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-])CSc1cc(NS(=O)(=O)c2ccc(Br)cc2)c2ccccc2c1O ZINC000004149952 194381741 /nfs/dbraw/zinc/38/17/41/194381741.db2.gz WUGANDSUVKXMEC-UHFFFAOYSA-N -1 0 468.350 4.285 50 10 in-vitro JICARM CC(=O)N(c1nc(/C=C2\SC(=S)N(CCC(=O)[O-])C2=O)cs1)c1ccc(C)c(C)c1 ZINC000012893790 195174295 /nfs/dbraw/zinc/17/42/95/195174295.db2.gz HLKNTNLIBHOKOE-SXGWCWSVSA-N -1 0 461.590 4.120 50 10 JICARM O=C1[N-]C(=S)N(c2ccc(Cl)c(Cl)c2)C(=O)C1=CNc1ccc(Br)cc1 ZINC000102908560 130384533 /nfs/dbraw/zinc/38/45/33/130384533.db2.gz ORHZKQGHRQVLCK-WQLSENKSSA-N -1 0 471.163 4.500 50 10 JICARM CCOC(=O)COc1c(Cl)cc(C=C2C(=O)[N-]C(=O)N(c3ccccc3)C2=O)cc1Cl ZINC000001202939 520798582 /nfs/dbraw/zinc/79/85/82/520798582.db2.gz QYBKDXZLMNCKQN-RIYZIHGNSA-N -1 0 463.273 4.442 50 10 JICARM COc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)ccc1OCCCOc1ccc(C)cc1 ZINC000033474147 521949263 /nfs/dbraw/zinc/94/92/63/521949263.db2.gz APZFQOFLTWJPLF-QJOMJCCJSA-N -1 0 458.514 4.313 50 10 JICARM COc1cc(/C=C2\C(=O)N(c3ccc(C(=O)[O-])cc3)N=C2C(F)(F)F)cc(Br)c1O ZINC000016183139 521959832 /nfs/dbraw/zinc/95/98/32/521959832.db2.gz FEJZAGSBSSEEOT-SDQBBNPISA-N -1 0 485.212 4.210 50 10 JICARM COc1cc(OC)c([N+](=O)[O-])cc1C=C1C(=O)[N-]C(=S)N(c2cccc(Br)c2)C1=O ZINC000001203894 522836295 /nfs/dbraw/zinc/83/62/95/522836295.db2.gz ZTVCNWIXNRLIGJ-AWNIVKPZSA-N -1 0 492.307 4.046 50 10 JICARM COc1ccc(N2CCN([C@@H](c3sc4nc(C)nn4c3[O-])c3ccc(F)c(F)c3)CC2)cc1 ZINC000022627335 524431932 /nfs/dbraw/zinc/43/19/32/524431932.db2.gz BPHCYPUDESBULI-HXUWFJFHSA-N -1 0 471.533 4.003 50 10 JICARM C[C@@H]1CN(c2cc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)[O-])cn3C2CC2)CCN1/N=N/c1ccc(F)cc1 ZINC000072434008 525064212 /nfs/dbraw/zinc/06/42/12/525064212.db2.gz VIFZJUSCGVOCJB-OUDCYCMLSA-N -1 0 494.483 4.291 50 10 JICARM O=C1[N-]C(=O)N(c2ccccc2F)C(=O)/C1=C/c1cccn1-c1ccc(Br)cc1 ZINC000000693759 553759551 /nfs/dbraw/zinc/75/95/51/553759551.db2.gz VNRKWQPMBDITBG-FOWTUZBSSA-N -1 0 454.255 4.045 50 10 JICARM O=C1[N-]C(=S)N(c2ccccc2)C(=O)/C1=C/c1cccn1-c1ccc(Br)cc1 ZINC000000693953 553759587 /nfs/dbraw/zinc/75/95/87/553759587.db2.gz BOGIPQNHQNZWSZ-QGOAFFKASA-N -1 0 452.333 4.071 50 10 JICARM COc1cc(/C=C2\C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)ccc1OCCOc1ccccc1Cl ZINC000002235923 554107516 /nfs/dbraw/zinc/10/75/16/554107516.db2.gz INHGREOOVGNRMG-AQTBWJFISA-N -1 0 496.903 4.061 50 10 JICARM CCOc1cccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CC(=O)[O-])C2=O)c1 ZINC000002351787 554161858 /nfs/dbraw/zinc/16/18/58/554161858.db2.gz ZYBOIPINWHYUQO-UNOMPAQXSA-N -1 0 465.556 4.224 50 10 JICARM COC(=O)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccc(OCc4ccc(Cl)cc4)c3)C2=O)cc1 ZINC000006579922 554554336 /nfs/dbraw/zinc/55/43/36/554554336.db2.gz XHAOSTWRFVZKSV-HMAPJEAMSA-N -1 0 490.899 4.372 50 10 JICARM CCOc1cc(/C=C2\C(=O)N(c3cccc(C(=O)[O-])c3)N=C2C)c(Br)cc1OC(C)=O ZINC000008432760 554586250 /nfs/dbraw/zinc/58/62/50/554586250.db2.gz LCXSAUZMGPMJMK-MFOYZWKCSA-N -1 0 487.306 4.277 50 10 JICARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(C)n(-c4ccc5ncccc5c4)c3C)C2=O)cc1 ZINC000008450460 554596422 /nfs/dbraw/zinc/59/64/22/554596422.db2.gz IJKNNMOYPFGRDC-HZHRSRAPSA-N -1 0 466.497 4.317 50 10 JICARM Cc1cc(/C=C2\NC(=O)[N-]C2=O)c(C)n1-c1sc2c(c1C(=O)Nc1ccccc1)CCCC2 ZINC000008955534 554836760 /nfs/dbraw/zinc/83/67/60/554836760.db2.gz FHCRRAYQSPXYON-UYRXBGFRSA-N -1 0 460.559 4.467 50 10 JICARM COC(=O)c1ccc(-n2c(C)cc(/C=C3/C(=O)[N-]C(=O)N(c4ccc(C)cc4C)C3=O)c2C)cc1 ZINC000009265225 555040836 /nfs/dbraw/zinc/04/08/36/555040836.db2.gz NGFVPBNNIHZPMR-HMAPJEAMSA-N -1 0 471.513 4.164 50 10 JICARM COc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(C(C)C)cc3)C2=O)cc(Br)c1OC ZINC000009323521 555096819 /nfs/dbraw/zinc/09/68/19/555096819.db2.gz HPPREJPOTPWSHK-SXGWCWSVSA-N -1 0 489.391 4.421 50 10 JICARM COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)c(Cl)c3)C2=O)o1 ZINC000013546642 555489993 /nfs/dbraw/zinc/48/99/93/555489993.db2.gz BZDITCDJMDQMLD-BOPFTXTBSA-N -1 0 481.848 4.492 50 10 JICARM Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)o1 ZINC000013571096 555509624 /nfs/dbraw/zinc/50/96/24/555509624.db2.gz FWIOEGMYKBBJMU-WOJGMQOQSA-N -1 0 451.822 4.483 50 10 JICARM COc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccccc3C(=O)[O-])C2=O)cc1 ZINC000013739484 555607004 /nfs/dbraw/zinc/60/70/04/555607004.db2.gz AGGLAQXCYIWOSQ-AQTBWJFISA-N -1 0 456.545 4.014 50 10 JICARM COC(=O)Cn1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)c(C)c3)C2=O)c2ccccc21 ZINC000015745786 555984004 /nfs/dbraw/zinc/98/40/04/555984004.db2.gz DCFXAUVTMZPAGW-LICLKQGHSA-N -1 0 496.317 4.392 50 10 JICARM COc1cc(/C=C2/C(=O)[N-]N(c3ccc(Br)cc3)C2=O)cc(Cl)c1OC(C)C ZINC000015746100 555984348 /nfs/dbraw/zinc/98/43/48/555984348.db2.gz WNKKAWNXTFCIDB-NVNXTCNLSA-N -1 0 465.731 4.360 50 10 JICARM COc1ccc(N2CCN([C@@H](c3sc4nc(C)nn4c3[O-])c3ccc(Cl)cc3)CC2)cc1 ZINC000023156984 556025281 /nfs/dbraw/zinc/02/52/81/556025281.db2.gz KRTVQFHBLBWNOA-HXUWFJFHSA-N -1 0 469.998 4.378 50 10 JICARM COc1cc([N-]S(=O)(=O)c2cccc3nsnc32)cc2sc(NC(=O)c3ccccc3)nc21 ZINC000015863386 556037775 /nfs/dbraw/zinc/03/77/75/556037775.db2.gz DIFKZCLBMURGJY-UHFFFAOYSA-N -1 0 497.583 4.363 50 10 JICARM O=C(Nc1ccccn1)c1cc2ccccc2c(CN2CCN(C(=O)c3cccs3)CC2)c1[O-] ZINC000025685716 556229548 /nfs/dbraw/zinc/22/95/48/556229548.db2.gz OTRCWEHCVHMLAY-UHFFFAOYSA-N -1 0 472.570 4.212 50 10 JICARM O=C1[N-]N(c2ccc(Br)cc2)C(=O)/C1=C\c1cc([N+](=O)[O-])c(Cl)cc1Cl ZINC000027501329 556282142 /nfs/dbraw/zinc/28/21/42/556282142.db2.gz JBWXSRGHVMUZQI-WZUFQYTHSA-N -1 0 457.067 4.126 50 10 JICARM O=C1OCc2ccc(-c3ccc(/C=C4\C(=O)[N-]N(c5ccc(Cl)c(Cl)c5)C4=O)o3)cc21 ZINC000027527405 556287669 /nfs/dbraw/zinc/28/76/69/556287669.db2.gz RSXIHKRPDWZYHF-CXUHLZMHSA-N -1 0 455.253 4.385 50 10 JICARM COc1cccc(OCCOc2ccc(Cl)cc2/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)c1 ZINC000027531718 556292094 /nfs/dbraw/zinc/29/20/94/556292094.db2.gz TYCZMLJTZAMVBD-PXLXIMEGSA-N -1 0 464.905 4.268 50 10 JICARM O=c1cc(-c2ccccc2)oc2c1c([O-])c(O)c1c2[C@H](c2cc3ccccc3[nH]c2=O)CC(=O)O1 ZINC000096115256 569734270 /nfs/dbraw/zinc/73/42/70/569734270.db2.gz XVHRLCZLFGPTGZ-HNNXBMFYSA-N -1 0 467.433 4.154 50 10 biogenic JICARM COC(=O)C[C@H](c1ccc2c(c1)OCCO2)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096222140 569739217 /nfs/dbraw/zinc/73/92/17/569739217.db2.gz DTALCBUVKSAGEB-MRXNPFEDSA-N -1 0 490.464 4.043 50 10 biogenic JICARM O=c1cc(-c2ccc(O)c(O)c2)oc2c1c([O-])cc1c2[C@@H](C2=Cc3ccccc3OC2)CC(=O)O1 ZINC000096221844 569739268 /nfs/dbraw/zinc/73/92/68/569739268.db2.gz OVTMIOSDCAPCSN-MRXNPFEDSA-N -1 0 470.433 4.446 50 10 biogenic JICARM O=C1[C@@H]2ON(c3ccccc3)[C@H](c3cc(Br)ccc3O)[C@@H]2C(=O)N1c1ccccc1 ZINC000136629046 569864765 /nfs/dbraw/zinc/86/47/65/569864765.db2.gz CTSDDQDYGXRWQH-PWRODBHTSA-N -1 0 465.303 4.206 50 10 JICARM CCOC(=O)Cn1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc21 ZINC000001214844 194072469 /nfs/dbraw/zinc/07/24/69/194072469.db2.gz NKAZYRKOIUBXMQ-WOJGMQOQSA-N -1 0 451.866 4.365 50 10 JICARM CCCCCCN1C(=O)/C(=C2\SC(=S)N(CCC(=O)[O-])C2=O)c2cc(Br)ccc21 ZINC000002701142 194163997 /nfs/dbraw/zinc/16/39/97/194163997.db2.gz HRBBWJLUABYFCD-MSUUIHNZSA-N -1 0 497.436 4.422 50 10 JICARM CCOc1c(Br)cc(/C=C2\C(=O)N(c3cccc(C(=O)[O-])c3)N=C2C)cc1OC ZINC000009435800 194782925 /nfs/dbraw/zinc/78/29/25/194782925.db2.gz KMCLBAIBCIRTCJ-PXNMLYILSA-N -1 0 459.296 4.361 50 10 JICARM CCOc1cccc(N2C(=O)/C(=C\c3ccc(OCc4ccccc4)cc3)C(=O)[N-]C2=S)c1 ZINC000009907600 195018261 /nfs/dbraw/zinc/01/82/61/195018261.db2.gz BLNPHVRFWYOOOQ-HAHDFKILSA-N -1 0 458.539 4.496 50 10 JICARM COc1cc(/C=C2\SC(=S)N(CCCCCC(=O)[O-])C2=O)ccc1OC(=O)c1ccco1 ZINC000012619420 195056259 /nfs/dbraw/zinc/05/62/59/195056259.db2.gz XUPDANYYHKPJFO-AQTBWJFISA-N -1 0 475.544 4.354 50 10 JICARM CCOc1cccc(N2C(=O)/C(=C\c3cc(C)n(-c4ccc(N(C)C)cc4)c3C)C(=O)[N-]C2=S)c1 ZINC000016693236 521381829 /nfs/dbraw/zinc/38/18/29/521381829.db2.gz QMFUTZQADJFLAD-IWIPYMOSSA-N -1 0 488.613 4.390 50 10 JICARM CCc1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4ccc(OC)cc4)CC3)c(C(=O)[O-])c2)cc1 ZINC000033253116 524016873 /nfs/dbraw/zinc/01/68/73/524016873.db2.gz IDGKAQHUDVANJH-UHFFFAOYSA-N -1 0 495.601 4.083 50 10 JICARM COc1ccc(N2CCN(c3ccc(NS(=O)(=O)c4cc(C)cc(C)c4)cc3C(=O)[O-])CC2)cc1 ZINC000033253121 524436651 /nfs/dbraw/zinc/43/66/51/524436651.db2.gz WKUOVMVTIMGBRP-UHFFFAOYSA-N -1 0 495.601 4.138 50 10 JICARM Cc1cc(/C=C2/C(=O)N(C)C(=S)N(c3ccc(C)cc3)C2=O)c(C)n1-c1cccc(C(=O)[O-])c1 ZINC000033334200 526085772 /nfs/dbraw/zinc/08/57/72/526085772.db2.gz PHVXRQALLGOYIW-HMAPJEAMSA-N -1 0 473.554 4.274 50 10 JICARM O=C1[N-]C(=O)N(c2ccc(O)cc2)C(=O)/C1=C/c1ccccc1OCc1ccc(Br)cc1 ZINC000001182325 527048256 /nfs/dbraw/zinc/04/82/56/527048256.db2.gz UZZYXIJGYPZHMV-DEDYPNTBSA-N -1 0 493.313 4.400 50 10 JICARM COc1cc(/C=C2/C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)ccc1OCCCOc1ccccc1C ZINC000002230614 554105128 /nfs/dbraw/zinc/10/51/28/554105128.db2.gz PCLLBHYELKIZIW-QNGOZBTKSA-N -1 0 490.512 4.107 50 10 JICARM O=C([O-])CN1C(=O)/C(=C\c2cc(Br)ccc2OCc2ccccc2F)SC1=S ZINC000002844750 554375456 /nfs/dbraw/zinc/37/54/56/554375456.db2.gz WCRYAVDWVTWKPY-LZYBPNLTSA-N -1 0 482.352 4.453 50 10 JICARM Cc1ccc(N2C(=O)/C(=C\c3cccn3-c3ccc(Br)cc3)C(=O)[N-]C2=S)cc1 ZINC000006431638 554535953 /nfs/dbraw/zinc/53/59/53/554535953.db2.gz LMIRHMDZXNFCFD-UYRXBGFRSA-N -1 0 466.360 4.380 50 10 JICARM O=C1[N-]C(=S)N(c2cccc(Cl)c2Cl)C(=O)/C1=C\c1ccc(I)o1 ZINC000006974286 554562919 /nfs/dbraw/zinc/56/29/19/554562919.db2.gz IBVPZHOIUAVYOA-VURMDHGXSA-N -1 0 493.109 4.022 50 10 JICARM O=C1[N-]C(=O)N(c2ccc(F)cc2)C(=O)/C1=C\c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1 ZINC000006997633 554563142 /nfs/dbraw/zinc/56/31/42/554563142.db2.gz IYOYAAPEUKIOPP-GDNBJRDFSA-N -1 0 455.785 4.314 50 10 JICARM Cc1cc(C=C2C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)c(C)n1-c1ccc([N+](=O)[O-])cc1 ZINC000008990083 554851786 /nfs/dbraw/zinc/85/17/86/554851786.db2.gz MPKHXZSVLKLQBB-XKZIYDEJSA-N -1 0 458.474 4.286 50 10 JICARM CCc1ccccc1N1C(=O)/C(=C\c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)C(=O)[N-]C1=S ZINC000009113009 554900206 /nfs/dbraw/zinc/90/02/06/554900206.db2.gz ZLCOIEQNSRYXEH-NDENLUEZSA-N -1 0 473.554 4.217 50 10 JICARM CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4cc([N+](=O)[O-])ccc4C)o3)C2=O)cc1 ZINC000009347966 555114117 /nfs/dbraw/zinc/11/41/17/555114117.db2.gz CQDNKXWOAPBRGG-MOSHPQCFSA-N -1 0 461.430 4.228 50 10 JICARM CCOC(=O)c1ccc(-n2c(C)cc(/C=C3\C(=O)[N-]C(=O)N(c4cccc(C)c4)C3=O)c2C)cc1 ZINC000013616250 555536271 /nfs/dbraw/zinc/53/62/71/555536271.db2.gz SUCCNTKEYKIMCO-HZHRSRAPSA-N -1 0 471.513 4.246 50 10 JICARM O=C([O-])COc1cccc(/C=C2\SC(=S)N(c3ccc(Br)cc3)C2=O)c1 ZINC000009849499 555551485 /nfs/dbraw/zinc/55/14/85/555551485.db2.gz LIUUALJBARRQLX-DHDCSXOGSA-N -1 0 450.335 4.318 50 10 JICARM O=C1/C(=C\c2ccc(-c3c(Cl)cccc3Cl)o2)SC(=S)N1CCS(=O)(=O)[O-] ZINC000009972492 555571969 /nfs/dbraw/zinc/57/19/69/555571969.db2.gz FVSYULKQWFSURN-MDWZMJQESA-N -1 0 464.373 4.342 50 10 JICARM CCCN1CCCc2cc(C=C3C(=O)[N-]C(=O)N(c4ccc(Br)cc4)C3=O)ccc21 ZINC000013815378 555629068 /nfs/dbraw/zinc/62/90/68/555629068.db2.gz DHGLIDQHGHGCOF-XMHGGMMESA-N -1 0 468.351 4.483 50 10 JICARM CSCC[C@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)SC1=S ZINC000011691718 555800616 /nfs/dbraw/zinc/80/06/16/555800616.db2.gz PMOAWJRBTKDRMH-DWKHYPNZSA-N -1 0 464.546 4.262 50 10 JICARM CCOc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Br)c3)C2=O)cc1Cl ZINC000022185043 555882558 /nfs/dbraw/zinc/88/25/58/555882558.db2.gz FJIVVGRSIGEJJG-RIYZIHGNSA-N -1 0 465.756 4.333 50 10 JICARM CCOc1ccc([C@@H](c2sc3nc(CC)nn3c2[O-])N2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000022854996 555962490 /nfs/dbraw/zinc/96/24/90/555962490.db2.gz RUWNCTYCIPVACT-QHCPKHFHSA-N -1 0 493.633 4.378 50 10 JICARM COc1cc(C=C2C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)ccc1OCCOc1ccccc1 ZINC000017112313 556217593 /nfs/dbraw/zinc/21/75/93/556217593.db2.gz CNXJMBIHVUYJAH-ZHZULCJRSA-N -1 0 462.458 4.248 50 10 JICARM O=c1cc(-c2ccccc2)oc2c1c([O-])c(O)c1c2[C@@H](c2coc3ccccc3c2=O)CC(=O)O1 ZINC000096113913 569733006 /nfs/dbraw/zinc/73/30/06/569733006.db2.gz FAGYRKURRITTCW-OAHLLOKOSA-N -1 0 468.417 4.419 50 10 biogenic JICARM COc1ccc2occ([C@@H]3CC(=O)Oc4c(O)c([O-])c5c(=O)cc(-c6ccccc6)oc5c43)c(=O)c2c1 ZINC000096114276 569733326 /nfs/dbraw/zinc/73/33/26/569733326.db2.gz MUYHCGYDOWMTBU-HNNXBMFYSA-N -1 0 498.443 4.427 50 10 biogenic JICARM COc1cc(S(=O)(=O)N2CCCCC2)ccc1N=Cc1c(C)[n-]n(-c2ccc(C)c(C)c2)c1=O ZINC000100503462 569762904 /nfs/dbraw/zinc/76/29/04/569762904.db2.gz OAADZQXMONRPBQ-JWGURIENSA-N -1 0 482.606 4.205 50 10 JICARM COc1ccc(-c2[nH]nc3c2[C@](O)(C(=O)[O-])[C@@H](c2ccccc2)[C@@H](c2ccccc2O)N3)cc1 ZINC000229864894 570041569 /nfs/dbraw/zinc/04/15/69/570041569.db2.gz IEXKLZWNWDLXHF-CLLDFNAGSA-N -1 0 457.486 4.014 50 10 JICARM O=C1[N-]C(=O)C(=Cc2cc(Br)ccc2OCc2ccc(Cl)cc2Cl)C(=O)N1 ZINC000001191463 194065815 /nfs/dbraw/zinc/06/58/15/194065815.db2.gz CMGXTGAVNZSKID-UHFFFAOYSA-N -1 0 470.106 4.084 50 10 JICARM O=C(Cn1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccccc3F)C2=O)c2ccccc21)Nc1ccccc1 ZINC000001211818 194071478 /nfs/dbraw/zinc/07/14/78/194071478.db2.gz GOFVJJKQFLBKSM-ZHZULCJRSA-N -1 0 482.471 4.086 50 10 JICARM O=C1CC(N2C(=O)C(=CC=Cc3ccccc3)SC2=S)=C([O-])N1c1ccc(Cl)cc1 ZINC000001304571 194082845 /nfs/dbraw/zinc/08/28/45/194082845.db2.gz RTDWXGYNXSCJAC-UCCYEOCQSA-N -1 0 454.960 4.430 50 10 JICARM O=C1[N-]C(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1c[nH]c2ccc(Br)cc12 ZINC000096234381 130001346 /nfs/dbraw/zinc/00/13/46/130001346.db2.gz YXRWUFOUGUQYDJ-VIZOYTHASA-N -1 0 460.740 4.415 50 10 JICARM CCOc1cc(/C=C2\C(=O)N(c3ccc(C(=O)[O-])cc3)N=C2C(F)(F)F)cc(Cl)c1O ZINC000002995328 520628694 /nfs/dbraw/zinc/62/86/94/520628694.db2.gz NWIHAKVDLVPQCF-QPEQYQDCSA-N -1 0 454.788 4.491 50 10 JICARM CCOc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OC ZINC000001198033 520629541 /nfs/dbraw/zinc/62/95/41/520629541.db2.gz PZARUEULBBWFLV-RIYZIHGNSA-N -1 0 495.782 4.341 50 10 JICARM CCOC(=O)[C@@H]1CCCN(c2cc(NCCCC(=O)[O-])c3c4c2noc4-c2ccccc2C3=O)C1 ZINC000004128291 521119945 /nfs/dbraw/zinc/11/99/45/521119945.db2.gz QAHDWZXCTKMXLH-OAHLLOKOSA-N -1 0 477.517 4.095 50 10 JICARM COc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3cccc(C(=O)[O-])c3)C2=O)cc1 ZINC000013739477 523427802 /nfs/dbraw/zinc/42/78/02/523427802.db2.gz SFCSSSHJSDHNLU-PDGQHHTCSA-N -1 0 456.545 4.014 50 10 JICARM Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Cl)c3C)C2=O)c(C)n1-c1ccccn1 ZINC000012464723 526090981 /nfs/dbraw/zinc/09/09/81/526090981.db2.gz LFCDOPLAYAXLTF-SFQUDFHCSA-N -1 0 450.951 4.282 50 10 JICARM Cc1ccc(S(=O)(=O)Nc2cc(C)c([O-])c(S(=O)(=O)c3ccc(Cl)cc3)c2)cc1 ZINC000000948874 553880195 /nfs/dbraw/zinc/88/01/95/553880195.db2.gz QCUMYXZYEKDKIZ-UHFFFAOYSA-N -1 0 451.953 4.296 50 10 JICARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccn3CCOc3ccc(C)cc3OC)C2=O)cc1 ZINC000002260263 554121465 /nfs/dbraw/zinc/12/14/65/554121465.db2.gz FOSFQBFDRQDPDZ-OQKWZONESA-N -1 0 473.529 4.317 50 10 JICARM COc1cc(Br)cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C(C)C)cc3)C2=O)c1O ZINC000002305113 554141549 /nfs/dbraw/zinc/14/15/49/554141549.db2.gz FWUIJYCOXMTLAD-CXUHLZMHSA-N -1 0 459.296 4.158 50 10 JICARM COc1ccc(-c2ccc(/C=C3/SC(=S)N([C@@H](CCSC)C(=O)[O-])C3=O)o2)c([N+](=O)[O-])c1 ZINC000008818954 554703247 /nfs/dbraw/zinc/70/32/47/554703247.db2.gz MMFMWKWFLWLFGI-FBJMNJBLSA-N -1 0 494.572 4.271 50 10 JICARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3cccc(C(F)(F)F)c3)C2=O)cc(OC)c1OC ZINC000009042048 554869201 /nfs/dbraw/zinc/86/92/01/554869201.db2.gz VMLHIYCJVHAMSL-VGOFMYFVSA-N -1 0 450.369 4.238 50 10 JICARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc4c(c3)CCCN4Cc3ccccc3)C2=O)cc1 ZINC000009111455 554898799 /nfs/dbraw/zinc/89/87/99/554898799.db2.gz QYSCAORAIQFYCW-JJIBRWJFSA-N -1 0 467.525 4.314 50 10 JICARM O=C1[N-]C(=S)N(c2cccc(Cl)c2Cl)C(=O)/C1=C\c1ccc(N2CCCCC2)o1 ZINC000009309897 555085403 /nfs/dbraw/zinc/08/54/03/555085403.db2.gz NTNHDRHOJBNCBK-QBFSEMIESA-N -1 0 450.347 4.408 50 10 JICARM CCOc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(C)c3C)C2=O)c(Br)cc1O ZINC000009323241 555096200 /nfs/dbraw/zinc/09/62/00/555096200.db2.gz LMTRVWFCCDWXNG-RIYZIHGNSA-N -1 0 475.364 4.002 50 10 JICARM CCOc1cccc(N2C(=O)/C(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4C)o3)C(=O)[N-]C2=S)c1 ZINC000009348395 555114675 /nfs/dbraw/zinc/11/46/75/555114675.db2.gz JMMXVZWVHAQWKY-MOSHPQCFSA-N -1 0 477.498 4.393 50 10 JICARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccn3Cc3ccccc3F)C2=O)cc1Cl ZINC000013660470 555556277 /nfs/dbraw/zinc/55/62/77/555556277.db2.gz HWHYGQIJKOFOHO-BOPFTXTBSA-N -1 0 453.857 4.004 50 10 JICARM COc1ccc(S(=O)(=O)[N-]c2nc(-c3ccc(Br)cc3)cs2)cc1OC ZINC000019974545 555576327 /nfs/dbraw/zinc/57/63/27/555576327.db2.gz MFWQALQKBHDQBH-UHFFFAOYSA-N -1 0 455.355 4.391 50 10 JICARM CCOC(=O)c1ccc(-c2ccc(/C=C3/C(=O)[N-]C(=O)N(c4ccc(CC)cc4)C3=O)o2)cc1 ZINC000013689324 555582886 /nfs/dbraw/zinc/58/28/86/555582886.db2.gz VFLNZRWRKVCUNK-QNGOZBTKSA-N -1 0 458.470 4.352 50 10 JICARM COc1ccc(C=C2C(=O)[N-]C(=O)N(c3ccccc3F)C2=O)cc1CN1C(=O)c2ccccc2C1=O ZINC000013773612 555615278 /nfs/dbraw/zinc/61/52/78/555615278.db2.gz PEAXRAADWHSNCY-UYRXBGFRSA-N -1 0 499.454 4.137 50 10 JICARM O=C1[N-]N(c2ccccc2)C(=O)/C1=C/c1cc([N+](=O)[O-])ccc1OCCOc1ccccc1Cl ZINC000013894390 555642146 /nfs/dbraw/zinc/64/21/46/555642146.db2.gz RTTQPVPZDAMDPG-XDJHFCHBSA-N -1 0 479.876 4.167 50 10 JICARM COc1ccc(OCCOc2cc(C)cc(C)c2)c(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)c1 ZINC000013897942 555644930 /nfs/dbraw/zinc/64/49/30/555644930.db2.gz GQWNIAFFTUIVHH-JJIBRWJFSA-N -1 0 458.514 4.231 50 10 JICARM CCOc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1O ZINC000022034129 555864889 /nfs/dbraw/zinc/86/48/89/555864889.db2.gz PWQOMFXEKIVDSX-NTUHNPAUSA-N -1 0 481.755 4.038 50 10 JICARM COc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccccc3)C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000015219896 555885147 /nfs/dbraw/zinc/88/51/47/555885147.db2.gz WNIHWBQRMRHTCT-MOSHPQCFSA-N -1 0 489.509 4.014 50 10 JICARM O=C1[N-]C(=O)N(Cc2ccco2)C(=O)/C1=C\c1cn(CCOc2ccccc2F)c2ccccc12 ZINC000015800012 556008413 /nfs/dbraw/zinc/00/84/13/556008413.db2.gz BHIHNPJLGYSNNV-ZHZULCJRSA-N -1 0 473.460 4.114 50 10 JICARM COc1cc(/C=C2\C(=O)N(c3ccccc3Cl)N=C2C)c(Br)cc1OCC(=O)[O-] ZINC000015931099 556070328 /nfs/dbraw/zinc/07/03/28/556070328.db2.gz WIWPXEZXJHXWQD-QPEQYQDCSA-N -1 0 479.714 4.381 50 10 JICARM COc1cc(/C=C2/C(=O)[N-]N(c3cccc(F)c3)C2=O)cc(Br)c1OCC(C)C ZINC000016575321 556144722 /nfs/dbraw/zinc/14/47/22/556144722.db2.gz SXYPKRRNYINSQT-APSNUPSMSA-N -1 0 463.303 4.093 50 10 JICARM O=C([O-])CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)SC1=S ZINC000026965812 556267496 /nfs/dbraw/zinc/26/74/96/556267496.db2.gz IZOKLBXVSSQTRB-PDGQHHTCSA-N -1 0 453.520 4.354 50 10 JICARM CC1=C(C(=O)Nc2ccccc2)[C@H](c2cc(Br)cc(Br)c2[O-])NC(=S)N1 ZINC000027522703 556286637 /nfs/dbraw/zinc/28/66/37/556286637.db2.gz AEWIIJASSADBES-HNNXBMFYSA-N -1 0 497.212 4.349 50 10 JICARM CCOc1cc(/C=C2/C(=O)[N-]N(c3cccc(Br)c3)C2=O)cc(Cl)c1OCC ZINC000027550004 556296142 /nfs/dbraw/zinc/29/61/42/556296142.db2.gz KAQZSSSXUHLUDS-NVNXTCNLSA-N -1 0 465.731 4.361 50 10 JICARM CCN1CCN(Cc2c([O-])ccc3c(=O)c(-c4ccccc4OC)c(C(F)(F)F)oc32)CC1 ZINC000019790401 556370255 /nfs/dbraw/zinc/37/02/55/556370255.db2.gz BURYBRNMKSRZSM-UHFFFAOYSA-N -1 0 462.468 4.331 50 10 JICARM COc1cc(C=C2C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)ccc1OCCOc1c(C)cccc1C ZINC000034261724 569639996 /nfs/dbraw/zinc/63/99/96/569639996.db2.gz UDNWKBQMICEFBU-KGENOOAVSA-N -1 0 490.512 4.229 50 10 JICARM O=c1cc(-c2ccc(O)c(O)c2)oc2c1c([O-])cc1c2[C@H](c2coc3ccccc3c2=O)CC(=O)O1 ZINC000096116099 569735093 /nfs/dbraw/zinc/73/50/93/569735093.db2.gz RTYGDKSOTNTLHR-AWEZNQCLSA-N -1 0 484.416 4.124 50 10 biogenic JICARM O=C1C[C@@H](c2ccc3ncccc3c2)c2c(cc([O-])c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000096221513 569738967 /nfs/dbraw/zinc/73/89/67/569738967.db2.gz PILDSYOCEYZKTN-HNNXBMFYSA-N -1 0 483.432 4.272 50 10 biogenic JICARM COC(=O)C[C@H](c1cnn(C(C)C)c1)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096221580 569739140 /nfs/dbraw/zinc/73/91/40/569739140.db2.gz WCGZFEXRZPDXIT-MRXNPFEDSA-N -1 0 464.474 4.049 50 10 biogenic JICARM O=c1cc(-c2ccccc2)oc2c1c([O-])c(O)c1c2[C@@H](c2ccc3c(c2)OCCO3)CC(=O)O1 ZINC000096115514 129968238 /nfs/dbraw/zinc/96/82/38/129968238.db2.gz SYFWJDDMJBREQK-OAHLLOKOSA-N -1 0 458.422 4.083 50 10 biogenic JICARM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccn3-c3ccc(I)cc3)C2=O)cc1 ZINC000001151113 524926803 /nfs/dbraw/zinc/92/68/03/524926803.db2.gz WXTDUKQOQLMHQN-CPNJWEJPSA-N -1 0 497.292 4.057 50 10 JICARM CSCC[C@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)SC1=S ZINC000040567335 525557601 /nfs/dbraw/zinc/55/76/01/525557601.db2.gz PROUAIIWSWQTHQ-KWZJRMENSA-N -1 0 464.546 4.262 50 10 JICARM Cc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2C(=O)c2ccccc2)cc1C(=O)N1CCOCC1 ZINC000013847072 525605246 /nfs/dbraw/zinc/60/52/46/525605246.db2.gz JYFFSQOZZLULFY-UHFFFAOYSA-N -1 0 498.988 4.153 50 10 JICARM O=C1[N-]C(=S)N(c2ccc(F)cc2)C(=O)/C1=C\c1ccc(OCc2ccccc2F)cc1 ZINC000009259410 527056160 /nfs/dbraw/zinc/05/61/60/527056160.db2.gz SDPKDVVPFPEGAJ-MOSHPQCFSA-N -1 0 450.466 4.375 50 10 JICARM O=C(Oc1cccc(/C=C2/C(=O)[N-]N(c3cccc(Br)c3)C2=O)c1)c1cccs1 ZINC000000666900 553743111 /nfs/dbraw/zinc/74/31/11/553743111.db2.gz PEUYAYRUHCXDPX-BOPFTXTBSA-N -1 0 469.316 4.191 50 10 JICARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccn3CCOc3ccc(C)cc3)C2=O)cc1Cl ZINC000002215752 554097905 /nfs/dbraw/zinc/09/79/05/554097905.db2.gz DZDKVMPYFSXVPX-ZHZULCJRSA-N -1 0 479.920 4.204 50 10 JICARM CCOC(=O)C(=C(C)O)c1c2occ(C(=O)c3ccc(C)cc3)c2c(O)c([O-])c1Br ZINC000002403994 554187456 /nfs/dbraw/zinc/18/74/56/554187456.db2.gz UYUXWHJPWJUMJI-AWEZNQCLSA-N -1 0 475.291 4.382 50 10 aggregator JICARM Cn1c(=O)cc2c3c1ccc([N-]S(=O)(=O)c1ccc(Cl)cc1)c3C(=O)c1ccccc1-2 ZINC000002503431 554229965 /nfs/dbraw/zinc/22/99/65/554229965.db2.gz STNPCQUWYAXFMY-UHFFFAOYSA-N -1 0 450.903 4.204 50 10 JICARM Cc1cc(C)c(S(=O)(=O)Nc2ccc(O)c(C(C(=O)OC(C)C)=C([O-])C(F)(F)F)c2)cc1C ZINC000008857545 554754101 /nfs/dbraw/zinc/75/41/01/554754101.db2.gz RDQKEXWQXUZHRE-LJQANCHMSA-N -1 0 487.496 4.285 50 10 JICARM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4ccc(Cl)c([N+](=O)[O-])c4)o3)C2=O)cc1 ZINC000009310938 555087306 /nfs/dbraw/zinc/08/73/06/555087306.db2.gz ZOSLZJLBOQUSSH-WJDWOHSUSA-N -1 0 451.822 4.483 50 10 JICARM CCOc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)ccc1OCCOc1ccc(C)cc1 ZINC000009333865 555101765 /nfs/dbraw/zinc/10/17/65/555101765.db2.gz VLWXDVLKTZJCCX-HAVVHWLPSA-N -1 0 458.514 4.313 50 10 JICARM COc1ccccc1N1C(=O)[N-]C(=O)C(=Cc2cn(Cc3ccccc3)c3ccccc23)C1=O ZINC000009427899 555193235 /nfs/dbraw/zinc/19/32/35/555193235.db2.gz ABXNGQDKIIXPGT-QNGOZBTKSA-N -1 0 451.482 4.365 50 10 JICARM O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1 ZINC000013548427 555490242 /nfs/dbraw/zinc/49/02/42/555490242.db2.gz INEVCCUQJDEUCE-WOJGMQOQSA-N -1 0 464.821 4.102 50 10 JICARM CCOC(=O)c1ccc(-n2c(C)cc(/C=C3\C(=O)[N-]C(=S)N(c4ccc(C)cc4)C3=O)c2C)cc1 ZINC000013616246 555536342 /nfs/dbraw/zinc/53/63/42/555536342.db2.gz IUKGFUMTTYTEKJ-HZHRSRAPSA-N -1 0 487.581 4.411 50 10 JICARM CCOc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)ccc1OCCCOc1ccccc1 ZINC000013940929 555652055 /nfs/dbraw/zinc/65/20/55/555652055.db2.gz ONLLWLZUNZAOQR-NKFKGCMQSA-N -1 0 458.514 4.395 50 10 JICARM Cc1ccc(OCCOc2ccc(/C=C3/C(=O)[N-]C(=O)N(c4ccc(C)cc4)C3=O)cc2)cc1 ZINC000013943127 555654441 /nfs/dbraw/zinc/65/44/41/555654441.db2.gz LKNUJRHMEYTEIH-ULJHMMPZSA-N -1 0 456.498 4.428 50 10 JICARM CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)c(C)c3)C2=O)cc(Cl)c1O ZINC000022147469 555881823 /nfs/dbraw/zinc/88/18/23/555881823.db2.gz DBHMYUIFDRXNEI-NTUHNPAUSA-N -1 0 479.714 4.182 50 10 JICARM O=C1[N-]N(c2cccc(Cl)c2)C(=O)/C1=C/c1cc(Br)cc(Br)c1O ZINC000083327356 569708708 /nfs/dbraw/zinc/70/87/08/569708708.db2.gz NPWDBFMYLLMPMX-LFYBBSHMSA-N -1 0 472.520 4.032 50 10 JICARM COc1cc([C@@H]2CC(=O)Oc3c(O)c(=O)c4c([O-])cc(-c5ccccc5)oc-4c32)cc(OC)c1OC ZINC000096115586 569734513 /nfs/dbraw/zinc/73/45/13/569734513.db2.gz CKLCLOBIRGAOTC-HNNXBMFYSA-N -1 0 490.464 4.338 50 10 biogenic JICARM COC(=O)C[C@@H]1c2c(nc3sccn32)Oc2cc([O-])c3c(=O)cc(-c4ccc(O)c(O)c4)oc3c21 ZINC000096220950 569738629 /nfs/dbraw/zinc/73/86/29/569738629.db2.gz OTOKYHPOJGLBIC-NSHDSACASA-N -1 0 492.465 4.087 50 10 biogenic JICARM COC(=O)C[C@@H](c1cc(OC)ccc1OC)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096221572 569738956 /nfs/dbraw/zinc/73/89/56/569738956.db2.gz OICBMABQXTUXLB-KRWDZBQOSA-N -1 0 492.480 4.289 50 10 biogenic JICARM COc1ccc([C@@H]2CC(=O)Oc3cc([O-])c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1Cl ZINC000096221547 569739128 /nfs/dbraw/zinc/73/91/28/569739128.db2.gz BFCZKRFEAKKDAU-LBPRGKRZSA-N -1 0 496.855 4.385 50 10 biogenic JICARM O=C1C[C@@H](c2cc(F)c(F)c(F)c2)c2c(cc([O-])c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000096221814 569739254 /nfs/dbraw/zinc/73/92/54/569739254.db2.gz IPIUIUDSXCLDIN-JTQLQIEISA-N -1 0 486.354 4.141 50 10 biogenic JICARM Cc1ccc(S(=O)(=O)[N-]c2ccc(NS(=O)(=O)c3ccc(C)cc3)c3cccnc23)cc1 ZINC000101274467 569788818 /nfs/dbraw/zinc/78/88/18/569788818.db2.gz AVTCXIWRRFKOKH-UHFFFAOYSA-N -1 0 467.572 4.453 50 10 JICARM CC1=NN(c2ccc(Cl)c(C(=O)[O-])c2)C(=O)/C1=C/c1cc2c(cc1Br)OCO2 ZINC000102570340 569814350 /nfs/dbraw/zinc/81/43/50/569814350.db2.gz CRYJHZNYIRFCAK-UUILKARUSA-N -1 0 463.671 4.336 50 10 JICARM COc1cc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)ccc1OCc1ccc(Br)cc1 ZINC000001004910 194002102 /nfs/dbraw/zinc/00/21/02/194002102.db2.gz OAZRLERDZQUEPX-RQZCQDPDSA-N -1 0 494.388 4.323 50 10 JICARM COc1cccc(OCCn2cc(/C=C3/C(=O)[N-]C(=O)N(c4ccccc4)C3=O)c3ccccc32)c1 ZINC000001093735 194022831 /nfs/dbraw/zinc/02/28/31/194022831.db2.gz IEISXOWVOJUFJA-JLPGSUDCSA-N -1 0 481.508 4.395 50 10 biogenic JICARM O=C([O-])[C@@H]1Cc2c3ccccc3[nH]c2[C@@H](c2cc(Br)cc(Br)c2[O-])[NH2+]1 ZINC000001831407 194148249 /nfs/dbraw/zinc/14/82/49/194148249.db2.gz IMRBQGSREDBCOA-GOEBONIOSA-N -1 0 466.129 4.087 50 10 biogenic JICARM Cc1ccc(N2C(=O)/C(=C/c3cccn3-c3ccc(Br)cc3)C(=O)[N-]C2=S)cc1 ZINC000002979889 194193003 /nfs/dbraw/zinc/19/30/03/194193003.db2.gz LMIRHMDZXNFCFD-CPNJWEJPSA-N -1 0 466.360 4.380 50 10 JICARM CCOc1ccc(Br)cc1/C=C1\C(=O)[N-]N(c2ccc(Br)cc2)C1=O ZINC000003038705 194214710 /nfs/dbraw/zinc/21/47/10/194214710.db2.gz UXPRVEXODJNGMH-XNTDXEJSSA-N -1 0 466.129 4.072 50 10 JICARM Cc1cc2c(n1-c1cccc(S(=O)(=O)N3CCCCCC3)c1)CCC(C(=O)C(F)(F)F)=C2[O-] ZINC000003230710 194245692 /nfs/dbraw/zinc/24/56/92/194245692.db2.gz CFTXFXQRLWGKLY-SFHVURJKSA-N -1 0 482.524 4.227 50 10 JICARM Cc1c(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)c2ccccc2n1Cc1ccc([N+](=O)[O-])cc1 ZINC000009310691 194683894 /nfs/dbraw/zinc/68/38/94/194683894.db2.gz ROTGQWGHYFLQMY-VXLYETTFSA-N -1 0 467.528 4.192 50 10 JICARM COc1ccc(C=C2C(=O)[N-]C(=S)N(c3cccc(Br)c3)C2=O)cc1[N+](=O)[O-] ZINC000002919946 523409028 /nfs/dbraw/zinc/40/90/28/523409028.db2.gz DJEYXXNWDBWDAR-NTUHNPAUSA-N -1 0 462.281 4.038 50 10 JICARM CCc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3cc([N+](=O)[O-])ccc3[O-])C2=O)cc1 ZINC000036094401 523874243 /nfs/dbraw/zinc/87/42/43/523874243.db2.gz YIPZIGIXNVQXOI-WQRHYEAKSA-N -1 0 457.533 4.093 50 10 JICARM COc1ccc(N2CCN([C@@H](c3sc4nc(C)nn4c3[O-])c3cccc(Cl)c3)CC2)cc1 ZINC000023157801 524431113 /nfs/dbraw/zinc/43/11/13/524431113.db2.gz DJYFBEFIVFORSY-HXUWFJFHSA-N -1 0 469.998 4.378 50 10 JICARM COc1ccc(N2CCN(c3cc(C(=O)[O-])c4cc(NC(=O)CC(C)C)ccc4n3)CC2)cc1 ZINC000033260702 524435081 /nfs/dbraw/zinc/43/50/81/524435081.db2.gz AQXNLENCHBFKQS-UHFFFAOYSA-N -1 0 462.550 4.253 50 10 JICARM COc1cccc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Br)cc3C)C2=O)c1OC(C)C ZINC000001164167 525766559 /nfs/dbraw/zinc/76/65/59/525766559.db2.gz TZUOVWGHHMDDQR-LFIBNONCSA-N -1 0 489.391 4.385 50 10 JICARM O=C(NC[C@H]1CCCO1)c1c2c(sc1[N-]S(=O)(=O)c1ccc3ccccc3c1)CCC2 ZINC000028249628 526600891 /nfs/dbraw/zinc/60/08/91/526600891.db2.gz NXCLDRFKVPCSCJ-QGZVFWFLSA-N -1 0 456.589 4.100 50 10 JICARM Cc1cccc(N2C(=O)C(=Cc3cn(CC(=O)N4CCCC4)c4ccccc34)C(=O)[N-]C2=S)c1 ZINC000000634522 553720393 /nfs/dbraw/zinc/72/03/93/553720393.db2.gz DHWATHHFVOAOLR-KGENOOAVSA-N -1 0 472.570 4.244 50 10 JICARM CCOc1cc(Br)c(/C=C2/C(=O)[N-]C(=S)N(c3ccc(C)cc3C)C2=O)cc1OC ZINC000000664562 553741061 /nfs/dbraw/zinc/74/10/61/553741061.db2.gz AQPQFCAHNOCDOQ-DHDCSXOGSA-N -1 0 489.391 4.305 50 10 JICARM CC(C)OC(=O)C(=C([O-])C(F)(F)F)c1cc(NS(=O)(=O)c2ccc(Cl)cc2)ccc1O ZINC000006214564 554520095 /nfs/dbraw/zinc/52/00/95/554520095.db2.gz KWXYJTMBWYPVLM-INIZCTEOSA-N -1 0 479.860 4.013 50 10 JICARM COc1ccc(-c2ccc(/C=C3/SC(=S)N([C@H](C(=O)[O-])C(C)C)C3=O)o2)c([N+](=O)[O-])c1 ZINC000008818991 554703294 /nfs/dbraw/zinc/70/32/94/554703294.db2.gz DGCCOYKRQLLLSU-NDCSFFLDSA-N -1 0 462.505 4.174 50 10 JICARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccn3CCOc3cc(C)cc(C)c3)C2=O)cc1 ZINC000009165349 554951078 /nfs/dbraw/zinc/95/10/78/554951078.db2.gz VHGZBHCSTHZFGU-JJIBRWJFSA-N -1 0 457.530 4.413 50 10 JICARM Cc1ccc(NC(=O)Cn2cc(/C=C3\C(=O)[N-]C(=O)N(c4ccc(F)cc4)C3=O)c3ccccc32)cc1 ZINC000009260030 555034302 /nfs/dbraw/zinc/03/43/02/555034302.db2.gz HPZAZQUFOIPSMZ-OEAKJJBVSA-N -1 0 496.498 4.394 50 10 JICARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccn3Cc3ccc(F)cc3)C2=O)cc1Cl ZINC000009428717 555194427 /nfs/dbraw/zinc/19/44/27/555194427.db2.gz BNQPSSLFEIVNEV-WQRHYEAKSA-N -1 0 453.857 4.004 50 10 JICARM COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3cccc(C)c3)C2=O)ccc1OCCOc1ccc(C)cc1 ZINC000009660281 555364017 /nfs/dbraw/zinc/36/40/17/555364017.db2.gz OAKWKRDLXKOETK-KQWNVCNZSA-N -1 0 486.524 4.436 50 10 JICARM Cc1cccc(N2C(=O)[N-]C(=O)C(=Cc3ccccc3OCCOc3ccc([N+](=O)[O-])cc3)C2=O)c1 ZINC000009730910 555466997 /nfs/dbraw/zinc/46/69/97/555466997.db2.gz QJPWTVWQSCXUCI-JWGURIENSA-N -1 0 487.468 4.027 50 10 JICARM Cc1cc(/C=C2\C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)c(C)n1-c1ccc(Br)cc1 ZINC000013536651 555488627 /nfs/dbraw/zinc/48/86/27/555488627.db2.gz HVDHKGCWRKMQFU-YBFXNURJSA-N -1 0 468.307 4.112 50 10 JICARM Cc1ccc(OCCn2cc(/C=C3\C(=O)[N-]C(=O)N(Cc4ccco4)C3=O)c3ccccc32)cc1 ZINC000013536203 555488744 /nfs/dbraw/zinc/48/87/44/555488744.db2.gz MZQZXABLVSLBPY-HZHRSRAPSA-N -1 0 469.497 4.284 50 10 JICARM CC(C)C[C@]1(C(=O)[O-])[NH2+][C@H](c2cc(Cl)cc(Cl)c2[O-])[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21 ZINC000015277547 555893192 /nfs/dbraw/zinc/89/31/92/555893192.db2.gz ZOZMIIGYXSSJBB-JFNLIGNMSA-N -1 0 477.344 4.019 50 10 JICARM CN(C)c1ccc([C@@H]2C(S(=O)(=O)c3ccccc3)=C([O-])C(=O)N2c2ccc(F)cc2)cc1 ZINC000071328674 569697062 /nfs/dbraw/zinc/69/70/62/569697062.db2.gz BGTPWQFCFBINNO-OAQYLSRUSA-N -1 0 452.507 4.223 50 10 JICARM O=c1cc(-c2ccccc2)oc2c1c([O-])c(O)c1c2[C@H](c2coc3ccccc3c2=O)CC(=O)O1 ZINC000096113912 569733063 /nfs/dbraw/zinc/73/30/63/569733063.db2.gz FAGYRKURRITTCW-HNNXBMFYSA-N -1 0 468.417 4.419 50 10 biogenic JICARM COc1cc([C@H]2CC(=O)Oc3c(O)c(=O)c4c([O-])cc(-c5ccccc5)oc-4c32)cc2c1OCO2 ZINC000096114039 569733137 /nfs/dbraw/zinc/73/31/37/569733137.db2.gz CIFXJZXSCLYNOF-CQSZACIVSA-N -1 0 474.421 4.050 50 10 biogenic JICARM CCOC(=O)c1c2c(sc1NC=C1C(=O)[N-]C(=O)N(c3cccc(Cl)c3)C1=O)CCCC2 ZINC000101357749 569794196 /nfs/dbraw/zinc/79/41/96/569794196.db2.gz QQPAHRQOBFIBGC-RVDMUPIBSA-N -1 0 473.938 4.036 50 10 JICARM CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)c(Cl)c3)C2=O)c(Br)cc1O ZINC000001116599 194030312 /nfs/dbraw/zinc/03/03/12/194030312.db2.gz GJEDICZMXKTCFG-MLPAPPSSSA-N -1 0 479.714 4.182 50 10 JICARM COCCN1C(=O)/C(=C/c2ccc(OCc3ccc(C(=O)[O-])cc3)c(Cl)c2)SC1=S ZINC000002986278 194195511 /nfs/dbraw/zinc/19/55/11/194195511.db2.gz WFXBIEKNJFIUNV-WQRHYEAKSA-N -1 0 463.964 4.465 50 10 JICARM O=C([O-])c1cc(Br)ccc1NC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O ZINC000008584286 194456483 /nfs/dbraw/zinc/45/64/83/194456483.db2.gz KTXSLDOATQLSNH-UHFFFAOYSA-N -1 0 479.286 4.196 50 10 JICARM COc1cc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)ccc1OC(=O)C12CC3CC(CC(C3)C1)C2 ZINC000009296718 194672755 /nfs/dbraw/zinc/67/27/55/194672755.db2.gz DQHLLLONJMWROE-UFWORHAWSA-N -1 0 487.599 4.103 50 10 JICARM CN(C)c1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)o1 ZINC000012631540 195063871 /nfs/dbraw/zinc/06/38/71/195063871.db2.gz DJAPXYCNFWSGKB-WSDLNYQXSA-N -1 0 459.546 4.480 50 10 JICARM CCCc1cc(Sc2ccc([N-]S(=O)(=O)c3cccc4nsnc43)cc2)n2ncnc2n1 ZINC000033276034 521386221 /nfs/dbraw/zinc/38/62/21/521386221.db2.gz GGDSVIUYFHZOIN-UHFFFAOYSA-N -1 0 483.604 4.034 50 10 JICARM COc1cc(OC)c(-c2c3oc4c(ccc(O)c4[O-])c3nc3c2c(=O)[nH]n3C(C)C)cc1OC ZINC000085876941 522783586 /nfs/dbraw/zinc/78/35/86/522783586.db2.gz GZZYGLKOGVGFBE-UHFFFAOYSA-N -1 0 465.462 4.309 50 10 biogenic JICARM CCOc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cc(Cl)cc(Cl)c3)C2=O)ccc1OC ZINC000096234383 535658950 /nfs/dbraw/zinc/65/89/50/535658950.db2.gz RZCIJRLAOVORDH-GIDUJCDVSA-N -1 0 451.331 4.232 50 10 JICARM CCOc1cc(/C=C2/C(=O)[N-]N(c3ccc(C)c(C)c3)C2=O)ccc1OC(=O)c1cccs1 ZINC000000660447 553739133 /nfs/dbraw/zinc/73/91/33/553739133.db2.gz HXMVAOBETLEZFA-UYRXBGFRSA-N -1 0 462.527 4.444 50 10 JICARM CCOc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C)cc3)C2=O)cc(Br)c1OCC ZINC000000716407 553768809 /nfs/dbraw/zinc/76/88/09/553768809.db2.gz UXXXFCGEVJYIHC-MHWRWJLKSA-N -1 0 489.391 4.386 50 10 JICARM Cc1cc(C)c(S(=O)(=O)Nc2ccc(O)c(C(C(=O)OC(C)C)=C([O-])C(F)(F)F)c2)cc1C ZINC000002483502 554226094 /nfs/dbraw/zinc/22/60/94/554226094.db2.gz RDQKEXWQXUZHRE-IBGZPJMESA-N -1 0 487.496 4.285 50 10 JICARM CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCc4ccccc4)c(OC)c3)C2=O)cc1 ZINC000006508340 554548177 /nfs/dbraw/zinc/54/81/77/554548177.db2.gz BLHBGYNHACZPKQ-JCMHNJIXSA-N -1 0 472.497 4.339 50 10 JICARM COc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccccc3C(=O)[O-])C2=O)cc1OC ZINC000008819461 554704957 /nfs/dbraw/zinc/70/49/57/554704957.db2.gz LHHTXKGWAXRVLN-UYRXBGFRSA-N -1 0 486.571 4.022 50 10 JICARM Cc1oc2c(ccc([O-])c2C[N@@H+]2CCC[C@@H]2C(=O)[O-])c(=O)c1Oc1ccccc1Br ZINC000008996076 554856678 /nfs/dbraw/zinc/85/66/78/554856678.db2.gz LEMOIJJBFSLQAV-MRXNPFEDSA-N -1 0 474.307 4.411 50 10 biogenic JICARM Cc1cccc(N2C(=O)[N-]C(=O)C(=Cc3cn(CC(=O)Nc4ccccc4)c4ccccc34)C2=O)c1 ZINC000008997420 554858961 /nfs/dbraw/zinc/85/89/61/554858961.db2.gz QYZPCBLVJLOODE-HZHRSRAPSA-N -1 0 478.508 4.459 50 10 JICARM O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cccc(OCCOc2ccccc2)c1 ZINC000009144687 554936302 /nfs/dbraw/zinc/93/63/02/554936302.db2.gz QWGUAGXAUUGMCK-CJLVFECKSA-N -1 0 462.889 4.464 50 10 JICARM CC1=NN(c2ccc(C(=O)[O-])cc2)C(=O)/C1=C\c1ccc(-c2ccc3c(c2)C(=O)N(C(C)C)C3=O)o1 ZINC000009553585 555349944 /nfs/dbraw/zinc/34/99/44/555349944.db2.gz AMAZOHBIPIBVCJ-BKUYFWCQSA-N -1 0 483.480 4.455 50 10 JICARM COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)o1 ZINC000013546437 555489959 /nfs/dbraw/zinc/48/99/59/555489959.db2.gz WMNJRHLDBMFWRL-BOPFTXTBSA-N -1 0 467.821 4.183 50 10 JICARM COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)o1 ZINC000013616179 555536288 /nfs/dbraw/zinc/53/62/88/555536288.db2.gz XUWQPKGYVURSOD-XDHOZWIPSA-N -1 0 461.430 4.147 50 10 JICARM CC[C@H](C)c1ccc(OCCn2cccc2/C=C2/C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)cc1 ZINC000013660126 555555820 /nfs/dbraw/zinc/55/58/20/555555820.db2.gz CEIGJHMFFLPSKB-PAJXCOJRSA-N -1 0 461.518 4.336 50 10 JICARM COc1ccc(C=C2C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)cc1COc1ccc(NC(C)=O)cc1 ZINC000013689348 555582928 /nfs/dbraw/zinc/58/29/28/555582928.db2.gz OBHUPPRMYBJYSQ-XKZIYDEJSA-N -1 0 489.484 4.328 50 10 JICARM Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C1\CCn2c1nc1cc(C(=O)[O-])ccc1c2=O ZINC000014360486 555799052 /nfs/dbraw/zinc/79/90/52/555799052.db2.gz ZWKZJAIJHKQLCP-JLHYYAGUSA-N -1 0 450.857 4.326 50 10 JICARM CCOc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3)C2=O)cc(Br)c1OCC ZINC000022130569 555879751 /nfs/dbraw/zinc/87/97/51/555879751.db2.gz ZGATYJSDZSMOPS-XNTDXEJSSA-N -1 0 475.364 4.078 50 10 JICARM COc1ccc(-n2cccc2/C=C2\C(=O)[N-]C(=O)N(c3cccc(Cl)c3Cl)C2=O)cc1 ZINC000022215567 555885168 /nfs/dbraw/zinc/88/51/68/555885168.db2.gz UOWNIPBTIKTRAT-FOWTUZBSSA-N -1 0 456.285 4.459 50 10 JICARM Cc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)c(C)n1-c1cccnc1 ZINC000012363187 555958589 /nfs/dbraw/zinc/95/85/89/555958589.db2.gz GAFZRADZSROXCN-ODLFYWEKSA-N -1 0 481.375 4.083 50 10 JICARM CCOc1cc(/C=C2\SC(=S)N(NC(=O)c3ccc(C)cc3Cl)C2=O)cc([N+](=O)[O-])c1[O-] ZINC000012364237 555959330 /nfs/dbraw/zinc/95/93/30/555959330.db2.gz VYBHLFYXZKRUJL-SXGWCWSVSA-N -1 0 493.950 4.207 50 10 JICARM CCc1nc2sc([C@H](c3ccccc3F)N3CCN(c4ccc(OC)cc4)CC3)c([O-])n2n1 ZINC000022854957 555962113 /nfs/dbraw/zinc/96/21/13/555962113.db2.gz SVBKCWUQWGKZHS-NRFANRHFSA-N -1 0 467.570 4.118 50 10 JICARM COc1cc(/C=C2/C(=O)[N-]N(c3cccc(Br)c3)C2=O)cc(Cl)c1OC(C)C ZINC000015746077 555984375 /nfs/dbraw/zinc/98/43/75/555984375.db2.gz BKIMCYRXKJLGQQ-CHHVJCJISA-N -1 0 465.731 4.360 50 10 JICARM COC(=O)Cn1cc(C=C2C(=O)[N-]C(=S)N(c3cccc(Cl)c3)C2=O)c2ccccc21 ZINC000015769381 555988348 /nfs/dbraw/zinc/98/83/48/555988348.db2.gz GBSCCORFNMTVOL-RQZCQDPDSA-N -1 0 453.907 4.139 50 10 JICARM O=C(Oc1cccc(/C=C2/C(=O)[N-]N(c3cccc(C(F)(F)F)c3)C2=O)c1)c1cccs1 ZINC000015945300 556081190 /nfs/dbraw/zinc/08/11/90/556081190.db2.gz HQHFTXJZLVRYFO-BOPFTXTBSA-N -1 0 458.417 4.448 50 10 JICARM CCC[C@@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(-c3ccc(OC)cc3[N+](=O)[O-])o2)SC1=S ZINC000013073911 556274269 /nfs/dbraw/zinc/27/42/69/556274269.db2.gz VMOKQYDFUYHEPJ-FBJMNJBLSA-N -1 0 462.505 4.318 50 10 JICARM CCOC(=O)c1c(C)n(-c2ccccc2)c2cc(Br)c([O-])c(CN3CCOCC3)c21 ZINC000019830915 556397935 /nfs/dbraw/zinc/39/79/35/556397935.db2.gz HGAKTHVSBICUOU-UHFFFAOYSA-N -1 0 473.367 4.416 50 10 JICARM O=C([O-])CN1C(=O)/C(=C/c2cc(Br)ccc2OCc2ccccc2)SC1=S ZINC000071795535 569698549 /nfs/dbraw/zinc/69/85/49/569698549.db2.gz GAMINWBNUDKWPK-SXGWCWSVSA-N -1 0 464.362 4.314 50 10 JICARM COC(=O)C[C@@H](c1ccc(C)c(C)c1)c1c(=O)cc([O-])c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000096116073 569735138 /nfs/dbraw/zinc/73/51/38/569735138.db2.gz JOTMPZRXLUQWOA-INIZCTEOSA-N -1 0 492.480 4.300 50 10 biogenic JICARM COC(=O)C[C@H](c1ccnn1C(C)C)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096221227 569738645 /nfs/dbraw/zinc/73/86/45/569738645.db2.gz GWYYONZBSVBPSG-OAHLLOKOSA-N -1 0 464.474 4.049 50 10 biogenic JICARM COC(=O)C[C@H]1c2c(nc3sccn32)Oc2c(O)c([O-])c3c(=O)cc(-c4ccccc4)oc3c21 ZINC000096221744 569739116 /nfs/dbraw/zinc/73/91/16/569739116.db2.gz DXVJAXVAXKEUNV-GFCCVEGCSA-N -1 0 476.466 4.381 50 10 biogenic JICARM COC(=O)C[C@@H](c1cccc2nccnc21)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096221923 569739208 /nfs/dbraw/zinc/73/92/08/569739208.db2.gz OKEDDNUCCRQTEW-INIZCTEOSA-N -1 0 484.464 4.215 50 10 biogenic JICARM COC(=O)C[C@H](c1ccc(C(=O)OC)cc1)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096222248 569739387 /nfs/dbraw/zinc/73/93/87/569739387.db2.gz WULUNHUSIGHELC-QGZVFWFLSA-N -1 0 490.464 4.058 50 10 biogenic JICARM COC(=O)C[C@@H](c1cc(OC)cc(OC)c1)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096222883 569739851 /nfs/dbraw/zinc/73/98/51/569739851.db2.gz HVVDJPMXDVRCIL-SFHVURJKSA-N -1 0 492.480 4.289 50 10 biogenic JICARM CC(C)C[C@]1(C(=O)[O-])[NH2+][C@H](c2cc(Cl)cc(Cl)c2[O-])[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21 ZINC000248158973 570075733 /nfs/dbraw/zinc/07/57/33/570075733.db2.gz FNMUJZMCLRXZHS-RGKFVRLKSA-N -1 0 491.371 4.014 50 10 JICARM CCOC(=O)c1ccc(-c2ccc(/C=C3/C(=O)[N-]N(c4cccc(Br)c4)C3=O)o2)cc1 ZINC000001084684 194021068 /nfs/dbraw/zinc/02/10/68/194021068.db2.gz BRPPOZVIVFYVTO-UYRXBGFRSA-N -1 0 481.302 4.347 50 10 JICARM O=C([O-])CN1C(=O)/C(=C/c2cc([N+](=O)[O-])ccc2OCc2ccccc2Cl)SC1=S ZINC000001889481 194152523 /nfs/dbraw/zinc/15/25/23/194152523.db2.gz QVPKEZUIXWDLBG-PXNMLYILSA-N -1 0 464.908 4.113 50 10 JICARM Cc1cc(C(=O)[O-])ccc1-c1ccc(/C=C2/SC(=S)N(NC(=O)c3ccccc3)C2=O)o1 ZINC000003764283 194359896 /nfs/dbraw/zinc/35/98/96/194359896.db2.gz SQDMMJQZQTURJR-XDHOZWIPSA-N -1 0 464.524 4.499 50 10 JICARM CCOc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C)cc3C)C2=O)c(Br)cc1O ZINC000009323219 194691500 /nfs/dbraw/zinc/69/15/00/194691500.db2.gz KBNHNAPIESLYAY-RIYZIHGNSA-N -1 0 475.364 4.002 50 10 JICARM CCOc1cc(OCC)c(/C=C2\C(=O)[N-]C(=S)N(c3cccc(F)c3)C2=O)cc1Br ZINC000001164052 520770519 /nfs/dbraw/zinc/77/05/19/520770519.db2.gz SXKWVPFAFRMPHP-OVCLIPMQSA-N -1 0 493.354 4.217 50 10 JICARM COC(=O)COc1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc(C(C)(C)C)cc3)C2=O)cc1OC ZINC000001199445 523219810 /nfs/dbraw/zinc/21/98/10/523219810.db2.gz WSCPBXOSYNXVDD-LDADJPATSA-N -1 0 466.490 4.051 50 10 JICARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OC(=O)c4cccc(OC)c4)cc3)C2=O)cc1 ZINC000016247182 523962649 /nfs/dbraw/zinc/96/26/49/523962649.db2.gz MFXIVGAKYHPQDF-HAHDFKILSA-N -1 0 470.481 4.143 50 10 JICARM Cc1ccc(N2CCN(C3=NC(=O)/C(=C\c4ccc([O-])c([N+](=O)[O-])c4)S3)CC2)cc1Cl ZINC000036218346 524962499 /nfs/dbraw/zinc/96/24/99/524962499.db2.gz AUWSOYHMVGJKHY-YBFXNURJSA-N -1 0 458.927 4.055 50 10 JICARM Cc1oc2c(ccc([O-])c2CN2CCN(C)CC2)c(=O)c1Oc1ccccc1Br ZINC000020412355 526779394 /nfs/dbraw/zinc/77/93/94/526779394.db2.gz DLGYDYZESYNAJC-UHFFFAOYSA-N -1 0 459.340 4.109 50 10 JICARM O=C1/C(=C2\Sc3ccccc3N2CCCS(=O)(=O)[O-])SC(=S)N1c1ccccc1 ZINC000018106070 526944690 /nfs/dbraw/zinc/94/46/90/526944690.db2.gz UIJPWAAHRCPQHN-FBMGVBCBSA-N -1 0 464.615 4.111 50 10 JICARM O=C([O-])CCCN1C(=O)/C(=C2/C(=O)N(Cc3ccc(Cl)cc3)c3ccccc32)SC1=S ZINC000016266578 527585130 /nfs/dbraw/zinc/58/51/30/527585130.db2.gz PHEXWOGOEJUDMI-HNENSFHCSA-N -1 0 472.975 4.323 50 10 JICARM Cc1cc(Br)ccc1N1C(=O)/C(=C/c2ccc(N3CCCC3)cc2)C(=O)[N-]C1=S ZINC000000655841 553736196 /nfs/dbraw/zinc/73/61/96/553736196.db2.gz BAYPANHOPVNOFK-QGOAFFKASA-N -1 0 470.392 4.189 50 10 JICARM O=C1[N-]C(=S)N(c2ccccc2F)C(=O)/C1=C\c1ccccc1OCc1ccc(F)cc1 ZINC000001184217 553930037 /nfs/dbraw/zinc/93/00/37/553930037.db2.gz DPICWDAYTMOSAI-AQTBWJFISA-N -1 0 450.466 4.375 50 10 JICARM O=C1[N-]C(=O)N(Cc2ccco2)C(=O)/C1=C\c1cn(CCCOc2ccccc2)c2ccccc12 ZINC000002316573 554145992 /nfs/dbraw/zinc/14/59/92/554145992.db2.gz JODIXHFLOIJLQL-KQWNVCNZSA-N -1 0 469.497 4.365 50 10 JICARM COc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccc(C(=O)[O-])cc3)C2=O)cc1 ZINC000002372485 554171497 /nfs/dbraw/zinc/17/14/97/554171497.db2.gz JAAXXJAUZUVEJB-AQTBWJFISA-N -1 0 456.545 4.014 50 10 JICARM COc1ccc(S(=O)(=O)Nc2cc(C)c([O-])c(S(=O)(=O)c3ccccc3)c2C(C)C)cc1 ZINC000002503812 554230288 /nfs/dbraw/zinc/23/02/88/554230288.db2.gz XUJUOIYPCIBZKX-UHFFFAOYSA-N -1 0 475.588 4.466 50 10 JICARM O=C1[N-]C(=O)N(c2cccc(F)c2)C(=O)/C1=C/c1cccn1-c1ccc(Br)cc1 ZINC000002979448 554416888 /nfs/dbraw/zinc/41/68/88/554416888.db2.gz POHUFQRPWREKFE-LDADJPATSA-N -1 0 454.255 4.045 50 10 JICARM COc1cccc(N2C(=O)[N-]C(=O)C(=Cc3cn(Cc4ccccc4)c4ccccc34)C2=O)c1 ZINC000008398765 554573695 /nfs/dbraw/zinc/57/36/95/554573695.db2.gz TZAODOPCZDUXDZ-OEAKJJBVSA-N -1 0 451.482 4.365 50 10 JICARM Cc1ccc(OCCCOc2ccc(C=C3C(=O)[N-]C(=O)N(Cc4ccco4)C3=O)cc2)cc1 ZINC000008913878 554806825 /nfs/dbraw/zinc/80/68/25/554806825.db2.gz DCNAPGMSXTZUNI-XQNSMLJCSA-N -1 0 460.486 4.302 50 10 JICARM Cc1cccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCCOc4ccc([N+](=O)[O-])cc4)cc3)C2=O)c1 ZINC000009057111 554876314 /nfs/dbraw/zinc/87/63/14/554876314.db2.gz LKSYYEMDAMMJDW-KQWNVCNZSA-N -1 0 487.468 4.027 50 10 JICARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccn3CCOc3cccc(C)c3)C2=O)cc1Cl ZINC000009168351 554952403 /nfs/dbraw/zinc/95/24/03/554952403.db2.gz DABGMSKYJVAQHZ-XSFVSMFZSA-N -1 0 479.920 4.204 50 10 JICARM COc1ccc(OC)c(N2C(=O)[N-]C(=O)C(=Cc3cn(Cc4ccccc4)c4ccccc34)C2=O)c1 ZINC000009185701 554958315 /nfs/dbraw/zinc/95/83/15/554958315.db2.gz TTWLDNSWJCOLDR-HMAPJEAMSA-N -1 0 481.508 4.373 50 10 JICARM O=C1[N-]C(=O)N(c2ccccc2F)C(=O)/C1=C\c1cccn1-c1ccc(Br)cc1 ZINC000009310205 555085838 /nfs/dbraw/zinc/08/58/38/555085838.db2.gz VNRKWQPMBDITBG-VBKFSLOCSA-N -1 0 454.255 4.045 50 10 JICARM COc1ccc(N2C(=O)/C(=C\c3ccc(-c4ccc(Cl)c([N+](=O)[O-])c4)o3)C(=O)[N-]C2=S)cc1 ZINC000009311378 555087721 /nfs/dbraw/zinc/08/77/21/555087721.db2.gz ZJGHNZWFRHPWHQ-WJDWOHSUSA-N -1 0 483.889 4.348 50 10 JICARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(Cc4ccccc4)c4ccccc34)C2=O)cc1 ZINC000009327511 555097871 /nfs/dbraw/zinc/09/78/71/555097871.db2.gz OHPUEWGXKRYVOL-HAHDFKILSA-N -1 0 451.482 4.365 50 10 JICARM O=C([N-]N1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)SC1=S)c1ccccc1[N+](=O)[O-] ZINC000009367605 555129989 /nfs/dbraw/zinc/12/99/89/555129989.db2.gz SPVYANXSWHTVQK-WOJGMQOQSA-N -1 0 496.482 4.309 50 10 JICARM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4ccc([N+](=O)[O-])cc4)o3)C2=O)cc1Cl ZINC000009428727 555194519 /nfs/dbraw/zinc/19/45/19/555194519.db2.gz OQLODXOJLVDHGH-BOPFTXTBSA-N -1 0 451.822 4.483 50 10 JICARM COc1cccc(OCCOc2ccc(Cl)cc2/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)c1 ZINC000009434393 555205357 /nfs/dbraw/zinc/20/53/57/555205357.db2.gz TYCZMLJTZAMVBD-JCMHNJIXSA-N -1 0 464.905 4.268 50 10 JICARM CCc1nc2sc([C@@H](c3cccs3)N3CCN(c4ccc(OC)cc4)CC3)c([O-])n2n1 ZINC000009716964 555450658 /nfs/dbraw/zinc/45/06/58/555450658.db2.gz WKJIARFTCOCMDY-LJQANCHMSA-N -1 0 455.609 4.041 50 10 JICARM COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)ccc1OCCOc1ccc(C)cc1 ZINC000013893128 555641157 /nfs/dbraw/zinc/64/11/57/555641157.db2.gz AFSCFKDVYVDACT-KQWNVCNZSA-N -1 0 486.524 4.436 50 10 JICARM COc1ccc2ccccc2c1/C=C1/C(=O)[N-]C(=O)N(c2cccc(Br)c2)C1=O ZINC000015013071 555854706 /nfs/dbraw/zinc/85/47/06/555854706.db2.gz ADEUYOLVESYYHF-PDGQHHTCSA-N -1 0 451.276 4.277 50 10 JICARM COC(=O)c1ccccc1-n1c(C)cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(C)cc3C)C2=O)c1C ZINC000015013466 555855157 /nfs/dbraw/zinc/85/51/57/555855157.db2.gz WEJUNMDVTUUGOR-STZFKDTASA-N -1 0 487.581 4.329 50 10 JICARM Cc1cc(/C=C2/NC(=O)[N-]C2=O)c(C)n1-c1sc2c(c1C(=O)Nc1ccccc1)CCCC2 ZINC000015013853 555855444 /nfs/dbraw/zinc/85/54/44/555855444.db2.gz FHCRRAYQSPXYON-CPNJWEJPSA-N -1 0 460.559 4.467 50 10 JICARM O=C([O-])CN1C(=O)/C(=C\c2ccc(-c3cccc4c3C(=O)c3ccccc3C4=O)o2)SC1=S ZINC000022064605 555868729 /nfs/dbraw/zinc/86/87/29/555868729.db2.gz UPTAZTPNSDPSBK-VCHYOVAHSA-N -1 0 475.503 4.008 50 10 JICARM CCc1ccc(/C=C2/SC(=S)N(CCCC(=O)Nc3cc([N+](=O)[O-])ccc3[O-])C2=O)cc1 ZINC000022228761 555887600 /nfs/dbraw/zinc/88/76/00/555887600.db2.gz CVANRVMWPYRJAG-XDHOZWIPSA-N -1 0 471.560 4.483 50 10 JICARM CCOc1ccc([C@H](c2sc3nc(CC)nn3c2[O-])N2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000022854994 555962429 /nfs/dbraw/zinc/96/24/29/555962429.db2.gz RUWNCTYCIPVACT-HSZRJFAPSA-N -1 0 493.633 4.378 50 10 JICARM Cc1cccc(N2C(=O)/C(=C\c3cn(CC(=O)Nc4ccccc4)c4ccccc34)C(=O)[N-]C2=S)c1 ZINC000015745770 555983996 /nfs/dbraw/zinc/98/39/96/555983996.db2.gz WXOZKPZVVQWGIE-HAHDFKILSA-N -1 0 494.576 4.420 50 10 JICARM CC(=O)Nc1ccc(-n2c(C)cc(/C=C3/C(=O)[N-]C(=S)N(c4ccc(F)cc4)C3=O)c2C)cc1 ZINC000017145906 556225864 /nfs/dbraw/zinc/22/58/64/556225864.db2.gz TUSDUPSDUZRTMZ-XKZIYDEJSA-N -1 0 476.533 4.023 50 10 JICARM Cc1cccc(N2C(=O)[N-]C(=O)C(=Cc3cn(CC(=O)N4CCCC4)c4ccccc34)C2=O)c1C ZINC000027549119 556295867 /nfs/dbraw/zinc/29/58/67/556295867.db2.gz HTKXHDLJTNSOQA-KGENOOAVSA-N -1 0 470.529 4.387 50 10 JICARM COc1ccc(Oc2c(=O)c3ccc([O-])c(CN4CCOCC4)c3oc2C(F)(F)F)cc1 ZINC000019789764 556369978 /nfs/dbraw/zinc/36/99/78/556369978.db2.gz SLZPPYIFSVHUQP-UHFFFAOYSA-N -1 0 451.397 4.151 50 10 biogenic JICARM CCOC(=O)c1c2c(sc1-n1c(C)cc(C=C3C(=O)[N-]C(=O)N(C)C3=O)c1C)CCCC2 ZINC000033927761 569637883 /nfs/dbraw/zinc/63/78/83/569637883.db2.gz OPNMUCMNGIQRPP-WJDWOHSUSA-N -1 0 455.536 4.143 50 10 JICARM C[C@H]1CN(c2cc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)[O-])cn3C2CC2)CCN1/N=N/c1ccc(F)cc1 ZINC000072434009 569704108 /nfs/dbraw/zinc/70/41/08/569704108.db2.gz VIFZJUSCGVOCJB-XFJJUJPYSA-N -1 0 494.483 4.291 50 10 JICARM COc1ccc2occ([C@H]3CC(=O)Oc4c(O)c([O-])c5c(=O)cc(-c6ccccc6)oc5c43)c(=O)c2c1 ZINC000096114277 569733311 /nfs/dbraw/zinc/73/33/11/569733311.db2.gz MUYHCGYDOWMTBU-OAHLLOKOSA-N -1 0 498.443 4.427 50 10 biogenic JICARM COc1ccc([C@H]2CC(=O)Oc3c(O)c([O-])c4c(=O)cc(-c5ccccc5)oc4c32)cc1OC ZINC000096115987 569734832 /nfs/dbraw/zinc/73/48/32/569734832.db2.gz UDZUGYBUAQIGPE-OAHLLOKOSA-N -1 0 460.438 4.329 50 10 biogenic JICARM COc1ccc([C@H]2CC(=O)Oc3cc([O-])c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1Cl ZINC000096221548 569739095 /nfs/dbraw/zinc/73/90/95/569739095.db2.gz BFCZKRFEAKKDAU-GFCCVEGCSA-N -1 0 496.855 4.385 50 10 biogenic JICARM COC(=O)C[C@H](c1cccc2nccnc21)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096221924 569739244 /nfs/dbraw/zinc/73/92/44/569739244.db2.gz OKEDDNUCCRQTEW-MRXNPFEDSA-N -1 0 484.464 4.215 50 10 biogenic JICARM COc1cc(S(=O)(=O)Nc2ccccc2)ccc1N=Cc1c(C)[n-]n(-c2ccccc2)c1=O ZINC000110454987 569860837 /nfs/dbraw/zinc/86/08/37/569860837.db2.gz NWJLXYKAYZWAEE-LTGZKZEYSA-N -1 0 462.531 4.215 50 10 JICARM COc1ccc2c3ccc(O[C@H](C)C(=O)NC[C@H]4CC[C@H](C(=O)[O-])CC4)c(C)c3oc(=O)c2c1 ZINC000238937231 570048140 /nfs/dbraw/zinc/04/81/40/570048140.db2.gz UNQWRJQUEITUOQ-BRWVUGGUSA-N -1 0 467.518 4.038 50 10 JICARM CCN(CC)c1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)c(C)c3)C2=O)cc1 ZINC000001000473 194000936 /nfs/dbraw/zinc/00/09/36/194000936.db2.gz MRIZTZSLVFFPTN-QGOAFFKASA-N -1 0 456.340 4.270 50 10 JICARM O=C1[N-]N(c2cccc(Br)c2)C(=O)/C1=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000001146489 194048058 /nfs/dbraw/zinc/04/80/58/194048058.db2.gz XVVUUYCPHOTICT-BOPFTXTBSA-N -1 0 454.236 4.079 50 10 JICARM CCOc1cc(C=C2C(=O)[N-]C(=O)NC2=O)cc(Cl)c1OCc1cccc2ccccc21 ZINC000001170513 194059604 /nfs/dbraw/zinc/05/96/04/194059604.db2.gz OLJCSVZGYWKVQM-UHFFFAOYSA-N -1 0 450.878 4.220 50 10 JICARM O=C([O-])c1cccc(NC(=O)CCN2C(=O)/C(=C\c3cccc(Br)c3)SC2=S)c1 ZINC000001239505 194078440 /nfs/dbraw/zinc/07/84/40/194078440.db2.gz ZOWJNTFPIXAIOZ-MHWRWJLKSA-N -1 0 491.388 4.377 50 10 JICARM O=C([N-]N1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)SC1=S)c1ccccc1[N+](=O)[O-] ZINC000001781284 194138986 /nfs/dbraw/zinc/13/89/86/194138986.db2.gz SPVYANXSWHTVQK-WQRHYEAKSA-N -1 0 496.482 4.309 50 10 JICARM CC(=C/c1ccccc1)/C=C1\SC(=S)N(CCC(=O)Nc2ccc(O)c(C(=O)[O-])c2)C1=O ZINC000001792598 194141345 /nfs/dbraw/zinc/14/13/45/194141345.db2.gz OYELAKCKFJSWAV-FLJQVKMMSA-N -1 0 468.556 4.267 50 10 JICARM O=C1CC(N2C(=O)C(=Cc3ccc(F)cc3)SC2=S)=C([O-])N1c1cccc(C(F)(F)F)c1 ZINC000001804901 194143403 /nfs/dbraw/zinc/14/34/03/194143403.db2.gz IBIPBNNCCNTNRT-CRNMQVKPSA-N -1 0 480.464 4.378 50 10 JICARM COc1ccc(CN2C(=O)[N-]C(=O)/C(=C\c3cn(Cc4ccccc4)c4ccccc34)C2=O)cc1 ZINC000009186487 194583401 /nfs/dbraw/zinc/58/34/01/194583401.db2.gz OZJNXQZYFVRMAD-BUVRLJJBSA-N -1 0 465.509 4.360 50 10 JICARM CCOC(=O)C1=C(C)N(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc(C(=O)[O-])cc1 ZINC000008742409 520477493 /nfs/dbraw/zinc/47/74/93/520477493.db2.gz BCRIGRIWWPGFOV-PDGQHHTCSA-N -1 0 456.292 4.415 50 10 JICARM CCOC(=O)N1CCN(Cc2c([O-])ccc3cc(-c4nc5ccccc5s4)c(=O)oc32)CC1 ZINC000041586122 520952886 /nfs/dbraw/zinc/95/28/86/520952886.db2.gz KQTCWRSNDJNIOB-UHFFFAOYSA-N -1 0 465.531 4.049 50 10 JICARM CCN1CCN(Cc2c([O-])ccc3c(=O)c(-c4ccc(OC)cc4)c(C(F)(F)F)oc32)CC1 ZINC000020390542 521686612 /nfs/dbraw/zinc/68/66/12/521686612.db2.gz SCQOIQXRJJVQOF-UHFFFAOYSA-N -1 0 462.468 4.331 50 10 JICARM COC(=O)COc1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc(C(C)(C)C)cc3)C2=O)cc1OC ZINC000033149764 523219517 /nfs/dbraw/zinc/21/95/17/523219517.db2.gz WSCPBXOSYNXVDD-PDGQHHTCSA-N -1 0 466.490 4.051 50 10 JICARM COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CC(=O)[O-])C2=O)cc1C ZINC000033677690 523239814 /nfs/dbraw/zinc/23/98/14/523239814.db2.gz AYLSYZOUBCZVJI-YBFXNURJSA-N -1 0 465.556 4.142 50 10 JICARM Cc1cc(/C=C2/C(=O)[N-]C(=S)N(c3cccc(Br)c3)C2=O)c(C)n1-c1ccc(C)cn1 ZINC000009259419 526088520 /nfs/dbraw/zinc/08/85/20/526088520.db2.gz JNARCVDXDMNKBQ-GRSHGNNSSA-N -1 0 495.402 4.391 50 10 JICARM O=C1[N-]C(=O)N(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1ccc(O)c(Br)c1 ZINC000015837070 527047826 /nfs/dbraw/zinc/04/78/26/527047826.db2.gz DDZMVXUWRKMTAW-BJMVGYQFSA-N -1 0 456.079 4.128 50 10 JICARM Cc1ccc(-c2ccc(/C=C3/C(=O)[N-]C(=S)N(c4ccccc4F)C3=O)o2)cc1[N+](=O)[O-] ZINC000001180213 553928565 /nfs/dbraw/zinc/92/85/65/553928565.db2.gz JQBKNWVNYJWGIS-PTNGSMBKSA-N -1 0 451.435 4.134 50 10 JICARM COc1ccc2c3ccc(O[C@@H](C)C(=O)NCC4CCC(C(=O)[O-])CC4)c(C)c3oc(=O)c2c1 ZINC000002135315 554061833 /nfs/dbraw/zinc/06/18/33/554061833.db2.gz UNQWRJQUEITUOQ-GTPINHCMSA-N -1 0 467.518 4.038 50 10 biogenic JICARM O=C(Cn1cc(C=C2C(=O)[N-]C(=O)N(c3ccccc3)C2=O)c2ccccc21)NCc1ccco1 ZINC000002314317 554144777 /nfs/dbraw/zinc/14/47/77/554144777.db2.gz VNFFFCOHXJRFCF-FYJGNVAPSA-N -1 0 468.469 4.057 50 10 JICARM CCOc1cccc(N2C(=O)/C(=C\c3cccn3-c3ccc(Cl)cc3)C(=O)[N-]C2=S)c1 ZINC000006389413 554533156 /nfs/dbraw/zinc/53/31/56/554533156.db2.gz YEZHNURGJKGJIB-ZHZULCJRSA-N -1 0 451.935 4.361 50 10 JICARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4ccc(Cl)c([N+](=O)[O-])c4)o3)C2=O)cc1 ZINC000006645252 554557445 /nfs/dbraw/zinc/55/74/45/554557445.db2.gz GFGCTCXEFPQZLE-WJDWOHSUSA-N -1 0 467.821 4.183 50 10 JICARM O=C1[N-]C(=S)N(c2ccccc2F)C(=O)/C1=C\c1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1 ZINC000007003497 554563220 /nfs/dbraw/zinc/56/32/20/554563220.db2.gz AKHWPJYWHAXCOV-UVTDQMKNSA-N -1 0 471.853 4.479 50 10 JICARM Cc1ccccc1N1C(=O)[N-]C(=O)C(=Cc2cn(CC(=O)Nc3ccccc3)c3ccccc23)C1=O ZINC000008741328 554643668 /nfs/dbraw/zinc/64/36/68/554643668.db2.gz DGEWPTSLIMZZBH-PXLXIMEGSA-N -1 0 478.508 4.459 50 10 JICARM COc1ccc(-c2ccc(/C=C3/SC(=S)N([C@H](CCSC)C(=O)[O-])C3=O)o2)c([N+](=O)[O-])c1 ZINC000008818955 554703261 /nfs/dbraw/zinc/70/32/61/554703261.db2.gz MMFMWKWFLWLFGI-NGWPFTMJSA-N -1 0 494.572 4.271 50 10 JICARM O=C1/C(=C\c2ccc(-c3cc(Cl)ccc3Cl)o2)SC(=S)N1CCS(=O)(=O)[O-] ZINC000008821431 554709486 /nfs/dbraw/zinc/70/94/86/554709486.db2.gz LFPJGMDYZHZTJW-RIYZIHGNSA-N -1 0 464.373 4.342 50 10 JICARM CCOC(=O)c1ccc(-n2c(C)cc(C=C3C(=O)[N-]C(=O)N(c4ccc(OC)cc4)C3=O)c2C)cc1 ZINC000008914564 554807588 /nfs/dbraw/zinc/80/75/88/554807588.db2.gz BDDXHHDQEWXEOL-HZHRSRAPSA-N -1 0 487.512 4.150 50 10 JICARM O=C1[N-]C(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000009169443 554952930 /nfs/dbraw/zinc/95/29/30/554952930.db2.gz XFYICOUPKCMXPG-WJDWOHSUSA-N -1 0 453.863 4.340 50 10 JICARM O=C1[N-]N(c2ccccc2)C(=O)/C1=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1 ZINC000009310230 555085859 /nfs/dbraw/zinc/08/58/59/555085859.db2.gz UAHIBZLTAKUCLP-LFIBNONCSA-N -1 0 454.236 4.079 50 10 JICARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccn3CCOc3cc(C)cc(C)c3)C2=O)cc1 ZINC000009428114 555193653 /nfs/dbraw/zinc/19/36/53/555193653.db2.gz VHGZBHCSTHZFGU-ULJHMMPZSA-N -1 0 457.530 4.413 50 10 JICARM Cc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)c3ccc(C)cc3)c([O-])c3ncccc23)cc1 ZINC000009546572 555342200 /nfs/dbraw/zinc/34/22/00/555342200.db2.gz OUORSLHMFVZAIB-UHFFFAOYSA-N -1 0 468.556 4.191 50 10 JICARM O=C1[N-]C(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000013569995 555508036 /nfs/dbraw/zinc/50/80/36/555508036.db2.gz YBKZWPQIFUIJAX-BOPFTXTBSA-N -1 0 453.863 4.340 50 10 JICARM CC(=O)Oc1ccc(-n2c(C)cc(/C=C3\C(=O)[N-]C(=S)N(c4ccc(C)cc4)C3=O)c2C)cc1 ZINC000013616229 555536215 /nfs/dbraw/zinc/53/62/15/555536215.db2.gz GEWXQBAIYRXULQ-OEAKJJBVSA-N -1 0 473.554 4.159 50 10 JICARM COc1cc(/C=C2\C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)ccc1OCCOc1cc(C)cc(C)c1 ZINC000013660439 555556266 /nfs/dbraw/zinc/55/62/66/555556266.db2.gz XZVAVCSNKUWTLW-HMAPJEAMSA-N -1 0 490.512 4.025 50 10 JICARM Cc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3cc([N+](=O)[O-])ccc3[O-])C2=O)cc1 ZINC000013810087 555625167 /nfs/dbraw/zinc/62/51/67/555625167.db2.gz JOINBOWICHGWPZ-WQRHYEAKSA-N -1 0 457.533 4.229 50 10 JICARM Cc1ccc(N2[N-]C(=O)/C(=C/c3ccc(N4CCC(C)CC4)c([N+](=O)[O-])c3)C2=O)cc1Cl ZINC000015658604 555922508 /nfs/dbraw/zinc/92/25/08/555922508.db2.gz IEJUZSVZVPQRNT-WQRHYEAKSA-N -1 0 454.914 4.254 50 10 JICARM COc1ccc(-c2ccc(/C=C3/C(=O)[N-]N(c4ccc(C)c(Cl)c4)C3=O)o2)c([N+](=O)[O-])c1 ZINC000015723262 555958381 /nfs/dbraw/zinc/95/83/81/555958381.db2.gz JHUDEJXREKGWPI-YVLHZVERSA-N -1 0 453.838 4.287 50 10 JICARM COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccccc3C)C2=O)ccc1OCCOc1ccccc1 ZINC000015723952 555959255 /nfs/dbraw/zinc/95/92/55/555959255.db2.gz ONGOWCDOLNZOMC-PGMHBOJBSA-N -1 0 472.497 4.128 50 10 JICARM CCc1nc2sc([C@@H](c3ccc(F)cc3)N3CCN(c4ccc(OC)cc4)CC3)c([O-])n2n1 ZINC000022854966 555962179 /nfs/dbraw/zinc/96/21/79/555962179.db2.gz SHACWUOVBCOFMD-OAQYLSRUSA-N -1 0 467.570 4.118 50 10 JICARM CCOc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3ccccc3C(=O)[O-])C2=O)cc1 ZINC000015986446 556101015 /nfs/dbraw/zinc/10/10/15/556101015.db2.gz FQGAOUZLMHHXJR-AQTBWJFISA-N -1 0 456.545 4.014 50 10 JICARM CCN1C(=O)c2ccc(-c3ccc(/C=C4/C(=O)N(c5ccc(C(=O)[O-])cc5)N=C4C)o3)cc2C1=O ZINC000027528237 556289922 /nfs/dbraw/zinc/28/99/22/556289922.db2.gz NTTXNJCLPKOFGL-DEDYPNTBSA-N -1 0 469.453 4.067 50 10 JICARM O=C1[N-]N(c2ccc(F)cc2)C(=O)/C1=C\c1ccc(-c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)o1 ZINC000027572453 556298914 /nfs/dbraw/zinc/29/89/14/556298914.db2.gz FLJLTULKLNNJAH-HKWRFOASSA-N -1 0 476.464 4.446 50 10 JICARM CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)COC(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1O ZINC000034657453 569640190 /nfs/dbraw/zinc/64/01/90/569640190.db2.gz XQQDQSMMOAWILQ-WRWLIDTKSA-N -1 0 495.619 4.415 50 10 JICARM COc1ccc2occ(-c3c4oc5c(ccc(O)c5[O-])c4nc4c3c(=O)[nH]n4C(C)C)c(=O)c2c1 ZINC000085878161 569716126 /nfs/dbraw/zinc/71/61/26/569716126.db2.gz HBSZNNLNYZRYJR-UHFFFAOYSA-N -1 0 473.441 4.398 50 10 biogenic JICARM O=c1cc(-c2ccc(O)c(O)c2)oc2c1c([O-])cc1c2[C@H](c2ccc(O)c(Cl)c2)CC(=O)O1 ZINC000096113837 569732859 /nfs/dbraw/zinc/73/28/59/569732859.db2.gz UTXKRURIKMXQEC-LBPRGKRZSA-N -1 0 466.829 4.377 50 10 biogenic JICARM COc1cccc([C@@H]2CC(=O)Oc3cc([O-])c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c32)c1OC ZINC000096114312 569733492 /nfs/dbraw/zinc/73/34/92/569733492.db2.gz BEBKDZODXNFLFY-AWEZNQCLSA-N -1 0 476.437 4.035 50 10 biogenic JICARM COC(=O)C[C@H](c1cccc(OC)c1)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096114850 569733892 /nfs/dbraw/zinc/73/38/92/569733892.db2.gz UJJQDONEMFYLNK-QGZVFWFLSA-N -1 0 462.454 4.280 50 10 biogenic JICARM COc1ccc([C@H]2CC(=O)Oc3cc([O-])c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c32)cc1OC ZINC000096115023 569734091 /nfs/dbraw/zinc/73/40/91/569734091.db2.gz XJIPNBGSDAVWMA-CQSZACIVSA-N -1 0 476.437 4.035 50 10 biogenic JICARM COc1cc([C@H]2CC(=O)Oc3c(O)c(=O)c4c([O-])cc(-c5ccccc5)oc-4c32)cc2c1OCCO2 ZINC000096116160 569735169 /nfs/dbraw/zinc/73/51/69/569735169.db2.gz LXLKCPMTQBGDKW-OAHLLOKOSA-N -1 0 488.448 4.092 50 10 biogenic JICARM O=C1C[C@H](c2ccc3ncccc3c2)c2c(cc([O-])c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000096221515 569739134 /nfs/dbraw/zinc/73/91/34/569739134.db2.gz PILDSYOCEYZKTN-OAHLLOKOSA-N -1 0 483.432 4.272 50 10 biogenic JICARM O=c1cc(-c2ccc(O)c(O)c2)oc2c1c([O-])cc1c2[C@H](C2=Cc3ccccc3OC2)CC(=O)O1 ZINC000096221842 569739211 /nfs/dbraw/zinc/73/92/11/569739211.db2.gz OVTMIOSDCAPCSN-INIZCTEOSA-N -1 0 470.433 4.446 50 10 biogenic JICARM O=C1C[C@@H](c2ccc(O)c(Cl)c2)c2c(cc([O-])c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000096221781 569739236 /nfs/dbraw/zinc/73/92/36/569739236.db2.gz FSHWPGLDNWQJTB-NSHDSACASA-N -1 0 482.828 4.082 50 10 biogenic JICARM COC(=O)C[C@H](c1ccc(OC)c(OC)c1)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096222449 569739647 /nfs/dbraw/zinc/73/96/47/569739647.db2.gz HHDAYFGITBRTST-MRXNPFEDSA-N -1 0 492.480 4.289 50 10 biogenic JICARM COc1cc(/C=C2/SC(=S)N(CCCCCC(=O)[O-])C2=O)cc(Br)c1O ZINC000001766397 194135309 /nfs/dbraw/zinc/13/53/09/194135309.db2.gz OJBSIOJULVXBBJ-UKTHLTGXSA-N -1 0 460.371 4.010 50 10 JICARM O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/c1ccc(N2CCCCC2)cc1 ZINC000002970470 194187937 /nfs/dbraw/zinc/18/79/37/194187937.db2.gz YPXWOPOENHNCCF-XMHGGMMESA-N -1 0 454.324 4.106 50 10 JICARM CCOc1cc(OCC)c(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3C)C2=O)cc1Br ZINC000012411320 520770465 /nfs/dbraw/zinc/77/04/65/520770465.db2.gz KTEPEGCXCOPYRU-XNTDXEJSSA-N -1 0 489.391 4.386 50 10 JICARM CCc1cc2c(=O)c(-c3nc(C)cs3)coc2c([C@H](c2ccncc2)N2CCOCC2)c1[O-] ZINC000020412178 523844290 /nfs/dbraw/zinc/84/42/90/523844290.db2.gz AQOONFDHUYIGRK-NRFANRHFSA-N -1 0 463.559 4.310 50 10 JICARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccc(OC(=O)c4ccccc4F)c3)C2=O)cc1 ZINC000016247167 523963005 /nfs/dbraw/zinc/96/30/05/523963005.db2.gz JFYMYUUILHVFAG-QNGOZBTKSA-N -1 0 458.445 4.274 50 10 JICARM COc1ccc(N2CCN(c3cc(C(=O)[O-])c4cc(NC(=O)C5CCCC5)ccc4n3)CC2)cc1 ZINC000033260897 524434558 /nfs/dbraw/zinc/43/45/58/524434558.db2.gz VSMHSBQMGHBGEU-UHFFFAOYSA-N -1 0 474.561 4.397 50 10 JICARM Cc1ccc2c(c1N1C(=O)c3cccc4c(C(=O)[O-])ccc(c43)C1=O)C(=O)c1ccccc1C2=O ZINC000008425945 526223303 /nfs/dbraw/zinc/22/33/03/526223303.db2.gz ONDULTXQVVLINI-UHFFFAOYSA-N -1 0 461.429 4.422 50 10 JICARM O=C([O-])c1cc(Br)ccc1NC=C1N=C(c2ccccc2Br)OC1=O ZINC000004507720 526343681 /nfs/dbraw/zinc/34/36/81/526343681.db2.gz MIKOVXIVHHSRFQ-ZSOIEALJSA-N -1 0 466.085 4.167 50 10 JICARM COc1ccc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)c2ccccc12 ZINC000000980472 553890714 /nfs/dbraw/zinc/89/07/14/553890714.db2.gz CAFQXXGPAGTPKX-PDGQHHTCSA-N -1 0 467.344 4.442 50 10 JICARM O=C1[N-]C(=S)N(c2ccc(Br)cc2)C(=O)/C1=C\c1cccn1-c1ccccc1 ZINC000002156323 554072564 /nfs/dbraw/zinc/07/25/64/554072564.db2.gz QPIYHPLJAJBGIG-AQTBWJFISA-N -1 0 452.333 4.071 50 10 JICARM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(Nc3nc(-c4ccc(O)c(O)c4)cs3)cc2)n1 ZINC000002812986 554361219 /nfs/dbraw/zinc/36/12/19/554361219.db2.gz OGKZYNKIGAYRLS-UHFFFAOYSA-N -1 0 469.548 4.173 50 10 JICARM CCN(CC)c1ccc(C=C2C(=O)[N-]C(=O)NC2=O)c(OCc2ccc(Cl)cc2Cl)c1 ZINC000002902734 554410331 /nfs/dbraw/zinc/41/03/31/554410331.db2.gz FWZMMUHPVAKSKN-UHFFFAOYSA-N -1 0 462.333 4.168 50 10 JICARM CC(C)OC(=O)C(=C([O-])C(F)(F)F)c1cc(NS(=O)(=O)c2ccc(C(C)C)cc2)ccc1O ZINC000006023452 554500209 /nfs/dbraw/zinc/50/02/09/554500209.db2.gz FURXBCWIUCJTPZ-LJQANCHMSA-N -1 0 487.496 4.483 50 10 JICARM CSCC[C@@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)SC1=S ZINC000008818956 554703282 /nfs/dbraw/zinc/70/32/82/554703282.db2.gz PROUAIIWSWQTHQ-KNGSKEOJSA-N -1 0 464.546 4.262 50 10 JICARM COc1ccc(OCCOc2c(Cl)cc(/C=C3\C(=O)[N-]N(c4ccccc4)C3=O)cc2OC)cc1 ZINC000009113060 554900499 /nfs/dbraw/zinc/90/04/99/554900499.db2.gz CZYYOCLIYYQCCO-KGENOOAVSA-N -1 0 494.931 4.276 50 10 JICARM O=C(Cn1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)c2ccccc21)Nc1ccccc1 ZINC000009260024 555034358 /nfs/dbraw/zinc/03/43/58/555034358.db2.gz ADVYVLAVBRUMJW-HYARGMPZSA-N -1 0 482.471 4.086 50 10 JICARM COc1cccc(N2C(=O)[N-]C(=O)C(=Cc3ccc4c(c3)CCCN4Cc3ccccc3)C2=O)c1 ZINC000009471603 555254673 /nfs/dbraw/zinc/25/46/73/555254673.db2.gz XVELNLMEGYMYPZ-LFVJCYFKSA-N -1 0 467.525 4.314 50 10 JICARM COc1ccc(C(=O)Oc2cccc(/C=C3/C(=O)[N-]C(=O)N(c4ccc(Cl)cc4)C3=O)c2)cc1 ZINC000009720770 555452490 /nfs/dbraw/zinc/45/24/90/555452490.db2.gz XWTGVHRGDGLFMH-STZFKDTASA-N -1 0 476.872 4.234 50 10 JICARM COC(=O)c1ccccc1-c1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)c(Cl)c3)C2=O)o1 ZINC000013513289 555484245 /nfs/dbraw/zinc/48/42/45/555484245.db2.gz QRELAZPIOQBALA-LDADJPATSA-N -1 0 464.861 4.361 50 10 JICARM Cc1ccc(OCCOCCOc2ccc(/C=C3/C(=O)[N-]N(c4ccccc4)C3=O)cc2)cc1C ZINC000013894470 555642110 /nfs/dbraw/zinc/64/21/10/555642110.db2.gz MERQTDDPHYVBLP-XHPQRKPJSA-N -1 0 472.541 4.239 50 10 JICARM COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCCOc1ccccc1 ZINC000013942102 555653043 /nfs/dbraw/zinc/65/30/43/555653043.db2.gz NFSJCGVMVIYDHV-QNGOZBTKSA-N -1 0 492.915 4.473 50 10 JICARM CSCC[C@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)SC1=S ZINC000010232808 555657497 /nfs/dbraw/zinc/65/74/97/555657497.db2.gz NCDVOGLTGBEOTH-KWZJRMENSA-N -1 0 464.546 4.262 50 10 JICARM Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)c(C)n1-c1cccnc1 ZINC000022215351 555884880 /nfs/dbraw/zinc/88/48/80/555884880.db2.gz GAFZRADZSROXCN-YBFXNURJSA-N -1 0 481.375 4.083 50 10 JICARM CN(C)c1ccc([C@H]2C(S(=O)(=O)c3ccccc3)=C([O-])C(=O)N2c2ccc(F)cc2)cc1 ZINC000071328675 569697058 /nfs/dbraw/zinc/69/70/58/569697058.db2.gz BGTPWQFCFBINNO-NRFANRHFSA-N -1 0 452.507 4.223 50 10 JICARM COc1ccc2[nH]c(=O)c(-c3c4oc5c(ccc(O)c5[O-])c4nc4c3c(=O)[nH]n4C(C)C)cc2c1 ZINC000085880053 569716490 /nfs/dbraw/zinc/71/64/90/569716490.db2.gz ZMZDWPNDIRJNPD-UHFFFAOYSA-N -1 0 472.457 4.133 50 10 biogenic JICARM O=c1cc(-c2ccccc2)oc2c1c([O-])c(O)c1c2[C@@H](c2cc3cccc4c3n(c2=O)CC4)CC(=O)O1 ZINC000096114281 569733273 /nfs/dbraw/zinc/73/32/73/569733273.db2.gz BKAGTRAUACINDV-QGZVFWFLSA-N -1 0 493.471 4.183 50 10 biogenic JICARM COc1cc([C@@H]2CC(=O)Oc3c(O)c(=O)c4c([O-])cc(-c5ccccc5)oc-4c32)cc2c1OCCO2 ZINC000096116159 569735058 /nfs/dbraw/zinc/73/50/58/569735058.db2.gz LXLKCPMTQBGDKW-HNNXBMFYSA-N -1 0 488.448 4.092 50 10 biogenic JICARM COC(=O)C[C@@H](c1ccc(-n2cccn2)cc1)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096221457 569738774 /nfs/dbraw/zinc/73/87/74/569738774.db2.gz DTYKDTXZLXJECB-IBGZPJMESA-N -1 0 498.491 4.458 50 10 biogenic JICARM CCOc1cc(Br)c(/C=C2\C(=O)[N-]C(=S)N(c3cc(C)cc(C)c3)C2=O)cc1OC ZINC000001147753 520649024 /nfs/dbraw/zinc/64/90/24/520649024.db2.gz IPCSBTOQHPFXDL-CXUHLZMHSA-N -1 0 489.391 4.305 50 10 JICARM CCOc1cc(OCC)c(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3)C2=O)cc1Br ZINC000001195044 520770489 /nfs/dbraw/zinc/77/04/89/520770489.db2.gz DNTVTCKEYMSTJT-XNTDXEJSSA-N -1 0 475.364 4.078 50 10 JICARM CCOc1ccc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)c(OCC)c1 ZINC000016689325 520847425 /nfs/dbraw/zinc/84/74/25/520847425.db2.gz FTVRVQSCJVQRIA-BOPFTXTBSA-N -1 0 475.364 4.078 50 10 JICARM CCOC(=O)c1cc(-c2ccc(/C=C3\C(=O)[N-]N(c4ccc(C(=O)OC)cc4)C3=O)o2)ccc1Cl ZINC000033333434 521422260 /nfs/dbraw/zinc/42/22/60/521422260.db2.gz XSIMRXXNJYKPIQ-CPNJWEJPSA-N -1 0 494.887 4.025 50 10 JICARM COC(=O)COc1ccc(C=C2C(=O)[N-]C(=S)N(c3ccc(C(C)C)cc3)C2=O)cc1OC ZINC000001199413 523219595 /nfs/dbraw/zinc/21/95/95/523219595.db2.gz MJXJPTQKXGAFRX-WOJGMQOQSA-N -1 0 468.531 4.042 50 10 JICARM O=C1[N-]N(c2ccc(I)cc2)C(=O)/C1=C/c1ccccc1OCc1ccccc1 ZINC000000659534 553738522 /nfs/dbraw/zinc/73/85/22/553738522.db2.gz NHTQAHOZVBYSNE-XSFVSMFZSA-N -1 0 496.304 4.332 50 10 JICARM COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CC(=O)[O-])C2=O)c(C)c1 ZINC000002196152 554089563 /nfs/dbraw/zinc/08/95/63/554089563.db2.gz WBPPMPFJFQSSLI-ODLFYWEKSA-N -1 0 465.556 4.142 50 10 JICARM Cc1ccc(OCCCOc2ccc(/C=C3/C(=O)[N-]C(=O)N(Cc4ccco4)C3=O)cc2)cc1 ZINC000002215920 554097968 /nfs/dbraw/zinc/09/79/68/554097968.db2.gz DCNAPGMSXTZUNI-KQWNVCNZSA-N -1 0 460.486 4.098 50 10 JICARM Cc1cc(NS(=O)(=O)c2ccccc2)c(C)c(S(=O)(=O)c2ccc(Cl)cc2)c1[O-] ZINC000002503807 554229970 /nfs/dbraw/zinc/22/99/70/554229970.db2.gz FSPFNBUJROBXGR-UHFFFAOYSA-N -1 0 451.953 4.296 50 10 JICARM O=C1[N-]C(=O)N(c2ccccc2Cl)C(=O)/C1=C\c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1 ZINC000007003459 554563189 /nfs/dbraw/zinc/56/31/89/554563189.db2.gz GKPNJUSTIGGLPY-UYRXBGFRSA-N -1 0 477.860 4.494 50 10 JICARM Cc1ccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(C(=O)NC45CC6CC(CC(C6)C4)C5)cc3)C2=O)cc1 ZINC000008443210 554592920 /nfs/dbraw/zinc/59/29/20/554592920.db2.gz ILWFMWBDRYVPCZ-LFVJCYFKSA-N -1 0 498.583 4.272 50 10 JICARM Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3)C2=O)c(C)n1-c1ccc2ncccc2c1 ZINC000008450474 554596452 /nfs/dbraw/zinc/59/64/52/554596452.db2.gz VOZQUULSRWWGIC-PXLXIMEGSA-N -1 0 452.539 4.474 50 10 JICARM COc1ccccc1N1C(=O)N=C([O-])/C(=C\c2c(C)c3cc4c5c(c3oc2=O)CCCN5CCC4)C1=O ZINC000008741180 554643530 /nfs/dbraw/zinc/64/35/30/554643530.db2.gz PYGRYQAIXOFDBB-XSFVSMFZSA-N -1 0 499.523 4.316 50 10 biogenic JICARM COc1cc(C=C2C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)ccc1OCCOc1ccccc1Cl ZINC000008768797 554669353 /nfs/dbraw/zinc/66/93/53/554669353.db2.gz INHGREOOVGNRMG-QGOAFFKASA-N -1 0 496.903 4.266 50 10 JICARM Cc1ccccc1N1C(=O)/C(=C\c2c(C)c3cc4c5c(c3oc2=O)CCCN5CCC4)C(=O)N=C1[S-] ZINC000008995977 554856593 /nfs/dbraw/zinc/85/65/93/554856593.db2.gz UMBHGEQENQILSI-STZFKDTASA-N -1 0 499.592 4.351 50 10 biogenic JICARM Cc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)o1 ZINC000013546585 555490016 /nfs/dbraw/zinc/49/00/16/555490016.db2.gz PDCKCYAVFBXTJM-WOJGMQOQSA-N -1 0 451.435 4.134 50 10 JICARM COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)o1 ZINC000013552730 555492949 /nfs/dbraw/zinc/49/29/49/555492949.db2.gz BVILNHNOTCLVKE-XDHOZWIPSA-N -1 0 461.430 4.147 50 10 JICARM Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Cl)c3)C2=O)c(C)n1-c1cccc([N+](=O)[O-])c1 ZINC000013570945 555509649 /nfs/dbraw/zinc/50/96/49/555509649.db2.gz WHEBRZDZFFQGHS-KEBDBYFISA-N -1 0 480.933 4.487 50 10 JICARM CCC[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(-c3ccc(OC)cc3[N+](=O)[O-])o2)SC1=S ZINC000010232847 555657693 /nfs/dbraw/zinc/65/76/93/555657693.db2.gz VMOKQYDFUYHEPJ-XGHPXPSOSA-N -1 0 462.505 4.318 50 10 JICARM COc1cc(/C=C2\SC(=S)N(c3cccc(C(=O)[O-])c3)C2=O)cc(Br)c1O ZINC000015346875 555899605 /nfs/dbraw/zinc/89/96/05/555899605.db2.gz OCPNCADVBGOVDN-AUWJEWJLSA-N -1 0 466.334 4.267 50 10 JICARM CCc1nc2sc([C@@H](c3cccc(C)c3)N3CCN(c4ccc(OC)cc4)CC3)c([O-])n2n1 ZINC000022854973 555962094 /nfs/dbraw/zinc/96/20/94/555962094.db2.gz ZBQQLZFXSLARDG-JOCHJYFZSA-N -1 0 463.607 4.287 50 10 JICARM CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Cl)c3C)C2=O)cc(Br)c1O ZINC000015837168 556020932 /nfs/dbraw/zinc/02/09/32/556020932.db2.gz LYQWQOBBGRPLSE-KPKJPENVSA-N -1 0 479.714 4.182 50 10 JICARM COc1cccc([C@H]2CC(=O)Oc3c(O)c([O-])c4c(=O)cc(-c5ccccc5)oc4c32)c1OC ZINC000096114135 569733214 /nfs/dbraw/zinc/73/32/14/569733214.db2.gz IXKURLIOXAABTK-OAHLLOKOSA-N -1 0 460.438 4.329 50 10 biogenic JICARM CC(C)N1C(=O)[C@@H]2ON(c3ccc(Cl)cc3)[C@H](c3cc(Br)ccc3O)[C@H]2C1=O ZINC000238950200 570048206 /nfs/dbraw/zinc/04/82/06/570048206.db2.gz XAOGRWMRVCSFFX-KZNAEPCWSA-N -1 0 465.731 4.063 50 10 JICARM COc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Cl)c3C)C2=O)cc1Br ZINC000001124500 194035421 /nfs/dbraw/zinc/03/54/21/194035421.db2.gz DZDZQAMKAQDRPD-XYOKQWHBSA-N -1 0 465.756 4.251 50 10 JICARM COc1ccc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)cc1OCc1c(F)cccc1Cl ZINC000001151579 194051112 /nfs/dbraw/zinc/05/11/12/194051112.db2.gz ZFJWRVUMCZEFJC-CAOOACKPSA-N -1 0 467.927 4.353 50 10 JICARM CN1CCc2c(sc3c2C(=O)N[C@H](c2cc(Br)c([O-])c(Br)c2O)N3)C1 ZINC000001293805 194081902 /nfs/dbraw/zinc/08/19/02/194081902.db2.gz ABRACPIJFGUVEO-AWEZNQCLSA-N -1 0 489.189 4.101 50 10 JICARM O=C([O-])CN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)SC1=S ZINC000002407700 194161024 /nfs/dbraw/zinc/16/10/24/194161024.db2.gz POKLAPYLFQIXIW-YVLHZVERSA-N -1 0 455.948 4.479 50 10 JICARM O=C1[N-]C(=S)N(c2cccc(Cl)c2Cl)C(=O)/C1=C/c1cc(Br)ccc1O ZINC000002971563 194188784 /nfs/dbraw/zinc/18/87/84/194188784.db2.gz MYWVJQRWDFGGBM-JXMROGBWSA-N -1 0 472.147 4.293 50 10 JICARM Cc1ccc(S(=O)(=O)[N-]c2cc(NS(=O)(=O)c3ccc(C)cc3)cc(Cl)c2O)cc1 ZINC000003124925 194228847 /nfs/dbraw/zinc/22/88/47/194228847.db2.gz QIFYFABLKBEEMZ-UHFFFAOYSA-N -1 0 466.968 4.264 50 10 JICARM CCOC(=O)COc1c(Cl)cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(C)cc3)C2=O)cc1Cl ZINC000009933369 195025212 /nfs/dbraw/zinc/02/52/12/195025212.db2.gz NLSMDMJJDVDBGB-NVNXTCNLSA-N -1 0 493.368 4.075 50 10 JICARM CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)ccc1OC(=O)c1ccc(C)cc1 ZINC000009720771 520621902 /nfs/dbraw/zinc/62/19/02/520621902.db2.gz COXXQGDIEWHETL-STZFKDTASA-N -1 0 488.471 4.418 50 10 JICARM COc1cc(-c2c3cc(O)c([O-])cc3oc3cc(=O)c(O)cc2-3)cc(I)c1O ZINC000016247056 521893883 /nfs/dbraw/zinc/89/38/83/521893883.db2.gz FPDLUBKJDRFBHB-UHFFFAOYSA-N -1 0 492.221 4.000 50 10 JICARM COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccccc3F)C2=O)ccc1OCc1ccccc1F ZINC000015837048 521945613 /nfs/dbraw/zinc/94/56/13/521945613.db2.gz GOWIOADNQMICOO-ATVHPVEESA-N -1 0 464.424 4.219 50 10 JICARM COc1cc(OC)c([C@H]2CC(c3c(C)cc4oc(=O)c5c(c4c3[O-])CCCC5)=NN2)cc1OC ZINC000012409243 522834923 /nfs/dbraw/zinc/83/49/23/522834923.db2.gz QLHDCDOAVWXHKS-QGZVFWFLSA-N -1 0 464.518 4.150 50 10 JICARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OC(=O)c4ccc(F)cc4)cc3)C2=O)cc1 ZINC000016247547 523963217 /nfs/dbraw/zinc/96/32/17/523963217.db2.gz RBUFTUGXHDQHGK-JCMHNJIXSA-N -1 0 458.445 4.274 50 10 JICARM Cc1ccc(Sc2cc3c(cc2[N-]S(=O)(=O)c2cccc4nsnc42)n(C)c(=O)n3C)cc1 ZINC000045941124 525669835 /nfs/dbraw/zinc/66/98/35/525669835.db2.gz IBWKHGMFSMKFFO-UHFFFAOYSA-N -1 0 497.627 4.142 50 10 JICARM Cc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccccc3)C2=O)c(C)n1-c1ccc2ncccc2c1 ZINC000015012541 526089493 /nfs/dbraw/zinc/08/94/93/526089493.db2.gz VOZQUULSRWWGIC-JCMHNJIXSA-N -1 0 452.539 4.474 50 10 JICARM CCOc1cc(C=C2C(=O)[N-]C(=O)NC2=O)cc(Br)c1OCc1ccccc1F ZINC000001178905 553927800 /nfs/dbraw/zinc/92/78/00/553927800.db2.gz DWAYQMNFJNUTIP-UHFFFAOYSA-N -1 0 463.259 4.156 50 10 JICARM O=C([O-])CCNc1cc(N2CCN(c3ccc(F)cc3)CC2)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000002494295 554227992 /nfs/dbraw/zinc/22/79/92/554227992.db2.gz OMNMBRYWMDGTKS-UHFFFAOYSA-N -1 0 486.503 4.392 50 10 JICARM O=C1[N-]C(=O)N(c2cccc(F)c2)C(=O)/C1=C\c1cccn1-c1ccc(Br)cc1 ZINC000006456871 554541526 /nfs/dbraw/zinc/54/15/26/554541526.db2.gz POHUFQRPWREKFE-PDGQHHTCSA-N -1 0 454.255 4.045 50 10 JICARM Cc1cccc(N2C(=O)[N-]C(=O)C(=Cc3ccccc3OCc3ccc([N+](=O)[O-])cc3)C2=O)c1C ZINC000006886710 554560671 /nfs/dbraw/zinc/56/06/71/554560671.db2.gz ZFVCSRGGEVLYKF-STZFKDTASA-N -1 0 471.469 4.457 50 10 JICARM COc1cccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccccc3C(=O)[O-])C2=O)c1 ZINC000008819184 554704035 /nfs/dbraw/zinc/70/40/35/554704035.db2.gz VOTGRTYCGOKINT-AQTBWJFISA-N -1 0 456.545 4.014 50 10 JICARM COc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)ccc1OC(=O)C12CC3CC(CC(C3)C1)C2 ZINC000008842996 554740302 /nfs/dbraw/zinc/74/03/02/554740302.db2.gz RWJWLGVCNJVKOU-WSDLNYQXSA-N -1 0 472.541 4.278 50 10 JICARM O=C([O-])CN1C(=O)/C(=C\c2ccc(OCc3ccc(F)cc3)c(Br)c2)SC1=S ZINC000009310485 555086337 /nfs/dbraw/zinc/08/63/37/555086337.db2.gz BGGFTTZZWVBVNI-LZYBPNLTSA-N -1 0 482.352 4.453 50 10 JICARM CC(=O)Nc1cccc2cccc(NC=C3C(=O)[N-]C(=S)N(c4ccc(Cl)cc4)C3=O)c21 ZINC000009459094 555226931 /nfs/dbraw/zinc/22/69/31/555226931.db2.gz RFQUCJFINBYRLB-SFQUDFHCSA-N -1 0 464.934 4.195 50 10 JICARM COc1cc(S(=O)(=O)Nc2ccccc2)ccc1N=Cc1c(C)[n-]n(-c2ccccc2)c1=O ZINC000013575722 555514666 /nfs/dbraw/zinc/51/46/66/555514666.db2.gz NWJLXYKAYZWAEE-PGMHBOJBSA-N -1 0 462.531 4.215 50 10 JICARM CC[C@@H](C)c1ccc(OCCn2cccc2/C=C2/C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)cc1 ZINC000013660124 555555865 /nfs/dbraw/zinc/55/58/65/555555865.db2.gz CEIGJHMFFLPSKB-MPGAHLTBSA-N -1 0 461.518 4.336 50 10 JICARM CCCCOc1ccc(Br)cc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(OC)cc2)C1=O ZINC000010060010 555611682 /nfs/dbraw/zinc/61/16/82/555611682.db2.gz SUVINFDNIYHIBK-QGOAFFKASA-N -1 0 473.323 4.303 50 10 JICARM Cc1cc(C=C2C(=O)[N-]C(=O)N(c3cccc(Br)c3)C2=O)c(C)n1-c1cccnc1 ZINC000013810419 555625450 /nfs/dbraw/zinc/62/54/50/555625450.db2.gz LMCRGJLRZODBDQ-VXLYETTFSA-N -1 0 465.307 4.122 50 10 JICARM COC(=O)c1c2c(sc1S(=O)(=O)[N-]c1cc(C)cc(C)c1)CN(Cc1ccccc1O)CC2 ZINC000015067361 555867504 /nfs/dbraw/zinc/86/75/04/555867504.db2.gz IUOHNFSIFJXHHN-UHFFFAOYSA-N -1 0 486.615 4.216 50 10 JICARM Cc1cc(C=C2C(=O)[N-]C(=O)N(c3ccccc3)C2=O)c(C)n1-c1ccc(N2CCOCC2)cc1 ZINC000015769733 555988358 /nfs/dbraw/zinc/98/83/58/555988358.db2.gz LJPXKCVSZOLRGV-JJIBRWJFSA-N -1 0 470.529 4.437 50 10 JICARM COc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C2=O)c(OC)c1 ZINC000015799600 556007796 /nfs/dbraw/zinc/00/77/96/556007796.db2.gz FVOBXJXUWHOQSM-QPEQYQDCSA-N -1 0 454.788 4.042 50 10 JICARM CSCC[C@@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)SC1=S ZINC000013073892 556274280 /nfs/dbraw/zinc/27/42/80/556274280.db2.gz NCDVOGLTGBEOTH-KNGSKEOJSA-N -1 0 464.546 4.262 50 10 JICARM O=C(CCN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S)Nc1cc([N+](=O)[O-])ccc1[O-] ZINC000035239486 569678569 /nfs/dbraw/zinc/67/85/69/569678569.db2.gz MAXVGFSSQZQYJC-SXGWCWSVSA-N -1 0 463.924 4.184 50 10 JICARM COc1ccc2cc(-c3c4oc5c(ccc(O)c5[O-])c4nc4c3c(=O)[nH]n4C(C)C)c(=O)n(C)c2c1 ZINC000085877367 569716026 /nfs/dbraw/zinc/71/60/26/569716026.db2.gz YULFGHKGFONJEF-UHFFFAOYSA-N -1 0 486.484 4.144 50 10 biogenic JICARM COc1ccc([C@@H]2CC(=O)Oc3cc([O-])c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c32)cc1OC ZINC000096115022 569734077 /nfs/dbraw/zinc/73/40/77/569734077.db2.gz XJIPNBGSDAVWMA-AWEZNQCLSA-N -1 0 476.437 4.035 50 10 biogenic JICARM COC(=O)C[C@@H]1c2c(nc3sccn32)Oc2c(O)c([O-])c3c(=O)cc(-c4ccccc4)oc3c21 ZINC000096221745 569739038 /nfs/dbraw/zinc/73/90/38/569739038.db2.gz DXVJAXVAXKEUNV-LBPRGKRZSA-N -1 0 476.466 4.381 50 10 biogenic JICARM COC(=O)C[C@@H](c1ccc2c(c1)OCCO2)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096222138 569739233 /nfs/dbraw/zinc/73/92/33/569739233.db2.gz DTALCBUVKSAGEB-INIZCTEOSA-N -1 0 490.464 4.043 50 10 biogenic JICARM COc1cc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccc(OC)c(OC)c2C(=O)[O-])ccc1O ZINC000102689758 569815904 /nfs/dbraw/zinc/81/59/04/569815904.db2.gz KRGDBXOQMXCFIO-IQGLISFBSA-N -1 0 476.485 4.359 50 10 JICARM Cc1cccc(N2C(=O)[N-]C(=O)C(=Cc3cccn3-c3ccc(Br)cc3)C2=O)c1 ZINC000002978530 194192300 /nfs/dbraw/zinc/19/23/00/194192300.db2.gz SUHPZMXZWAUUNC-CPNJWEJPSA-N -1 0 450.292 4.215 50 10 JICARM O=C([O-])CN1C(=O)/C(=C2\C(=O)N(Cc3c(Cl)cccc3Cl)c3ccccc32)SC1=S ZINC000009234592 194620756 /nfs/dbraw/zinc/62/07/56/194620756.db2.gz WAOLXANKWPHENJ-WUKNDPDISA-N -1 0 479.366 4.196 50 10 JICARM CCOC(=O)COc1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc(C(C)(C)C)cc3)C2=O)cc1OC ZINC000009891822 195015530 /nfs/dbraw/zinc/01/55/30/195015530.db2.gz MPOAIJMAUQDJDP-CPNJWEJPSA-N -1 0 480.517 4.441 50 10 JICARM CCOC(=O)C1CCN(c2cc(NCCCC(=O)[O-])c3c4c2noc4-c2ccccc2C3=O)CC1 ZINC000004128340 520585727 /nfs/dbraw/zinc/58/57/27/520585727.db2.gz STLMTYGXTGFASS-UHFFFAOYSA-N -1 0 477.517 4.095 50 10 JICARM CCOc1ccc(N2C(=O)/C(=C\c3cc(C)n(-c4ccc(F)cc4)c3C)C(=O)[N-]C2=S)cc1 ZINC000009190701 521033857 /nfs/dbraw/zinc/03/38/57/521033857.db2.gz VAHOSWWFWNJHKE-HMAPJEAMSA-N -1 0 463.534 4.463 50 10 JICARM CCOC(=O)[C@H]1CCCN(c2cc(NCCCC(=O)[O-])c3c4c2noc4-c2ccccc2C3=O)C1 ZINC000004128295 521303034 /nfs/dbraw/zinc/30/30/34/521303034.db2.gz QAHDWZXCTKMXLH-HNNXBMFYSA-N -1 0 477.517 4.095 50 10 JICARM CCOC(=O)c1cc(-c2ccc(/C=C3/C(=O)[N-]N(c4ccc(F)cc4)C3=O)o2)ccc1Cl ZINC000016687757 521422235 /nfs/dbraw/zinc/42/22/35/521422235.db2.gz DKWXEEDNIMJWGT-PDGQHHTCSA-N -1 0 454.841 4.377 50 10 JICARM COC(=O)c1ccc(-c2ccc(/C=C3\C(=O)[N-]C(=O)N(c4ccc(Br)cc4)C3=O)o2)cc1 ZINC000013898352 521923714 /nfs/dbraw/zinc/92/37/14/521923714.db2.gz XSQAUPHYEVFABO-LDADJPATSA-N -1 0 495.285 4.162 50 10 JICARM COc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)ccc1OC[C@@H](C)COc1ccccc1 ZINC000008722074 521964243 /nfs/dbraw/zinc/96/42/43/521964243.db2.gz ZXBMNCCZVRQNTQ-CKMDTHJYSA-N -1 0 458.514 4.251 50 10 JICARM CCc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3cc([N+](=O)[O-])ccc3[O-])C2=O)cc1 ZINC000036075330 523873014 /nfs/dbraw/zinc/87/30/14/523873014.db2.gz CVANRVMWPYRJAG-UNOMPAQXSA-N -1 0 471.560 4.483 50 10 JICARM CCc1ccc(N2C(=O)/C(=C\c3ccc(-c4ccc(C(=O)[O-])cc4)o3)C(=O)N(C)C2=S)cc1 ZINC000033335200 523961929 /nfs/dbraw/zinc/96/19/29/523961929.db2.gz PPCZHLWQTCNRNV-ZHZULCJRSA-N -1 0 460.511 4.381 50 10 JICARM Cc1cccc(N2[N-]C(=O)/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4Br)o3)C2=O)c1 ZINC000016349481 524570023 /nfs/dbraw/zinc/57/00/23/524570023.db2.gz NOIZVDUABPXIIM-BOPFTXTBSA-N -1 0 468.263 4.387 50 10 JICARM NC(=O)Cn1cc(C=C2C(=O)[N-]C(=S)N(c3cccc(Cl)c3Cl)C2=O)c2ccccc21 ZINC000033316932 526913592 /nfs/dbraw/zinc/91/35/92/526913592.db2.gz SQCLDDMZZPGKJR-MDWZMJQESA-N -1 0 473.341 4.105 50 10 JICARM O=C([O-])CCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)SC1=S ZINC000013343409 527590738 /nfs/dbraw/zinc/59/07/38/527590738.db2.gz IZOKLBXVSSQTRB-LDADJPATSA-N -1 0 453.520 4.354 50 10 JICARM CCOC(=O)c1cc(-c2ccc(/C=C3/C(=O)[N-]N(c4ccc(C(=O)OC)cc4)C3=O)o2)ccc1Cl ZINC000000666836 553742860 /nfs/dbraw/zinc/74/28/60/553742860.db2.gz XSIMRXXNJYKPIQ-UYRXBGFRSA-N -1 0 494.887 4.025 50 10 JICARM O=C1[N-]C(=S)N(c2cccc(Br)c2)C(=O)/C1=C/c1cccn1-c1ccccc1 ZINC000000693964 553759567 /nfs/dbraw/zinc/75/95/67/553759567.db2.gz KCDMMEJWVNWSJU-QGOAFFKASA-N -1 0 452.333 4.071 50 10 JICARM Cc1cccc(N2C(=O)[N-]C(=O)C(=Cc3cn(CC(=O)NCc4ccco4)c4ccccc34)C2=O)c1 ZINC000000883642 553820552 /nfs/dbraw/zinc/82/05/52/553820552.db2.gz BVOBAZZBQFQATI-LPYMAVHISA-N -1 0 482.496 4.366 50 10 JICARM O=C1[N-]C(=O)N(c2ccc(O)cc2)C(=O)/C1=C/c1ccc(OCc2ccccc2)c(Br)c1 ZINC000001185220 553930252 /nfs/dbraw/zinc/93/02/52/553930252.db2.gz MCZQDDFYBLWYHF-XDHOZWIPSA-N -1 0 493.313 4.400 50 10 JICARM O=C1[N-]C(=O)N(c2ccc(F)cc2)C(=O)/C1=C\c1cccn1CCOc1ccccc1Cl ZINC000002210926 554095072 /nfs/dbraw/zinc/09/50/72/554095072.db2.gz YZRHIFHGSKNILN-JXAWBTAJSA-N -1 0 453.857 4.026 50 10 JICARM Cc1cccc(OCCCOc2ccc(/C=C3/C(=O)[N-]C(=O)N(Cc4ccco4)C3=O)cc2)c1 ZINC000002229414 554104575 /nfs/dbraw/zinc/10/45/75/554104575.db2.gz CRPBAJABKSRKBI-KQWNVCNZSA-N -1 0 460.486 4.098 50 10 JICARM O=C1[N-]C(=O)N(Cc2ccco2)C(=O)/C1=C\c1cn(CCOc2ccc(F)cc2)c2ccccc12 ZINC000002313608 554144386 /nfs/dbraw/zinc/14/43/86/554144386.db2.gz RCERAGLLOKCSRV-HMAPJEAMSA-N -1 0 473.460 4.114 50 10 JICARM O=C([O-])CCCCCN1C(=O)/C(=C2/C(=O)N(Cc3ccccc3)c3ccccc32)SC1=S ZINC000002688809 554284851 /nfs/dbraw/zinc/28/48/51/554284851.db2.gz DWNKPPFBBDSPMH-MRCUWXFGSA-N -1 0 466.584 4.450 50 10 JICARM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccn3-c3ccc(I)cc3)C2=O)cc1 ZINC000006431648 554535924 /nfs/dbraw/zinc/53/59/24/554535924.db2.gz WXTDUKQOQLMHQN-UYRXBGFRSA-N -1 0 497.292 4.057 50 10 JICARM CCOC(=O)c1c2c(sc1NC=C1C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C1=O)CCCC2 ZINC000006599645 554554568 /nfs/dbraw/zinc/55/45/68/554554568.db2.gz REIHFYLUVPXAKX-PTNGSMBKSA-N -1 0 473.938 4.036 50 10 JICARM O=C1[N-]C(=S)N(c2ccc(F)cc2)C(=O)/C1=C\c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1 ZINC000006997638 554563193 /nfs/dbraw/zinc/56/31/93/554563193.db2.gz MURYFVBWENEDTA-GDNBJRDFSA-N -1 0 471.853 4.479 50 10 JICARM COc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccc(C(=O)[O-])cc3)C2=O)cc1OC ZINC000008819463 554704945 /nfs/dbraw/zinc/70/49/45/554704945.db2.gz CPRDPCGHWKYWHA-UYRXBGFRSA-N -1 0 486.571 4.022 50 10 JICARM COc1ccc(-c2ccc(/C=C3\C(=O)[N-]C(=O)N(c4ccc(Cl)cc4)C3=O)o2)c([N+](=O)[O-])c1 ZINC000013570135 555508389 /nfs/dbraw/zinc/50/83/89/555508389.db2.gz MJQUHJIPIMGTIL-LICLKQGHSA-N -1 0 467.821 4.183 50 10 JICARM Cc1ccc(OCCCOc2ccc(/C=C3/C(=O)[N-]C(=O)N(Cc4ccco4)C3=O)cc2)cc1C ZINC000013688416 555581698 /nfs/dbraw/zinc/58/16/98/555581698.db2.gz MSZXYSMSXCTPCA-JLPGSUDCSA-N -1 0 474.513 4.406 50 10 JICARM COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3cccc(C)c3)C2=O)ccc1OCCOc1ccccc1 ZINC000013942147 555652957 /nfs/dbraw/zinc/65/29/57/555652957.db2.gz HXRFUGUANPTARN-JWGURIENSA-N -1 0 472.497 4.128 50 10 JICARM Cc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)c(C)n1-c1ccc(Cl)cc1 ZINC000014010773 555670342 /nfs/dbraw/zinc/67/03/42/555670342.db2.gz YRDHWORDQMTGHU-GRSHGNNSSA-N -1 0 463.877 4.143 50 10 JICARM COc1ccc(N2CCN([C@H](c3sc4nc(C)nn4c3[O-])c3ccc(Cl)cc3)CC2)cc1 ZINC000023156981 556025292 /nfs/dbraw/zinc/02/52/92/556025292.db2.gz KRTVQFHBLBWNOA-FQEVSTJZSA-N -1 0 469.998 4.378 50 10 JICARM O=C(Nc1nc2ccc([N-]S(=O)(=O)c3cccc4nsnc43)cc2s1)c1ccccc1 ZINC000015863381 556037862 /nfs/dbraw/zinc/03/78/62/556037862.db2.gz MCMZIEMLRJYQJL-UHFFFAOYSA-N -1 0 467.557 4.354 50 10 JICARM COc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)ccc1OCCCOc1cccc(C)c1 ZINC000008706074 569594385 /nfs/dbraw/zinc/59/43/85/569594385.db2.gz JFUNFEXHUZDNAH-HAVVHWLPSA-N -1 0 458.514 4.313 50 10 JICARM Cc1cccc(N2C(=O)C(=Cc3cn(CC(=O)N4CCCC4)c4ccccc34)C(=O)[N-]C2=S)c1 ZINC000033332148 569624819 /nfs/dbraw/zinc/62/48/19/569624819.db2.gz DHWATHHFVOAOLR-STZFKDTASA-N -1 0 472.570 4.244 50 10 JICARM CCOC(=O)c1cc(-c2ccc(/C=C3\C(=O)[N-]N(c4ccc(F)cc4)C3=O)o2)ccc1Cl ZINC000033772125 569634192 /nfs/dbraw/zinc/63/41/92/569634192.db2.gz DKWXEEDNIMJWGT-LDADJPATSA-N -1 0 454.841 4.377 50 10 JICARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3cccc(Cl)c3)C2=O)cc(Br)c1O ZINC000034234834 569639836 /nfs/dbraw/zinc/63/98/36/569639836.db2.gz LAYZUYWUGXAEHF-XGICHPGQSA-N -1 0 451.660 4.323 50 10 JICARM COc1ccc2cc([C@H]3CC(=O)Oc4c(O)c([O-])c5c(=O)cc(-c6ccccc6)oc5c43)c(=O)[nH]c2c1 ZINC000096114628 569733607 /nfs/dbraw/zinc/73/36/07/569733607.db2.gz BHIOGNOLCAUWOR-MRXNPFEDSA-N -1 0 497.459 4.162 50 10 biogenic JICARM COC(=O)C[C@H](c1cccc(Cl)c1)c1c(=O)cc([O-])c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000096115865 569734839 /nfs/dbraw/zinc/73/48/39/569734839.db2.gz NMFAAGUESLUYQZ-CQSZACIVSA-N -1 0 498.871 4.336 50 10 biogenic JICARM COC(=O)C[C@@H](c1ccnn1C(C)C)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096221229 569738802 /nfs/dbraw/zinc/73/88/02/569738802.db2.gz GWYYONZBSVBPSG-HNNXBMFYSA-N -1 0 464.474 4.049 50 10 biogenic JICARM CCOc1ccc([C@H](c2sc3nc(C)nn3c2[O-])N2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000022627308 126344921 /nfs/dbraw/zinc/34/49/21/126344921.db2.gz FHXCUSXTBFQZSM-JOCHJYFZSA-N -1 0 479.606 4.124 50 10 JICARM Cc1ccccc1N1C(=O)/C(=C/c2cccn2-c2ccc(Br)cc2)C(=O)[N-]C1=S ZINC000002981910 194194062 /nfs/dbraw/zinc/19/40/62/194194062.db2.gz BFKNQIVHSIAYAY-QGOAFFKASA-N -1 0 466.360 4.380 50 10 JICARM COc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)c2ccccc12 ZINC000002971567 194188837 /nfs/dbraw/zinc/18/88/37/194188837.db2.gz UIRAZKRTDNUBNZ-LDADJPATSA-N -1 0 451.276 4.277 50 10 JICARM COc1ccc(S(=O)(=O)c2c([O-])c(C)cc(NS(=O)(=O)c3ccccc3)c2C(C)C)cc1 ZINC000003620745 194341988 /nfs/dbraw/zinc/34/19/88/194341988.db2.gz DYCBCRKVDSWDKU-UHFFFAOYSA-N -1 0 475.588 4.466 50 10 JICARM CC(=C\c1ccccc1)/C=C1\SC(=S)N(CCC(=O)Nc2ccc([N+](=O)[O-])cc2[O-])C1=O ZINC000003865703 194365515 /nfs/dbraw/zinc/36/55/15/194365515.db2.gz WRZSYUYCQDAHLY-JKLBGJETSA-N -1 0 469.544 4.477 50 10 JICARM CCCCC(=O)Nc1ccc2nc(N3CCN(c4ccc(OC)cc4)CC3)cc(C(=O)[O-])c2c1 ZINC000033260685 519914725 /nfs/dbraw/zinc/91/47/25/519914725.db2.gz GXYNWPZSUJWVGA-UHFFFAOYSA-N -1 0 462.550 4.397 50 10 JICARM CCOc1cc(/C=C2\SC(=S)N(CCOC)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000009295915 520635564 /nfs/dbraw/zinc/63/55/64/520635564.db2.gz JNOYGUJBHMEBMU-MOSHPQCFSA-N -1 0 473.572 4.210 50 10 JICARM CCOc1ccc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)cc1Cl ZINC000001186097 520847793 /nfs/dbraw/zinc/84/77/93/520847793.db2.gz KSILZXSCXSWNLT-ZROIWOOFSA-N -1 0 465.756 4.333 50 10 JICARM CCOc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3cccc(C(=O)[O-])c3)C2=O)cc1 ZINC000013424544 520851261 /nfs/dbraw/zinc/85/12/61/520851261.db2.gz KVETYKHCSWJCBQ-PDGQHHTCSA-N -1 0 456.545 4.014 50 10 JICARM CCOC(=O)Cn1cc(C=C2C(=O)[N-]C(=O)N(Cc3ccccc3Cl)C2=O)c2ccccc21 ZINC000016264973 520918470 /nfs/dbraw/zinc/91/84/70/520918470.db2.gz ITRLDRQUSRUCTC-WOJGMQOQSA-N -1 0 465.893 4.360 50 10 JICARM CCN1CCN(Cc2c([O-])ccc3c(=O)c(-c4ccc(Br)cc4)c(C)oc32)CC1 ZINC000020438610 521687336 /nfs/dbraw/zinc/68/73/36/521687336.db2.gz AGCDNMDHDKQHOB-UHFFFAOYSA-N -1 0 457.368 4.374 50 10 JICARM COc1ccc(-n2cccc2/C=C2/C(=O)[N-]C(=O)N(c3cccc(Cl)c3Cl)C2=O)cc1 ZINC000001182350 523336818 /nfs/dbraw/zinc/33/68/18/523336818.db2.gz UOWNIPBTIKTRAT-VBKFSLOCSA-N -1 0 456.285 4.459 50 10 JICARM COc1ccc(N2CCN([C@@H](c3sc4nc(C)nn4c3[O-])c3ccccc3Cl)CC2)cc1 ZINC000022627320 524432168 /nfs/dbraw/zinc/43/21/68/524432168.db2.gz NGILOHNASRMLCU-HXUWFJFHSA-N -1 0 469.998 4.378 50 10 JICARM Cc1cc(Br)ccc1N1C(=O)/C(=C/c2cccn2-c2ccccc2)C(=O)[N-]C1=S ZINC000002302550 526167901 /nfs/dbraw/zinc/16/79/01/526167901.db2.gz FRWAKJRUWHBCMQ-QGOAFFKASA-N -1 0 466.360 4.380 50 10 JICARM O=C1[N-]C(=O)N(c2cccc(Br)c2)C(=O)/C1=C/c1c[nH]c2ccc(Br)cc12 ZINC000009259775 527047715 /nfs/dbraw/zinc/04/77/15/527047715.db2.gz ABSYGWUKZXVPEI-GIDUJCDVSA-N -1 0 489.123 4.359 50 10 JICARM COC(=O)Cn1cc(C=C2C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)c2ccccc21 ZINC000002268858 554125907 /nfs/dbraw/zinc/12/59/07/554125907.db2.gz GRCQCTYYVWXQJH-LICLKQGHSA-N -1 0 453.907 4.139 50 10 JICARM CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OC)c(CSc4ccccn4)c3)C2=O)cc1 ZINC000002292853 554136545 /nfs/dbraw/zinc/13/65/45/554136545.db2.gz AOKAOEMLEGJEMI-RCCKNPSSSA-N -1 0 489.553 4.448 50 10 JICARM Cc1c(NCc2cc(Br)cc(Br)c2[O-])c(=O)n(-c2ccccc2)n1C ZINC000002313282 554144407 /nfs/dbraw/zinc/14/44/07/554144407.db2.gz VLGFJVUNIWVGPX-UHFFFAOYSA-N -1 0 467.161 4.327 50 10 JICARM Cn1c(=O)cc2c3c1ccc([N-]S(=O)(=O)c1ccc(Br)cc1)c3C(=O)c1ccccc1-2 ZINC000002486860 554226707 /nfs/dbraw/zinc/22/67/07/554226707.db2.gz YRJFDWBHWFPUQY-UHFFFAOYSA-N -1 0 495.354 4.313 50 10 JICARM CCOc1cc(/C=C2/C(=O)N(c3ccc(C(=O)[O-])cc3)N=C2C)c(Br)cc1OC(C)=O ZINC000008431818 554584753 /nfs/dbraw/zinc/58/47/53/554584753.db2.gz QSSMKXATUSMGIN-RQZCQDPDSA-N -1 0 487.306 4.277 50 10 JICARM COc1cc(C=C2C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)ccc1OCCCOc1cccc(C)c1 ZINC000008767815 554668475 /nfs/dbraw/zinc/66/84/75/554668475.db2.gz JHFDTSICOLKNQC-PXLXIMEGSA-N -1 0 490.512 4.311 50 10 JICARM COc1ccc(N2C(=O)/C(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4Cl)o3)C(=O)[N-]C2=S)cc1 ZINC000009066293 554885801 /nfs/dbraw/zinc/88/58/01/554885801.db2.gz MHGZSDOILSKVMJ-BOPFTXTBSA-N -1 0 483.889 4.348 50 10 JICARM O=C1[N-]C(=O)N(c2ccc(F)cc2)C(=O)/C1=C/c1ccc2c(c1)CCCN2Cc1ccccc1 ZINC000009111101 554898579 /nfs/dbraw/zinc/89/85/79/554898579.db2.gz GRNGOLQUXHXXII-XQNSMLJCSA-N -1 0 455.489 4.445 50 10 JICARM CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4ccc([N+](=O)[O-])cc4C)o3)C2=O)cc1 ZINC000009311369 555087781 /nfs/dbraw/zinc/08/77/81/555087781.db2.gz VZMWRVCIJRDDSZ-MOSHPQCFSA-N -1 0 461.430 4.228 50 10 JICARM COc1ccc(CN2C(=O)[N-]C(=O)/C(=C/c3cc(C)n(-c4ccc(Cl)cc4)c3C)C2=O)cc1 ZINC000009465985 555241385 /nfs/dbraw/zinc/24/13/85/555241385.db2.gz RTHQUKSLYCQFNB-XKZIYDEJSA-N -1 0 463.921 4.418 50 10 JICARM COc1ccc(N2C(=O)/C(=C/c3ccc(OCc4cccc(F)c4)c(OC)c3)C(=O)[N-]C2=S)cc1 ZINC000009514106 555304450 /nfs/dbraw/zinc/30/44/50/555304450.db2.gz KNINGLIMXHYIHF-FYJGNVAPSA-N -1 0 492.528 4.253 50 10 JICARM CCc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4cccc(C(=O)OC)c4)c3C)C(=O)[N-]C2=S)cc1 ZINC000013552399 555492490 /nfs/dbraw/zinc/49/24/90/555492490.db2.gz AYGXALWKXGIUSR-HZHRSRAPSA-N -1 0 487.581 4.274 50 10 JICARM Cc1ccccc1N1C(=O)[N-]C(=O)C(=Cc2cn(CC(=O)Nc3ccccc3)c3ccccc23)C1=O ZINC000022147449 555881906 /nfs/dbraw/zinc/88/19/06/555881906.db2.gz DGEWPTSLIMZZBH-JCMHNJIXSA-N -1 0 478.508 4.255 50 10 JICARM Cc1ccc(-c2ccc(/C=C3\C(=O)[N-]C(=S)N(c4ccccc4F)C3=O)o2)cc1[N+](=O)[O-] ZINC000022216051 555885221 /nfs/dbraw/zinc/88/52/21/555885221.db2.gz JQBKNWVNYJWGIS-RVDMUPIBSA-N -1 0 451.435 4.134 50 10 JICARM COc1ccc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(Br)cc3C)C2=O)cc1Cl ZINC000012363060 555958500 /nfs/dbraw/zinc/95/85/00/555958500.db2.gz DLUIMONDXBCDPF-JYRVWZFOSA-N -1 0 465.756 4.251 50 10 JICARM COC(=O)c1ccc(-n2c(C)cc(/C=C3/C(=O)[N-]C(=S)N(c4ccc(F)cc4)C3=O)c2C)c(C)c1 ZINC000017145903 556225892 /nfs/dbraw/zinc/22/58/92/556225892.db2.gz LJWSBTJGKYJNFY-BKUYFWCQSA-N -1 0 491.544 4.160 50 10 JICARM CCc1ccccc1S(=O)(=O)Nc1ccc(N2CCN(c3ccc(OC)cc3)CC2)cc1C(=O)[O-] ZINC000033007077 569615206 /nfs/dbraw/zinc/61/52/06/569615206.db2.gz UPOAYKKNCPETQA-UHFFFAOYSA-N -1 0 495.601 4.083 50 10 JICARM COc1ccc2cc(-c3c4oc5c(ccc(O)c5[O-])c4nc4c3c(=O)[nH]n4C(C)C)c(=O)[nH]c2c1 ZINC000085875358 569715726 /nfs/dbraw/zinc/71/57/26/569715726.db2.gz ATDASNROBQPTFR-UHFFFAOYSA-N -1 0 472.457 4.133 50 10 biogenic JICARM Cc1[n-]n(-c2ccc(C)cc2C)c(=O)c1C=Nc1ccc(S(=O)(=O)[N-]c2nc(C)cc(C)n2)cc1 ZINC000100507609 569763181 /nfs/dbraw/zinc/76/31/81/569763181.db2.gz UAXMPAGMKZQCJC-HYARGMPZSA-N -1 0 490.589 4.230 50 10 JICARM COc1cc(C=C2C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)ccc1OCCCOc1ccccc1C ZINC000036559483 569776548 /nfs/dbraw/zinc/77/65/48/569776548.db2.gz PCLLBHYELKIZIW-RCCKNPSSSA-N -1 0 490.512 4.311 50 10 JICARM O=C([O-])[C@H]1Cc2c3ccccc3[nH]c2[C@@H](c2cc(Br)cc(Br)c2[O-])[NH2+]1 ZINC000001831406 194147972 /nfs/dbraw/zinc/14/79/72/194147972.db2.gz IMRBQGSREDBCOA-GDBMZVCRSA-N -1 0 466.129 4.087 50 10 biogenic JICARM O=C([O-])CN1C(=O)/C(=C\c2cc([N+](=O)[O-])ccc2OCc2ccccc2Cl)SC1=S ZINC000001889479 194152507 /nfs/dbraw/zinc/15/25/07/194152507.db2.gz QVPKEZUIXWDLBG-LZYBPNLTSA-N -1 0 464.908 4.113 50 10 JICARM COc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)ccc1OCCCOc1cccc(C)c1 ZINC000096454287 130084247 /nfs/dbraw/zinc/08/42/47/130084247.db2.gz JFUNFEXHUZDNAH-QJOMJCCJSA-N -1 0 458.514 4.313 50 10 JICARM CC(C)(C)c1ccc(Oc2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(CC(=O)[O-])C2=O)cc1 ZINC000040221192 519043912 /nfs/dbraw/zinc/04/39/12/519043912.db2.gz CHOBSHIKUSUQDD-ATVHPVEESA-N -1 0 495.582 4.070 50 10 JICARM CCOC(=O)COc1c(Cl)cc(/C=C2\C(=O)N(c3ccc(C(=O)[O-])cc3)N=C2C)cc1OCC ZINC000013914926 520798727 /nfs/dbraw/zinc/79/87/27/520798727.db2.gz SDSFXKRZXQANGK-ZDLGFXPLSA-N -1 0 486.908 4.185 50 10 JICARM Cc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)ccc1N1CCCC1 ZINC000012464270 526091312 /nfs/dbraw/zinc/09/13/12/526091312.db2.gz GTBJFRJENLINHM-QGOAFFKASA-N -1 0 454.324 4.024 50 10 JICARM O=C(CN1C(=O)/C(=C/c2c(Cl)cccc2Cl)SC1=S)Nc1cc([N+](=O)[O-])ccc1[O-] ZINC000036103437 526704969 /nfs/dbraw/zinc/70/49/69/526704969.db2.gz PHLWNCYRCOWVBW-CHHVJCJISA-N -1 0 484.342 4.447 50 10 JICARM O=C1/C(=C/c2cc([N+](=O)[O-])cc(Br)c2[O-])SC(=S)N1Cc1ccccc1 ZINC000016479694 526938287 /nfs/dbraw/zinc/93/82/87/526938287.db2.gz QJEDCWHSEASSRX-AUWJEWJLSA-N -1 0 451.323 4.464 50 10 JICARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4ccc(OC)cc4[N+](=O)[O-])o3)C2=O)cc1 ZINC000000857554 553800918 /nfs/dbraw/zinc/80/09/18/553800918.db2.gz XNOUEKKJXPPLFG-WOJGMQOQSA-N -1 0 463.402 4.379 50 10 JICARM COc1ccc(-n2c(C)cc(/C=C3/C(=O)[N-]C(=O)N(c4ccc(OC)c(Cl)c4)C3=O)c2C)cc1 ZINC000002215755 554097927 /nfs/dbraw/zinc/09/79/27/554097927.db2.gz YMRQNBOYMAQMAX-NDENLUEZSA-N -1 0 479.920 4.431 50 10 JICARM CC(C)c1ccc(OCCn2cccc2/C=C2/C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc1 ZINC000002262769 554123026 /nfs/dbraw/zinc/12/30/26/554123026.db2.gz PKEIRMWBCJFBDB-KQWNVCNZSA-N -1 0 461.493 4.496 50 10 JICARM COC(=O)c1[nH]c2ccccc2c1C=C1C(=O)[N-]C(=O)N(c2ccc(Br)cc2)C1=O ZINC000002831795 554368182 /nfs/dbraw/zinc/36/81/82/554368182.db2.gz XYUWUCGGVFTFSZ-XNTDXEJSSA-N -1 0 468.263 4.224 50 10 JICARM Cc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)c(C)n1-c1cccc([N+](=O)[O-])c1 ZINC000006177831 554515368 /nfs/dbraw/zinc/51/53/68/554515368.db2.gz ISNGUQSJASHPSE-RGVLZGJSSA-N -1 0 464.865 4.322 50 10 JICARM CCOc1cccc(N2C(=O)[N-]C(=O)C(=Cc3cccn3-c3ccc(Br)cc3)C2=O)c1 ZINC000006389403 554533115 /nfs/dbraw/zinc/53/31/15/554533115.db2.gz KDLAYABYVUQDOW-ZHZULCJRSA-N -1 0 480.318 4.305 50 10 JICARM COc1cc(C=C2C(=O)OC3(CCCCC3)OC2=O)ccc1OCc1cccc(C(=O)[O-])c1 ZINC000008436947 554588040 /nfs/dbraw/zinc/58/80/40/554588040.db2.gz QQMCBBRBGNFNCJ-UHFFFAOYSA-N -1 0 452.459 4.116 50 10 JICARM COC(=O)Cn1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)c(C)c3)C2=O)c2ccccc21 ZINC000008742757 554645372 /nfs/dbraw/zinc/64/53/72/554645372.db2.gz DCFXAUVTMZPAGW-YVLHZVERSA-N -1 0 496.317 4.392 50 10 JICARM O=C1[N-]C(=O)N(c2cccc(Br)c2)C(=O)C1=Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000008766783 554667285 /nfs/dbraw/zinc/66/72/85/554667285.db2.gz PBCDZTDSEAVULY-BOPFTXTBSA-N -1 0 482.246 4.488 50 10 JICARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C(C)C)cc3)C2=O)cc(Br)c1O ZINC000008771019 554670956 /nfs/dbraw/zinc/67/09/56/554670956.db2.gz FSYYVOVPXPQWEL-OVCLIPMQSA-N -1 0 459.296 4.158 50 10 JICARM COc1cc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2ccc(OC)c(OC)c2C(=O)[O-])ccc1O ZINC000009216463 554984843 /nfs/dbraw/zinc/98/48/43/554984843.db2.gz KRGDBXOQMXCFIO-AVRWGWEMSA-N -1 0 476.485 4.359 50 10 JICARM COc1cccc(N2C(=O)[N-]C(=O)C(=Cc3cn(Cc4ccccc4)c4ccccc34)C2=O)c1 ZINC000009348931 555115287 /nfs/dbraw/zinc/11/52/87/555115287.db2.gz TZAODOPCZDUXDZ-UCQKPKSFSA-N -1 0 451.482 4.365 50 10 JICARM Cc1ccc(OCCOc2ccc(/C=C3/C(=O)[N-]C(=O)N(c4cccc(C)c4)C3=O)cc2)cc1 ZINC000009762082 555487173 /nfs/dbraw/zinc/48/71/73/555487173.db2.gz UJHTVQRSVPEFMJ-ULJHMMPZSA-N -1 0 456.498 4.428 50 10 JICARM COc1ccccc1OCCCn1cc(/C=C2/C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)c2ccccc21 ZINC000013550830 555491601 /nfs/dbraw/zinc/49/16/01/555491601.db2.gz VCINFJJKSXGZLV-JWGURIENSA-N -1 0 499.523 4.374 50 10 JICARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccn3Cc3ccccc3F)C2=O)cc1Cl ZINC000013570413 555508348 /nfs/dbraw/zinc/50/83/48/555508348.db2.gz HWHYGQIJKOFOHO-GZTJUZNOSA-N -1 0 453.857 4.004 50 10 JICARM CCOc1cc(OCC)c(/C=C2/C(=O)[N-]C(=S)N(c3cccc(F)c3)C2=O)cc1Br ZINC000019877655 555524482 /nfs/dbraw/zinc/52/44/82/555524482.db2.gz SXKWVPFAFRMPHP-NVNXTCNLSA-N -1 0 493.354 4.217 50 10 JICARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(Oc4ccc([N+](=O)[O-])cn4)cc3)C2=O)cc1 ZINC000013802056 555622252 /nfs/dbraw/zinc/62/22/52/555622252.db2.gz XJFYTWNTCAMQPW-XDHOZWIPSA-N -1 0 460.402 4.297 50 10 JICARM Cc1ccc(OCCOc2ccccc2/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc1 ZINC000013895957 555643075 /nfs/dbraw/zinc/64/30/75/555643075.db2.gz PXUVDBGJDVHLAE-QJOMJCCJSA-N -1 0 456.498 4.428 50 10 JICARM CCOc1cc(/C=C2/C(=O)[N-]C(=S)N(c3cccc(C)c3C)C2=O)cc(Br)c1O ZINC000015013456 555855125 /nfs/dbraw/zinc/85/51/25/555855125.db2.gz JCRIVGUQNKAXDA-ZSOIEALJSA-N -1 0 475.364 4.002 50 10 JICARM COc1cc(/C=C2\SC(=S)N(CC(=O)[O-])C2=O)ccc1OC(=O)C12CC3CC(CC(C3)C1)C2 ZINC000015220084 555885106 /nfs/dbraw/zinc/88/51/06/555885106.db2.gz DQHLLLONJMWROE-UWVJOHFNSA-N -1 0 487.599 4.103 50 10 JICARM CCOc1c(Br)cc(/C=C2/C(=O)[N-]N(c3ccc(F)c(Cl)c3)C2=O)cc1OC ZINC000015746230 555984671 /nfs/dbraw/zinc/98/46/71/555984671.db2.gz ALXPVMHXFSNRBS-SDQBBNPISA-N -1 0 469.694 4.110 50 10 JICARM CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccccc3)C2=O)ccc1OC(=O)c1cccc(C)c1 ZINC000016247401 556130813 /nfs/dbraw/zinc/13/08/13/556130813.db2.gz OMNORKTZSVTDOB-QNGOZBTKSA-N -1 0 470.481 4.279 50 10 JICARM CC(C)n1[nH]c(=O)c2c1nc1c3ccc(O)c([O-])c3oc1c2-c1cc2ccccc2n(C)c1=O ZINC000085876510 569715895 /nfs/dbraw/zinc/71/58/95/569715895.db2.gz AMYWMPOERDXYGT-UHFFFAOYSA-N -1 0 456.458 4.135 50 10 biogenic JICARM COC(=O)C[C@H](c1ccc(C)c(C)c1)c1c(=O)cc([O-])c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000096116072 569735050 /nfs/dbraw/zinc/73/50/50/569735050.db2.gz JOTMPZRXLUQWOA-MRXNPFEDSA-N -1 0 492.480 4.300 50 10 biogenic JICARM COC(=O)C[C@H](c1cc(OC)ccc1OC)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096221570 569738949 /nfs/dbraw/zinc/73/89/49/569738949.db2.gz OICBMABQXTUXLB-QGZVFWFLSA-N -1 0 492.480 4.289 50 10 biogenic JICARM O=C1N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)S/C1=C\c1ccc([O-])c([N+](=O)[O-])c1 ZINC000036289131 569759065 /nfs/dbraw/zinc/75/90/65/569759065.db2.gz CZKWHEOWWKPMGC-WQRHYEAKSA-N -1 0 478.452 4.112 50 10 JICARM Cc1[n-]n(-c2ccc3nnc(C(F)(F)F)n3n2)c(=O)c1C=Nc1ccc(Cl)cc1Cl ZINC000101643072 569802356 /nfs/dbraw/zinc/80/23/56/569802356.db2.gz AHJZSMNFMRDWFY-JXMROGBWSA-N -1 0 456.215 4.168 50 10 JICARM O=C1[C@@H]2ON(c3ccccc3)[C@H](c3cc(Br)ccc3O)[C@@H]2C(=O)N1c1ccc(F)cc1 ZINC000136635108 569864725 /nfs/dbraw/zinc/86/47/25/569864725.db2.gz SEACTRIXNQFUIF-PWRODBHTSA-N -1 0 483.293 4.345 50 10 JICARM CC(C)C[C@]1(C(=O)[O-])[NH2+][C@H](c2cc(Cl)cc(Cl)c2[O-])[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21 ZINC000169712774 569871539 /nfs/dbraw/zinc/87/15/39/569871539.db2.gz ZOZMIIGYXSSJBB-NWFVXXGESA-N -1 0 477.344 4.019 50 10 JICARM CC(C)C[C@]1(C(=O)[O-])[NH2+][C@H](c2cc(Cl)cc(Cl)c2[O-])[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 ZINC000245237440 570057209 /nfs/dbraw/zinc/05/72/09/570057209.db2.gz ZOZMIIGYXSSJBB-MIVHDCIWSA-N -1 0 477.344 4.019 50 10 JICARM O=C1[N-]C(=S)N(c2ccccc2F)C(=O)/C1=C/c1cccn1-c1ccc(Br)cc1 ZINC000001105896 194025508 /nfs/dbraw/zinc/02/55/08/194025508.db2.gz CYAKUFKQFGBSPP-FOWTUZBSSA-N -1 0 470.323 4.210 50 10 JICARM COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CC(=O)[O-])C2=O)cc1C ZINC000001480061 194125843 /nfs/dbraw/zinc/12/58/43/194125843.db2.gz AYLSYZOUBCZVJI-ODLFYWEKSA-N -1 0 465.556 4.142 50 10 JICARM COc1ccc2ccc(OC)c(/C=C3\C(=O)[N-]C(=O)N(c4ccc(Br)cc4)C3=O)c2c1 ZINC000002994480 194197722 /nfs/dbraw/zinc/19/77/22/194197722.db2.gz QMPDEPNFLZHRAU-XDHOZWIPSA-N -1 0 481.302 4.286 50 10 JICARM O=C1[N-]C(=O)N(c2ccccc2)C(=O)/C1=C\c1cn(CCOc2ccccc2)c2ccccc12 ZINC000103657415 130651450 /nfs/dbraw/zinc/65/14/50/130651450.db2.gz ZCHBHOFJQHOMNB-QJOMJCCJSA-N -1 0 451.482 4.387 50 10 JICARM CCOc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1O ZINC000001198585 520623366 /nfs/dbraw/zinc/62/33/66/520623366.db2.gz PWQOMFXEKIVDSX-QPEQYQDCSA-N -1 0 481.755 4.038 50 10 JICARM CCOc1cc(C=C2C(=O)[N-]C(=O)NC2=O)ccc1OCCSc1cccc2ccccc21 ZINC000004196114 520692498 /nfs/dbraw/zinc/69/24/98/520692498.db2.gz MHCSIUOVWAOWKY-UHFFFAOYSA-N -1 0 462.527 4.159 50 10 JICARM CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCc4ccccc4F)cc3)C2=O)cc1 ZINC000001178789 521039938 /nfs/dbraw/zinc/03/99/38/521039938.db2.gz IEMVMUGHDXSWFT-PXLXIMEGSA-N -1 0 460.461 4.470 50 10 JICARM CCc1nc2sc([C@H](c3ccc(C)cc3)N3CCN(c4ccc(OC)cc4)CC3)c([O-])n2n1 ZINC000022854975 522536850 /nfs/dbraw/zinc/53/68/50/522536850.db2.gz QCVCOQRQJBODJQ-QFIPXVFZSA-N -1 0 463.607 4.287 50 10 JICARM COC(=O)COc1ccc(C=C2C(=O)[N-]C(=S)N(c3cccc(Cl)c3Cl)C2=O)cc1OC ZINC000001176885 523221301 /nfs/dbraw/zinc/22/13/01/523221301.db2.gz SYKBYTXZKVXDBX-XYOKQWHBSA-N -1 0 495.340 4.225 50 10 JICARM CCc1cc2c(=O)c(-c3nc(C)cs3)c(N)oc2c([C@@H](c2ccccc2)N2CCOCC2)c1[O-] ZINC000020412176 523843366 /nfs/dbraw/zinc/84/33/66/523843366.db2.gz GMFKMECQBXXKPT-OAQYLSRUSA-N -1 0 477.586 4.497 50 10 JICARM O=C1[N-]C(=S)N(c2cccc(F)c2)C(=O)/C1=C/c1cccn1-c1ccc(Br)cc1 ZINC000001161609 527057541 /nfs/dbraw/zinc/05/75/41/527057541.db2.gz TTZPMUQVCIUTAR-LDADJPATSA-N -1 0 470.323 4.210 50 10 JICARM O=C([O-])CCCN1C(=O)/C(=C2/C(=O)N(Cc3ccccc3Cl)c3ccccc32)SC1=S ZINC000016700966 527584288 /nfs/dbraw/zinc/58/42/88/527584288.db2.gz CCQNJRDDTYEXTJ-HNENSFHCSA-N -1 0 472.975 4.323 50 10 JICARM Cc1ccccc1N1C(=O)[N-]C(=O)C(=Cc2cccn2-c2ccc(Br)cc2)C1=O ZINC000001171359 553922668 /nfs/dbraw/zinc/92/26/68/553922668.db2.gz ZEHBNIDNBHUGEP-QGOAFFKASA-N -1 0 450.292 4.215 50 10 JICARM COc1ccc2c3ccc(O[C@H](C)C(=O)NCC4CCC(C(=O)[O-])CC4)c(C)c3oc(=O)c2c1 ZINC000002135319 554061748 /nfs/dbraw/zinc/06/17/48/554061748.db2.gz UNQWRJQUEITUOQ-KLAILNCOSA-N -1 0 467.518 4.038 50 10 biogenic JICARM Cc1cc(C)c(S(=O)(=O)Nc2ccc(O)c(C(C(=O)OC(C)C)=C([O-])C(F)(F)F)c2)c(C)c1 ZINC000006269238 554523713 /nfs/dbraw/zinc/52/37/13/554523713.db2.gz ALYLEJFZPPPDGX-GOSISDBHSA-N -1 0 487.496 4.285 50 10 JICARM O=C1CC(N2C(=O)C(=Cc3c[nH]c4ccccc34)SC2=S)=C([O-])N1c1ccc(Cl)cc1 ZINC000009244782 555019911 /nfs/dbraw/zinc/01/99/11/555019911.db2.gz LLPMSDBNUDPWPG-NBPJVQFTSA-N -1 0 467.959 4.355 50 10 JICARM O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1 ZINC000009310950 555087313 /nfs/dbraw/zinc/08/73/13/555087313.db2.gz BGUSARWCNPDMMR-FYJGNVAPSA-N -1 0 477.860 4.494 50 10 JICARM Cc1ccc(OCCOCCOc2ccc(/C=C3\C(=O)[N-]N(c4ccccc4)C3=O)cc2)cc1C ZINC000009347962 555114151 /nfs/dbraw/zinc/11/41/51/555114151.db2.gz MERQTDDPHYVBLP-LGUFXXKBSA-N -1 0 472.541 4.239 50 10 JICARM Cc1cc(C)cc(OCCOc2ccc(/C=C3\C(=O)[N-]C(=O)N(Cc4ccco4)C3=O)cc2)c1 ZINC000013571018 555509652 /nfs/dbraw/zinc/50/96/52/555509652.db2.gz RYPPKMADDZLSSM-HZHRSRAPSA-N -1 0 460.486 4.016 50 10 JICARM CCOC(=O)c1ccc(-c2ccc(/C=C3/C(=O)[N-]C(=S)N(c4ccc(F)cc4)C3=O)o2)cc1 ZINC000015012826 555854714 /nfs/dbraw/zinc/85/47/14/555854714.db2.gz WOCCUTZRSLOYMS-UYRXBGFRSA-N -1 0 464.474 4.094 50 10 JICARM COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2\C(=O)[N-]C(=S)N(c3cc(C)cc(C)c3)C2=O)o1 ZINC000022310872 555920001 /nfs/dbraw/zinc/92/00/01/555920001.db2.gz UPPFPDBQHRACPY-XDHOZWIPSA-N -1 0 477.498 4.312 50 10 JICARM CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3[nH]c4ccccc4c3CCN(CC)C(C)=O)C2=O)cc1 ZINC000017028646 556207636 /nfs/dbraw/zinc/20/76/36/556207636.db2.gz GLOHIMLWMTXUGX-CJLVFECKSA-N -1 0 488.544 4.484 50 10 JICARM COc1ccc(-c2ccc(/C=C3\SC(=S)N([C@H](C(=O)[O-])C(C)C)C3=O)o2)c([N+](=O)[O-])c1 ZINC000013073915 556274291 /nfs/dbraw/zinc/27/42/91/556274291.db2.gz DGCCOYKRQLLLSU-STKCSNAVSA-N -1 0 462.505 4.174 50 10 JICARM COc1ccc([C@@H]2CC(=O)Oc3cc([O-])c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c32)c(OC)c1 ZINC000096115861 569734820 /nfs/dbraw/zinc/73/48/20/569734820.db2.gz YTVHKTSCFDRXRH-HNNXBMFYSA-N -1 0 476.437 4.035 50 10 biogenic JICARM CC1=NN(c2cccc(Br)c2)C(=O)/C1=C/c1cc(Br)ccc1OCC(=O)[O-] ZINC000100147720 569753890 /nfs/dbraw/zinc/75/38/90/569753890.db2.gz DSNVKFCZPXQOLH-LZYBPNLTSA-N -1 0 494.139 4.481 50 10 JICARM CCCCn1c(=O)c(C2=NN(C(=O)CC)[C@H](c3ccc(N(CC)CC)cc3)C2)c([O-])[nH]c1=S ZINC000101495504 569800282 /nfs/dbraw/zinc/80/02/82/569800282.db2.gz OHURKDZVUPREGF-IBGZPJMESA-N -1 0 471.627 4.345 50 10 JICARM CC1=NN(c2nnn[n-]2)C(=O)C1=Cc1ccc(-c2ccc(Cl)c(C(=O)OCc3ccccc3)c2)o1 ZINC000102570481 569814368 /nfs/dbraw/zinc/81/43/68/569814368.db2.gz BLFWRFNKVJBEFD-LDADJPATSA-N -1 0 488.891 4.276 50 10 JICARM O=C(Oc1ccc(/C=C2/C(=O)[N-]N(c3ccc(Br)cc3)C2=O)cc1)c1cccs1 ZINC000001125296 194035843 /nfs/dbraw/zinc/03/58/43/194035843.db2.gz FQLHAPIESOCADM-ATVHPVEESA-N -1 0 469.316 4.191 50 10 JICARM COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)o1 ZINC000001214902 194072399 /nfs/dbraw/zinc/07/23/99/194072399.db2.gz VPNHAYPTFCSXQB-BOPFTXTBSA-N -1 0 467.821 4.183 50 10 JICARM CCOc1ccc(/C=C2/SC(=S)N(CCC(=O)Nc3ccc(C(=O)[O-])cc3)C2=O)cc1 ZINC000001792649 194141336 /nfs/dbraw/zinc/14/13/36/194141336.db2.gz RPSCHYBLUOUJPD-QGOAFFKASA-N -1 0 456.545 4.014 50 10 JICARM NC(=O)c1c([N-]S(=O)(=O)c2cc(Br)ccc2Br)sc2c1CCCC2 ZINC000003285229 194264222 /nfs/dbraw/zinc/26/42/22/194264222.db2.gz DICZXHBEMMGJHJ-UHFFFAOYSA-N -1 0 494.230 4.052 50 10 JICARM CCOC(=O)COc1c(Cl)cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(CC)cc3)C2=O)cc1Cl ZINC000009311486 194684832 /nfs/dbraw/zinc/68/48/32/194684832.db2.gz UDYWJLUMGPQTAE-SXGWCWSVSA-N -1 0 491.327 4.164 50 10 JICARM CCOC(=O)COc1c(Cl)cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc1OC ZINC000009891802 195015399 /nfs/dbraw/zinc/01/53/99/195015399.db2.gz CPCVVZYFJNXKRE-CXUHLZMHSA-N -1 0 472.881 4.106 50 10 JICARM CC(C)OC(=O)C(=C([O-])C(F)(F)F)c1cc(NS(=O)(=O)c2ccc(Cl)cc2)ccc1O ZINC000006214597 519749372 /nfs/dbraw/zinc/74/93/72/519749372.db2.gz KWXYJTMBWYPVLM-MRXNPFEDSA-N -1 0 479.860 4.013 50 10 JICARM CCOc1ccc(Br)cc1C=C1C(=O)[N-]C(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O ZINC000016156343 520862724 /nfs/dbraw/zinc/86/27/24/520862724.db2.gz IDXXXXGVJAUWMH-XNTDXEJSSA-N -1 0 460.240 4.263 50 10 JICARM COC(=O)c1ccc(-c2ccc(/C=C3/C(=O)[N-]C(=O)N(c4cccc(Br)c4)C3=O)o2)cc1 ZINC000001186510 521923857 /nfs/dbraw/zinc/92/38/57/521923857.db2.gz LMYNHFMSMIRVAC-PDGQHHTCSA-N -1 0 495.285 4.162 50 10 JICARM COc1ccc(-n2cccc2/C=C2\C(=O)[N-]C(=S)N(c3cccc(Br)c3)C2=O)cc1 ZINC000001171189 523336959 /nfs/dbraw/zinc/33/69/59/523336959.db2.gz JAEHIOKHCKMQGG-CPNJWEJPSA-N -1 0 482.359 4.080 50 10 JICARM COC(=O)Cn1cc(C=C2C(=O)[N-]C(=S)N(c3cccc(Br)c3)C2=O)c2ccccc21 ZINC000001187143 523389574 /nfs/dbraw/zinc/38/95/74/523389574.db2.gz JZWFGPSTPFEVGR-RQZCQDPDSA-N -1 0 498.358 4.248 50 10 JICARM COc1ccc(Br)cc1/C=C1\C(=O)[N-]C(=O)N(c2cccc(C(F)(F)F)c2)C1=O ZINC000001154056 523490214 /nfs/dbraw/zinc/49/02/14/523490214.db2.gz IKBVBIUXYXUZKJ-RIYZIHGNSA-N -1 0 469.213 4.143 50 10 JICARM Cc1cc(Br)ccc1N1C(=O)/C(=C/c2ccc(N3CCCCC3)o2)C(=O)[N-]C1=S ZINC000001185813 526167645 /nfs/dbraw/zinc/16/76/45/526167645.db2.gz ZCDALFUIUIVSDG-FOWTUZBSSA-N -1 0 474.380 4.172 50 10 JICARM O=C1[N-]C(=O)N(c2ccc(F)cc2)C(=O)/C1=C\c1cccn1CCOc1ccc(Br)cc1 ZINC000002214161 554096960 /nfs/dbraw/zinc/09/69/60/554096960.db2.gz WEWIQOGLNJXUGA-ZHZULCJRSA-N -1 0 498.308 4.135 50 10 JICARM COc1ccc(OC)c(N2C(=O)[N-]C(=O)C(=Cc3cc(C)n(-c4ccc(C)cc4)c3C)C2=O)c1 ZINC000002394374 554181355 /nfs/dbraw/zinc/18/13/55/554181355.db2.gz HLQCJXNPYHGLDL-BKUYFWCQSA-N -1 0 459.502 4.291 50 10 JICARM Cc1cc(C)c(S(=O)(=O)Nc2ccc(O)c(C(C(=O)OC(C)C)=C([O-])C(F)(F)F)c2)c(C)c1 ZINC000006269226 554523606 /nfs/dbraw/zinc/52/36/06/554523606.db2.gz ALYLEJFZPPPDGX-SFHVURJKSA-N -1 0 487.496 4.285 50 10 JICARM CCOc1ccc(N2C(=O)/C(=C\c3cccn3-c3ccc(Br)cc3)C(=O)[N-]C2=S)cc1 ZINC000006387864 554532798 /nfs/dbraw/zinc/53/27/98/554532798.db2.gz AGLZOVHTPXMAIP-ZHZULCJRSA-N -1 0 496.386 4.470 50 10 JICARM Cc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)c(C)n1-c1cccnc1 ZINC000008451314 554597423 /nfs/dbraw/zinc/59/74/23/554597423.db2.gz ZFQCGKFBIAHMSQ-RQZCQDPDSA-N -1 0 455.301 4.462 50 10 JICARM O=C1[N-]C(=O)N(c2ccc(F)cc2)C(=O)/C1=C\c1cn(Cc2ccc([N+](=O)[O-])cc2)c2ccccc12 ZINC000009312560 555088860 /nfs/dbraw/zinc/08/88/60/555088860.db2.gz UUCUAJMTBZUDRY-XKZIYDEJSA-N -1 0 484.443 4.403 50 10 JICARM CCOC(=O)c1ccc(-c2ccc(/C=C3/C(=O)[N-]C(=S)N(c4ccc(C)cc4)C3=O)o2)cc1 ZINC000009348236 555114339 /nfs/dbraw/zinc/11/43/39/555114339.db2.gz RDKYELOBOPYOIT-ZHZULCJRSA-N -1 0 460.511 4.263 50 10 JICARM O=C1[N-]C(=O)N(c2ccccc2F)C(=O)/C1=C\c1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1 ZINC000009348567 555115034 /nfs/dbraw/zinc/11/50/34/555115034.db2.gz SFBFNQZQOZGSLL-UVTDQMKNSA-N -1 0 455.785 4.314 50 10 JICARM Cc1ccc(Cl)cc1N1CCN(C(=O)c2c[n-]n3c2nc(C)c(Cc2ccccc2F)c3=O)CC1 ZINC000009597708 555414739 /nfs/dbraw/zinc/41/47/39/555414739.db2.gz LKOJFUWDJWBEQX-UHFFFAOYSA-N -1 0 493.970 4.397 50 10 JICARM O=C1N=C(N2CCN(c3cccc4ccccc43)CC2)S/C1=C/c1ccc([O-])c([N+](=O)[O-])c1 ZINC000013536523 555488724 /nfs/dbraw/zinc/48/87/24/555488724.db2.gz JCBRXUWPNCNXJR-PXLXIMEGSA-N -1 0 460.515 4.246 50 10 JICARM CC(=O)NC1=NC(=O)/C(=C\c2cc(Cl)c(OCc3ccc(C(=O)[O-])cc3)c(Cl)c2)S1 ZINC000009763457 555488839 /nfs/dbraw/zinc/48/88/39/555488839.db2.gz XWICAQACJOHWTB-LZYBPNLTSA-N -1 0 465.314 4.377 50 10 JICARM O=C1[N-]C(=O)N(c2cccc(Br)c2)C(=O)/C1=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000013570298 555508474 /nfs/dbraw/zinc/50/84/74/555508474.db2.gz NSMRRNNNRJAWSL-WJDWOHSUSA-N -1 0 482.246 4.284 50 10 JICARM O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/c1c[nH]c2ccc(Br)cc12 ZINC000009805475 555517482 /nfs/dbraw/zinc/51/74/82/555517482.db2.gz WPNHESRXICFHMB-VIZOYTHASA-N -1 0 489.123 4.359 50 10 JICARM CC(C)(C)c1ccc(OCCn2cccc2/C=C2/C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)cc1 ZINC000013659941 555555891 /nfs/dbraw/zinc/55/58/91/555555891.db2.gz KKMHKDUBLZLSIO-JWGURIENSA-N -1 0 461.518 4.120 50 10 JICARM COc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)c(Br)cc1OCc1ccccc1 ZINC000010060001 555611766 /nfs/dbraw/zinc/61/17/66/555611766.db2.gz UMFVNLPMVNKENI-XDHOZWIPSA-N -1 0 479.330 4.498 50 10 JICARM COc1cc(/C=C2\C(=O)[N-]C(=O)N(CCc3ccc(F)cc3)C2=O)ccc1OCc1ccccc1 ZINC000013775477 555616010 /nfs/dbraw/zinc/61/60/10/555616010.db2.gz RTYSHOIAPNKYLB-PXLXIMEGSA-N -1 0 474.488 4.118 50 10 JICARM O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C\c1ccc(OCCOc2ccccc2)cc1 ZINC000013942080 555652977 /nfs/dbraw/zinc/65/29/77/555652977.db2.gz NGIKNNJVCSRTGD-JWGURIENSA-N -1 0 462.889 4.464 50 10 JICARM CCC[C@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(-c3ccc(OC)cc3[N+](=O)[O-])o2)SC1=S ZINC000010232848 555657668 /nfs/dbraw/zinc/65/76/68/555657668.db2.gz VMOKQYDFUYHEPJ-AYCSXLNKSA-N -1 0 462.505 4.318 50 10 JICARM CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc(Cl)c1O ZINC000022239130 555894898 /nfs/dbraw/zinc/89/48/98/555894898.db2.gz ZIAJXUCUJIKKPP-VZUCSPMQSA-N -1 0 455.681 4.418 50 10 JICARM CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OC ZINC000015723749 555958778 /nfs/dbraw/zinc/95/87/78/555958778.db2.gz OPTVDTJFBLXKDJ-RIYZIHGNSA-N -1 0 479.714 4.176 50 10 JICARM Cc1ccc(OCCn2cc(C=C3C(=O)[N-]C(=O)N(Cc4ccco4)C3=O)c3ccccc32)cc1 ZINC000015799959 556008421 /nfs/dbraw/zinc/00/84/21/556008421.db2.gz MZQZXABLVSLBPY-HAHDFKILSA-N -1 0 469.497 4.488 50 10 JICARM COc1cccc(C(=O)Oc2ccc(/C=C3/C(=O)[N-]C(=O)N(c4ccc(Cl)cc4)C3=O)cc2)c1 ZINC000016247364 556130839 /nfs/dbraw/zinc/13/08/39/556130839.db2.gz ULRNOSYKAJZFTB-BKUYFWCQSA-N -1 0 476.872 4.234 50 10 JICARM COc1ccc(-c2csc([N-]S(=O)(=O)c3cc(Br)ccc3OC)n2)cc1 ZINC000028248866 556327026 /nfs/dbraw/zinc/32/70/26/556327026.db2.gz OKRGUNUAUSAGTH-UHFFFAOYSA-N -1 0 455.355 4.391 50 10 JICARM COc1cc([C@H]2CC(=O)Nc3c(C(=O)[O-])cn(-c4cccc(C(F)(F)F)c4)c32)c(OC)c(O)c1O ZINC000066087864 569676668 /nfs/dbraw/zinc/67/66/68/569676668.db2.gz JRTMSVVRMOIJEV-GFCCVEGCSA-N -1 0 492.406 4.097 50 10 JICARM COC(=O)c1sc(Oc2cc(-n3cnc4cc(OC)c(OC)cc43)sc2C(=O)OC)cc1[O-] ZINC000071405456 569697211 /nfs/dbraw/zinc/69/72/11/569697211.db2.gz XQQKAXYYEGXXLV-UHFFFAOYSA-N -1 0 490.515 4.237 50 10 JICARM COc1cc(-c2c3oc4c(ccc(O)c4[O-])c3nc3c2c(=O)[nH]n3C(C)C)cc(OC)c1O ZINC000085875012 569715728 /nfs/dbraw/zinc/71/57/28/569715728.db2.gz AJOUAOUXPCGERS-UHFFFAOYSA-N -1 0 451.435 4.006 50 10 biogenic JICARM O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)cc([O-])c1-3)[C@@H](c1ccc(F)c(F)c1F)CC(=O)O2 ZINC000096117561 569735799 /nfs/dbraw/zinc/73/57/99/569735799.db2.gz KPRHBYILDOYTLO-LLVKDONJSA-N -1 0 470.355 4.435 50 10 JICARM CC1=NN(c2ccc(S(=O)(=O)[O-])cc2)C(=O)/C1=C/c1ccc(OC(=O)c2cccs2)cc1 ZINC000100186861 569754969 /nfs/dbraw/zinc/75/49/69/569754969.db2.gz RLNSMEANMSZBHF-CPNJWEJPSA-N -1 0 468.512 4.020 50 10 JICARM CCOc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3Cl)C2=O)c(Br)cc1O ZINC000001407671 194116089 /nfs/dbraw/zinc/11/60/89/194116089.db2.gz WFZDZGXEWJRPPK-YRNVUSSQSA-N -1 0 481.755 4.038 50 10 JICARM CCOC(=O)c1c2c(sc1-n1c(C)cc(C=C3C(=O)[N-]C(=O)N(C)C3=O)c1C)CCCC2 ZINC000002063971 194156551 /nfs/dbraw/zinc/15/65/51/194156551.db2.gz OPNMUCMNGIQRPP-LFIBNONCSA-N -1 0 455.536 4.143 50 10 JICARM O=C1[N-]C(=O)N(c2ccccc2)C(=O)/C1=C\c1cn(Cc2ccc([N+](=O)[O-])cc2)c2ccccc12 ZINC000009311135 194684369 /nfs/dbraw/zinc/68/43/69/194684369.db2.gz GZZQXJVGZLOGPK-HMAPJEAMSA-N -1 0 466.453 4.264 50 10 JICARM O=C(COc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc1)Nc1ccc(F)cc1 ZINC000009322217 194691318 /nfs/dbraw/zinc/69/13/18/194691318.db2.gz RUXQEGLRIDXETG-FYJGNVAPSA-N -1 0 493.878 4.163 50 10 JICARM COc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C)cc3)C2=O)ccc1OCCOc1ccccc1 ZINC000096247356 130002086 /nfs/dbraw/zinc/00/20/86/130002086.db2.gz YBBSMAIQUDEMKQ-CJLVFECKSA-N -1 0 488.565 4.293 50 10 JICARM CCN(CC)c1ccc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000015012286 520879314 /nfs/dbraw/zinc/87/93/14/520879314.db2.gz XPFJAYRWCZKAOH-AQTBWJFISA-N -1 0 458.381 4.127 50 10 JICARM O=C(Oc1ccc(/C=C2/C(=O)[N-]C(=O)N(Cc3ccccc3)C2=O)cc1)c1ccc(Cl)cc1 ZINC000009720766 526438761 /nfs/dbraw/zinc/43/87/61/526438761.db2.gz OMOQLAOEYSOUKN-STZFKDTASA-N -1 0 460.873 4.221 50 10 JICARM O=C1[N-]N(c2ccc(I)cc2)C(=O)/C1=C\c1ccccc1OCc1ccccc1 ZINC000000659536 553738559 /nfs/dbraw/zinc/73/85/59/553738559.db2.gz NHTQAHOZVBYSNE-ZHZULCJRSA-N -1 0 496.304 4.332 50 10 JICARM COc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Br)c3)C2=O)cc1Cl ZINC000001183966 553929973 /nfs/dbraw/zinc/92/99/73/553929973.db2.gz MCPSIAFFFDDYTQ-LFYBBSHMSA-N -1 0 470.106 4.431 50 10 JICARM CCCCCN1C(=O)/C(=C2\SC(=S)N(CCC(=O)[O-])C2=O)c2cc(Br)ccc21 ZINC000002695552 554292317 /nfs/dbraw/zinc/29/23/17/554292317.db2.gz OWMLLUFPBUVIOH-NXVVXOECSA-N -1 0 483.409 4.032 50 10 JICARM CC[C@@H](C)c1ccc(OCCOc2c(Cl)cc(C=C3C(=O)[N-]C(=O)NC3=O)cc2OC)cc1 ZINC000008843085 554740327 /nfs/dbraw/zinc/74/03/27/554740327.db2.gz YPAGYKMNJJSZKV-CQSZACIVSA-N -1 0 472.925 4.069 50 10 JICARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(CC(=O)Nc4ccccc4)c4ccccc34)C2=O)cc1 ZINC000008997293 554858644 /nfs/dbraw/zinc/85/86/44/554858644.db2.gz CBPPRZGPAAIZIS-HZHRSRAPSA-N -1 0 494.507 4.159 50 10 JICARM COc1cc([N+](=O)[O-])ccc1-c1ccc(C=C2C(=O)[N-]C(=S)N(c3ccc(C)cc3)C2=O)o1 ZINC000009065177 554884894 /nfs/dbraw/zinc/88/48/94/554884894.db2.gz IZVRXSOJLUUANK-PDGQHHTCSA-N -1 0 463.471 4.414 50 10 JICARM COc1c(Cl)cc(Br)cc1/C=C1\C(=O)[N-]C(=S)N(c2ccc(C)cc2)C1=O ZINC000009295813 555072154 /nfs/dbraw/zinc/07/21/54/555072154.db2.gz DFOJYHMMMMMVMF-RIYZIHGNSA-N -1 0 465.756 4.251 50 10 JICARM CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OC)c(CSc4ccccn4)c3)C2=O)cc1 ZINC000009311206 555087538 /nfs/dbraw/zinc/08/75/38/555087538.db2.gz AOKAOEMLEGJEMI-QNGOZBTKSA-N -1 0 489.553 4.448 50 10 JICARM CC(=C\c1ccccc1)/C=C1\SC(=S)N(CCC(=O)Nc2ccc(C(=O)[O-])c(O)c2)C1=O ZINC000009444155 555216877 /nfs/dbraw/zinc/21/68/77/555216877.db2.gz RJWWCSPLGJHESL-JKLBGJETSA-N -1 0 468.556 4.267 50 10 JICARM CCOc1ccc(Br)cc1/C=C1\C(=O)[N-]C(=S)N(c2ccc(C)cc2C)C1=O ZINC000019877800 555524559 /nfs/dbraw/zinc/52/45/59/555524559.db2.gz FYWWPGZGEFCRJO-LFIBNONCSA-N -1 0 459.365 4.296 50 10 JICARM Cc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2/C(=O)[N-]C(=S)N(c3cccc(F)c3)C2=O)o1 ZINC000022310475 555919993 /nfs/dbraw/zinc/91/99/93/555919993.db2.gz ZIHDZJZWIHXNGV-WQRHYEAKSA-N -1 0 451.435 4.134 50 10 JICARM O=C(Cn1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccccc3)C2=O)c2ccccc21)Nc1ccccc1 ZINC000015745699 555984091 /nfs/dbraw/zinc/98/40/91/555984091.db2.gz HJKZPYIZQLCQOV-JCMHNJIXSA-N -1 0 480.549 4.111 50 10 JICARM COc1ccc(Br)c(/C=C2\C(=O)[N-]C(=O)N(c3cccc4ccccc43)C2=O)c1 ZINC000015932011 556070826 /nfs/dbraw/zinc/07/08/26/556070826.db2.gz HLOULUFKSRVLFF-SFQUDFHCSA-N -1 0 451.276 4.277 50 10 JICARM N=C1/C(=C/c2ccc(-c3cccc(C(=O)[O-])c3)o2)C(=O)N=C2SC(COc3ccccc3)=NN21 ZINC000030721646 556370569 /nfs/dbraw/zinc/37/05/69/556370569.db2.gz YNLRWGPVOYWQTH-JLFKZYKSSA-N -1 0 472.482 4.343 50 10 JICARM O=c1cc(-c2ccccc2)oc2c1c([O-])c(O)c1c2[C@@H](c2cc3ccccc3[nH]c2=O)CC(=O)O1 ZINC000096115257 569734276 /nfs/dbraw/zinc/73/42/76/569734276.db2.gz XVHRLCZLFGPTGZ-OAHLLOKOSA-N -1 0 467.433 4.154 50 10 biogenic JICARM O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)cc([O-])c1-3)[C@H](c1ccc(F)c(F)c1F)CC(=O)O2 ZINC000096117560 569735739 /nfs/dbraw/zinc/73/57/39/569735739.db2.gz KPRHBYILDOYTLO-NSHDSACASA-N -1 0 470.355 4.435 50 10 JICARM O=C1[N-]C(=O)N(c2ccccc2)C(=O)C1=CNc1ncc(Br)cc1Br ZINC000100464191 569761717 /nfs/dbraw/zinc/76/17/17/569761717.db2.gz GKTJXYVGWKJKHS-DHZHZOJOSA-N -1 0 466.089 4.026 50 10 JICARM CCOc1ccc(/C=C2/C(=O)[N-]C(=S)N(c3cccc(Br)c3)C2=O)cc1Cl ZINC000001209289 194070993 /nfs/dbraw/zinc/07/09/93/194070993.db2.gz FJIVVGRSIGEJJG-ZSOIEALJSA-N -1 0 465.756 4.333 50 10 JICARM CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)c(Br)cc1OC ZINC000001214016 194072075 /nfs/dbraw/zinc/07/20/75/194072075.db2.gz FJTYSUNWKHIWMB-RIYZIHGNSA-N -1 0 479.714 4.176 50 10 JICARM O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc(N2CCCCC2)cc1 ZINC000002970473 194188019 /nfs/dbraw/zinc/18/80/19/194188019.db2.gz YPXWOPOENHNCCF-RGEXLXHISA-N -1 0 454.324 4.106 50 10 JICARM O=C(Nc1ccc(S(=O)(=O)[N-]c2ccccn2)cc1)c1ccc(C(=O)C(=O)c2ccccc2)cc1 ZINC000003947403 194366891 /nfs/dbraw/zinc/36/68/91/194366891.db2.gz VUTFZLVUMNCGOR-UHFFFAOYSA-N -1 0 485.521 4.200 50 10 JICARM COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2/C(=O)[N-]C(=S)N(c3cc(C)cc(C)c3)C2=O)o1 ZINC000009260376 194642312 /nfs/dbraw/zinc/64/23/12/194642312.db2.gz UPPFPDBQHRACPY-UNOMPAQXSA-N -1 0 477.498 4.312 50 10 JICARM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)c(C)c3)C2=O)ccc1OC(C)C ZINC000009311213 194684402 /nfs/dbraw/zinc/68/44/02/194684402.db2.gz ASQXBGSLDJXTNW-MHWRWJLKSA-N -1 0 473.323 4.220 50 10 JICARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4ccc([N+](=O)[O-])cc4)o3)C2=O)cc1Cl ZINC000009424661 194766590 /nfs/dbraw/zinc/76/65/90/194766590.db2.gz HDTZYPVJYFTREJ-WJDWOHSUSA-N -1 0 467.821 4.183 50 10 JICARM CCOc1cc(/C=C2\C(=O)[N-]N(c3ccc(C)c(C)c3)C2=O)ccc1OC(=O)c1cccs1 ZINC000033333128 520629735 /nfs/dbraw/zinc/62/97/35/520629735.db2.gz HXMVAOBETLEZFA-CPNJWEJPSA-N -1 0 462.527 4.444 50 10 JICARM COc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)ccc1OC(C)C ZINC000001185838 521946812 /nfs/dbraw/zinc/94/68/12/521946812.db2.gz XNBIGKJBZYIMOK-YBEGLDIGSA-N -1 0 475.364 4.076 50 10 JICARM Cc1cc(C)nc(SCc2nc3cc([N-]S(=O)(=O)c4cccc5nsnc54)ccc3n2C)n1 ZINC000012323988 524602739 /nfs/dbraw/zinc/60/27/39/524602739.db2.gz AWQOEQVWKIOOHC-UHFFFAOYSA-N -1 0 497.631 4.078 50 10 JICARM O=C1/C(=C/c2cc([N+](=O)[O-])cc(Br)c2[O-])SC(=S)N1c1ccc([N+](=O)[O-])cc1 ZINC000016676219 526938257 /nfs/dbraw/zinc/93/82/57/526938257.db2.gz XPKXLEFIBHBPKU-MLPAPPSSSA-N -1 0 482.293 4.377 50 10 JICARM COc1cc(S(=O)(=O)N2CCCCC2)ccc1N=Cc1c(C)[n-]n(-c2ccc(C)c(C)c2)c1=O ZINC000008384785 554567820 /nfs/dbraw/zinc/56/78/20/554567820.db2.gz OAADZQXMONRPBQ-CJLVFECKSA-N -1 0 482.606 4.205 50 10 JICARM CCOC(=O)c1ccc(-c2ccc(/C=C3\C(=O)[N-]C(=O)N(c4cc(C)cc(C)c4)C3=O)o2)cc1 ZINC000009168171 554952408 /nfs/dbraw/zinc/95/24/08/554952408.db2.gz YWXFHCPJPIGSJN-KGENOOAVSA-N -1 0 458.470 4.407 50 10 JICARM CCOc1ccc(N2C(=O)/C(=C\c3cccn3-c3ccc(Cl)cc3)C(=O)[N-]C2=S)cc1 ZINC000009311457 555088093 /nfs/dbraw/zinc/08/80/93/555088093.db2.gz NDIDJYXJNALHID-ZHZULCJRSA-N -1 0 451.935 4.361 50 10 JICARM O=C1[N-]C(=O)N(c2ccccc2F)C(=O)/C1=C\c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1 ZINC000009348335 555114698 /nfs/dbraw/zinc/11/46/98/555114698.db2.gz NOADOKUCSHZHLO-RAXLEYEMSA-N -1 0 455.785 4.314 50 10 JICARM COc1cc(/C=C2\C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)ccc1OCCOc1c(C)cccc1C ZINC000009428485 555194162 /nfs/dbraw/zinc/19/41/62/555194162.db2.gz UDNWKBQMICEFBU-STZFKDTASA-N -1 0 490.512 4.025 50 10 JICARM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4cccc([N+](=O)[O-])c4)o3)C2=O)cc1Cl ZINC000009456878 555226246 /nfs/dbraw/zinc/22/62/46/555226246.db2.gz PTNCYVROXQDRGT-GZTJUZNOSA-N -1 0 451.822 4.483 50 10 JICARM CCCCOC(=O)c1ccc(-n2c(C)cc(/C=C3/C(=O)[N-]C(=O)N(Cc4ccco4)C3=O)c2C)cc1 ZINC000009680385 555408213 /nfs/dbraw/zinc/40/82/13/555408213.db2.gz KPGXCEPXEDQPRA-HAHDFKILSA-N -1 0 489.528 4.306 50 10 JICARM COc1ccc(N2C(=O)/C(=C\c3ccc(-c4cc([N+](=O)[O-])ccc4C)o3)C(=O)[N-]C2=S)cc1 ZINC000013552623 555492753 /nfs/dbraw/zinc/49/27/53/555492753.db2.gz KXCUHYAVWNZYHS-UNOMPAQXSA-N -1 0 463.471 4.003 50 10 JICARM COc1cc(/C=C2/C(=O)[N-]N(c3cccc(Br)c3)C2=O)ccc1OCc1ccccc1 ZINC000013809918 555624790 /nfs/dbraw/zinc/62/47/90/555624790.db2.gz WVJQPVCFDAFVQB-NDENLUEZSA-N -1 0 479.330 4.498 50 10 JICARM CCOc1cc(C=C2SC(Nc3cccc(C(=O)[O-])c3)=NC2=O)cc(Br)c1O ZINC000020109880 555645971 /nfs/dbraw/zinc/64/59/71/555645971.db2.gz DVBJKCXFFZRDFZ-OVCLIPMQSA-N -1 0 463.309 4.334 50 10 JICARM O=C1CC(N2C(=O)C(=CC=Cc3ccccc3)SC2=S)=C([O-])N1c1ccc(Cl)cc1 ZINC000011859653 555839240 /nfs/dbraw/zinc/83/92/40/555839240.db2.gz RTDWXGYNXSCJAC-UAYXSDCWSA-N -1 0 454.960 4.430 50 10 JICARM CCCOc1c(Br)cc(/C=C2/C(=O)[N-]C(=O)N(c3ccccc3F)C2=O)cc1OC ZINC000015822878 556011389 /nfs/dbraw/zinc/01/13/89/556011389.db2.gz YKHURMGWQNLHDZ-LCYFTJDESA-N -1 0 477.286 4.052 50 10 JICARM COc1ccc(C=C2C(=O)[N-]C(=O)N(c3cccc(C)c3)C2=O)cc1COc1ccc(NC(C)=O)cc1 ZINC000017112466 556217656 /nfs/dbraw/zinc/21/76/56/556217656.db2.gz VHUTXUQEMHOWDO-BUVRLJJBSA-N -1 0 499.523 4.412 50 10 JICARM O=C([O-])c1cc(NC(=O)CCCCCN2C(=O)/C(=C\c3ccccc3)SC2=S)ccc1O ZINC000026779765 556261781 /nfs/dbraw/zinc/26/17/81/556261781.db2.gz QGWXHZIKIJQRHN-CPNJWEJPSA-N -1 0 470.572 4.491 50 10 JICARM COc1ccc(-c2c(=O)c3ccc([O-])c(CN4CCOCC4)c3oc2C(F)(F)F)cc1OC ZINC000019791706 556370574 /nfs/dbraw/zinc/37/05/74/556370574.db2.gz XCTNASMWSIZMHI-UHFFFAOYSA-N -1 0 465.424 4.034 50 10 biogenic JICARM COc1cc(Br)cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)c1O ZINC000032916744 556540887 /nfs/dbraw/zinc/54/08/87/556540887.db2.gz XYVDICYPTOKBNJ-QPEQYQDCSA-N -1 0 451.660 4.323 50 10 JICARM Cc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccc([N+](=O)[O-])cc3[O-])C2=O)cc1 ZINC000008714021 569596226 /nfs/dbraw/zinc/59/62/26/569596226.db2.gz BQXCPZDDFZEMNW-WQRHYEAKSA-N -1 0 457.533 4.229 50 10 JICARM COc1cc(-c2c3oc4c(ccc(O)c4[O-])c3nc3c2c(=O)[nH]n3C(C)C)cc2c1OCCO2 ZINC000085875225 569715709 /nfs/dbraw/zinc/71/57/09/569715709.db2.gz IWJRTEBWLHTTRQ-UHFFFAOYSA-N -1 0 463.446 4.063 50 10 biogenic JICARM COc1ccc2cc([C@@H]3CC(=O)Oc4c(O)c([O-])c5c(=O)cc(-c6ccccc6)oc5c43)c(=O)[nH]c2c1 ZINC000096114627 569733688 /nfs/dbraw/zinc/73/36/88/569733688.db2.gz BHIOGNOLCAUWOR-INIZCTEOSA-N -1 0 497.459 4.162 50 10 biogenic JICARM O=c1cc(-c2ccccc2)oc2c1c([O-])c(O)c1c2[C@H](c2cccc3nccnc32)CC(=O)O1 ZINC000096115798 569734672 /nfs/dbraw/zinc/73/46/72/569734672.db2.gz VKLLOFFWHHBLGD-HNNXBMFYSA-N -1 0 452.422 4.255 50 10 biogenic JICARM O=c1cc(-c2ccc(O)c(O)c2)oc2c1c([O-])cc1c2[C@@H](c2coc3ccccc3c2=O)CC(=O)O1 ZINC000096116100 569735007 /nfs/dbraw/zinc/73/50/07/569735007.db2.gz RTYGDKSOTNTLHR-CQSZACIVSA-N -1 0 484.416 4.124 50 10 biogenic JICARM COC(=O)C[C@@H](c1ccc2c(c1)OCO2)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096221093 569738669 /nfs/dbraw/zinc/73/86/69/569738669.db2.gz FDKMJGFXLYHKAK-HNNXBMFYSA-N -1 0 476.437 4.001 50 10 biogenic JICARM COC(=O)C[C@H](c1cc2ccccc2[nH]c1=O)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096221342 569738904 /nfs/dbraw/zinc/73/89/04/569738904.db2.gz GUMQZJZTGPZDLK-MRXNPFEDSA-N -1 0 499.475 4.113 50 10 biogenic JICARM COC(=O)Cc1[n-]n(-c2ccc(OC)cc2)c(=O)c1C(C)=Nc1ccccc1OC(F)(F)F ZINC000100423688 569760036 /nfs/dbraw/zinc/76/00/36/569760036.db2.gz XUEXUCMYBJIFBJ-MOSHPQCFSA-N -1 0 463.412 4.246 50 10 JICARM COc1ccc(-c2[nH]nc3c2[C@](O)(C(=O)[O-])[C@@H](c2ccccc2)[C@H](c2ccccc2O)N3)cc1 ZINC000106938069 569855925 /nfs/dbraw/zinc/85/59/25/569855925.db2.gz IEXKLZWNWDLXHF-CHZKFRDHSA-N -1 0 457.486 4.014 50 10 JICARM COc1ccc2c3ccc(O[C@@H](C)C(=O)NC[C@H]4CC[C@H](C(=O)[O-])CC4)c(C)c3oc(=O)c2c1 ZINC000238937232 570048164 /nfs/dbraw/zinc/04/81/64/570048164.db2.gz UNQWRJQUEITUOQ-ULQDDVLXSA-N -1 0 467.518 4.038 50 10 JICARM Cc1cc(N2C(=O)[N-]C(=O)C(=Cc3ccc(N4CCCCC4)o3)C2=O)ccc1Br ZINC000001092427 194022315 /nfs/dbraw/zinc/02/23/15/194022315.db2.gz WJOYPQXPUVTLNR-FOWTUZBSSA-N -1 0 458.312 4.212 50 10 JICARM COc1ccc(OCCn2cc(/C=C3/C(=O)[N-]C(=O)N(c4ccccc4)C3=O)c3ccccc32)cc1 ZINC000001093737 194022751 /nfs/dbraw/zinc/02/27/51/194022751.db2.gz XYTXZBLYSBEIIN-ULJHMMPZSA-N -1 0 481.508 4.395 50 10 JICARM COc1cc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)ccc1OCc1ccc(F)cc1Cl ZINC000001156544 194052858 /nfs/dbraw/zinc/05/28/58/194052858.db2.gz MZLQPBGPFPEWMA-REZTVBANSA-N -1 0 467.927 4.353 50 10 JICARM O=C(Cn1cc(/C=C2/C(=O)[N-]C(=O)N(c3cccc(F)c3)C2=O)c2ccccc21)Nc1ccccc1 ZINC000001211159 194071523 /nfs/dbraw/zinc/07/15/23/194071523.db2.gz MSXGZUDTGUYCSB-XKZIYDEJSA-N -1 0 482.471 4.086 50 10 JICARM COc1cc(C=C2SC(NCC(=O)[O-])=NC2=O)ccc1OCc1ccc(Cl)cc1Cl ZINC000009704902 194902266 /nfs/dbraw/zinc/90/22/66/194902266.db2.gz PJOYBTRCJVQBHC-IDUWFGFVSA-N -1 0 467.330 4.226 50 10 JICARM CCOC(=O)COc1c(Cl)cc(C=C2C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)cc1OC ZINC000033333056 520798116 /nfs/dbraw/zinc/79/81/16/520798116.db2.gz ZXOKIELTXREPQR-OVCLIPMQSA-N -1 0 492.912 4.101 50 10 JICARM CCCCn1c(C)c(C(=O)OCC)c2c1cc(Br)c([O-])c2CN1CCOCC1 ZINC000012411003 521359814 /nfs/dbraw/zinc/35/98/14/521359814.db2.gz OLFCWGZDAIZPQJ-UHFFFAOYSA-N -1 0 453.377 4.227 50 10 JICARM CCN1CCN(Cc2c([O-])ccc3c(=O)c(Oc4ccc(OC)cc4)c(C(F)(F)F)oc32)CC1 ZINC000020394331 521686879 /nfs/dbraw/zinc/68/68/79/521686879.db2.gz NPXIFJCVJMVUEL-UHFFFAOYSA-N -1 0 478.467 4.456 50 10 JICARM COc1cc(/C=C2/SC(=S)N(c3cccc(C(=O)[O-])c3)C2=O)cc(Br)c1O ZINC000006162628 521957598 /nfs/dbraw/zinc/95/75/98/521957598.db2.gz OCPNCADVBGOVDN-VGOFMYFVSA-N -1 0 466.334 4.267 50 10 JICARM CCc1cc2c(=O)c(-c3nc(C)cs3)coc2c([C@@H](c2ccncc2)N2CCOCC2)c1[O-] ZINC000020412181 523843333 /nfs/dbraw/zinc/84/33/33/523843333.db2.gz AQOONFDHUYIGRK-OAQYLSRUSA-N -1 0 463.559 4.310 50 10 JICARM COc1ccc(N2CCN([C@H](c3ccco3)c3sc4nc(-c5ccco5)nn4c3[O-])CC2)cc1 ZINC000022852634 524433504 /nfs/dbraw/zinc/43/35/04/524433504.db2.gz PBWZCDHUUDBBKY-HXUWFJFHSA-N -1 0 477.546 4.270 50 10 JICARM COc1ccccc1OCCOc1c(Cl)cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc1OC ZINC000027528344 524677785 /nfs/dbraw/zinc/67/77/85/524677785.db2.gz CCAAUFMIRGHUDN-RGEXLXHISA-N -1 0 494.931 4.276 50 10 JICARM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(CC(=O)Nc4ccc(F)cc4)c4ccccc34)C2=O)cc1 ZINC000009259899 524926968 /nfs/dbraw/zinc/92/69/68/524926968.db2.gz ONHBNMFLXLULND-OEAKJJBVSA-N -1 0 496.498 4.394 50 10 JICARM [O-]c1c(I)cc(I)cc1CN1CCc2ccccc2C1 ZINC000016662818 526331135 /nfs/dbraw/zinc/33/11/35/526331135.db2.gz UAAXHBRCMFIALM-UHFFFAOYSA-N -1 0 491.110 4.160 50 10 JICARM O=C([O-])c1ccc(NC(=O)CCCCCN2C(=O)/C(=C\c3ccccc3)SC2=S)cc1O ZINC000026779763 526375649 /nfs/dbraw/zinc/37/56/49/526375649.db2.gz DNCAYABZEZBJTH-CPNJWEJPSA-N -1 0 470.572 4.491 50 10 JICARM NC(=O)Cn1cc(C=C2C(=O)[N-]C(=S)N(c3cc(Cl)cc(Cl)c3)C2=O)c2ccccc21 ZINC000033316930 526913986 /nfs/dbraw/zinc/91/39/86/526913986.db2.gz GXWHMXLEKUHNQM-FZSIALSZSA-N -1 0 473.341 4.105 50 10 JICARM O=C(Oc1cccc(/C=C2\C(=O)[N-]N(c3cccc(Br)c3)C2=O)c1)c1cccs1 ZINC000000666899 553742853 /nfs/dbraw/zinc/74/28/53/553742853.db2.gz PEUYAYRUHCXDPX-GZTJUZNOSA-N -1 0 469.316 4.191 50 10 JICARM Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)c(C)n1-c1ccc(O)cc1 ZINC000000980467 553890779 /nfs/dbraw/zinc/89/07/79/553890779.db2.gz XXCFFPPWZWLEIH-UDWIEESQSA-N -1 0 496.386 4.394 50 10 JICARM CCOc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)cc(Cl)c1O ZINC000001180315 553928437 /nfs/dbraw/zinc/92/84/37/553928437.db2.gz AZRGLCMEMHGHNG-QPEQYQDCSA-N -1 0 481.755 4.038 50 10 JICARM COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)ccc1OCc1cccc(C)c1 ZINC000001185352 553930311 /nfs/dbraw/zinc/93/03/11/553930311.db2.gz KMXOHLZGTUYVLE-MTJSOVHGSA-N -1 0 487.468 4.157 50 10 JICARM Cc1nc(N)sc1-c1csc(Nc2ccc(S(=O)(=O)[N-]c3nc(C)cc(C)n3)cc2)n1 ZINC000001895800 554001107 /nfs/dbraw/zinc/00/11/07/554001107.db2.gz ZRDJWNISISVUHP-UHFFFAOYSA-N -1 0 473.609 4.108 50 10 JICARM Cc1oc2c(ccc([O-])c2C[N@@H+]2CCC[C@H]2C(=O)[O-])c(=O)c1Oc1ccccc1Br ZINC000002116325 554053378 /nfs/dbraw/zinc/05/33/78/554053378.db2.gz LEMOIJJBFSLQAV-INIZCTEOSA-N -1 0 474.307 4.411 50 10 JICARM O=C1/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)SC(=S)N1CCS(=O)(=O)[O-] ZINC000002277825 554129772 /nfs/dbraw/zinc/12/97/72/554129772.db2.gz NNDRZYGHDYCLBD-RIYZIHGNSA-N -1 0 464.373 4.342 50 10 JICARM COc1ccc(S(=O)(=O)c2cc(NS(=O)(=O)c3ccccc3)cc(C(C)C)c2[O-])cc1 ZINC000002503800 554230065 /nfs/dbraw/zinc/23/00/65/554230065.db2.gz YBPDPQPGARXUPN-UHFFFAOYSA-N -1 0 461.561 4.158 50 10 JICARM COc1ccc(C=C2SC(=S)N(C3=C([O-])N(c4cccc(C(F)(F)F)c4)C(=O)C3)C2=O)cc1 ZINC000002695028 554292106 /nfs/dbraw/zinc/29/21/06/554292106.db2.gz MVVPLIMUDGBURG-KGTJKXQDSA-N -1 0 492.500 4.247 50 10 JICARM Cc1c(/C=C2/C(=O)N(c3ccc(F)cc3)C(=O)N=C2[O-])c(=O)oc2c1cc1c3c2CCCN3CCC1 ZINC000008997169 554858530 /nfs/dbraw/zinc/85/85/30/554858530.db2.gz JXUNABJPIRAIRO-FYJGNVAPSA-N -1 0 487.487 4.446 50 10 biogenic JICARM COc1ccc(OC)c(N2C(=O)[N-]C(=O)C(=Cc3cc(C)n(-c4ccc(Cl)cc4)c3C)C2=O)c1 ZINC000009111346 554898735 /nfs/dbraw/zinc/89/87/35/554898735.db2.gz OTRUBEQSOITLKZ-NDENLUEZSA-N -1 0 479.920 4.431 50 10 JICARM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(C)c3)C2=O)ccc1OC(=O)c1ccc(F)cc1 ZINC000009296622 555073514 /nfs/dbraw/zinc/07/35/14/555073514.db2.gz OTFRQSQQMOVVTL-DEDYPNTBSA-N -1 0 474.444 4.028 50 10 JICARM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4ccc(Cl)cc4[N+](=O)[O-])o3)C2=O)cc1 ZINC000009311385 555087785 /nfs/dbraw/zinc/08/77/85/555087785.db2.gz TURFRORNPRCYNB-BOPFTXTBSA-N -1 0 451.822 4.483 50 10 JICARM O=C1[N-]C(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1 ZINC000009311795 555088326 /nfs/dbraw/zinc/08/83/26/555088326.db2.gz KQNVRYPVBKRLNG-WOJGMQOQSA-N -1 0 480.889 4.267 50 10 JICARM CC(=C\c1ccccc1)/C=C1\SC(=S)N(CCC(=O)Nc2cc([N+](=O)[O-])ccc2[O-])C1=O ZINC000009444157 555216926 /nfs/dbraw/zinc/21/69/26/555216926.db2.gz LFLXHUWSWPVDAJ-JKLBGJETSA-N -1 0 469.544 4.477 50 10 JICARM Cc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)c(C)n1-c1cccnc1 ZINC000013810378 555625519 /nfs/dbraw/zinc/62/55/19/555625519.db2.gz FOUHSMMAMWAHSV-YBFXNURJSA-N -1 0 465.307 4.122 50 10 JICARM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Cl)c3Cl)C2=O)c(Br)cc1O ZINC000013940113 555650254 /nfs/dbraw/zinc/65/02/54/555650254.db2.gz OCUBOVMZGWCREP-WEVVVXLNSA-N -1 0 486.105 4.137 50 10 JICARM CCOc1c(Br)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC ZINC000014011208 555670369 /nfs/dbraw/zinc/67/03/69/555670369.db2.gz NSELQONLSUBVRC-RIYZIHGNSA-N -1 0 479.714 4.176 50 10 JICARM CCOc1c(Br)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3Cl)C2=O)cc1OC ZINC000015798939 556007060 /nfs/dbraw/zinc/00/70/60/556007060.db2.gz PAXALVRUZAXYST-XYOKQWHBSA-N -1 0 479.714 4.176 50 10 JICARM COC(=O)c1ccc(-c2ccc(/C=C3\C(=O)[N-]C(=O)N(c4cccc(Br)c4)C3=O)o2)cc1 ZINC000015799891 556008419 /nfs/dbraw/zinc/00/84/19/556008419.db2.gz LMYNHFMSMIRVAC-LDADJPATSA-N -1 0 495.285 4.162 50 10 JICARM CSCC[C@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)SC1=S ZINC000013073894 556274261 /nfs/dbraw/zinc/27/42/61/556274261.db2.gz NCDVOGLTGBEOTH-DWKHYPNZSA-N -1 0 464.546 4.262 50 10 JICARM CCC[C@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(-c3ccc(OC)cc3[N+](=O)[O-])o2)SC1=S ZINC000013073913 556274298 /nfs/dbraw/zinc/27/42/98/556274298.db2.gz VMOKQYDFUYHEPJ-NGWPFTMJSA-N -1 0 462.505 4.318 50 10 JICARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccc(OC(=O)c4cccs4)c3)C2=O)cc1Cl ZINC000008829809 562955092 /nfs/dbraw/zinc/95/50/92/562955092.db2.gz WWKKYASSFFYYAI-WJDWOHSUSA-N -1 0 482.901 4.296 50 10 JICARM COc1cc(-c2c3oc4c(ccc(O)c4[O-])c3nc3c2c(=O)[nH]n3C(C)C)cc(OC)c1OC ZINC000085875789 569715850 /nfs/dbraw/zinc/71/58/50/569715850.db2.gz ANMHGPLOGQWBGI-UHFFFAOYSA-N -1 0 465.462 4.309 50 10 biogenic JICARM COc1cc([C@@H]2CC(=O)Oc3c(O)c(=O)c4c([O-])cc(-c5ccccc5)oc-4c32)cc2c1OCO2 ZINC000096114038 569733111 /nfs/dbraw/zinc/73/31/11/569733111.db2.gz CIFXJZXSCLYNOF-AWEZNQCLSA-N -1 0 474.421 4.050 50 10 biogenic JICARM O=C1C[C@@H](c2cccc(Cl)c2)c2c(cc([O-])c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000096221266 569738830 /nfs/dbraw/zinc/73/88/30/569738830.db2.gz KKHJMRXRVFLFOY-ZDUSSCGKSA-N -1 0 466.829 4.377 50 10 biogenic JICARM O=C1C[C@H](c2cc(F)c(F)c(F)c2)c2c(cc([O-])c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000096221816 569739299 /nfs/dbraw/zinc/73/92/99/569739299.db2.gz IPIUIUDSXCLDIN-SNVBAGLBSA-N -1 0 486.354 4.141 50 10 biogenic JICARM O=C(Cn1cc(/C=C2/C(=O)[N-]C(=S)N(c3cccc(F)c3)C2=O)c2ccccc21)Nc1ccccc1 ZINC000001163460 194056253 /nfs/dbraw/zinc/05/62/53/194056253.db2.gz AVWGKFNQODJPGB-XKZIYDEJSA-N -1 0 498.539 4.250 50 10 JICARM O=C1[N-]C(=S)N(c2cccc(Cl)c2Cl)C(=O)/C1=C/c1ccc(I)o1 ZINC000001212191 194071435 /nfs/dbraw/zinc/07/14/35/194071435.db2.gz IBVPZHOIUAVYOA-SOFGYWHQSA-N -1 0 493.109 4.022 50 10 JICARM COc1ccc(C=C2C(=O)[N-]C(=O)N(c3cccc(F)c3)C2=O)cc1CN1C(=O)c2ccccc2C1=O ZINC000001253874 194080341 /nfs/dbraw/zinc/08/03/41/194080341.db2.gz GWQJAUQKXHYYOU-MTJSOVHGSA-N -1 0 499.454 4.137 50 10 JICARM COC(=O)c1ccc(-c2ccc(C=C3C(=O)[N-]C(=O)N(c4ccc(Cl)cc4)C3=O)o2)cc1 ZINC000001288597 194081580 /nfs/dbraw/zinc/08/15/80/194081580.db2.gz NBBZVBFGQJAQKQ-PDGQHHTCSA-N -1 0 450.834 4.257 50 10 JICARM COc1cccc(Oc2c(=O)c3ccc([O-])c(CN4CCOCC4)c3oc2C(F)(F)F)c1 ZINC000001283251 194081593 /nfs/dbraw/zinc/08/15/93/194081593.db2.gz YYZNFPZXMJMJIK-UHFFFAOYSA-N -1 0 451.397 4.151 50 10 JICARM O=C([O-])[C@@H]1Cc2c3ccccc3[nH]c2[C@H](c2cc(Br)cc(Br)c2[O-])[NH2+]1 ZINC000001831409 194148256 /nfs/dbraw/zinc/14/82/56/194148256.db2.gz IMRBQGSREDBCOA-HOCLYGCPSA-N -1 0 466.129 4.087 50 10 biogenic JICARM O=C([O-])[C@H]1Cc2c3ccccc3[nH]c2[C@H](c2cc(Br)cc(Br)c2[O-])[NH2+]1 ZINC000001831408 194148273 /nfs/dbraw/zinc/14/82/73/194148273.db2.gz IMRBQGSREDBCOA-ZBFHGGJFSA-N -1 0 466.129 4.087 50 10 biogenic JICARM O=C([O-])CCN1C(=O)/C(=C\c2cccc(OCC(=O)Nc3ccc(Cl)cc3)c2)SC1=S ZINC000003337127 194288572 /nfs/dbraw/zinc/28/85/72/194288572.db2.gz BAYIKGKTRILIHC-GZTJUZNOSA-N -1 0 476.963 4.033 50 10 JICARM Cc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C)c(Cl)c3)C2=O)c(C)n1-c1ccc2c(c1)OCO2 ZINC000006184728 194418981 /nfs/dbraw/zinc/41/89/81/194418981.db2.gz ZBCOUWIVKLSHDW-OCKHKDLRSA-N -1 0 477.904 4.451 50 10 JICARM CCOC(=O)Cn1cc(C=C2C(=O)[N-]C(=S)N(c3cccc(F)c3)C2=O)c2ccccc21 ZINC000001163555 520919065 /nfs/dbraw/zinc/91/90/65/520919065.db2.gz WISORWRNAFBANY-VCHYOVAHSA-N -1 0 451.479 4.015 50 10 JICARM COc1cc(/C=C2\SC(=S)N(CC(=O)[O-])C2=O)ccc1OCc1ccc(Br)cc1 ZINC000012419354 521974268 /nfs/dbraw/zinc/97/42/68/521974268.db2.gz OAZRLERDZQUEPX-MFOYZWKCSA-N -1 0 494.388 4.323 50 10 JICARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(C)n(-c4ccc([N+](=O)[O-])cc4OC)c3C)C2=O)cc1 ZINC000006179580 523962659 /nfs/dbraw/zinc/96/26/59/523962659.db2.gz FVFURKJOHOFILN-BKUYFWCQSA-N -1 0 488.500 4.240 50 10 JICARM COc1ccc(S(=O)(=O)Nc2cc(C)c([O-])c(S(=O)(=O)c3ccc(Cl)cc3)c2C)cc1 ZINC000002601177 525078294 /nfs/dbraw/zinc/07/82/94/525078294.db2.gz YPWFPYXWAXPZTM-UHFFFAOYSA-N -1 0 481.979 4.305 50 10 JICARM Cc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Br)c3)C2=O)c(C)n1-c1ccc(O)cc1 ZINC000001186289 526090588 /nfs/dbraw/zinc/09/05/88/526090588.db2.gz HPQZIOKYORVXEC-RGVLZGJSSA-N -1 0 480.318 4.229 50 10 JICARM Cc1cc(Br)ccc1N1C(=O)/C(=C\c2ccc(N3CCCCC3)o2)C(=O)[N-]C1=S ZINC000006791254 526166277 /nfs/dbraw/zinc/16/62/77/526166277.db2.gz ZCDALFUIUIVSDG-VBKFSLOCSA-N -1 0 474.380 4.172 50 10 JICARM O=C(NC[C@H]1CCCO1)c1c([N-]S(=O)(=O)c2ccc3ccccc3c2)sc2c1CCCC2 ZINC000006147287 526600315 /nfs/dbraw/zinc/60/03/15/526600315.db2.gz LWCNGMBMEMNZCR-GOSISDBHSA-N -1 0 470.616 4.490 50 10 JICARM O=C1[N-]C(=O)N(c2ccc(O)cc2)C(=O)C1=Cc1cccc(OCc2ccc([N+](=O)[O-])cc2)c1 ZINC000001150892 527047057 /nfs/dbraw/zinc/04/70/57/527047057.db2.gz YMAJFCYWRMIQIX-BKUYFWCQSA-N -1 0 459.414 4.386 50 10 JICARM COc1ccc(N2C(=O)/C(=C\c3ccc(OC(C)C)c(Br)c3)C(=O)[N-]C2=S)cc1 ZINC000000661037 553739504 /nfs/dbraw/zinc/73/95/04/553739504.db2.gz RFOAKWNFEPVIMH-YBEGLDIGSA-N -1 0 475.364 4.076 50 10 JICARM CCOC(=O)c1ccc(-c2ccc(C=C3C(=O)[N-]C(=O)N(c4ccc5c(c4)OCO5)C3=O)o2)cc1 ZINC000001174052 553924310 /nfs/dbraw/zinc/92/43/10/553924310.db2.gz GIOMCBIWAUOTJF-LDADJPATSA-N -1 0 474.425 4.359 50 10 JICARM O=C([O-])CN1C(=O)/C(=C\c2ccc(OC(=O)c3ccc(Cl)cc3Cl)cc2)SC1=S ZINC000002029811 554009432 /nfs/dbraw/zinc/00/94/32/554009432.db2.gz AVWKYNUWDLCVSO-VIZOYTHASA-N -1 0 468.339 4.498 50 10 JICARM O=C1[N-]C(=O)N(c2ccc(F)cc2)C(=O)/C1=C\c1cccn1CCOc1cccc(C(F)(F)F)c1 ZINC000002239100 554109109 /nfs/dbraw/zinc/10/91/09/554109109.db2.gz HLNILMYJVNOYMP-ZHZULCJRSA-N -1 0 487.409 4.391 50 10 JICARM Cc1cc([O-])c(S(=O)(=O)c2ccc(Cl)cc2)c(C)c1NS(=O)(=O)c1ccccc1 ZINC000002503816 554230284 /nfs/dbraw/zinc/23/02/84/554230284.db2.gz LSKULDSSPRZQCT-UHFFFAOYSA-N -1 0 451.953 4.296 50 10 JICARM COC(=O)c1c2c(sc1NC=C1C(=O)[N-]C(=S)N(c3ccc(C)c(Cl)c3)C1=O)CCCC2 ZINC000008496930 554600853 /nfs/dbraw/zinc/60/08/53/554600853.db2.gz DPUDRYQLBGTUEY-GXDHUFHOSA-N -1 0 490.006 4.119 50 10 JICARM CC[C@H](C)c1ccc(OCCOc2c(Cl)cc(C=C3C(=O)[N-]C(=O)NC3=O)cc2OC)cc1 ZINC000008843086 554740314 /nfs/dbraw/zinc/74/03/14/554740314.db2.gz YPAGYKMNJJSZKV-AWEZNQCLSA-N -1 0 472.925 4.069 50 10 JICARM COc1ccccc1N1C(=O)/C(=C/c2ccc3c(c2)CCCN3Cc2ccccc2)C(=O)[N-]C1=S ZINC000009111547 554899066 /nfs/dbraw/zinc/89/90/66/554899066.db2.gz ATZMJKPCWSNEFS-OQKWZONESA-N -1 0 483.593 4.479 50 10 JICARM CCCCCCN1C(=O)[N-]C(=O)C(=Cc2ccc(OC)c(CN3C(=O)c4ccccc4C3=O)c2)C1=O ZINC000009348799 555115257 /nfs/dbraw/zinc/11/52/57/555115257.db2.gz DBICKLZRRDBMRH-QNGOZBTKSA-N -1 0 489.528 4.374 50 10 JICARM CCOc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)ccc1OCCOc1cccc(C)c1 ZINC000009354865 555119373 /nfs/dbraw/zinc/11/93/73/555119373.db2.gz UCXSGPAYORYJBD-HAVVHWLPSA-N -1 0 458.514 4.313 50 10 JICARM CCOc1cc(/C=C2/SC(NC(C)=O)=NC2=O)cc(Cl)c1OCc1ccc(C(=O)[O-])cc1 ZINC000009763642 555489176 /nfs/dbraw/zinc/48/91/76/555489176.db2.gz IXLYBSFSSBSGQB-VCHYOVAHSA-N -1 0 474.922 4.122 50 10 JICARM O=C1[N-]C(=O)N(c2ccccc2)C(=O)C1=Cc1cn(Cc2ccc([N+](=O)[O-])cc2)c2ccccc12 ZINC000013810414 555625437 /nfs/dbraw/zinc/62/54/37/555625437.db2.gz GZZQXJVGZLOGPK-HYARGMPZSA-N -1 0 466.453 4.469 50 10 JICARM COc1cc(/C=C2/C(=O)[N-]N(c3ccc(C)c(C)c3)C2=O)c(Br)c(Br)c1O ZINC000015659873 555923074 /nfs/dbraw/zinc/92/30/74/555923074.db2.gz ARNZNERPQYSFSL-QPEQYQDCSA-N -1 0 496.155 4.004 50 10 JICARM O=C1[N-]C(=O)N(c2ccc3c(c2)OCO3)C(=O)C1=Cc1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1 ZINC000015799395 556007731 /nfs/dbraw/zinc/00/77/31/556007731.db2.gz IBAHNZAYNHCCMN-OQLLNIDSSA-N -1 0 481.804 4.108 50 10 JICARM CCOC(=O)Cn1cc(C=C2C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)c2ccccc21 ZINC000015799640 556007806 /nfs/dbraw/zinc/00/78/06/556007806.db2.gz ZNDICSKLQOIRBI-LFIBNONCSA-N -1 0 451.479 4.015 50 10 JICARM Cc1ccc(/C=C2/SC(=S)N(CCCC(=O)Nc3ccc([N+](=O)[O-])cc3[O-])C2=O)cc1 ZINC000015856214 556024190 /nfs/dbraw/zinc/02/41/90/556024190.db2.gz BQXCPZDDFZEMNW-WOJGMQOQSA-N -1 0 457.533 4.229 50 10 JICARM COc1ccc(C=C2C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)cc1COc1ccc(NC(C)=O)cc1 ZINC000017042600 556209137 /nfs/dbraw/zinc/20/91/37/556209137.db2.gz OBHUPPRMYBJYSQ-LPYMAVHISA-N -1 0 489.484 4.328 50 10 JICARM O=C(NC[C@@H]1CCCO1)c1c2c(sc1[N-]S(=O)(=O)c1ccc3ccccc3c1)CCC2 ZINC000028249621 556327040 /nfs/dbraw/zinc/32/70/40/556327040.db2.gz NXCLDRFKVPCSCJ-KRWDZBQOSA-N -1 0 456.589 4.100 50 10 JICARM CC(C)c1ccccc1NC(=O)COc1ccc(/C=C2\SC(=S)N(CC(=O)[O-])C2=O)cc1 ZINC000033695188 569630884 /nfs/dbraw/zinc/63/08/84/569630884.db2.gz OYAIMBIPOXVVHS-ODLFYWEKSA-N -1 0 470.572 4.113 50 10 JICARM COc1cc(C=C2C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)ccc1OCCOc1cc(C)cc(C)c1 ZINC000034718203 569652204 /nfs/dbraw/zinc/65/22/04/569652204.db2.gz XZVAVCSNKUWTLW-HYARGMPZSA-N -1 0 490.512 4.229 50 10 JICARM O=C1CC(N2C(=O)C(=Cc3ccc(F)cc3)SC2=S)=C([O-])N1c1cccc(C(F)(F)F)c1 ZINC000090444884 569720762 /nfs/dbraw/zinc/72/07/62/569720762.db2.gz IBIPBNNCCNTNRT-HXIRNQQJSA-N -1 0 480.464 4.378 50 10 JICARM COc1cc(OC)c([C@H]2CC(=O)Oc3c(O)c(=O)c4c([O-])cc(-c5ccccc5)oc-4c32)cc1OC ZINC000096114072 569733306 /nfs/dbraw/zinc/73/33/06/569733306.db2.gz MXVPSBOLPVXYDJ-OAHLLOKOSA-N -1 0 490.464 4.338 50 10 biogenic JICARM O=C1C[C@H](C2=Cc3ccccc3OC2)c2c(cc([O-])c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000096222010 569739334 /nfs/dbraw/zinc/73/93/34/569739334.db2.gz MAPLYPSJEZDKJZ-OAHLLOKOSA-N -1 0 486.432 4.151 50 10 biogenic JICARM O=C1C[C@@H](c2cccc3cccnc32)c2c(cc([O-])c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000096222399 569739490 /nfs/dbraw/zinc/73/94/90/569739490.db2.gz JNKRJMKMUDGWGM-HNNXBMFYSA-N -1 0 483.432 4.272 50 10 biogenic JICARM COc1cc(C=C2SC(NCC(=O)[O-])=NC2=O)ccc1OCc1ccc(Cl)cc1Cl ZINC000097998303 569749113 /nfs/dbraw/zinc/74/91/13/569749113.db2.gz PJOYBTRCJVQBHC-REZTVBANSA-N -1 0 467.330 4.226 50 10 JICARM O=C([O-])CCN1C(=O)/C(=C/c2cccc(OCC(=O)Nc3ccc(Cl)cc3)c2)SC1=S ZINC000003337129 194288567 /nfs/dbraw/zinc/28/85/67/194288567.db2.gz BAYIKGKTRILIHC-BOPFTXTBSA-N -1 0 476.963 4.033 50 10 JICARM CCc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccc([N+](=O)[O-])cc3[O-])C2=O)cc1 ZINC000003865181 194365229 /nfs/dbraw/zinc/36/52/29/194365229.db2.gz TXLGTVIFUUVLOC-UNOMPAQXSA-N -1 0 471.560 4.483 50 10 JICARM COc1cc(/C=C2\C(=O)[N-]C(=O)N(C3CCCCC3)C2=O)ccc1OCc1cccc(F)c1 ZINC000012868155 195162390 /nfs/dbraw/zinc/16/23/90/195162390.db2.gz KMKWZEPDDHUNQT-DEDYPNTBSA-N -1 0 452.482 4.208 50 10 JICARM CCCCCN1C(=O)/C(=C2\SC(=S)N(CCCC(=O)[O-])C2=O)c2cc(Br)ccc21 ZINC000016731538 520177487 /nfs/dbraw/zinc/17/74/87/520177487.db2.gz IMBJNQHZDZZQMN-MSUUIHNZSA-N -1 0 497.436 4.422 50 10 JICARM CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(Sc4nc5ccccc5[nH]4)o3)C2=O)cc1 ZINC000004471850 521037713 /nfs/dbraw/zinc/03/77/13/521037713.db2.gz MOWOCIXJXZTYOE-LGMDPLHJSA-N -1 0 474.498 4.372 50 10 JICARM CCOC(=O)c1cccc(-n2c(C)cc(/C=C3/C(=O)[N-]C(=S)N(c4ccc(F)cc4)C3=O)c2C)c1 ZINC000012349969 521533714 /nfs/dbraw/zinc/53/37/14/521533714.db2.gz LASHJLAEPGERTO-HMAPJEAMSA-N -1 0 491.544 4.241 50 10 JICARM COc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc1COc1ccc(NC(C)=O)cc1 ZINC000013777590 523407930 /nfs/dbraw/zinc/40/79/30/523407930.db2.gz GKSUNQVMQWMHBH-IWIPYMOSSA-N -1 0 499.523 4.207 50 10 JICARM COc1cccc(OCCOc2c(Cl)cc(/C=C3\C(=O)[N-]N(c4ccccc4)C3=O)cc2OC)c1 ZINC000027531827 526234609 /nfs/dbraw/zinc/23/46/09/526234609.db2.gz ZLCREGOGIPHKBX-FYJGNVAPSA-N -1 0 494.931 4.276 50 10 JICARM COc1cccc(Oc2c(=O)c3ccc([O-])c(CN4CCN(C)CC4)c3oc2C(F)(F)F)c1 ZINC000020391476 526240529 /nfs/dbraw/zinc/24/05/29/526240529.db2.gz JTHWRZQJFRREFK-UHFFFAOYSA-N -1 0 464.440 4.066 50 10 JICARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccn3CCOc3cccc(C)c3)C2=O)cc1Cl ZINC000002223142 554101934 /nfs/dbraw/zinc/10/19/34/554101934.db2.gz DABGMSKYJVAQHZ-ZHZULCJRSA-N -1 0 479.920 4.204 50 10 JICARM Cc1c(C)c(NS(=O)(=O)c2ccc(Cl)cc2)cc(S(=O)(=O)c2ccccc2)c1[O-] ZINC000002503824 554230340 /nfs/dbraw/zinc/23/03/40/554230340.db2.gz QODPGBZNQXMXKU-UHFFFAOYSA-N -1 0 451.953 4.296 50 10 JICARM Cc1ccc(C)c(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3)C2=O)c1 ZINC000006797076 554557941 /nfs/dbraw/zinc/55/79/41/554557941.db2.gz KNOFLZTWECXKSI-HMAPJEAMSA-N -1 0 471.469 4.457 50 10 JICARM COc1cc(/C=C2/C(=O)N(c3ccc(S(=O)(=O)[O-])cc3)N=C2C)ccc1OC(=O)c1cccs1 ZINC000008497063 554600873 /nfs/dbraw/zinc/60/08/73/554600873.db2.gz DZYYBRZBNQEGCC-LDADJPATSA-N -1 0 498.538 4.029 50 10 JICARM COc1cccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccc(C(=O)[O-])cc3)C2=O)c1 ZINC000008819186 554704030 /nfs/dbraw/zinc/70/40/30/554704030.db2.gz LABBEOKSKNCITN-AQTBWJFISA-N -1 0 456.545 4.014 50 10 JICARM CCc1ccccc1N1C(=O)[N-]C(=O)C(=Cc2ccc(Oc3ccc([N+](=O)[O-])cn3)cc2)C1=O ZINC000008994421 554854359 /nfs/dbraw/zinc/85/43/59/554854359.db2.gz LHDBDXKUSTXMDI-UYRXBGFRSA-N -1 0 458.430 4.011 50 10 JICARM COc1ccc(CN2C(=O)[N-]C(=O)/C(=C/c3cn(Cc4ccccc4)c4ccccc34)C2=O)cc1 ZINC000009183588 554956083 /nfs/dbraw/zinc/95/60/83/554956083.db2.gz OZJNXQZYFVRMAD-IWIPYMOSSA-N -1 0 465.509 4.360 50 10 JICARM Cc1cc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)c(C)n1-c1ccccc1Br ZINC000009310511 555086299 /nfs/dbraw/zinc/08/62/99/555086299.db2.gz ZMEJPKHUXAWDLI-OVCLIPMQSA-N -1 0 451.367 4.142 50 10 JICARM COc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3cccc(C)c3)C2=O)cc1COc1ccc(NC(C)=O)cc1 ZINC000009335120 555102520 /nfs/dbraw/zinc/10/25/20/555102520.db2.gz VHUTXUQEMHOWDO-IWIPYMOSSA-N -1 0 499.523 4.207 50 10 JICARM CCOc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)ccc1OCCOc1ccccc1C ZINC000009348426 555114718 /nfs/dbraw/zinc/11/47/18/555114718.db2.gz RFHBBXMXCRODPW-OQKWZONESA-N -1 0 458.514 4.313 50 10 JICARM CCOc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)ccc1OCCOc1cccc(OC)c1 ZINC000009435041 555205889 /nfs/dbraw/zinc/20/58/89/555205889.db2.gz BWLOXUTTXZOPEX-XQNSMLJCSA-N -1 0 474.513 4.013 50 10 JICARM Cc1cc(Br)ccc1N1C(=O)/C(=C/c2cccn2-c2ccc(O)cc2)C(=O)[N-]C1=S ZINC000009805885 555518412 /nfs/dbraw/zinc/51/84/12/555518412.db2.gz GHAMRYJYPRHWPW-LDADJPATSA-N -1 0 482.359 4.085 50 10 JICARM Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C)cc3)C2=O)c(C)n1-c1cccc([N+](=O)[O-])c1 ZINC000013616234 555536335 /nfs/dbraw/zinc/53/63/35/555536335.db2.gz HNHMUMYBHKWYFC-CIAFOILYSA-N -1 0 460.515 4.142 50 10 JICARM CCOC(=O)c1cccc(-n2c(C)cc(C=C3C(=O)[N-]C(=O)N(c4cccc(F)c4)C3=O)c2C)c1 ZINC000013800387 555621074 /nfs/dbraw/zinc/62/10/74/555621074.db2.gz SVMIRPIPNBNPHH-XKZIYDEJSA-N -1 0 475.476 4.281 50 10 JICARM CCOC(=O)COc1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)cc1OCC ZINC000013896299 555643436 /nfs/dbraw/zinc/64/34/36/555643436.db2.gz ZZSZRVAMAAAPFK-XDHOZWIPSA-N -1 0 466.490 4.151 50 10 JICARM CCOc1cc(/C=C2/C(=O)N(c3cccc(C(=O)[O-])c3)N=C2C)c(Br)cc1OC(C)=O ZINC000013915476 555646979 /nfs/dbraw/zinc/64/69/79/555646979.db2.gz LCXSAUZMGPMJMK-RQZCQDPDSA-N -1 0 487.306 4.277 50 10 JICARM CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)COC(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1O ZINC000012588643 556085342 /nfs/dbraw/zinc/08/53/42/556085342.db2.gz XQQDQSMMOAWILQ-SYNHAJSKSA-N -1 0 495.619 4.415 50 10 JICARM COc1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc1COc1ccc(NC(C)=O)cc1 ZINC000017044810 556210728 /nfs/dbraw/zinc/21/07/28/556210728.db2.gz GKSUNQVMQWMHBH-BUVRLJJBSA-N -1 0 499.523 4.412 50 10 JICARM CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CC(=O)[O-])C2=O)cc1 ZINC000026688014 556259345 /nfs/dbraw/zinc/25/93/45/556259345.db2.gz WYEINLMBESGJRJ-UNOMPAQXSA-N -1 0 465.556 4.224 50 10 JICARM COc1ccc(-c2ccc(/C=C3\SC(=S)N([C@H](CCSC)C(=O)[O-])C3=O)o2)c([N+](=O)[O-])c1 ZINC000013073925 556274270 /nfs/dbraw/zinc/27/42/70/556274270.db2.gz MMFMWKWFLWLFGI-AYCSXLNKSA-N -1 0 494.572 4.271 50 10 JICARM COc1ccc(-c2ccc(/C=C3\SC(=S)N([C@@H](C(=O)[O-])C(C)C)C3=O)o2)c([N+](=O)[O-])c1 ZINC000013073917 556274274 /nfs/dbraw/zinc/27/42/74/556274274.db2.gz DGCCOYKRQLLLSU-VHEJECIDSA-N -1 0 462.505 4.174 50 10 JICARM CCOC(=O)c1c2c(sc1NC=C1C(=O)[N-]C(=O)N(c3cccc(Cl)c3)C1=O)CCCC2 ZINC000027489184 556280483 /nfs/dbraw/zinc/28/04/83/556280483.db2.gz QQPAHRQOBFIBGC-PTNGSMBKSA-N -1 0 473.938 4.036 50 10 JICARM O=C1[N-]N(c2ccccc2)C(=O)/C1=C/c1cc(Cl)ccc1OCCOCCOc1ccccc1 ZINC000027531764 556292028 /nfs/dbraw/zinc/29/20/28/556292028.db2.gz JPWOLFZOMNMLSM-PTGBLXJZSA-N -1 0 478.932 4.276 50 10 JICARM O=C1OCc2cc(-c3ccc(/C=C4\C(=O)[N-]N(c5ccc(Cl)c(Cl)c5)C4=O)o3)ccc21 ZINC000027551227 556296388 /nfs/dbraw/zinc/29/63/88/556296388.db2.gz MWVYMGKKHTVCJH-CXUHLZMHSA-N -1 0 455.253 4.385 50 10 JICARM COc1ccc(OC)c(S(=O)(=O)[N-]c2nc(-c3ccc(Br)cc3)cs2)c1 ZINC000028248013 556326660 /nfs/dbraw/zinc/32/66/60/556326660.db2.gz OAFCRLLGMHZIPM-UHFFFAOYSA-N -1 0 455.355 4.391 50 10 JICARM N=C1/C(=C/c2ccc(-c3ccc(C(=O)[O-])cc3)o2)C(=O)N=C2SC(COc3ccccc3)=NN21 ZINC000030856056 556380190 /nfs/dbraw/zinc/38/01/90/556380190.db2.gz LZFNWYFFKVGSFZ-JLFKZYKSSA-N -1 0 472.482 4.343 50 10 JICARM COc1ccc(/C=C2/C(=O)[N-]C(=O)N(C3CCCCC3)C2=O)cc1CSc1ccccn1 ZINC000008673030 562949978 /nfs/dbraw/zinc/94/99/78/562949978.db2.gz ZZVABNJVZZBNPX-RGEXLXHISA-N -1 0 451.548 4.177 50 10 JICARM CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)COC(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1O ZINC000034657459 569640247 /nfs/dbraw/zinc/64/02/47/569640247.db2.gz XQQDQSMMOAWILQ-OXFYSEKESA-N -1 0 495.619 4.415 50 10 JICARM COC(=O)c1ccc([C@H]2CC(=O)Oc3c(O)c([O-])c4c(=O)cc(-c5ccccc5)oc4c32)cc1 ZINC000096114498 569733637 /nfs/dbraw/zinc/73/36/37/569733637.db2.gz SGIUGFJOZFTKAT-MRXNPFEDSA-N -1 0 458.422 4.099 50 10 biogenic JICARM COC(=O)c1ccc([C@@H]2CC(=O)Oc3c(O)c([O-])c4c(=O)cc(-c5ccccc5)oc4c32)cc1 ZINC000096114497 569733710 /nfs/dbraw/zinc/73/37/10/569733710.db2.gz SGIUGFJOZFTKAT-INIZCTEOSA-N -1 0 458.422 4.099 50 10 biogenic JICARM COc1ccc([C@@H]2CC(=O)Oc3c(O)c(=O)c4c([O-])cc(-c5ccccc5)oc-4c32)c(OC)c1OC ZINC000096115823 569734926 /nfs/dbraw/zinc/73/49/26/569734926.db2.gz AARBJSSMMDOSNC-HNNXBMFYSA-N -1 0 490.464 4.338 50 10 biogenic JICARM COC(=O)C[C@H](c1cccc([N+](=O)[O-])c1)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096222664 569739611 /nfs/dbraw/zinc/73/96/11/569739611.db2.gz WULVCMBKWARNRP-MRXNPFEDSA-N -1 0 477.425 4.180 50 10 biogenic JICARM O=C(CCCN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)Nc1cc([N+](=O)[O-])ccc1[O-] ZINC000035984026 569742892 /nfs/dbraw/zinc/74/28/92/569742892.db2.gz FDZUCAJWCUMCIW-YVLHZVERSA-N -1 0 461.496 4.060 50 10 JICARM COc1cc(/C=C2/C(=O)N(c3ccc(C(=O)[O-])cc3)N=C2C)ccc1OC(=O)c1cccs1 ZINC000100764928 569769231 /nfs/dbraw/zinc/76/92/31/569769231.db2.gz LAQIFBSAUCRPMK-LDADJPATSA-N -1 0 462.483 4.480 50 10 JICARM Cc1ccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(C(=O)NC45CC6CC(CC(C6)C4)C5)cc3)C2=O)cc1 ZINC000101108573 569783144 /nfs/dbraw/zinc/78/31/44/569783144.db2.gz ILWFMWBDRYVPCZ-JLPGSUDCSA-N -1 0 498.583 4.272 50 10 JICARM Cc1c(C)c(NS(=O)(=O)c2ccccc2)cc(S(=O)(=O)c2ccc(Cl)cc2)c1[O-] ZINC000001071925 194016221 /nfs/dbraw/zinc/01/62/21/194016221.db2.gz MOPBQSUCBPSDSE-UHFFFAOYSA-N -1 0 451.953 4.296 50 10 JICARM O=C(Oc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc1)c1ccccc1 ZINC000001120296 194033301 /nfs/dbraw/zinc/03/33/01/194033301.db2.gz DPGJTZWFAHGSJN-ZHZULCJRSA-N -1 0 491.297 4.335 50 10 JICARM COC(=O)Cn1cc(C=C2C(=O)[N-]C(=S)N(c3cccc(Cl)c3C)C2=O)c2ccccc21 ZINC000001132332 194040117 /nfs/dbraw/zinc/04/01/17/194040117.db2.gz RHFNGWUGTFOBFI-MHWRWJLKSA-N -1 0 467.934 4.448 50 10 JICARM COc1cc(Br)c(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Cl)c3C)C2=O)cc1OC ZINC000001134752 194041361 /nfs/dbraw/zinc/04/13/61/194041361.db2.gz VQUDAFUTKPPXFG-KPKJPENVSA-N -1 0 495.782 4.259 50 10 JICARM COc1ccc(N2C(=O)C(=Cc3cccn3-c3cccc([N+](=O)[O-])c3)C(=O)[N-]C2=S)c(OC)c1 ZINC000001134720 194041366 /nfs/dbraw/zinc/04/13/66/194041366.db2.gz SZPGIFHLKISQAN-LDADJPATSA-N -1 0 478.486 4.074 50 10 JICARM COc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C)cc3)C2=O)ccc1OCc1ccccc1 ZINC000001195262 194067090 /nfs/dbraw/zinc/06/70/90/194067090.db2.gz ULFJQLSSJVEDBS-KGENOOAVSA-N -1 0 458.539 4.414 50 10 JICARM O=C([O-])c1ccc(NC(=O)CCN2C(=O)/C(=C\c3cccc(Br)c3)SC2=S)cc1 ZINC000001792470 194141278 /nfs/dbraw/zinc/14/12/78/194141278.db2.gz SBDIEKFTTCVYDE-LFIBNONCSA-N -1 0 491.388 4.377 50 10 JICARM Cc1cccc(N2C(=O)/C(=C/c3cccn3-c3ccc(Br)cc3)C(=O)[N-]C2=S)c1 ZINC000002979637 194192753 /nfs/dbraw/zinc/19/27/53/194192753.db2.gz FBNASUDOUVUWRU-CPNJWEJPSA-N -1 0 466.360 4.380 50 10 JICARM Cc1cc([N-]S(=O)(=O)c2cccc3nsnc32)ccc1N1C(=O)c2ccc(Cl)cc2C1=O ZINC000003620092 194341752 /nfs/dbraw/zinc/34/17/52/194341752.db2.gz MYQKJOPMSFNQJA-UHFFFAOYSA-N -1 0 484.946 4.255 50 10 JICARM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccn3-c3ccc(Br)cc3)C2=O)cc1 ZINC000009311409 194684864 /nfs/dbraw/zinc/68/48/64/194684864.db2.gz ZWUXUUHVAPUKTA-UYRXBGFRSA-N -1 0 450.292 4.215 50 10 JICARM CCc1nc2sc([C@H](c3cccs3)N3CCN(c4ccc(OC)cc4)CC3)c([O-])n2n1 ZINC000009716965 194915960 /nfs/dbraw/zinc/91/59/60/194915960.db2.gz WKJIARFTCOCMDY-IBGZPJMESA-N -1 0 455.609 4.041 50 10 JICARM COc1cc(C=C2C(=O)OC(c3ccccc3)OC2=O)ccc1OCc1cccc(C(=O)[O-])c1 ZINC000017145766 522310310 /nfs/dbraw/zinc/31/03/10/522310310.db2.gz QNZCHPQGYATHMP-UHFFFAOYSA-N -1 0 460.438 4.155 50 10 JICARM COc1ccc(N2CCN(c3cc(C(=O)[O-])c4cc(NC(=O)C(C)(C)C)ccc4n3)CC2)cc1 ZINC000033260759 524435232 /nfs/dbraw/zinc/43/52/32/524435232.db2.gz RYLVRWQSKQSVKV-UHFFFAOYSA-N -1 0 462.550 4.253 50 10 JICARM COc1ccc(N2CCN(c3ccc(NS(=O)(=O)c4cc(C)ccc4C)cc3C(=O)[O-])CC2)cc1 ZINC000033253114 524436197 /nfs/dbraw/zinc/43/61/97/524436197.db2.gz YWDUCRYPGUKWLY-UHFFFAOYSA-N -1 0 495.601 4.138 50 10 JICARM O=C1[N-]C(=S)N(c2ccc(F)cc2)C(=O)/C1=C\c1cccc(OCc2ccccc2F)c1 ZINC000000658429 553737648 /nfs/dbraw/zinc/73/76/48/553737648.db2.gz OKJJCEOHEGOGFO-MOSHPQCFSA-N -1 0 450.466 4.375 50 10 JICARM O=C1[N-]C(=O)N(c2ccc(OCc3ccccc3)cc2)C(=O)/C1=C/c1ccc(O)c(Br)c1 ZINC000001175360 553925754 /nfs/dbraw/zinc/92/57/54/553925754.db2.gz YSQXLZZHLYWRHZ-XDHOZWIPSA-N -1 0 493.313 4.400 50 10 JICARM CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)c(C)c3)C2=O)cc1OCC ZINC000002193070 554088083 /nfs/dbraw/zinc/08/80/83/554088083.db2.gz ZBOMSEGKSKWIQP-LFIBNONCSA-N -1 0 473.323 4.221 50 10 JICARM Cc1cc(C)cc(OCCOc2ccc(/C=C3/C(=O)[N-]C(=O)N(Cc4ccco4)C3=O)cc2)c1 ZINC000002235686 554107580 /nfs/dbraw/zinc/10/75/80/554107580.db2.gz RYPPKMADDZLSSM-HAHDFKILSA-N -1 0 460.486 4.016 50 10 JICARM CN1CCc2c(sc3c2C(=O)N[C@H](c2cc(Br)cc(Br)c2[O-])N3)C1 ZINC000002368145 554168772 /nfs/dbraw/zinc/16/87/72/554168772.db2.gz QQICFMVNAIKSAC-AWEZNQCLSA-N -1 0 473.190 4.396 50 10 JICARM O=C1[N-]C(=O)N(CCc2ccccc2)C(=O)/C1=C/c1ccc2c(c1)CCCN2Cc1ccccc1 ZINC000009015906 554866246 /nfs/dbraw/zinc/86/62/46/554866246.db2.gz XSXYIXHQEVURIG-NCELDCMTSA-N -1 0 465.553 4.344 50 10 JICARM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(CC(=O)Nc4ccccc4)c4ccccc34)C2=O)cc1 ZINC000009309950 555085508 /nfs/dbraw/zinc/08/55/08/555085508.db2.gz MHVPIVJFKROQBS-HAHDFKILSA-N -1 0 478.508 4.255 50 10 JICARM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)c([N+](=O)[O-])cc1OCc1ccccc1 ZINC000009310943 555087308 /nfs/dbraw/zinc/08/73/08/555087308.db2.gz SFWMMANLRWRKMN-UDWIEESQSA-N -1 0 487.468 4.157 50 10 JICARM CCOc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cc(C)ccc3C)C2=O)c(Br)cc1O ZINC000009323222 555096234 /nfs/dbraw/zinc/09/62/34/555096234.db2.gz AYVLKHMAAHJRFX-RIYZIHGNSA-N -1 0 475.364 4.002 50 10 JICARM CCCCN1CCc2cc(/C=C3\C(=O)[N-]C(=O)N(c4ccc(Br)cc4)C3=O)ccc21 ZINC000009459670 555227247 /nfs/dbraw/zinc/22/72/47/555227247.db2.gz OKRFMXLVOAFMMZ-XMHGGMMESA-N -1 0 468.351 4.278 50 10 JICARM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccccc3OCCOc3ccc([N+](=O)[O-])cc3)C2=O)cc1 ZINC000009660033 555363699 /nfs/dbraw/zinc/36/36/99/555363699.db2.gz QLKYPFPLYJSSND-JWGURIENSA-N -1 0 487.468 4.027 50 10 JICARM O=C1[N-]C(=O)N(c2cccc(Cl)c2)C(=O)/C1=C/c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1 ZINC000013551144 555491840 /nfs/dbraw/zinc/49/18/40/555491840.db2.gz IMBZPAJQYQXPKQ-VCHYOVAHSA-N -1 0 464.821 4.102 50 10 JICARM COc1ccc(/C=C2\C(=O)[N-]C(=O)N(C3CCCCC3)C2=O)cc1COc1ccc(NC(C)=O)cc1 ZINC000013569655 555507937 /nfs/dbraw/zinc/50/79/37/555507937.db2.gz WZIYZGZNBWDHBF-HZHRSRAPSA-N -1 0 491.544 4.027 50 10 JICARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCc4ccccc4F)c(OC)c3)C2=O)cc1 ZINC000013571493 555509877 /nfs/dbraw/zinc/50/98/77/555509877.db2.gz RAXSHXHJHHGLOV-MOSHPQCFSA-N -1 0 476.460 4.088 50 10 JICARM CCOC(=O)Cn1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc21 ZINC000013810128 555625117 /nfs/dbraw/zinc/62/51/17/555625117.db2.gz NKAZYRKOIUBXMQ-WQRHYEAKSA-N -1 0 451.866 4.365 50 10 JICARM CCc1nc2sc([C@H](c3ccc(F)cc3)N3CCN(c4ccc(OC)cc4)CC3)c([O-])n2n1 ZINC000022854964 555962117 /nfs/dbraw/zinc/96/21/17/555962117.db2.gz SHACWUOVBCOFMD-NRFANRHFSA-N -1 0 467.570 4.118 50 10 JICARM CCc1nc2sc([C@H](c3cccc(F)c3)N3CCN(c4ccc(OC)cc4)CC3)c([O-])n2n1 ZINC000022854960 555962151 /nfs/dbraw/zinc/96/21/51/555962151.db2.gz AVYHCYKCKZBHMG-NRFANRHFSA-N -1 0 467.570 4.118 50 10 JICARM CC1=NN(c2ccc(Cl)c(C(=O)[O-])c2)C(=O)/C1=C\c1cc2c(cc1Br)OCO2 ZINC000017241476 556243086 /nfs/dbraw/zinc/24/30/86/556243086.db2.gz CRYJHZNYIRFCAK-QCDXTXTGSA-N -1 0 463.671 4.336 50 10 JICARM CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cc(Br)cc(Br)c2[O-])NC(=S)N1 ZINC000027522702 556286733 /nfs/dbraw/zinc/28/67/33/556286733.db2.gz AEWIIJASSADBES-OAHLLOKOSA-N -1 0 497.212 4.349 50 10 JICARM Cc1ccc(OCCOCCOc2cccc(/C=C3\C(=O)[N-]N(c4ccccc4)C3=O)c2)cc1C ZINC000027531732 556292072 /nfs/dbraw/zinc/29/20/72/556292072.db2.gz GZXVFUJUWBRAIP-LGUFXXKBSA-N -1 0 472.541 4.239 50 10 JICARM COc1cc([C@@H]2CC(=O)Oc3c(O)c(=O)c4c([O-])cc(-c5ccccc5)oc-4c32)cc(OC)c1O ZINC000096114650 569733703 /nfs/dbraw/zinc/73/37/03/569733703.db2.gz BAPUNIIVIDZWFI-AWEZNQCLSA-N -1 0 476.437 4.035 50 10 biogenic JICARM COc1ccc([C@@H]2CC(=O)Oc3c(O)c([O-])c4c(=O)cc(-c5ccccc5)oc4c32)c(OC)c1 ZINC000096114739 569733855 /nfs/dbraw/zinc/73/38/55/569733855.db2.gz MDFFQKXZXYWCNP-INIZCTEOSA-N -1 0 460.438 4.329 50 10 biogenic JICARM COc1ccc([C@H]2CC(=O)Oc3c(O)c([O-])c4c(=O)cc(-c5ccccc5)oc4c32)c(OC)c1 ZINC000096114740 569733867 /nfs/dbraw/zinc/73/38/67/569733867.db2.gz MDFFQKXZXYWCNP-MRXNPFEDSA-N -1 0 460.438 4.329 50 10 biogenic JICARM COC(=O)C[C@@H](c1ccc2nccnc2c1)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096221360 569738791 /nfs/dbraw/zinc/73/87/91/569738791.db2.gz AHAZCZVGUAVDNI-INIZCTEOSA-N -1 0 484.464 4.215 50 10 biogenic JICARM COC(=O)C[C@H](c1ccc2nccnc2c1)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096221361 569738824 /nfs/dbraw/zinc/73/88/24/569738824.db2.gz AHAZCZVGUAVDNI-MRXNPFEDSA-N -1 0 484.464 4.215 50 10 biogenic JICARM O=C1C[C@H](c2cccc(Cl)c2)c2c(cc([O-])c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000096221267 569738850 /nfs/dbraw/zinc/73/88/50/569738850.db2.gz KKHJMRXRVFLFOY-CYBMUJFWSA-N -1 0 466.829 4.377 50 10 biogenic JICARM COC(=O)C[C@@H](c1cnn(C(C)C)c1)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096221581 569739046 /nfs/dbraw/zinc/73/90/46/569739046.db2.gz WCGZFEXRZPDXIT-INIZCTEOSA-N -1 0 464.474 4.049 50 10 biogenic JICARM O=C1C[C@H](c2ccc(O)c(Cl)c2)c2c(cc([O-])c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000096221783 569739258 /nfs/dbraw/zinc/73/92/58/569739258.db2.gz FSHWPGLDNWQJTB-LLVKDONJSA-N -1 0 482.828 4.082 50 10 biogenic JICARM COC(=O)C[C@@H](c1ccccc1OC)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096222377 569739497 /nfs/dbraw/zinc/73/94/97/569739497.db2.gz ZBBBEYSVHPWXAR-INIZCTEOSA-N -1 0 462.454 4.280 50 10 biogenic JICARM Cc1ccc([C@H]2CC(=O)Oc3cc([O-])c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1C ZINC000096222782 569739693 /nfs/dbraw/zinc/73/96/93/569739693.db2.gz KZMJIFPFKIZZNL-OAHLLOKOSA-N -1 0 460.438 4.340 50 10 biogenic JICARM CCCN(CCCS(=O)(=O)[O-])c1ccc(N=Nc2ccc(Br)cn2)c(O)c1 ZINC000100319415 569757390 /nfs/dbraw/zinc/75/73/90/569757390.db2.gz BZRWWAYVITZYRZ-QZQOTICOSA-N -1 0 457.350 4.459 50 10 JICARM O=C1[N-]C(=S)N(c2ccc(F)cc2)C(=O)C1=CNCCC(c1ccccc1)c1ccccc1 ZINC000100401615 569759297 /nfs/dbraw/zinc/75/92/97/569759297.db2.gz GKQGLNREUZPCGA-QJOMJCCJSA-N -1 0 459.546 4.269 50 10 JICARM O=C1CC(N2C(=O)C(=Cc3c[nH]c4ccccc34)SC2=S)=C([O-])N1c1ccc(Cl)cc1 ZINC000100972129 569778091 /nfs/dbraw/zinc/77/80/91/569778091.db2.gz LLPMSDBNUDPWPG-BDLODKHMSA-N -1 0 467.959 4.355 50 10 JICARM COc1ccc2c(c1)C=C[C@@H]1N2[C@H](C(C)=O)[C@@H](C(=O)c2ccccc2F)[C@@]12C(=O)Nc1ccccc12 ZINC000245312006 570063532 /nfs/dbraw/zinc/06/35/32/570063532.db2.gz RQHRUNVIBHBZCX-QNVWVOQGSA-N -1 0 482.511 4.397 50 10 JICARM Cc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)c(C)n1-c1ccc(C)c([N+](=O)[O-])c1 ZINC000000979894 193996351 /nfs/dbraw/zinc/99/63/51/193996351.db2.gz KZFVGMIGZYIDJI-JAIQZWGSSA-N -1 0 478.505 4.281 50 10 JICARM COC(=O)c1ccc(N2[N-]C(=O)/C(=C/c3ccc(OCc4ccc(Cl)cc4)c(OC)c3)C2=O)cc1 ZINC000001011735 194002887 /nfs/dbraw/zinc/00/28/87/194002887.db2.gz RGBVQKABZIGQRT-BKUYFWCQSA-N -1 0 492.915 4.176 50 10 JICARM O=C([O-])CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cccc([N+](=O)[O-])c2)SC1=S ZINC000002277005 194158806 /nfs/dbraw/zinc/15/88/06/194158806.db2.gz RXSFNMIIAHCXFZ-PDGQHHTCSA-N -1 0 480.527 4.123 50 10 JICARM O=C([O-])COc1ccc(Br)cc1/C=C1\SC(=S)N(CCc2ccccc2)C1=O ZINC000002960573 194181707 /nfs/dbraw/zinc/18/17/07/194181707.db2.gz PRZMOAFDQMFXRY-BOPFTXTBSA-N -1 0 478.389 4.356 50 10 JICARM O=C1[N-]N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cc(Br)cc(Br)c1O ZINC000003136661 194230564 /nfs/dbraw/zinc/23/05/64/194230564.db2.gz LAZNDDORGAJZHF-WUXMJOGZSA-N -1 0 472.520 4.032 50 10 JICARM Cc1ccc(C(=O)[O-])cc1-c1ccc(/C=C2/SC(=S)N(NC(=O)c3ccccc3)C2=O)o1 ZINC000003764281 194359821 /nfs/dbraw/zinc/35/98/21/194359821.db2.gz OJAAGPQWRFJBEG-XDHOZWIPSA-N -1 0 464.524 4.499 50 10 JICARM CCCCN1C(=O)/C(=C2\SC(=S)N(CCCC(=O)[O-])C2=O)c2cc(Br)ccc21 ZINC000016731536 520556060 /nfs/dbraw/zinc/55/60/60/520556060.db2.gz FPMRJNOJZSIUHH-NXVVXOECSA-N -1 0 483.409 4.032 50 10 JICARM CCOc1c(Br)cc(/C=C2/C(=O)N(c3cccc(C(=O)[O-])c3)N=C2C)cc1OC ZINC000033668059 520589153 /nfs/dbraw/zinc/58/91/53/520589153.db2.gz KMCLBAIBCIRTCJ-LZYBPNLTSA-N -1 0 459.296 4.361 50 10 JICARM CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CC(=O)[O-])C2=O)cc1F ZINC000016266013 520822067 /nfs/dbraw/zinc/82/20/67/520822067.db2.gz XLTVGWJFFRORGR-ODLFYWEKSA-N -1 0 483.546 4.363 50 10 JICARM CCOc1ccc([C@@H](c2sc3nc(C)nn3c2[O-])N2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000022627312 521231154 /nfs/dbraw/zinc/23/11/54/521231154.db2.gz FHXCUSXTBFQZSM-QFIPXVFZSA-N -1 0 479.606 4.124 50 10 JICARM COC(=O)c1ccc(-c2ccc(/C=C3/C(=O)[N-]C(=S)N(c4ccc(F)cc4)C3=O)o2)c(C)c1 ZINC000001148118 521925509 /nfs/dbraw/zinc/92/55/09/521925509.db2.gz XUESJTCSIIZZDO-UNOMPAQXSA-N -1 0 464.474 4.012 50 10 JICARM COc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)ccc1OCc1ccc(F)cc1 ZINC000001202112 521945152 /nfs/dbraw/zinc/94/51/52/521945152.db2.gz HPLKJPVVJPALRN-NDENLUEZSA-N -1 0 480.492 4.384 50 10 JICARM COc1cc(/C=C2\C(=O)N(c3ccc(C(=O)[O-])cc3)N=C2C)ccc1OC(=O)c1cccs1 ZINC000012412719 521959111 /nfs/dbraw/zinc/95/91/11/521959111.db2.gz LAQIFBSAUCRPMK-PDGQHHTCSA-N -1 0 462.483 4.480 50 10 JICARM CN(C)c1ccc([C@H]2CC(c3ccc(Br)cc3)=NN2C(=O)CCCC(=O)[O-])cc1 ZINC000004133257 522249212 /nfs/dbraw/zinc/24/92/12/522249212.db2.gz SXBBNSRVTDGZKW-HXUWFJFHSA-N -1 0 458.356 4.448 50 10 JICARM COc1ccc(N2CCN(c3ccc(NS(=O)(=O)c4ccc(C)cc4C)cc3C(=O)[O-])CC2)cc1 ZINC000033253115 524435867 /nfs/dbraw/zinc/43/58/67/524435867.db2.gz PRQLNVNBYHAGNX-UHFFFAOYSA-N -1 0 495.601 4.138 50 10 JICARM COc1ccc(S(=O)(=O)c2c(C)c(NS(=O)(=O)c3ccc(Cl)cc3)c(C)cc2[O-])cc1 ZINC000002601181 525092605 /nfs/dbraw/zinc/09/26/05/525092605.db2.gz TXZUMXQCZNECOZ-UHFFFAOYSA-N -1 0 481.979 4.305 50 10 JICARM COc1ccc(S(=O)(=O)c2c(C)c(NS(=O)(=O)c3ccc(Cl)cc3)cc(C)c2[O-])cc1 ZINC000002601178 554240183 /nfs/dbraw/zinc/24/01/83/554240183.db2.gz BSWNRWBYPXCTOP-UHFFFAOYSA-N -1 0 481.979 4.305 50 10 JICARM CCOc1cccc(N2C(=O)[N-]C(=O)C(=Cc3cccn3-c3ccc(Br)cc3)C2=O)c1 ZINC000002979547 554417273 /nfs/dbraw/zinc/41/72/73/554417273.db2.gz KDLAYABYVUQDOW-XSFVSMFZSA-N -1 0 480.318 4.305 50 10 JICARM Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Cl)c3C)C2=O)c(C)n1-c1cccnc1 ZINC000008396382 554571224 /nfs/dbraw/zinc/57/12/24/554571224.db2.gz JOKBIWIGEXUDJN-WOJGMQOQSA-N -1 0 450.951 4.282 50 10 JICARM Cc1cc(Br)ccc1N1C(=O)/C(=C\c2ccc(N3CCCC3)cc2)C(=O)[N-]C1=S ZINC000008454197 554599593 /nfs/dbraw/zinc/59/95/93/554599593.db2.gz BAYPANHOPVNOFK-AQTBWJFISA-N -1 0 470.392 4.189 50 10 JICARM COc1ccc(-c2ccc(/C=C3/SC(=S)N([C@@H](C(=O)[O-])C(C)C)C3=O)o2)c([N+](=O)[O-])c1 ZINC000008818992 554703342 /nfs/dbraw/zinc/70/33/42/554703342.db2.gz DGCCOYKRQLLLSU-JDZKTDJGSA-N -1 0 462.505 4.174 50 10 JICARM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(CC(=O)Nc4ccccc4)c4ccccc34)C2=O)cc1 ZINC000008997357 554858995 /nfs/dbraw/zinc/85/89/95/554858995.db2.gz MHVPIVJFKROQBS-HZHRSRAPSA-N -1 0 478.508 4.459 50 10 JICARM COc1ccc(N2C(=O)/C(=C\c3cccn3-c3ccc4ccccc4c3)C(=O)[N-]C2=S)cc1 ZINC000009265375 555041300 /nfs/dbraw/zinc/04/13/00/555041300.db2.gz UFYRWPJDJWZWTQ-KQWNVCNZSA-N -1 0 453.523 4.470 50 10 JICARM O=C1/C(=C\c2cc(Br)c([O-])c([N+](=O)[O-])c2)SC(=S)N1c1ccc([N+](=O)[O-])cc1 ZINC000009296579 555073282 /nfs/dbraw/zinc/07/32/82/555073282.db2.gz UPSARBUGXDHMJX-NTUHNPAUSA-N -1 0 482.293 4.377 50 10 JICARM CCOc1c(Br)cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)cc1OC ZINC000009310896 555086983 /nfs/dbraw/zinc/08/69/83/555086983.db2.gz MSUSOJWPWVJREF-CXUHLZMHSA-N -1 0 473.323 4.140 50 10 JICARM CCOc1ccc(N2C(=O)/C(=C\c3ccc(-c4cccc([N+](=O)[O-])c4)o3)C(=O)[N-]C2=S)cc1 ZINC000009435924 555207569 /nfs/dbraw/zinc/20/75/69/555207569.db2.gz GAJVVRCLKZZTGJ-UYRXBGFRSA-N -1 0 463.471 4.085 50 10 JICARM CC(=O)Nc1ccc(S(=O)(=O)[N-]c2sc3c(c2C(=O)NCc2ccccc2)CCCC3)cc1 ZINC000009507430 555291968 /nfs/dbraw/zinc/29/19/68/555291968.db2.gz QWMPZOWUNOYQJO-UHFFFAOYSA-N -1 0 483.615 4.316 50 10 JICARM CCOC(=O)N1CCN(/C=C2/SC(=S)N(CCCCCCCCCCC(=O)[O-])C2=O)CC1 ZINC000009530507 555325268 /nfs/dbraw/zinc/32/52/68/555325268.db2.gz IQPUSDYVKIJKGW-ISLYRVAYSA-N -1 0 485.672 4.058 50 10 JICARM CCOc1cc(Br)c(/C=C2/C(=O)[N-]C(=S)N(c3cc(C)cc(C)c3)C2=O)cc1OC ZINC000019877658 555524456 /nfs/dbraw/zinc/52/44/56/555524456.db2.gz IPCSBTOQHPFXDL-SXGWCWSVSA-N -1 0 489.391 4.305 50 10 JICARM CC(=O)Oc1ccc(-n2c(C)cc(/C=C3\C(=O)[N-]C(=O)N(c4ccc(Cl)cc4)C3=O)c2C)cc1 ZINC000013616232 555536222 /nfs/dbraw/zinc/53/62/22/555536222.db2.gz ZGSFUXVHIFFSGB-LPYMAVHISA-N -1 0 477.904 4.339 50 10 JICARM CSCC[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)SC1=S ZINC000010232807 555657493 /nfs/dbraw/zinc/65/74/93/555657493.db2.gz NCDVOGLTGBEOTH-FBKCMUNRSA-N -1 0 464.546 4.262 50 10 JICARM COc1ccc(Br)cc1/C=C1\C(=O)[N-]C(=O)N(c2cccc3ccccc32)C1=O ZINC000015932004 556070757 /nfs/dbraw/zinc/07/07/57/556070757.db2.gz HEERMSZFHZBWRC-SFQUDFHCSA-N -1 0 451.276 4.277 50 10 JICARM CC1=NN(c2ccc(I)cc2)C(=O)C1=CNc1cc(C(=O)[O-])ccc1C ZINC000015931908 556070812 /nfs/dbraw/zinc/07/08/12/556070812.db2.gz NETCQCUCXYPROI-MHWRWJLKSA-N -1 0 461.259 4.016 50 10 JICARM CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)COC(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1O ZINC000012588648 556085367 /nfs/dbraw/zinc/08/53/67/556085367.db2.gz XQQDQSMMOAWILQ-MDYRTPRTSA-N -1 0 495.619 4.415 50 10 JICARM COc1ccc(C=C2C(=O)[N-]C(=O)N(Cc3ccccc3)C2=O)cc1COc1ccc(NC(C)=O)cc1 ZINC000017028633 556207712 /nfs/dbraw/zinc/20/77/12/556207712.db2.gz FXVBUVDOBANNOY-BUVRLJJBSA-N -1 0 499.523 4.099 50 10 JICARM COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2/C(=O)[N-]N(c3cccc(Br)c3)C2=O)o1 ZINC000027501407 556282128 /nfs/dbraw/zinc/28/21/28/556282128.db2.gz STQJWFUIIRABQK-BOPFTXTBSA-N -1 0 484.262 4.087 50 10 JICARM COc1ccc(N2CCN(c3ccc(NS(=O)(=O)c4cc(C)ccc4C)c(C(=O)[O-])c3)CC2)cc1 ZINC000033006971 569615044 /nfs/dbraw/zinc/61/50/44/569615044.db2.gz DIUOBHDKYQCFQU-UHFFFAOYSA-N -1 0 495.601 4.138 50 10 JICARM COc1ccc(N2CCN(c3ccc(NS(=O)(=O)c4ccc(C)c(C)c4)c(C(=O)[O-])c3)CC2)cc1 ZINC000033006998 569615238 /nfs/dbraw/zinc/61/52/38/569615238.db2.gz YLXLNADSOYJZHT-UHFFFAOYSA-N -1 0 495.601 4.138 50 10 JICARM COc1ccc2[nH]c(=O)c([C@@H]3CC(=O)Oc4c(O)c([O-])c5c(=O)cc(-c6ccccc6)oc5c43)cc2c1 ZINC000096115780 569734726 /nfs/dbraw/zinc/73/47/26/569734726.db2.gz FHSQUOSTTLAWDT-INIZCTEOSA-N -1 0 497.459 4.162 50 10 biogenic JICARM COC(=O)C[C@H](c1cc(OC)cc(OC)c1)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096222881 569739848 /nfs/dbraw/zinc/73/98/48/569739848.db2.gz HVVDJPMXDVRCIL-GOSISDBHSA-N -1 0 492.480 4.289 50 10 biogenic JICARM CCCCn1c(=O)c(C2=NN(C(=O)CC)[C@@H](c3ccc(N(CC)CC)cc3)C2)c([O-])[nH]c1=S ZINC000101495507 569800362 /nfs/dbraw/zinc/80/03/62/569800362.db2.gz OHURKDZVUPREGF-LJQANCHMSA-N -1 0 471.627 4.345 50 10 JICARM O=C([O-])c1cccc(NC(=O)CCN2C(=O)/C(=C/c3cccc(Br)c3)SC2=S)c1 ZINC000001239506 194078444 /nfs/dbraw/zinc/07/84/44/194078444.db2.gz ZOWJNTFPIXAIOZ-YBEGLDIGSA-N -1 0 491.388 4.377 50 10 JICARM CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C(C)C)cc3)C2=O)cc(Br)c1O ZINC000002919138 194169176 /nfs/dbraw/zinc/16/91/76/194169176.db2.gz QEYXWBTWBYJSGG-CXUHLZMHSA-N -1 0 473.323 4.343 50 10 JICARM CCN1CCN(Cc2c([O-])ccc3c(=O)c(Oc4cccc(OC)c4)c(C(F)(F)F)oc32)CC1 ZINC000020393142 521686484 /nfs/dbraw/zinc/68/64/84/521686484.db2.gz LAPKHDJOWSOPDR-UHFFFAOYSA-N -1 0 478.467 4.456 50 10 JICARM CCN1CCN(Cc2c([O-])ccc3c(=O)c(Oc4ccccc4Br)coc32)CC1 ZINC000020391338 521687348 /nfs/dbraw/zinc/68/73/48/521687348.db2.gz YHPSOYOXUFCSSW-UHFFFAOYSA-N -1 0 459.340 4.191 50 10 JICARM COc1ccc(CCN2C(=O)[N-]C(=O)C(=Cc3cc(C)n(-c4ccc(C)cc4)c3C)C2=O)cc1OC ZINC000002403603 523943359 /nfs/dbraw/zinc/94/33/59/523943359.db2.gz ZPYXPXCEHYHXGE-KQWNVCNZSA-N -1 0 487.556 4.329 50 10 JICARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccc(OC(=O)c4ccc(F)cc4)c3)C2=O)cc1 ZINC000009720765 523963344 /nfs/dbraw/zinc/96/33/44/523963344.db2.gz VZYJGZBPGSHWAO-JCMHNJIXSA-N -1 0 458.445 4.274 50 10 JICARM COc1ccc(CN2C(=O)/C(=C\c3cc([N+](=O)[O-])cc(Br)c3[O-])SC2=S)cc1 ZINC000013546269 524018849 /nfs/dbraw/zinc/01/88/49/524018849.db2.gz VUEMQGVJMUMEBM-VIZOYTHASA-N -1 0 481.349 4.473 50 10 JICARM CSCC[C@@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)SC1=S ZINC000008700792 525520656 /nfs/dbraw/zinc/52/06/56/525520656.db2.gz PMOAWJRBTKDRMH-KNGSKEOJSA-N -1 0 464.546 4.262 50 10 JICARM Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CC(=O)[O-])C2=O)cc1F ZINC000016805334 525839010 /nfs/dbraw/zinc/83/90/10/525839010.db2.gz KWPBTAXWJGGWKL-ZDLGFXPLSA-N -1 0 453.520 4.273 50 10 JICARM O=C1[N-]C(=S)N(c2ccccc2F)C(=O)/C1=C\c1ccccc1OCc1ccccc1F ZINC000001176842 527057334 /nfs/dbraw/zinc/05/73/34/527057334.db2.gz ZHWWIZZJZGAGFI-LGMDPLHJSA-N -1 0 450.466 4.375 50 10 JICARM Cn1c2cc([N-]S(=O)(=O)c3cccc4nsnc43)c(SC3CCCCC3)cc2n(C)c1=O ZINC000021883930 527096799 /nfs/dbraw/zinc/09/67/99/527096799.db2.gz GCSCESYDIDNUPD-UHFFFAOYSA-N -1 0 489.648 4.107 50 10 JICARM Cc1cc(N2C(=O)[N-]C(=O)C(=Cc3cccc(Br)c3)C2=O)ccc1Br ZINC000000726254 553774306 /nfs/dbraw/zinc/77/43/06/553774306.db2.gz VNWUNGBWUAVBQF-NTEUORMPSA-N -1 0 464.113 4.186 50 10 JICARM CCc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc(C(=O)[O-])cc4)o3)C(=O)N(C)C2=S)cc1 ZINC000002155281 554072103 /nfs/dbraw/zinc/07/21/03/554072103.db2.gz PPCZHLWQTCNRNV-XSFVSMFZSA-N -1 0 460.511 4.381 50 10 JICARM COc1ccc(-c2ccc(/C=C3/C(=O)[N-]N(c4cccc(Br)c4)C3=O)o2)c([N+](=O)[O-])c1 ZINC000002355245 554163676 /nfs/dbraw/zinc/16/36/76/554163676.db2.gz RQPBIINIULGMNG-YVLHZVERSA-N -1 0 484.262 4.087 50 10 JICARM O=C1[N-]C(=O)N(c2cccc(C(F)(F)F)c2)C(=O)C1=Cc1cc2c3c(c1)CCCN3CCC2 ZINC000002404789 554187999 /nfs/dbraw/zinc/18/79/99/554187999.db2.gz PNKTVTBGFOBKSO-XDHOZWIPSA-N -1 0 455.436 4.275 50 10 JICARM Cc1cccc(N2C(=O)[N-]C(=O)C(=Cc3cccn3-c3ccc(Br)cc3)C2=O)c1 ZINC000006456218 554541248 /nfs/dbraw/zinc/54/12/48/554541248.db2.gz SUHPZMXZWAUUNC-UYRXBGFRSA-N -1 0 450.292 4.215 50 10 JICARM Cc1cccc(N2C(=O)/C(=C\c3cccn3-c3ccc(Br)cc3)C(=O)[N-]C2=S)c1 ZINC000006456219 554541250 /nfs/dbraw/zinc/54/12/50/554541250.db2.gz FBNASUDOUVUWRU-UYRXBGFRSA-N -1 0 466.360 4.380 50 10 JICARM CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(Sc4nc5ccccc5[nH]4)o3)C2=O)cc1 ZINC000006458603 554541672 /nfs/dbraw/zinc/54/16/72/554541672.db2.gz MOWOCIXJXZTYOE-GHRIWEEISA-N -1 0 474.498 4.372 50 10 JICARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4ccc([N+](=O)[O-])cc4OC)o3)C2=O)cc1 ZINC000008739660 554641566 /nfs/dbraw/zinc/64/15/66/554641566.db2.gz ZITGWFZXBHJYIO-LDADJPATSA-N -1 0 463.402 4.379 50 10 JICARM COc1cccc(/C=C2\SC(=S)N(CCCC(=O)Nc3cccc(C(=O)[O-])c3)C2=O)c1 ZINC000008819185 554704047 /nfs/dbraw/zinc/70/40/47/554704047.db2.gz NVGISFXRXWKZMO-PDGQHHTCSA-N -1 0 456.545 4.014 50 10 JICARM CCOc1cc(/C=C2\SC(=S)N(CCCc3ccccc3)C2=O)ccc1OCC(=O)[O-] ZINC000009296082 555072672 /nfs/dbraw/zinc/07/26/72/555072672.db2.gz JGOFBDVZVBKOJS-ZHZULCJRSA-N -1 0 457.573 4.383 50 10 JICARM Cc1ccc(OCCOc2ccccc2/C=C2/C(=O)[N-]C(=O)N(c3cccc(C)c3)C2=O)cc1 ZINC000009553468 555349776 /nfs/dbraw/zinc/34/97/76/555349776.db2.gz KSJNMQBVZVXTNI-QJOMJCCJSA-N -1 0 456.498 4.428 50 10 JICARM CCOc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)ccc1OCCOCCOc1ccccc1 ZINC000009660210 555363874 /nfs/dbraw/zinc/36/38/74/555363874.db2.gz OCGGWORBVHTKPW-LYBHJNIJSA-N -1 0 488.540 4.021 50 10 JICARM O=C([O-])CN1C(=O)/C(=C\c2cc(Br)ccc2OCc2ccccc2)SC1=S ZINC000013351911 555380590 /nfs/dbraw/zinc/38/05/90/555380590.db2.gz GAMINWBNUDKWPK-CXUHLZMHSA-N -1 0 464.362 4.314 50 10 JICARM COc1cc(/C=C2/C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)ccc1OCCCOc1cccc(C)c1 ZINC000013661289 555556531 /nfs/dbraw/zinc/55/65/31/555556531.db2.gz JHFDTSICOLKNQC-JCMHNJIXSA-N -1 0 490.512 4.107 50 10 JICARM CC1=NN(c2cccc(Br)c2)C(=O)/C1=C\c1cc(Br)ccc1OCC(=O)[O-] ZINC000013915480 555647312 /nfs/dbraw/zinc/64/73/12/555647312.db2.gz DSNVKFCZPXQOLH-PXNMLYILSA-N -1 0 494.139 4.481 50 10 JICARM COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)ccc1OCc1ccccc1F ZINC000014010814 555670304 /nfs/dbraw/zinc/67/03/04/555670304.db2.gz NHDGLXKYTJAIPZ-UNOMPAQXSA-N -1 0 464.424 4.219 50 10 JICARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(C)n(-c4cccc(C(=O)OC)c4)c3C)C2=O)cc1 ZINC000022358335 555925136 /nfs/dbraw/zinc/92/51/36/555925136.db2.gz VNYXNHQFSRDJGR-HAHDFKILSA-N -1 0 471.513 4.110 50 10 JICARM COc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)ccc1OCc1ccc(F)cc1 ZINC000012342310 555954934 /nfs/dbraw/zinc/95/49/34/555954934.db2.gz HPLKJPVVJPALRN-UDWIEESQSA-N -1 0 480.492 4.384 50 10 JICARM COc1ccc2ccccc2c1/C=C1\C(=O)[N-]C(=S)N(c2ccc(Br)cc2)C1=O ZINC000012363860 555958859 /nfs/dbraw/zinc/95/88/59/555958859.db2.gz FXWBWWZNMNDZAV-LDADJPATSA-N -1 0 467.344 4.442 50 10 JICARM Cc1cccc(N2C(=O)[N-]C(=O)C(=CNc3nnc(-c4ccc(Cl)cc4Cl)s3)C2=O)c1 ZINC000015930860 556070037 /nfs/dbraw/zinc/07/00/37/556070037.db2.gz KVKLDRZDYVZORU-ZROIWOOFSA-N -1 0 474.329 4.399 50 10 JICARM O=C1[N-]C(=O)N(Cc2ccco2)C(=O)C1=Cc1cccn1CCCOc1ccc(Cl)cc1 ZINC000017195892 556237988 /nfs/dbraw/zinc/23/79/88/556237988.db2.gz SEJNPJASPYAPJB-ZHZULCJRSA-N -1 0 453.882 4.070 50 10 JICARM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(N(C)C)c(Br)c3)C2=O)cc1Cl ZINC000017197157 556238998 /nfs/dbraw/zinc/23/89/98/556238998.db2.gz PVTUEJJIMGXRDX-ZSOIEALJSA-N -1 0 462.731 4.348 50 10 JICARM COc1ccc(Oc2c(=O)c3ccc([O-])c(CN4CCN(C)CC4)c3oc2C(F)(F)F)cc1 ZINC000019789771 556369899 /nfs/dbraw/zinc/36/98/99/556369899.db2.gz YTRJDNKFODIREB-UHFFFAOYSA-N -1 0 464.440 4.066 50 10 biogenic JICARM COc1cc(/C=C2\C(=O)N(c3ccc(Cl)c(C(=O)[O-])c3)N=C2C)cc(Br)c1O ZINC000008443512 569590593 /nfs/dbraw/zinc/59/05/93/569590593.db2.gz NDJFAUDLBXZCCK-XGICHPGQSA-N -1 0 465.687 4.321 50 10 JICARM COc1cccc([C@H]2CC(=O)Oc3cc([O-])c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c32)c1OC ZINC000096114313 569733466 /nfs/dbraw/zinc/73/34/66/569733466.db2.gz BEBKDZODXNFLFY-CQSZACIVSA-N -1 0 476.437 4.035 50 10 biogenic JICARM COC(=O)c1c2c(sc1NC=C1C(=O)[N-]C(=S)N(c3ccc(C)c(Cl)c3)C1=O)CCCC2 ZINC000103748727 569837690 /nfs/dbraw/zinc/83/76/90/569837690.db2.gz DPUDRYQLBGTUEY-UVTDQMKNSA-N -1 0 490.006 4.119 50 10 JICARM O=C(Oc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc1)c1ccc(Cl)cc1 ZINC000001118876 194032079 /nfs/dbraw/zinc/03/20/79/194032079.db2.gz AUMYVXBFQUODFI-MOSHPQCFSA-N -1 0 464.836 4.365 50 10 JICARM COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCC(=O)[O-])C2=O)cc1 ZINC000002435133 194161011 /nfs/dbraw/zinc/16/10/11/194161011.db2.gz TXNNPVIOMIDAJM-CPNJWEJPSA-N -1 0 465.556 4.224 50 10 JICARM O=C1[N-]C(=O)N(Cc2ccccc2)C(=O)/C1=C/c1ccc(-c2ccc(Br)cc2)o1 ZINC000096265822 130003783 /nfs/dbraw/zinc/00/37/83/130003783.db2.gz BZXKQUXSLDKDFX-LDADJPATSA-N -1 0 451.276 4.371 50 10 JICARM CCOc1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1Br ZINC000016156287 520847558 /nfs/dbraw/zinc/84/75/58/520847558.db2.gz SPJHNOVWWDXISM-NTEUORMPSA-N -1 0 460.240 4.263 50 10 JICARM COc1ccc(/C=C2/C(=O)[N-]C(=O)N(C3CCCCC3)C2=O)cc1COc1ccc(NC(C)=O)cc1 ZINC000013775203 523408562 /nfs/dbraw/zinc/40/85/62/523408562.db2.gz WZIYZGZNBWDHBF-HAHDFKILSA-N -1 0 491.544 4.027 50 10 JICARM COc1ccc(/C=C2\C(=O)[N-]C(=O)N(C3CCCCC3)C2=O)cc1CSc1ccccn1 ZINC000008974464 523416414 /nfs/dbraw/zinc/41/64/14/523416414.db2.gz ZZVABNJVZZBNPX-XMHGGMMESA-N -1 0 451.548 4.177 50 10 JICARM COc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Br)c3)C2=O)c2ccccc12 ZINC000001186762 523417435 /nfs/dbraw/zinc/41/74/35/523417435.db2.gz KQXXYKDFIDJQRT-WOJGMQOQSA-N -1 0 451.276 4.277 50 10 JICARM CCOC(=O)c1ccc(-n2c(C)cc(/C=C3/C(=O)[N-]C(=S)N(c4ccc(C)cc4)C3=O)c2C)cc1 ZINC000000843477 553794310 /nfs/dbraw/zinc/79/43/10/553794310.db2.gz IUKGFUMTTYTEKJ-HAHDFKILSA-N -1 0 487.581 4.411 50 10 JICARM O=C(Oc1cccc(/C=C2/C(=O)[N-]N(c3ccc(Br)cc3)C2=O)c1)c1cccs1 ZINC000001167878 553921506 /nfs/dbraw/zinc/92/15/06/553921506.db2.gz AXQKUDMDHTZCOL-ATVHPVEESA-N -1 0 469.316 4.191 50 10 JICARM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccn3-c3ccc(Br)cc3)C2=O)cc1 ZINC000002156129 554072701 /nfs/dbraw/zinc/07/27/01/554072701.db2.gz ZWUXUUHVAPUKTA-CPNJWEJPSA-N -1 0 450.292 4.215 50 10 JICARM COc1ccc(S(=O)(=O)Nc2cc(C(C)C)c([O-])c(S(=O)(=O)c3ccccc3)c2)cc1 ZINC000002503799 554230021 /nfs/dbraw/zinc/23/00/21/554230021.db2.gz RZPAJFKSRQKNPR-UHFFFAOYSA-N -1 0 461.561 4.158 50 10 JICARM COc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3cccc(C(=O)[O-])c3)C2=O)cc1OC ZINC000008819462 554704989 /nfs/dbraw/zinc/70/49/89/554704989.db2.gz LALCDJCLSWCKCF-UNOMPAQXSA-N -1 0 486.571 4.022 50 10 JICARM O=C1[N-]C(=O)N(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)C(=O)/C1=C\c1ccc(O)c(O)c1 ZINC000009144572 554936066 /nfs/dbraw/zinc/93/60/66/554936066.db2.gz KDMZNDVUKZAWNE-FBHDLOMBSA-N -1 0 458.514 4.232 50 10 JICARM CCOc1ccc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)cc1OCC ZINC000009323939 555096976 /nfs/dbraw/zinc/09/69/76/555096976.db2.gz KQLDTTUIDNGALF-WJDWOHSUSA-N -1 0 475.364 4.078 50 10 JICARM Cc1ccc(OCCCOc2ccc(/C=C3/C(=O)[N-]C(=O)N(Cc4ccco4)C3=O)cc2)c(C)c1 ZINC000013661386 555556575 /nfs/dbraw/zinc/55/65/75/555556575.db2.gz DDRZBPSIXBKLAJ-KQWNVCNZSA-N -1 0 474.513 4.406 50 10 JICARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccn3CCOc3ccc(Cl)cc3)C2=O)cc1 ZINC000013685634 555578861 /nfs/dbraw/zinc/57/88/61/555578861.db2.gz YDAYPSCWJWRGGU-JWGURIENSA-N -1 0 463.921 4.449 50 10 JICARM COc1ccc(OCCOc2ccc(C)c(C)c2)c(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)c1 ZINC000013897107 555644191 /nfs/dbraw/zinc/64/41/91/555644191.db2.gz JXUUKQHKZFQOHY-JJIBRWJFSA-N -1 0 458.514 4.231 50 10 JICARM CCOc1cc(/C=C2\C(=O)N(c3ccc(C(=O)[O-])cc3)N=C2C)c(Br)cc1OC(C)=O ZINC000013914929 555646672 /nfs/dbraw/zinc/64/66/72/555646672.db2.gz QSSMKXATUSMGIN-MFOYZWKCSA-N -1 0 487.306 4.277 50 10 JICARM COc1ccc(CCNC(=O)c2c[n-]n3c2nc(C)c(Cc2ccc(F)cc2Cl)c3=O)cc1OC ZINC000020136955 555660730 /nfs/dbraw/zinc/66/07/30/555660730.db2.gz DZJHDLBXUNPXIO-UHFFFAOYSA-N -1 0 498.942 4.116 50 10 JICARM CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(OCc4ccccc4)cc3)C2=O)ccc1O ZINC000022239188 555894841 /nfs/dbraw/zinc/89/48/41/555894841.db2.gz GQDXOWRJRFIUBD-KGENOOAVSA-N -1 0 458.470 4.036 50 10 JICARM COc1cc(OC)c([N+](=O)[O-])cc1C=C1C(=O)[N-]C(=S)N(c2cccc(Br)c2)C1=O ZINC000015723329 555958428 /nfs/dbraw/zinc/95/84/28/555958428.db2.gz ZTVCNWIXNRLIGJ-MLPAPPSSSA-N -1 0 492.307 4.046 50 10 JICARM CCOc1cc(Br)c(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC ZINC000015745873 555984023 /nfs/dbraw/zinc/98/40/23/555984023.db2.gz SEZRUIQOQZXQRE-RIYZIHGNSA-N -1 0 479.714 4.176 50 10 JICARM Cc1c(/C=C2/C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)c2ccccc2n1Cc1ccc(F)cc1 ZINC000015800066 556008430 /nfs/dbraw/zinc/00/84/30/556008430.db2.gz OQFVVZVUMJCPFR-XKZIYDEJSA-N -1 0 457.461 4.392 50 10 JICARM COc1ccc(N2CCN([C@H](c3sc4nc(C)nn4c3[O-])c3cccc(Cl)c3)CC2)cc1 ZINC000023157798 556026267 /nfs/dbraw/zinc/02/62/67/556026267.db2.gz DJYFBEFIVFORSY-FQEVSTJZSA-N -1 0 469.998 4.378 50 10 JICARM CCOc1cc(Br)c(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C)cc3C)C2=O)cc1OC ZINC000017299951 556253364 /nfs/dbraw/zinc/25/33/64/556253364.db2.gz AQPQFCAHNOCDOQ-OQLLNIDSSA-N -1 0 489.391 4.305 50 10 JICARM COc1ccc(N2CCN(C(=O)c3oc4ccccc4c3[N-]C(=O)c3ccc([N+](=O)[O-])o3)CC2)cc1 ZINC000065329806 569674947 /nfs/dbraw/zinc/67/49/47/569674947.db2.gz ULRKNZRFGIAQMF-UHFFFAOYSA-N -1 0 490.472 4.157 50 10 JICARM COC(=O)C[C@H](c1ccc(-n2cccn2)cc1)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096221458 569738876 /nfs/dbraw/zinc/73/88/76/569738876.db2.gz DTYKDTXZLXJECB-LJQANCHMSA-N -1 0 498.491 4.458 50 10 biogenic JICARM COC(=O)C[C@@H](c1cccc(OC)c1OC)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096222360 569739413 /nfs/dbraw/zinc/73/94/13/569739413.db2.gz KBKADLOOGWIJBI-INIZCTEOSA-N -1 0 492.480 4.289 50 10 biogenic JICARM COC(=O)C[C@@H](c1ccc(OC)c(OC)c1)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096222450 569739663 /nfs/dbraw/zinc/73/96/63/569739663.db2.gz HHDAYFGITBRTST-INIZCTEOSA-N -1 0 492.480 4.289 50 10 biogenic JICARM CCOC(=O)COc1c(Cl)cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)cc1OC ZINC000001053337 194010702 /nfs/dbraw/zinc/01/07/02/194010702.db2.gz UQFDJRKYVULKEY-RQZCQDPDSA-N -1 0 486.908 4.414 50 10 JICARM CCOc1ccc(/C=C2/SC(=S)N(CCC(=O)Nc3ccccc3C(=O)[O-])C2=O)cc1 ZINC000001792644 194141402 /nfs/dbraw/zinc/14/14/02/194141402.db2.gz FQGAOUZLMHHXJR-QGOAFFKASA-N -1 0 456.545 4.014 50 10 JICARM CCOc1cccc(N2C(=O)/C(=C\c3ccc(-c4ccccc4[N+](=O)[O-])o3)C(=O)[N-]C2=S)c1 ZINC000009311353 194684958 /nfs/dbraw/zinc/68/49/58/194684958.db2.gz JSYZXVVNVOMYKU-AQTBWJFISA-N -1 0 463.471 4.085 50 10 JICARM CC(=O)N(c1nc(/C=C2\SC(=S)N(CCCC(=O)[O-])C2=O)cs1)c1ccccc1F ZINC000012813048 195145221 /nfs/dbraw/zinc/14/52/21/195145221.db2.gz VJSBTBWJMYQUSA-DHDCSXOGSA-N -1 0 465.553 4.033 50 10 JICARM CCOc1c(Br)cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)cc1OC ZINC000001197388 520590140 /nfs/dbraw/zinc/59/01/40/520590140.db2.gz PQHZWVQVQQGTCC-RIYZIHGNSA-N -1 0 495.782 4.341 50 10 JICARM COc1cc(C=C2C(=O)[N-]C(=S)N(c3cccc(Br)c3)C2=O)c([N+](=O)[O-])cc1OC ZINC000001203571 521945653 /nfs/dbraw/zinc/94/56/53/521945653.db2.gz HTWKYIHNCAYVPW-AWNIVKPZSA-N -1 0 492.307 4.046 50 10 JICARM COC(=O)Cn1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C)c(Cl)c3)C2=O)c2ccccc21 ZINC000001161179 523390862 /nfs/dbraw/zinc/39/08/62/523390862.db2.gz YXJTWAQSDLMDRK-RQZCQDPDSA-N -1 0 451.866 4.283 50 10 JICARM COc1ccc(N2CCN([C@H](c3sc4nc(C)nn4c3[O-])c3ccc(F)c(F)c3)CC2)cc1 ZINC000022627331 524435264 /nfs/dbraw/zinc/43/52/64/524435264.db2.gz BPHCYPUDESBULI-FQEVSTJZSA-N -1 0 471.533 4.003 50 10 JICARM COc1ccc(N2CCN([C@H](c3sc4nc(C)nn4c3[O-])c3ccccc3Cl)CC2)cc1 ZINC000022627316 524435332 /nfs/dbraw/zinc/43/53/32/524435332.db2.gz NGILOHNASRMLCU-FQEVSTJZSA-N -1 0 469.998 4.378 50 10 JICARM O=C1[N-]C(=S)N(c2cccc(Br)c2)C(=O)/C1=C\c1cccn1-c1ccccc1 ZINC000000693967 553759606 /nfs/dbraw/zinc/75/96/06/553759606.db2.gz KCDMMEJWVNWSJU-AQTBWJFISA-N -1 0 452.333 4.071 50 10 JICARM O=C1[N-]C(=S)N(c2ccc(Br)cc2)C(=O)/C1=C/c1cccn1-c1ccccc1 ZINC000000693796 553759646 /nfs/dbraw/zinc/75/96/46/553759646.db2.gz QPIYHPLJAJBGIG-QGOAFFKASA-N -1 0 452.333 4.071 50 10 JICARM O=C1[N-]C(=O)N(Cc2ccco2)C(=O)/C1=C\c1cccn1CCOc1ccc(Cl)cc1Cl ZINC000009076192 554887641 /nfs/dbraw/zinc/88/76/41/554887641.db2.gz BRKAYXRUDKSWPB-ATVHPVEESA-N -1 0 474.300 4.129 50 10 JICARM Cc1cccc(NC(=O)Cn2cc(/C=C3\C(=O)[N-]C(=O)N(c4ccc(F)cc4)C3=O)c3ccccc32)c1 ZINC000009260033 555034344 /nfs/dbraw/zinc/03/43/44/555034344.db2.gz VTEZQWIOGGWBFG-OEAKJJBVSA-N -1 0 496.498 4.394 50 10 JICARM COC(=O)c1ccc(-c2ccc(/C=C3\C(=O)[N-]C(=S)N(c4cccc(C)c4C)C3=O)o2)cc1 ZINC000009262688 555037528 /nfs/dbraw/zinc/03/75/28/555037528.db2.gz CPESSIUMSXSSAL-CPNJWEJPSA-N -1 0 460.511 4.181 50 10 JICARM COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)ccc1OCCOc1ccccc1 ZINC000009434547 555205438 /nfs/dbraw/zinc/20/54/38/555205438.db2.gz SJOADYSMXYTCDA-JWGURIENSA-N -1 0 472.497 4.128 50 10 JICARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(Cc4ccc([N+](=O)[O-])cc4)c4ccccc34)C2=O)cc1 ZINC000009680370 555408201 /nfs/dbraw/zinc/40/82/01/555408201.db2.gz GTZPBWRGYMWEIK-UCQKPKSFSA-N -1 0 496.479 4.273 50 10 JICARM O=C1[N-]C(=O)N(Cc2ccco2)C(=O)C1=Cc1cccn1CCOc1ccc(Br)cc1 ZINC000013941810 555652623 /nfs/dbraw/zinc/65/26/23/555652623.db2.gz YIRYGXFVXCRCRU-CPNJWEJPSA-N -1 0 484.306 4.425 50 10 JICARM CCOc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)cc1Cl ZINC000022185086 555882529 /nfs/dbraw/zinc/88/25/29/555882529.db2.gz KSILZXSCXSWNLT-NTEUORMPSA-N -1 0 465.756 4.333 50 10 JICARM COc1cc(/C=C2/SC(=S)N([C@@H](CC(=O)[O-])c3ccccc3)C2=O)cc(OC)c1OC ZINC000012032237 555887093 /nfs/dbraw/zinc/88/70/93/555887093.db2.gz BPAHTSLPFSGIOL-LZNAANCOSA-N -1 0 459.545 4.130 50 10 JICARM CCc1nc2sc([C@@H](c3ccccc3F)N3CCN(c4ccc(OC)cc4)CC3)c([O-])n2n1 ZINC000022854959 555962176 /nfs/dbraw/zinc/96/21/76/555962176.db2.gz SVBKCWUQWGKZHS-OAQYLSRUSA-N -1 0 467.570 4.118 50 10 JICARM CCCOC(=O)c1cc(NC=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)ccc1Cl ZINC000027489181 556280507 /nfs/dbraw/zinc/28/05/07/556280507.db2.gz DMYUXZXNCLFYAS-WJDWOHSUSA-N -1 0 462.289 4.139 50 10 JICARM Cc1ccc(OCCOc2ccc([N+](=O)[O-])cc2/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)cc1C ZINC000027531738 556292052 /nfs/dbraw/zinc/29/20/52/556292052.db2.gz AKKDHDQZOPVRLQ-XQNSMLJCSA-N -1 0 473.485 4.131 50 10 JICARM CCOc1c(Br)cc(/C=C2\C(=O)N(c3ccc(C(=O)[O-])cc3)N=C2C)cc1OC ZINC000032099609 556416260 /nfs/dbraw/zinc/41/62/60/556416260.db2.gz HXFIJPXEZDXMFI-SXGWCWSVSA-N -1 0 459.296 4.361 50 10 JICARM COc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)ccc1OCCCOc1ccc(C)cc1 ZINC000008453159 569591335 /nfs/dbraw/zinc/59/13/35/569591335.db2.gz APZFQOFLTWJPLF-HAVVHWLPSA-N -1 0 458.514 4.313 50 10 JICARM COC(=O)C[C@@H](c1cccc(Cl)c1)c1c(=O)cc([O-])c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000096115864 569734935 /nfs/dbraw/zinc/73/49/35/569734935.db2.gz NMFAAGUESLUYQZ-AWEZNQCLSA-N -1 0 498.871 4.336 50 10 biogenic JICARM COC(=O)C[C@H](c1ccc2c(c1)OCO2)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096221095 569738495 /nfs/dbraw/zinc/73/84/95/569738495.db2.gz FDKMJGFXLYHKAK-OAHLLOKOSA-N -1 0 476.437 4.001 50 10 biogenic JICARM COC(=O)C[C@H](c1ccccc1OC)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096222375 569739422 /nfs/dbraw/zinc/73/94/22/569739422.db2.gz ZBBBEYSVHPWXAR-MRXNPFEDSA-N -1 0 462.454 4.280 50 10 biogenic JICARM COC(=O)C[C@H](c1cccc(OC)c1OC)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096222358 569739542 /nfs/dbraw/zinc/73/95/42/569739542.db2.gz KBKADLOOGWIJBI-MRXNPFEDSA-N -1 0 492.480 4.289 50 10 biogenic JICARM Cc1c(NC=C2C(=O)[N-]C(=O)N(c3cccc4ccccc43)C2=O)c(=O)n(-c2ccccc2)n1C ZINC000102483327 569813489 /nfs/dbraw/zinc/81/34/89/569813489.db2.gz XULKTZGVMCOPRK-HKWRFOASSA-N -1 0 467.485 4.057 50 10 JICARM COc1cc(C2=NN3[C@H](C2)c2ccccc2O[C@H]3c2ccc(OC)c(OC)c2C(=O)[O-])ccc1O ZINC000102689755 569815895 /nfs/dbraw/zinc/81/58/95/569815895.db2.gz KRGDBXOQMXCFIO-CJAUYULYSA-N -1 0 476.485 4.359 50 10 JICARM COc1ccc2c(c1)C=C[C@@H]1N2[C@H](C(C)=O)[C@H](C(=O)c2ccccc2F)[C@@]12C(=O)Nc1ccccc12 ZINC000245312004 570063600 /nfs/dbraw/zinc/06/36/00/570063600.db2.gz RQHRUNVIBHBZCX-OSSDZZHWSA-N -1 0 482.511 4.397 50 10 JICARM COc1ccc(-n2c(C)cc(/C=C3/C(=O)[N-]C(=O)N(c4cccc(Cl)c4)C3=O)c2C)c([N+](=O)[O-])c1 ZINC000001126216 194036275 /nfs/dbraw/zinc/03/62/75/194036275.db2.gz AIVKDKUCQTWQHN-GRSHGNNSSA-N -1 0 494.891 4.331 50 10 JICARM O=C1[N-]N(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000001213786 194071930 /nfs/dbraw/zinc/07/19/30/194071930.db2.gz OYFFXKVLLSVZJH-BOPFTXTBSA-N -1 0 454.236 4.079 50 10 JICARM Cc1c(/C=C2/C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)c2ccccc2n1Cc1ccccc1F ZINC000012631176 195063466 /nfs/dbraw/zinc/06/34/66/195063466.db2.gz IPYTUGIPQDXPOE-BKUYFWCQSA-N -1 0 457.461 4.392 50 10 JICARM CCc1ccccc1N1C(=O)[N-]C(=O)C(=Cc2ccc(Oc3ccc([N+](=O)[O-])cn3)cc2)C1=O ZINC000001194224 521853591 /nfs/dbraw/zinc/85/35/91/521853591.db2.gz LHDBDXKUSTXMDI-CPNJWEJPSA-N -1 0 458.430 4.011 50 10 JICARM COc1cc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(OC)c(OC)c2C(=O)[O-])ccc1O ZINC000035999981 522307837 /nfs/dbraw/zinc/30/78/37/522307837.db2.gz KRGDBXOQMXCFIO-BVZFJXPGSA-N -1 0 476.485 4.359 50 10 JICARM COc1cc(N2CCOCC2)ccc1C=C1C(=O)[N-]C(=S)N(c2ccc(C)c(Cl)c2)C1=O ZINC000033314302 522635457 /nfs/dbraw/zinc/63/54/57/522635457.db2.gz FPWRGHLHRJGXIE-WQRHYEAKSA-N -1 0 471.966 4.165 50 10 JICARM Cc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)c(C)n1-c1ccc2ncccc2c1 ZINC000016268499 526088456 /nfs/dbraw/zinc/08/84/56/526088456.db2.gz IWBKFIBTWUQSNG-MTJSOVHGSA-N -1 0 480.480 4.037 50 10 JICARM Cc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)c(C)n1-c1ccc(O)cc1 ZINC000001172863 526091464 /nfs/dbraw/zinc/09/14/64/526091464.db2.gz YRYWOLLJBJBQBM-UDWIEESQSA-N -1 0 480.318 4.229 50 10 JICARM O=C(NC[C@@H]1CCCO1)c1c([N-]S(=O)(=O)c2ccc3ccccc3c2)sc2c1CCCC2 ZINC000006147286 526519771 /nfs/dbraw/zinc/51/97/71/526519771.db2.gz LWCNGMBMEMNZCR-SFHVURJKSA-N -1 0 470.616 4.490 50 10 JICARM O=C1[N-]N(c2ccccc2)C(=O)/C1=C\c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1 ZINC000016488514 527082451 /nfs/dbraw/zinc/08/24/51/527082451.db2.gz UAHIBZLTAKUCLP-WJDWOHSUSA-N -1 0 454.236 4.079 50 10 JICARM COc1ccc2ccccc2c1/C=C1/C(=O)[N-]C(=S)N(c2ccc(Br)cc2)C1=O ZINC000000665079 553741718 /nfs/dbraw/zinc/74/17/18/553741718.db2.gz FXWBWWZNMNDZAV-PDGQHHTCSA-N -1 0 467.344 4.442 50 10 JICARM O=C(COc1ccccc1/C=C1/C(=O)[N-]C(=O)N(c2cccc(Cl)c2)C1=O)Nc1ccccc1 ZINC000000671205 553745304 /nfs/dbraw/zinc/74/53/04/553745304.db2.gz ARXKZHWFGPARAF-MOSHPQCFSA-N -1 0 475.888 4.024 50 10 JICARM Cc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)c(C)n1-c1ccc([N+](=O)[O-])cc1 ZINC000000843231 553793900 /nfs/dbraw/zinc/79/39/00/553793900.db2.gz BLVOPNHVKDDGJN-NDENLUEZSA-N -1 0 464.865 4.322 50 10 JICARM Cc1cc(Br)ccc1N1C(=O)/C(=C/c2ccc(O)c(Br)c2)C(=O)[N-]C1=S ZINC000000970877 553887209 /nfs/dbraw/zinc/88/72/09/553887209.db2.gz DTZOLYXQXLHEBW-KPKJPENVSA-N -1 0 496.180 4.057 50 10 JICARM COc1ccc(/C=C2/SC(=S)N(CCCC(=O)Nc3ccccc3C(=O)[O-])C2=O)cc1 ZINC000002056419 554013813 /nfs/dbraw/zinc/01/38/13/554013813.db2.gz AGGLAQXCYIWOSQ-QGOAFFKASA-N -1 0 456.545 4.014 50 10 JICARM O=C1[N-]C(=O)N(c2ccc(F)cc2)C(=O)/C1=C\c1cccn1CCOc1ccc(Cl)cc1 ZINC000002223165 554101887 /nfs/dbraw/zinc/10/18/87/554101887.db2.gz DADURGUFSQRFMQ-ZHZULCJRSA-N -1 0 453.857 4.026 50 10 JICARM CCOc1ccc(OCC)c(N2C(=O)[N-]C(=O)C(=Cc3ccc(OC)c(OC)c3OC)C2=O)c1 ZINC000002307179 554142593 /nfs/dbraw/zinc/14/25/93/554142593.db2.gz XLIGMGXTFXHRMF-FOWTUZBSSA-N -1 0 470.478 4.017 50 10 JICARM CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3c[nH]c4ccc(Br)cc34)C2=O)cc1 ZINC000002369161 554169467 /nfs/dbraw/zinc/16/94/67/554169467.db2.gz RJSBXFKPQBLEJF-RQZCQDPDSA-N -1 0 454.280 4.200 50 10 JICARM COc1ccc(S(=O)(=O)Nc2c(C)cc([O-])c(S(=O)(=O)c3ccc(Cl)cc3)c2C)cc1 ZINC000002601180 554240155 /nfs/dbraw/zinc/24/01/55/554240155.db2.gz DIDMDNMAQKXASF-UHFFFAOYSA-N -1 0 481.979 4.305 50 10 JICARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4ccc([N+](=O)[O-])cc4Cl)o3)C2=O)cc1 ZINC000006645258 554557430 /nfs/dbraw/zinc/55/74/30/554557430.db2.gz DSBZNOZRPWLNBB-BOPFTXTBSA-N -1 0 467.821 4.183 50 10 JICARM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccc(OCc4ccc([N+](=O)[O-])cc4)c3)C2=O)cc1C ZINC000006858436 554558937 /nfs/dbraw/zinc/55/89/37/554558937.db2.gz LBECLQROHCCHTM-UCQKPKSFSA-N -1 0 471.469 4.457 50 10 JICARM CCOc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)ccc1OCCOc1ccccc1OC ZINC000009007583 554860686 /nfs/dbraw/zinc/86/06/86/554860686.db2.gz AJOLXLUKGMSTDW-HEHNFIMWSA-N -1 0 474.513 4.013 50 10 JICARM Cc1cc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)c(C)n1-c1ccc(Br)cc1 ZINC000009311748 555088336 /nfs/dbraw/zinc/08/83/36/555088336.db2.gz DUXWOUSSUPYMHS-OVCLIPMQSA-N -1 0 451.367 4.142 50 10 JICARM Cc1cc(C)cc(N2C(=O)/C(=C/c3ccc(Oc4ccc([N+](=O)[O-])cn4)cc3)C(=O)[N-]C2=S)c1 ZINC000009462803 555231966 /nfs/dbraw/zinc/23/19/66/555231966.db2.gz WEJFVFNDRUODML-UDWIEESQSA-N -1 0 474.498 4.230 50 10 JICARM COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCC(=O)[O-])C2=O)cc1 ZINC000013343405 555376716 /nfs/dbraw/zinc/37/67/16/555376716.db2.gz TXNNPVIOMIDAJM-UYRXBGFRSA-N -1 0 465.556 4.224 50 10 JICARM CCOC(=O)c1ccc(-n2c(C)cc(/C=C3\C(=O)[N-]C(=O)N(c4ccc(F)cc4)C3=O)c2C)cc1 ZINC000013552543 555492746 /nfs/dbraw/zinc/49/27/46/555492746.db2.gz ZUBLSBWGELJMRJ-HYARGMPZSA-N -1 0 475.476 4.076 50 10 JICARM O=C(Cn1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3)C2=O)c2ccccc21)Nc1ccccc1 ZINC000013571212 555509683 /nfs/dbraw/zinc/50/96/83/555509683.db2.gz HJKZPYIZQLCQOV-PXLXIMEGSA-N -1 0 480.549 4.111 50 10 JICARM CCOc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Cl)c3)C2=O)cc(Br)c1OC ZINC000022034072 555864856 /nfs/dbraw/zinc/86/48/56/555864856.db2.gz PIQOYCQEVGDNJV-VGOFMYFVSA-N -1 0 495.782 4.341 50 10 JICARM Cc1[n-]n(-c2ccc(F)cc2)c(=O)c1C=Nc1ncc(Br)cc1Br ZINC000017130569 556220902 /nfs/dbraw/zinc/22/09/02/556220902.db2.gz CKRJMSROAZTNRA-JYRVWZFOSA-N -1 0 454.097 4.464 50 10 JICARM CCC(=O)NCCc1c(C=C2C(=O)[N-]C(=O)N(c3ccc(C(C)C)cc3)C2=O)[nH]c2ccccc21 ZINC000017195877 556237974 /nfs/dbraw/zinc/23/79/74/556237974.db2.gz DHRJCOZCWPPSIT-QNGOZBTKSA-N -1 0 472.545 4.231 50 10 JICARM COc1ccc(OC)c(S(=O)(=O)[N-]c2sc3c(c2C(=O)NCCc2ccccc2)CCC3)c1 ZINC000028249706 556326839 /nfs/dbraw/zinc/32/68/39/556326839.db2.gz FTIJVXWVNHCPJQ-UHFFFAOYSA-N -1 0 486.615 4.027 50 10 JICARM COc1cc([C@H]2CC(=O)Oc3c(O)c(=O)c4c([O-])cc(-c5ccccc5)oc-4c32)cc(OC)c1O ZINC000096114651 569733726 /nfs/dbraw/zinc/73/37/26/569733726.db2.gz BAPUNIIVIDZWFI-CQSZACIVSA-N -1 0 476.437 4.035 50 10 biogenic JICARM COc1ccc([C@H]2CC(=O)Oc3cc([O-])c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c32)c(OC)c1 ZINC000096115862 569734905 /nfs/dbraw/zinc/73/49/05/569734905.db2.gz YTVHKTSCFDRXRH-OAHLLOKOSA-N -1 0 476.437 4.035 50 10 biogenic JICARM Cn1c(=O)c([C@@H]2CC(=O)Oc3c(O)c([O-])c4c(=O)cc(-c5ccccc5)oc4c32)cc2ccccc21 ZINC000096116218 569735101 /nfs/dbraw/zinc/73/51/01/569735101.db2.gz YQVGXBNEJFUMAU-INIZCTEOSA-N -1 0 481.460 4.164 50 10 biogenic JICARM COC(=O)C[C@H](c1ccc(OC)cc1)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096222310 569739452 /nfs/dbraw/zinc/73/94/52/569739452.db2.gz WXPMVFXSWJSQHN-QGZVFWFLSA-N -1 0 462.454 4.280 50 10 biogenic JICARM COC(=O)C[C@@H](c1ccc(OC)cc1OC)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096222380 569739470 /nfs/dbraw/zinc/73/94/70/569739470.db2.gz JINQRPWQOXVSIR-KRWDZBQOSA-N -1 0 492.480 4.289 50 10 biogenic JICARM COc1cc(/C=C2/C(=O)N(c3ccccc3Cl)N=C2C)c(Br)cc1OCC(=O)[O-] ZINC000103069932 569832496 /nfs/dbraw/zinc/83/24/96/569832496.db2.gz WIWPXEZXJHXWQD-NTUHNPAUSA-N -1 0 479.714 4.381 50 10 JICARM COc1ccc(-c2c(C)oc3c(ccc([O-])c3C[N@H+]3C[C@H]4C[C@H](Cn5c(=O)cccc54)C3)c2=O)cc1 ZINC000217538845 569880254 /nfs/dbraw/zinc/88/02/54/569880254.db2.gz NRCKMRJQPMCRBH-AZUAARDMSA-N -1 0 484.552 4.264 50 10 JICARM CC(C)C[C@]1(C(=O)[O-])[NH2+][C@H](c2cc(Cl)cc(Cl)c2[O-])[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 ZINC000245237442 570057203 /nfs/dbraw/zinc/05/72/03/570057203.db2.gz ZOZMIIGYXSSJBB-OVCNXMPXSA-N -1 0 477.344 4.019 50 10 JICARM Cc1cc(C=C2C(=O)[N-]C(=O)NC2=O)c(C)n1-c1ccc(OCc2ccc(Br)cc2)cc1 ZINC000001162132 194055702 /nfs/dbraw/zinc/05/57/02/194055702.db2.gz MYWJYDGKTJJQCM-UHFFFAOYSA-N -1 0 494.345 4.185 50 10 JICARM O=C1[N-]C(=O)N(c2ccc3c(c2)OCO3)C(=O)C1=Cc1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1 ZINC000001830065 194147964 /nfs/dbraw/zinc/14/79/64/194147964.db2.gz MLHAUFHHASTRJO-RQZCQDPDSA-N -1 0 474.385 4.018 50 10 JICARM COc1ccc(/C=C2/SC(=S)N(CCCC(=O)Nc3cccc(C(=O)[O-])c3)C2=O)cc1 ZINC000001908765 194155014 /nfs/dbraw/zinc/15/50/14/194155014.db2.gz SFCSSSHJSDHNLU-LDADJPATSA-N -1 0 456.545 4.014 50 10 JICARM COc1cccc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Br)c3)C2=O)c1OC(C)C ZINC000009260402 194642402 /nfs/dbraw/zinc/64/24/02/194642402.db2.gz VGOOBTRGZXHIOR-MHWRWJLKSA-N -1 0 475.364 4.076 50 10 JICARM COc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccccc3)C2=O)ccc1OCc1ccccc1F ZINC000001202098 521946068 /nfs/dbraw/zinc/94/60/68/521946068.db2.gz WINUBEWVBCZFDX-UYRXBGFRSA-N -1 0 462.502 4.245 50 10 JICARM COc1cc(OC)c([C@@H]2CC(c3c(C)cc4oc(=O)c5c(c4c3[O-])CCCC5)=NN2)cc1OC ZINC000012409242 522832273 /nfs/dbraw/zinc/83/22/73/522832273.db2.gz QLHDCDOAVWXHKS-KRWDZBQOSA-N -1 0 464.518 4.150 50 10 JICARM Cc1ccc(Nc2cc(Br)c(N)c3c2C(=O)c2ccccc2C3=O)c(S(=O)(=O)[O-])c1 ZINC000025694153 525321853 /nfs/dbraw/zinc/32/18/53/525321853.db2.gz GQTWYYLBEROHDB-UHFFFAOYSA-N -1 0 487.331 4.105 50 10 JICARM COc1ccc2ccccc2c1/C=C1\C(=O)[N-]C(=O)N(c2cccc(Br)c2)C1=O ZINC000001203347 525651185 /nfs/dbraw/zinc/65/11/85/525651185.db2.gz ADEUYOLVESYYHF-LDADJPATSA-N -1 0 451.276 4.277 50 10 JICARM O=C1[N-]C(=S)N(c2cccc(Cl)c2Cl)C(=O)/C1=C/c1ccc(O)c(Br)c1 ZINC000001172749 527057595 /nfs/dbraw/zinc/05/75/95/527057595.db2.gz ZGAKGMKUEQZBJW-RMKNXTFCSA-N -1 0 472.147 4.293 50 10 JICARM CCN(CC)c1ccc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000000665112 553741692 /nfs/dbraw/zinc/74/16/92/553741692.db2.gz XPFJAYRWCZKAOH-QGOAFFKASA-N -1 0 458.381 4.127 50 10 JICARM CCOC(=O)c1ccc(-c2ccc(/C=C3/C(=O)[N-]C(=O)N(c4cccc(Cl)c4)C3=O)o2)cc1 ZINC000000673270 553746439 /nfs/dbraw/zinc/74/64/39/553746439.db2.gz FXQGWDGVUFWCBW-UYRXBGFRSA-N -1 0 464.861 4.443 50 10 JICARM CN1C(=O)/C(=C/c2ccc(-c3ccc(Cl)c(C(=O)[O-])c3)o2)C(=O)N(c2ccccc2)C1=S ZINC000002155348 554072208 /nfs/dbraw/zinc/07/22/08/554072208.db2.gz HQBDYKKHSISSPK-ATVHPVEESA-N -1 0 466.902 4.472 50 10 JICARM COc1ccc(OC)c(N2C(=O)[N-]C(=O)C(=Cc3cc(C)n(-c4ccc(F)cc4)c3C)C2=O)c1 ZINC000002394263 554181421 /nfs/dbraw/zinc/18/14/21/554181421.db2.gz WHMMIYUIVFHMCS-NDENLUEZSA-N -1 0 463.465 4.121 50 10 JICARM Cc1c(/C=C2/C(=O)[N-]C(=S)N(c3ccc(Br)cc3C)C2=O)c2ccccc2n1C ZINC000006430139 554535908 /nfs/dbraw/zinc/53/59/08/554535908.db2.gz WDVPKCGIHINDOL-BOPFTXTBSA-N -1 0 468.376 4.389 50 10 JICARM CSCC[C@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)SC1=S ZINC000008818957 554703242 /nfs/dbraw/zinc/70/32/42/554703242.db2.gz PROUAIIWSWQTHQ-DWKHYPNZSA-N -1 0 464.546 4.262 50 10 JICARM Cc1cccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)c(Br)o3)C2=O)c1C ZINC000009136410 554932615 /nfs/dbraw/zinc/93/26/15/554932615.db2.gz VFQQQKFKVWHFNC-IZZDOVSWSA-N -1 0 468.101 4.088 50 10 JICARM CCOc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)ccc1OCCCOc1ccccc1 ZINC000009144638 554936353 /nfs/dbraw/zinc/93/63/53/554936353.db2.gz ONLLWLZUNZAOQR-PTGBLXJZSA-N -1 0 458.514 4.395 50 10 JICARM COc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3)C2=O)ccc1OCc1cccc(F)c1 ZINC000009295821 555072053 /nfs/dbraw/zinc/07/20/53/555072053.db2.gz QPOXUVDTMUHFSP-DEDYPNTBSA-N -1 0 462.502 4.245 50 10 JICARM Cc1cc(Br)ccc1N1C(=O)/C(=C\c2cccn2-c2ccccc2)C(=O)[N-]C1=S ZINC000009311804 555088289 /nfs/dbraw/zinc/08/82/89/555088289.db2.gz FRWAKJRUWHBCMQ-AQTBWJFISA-N -1 0 466.360 4.380 50 10 JICARM COc1ccc(N2C(=O)/C(=C/c3cccn3-c3ccc4ccccc4c3)C(=O)[N-]C2=S)cc1 ZINC000009493458 555275496 /nfs/dbraw/zinc/27/54/96/555275496.db2.gz UFYRWPJDJWZWTQ-XQNSMLJCSA-N -1 0 453.523 4.470 50 10 JICARM COc1cc(/C=C2\SC(=S)N(CCCCCC(=O)[O-])C2=O)cc(Br)c1O ZINC000013149677 555353592 /nfs/dbraw/zinc/35/35/92/555353592.db2.gz OJBSIOJULVXBBJ-LCYFTJDESA-N -1 0 460.371 4.010 50 10 JICARM CCOc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3ccc(C(=O)[O-])cc3)C2=O)cc1 ZINC000013424545 555398601 /nfs/dbraw/zinc/39/86/01/555398601.db2.gz RPSCHYBLUOUJPD-AQTBWJFISA-N -1 0 456.545 4.014 50 10 JICARM CCCOc1ccc(CN2C(=O)[N-]C(=O)C(=Cc3ccc(OC)c(OC)c3)C2=O)cc1OC ZINC000009763310 555488675 /nfs/dbraw/zinc/48/86/75/555488675.db2.gz SYPZDBBOCLYZAV-GZTJUZNOSA-N -1 0 454.479 4.004 50 10 JICARM CCc1nc2sc([C@@H](c3ccc(C)cc3)N3CCN(c4ccc(OC)cc4)CC3)c([O-])n2n1 ZINC000022854977 555962075 /nfs/dbraw/zinc/96/20/75/555962075.db2.gz QCVCOQRQJBODJQ-JOCHJYFZSA-N -1 0 463.607 4.287 50 10 JICARM O=C(NCc1ccccc1)c1cc2ccccc2c(CN2CCN(C(=O)c3cccs3)CC2)c1[O-] ZINC000013110245 556311635 /nfs/dbraw/zinc/31/16/35/556311635.db2.gz TWPMOVFTPZBASY-UHFFFAOYSA-N -1 0 485.609 4.495 50 10 JICARM CCOc1ccccc1Oc1c(=O)c2ccc([O-])c(CN3CCN(C)CC3)c2oc1C(F)(F)F ZINC000019793184 556372630 /nfs/dbraw/zinc/37/26/30/556372630.db2.gz AIHOFNGYHSQOQV-UHFFFAOYSA-N -1 0 478.467 4.456 50 10 JICARM COc1ccc(N2CCN(c3cc(C(=O)[O-])c4cc(NC(=O)C5CCC5)ccc4n3)CC2)cc1 ZINC000033010423 569616868 /nfs/dbraw/zinc/61/68/68/569616868.db2.gz POHMQABMEDFDIR-UHFFFAOYSA-N -1 0 460.534 4.007 50 10 JICARM COc1ccc(-c2c3oc4c(ccc(O)c4[O-])c3nc3c2c(=O)[nH]n3C(C)C)c(OC)c1OC ZINC000085875835 569715959 /nfs/dbraw/zinc/71/59/59/569715959.db2.gz CIJAIKYAZGSGMR-UHFFFAOYSA-N -1 0 465.462 4.309 50 10 biogenic JICARM COc1cccc([C@@H]2CC(=O)Oc3c(O)c([O-])c4c(=O)cc(-c5ccccc5)oc4c32)c1OC ZINC000096114134 569733263 /nfs/dbraw/zinc/73/32/63/569733263.db2.gz IXKURLIOXAABTK-HNNXBMFYSA-N -1 0 460.438 4.329 50 10 biogenic JICARM CSc1ccc([C@@H]2CC(=O)Oc3cc([O-])c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1 ZINC000096222404 569739509 /nfs/dbraw/zinc/73/95/09/569739509.db2.gz QMFRTCFODFGHMX-AWEZNQCLSA-N -1 0 478.478 4.445 50 10 biogenic JICARM COC(=O)C[C@@H](c1cccc([N+](=O)[O-])c1)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096222663 569739617 /nfs/dbraw/zinc/73/96/17/569739617.db2.gz WULVCMBKWARNRP-INIZCTEOSA-N -1 0 477.425 4.180 50 10 biogenic JICARM O=C1NC(=S)N(Cc2ccccc2)C(=O)C1=CNCCC(c1ccccc1)c1ccccc1 ZINC000101059251 569780648 /nfs/dbraw/zinc/78/06/48/569780648.db2.gz IWFIPBSUPFIDSU-MOHJPFBDSA-N -1 0 455.583 4.126 50 10 JICARM CC(=O)Nc1ccc(N=Cc2c(C)[n-]n(-c3ccc(Br)cc3)c2=O)c([N+](=O)[O-])c1 ZINC000101113823 569783307 /nfs/dbraw/zinc/78/33/07/569783307.db2.gz SDKQVFBSCFHRGD-MHWRWJLKSA-N -1 0 458.272 4.034 50 10 JICARM CC(C)CCN1C(=O)c2ccc(C(=O)Nc3ccc(Br)cc3C(=O)[O-])cc2C1=O ZINC000002304051 194159502 /nfs/dbraw/zinc/15/95/02/194159502.db2.gz BUYOVLGRFBVVTM-UHFFFAOYSA-N -1 0 459.296 4.042 50 10 JICARM COc1ccc(S(=O)(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)c(C)c(C)c2[O-])cc1 ZINC000002601179 194162367 /nfs/dbraw/zinc/16/23/67/194162367.db2.gz HWTDFMXMFBHMJX-UHFFFAOYSA-N -1 0 481.979 4.305 50 10 JICARM O=C1[N-]C(=S)N(c2ccc(Cl)c(Cl)c2)C(=O)C1=CNCCc1ccc(Cl)cc1 ZINC000102908553 130384565 /nfs/dbraw/zinc/38/45/65/130384565.db2.gz MSWUTRDQNWTQTB-UVTDQMKNSA-N -1 0 454.766 4.111 50 10 JICARM CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CC(=O)[O-])C2=O)cc1 ZINC000019800505 520822470 /nfs/dbraw/zinc/82/24/70/520822470.db2.gz WYEINLMBESGJRJ-XDHOZWIPSA-N -1 0 465.556 4.224 50 10 JICARM CN(C)c1ccc([C@@H]2CC(c3ccc(Br)cc3)=NN2C(=O)CCCC(=O)[O-])cc1 ZINC000004133256 522244122 /nfs/dbraw/zinc/24/41/22/522244122.db2.gz SXBBNSRVTDGZKW-FQEVSTJZSA-N -1 0 458.356 4.448 50 10 JICARM COc1ccc(N2CCN(C(=O)c3ccc(Cl)c(S(=O)(=O)[N-]c4ccccc4)c3)CC2)cc1 ZINC000016217051 524419398 /nfs/dbraw/zinc/41/93/98/524419398.db2.gz XSGCFVDEFRHLKG-UHFFFAOYSA-N -1 0 485.993 4.112 50 10 JICARM Cc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)c(C)n1-c1ccc(O)cc1 ZINC000016268436 526089577 /nfs/dbraw/zinc/08/95/77/526089577.db2.gz XXCFFPPWZWLEIH-NDENLUEZSA-N -1 0 496.386 4.394 50 10 JICARM O=C(CCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)Nc1cc([N+](=O)[O-])ccc1[O-] ZINC000036084509 526475778 /nfs/dbraw/zinc/47/57/78/526475778.db2.gz JNBQEJNUKABFIQ-SXGWCWSVSA-N -1 0 463.924 4.184 50 10 JICARM O=C1[N-]C(=S)N(c2ccccc2)C(=O)/C1=C\c1cccn1-c1ccc(Br)cc1 ZINC000015012531 527057083 /nfs/dbraw/zinc/05/70/83/527057083.db2.gz BOGIPQNHQNZWSZ-AQTBWJFISA-N -1 0 452.333 4.071 50 10 JICARM Cc1cc(NS(=O)(=O)c2ccc(Cl)cc2)c(C)c(S(=O)(=O)c2ccccc2)c1[O-] ZINC000002503806 554230040 /nfs/dbraw/zinc/23/00/40/554230040.db2.gz FBGVBQHACKLHNP-UHFFFAOYSA-N -1 0 451.953 4.296 50 10 JICARM O=C1[N-]C(=O)N(c2ccccc2Cl)C(=O)/C1=C\c1cccc(OCc2ccc([N+](=O)[O-])cc2)c1 ZINC000007003502 554563155 /nfs/dbraw/zinc/56/31/55/554563155.db2.gz POEHPNNUGWZVNP-UYRXBGFRSA-N -1 0 477.860 4.494 50 10 JICARM Cc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)c(C)n1-c1ccc2ncccc2c1 ZINC000008450472 554596397 /nfs/dbraw/zinc/59/63/97/554596397.db2.gz IWBKFIBTWUQSNG-CIAFOILYSA-N -1 0 480.480 4.037 50 10 JICARM CCCCCCN1C(=O)/C(=C\c2c(C)c3cc4c5c(c3oc2=O)CCCN5CCC4)C(=O)N=C1[S-] ZINC000009087049 554889244 /nfs/dbraw/zinc/88/92/44/554889244.db2.gz UGYFZLFCUWBMQL-QNGOZBTKSA-N -1 0 493.629 4.419 50 10 biogenic JICARM Cc1cccc(N2C(=O)[N-]C(=O)C(=Cc3cn(CC(=O)Nc4ccccc4)c4ccccc34)C2=O)c1 ZINC000009310042 555085573 /nfs/dbraw/zinc/08/55/73/555085573.db2.gz QYZPCBLVJLOODE-HAHDFKILSA-N -1 0 478.508 4.255 50 10 JICARM COc1cc(/C=C2/SC(=S)N(c3ccc(F)cc3)C2=O)cc(Br)c1OCC(=O)[O-] ZINC000009310616 555086560 /nfs/dbraw/zinc/08/65/60/555086560.db2.gz MWUNMRSKZVHVPM-OVCLIPMQSA-N -1 0 498.351 4.466 50 10 JICARM Cc1ccc(N2C(=O)/C(=C\c3cn(CC(=O)Nc4ccccc4)c4ccccc34)C(=O)[N-]C2=S)cc1 ZINC000009355114 555119712 /nfs/dbraw/zinc/11/97/12/555119712.db2.gz IQQZAEYFBYWUFF-HAHDFKILSA-N -1 0 494.576 4.420 50 10 JICARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(C)n(-c4ccccc4OC)c3C)C2=O)cc1Cl ZINC000009477881 555259209 /nfs/dbraw/zinc/25/92/09/555259209.db2.gz GDWDHEVHOIOGMD-PDGQHHTCSA-N -1 0 479.920 4.431 50 10 JICARM O=C(Cn1cc(C=C2C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)c2ccccc21)NCc1ccccc1 ZINC000009763309 555488667 /nfs/dbraw/zinc/48/86/67/555488667.db2.gz FNJDSHSMXARDJI-LPYMAVHISA-N -1 0 482.496 4.053 50 10 JICARM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc(Br)c1O ZINC000022239184 555894832 /nfs/dbraw/zinc/89/48/32/555894832.db2.gz HGUOERVZZSOWQC-ONNFQVAWSA-N -1 0 486.105 4.137 50 10 JICARM CCc1nc2sc([C@@H](c3ccc(F)c(F)c3)N3CCN(c4ccc(OC)cc4)CC3)c([O-])n2n1 ZINC000022855000 555962446 /nfs/dbraw/zinc/96/24/46/555962446.db2.gz FZUYDQUBMPBDLA-OAQYLSRUSA-N -1 0 485.560 4.257 50 10 JICARM Cc1ccccc1N1C(=O)/C(=C\c2cn(CC(=O)Nc3ccccc3)c3ccccc23)C(=O)[N-]C1=S ZINC000015745800 555984012 /nfs/dbraw/zinc/98/40/12/555984012.db2.gz XIFQFLZCEOOSAS-JCMHNJIXSA-N -1 0 494.576 4.420 50 10 JICARM COc1ccc(N2C(=O)C(=Cc3cc(C)n(-c4cccnc4)c3C)C(=O)[N-]C2=S)c(OC)c1 ZINC000018205410 556309630 /nfs/dbraw/zinc/30/96/30/556309630.db2.gz BWRQEDOLPPUKBO-ODLFYWEKSA-N -1 0 462.531 4.178 50 10 JICARM COc1cc([C@@H]2CC(=O)Nc3c(C(=O)[O-])cn(-c4cccc(C(F)(F)F)c4)c32)c(OC)c(O)c1O ZINC000066087863 569676689 /nfs/dbraw/zinc/67/66/89/569676689.db2.gz JRTMSVVRMOIJEV-LBPRGKRZSA-N -1 0 492.406 4.097 50 10 JICARM COc1cc(-c2c3oc4c(ccc(O)c4[O-])c3nc3c2c(=O)[nH]n3C2CCCC2)cc(O)c1O ZINC000085875376 569715675 /nfs/dbraw/zinc/71/56/75/569715675.db2.gz IVGXUSYBLYJASY-UHFFFAOYSA-N -1 0 463.446 4.237 50 10 biogenic JICARM O=c1cc(-c2ccccc2)oc2c1c([O-])c(O)c1c2[C@H](c2cc3cccc4c3n(c2=O)CC4)CC(=O)O1 ZINC000096114280 569733300 /nfs/dbraw/zinc/73/33/00/569733300.db2.gz BKAGTRAUACINDV-KRWDZBQOSA-N -1 0 493.471 4.183 50 10 biogenic JICARM O=C1C[C@@H](c2cccc(OC(F)F)c2)c2c(cc([O-])c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000096222119 569739305 /nfs/dbraw/zinc/73/93/05/569739305.db2.gz HFQKANBCCICQRQ-ZDUSSCGKSA-N -1 0 498.390 4.325 50 10 biogenic JICARM COC(=O)C[C@@H](c1ccc(OC)cc1)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096222312 569739407 /nfs/dbraw/zinc/73/94/07/569739407.db2.gz WXPMVFXSWJSQHN-KRWDZBQOSA-N -1 0 462.454 4.280 50 10 biogenic JICARM CCOC(=O)c1sc(N=Cc2c(C)[n-]n(-c3ccc(C)cc3)c2=O)c(C(=O)OCC)c1C ZINC000100498851 569762623 /nfs/dbraw/zinc/76/26/23/569762623.db2.gz WQADKWRJKCJLTF-ATVHPVEESA-N -1 0 455.536 4.437 50 10 JICARM COc1ccc(-c2[nH]nc3c2[C@](O)(C(=O)[O-])[C@H](c2ccccc2)[C@@H](c2ccccc2O)N3)cc1 ZINC000229864902 570041632 /nfs/dbraw/zinc/04/16/32/570041632.db2.gz IEXKLZWNWDLXHF-WIOYSNFSSA-N -1 0 457.486 4.014 50 10 JICARM COc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)c3ccc(Cl)cc3)c([O-])c(C)c2C)cc1 ZINC000001071922 194016259 /nfs/dbraw/zinc/01/62/59/194016259.db2.gz OGTMFJAOODDSCQ-UHFFFAOYSA-N -1 0 481.979 4.305 50 10 JICARM Cc1ccc(S(=O)(=O)c2cc(O)c3ccccc3c2[N-]S(=O)(=O)c2ccccc2)cc1 ZINC000001426322 194119080 /nfs/dbraw/zinc/11/90/80/194119080.db2.gz QFJOVTZHSIUWDR-UHFFFAOYSA-N -1 0 453.541 4.487 50 10 JICARM O=S(=O)(Nc1cc(Br)c([O-])c(Br)c1Br)c1ccccc1 ZINC000003123215 194228564 /nfs/dbraw/zinc/22/85/64/194228564.db2.gz SJSHNFSENRQDAX-UHFFFAOYSA-N -1 0 485.979 4.481 50 10 JICARM COc1ccc([N+](=O)[O-])c(C=C2C(=O)[N-]C(=S)N(c3cccc(Br)c3)C2=O)c1 ZINC000009933809 195025688 /nfs/dbraw/zinc/02/56/88/195025688.db2.gz VPACPFYVNPIJPH-ZSOIEALJSA-N -1 0 462.281 4.038 50 10 JICARM CCOc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Cl)c3)C2=O)cc(Br)c1O ZINC000016676174 520629681 /nfs/dbraw/zinc/62/96/81/520629681.db2.gz BAHWDLGBNVSDJN-AWNIVKPZSA-N -1 0 481.755 4.038 50 10 JICARM COc1ccc(C=C2SC(=S)N(C3=C([O-])N(c4cccc(C(F)(F)F)c4)C(=O)C3)C2=O)cc1 ZINC000016712595 523427877 /nfs/dbraw/zinc/42/78/77/523427877.db2.gz MVVPLIMUDGBURG-SLHXSTLSSA-N -1 0 492.500 4.247 50 10 JICARM Cc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)o1 ZINC000001147492 525559134 /nfs/dbraw/zinc/55/91/34/525559134.db2.gz PDCKCYAVFBXTJM-WQRHYEAKSA-N -1 0 451.435 4.134 50 10 JICARM Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)c(C)n1-c1ccc(C)c([N+](=O)[O-])c1 ZINC000012349965 526092183 /nfs/dbraw/zinc/09/21/83/526092183.db2.gz KZFVGMIGZYIDJI-RGVLZGJSSA-N -1 0 478.505 4.281 50 10 JICARM COc1cccc(OCCCn2cc(/C=C3/C(=O)[N-]C(=O)N(Cc4ccco4)C3=O)c3ccccc32)c1 ZINC000002213167 554096393 /nfs/dbraw/zinc/09/63/93/554096393.db2.gz WCXHEDVSKPGSIQ-IWIPYMOSSA-N -1 0 499.523 4.374 50 10 JICARM O=C1[N-]C(=O)N(Cc2ccco2)C(=O)/C1=C\c1cccn1CCOc1cc(Cl)ccc1Cl ZINC000002225314 554103025 /nfs/dbraw/zinc/10/30/25/554103025.db2.gz ZMSSRLCGJUQNHP-ATVHPVEESA-N -1 0 474.300 4.129 50 10 JICARM COc1cccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCC(=O)[O-])C2=O)c1 ZINC000002376880 554174035 /nfs/dbraw/zinc/17/40/35/554174035.db2.gz MPAQERPDJGEBHG-UYRXBGFRSA-N -1 0 465.556 4.224 50 10 JICARM COc1c(Br)cc(Br)cc1/C=C1/C(=O)[N-]C(=O)N(c2ccc(F)cc2)C1=O ZINC000002442320 554210370 /nfs/dbraw/zinc/21/03/70/554210370.db2.gz BYCLWRNBDMWOFA-QPEQYQDCSA-N -1 0 498.102 4.026 50 10 JICARM CC(C)OC(=O)C(=C([O-])C(F)(F)F)c1cc(NS(=O)(=O)c2ccc(C(C)C)cc2)ccc1O ZINC000006023451 554500260 /nfs/dbraw/zinc/50/02/60/554500260.db2.gz FURXBCWIUCJTPZ-IBGZPJMESA-N -1 0 487.496 4.483 50 10 JICARM CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)c(C)c3)C2=O)c(OCC)c1 ZINC000009311215 555087544 /nfs/dbraw/zinc/08/75/44/555087544.db2.gz CBTZCXOLFTULTJ-GZTJUZNOSA-N -1 0 473.323 4.221 50 10 JICARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(Oc4ccc([N+](=O)[O-])cn4)cc3)C2=O)cc1 ZINC000009355057 555119685 /nfs/dbraw/zinc/11/96/85/555119685.db2.gz UPUYWTXIXTWSNK-DEDYPNTBSA-N -1 0 458.430 4.011 50 10 JICARM O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000013551946 555492237 /nfs/dbraw/zinc/49/22/37/555492237.db2.gz XFOMSWKANMADOE-LFIBNONCSA-N -1 0 482.246 4.284 50 10 JICARM COc1cc(Br)c(/C=C2/C(=O)[N-]N(c3ccc(Cl)c(Cl)c3)C2=O)cc1OC ZINC000013590638 555525177 /nfs/dbraw/zinc/52/51/77/555525177.db2.gz AFHAMPWBFOFAIO-WZUFQYTHSA-N -1 0 472.122 4.235 50 10 JICARM O=C([O-])c1ccccc1NC(=O)CCN1C(=O)/C(=C\c2cccc(Br)c2)SC1=S ZINC000012017074 555884978 /nfs/dbraw/zinc/88/49/78/555884978.db2.gz BKVHATJJHRRLSB-LFIBNONCSA-N -1 0 491.388 4.377 50 10 JICARM COc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)ccc1OC(C)C ZINC000022215808 555885292 /nfs/dbraw/zinc/88/52/92/555885292.db2.gz XNBIGKJBZYIMOK-MHWRWJLKSA-N -1 0 475.364 4.076 50 10 JICARM COc1cc(/C=C2/SC(=S)N([C@H](CC(=O)[O-])c3ccccc3)C2=O)cc(OC)c1OC ZINC000012032239 555887119 /nfs/dbraw/zinc/88/71/19/555887119.db2.gz BPAHTSLPFSGIOL-CLXYIWAZSA-N -1 0 459.545 4.130 50 10 JICARM CCc1nc2sc([C@@H](c3cccc(F)c3)N3CCN(c4ccc(OC)cc4)CC3)c([O-])n2n1 ZINC000022854962 555962142 /nfs/dbraw/zinc/96/21/42/555962142.db2.gz AVYHCYKCKZBHMG-OAQYLSRUSA-N -1 0 467.570 4.118 50 10 JICARM CCc1nc2sc([C@H](c3cccc(C)c3)N3CCN(c4ccc(OC)cc4)CC3)c([O-])n2n1 ZINC000022854971 555962169 /nfs/dbraw/zinc/96/21/69/555962169.db2.gz ZBQQLZFXSLARDG-QFIPXVFZSA-N -1 0 463.607 4.287 50 10 JICARM CCc1cc2c(=O)c(-c3nc4ccccc4n3C)c(C(C)C)oc2c(CN2CCN(C)CC2)c1[O-] ZINC000022920329 555974246 /nfs/dbraw/zinc/97/42/46/555974246.db2.gz CTAJQLLXYYETDN-UHFFFAOYSA-N -1 0 474.605 4.486 50 10 JICARM COc1cc(C=C2C(=O)OC(C)(c3ccccc3)OC2=O)ccc1OCc1cccc(C(=O)[O-])c1 ZINC000017145830 556225988 /nfs/dbraw/zinc/22/59/88/556225988.db2.gz IMDCKZUOGLOHLP-UHFFFAOYSA-N -1 0 474.465 4.329 50 10 JICARM COc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)ccc1OC[C@H](C)COc1ccccc1 ZINC000008722075 569598751 /nfs/dbraw/zinc/59/87/51/569598751.db2.gz ZXBMNCCZVRQNTQ-SYVPYPDPSA-N -1 0 458.514 4.251 50 10 JICARM COC(=O)C[C@@H](c1cccc(OC)c1)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096114851 569733850 /nfs/dbraw/zinc/73/38/50/569733850.db2.gz UJJQDONEMFYLNK-KRWDZBQOSA-N -1 0 462.454 4.280 50 10 biogenic JICARM O=c1cc(-c2ccccc2)oc2c1c([O-])c(O)c1c2[C@H](c2ccc3c(c2)OCCO3)CC(=O)O1 ZINC000096115513 569734547 /nfs/dbraw/zinc/73/45/47/569734547.db2.gz SYFWJDDMJBREQK-HNNXBMFYSA-N -1 0 458.422 4.083 50 10 biogenic JICARM COc1ccc([C@@H]2CC(=O)Oc3c(O)c([O-])c4c(=O)cc(-c5ccccc5)oc4c32)cc1OC ZINC000096115986 569734930 /nfs/dbraw/zinc/73/49/30/569734930.db2.gz UDZUGYBUAQIGPE-HNNXBMFYSA-N -1 0 460.438 4.329 50 10 biogenic JICARM COC(=O)C[C@H](c1ccc(OC)cc1OC)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096222378 569739384 /nfs/dbraw/zinc/73/93/84/569739384.db2.gz JINQRPWQOXVSIR-QGZVFWFLSA-N -1 0 492.480 4.289 50 10 biogenic JICARM Cc1ccc([C@@H]2CC(=O)Oc3cc([O-])c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1C ZINC000096222780 569739666 /nfs/dbraw/zinc/73/96/66/569739666.db2.gz KZMJIFPFKIZZNL-HNNXBMFYSA-N -1 0 460.438 4.340 50 10 biogenic JICARM COc1ccc(-c2[nH]nc3c2[C@](O)(C(=O)[O-])[C@H](c2ccccc2)[C@H](c2ccccc2O)N3)cc1 ZINC000106938066 569855914 /nfs/dbraw/zinc/85/59/14/569855914.db2.gz IEXKLZWNWDLXHF-SEIBCYHCSA-N -1 0 457.486 4.014 50 10 JICARM CCCC(=O)Oc1c(Br)cc(/C=C2/C(=O)[N-]N(c3cccc(Cl)c3)C2=O)cc1OC ZINC000334162565 570184968 /nfs/dbraw/zinc/18/49/68/570184968.db2.gz ANTYPENIMFYYGW-NVNXTCNLSA-N -1 0 493.741 4.278 50 10 JICARM CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc(Br)c1OCC ZINC000001085371 194021135 /nfs/dbraw/zinc/02/11/35/194021135.db2.gz QBEVYTVOZMPSJP-MHWRWJLKSA-N -1 0 473.323 4.221 50 10 JICARM COc1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc1CN1C(=O)c2ccccc2C1=O ZINC000001241259 194078687 /nfs/dbraw/zinc/07/86/87/194078687.db2.gz DYVWYBWTMMFIAG-BKUYFWCQSA-N -1 0 499.454 4.137 50 10 JICARM Cc1cc2c(n1-c1cccc(S(=O)(=O)N3CCCCCC3)c1)CCC(C(=O)C(F)(F)F)=C2[O-] ZINC000003230709 194245717 /nfs/dbraw/zinc/24/57/17/194245717.db2.gz CFTXFXQRLWGKLY-GOSISDBHSA-N -1 0 482.524 4.227 50 10 JICARM Cc1cc(C=C2C(=O)[N-]C(=O)N(C)C2=O)c(C)n1-c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1 ZINC000009891800 195015281 /nfs/dbraw/zinc/01/52/81/195015281.db2.gz PCELANAUQFZJOQ-YBFXNURJSA-N -1 0 461.434 4.122 50 10 JICARM Cc1cc(C)cc(N2C(=O)/C(=C/c3c[nH]c4ccc(Br)cc34)C(=O)[N-]C2=S)c1 ZINC000096234390 130001308 /nfs/dbraw/zinc/00/13/08/130001308.db2.gz YRCDAHSZYRFMFS-CAOOACKPSA-N -1 0 454.349 4.379 50 10 JICARM COc1ccc(-n2cccc2/C=C2\C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000001172269 523337838 /nfs/dbraw/zinc/33/78/38/523337838.db2.gz USNHEGOFXRUJPK-CPNJWEJPSA-N -1 0 482.359 4.080 50 10 JICARM COc1ccc(C=C2C(=O)[N-]C(=S)N(c3ccc(Br)cc3C)C2=O)cc1[N+](=O)[O-] ZINC000001203945 523407717 /nfs/dbraw/zinc/40/77/17/523407717.db2.gz GVBACBMVCFBYHZ-MDWZMJQESA-N -1 0 476.308 4.346 50 10 JICARM CCc1cc2c(=O)c(-c3nc(C)cs3)c(N)oc2c([C@H](c2ccccc2)N2CCOCC2)c1[O-] ZINC000020412173 523843298 /nfs/dbraw/zinc/84/32/98/523843298.db2.gz GMFKMECQBXXKPT-NRFANRHFSA-N -1 0 477.586 4.497 50 10 JICARM COc1ccc(N2C(=O)/C(=C/c3cccn3-c3ccc(Br)cc3)C(=O)[N-]C2=S)cc1 ZINC000001172288 524383477 /nfs/dbraw/zinc/38/34/77/524383477.db2.gz LXRAHKBXEADANO-CPNJWEJPSA-N -1 0 482.359 4.080 50 10 JICARM Cc1ccc(NC(=O)COc2cccc(/C=C3/SC(=S)N(CCC(=O)[O-])C3=O)c2)cc1Cl ZINC000034687693 525071418 /nfs/dbraw/zinc/07/14/18/525071418.db2.gz ZLVCOPFHJMETEQ-VCHYOVAHSA-N -1 0 490.990 4.342 50 10 JICARM COc1ccc(S(=O)(=O)Nc2cc(C(C)C)c([O-])c(S(=O)(=O)c3ccc(OC)cc3)c2)cc1 ZINC000002601176 525078693 /nfs/dbraw/zinc/07/86/93/525078693.db2.gz MAJGPQBXULFPBG-UHFFFAOYSA-N -1 0 491.587 4.166 50 10 JICARM Cc1nn(-c2ccccc2)c(C)c1S(=O)(=O)[N-]c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000020368326 527546281 /nfs/dbraw/zinc/54/62/81/527546281.db2.gz XCIYUKXUUMEBQT-UHFFFAOYSA-N -1 0 496.614 4.399 50 10 JICARM O=C1[N-]C(=S)N(c2ccc(F)cc2)C(=O)/C1=C\c1ccccc1OCc1cccc(F)c1 ZINC000000658588 553737640 /nfs/dbraw/zinc/73/76/40/553737640.db2.gz XXYAHMAKWZFIMM-MOSHPQCFSA-N -1 0 450.466 4.375 50 10 JICARM Cc1cc(/C=C2\C(=O)N(C)C(=S)N(c3ccc(C)cc3)C2=O)c(C)n1-c1cccc(C(=O)[O-])c1 ZINC000002185340 554082706 /nfs/dbraw/zinc/08/27/06/554082706.db2.gz PHVXRQALLGOYIW-HYARGMPZSA-N -1 0 473.554 4.274 50 10 JICARM O=C1[N-]C(=O)N(Cc2ccc(F)cc2)C(=O)/C1=C\c1cn(Cc2ccccc2)c2ccccc12 ZINC000002283148 554131942 /nfs/dbraw/zinc/13/19/42/554131942.db2.gz VAEYJOSBWQAWHS-UCQKPKSFSA-N -1 0 453.473 4.491 50 10 JICARM O=C([O-])CN1C(=O)/C(=C\c2cc(Br)ccc2OCc2ccc(F)cc2)SC1=S ZINC000002844656 554375446 /nfs/dbraw/zinc/37/54/46/554375446.db2.gz BASITIPBIUQUOT-LZYBPNLTSA-N -1 0 482.352 4.453 50 10 JICARM COc1ccc(N2CCN(C(=O)C3CCC(Cn4c(=O)c5ccccc5[n-]c4=S)CC3)CC2)cc1 ZINC000004004554 554472254 /nfs/dbraw/zinc/47/22/54/554472254.db2.gz LOIZBJVKBCDYBR-UHFFFAOYSA-N -1 0 492.645 4.223 50 10 JICARM COc1c(Br)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc1Br ZINC000009310942 555087267 /nfs/dbraw/zinc/08/72/67/555087267.db2.gz JINBFGZHTIGAAV-NTUHNPAUSA-N -1 0 494.139 4.195 50 10 JICARM COc1ccccc1OCCn1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccccc3)C2=O)c2ccccc21 ZINC000013893380 555641120 /nfs/dbraw/zinc/64/11/20/555641120.db2.gz GJHJBJDIADNQSF-XLNRJJMWSA-N -1 0 481.508 4.395 50 10 biogenic JICARM CC(C)C[C@]1(C(=O)[O-])[NH2+][C@H](c2cc(Cl)cc(Cl)c2[O-])[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 ZINC000015276197 555891960 /nfs/dbraw/zinc/89/19/60/555891960.db2.gz FNMUJZMCLRXZHS-LUCIHVKJSA-N -1 0 491.371 4.014 50 10 JICARM COc1ccc(N2CCN([C@@H](c3ccco3)c3sc4nc(-c5ccco5)nn4c3[O-])CC2)cc1 ZINC000022852632 555959795 /nfs/dbraw/zinc/95/97/95/555959795.db2.gz PBWZCDHUUDBBKY-FQEVSTJZSA-N -1 0 477.546 4.270 50 10 JICARM CCc1nc2sc([C@H](c3ccc(F)c(F)c3)N3CCN(c4ccc(OC)cc4)CC3)c([O-])n2n1 ZINC000022854998 555962607 /nfs/dbraw/zinc/96/26/07/555962607.db2.gz FZUYDQUBMPBDLA-NRFANRHFSA-N -1 0 485.560 4.257 50 10 JICARM CCCCCCN1C(=O)[N-]C(=O)/C(=C/c2ccc(OC)c(COc3ccc(NC(C)=O)cc3)c2)C1=O ZINC000017028741 556207703 /nfs/dbraw/zinc/20/77/03/556207703.db2.gz ORYZILOQQISOSS-KQWNVCNZSA-N -1 0 493.560 4.275 50 10 JICARM COc1ccc(-c2ccc(/C=C3\SC(=S)N([C@@H](CCSC)C(=O)[O-])C3=O)o2)c([N+](=O)[O-])c1 ZINC000013073923 556274259 /nfs/dbraw/zinc/27/42/59/556274259.db2.gz MMFMWKWFLWLFGI-XGHPXPSOSA-N -1 0 494.572 4.271 50 10 JICARM O=C(Cn1cc(C=C2C(=O)[N-]C(=O)N(c3ccccc3F)C2=O)c2ccccc21)N1CCCCC1 ZINC000027549084 556295551 /nfs/dbraw/zinc/29/55/51/556295551.db2.gz SMQNJMQXTBABNN-XMHGGMMESA-N -1 0 474.492 4.300 50 10 JICARM Cc1ccc(/C=C2/SC(=S)N(CCCC(=O)Nc3cc([N+](=O)[O-])ccc3[O-])C2=O)cc1 ZINC000034854718 563117035 /nfs/dbraw/zinc/11/70/35/563117035.db2.gz JOINBOWICHGWPZ-WOJGMQOQSA-N -1 0 457.533 4.229 50 10 JICARM O=C(CCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)Nc1ccc([N+](=O)[O-])cc1[O-] ZINC000008714000 569596224 /nfs/dbraw/zinc/59/62/24/569596224.db2.gz FYJJSJPXJURETO-SXGWCWSVSA-N -1 0 463.924 4.184 50 10 JICARM O=c1cc(-c2ccc(O)c(O)c2)oc2c1c([O-])cc1c2[C@@H](c2ccc(O)c(Cl)c2)CC(=O)O1 ZINC000096113838 569732934 /nfs/dbraw/zinc/73/29/34/569732934.db2.gz UTXKRURIKMXQEC-GFCCVEGCSA-N -1 0 466.829 4.377 50 10 biogenic JICARM O=c1cc(-c2ccccc2)oc2c1c([O-])c(O)c1c2[C@@H](c2cccc3nccnc32)CC(=O)O1 ZINC000096115799 569734681 /nfs/dbraw/zinc/73/46/81/569734681.db2.gz VKLLOFFWHHBLGD-OAHLLOKOSA-N -1 0 452.422 4.255 50 10 biogenic JICARM COc1ccc([C@H]2CC(=O)Oc3c(O)c(=O)c4c([O-])cc(-c5ccccc5)oc-4c32)c(OC)c1OC ZINC000096115824 569734805 /nfs/dbraw/zinc/73/48/05/569734805.db2.gz AARBJSSMMDOSNC-OAHLLOKOSA-N -1 0 490.464 4.338 50 10 biogenic JICARM Cn1c(=O)c([C@H]2CC(=O)Oc3c(O)c([O-])c4c(=O)cc(-c5ccccc5)oc4c32)cc2ccccc21 ZINC000096116219 569735035 /nfs/dbraw/zinc/73/50/35/569735035.db2.gz YQVGXBNEJFUMAU-MRXNPFEDSA-N -1 0 481.460 4.164 50 10 biogenic JICARM COC(=O)C[C@@H](c1cc2ccccc2[nH]c1=O)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096221340 569738909 /nfs/dbraw/zinc/73/89/09/569738909.db2.gz GUMQZJZTGPZDLK-INIZCTEOSA-N -1 0 499.475 4.113 50 10 biogenic JICARM O=C1C[C@@H](C2=Cc3ccccc3OC2)c2c(cc([O-])c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000096222009 569739240 /nfs/dbraw/zinc/73/92/40/569739240.db2.gz MAPLYPSJEZDKJZ-HNNXBMFYSA-N -1 0 486.432 4.151 50 10 biogenic JICARM CSc1ccc([C@H]2CC(=O)Oc3cc([O-])c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1 ZINC000096222405 569739476 /nfs/dbraw/zinc/73/94/76/569739476.db2.gz QMFRTCFODFGHMX-CQSZACIVSA-N -1 0 478.478 4.445 50 10 biogenic JICARM O=C1C[C@H](c2cccc3cccnc32)c2c(cc([O-])c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000096222401 569739522 /nfs/dbraw/zinc/73/95/22/569739522.db2.gz JNKRJMKMUDGWGM-OAHLLOKOSA-N -1 0 483.432 4.272 50 10 biogenic JICARM CC(=O)Nc1ccc(N=Cc2c(C)[n-]n(-c3ccc(Br)cc3)c2=O)c([N+](=O)[O-])c1 ZINC000101491209 569799897 /nfs/dbraw/zinc/79/98/97/569799897.db2.gz SDKQVFBSCFHRGD-YBEGLDIGSA-N -1 0 458.272 4.034 50 10 JICARM CCOC(=O)c1c2c(sc1NC=C1C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C1=O)CCCC2 ZINC000102879896 569826600 /nfs/dbraw/zinc/82/66/00/569826600.db2.gz REIHFYLUVPXAKX-RVDMUPIBSA-N -1 0 473.938 4.036 50 10 JICARM O=C([O-])c1ccccc1NC(=O)CCN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S ZINC000001239503 194078548 /nfs/dbraw/zinc/07/85/48/194078548.db2.gz BKVHATJJHRRLSB-WJDWOHSUSA-N -1 0 491.388 4.377 50 10 JICARM Cc1ccc(S(=O)(=O)[N-]N2C(=O)/C(=C/c3ccc(Cl)cc3Cl)SC2=S)cc1 ZINC000001212746 194071772 /nfs/dbraw/zinc/07/17/72/194071772.db2.gz NZHRRGJRJNRMPM-NVNXTCNLSA-N -1 0 459.401 4.397 50 10 JICARM COC(=O)c1ccc(-c2ccc(/C=C3/C(=O)[N-]C(=O)N(c4ccc(Br)cc4)C3=O)o2)cc1 ZINC000001184333 521924790 /nfs/dbraw/zinc/92/47/90/521924790.db2.gz XSQAUPHYEVFABO-PDGQHHTCSA-N -1 0 495.285 4.162 50 10 JICARM COc1cc(/C=C2\C(=O)N(c3ccc(S(=O)(=O)[O-])cc3)N=C2C)ccc1OC(=O)c1cccs1 ZINC000016192466 521959445 /nfs/dbraw/zinc/95/94/45/521959445.db2.gz DZYYBRZBNQEGCC-PDGQHHTCSA-N -1 0 498.538 4.029 50 10 JICARM COc1cc(N2CCOCC2)ccc1C=C1C(=O)[N-]C(=O)N(c2ccc(C)c(Cl)c2)C1=O ZINC000033314291 522636522 /nfs/dbraw/zinc/63/65/22/522636522.db2.gz JECRONSDMBHYIH-WQRHYEAKSA-N -1 0 455.898 4.000 50 10 JICARM COc1ccc(N2CCN(c3cc(NCCC(=O)[O-])c4c5c3noc5-c3ccccc3C4=O)CC2)cc1 ZINC000020108011 524434732 /nfs/dbraw/zinc/43/47/32/524434732.db2.gz RGURANUBCAQSPK-UHFFFAOYSA-N -1 0 498.539 4.261 50 10 JICARM Cc1ccc(NC(=O)COc2cccc(/C=C3\SC(=S)N(CCC(=O)[O-])C3=O)c2)cc1Cl ZINC000002648307 525071347 /nfs/dbraw/zinc/07/13/47/525071347.db2.gz ZLVCOPFHJMETEQ-ZDLGFXPLSA-N -1 0 490.990 4.342 50 10 JICARM O=C1/C(=C2/Sc3ccccc3N2CCCS(=O)(=O)[O-])SC(=S)N1c1ccccc1 ZINC000030721898 526943046 /nfs/dbraw/zinc/94/30/46/526943046.db2.gz UIJPWAAHRCPQHN-VLGSPTGOSA-N -1 0 464.615 4.111 50 10 JICARM O=C1[N-]C(=S)N(c2ccc(Cl)cc2Cl)C(=O)/C1=C/c1cc(Br)ccc1O ZINC000002916313 527055553 /nfs/dbraw/zinc/05/55/53/527055553.db2.gz ZKKIAWLNFSLQAM-IZZDOVSWSA-N -1 0 472.147 4.293 50 10 JICARM COc1ccc(N2C(=O)/C(=C/c3ccc(OC(C)C)c(Br)c3)C(=O)[N-]C2=S)cc1 ZINC000000661036 553739463 /nfs/dbraw/zinc/73/94/63/553739463.db2.gz RFOAKWNFEPVIMH-MHWRWJLKSA-N -1 0 475.364 4.076 50 10 JICARM CCOc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(C)c3C)C2=O)cc(Br)c1O ZINC000000664766 553741315 /nfs/dbraw/zinc/74/13/15/553741315.db2.gz JCRIVGUQNKAXDA-RIYZIHGNSA-N -1 0 475.364 4.002 50 10 JICARM O=C1[N-]C(=O)N(c2ccc(F)cc2)C(=O)C1=Cc1cccn1CCOc1ccc(Br)cc1 ZINC000002214159 554096944 /nfs/dbraw/zinc/09/69/44/554096944.db2.gz WEWIQOGLNJXUGA-XSFVSMFZSA-N -1 0 498.308 4.340 50 10 JICARM CCOC(=O)C(=C(C)O)c1c2occ(C(=O)c3ccc(C)cc3)c2c(O)c([O-])c1Br ZINC000002403993 554187439 /nfs/dbraw/zinc/18/74/39/554187439.db2.gz UYUXWHJPWJUMJI-CQSZACIVSA-N -1 0 475.291 4.382 50 10 aggregator JICARM CCOc1ccc(Br)cc1/C=C1\C(=O)[N-]C(=S)N(c2cc(C)cc(C)c2)C1=O ZINC000002818331 554363731 /nfs/dbraw/zinc/36/37/31/554363731.db2.gz NYRHVFLVOBPMHD-GZTJUZNOSA-N -1 0 459.365 4.296 50 10 JICARM CN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(C(=O)[O-])c3)o2)C(=O)N(c2ccccc2)C1=S ZINC000008436894 554587989 /nfs/dbraw/zinc/58/79/89/554587989.db2.gz HQBDYKKHSISSPK-SFQUDFHCSA-N -1 0 466.902 4.472 50 10 JICARM Cc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3F)C2=O)c(C)n1-c1ccc2ncccc2c1 ZINC000008450461 554596460 /nfs/dbraw/zinc/59/64/60/554596460.db2.gz ANGXLEYHBZBVRU-XSFVSMFZSA-N -1 0 454.461 4.448 50 10 JICARM CCOc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)ccc1OCCOc1ccc(OC)cc1 ZINC000009137211 554932928 /nfs/dbraw/zinc/93/29/28/554932928.db2.gz DOGCMGJTRSYSOU-HAVVHWLPSA-N -1 0 474.513 4.013 50 10 JICARM CCOc1cccc(N2C(=O)/C(=C\c3ccc(-c4cc([N+](=O)[O-])ccc4C)o3)C(=O)[N-]C2=S)c1 ZINC000009311388 555087750 /nfs/dbraw/zinc/08/77/50/555087750.db2.gz ALWRWBFFXZSIFJ-MOSHPQCFSA-N -1 0 477.498 4.393 50 10 JICARM CCOc1ccc(N2C(=O)/C(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)C(=O)[N-]C2=S)cc1 ZINC000009348375 555114739 /nfs/dbraw/zinc/11/47/39/555114739.db2.gz MORZMSLCFPCUOT-UYRXBGFRSA-N -1 0 463.471 4.085 50 10 JICARM CCOc1ccc2ccc(OCC)c(/C=C3\C(=O)[N-]C(=O)N(c4ccc5c(c4)OCO5)C3=O)c2c1 ZINC000013570309 555508396 /nfs/dbraw/zinc/50/83/96/555508396.db2.gz FCHQGPXOWZTCRD-DEDYPNTBSA-N -1 0 474.469 4.032 50 10 JICARM COc1cccc(OCCCn2cc(/C=C3\C(=O)[N-]C(=O)N(Cc4ccco4)C3=O)c3ccccc32)c1 ZINC000013571315 555509667 /nfs/dbraw/zinc/50/96/67/555509667.db2.gz WCXHEDVSKPGSIQ-BUVRLJJBSA-N -1 0 499.523 4.374 50 10 JICARM COc1cccc(/C=C2/SC(=S)N(c3cccc(Br)c3)C2=O)c1OCC(=O)[O-] ZINC000013945529 555657433 /nfs/dbraw/zinc/65/74/33/555657433.db2.gz HVQUPOCLUOAHJB-OVCLIPMQSA-N -1 0 480.361 4.327 50 10 JICARM CC(=C\c1ccccc1)/C=C1\SC(=S)N(CCC(=O)Nc2ccc(O)c(C(=O)[O-])c2)C1=O ZINC000012017096 555884891 /nfs/dbraw/zinc/88/48/91/555884891.db2.gz OYELAKCKFJSWAV-JKLBGJETSA-N -1 0 468.556 4.267 50 10 JICARM NC(=O)Cn1cc(C=C2C(=O)[N-]C(=S)N(c3ccc(Cl)c(Cl)c3)C2=O)c2ccccc21 ZINC000015769463 555988464 /nfs/dbraw/zinc/98/84/64/555988464.db2.gz SADMANPJFDITJB-VGOFMYFVSA-N -1 0 473.341 4.105 50 10 JICARM COc1cc(/C=C2\C(=O)N(c3ccc(C(=O)[O-])cc3)N=C2C)ccc1OC(=O)c1ccccc1 ZINC000015930941 556070462 /nfs/dbraw/zinc/07/04/62/556070462.db2.gz BPSWRVXHMCJRDA-STZFKDTASA-N -1 0 456.454 4.419 50 10 JICARM COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCC(=O)[O-])C2=O)cc1OC ZINC000013092538 556286451 /nfs/dbraw/zinc/28/64/51/556286451.db2.gz CJLVTRGTQDAGEV-MOSHPQCFSA-N -1 0 495.582 4.232 50 10 JICARM CCN1CCN(Cc2c([O-])ccc3c(=O)c(-c4ccc(OC)c(OC)c4)c(C(F)(F)F)oc32)CC1 ZINC000019791708 556370706 /nfs/dbraw/zinc/37/07/06/556370706.db2.gz WFJCANPJJSXSAA-UHFFFAOYSA-N -1 0 492.494 4.339 50 10 biogenic JICARM Cc1oc2c(ccc([O-])c2CN2CCN(C(=O)N3CCCCC3)CC2)c(=O)c1-c1ccccc1 ZINC000032903121 556529701 /nfs/dbraw/zinc/52/97/01/556529701.db2.gz NJWSOVFOEGBIBR-UHFFFAOYSA-N -1 0 461.562 4.198 50 10 JICARM COc1ccc(/C=C2/SC(=S)N(c3ccc(S(=O)(=O)[N-]c4nccs4)cc3)C2=O)cc1 ZINC000008648182 562948499 /nfs/dbraw/zinc/94/84/99/562948499.db2.gz KGQKTBJTMCIXBV-SFQUDFHCSA-N -1 0 489.625 4.358 50 10 JICARM COc1cc(OC)c([C@@H]2CC(=O)Oc3c(O)c(=O)c4c([O-])cc(-c5ccccc5)oc-4c32)cc1OC ZINC000096114071 569733290 /nfs/dbraw/zinc/73/32/90/569733290.db2.gz MXVPSBOLPVXYDJ-HNNXBMFYSA-N -1 0 490.464 4.338 50 10 biogenic JICARM COc1cc([C@H]2CC(=O)Oc3c(O)c(=O)c4c([O-])cc(-c5ccccc5)oc-4c32)cc(OC)c1OC ZINC000096115587 569734607 /nfs/dbraw/zinc/73/46/07/569734607.db2.gz CKLCLOBIRGAOTC-OAHLLOKOSA-N -1 0 490.464 4.338 50 10 biogenic JICARM COc1ccc2[nH]c(=O)c([C@H]3CC(=O)Oc4c(O)c([O-])c5c(=O)cc(-c6ccccc6)oc5c43)cc2c1 ZINC000096115781 569734738 /nfs/dbraw/zinc/73/47/38/569734738.db2.gz FHSQUOSTTLAWDT-MRXNPFEDSA-N -1 0 497.459 4.162 50 10 biogenic JICARM COC(=O)C[C@H]1c2c(nc3sccn32)Oc2cc([O-])c3c(=O)cc(-c4ccc(O)c(O)c4)oc3c21 ZINC000096220949 569738546 /nfs/dbraw/zinc/73/85/46/569738546.db2.gz OTOKYHPOJGLBIC-LLVKDONJSA-N -1 0 492.465 4.087 50 10 biogenic JICARM O=C1C[C@H](c2cccc(OC(F)F)c2)c2c(cc([O-])c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000096222121 569739222 /nfs/dbraw/zinc/73/92/22/569739222.db2.gz HFQKANBCCICQRQ-CYBMUJFWSA-N -1 0 498.390 4.325 50 10 biogenic JICARM COC(=O)C[C@@H](c1ccc(C(=O)OC)cc1)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096222246 569739539 /nfs/dbraw/zinc/73/95/39/569739539.db2.gz WULUNHUSIGHELC-KRWDZBQOSA-N -1 0 490.464 4.058 50 10 biogenic JICARM COc1cc(/C=C2/C(=O)N(c3ccc(C(=O)[O-])cc3)N=C2C)ccc1OC(=O)c1ccccc1 ZINC000100300270 569757095 /nfs/dbraw/zinc/75/70/95/569757095.db2.gz BPSWRVXHMCJRDA-KGENOOAVSA-N -1 0 456.454 4.419 50 10 JICARM CC(C)C[C@]1(C(=O)[O-])[NH2+][C@H](c2cc(Cl)cc(Cl)c2[O-])[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21 ZINC000248158971 570075747 /nfs/dbraw/zinc/07/57/47/570075747.db2.gz FNMUJZMCLRXZHS-LFALDJFMSA-N -1 0 491.371 4.014 50 10 JICARM