/C=C2/C(=O)[N-]C(=O)N(c3ccccc3C)C2=O)cn1 ZINC000004754478 669948861 /nfs/dbraw/zinc/94/88/61/669948861.db2.gz ZGLYEZJSQITLRK-GHXNOFRVSA-N -1 0 354.391 2.173 50 10 FECARM CCCCOc1cc(N(CC)CC)ccc1C=C1C(=O)[N-]C(=O)NC1=O ZINC000002472479 539348716 /nfs/dbraw/zinc/34/87/16/539348716.db2.gz IXUONWIHKRIYGM-UHFFFAOYSA-N -1 0 359.426 2.461 50 10 FECARM O=C([O-])CCN1C(=O)/C(=C\c2ccc3c(c2)OCCO3)SC1=S ZINC000003532597 539369685 /nfs/dbraw/zinc/36/96/85/539369685.db2.gz KENOTTKNYNCVED-XYOKQWHBSA-N -1 0 351.405 2.134 50 10 FECARM COc1cccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)c1O ZINC000013635239 539589404 /nfs/dbraw/zinc/58/94/04/539589404.db2.gz IFPPWNCPMHVYIT-UVTDQMKNSA-N -1 0 352.346 2.376 50 10 FECARM Cc1nn(C)c2nc(C)cc(C(=O)NCc3cc([N+](=O)[O-])ccc3[O-])c12 ZINC000032899929 211569984 /nfs/dbraw/zinc/56/99/84/211569984.db2.gz LDSMBGCBHNXEGN-UHFFFAOYSA-N -1 0 355.354 2.129 50 10 FECARM COc1ccc(-n2c(C)cc(/C=C3/C(=O)[N-]C(=O)N(C)C3=O)c2C)cc1 ZINC000013940220 211065302 /nfs/dbraw/zinc/06/53/02/211065302.db2.gz BPSWKRGMOOWQSO-YBEGLDIGSA-N -1 0 353.378 2.194 50 10 FECARM O=C1[N-]C(=O)C(=CNc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)N1 ZINC000001033129 210305002 /nfs/dbraw/zinc/30/50/02/210305002.db2.gz LTNQNOIUXJYFQV-UHFFFAOYSA-N -1 0 367.205 2.386 50 10 FECARM CN(CCOc1ccc(C=C2C(=O)[N-]C(=O)NC2=O)cc1)c1ccccn1 ZINC000020388189 522903560 /nfs/dbraw/zinc/90/35/60/522903560.db2.gz BMJGZYVMFUVWKE-UHFFFAOYSA-N -1 0 366.377 2.187 50 10 FECARM COc1cccc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(OC)c3)C2=O)c1 ZINC000001067050 537077782 /nfs/dbraw/zinc/07/77/82/537077782.db2.gz JJRXBXVWWHOSTL-MHWRWJLKSA-N -1 0 352.346 2.370 50 10 FECARM O=C1[N-]C(=O)N(Cc2ccccc2)C(=O)/C1=C/c1ccc2c(c1)OCO2 ZINC000000781548 219320715 /nfs/dbraw/zinc/32/07/15/219320715.db2.gz AIQAOCWPVYYIGL-RIYZIHGNSA-N -1 0 350.330 2.077 50 10 biogenic,in-vitro FECARM CN(C)C(=O)c1cccc([N-]S(=O)(=O)c2cccc3nsnc32)c1 ZINC000019079265 211201913 /nfs/dbraw/zinc/20/19/13/211201913.db2.gz GKWSQSQCNBDAIF-UHFFFAOYSA-N -1 0 362.436 2.194 50 10 FECARM COc1cc(/C=C2/C(=O)[N-]N(c3ccc(F)cc3)C2=O)cc(OC)c1O ZINC000012418365 210953049 /nfs/dbraw/zinc/95/30/49/210953049.db2.gz YGUGABHARSUMMV-QPEQYQDCSA-N -1 0 358.325 2.010 50 10 FECARM COc1ccc(OC)c(N2C(=O)[N-]C(=O)C(=CNN3CCCCC3)C2=O)c1 ZINC000009087401 132844638 /nfs/dbraw/zinc/84/46/38/132844638.db2.gz JHHYMLADCIZNGO-QBFSEMIESA-N -1 0 374.397 2.001 50 10 FECARM COc1ccc(-n2c(C)cc(C(=O)N3CCO[C@H](CC(=O)[O-])C3)c2C)cc1 ZINC000268933829 523313509 /nfs/dbraw/zinc/31/35/09/523313509.db2.gz BFEHXJPAXFZCFN-QGZVFWFLSA-N -1 0 372.421 2.418 50 10 FECARM COC(=O)c1ccc(NC=C2C(=O)[N-]C(=O)N(c3ccccc3)C2=O)cc1 ZINC000100639691 536727265 /nfs/dbraw/zinc/72/72/65/536727265.db2.gz SGZOSVIVBDGJKT-PTNGSMBKSA-N -1 0 365.345 2.052 50 10 FECARM Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(O)c(C(=O)[O-])c1 ZINC000005508717 539411804 /nfs/dbraw/zinc/41/18/04/539411804.db2.gz DCCVSHGBCMQCFL-UHFFFAOYSA-N -1 0 352.324 2.108 50 10 FECARM COc1ccc(N2C(=O)/C(=C/c3ccc(N(C)C)o3)C(=O)[N-]C2=S)cc1 ZINC000012470923 539560889 /nfs/dbraw/zinc/56/08/89/539560889.db2.gz JICNAPHRJVTDHO-GXDHUFHOSA-N -1 0 371.418 2.186 50 10 FECARM COc1ccc([N+](=O)[O-])cc1/C=C1/C(=O)[N-]C(=O)N(c2ccccc2)C1=O ZINC000013546442 539587668 /nfs/dbraw/zinc/58/76/68/539587668.db2.gz GBHOKGNPSXJVAW-UVTDQMKNSA-N -1 0 367.317 2.270 50 10 FECARM C[C@H]1CCCN(c2ccc(CNC(=O)c3c(C(=O)[O-])cnn3C)cc2)C1 ZINC000020615014 539676498 /nfs/dbraw/zinc/67/64/98/539676498.db2.gz SADLGASPUUHTBP-ZDUSSCGKSA-N -1 0 356.426 2.285 50 10 FECARM COc1ccc(C(=O)NCc2cc([N+](=O)[O-])ccc2[O-])c(OC)c1OC ZINC000036386846 539990380 /nfs/dbraw/zinc/99/03/80/539990380.db2.gz YNYLRTYSCXNXDF-UHFFFAOYSA-N -1 0 362.338 2.256 50 10 FECARM CC[C@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc3c(c2)OCO3)SC1=S ZINC000027530428 211465324 /nfs/dbraw/zinc/46/53/24/211465324.db2.gz WGXWDQBAQSRVGP-TZZQWBKVSA-N -1 0 351.405 2.480 50 10 FECARM COc1ccc(/C=C2\SC(=S)N([C@@H](C)C(=O)[O-])C2=O)cc1OC ZINC000001220080 210336586 /nfs/dbraw/zinc/33/65/86/210336586.db2.gz YFZZDFALGOBYBL-VQLBTBKJSA-N -1 0 353.421 2.378 50 10 FECARM CN1C(=O)C(=Cc2ccc(-c3ccc(C(=O)[O-])cc3)o2)C(=O)N(C)C1=O ZINC000002305450 539346709 /nfs/dbraw/zinc/34/67/09/539346709.db2.gz HQFAUWYBSXLCOZ-UHFFFAOYSA-N -1 0 354.318 2.079 50 10 FECARM O=C1/C(=C\c2ccc(Cl)cc2)SC(=S)N1CCS(=O)(=O)[O-] ZINC000002824607 539354927 /nfs/dbraw/zinc/35/49/27/539354927.db2.gz NUEKYIREMDLXIV-JXMROGBWSA-N -1 0 363.869 2.429 50 10 FECARM Cc1ccc(-c2nc3sccn3c2C=C2C(=O)[N-]C(=O)NC2=O)cc1 ZINC000004003171 539375547 /nfs/dbraw/zinc/37/55/47/539375547.db2.gz FMPVOIJXIQVLPA-UHFFFAOYSA-N -1 0 352.375 2.121 50 10 FECARM CCOC(=O)c1ccc(N2[N-]C(=O)/C(=C/c3cc(C)ccc3O)C2=O)cc1 ZINC000004551374 539388069 /nfs/dbraw/zinc/38/80/69/539388069.db2.gz OWMKQRIIOZQSOI-WJDWOHSUSA-N -1 0 366.373 2.339 50 10 FECARM COc1ccccc1N=Cc1c(C)[n-]n(-c2ccc3nnc(C)n3n2)c1=O ZINC000036359993 539989470 /nfs/dbraw/zinc/98/94/70/539989470.db2.gz DHNWTHLAQBBXKE-JLHYYAGUSA-N -1 0 363.381 2.160 50 10 FECARM CN(Cc1ccc(N2CCOCC2)cc1)C(=O)c1ccc([N+](=O)[O-])c([O-])c1 ZINC000036448986 539990176 /nfs/dbraw/zinc/99/01/76/539990176.db2.gz YHVITPXEPRJNFJ-UHFFFAOYSA-N -1 0 371.393 2.409 50 10 FECARM O=C([O-])c1ccc(F)c(NS(=O)(=O)c2cccc3nsnc32)c1 ZINC000019079411 220235115 /nfs/dbraw/zinc/23/51/15/220235115.db2.gz BQFDBARNJLMOLX-UHFFFAOYSA-N -1 0 353.356 2.329 50 10 FECARM Cn1cccc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(Br)cc2)C1=O ZINC000002293128 132383137 /nfs/dbraw/zinc/38/31/37/132383137.db2.gz FGEDDUJAJBHVFZ-UKTHLTGXSA-N -1 0 374.194 2.454 50 10 FECARM Cc1cccc(NC=C2C(=O)NN=C2c2c([O-])c3ccccc3n(C)c2=O)c1 ZINC000100261029 222240720 /nfs/dbraw/zinc/24/07/20/222240720.db2.gz GLOKSBSAEWYJPY-PTNGSMBKSA-N -1 0 374.400 2.382 50 10 FECARM CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(Cc3ccccc3)C2=O)ccc1O ZINC000002294941 539346971 /nfs/dbraw/zinc/34/69/71/539346971.db2.gz APGMUYMTJLFYMN-XNTDXEJSSA-N -1 0 366.373 2.453 50 10 FECARM Cc1ccc(N2C(=O)[N-]C(=O)C(=CNN3CCCCCC3)C2=O)cc1C ZINC000016994860 539638078 /nfs/dbraw/zinc/63/80/78/539638078.db2.gz KAYQSXYGHFSTDZ-FOWTUZBSSA-N -1 0 356.426 2.355 50 10 FECARM Cc1cc(C)c(N2C(=O)[N-]C(=O)C(=CNN3CCCCC3)C2=O)c(C)c1 ZINC000017161021 539639946 /nfs/dbraw/zinc/63/99/46/539639946.db2.gz HXOVORPFMRVBMJ-PTNGSMBKSA-N -1 0 356.426 2.273 50 10 FECARM COc1ccc(-c2ccc(C=C3C(=O)[N-]C(=O)NC3=O)o2)c([N+](=O)[O-])c1 ZINC000000979420 219348617 /nfs/dbraw/zinc/34/86/17/219348617.db2.gz GEMHZVVKWYEHJV-UHFFFAOYSA-N -1 0 357.278 2.453 50 10 FECARM COc1cc(/C=C2/SC(=S)N(CCCC(=O)[O-])C2=O)ccc1O ZINC000001237699 219392259 /nfs/dbraw/zinc/39/22/59/219392259.db2.gz NCVDAJHILFPBPY-XYOKQWHBSA-N -1 0 353.421 2.467 50 10 FECARM COc1cccc(/C=C2\SC(=S)N(CCCC(=O)[O-])C2=O)c1O ZINC000013350290 220064455 /nfs/dbraw/zinc/06/44/55/220064455.db2.gz IZLFXYBPNSYJFI-FLIBITNWSA-N -1 0 353.421 2.467 50 10 FECARM CN(Cc1ccc(N2CCOCC2)cc1)C(=O)c1ccc([O-])c([N+](=O)[O-])c1 ZINC000164053934 132260915 /nfs/dbraw/zinc/26/09/15/132260915.db2.gz LULCEMCQKIQFLT-UHFFFAOYSA-N -1 0 371.393 2.409 50 10 FECARM O=C1[N-]C(=S)N(c2ccccc2F)C(=O)/C1=C\c1ccc2c(c1)OCO2 ZINC000004474041 539384624 /nfs/dbraw/zinc/38/46/24/539384624.db2.gz KQEZEUFRLZPYAE-XFFZJAGNSA-N -1 0 370.361 2.386 50 10 FECARM COc1ccc(N2C(=O)/C(=C\c3ccc([N+](=O)[O-])o3)C(=O)[N-]C2=S)cc1 ZINC000004807810 539392881 /nfs/dbraw/zinc/39/28/81/539392881.db2.gz GHTUWPVHLQSNNA-WQLSENKSSA-N -1 0 373.346 2.028 50 10 FECARM CCN(CC)c1ccc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])c(OC)c1 ZINC000004954487 539397822 /nfs/dbraw/zinc/39/78/22/539397822.db2.gz DRJCBQPLFWXNME-VQHVLOKHSA-N -1 0 360.370 2.409 50 10 FECARM COc1ccc(N2C(=O)[N-]C(=O)C(=CNCc3ccc(F)cc3)C2=O)cc1 ZINC000005578691 539413039 /nfs/dbraw/zinc/41/30/39/539413039.db2.gz HWUBYJCITTYBJD-WJDWOHSUSA-N -1 0 369.352 2.091 50 10 FECARM CCN(CC)c1ccc(C=C2C(=O)N(c3nnc(C)c(=O)[n-]3)N=C2C)cc1 ZINC000013638539 220079967 /nfs/dbraw/zinc/07/99/67/220079967.db2.gz DPBQSCCTZVVUPC-WJDWOHSUSA-N -1 0 366.425 2.126 50 10 FECARM CCOC(=O)c1ccc(N2[N-]C(=O)/C(=C/C=C/c3ccco3)C2=O)cc1 ZINC000015837485 220167870 /nfs/dbraw/zinc/16/78/70/220167870.db2.gz BIBATJXGPBHLPB-JLJGJNDSSA-N -1 0 352.346 2.474 50 10 FECARM COc1ccc(NC=C2C(=O)[N-]C(=O)N(c3ccccc3F)C2=O)cc1 ZINC000002892748 536656002 /nfs/dbraw/zinc/65/60/02/536656002.db2.gz YNDMTRVZLCOKAM-RAXLEYEMSA-N -1 0 355.325 2.413 50 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/nfs/dbraw/zinc/41/61/20/539416120.db2.gz GSRQHQRXLMOFRE-KAMYIIQDSA-N -1 0 367.361 2.283 50 10 FECARM O=C1[N-]C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2cccs2)C(=O)N1 ZINC000001188933 219387478 /nfs/dbraw/zinc/38/74/78/219387478.db2.gz NNQSVKUXGUVGCR-UHFFFAOYSA-N -1 0 364.386 2.350 50 10 FECARM CN(C)c1ccc([N+](=O)[O-])cc1/C=C1\C(=O)[N-]N(c2ccccc2)C1=O ZINC000033403557 539974744 /nfs/dbraw/zinc/97/47/44/539974744.db2.gz FAVZLUULMBCIMW-RVDMUPIBSA-N -1 0 352.350 2.122 50 10 FECARM Cc1ccc(N2C(=O)/C(=C\c3ccc([N+](=O)[O-])o3)C(=O)[N-]C2=S)cc1 ZINC000004815171 132254930 /nfs/dbraw/zinc/25/49/30/132254930.db2.gz WLDGJAGCVLLUMW-WQLSENKSSA-N -1 0 357.347 2.328 50 10 FECARM Cn1c(=O)c(C2=NNC(=O)C2=CCc2ccccc2)c([O-])c2ccccc21 ZINC000100353692 222241614 /nfs/dbraw/zinc/24/16/14/222241614.db2.gz WFDWKJUJNRXUFH-QINSGFPZSA-N -1 0 359.385 2.247 50 10 FECARM CSCC[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2cccnc2)SC1=S ZINC000001773863 539343962 /nfs/dbraw/zinc/34/39/62/539343962.db2.gz MKMMEPPSXJNVIE-QBQSQJOESA-N -1 0 354.478 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570959797 /nfs/dbraw/zinc/95/97/97/570959797.db2.gz KHJVIDYRFXGNEZ-UHFFFAOYSA-N -1 0 366.333 2.104 50 10 FECARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc([N+](=O)[O-])o3)C2=O)cc1 ZINC000004545593 539387388 /nfs/dbraw/zinc/38/73/88/539387388.db2.gz MYZNEZJSXUKWQD-LCYFTJDESA-N -1 0 355.306 2.417 50 10 FECARM O=C1[N-]C(=O)C(=Cc2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)C(=O)N1 ZINC000004704625 539390510 /nfs/dbraw/zinc/39/05/10/539390510.db2.gz ZXXIVXVDWXTWOF-UHFFFAOYSA-N -1 0 361.697 2.462 50 10 FECARM CCOc1cc(C=C2C(=O)[N-]C(=O)NC2=O)ccc1OCc1ccccc1 ZINC000004713638 539390986 /nfs/dbraw/zinc/39/09/86/539390986.db2.gz WTHZWGJMMKRRLX-UHFFFAOYSA-N -1 0 366.373 2.414 50 10 FECARM COc1ccc(/C=C2/C(=O)[N-]C(=O)N(C3CCCCC3)C2=O)cc1OC ZINC000001177934 219385435 /nfs/dbraw/zinc/38/54/35/219385435.db2.gz KOHWFRDFDKIHAQ-UVTDQMKNSA-N -1 0 358.394 2.498 50 10 FECARM COc1ccc(OC)c(N2C(=O)[N-]C(=O)C(=Cc3ccc(C)o3)C2=O)c1 ZINC000001069946 132379826 /nfs/dbraw/zinc/37/98/26/132379826.db2.gz FQOFXDNZBJTYSU-JYRVWZFOSA-N -1 0 356.334 2.272 50 10 FECARM CC[C@H](C)NC=C1C(=O)[N-]C(=O)N(c2ccc(Br)cc2)C1=O ZINC000019595323 670028883 /nfs/dbraw/zinc/02/88/83/670028883.db2.gz SNOHFXDQKPFPAI-RILYUOAZSA-N -1 0 366.215 2.304 50 10 FECARM COC(=O)C1=C(C)N(C[C@H]2CCCO2)C(=O)/C1=C\c1ccc(C(=O)[O-])cc1 ZINC000002174027 539345706 /nfs/dbraw/zinc/34/57/06/539345706.db2.gz BXYLTZUZKYRKJU-CCAPLTMGSA-N -1 0 371.389 2.236 50 10 FECARM Cc1ccc(OCCOc2ccc(C=C3C(=O)[N-]C(=O)NC3=O)cc2)cc1 ZINC000005045643 539401443 /nfs/dbraw/zinc/40/14/43/539401443.db2.gz OGIVLUHTVXQHKK-UHFFFAOYSA-N -1 0 366.373 2.202 50 10 FECARM O=C(Oc1ccccc1C=C1C(=O)[N-]C(=O)NC1=O)c1ccc(Cl)cc1 ZINC000001165771 219384155 /nfs/dbraw/zinc/38/41/55/219384155.db2.gz RSVFQUFNCRWSNQ-UHFFFAOYSA-N -1 0 370.748 2.309 50 10 FECARM Cc1cc(C(=O)CN2CCN(C)CC2)c(C)n1-c1ccc(C(=O)[O-])cc1 ZINC000022800031 220398790 /nfs/dbraw/zinc/39/87/90/220398790.db2.gz JEQKWYYCEOBJLU-UHFFFAOYSA-N -1 0 355.438 2.222 50 10 FECARM CC[C@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S ZINC000004357090 539382475 /nfs/dbraw/zinc/38/24/75/539382475.db2.gz WGXWDQBAQSRVGP-DKBJHAQFSA-N -1 0 351.405 2.480 50 10 FECARM CCOC(=O)c1ccc(N2[N-]C(=O)/C(=C/c3ccc(OC)cc3)C2=O)cc1 ZINC000005010005 539399492 /nfs/dbraw/zinc/39/94/92/539399492.db2.gz VQEWEPUUTNIFAT-ATVHPVEESA-N -1 0 366.373 2.333 50 10 FECARM Cc1sc([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(C(N)=O)c1C ZINC000005681261 539414422 /nfs/dbraw/zinc/41/44/22/539414422.db2.gz XVBOJXPHPNAYAJ-UHFFFAOYSA-N -1 0 355.397 2.173 50 10 FECARM CN1c2ccccc2/C(=C2/SC(=S)N(CCCC(=O)[O-])C2=O)C1=O ZINC000001236249 219393091 /nfs/dbraw/zinc/39/30/91/219393091.db2.gz JEAVWYPQIONRJP-SEYXRHQNSA-N -1 0 362.432 2.099 50 10 FECARM COCCN1C(=O)C(=Cc2ccc(-c3cccc(C(=O)[O-])c3)o2)NC1=S ZINC000002145961 219429119 /nfs/dbraw/zinc/42/91/19/219429119.db2.gz VZAYUOPRIGFVJG-UVTDQMKNSA-N -1 0 372.402 2.349 50 10 FECARM O=C1[N-]C(=S)N(c2ccccc2F)C(=O)C1=CNCc1ccccc1 ZINC000098086612 132231949 /nfs/dbraw/zinc/23/19/49/132231949.db2.gz VIOSOYUANNSSKW-ACCUITESSA-N -1 0 355.394 2.247 50 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