smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[C@@H](C)Oc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC ZINC000001153614 132237599 /nfs/dbraw/zinc/23/75/99/132237599.db2.gz KLNHNFXKSZEVOS-VVBXCHJUSA-N -1 0 428.872 4.192 50 10 IICARM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(N(C)C)c([N+](=O)[O-])c3)C2=O)cc1Cl ZINC000008835934 132295757 /nfs/dbraw/zinc/29/57/57/132295757.db2.gz MKTWERAVPJAUIV-RIYZIHGNSA-N -1 0 428.832 4.129 50 10 IICARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4ccccc4[N+](=O)[O-])o3)C2=O)cc1 ZINC000013810461 132354771 /nfs/dbraw/zinc/35/47/71/132354771.db2.gz GBTWDVPHTXXPNR-ATVHPVEESA-N -1 0 433.376 4.370 50 10 IICARM COC(=O)c1c(NC(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C(=O)[O-])sc2c1CC[C@H](C(C)(C)C)C2 ZINC000017098566 521770684 /nfs/dbraw/zinc/77/06/84/521770684.db2.gz AOFOZLCGOQZXJB-BCBCSNLJSA-N -1 0 433.570 4.371 50 10 IICARM Cc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3C)C2=O)c(C)n1-c1ccc(N(C)C)cc1 ZINC000012364210 526090925 /nfs/dbraw/zinc/09/09/25/526090925.db2.gz UNJARVPFGBMJBX-PXLXIMEGSA-N -1 0 442.519 4.135 50 10 IICARM O=C([O-])c1cccc(NC(=O)CCN2C(=O)/C(=C\c3ccc(Cl)cc3)SC2=S)c1 ZINC000022228605 526391118 /nfs/dbraw/zinc/39/11/18/526391118.db2.gz JZFIUVXJNCAABO-MHWRWJLKSA-N -1 0 446.937 4.268 50 10 IICARM O=C1C=C(S(=O)(=O)[O-])C2=C(CC[C@@H]([N+](=O)[O-])C2)C1=NNc1c(O)ccc2ccccc21 ZINC000390822314 527318453 /nfs/dbraw/zinc/31/84/53/527318453.db2.gz FEHJAXFOIHYSTA-AFRFTAIISA-N -1 0 443.437 4.047 50 10 IICARM CCC[C@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)SC1=S ZINC000008757300 556211313 /nfs/dbraw/zinc/21/13/13/556211313.db2.gz GODLRAGMYVGEGJ-DWKHYPNZSA-N -1 0 432.479 4.309 50 10 IICARM COC(=O)c1c(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)[O-])sc2c1CC[C@@H](c1ccccc1)C2 ZINC000008955500 556236460 /nfs/dbraw/zinc/23/64/60/556236460.db2.gz FQCQJMWJRHSLFF-BRWVUGGUSA-N -1 0 439.533 4.413 50 10 IICARM O=C([O-])c1ccc(S(=O)(=O)Nc2ccc(O)c(-c3c(O)ccc4ccccc43)c2)cc1 ZINC000001926343 556574703 /nfs/dbraw/zinc/57/47/03/556574703.db2.gz YJJLDFAQGHGQBL-UHFFFAOYSA-N -1 0 435.457 4.417 50 10 IICARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)cc(Br)c1O ZINC000034221893 556806069 /nfs/dbraw/zinc/80/60/69/556806069.db2.gz OTNRQFCLIBVRPV-AUWJEWJLSA-N -1 0 445.269 4.287 50 10 IICARM CN(C)c1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc(Cl)c4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000018156774 557244146 /nfs/dbraw/zinc/24/41/46/557244146.db2.gz XNHDMZWCNVWVKI-ZRBLBEILSA-N -1 0 447.922 4.457 50 10 IICARM Cc1[n-]n(-c2ccc(Br)cc2)c(=O)c1C=Nc1ccc(Br)cn1 ZINC000101077965 557282327 /nfs/dbraw/zinc/28/23/27/557282327.db2.gz BNDGMTIUPZKOJR-NTEUORMPSA-N -1 0 436.107 4.325 50 10 IICARM CCOc1cc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)ccc1OCc1ccccc1F ZINC000001082556 568657517 /nfs/dbraw/zinc/65/75/17/568657517.db2.gz GBMINMYPBGHZFG-VCHYOVAHSA-N -1 0 447.509 4.089 50 10 IICARM CC(C)n1[nH]c(=O)c2c1nc1c3ccc(O)c([O-])c3oc1c2-c1ccc2c(c1)OCCO2 ZINC000085879137 568838975 /nfs/dbraw/zinc/83/89/75/568838975.db2.gz CHOFXPOQYAMUPD-UHFFFAOYSA-N -1 0 433.420 4.054 50 10 biogenic IICARM O=C1[N-]C(=S)N(c2ccc(Cl)c(Cl)c2)C(=O)C1=CNCc1ccc(Cl)cc1 ZINC000102908573 568890154 /nfs/dbraw/zinc/89/01/54/568890154.db2.gz DIGGYBWAVKHZFI-LCYFTJDESA-N -1 0 440.739 4.068 50 10 IICARM COc1ccc(N2CC[NH+](Cc3c4c(C(=O)c5ccco5)coc4ccc3[O-])CC2)cc1 ZINC000252509269 569188499 /nfs/dbraw/zinc/18/84/99/569188499.db2.gz YIYPPJZTKFKBPZ-UHFFFAOYSA-N -1 0 432.476 4.293 50 10 biogenic IICARM CCCCC(CCCC)NC=C1C(=O)[N-]C(=O)N(c2ccc(Br)cc2)C1=O ZINC000214997731 569213723 /nfs/dbraw/zinc/21/37/23/569213723.db2.gz SKCALVCPKXMROU-GHRIWEEISA-N -1 0 436.350 4.254 50 10 IICARM COC(=O)C[C@@H](c1cccs1)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096222691 569387156 /nfs/dbraw/zinc/38/71/56/569387156.db2.gz QOUHRZBJCYOHRS-ZDUSSCGKSA-N -1 0 438.457 4.333 50 10 biogenic IICARM O=C1[N-]C(=O)N(CCc2ccccc2)C(=O)/C1=C\c1cn(Cc2ccccc2)c2ccccc12 ZINC000009075964 569500226 /nfs/dbraw/zinc/50/02/26/569500226.db2.gz KSXJCDZCYNDKGP-ULJHMMPZSA-N -1 0 449.510 4.394 50 10 IICARM C[C@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)SC1=S ZINC000010232793 569579372 /nfs/dbraw/zinc/57/93/72/569579372.db2.gz OZHAEYSYUMWGOQ-BNUBCSQOSA-N -1 0 438.870 4.183 50 10 IICARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccccc3OCc3cccc(F)c3)C2=O)cc1 ZINC000001175692 132238465 /nfs/dbraw/zinc/23/84/65/132238465.db2.gz WWQOSJOSCLOYKX-KGENOOAVSA-N -1 0 446.434 4.080 50 10 IICARM Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cc(C)ccc3C)C2=O)c(C)n1-c1ccc(O)cc1 ZINC000009805839 132329237 /nfs/dbraw/zinc/32/92/37/132329237.db2.gz FVTNCVJVFFNCGZ-FYJGNVAPSA-N -1 0 445.544 4.248 50 10 IICARM Cc1cccc(C)c1OCCn1cccc1C=C1C(=O)[N-]C(=O)N(c2ccc(F)cc2)C1=O ZINC000013749879 132354417 /nfs/dbraw/zinc/35/44/17/132354417.db2.gz BTGIOCBBJNGEEQ-RCCKNPSSSA-N -1 0 447.466 4.194 50 10 IICARM COc1cc(/C=C2\C(=O)N(c3ccc(Cl)c(C(=O)[O-])c3)N=C2C)cc2sc(=O)oc21 ZINC000012412705 521960981 /nfs/dbraw/zinc/96/09/81/521960981.db2.gz CWDOAYXEHRQADW-XGICHPGQSA-N -1 0 444.852 4.021 50 10 IICARM Cc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)c(C)n1-c1ccccc1F ZINC000012363112 526088256 /nfs/dbraw/zinc/08/82/56/526088256.db2.gz AWBAHRDHMLSJKP-VBKFSLOCSA-N -1 0 437.471 4.204 50 10 IICARM O=C1[N-]N(c2ccc(Br)cc2)C(=O)/C1=C/c1ccc(OCc2ccccc2)cc1 ZINC000033341648 527080498 /nfs/dbraw/zinc/08/04/98/527080498.db2.gz RQWNRRHPIXDKRB-KGENOOAVSA-N -1 0 449.304 4.490 50 10 IICARM CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc(Cl)c1OCC ZINC000000671235 535659382 /nfs/dbraw/zinc/65/93/82/535659382.db2.gz VTJJNKUGWMTSCH-YBEGLDIGSA-N -1 0 428.872 4.112 50 10 IICARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4ccc([N+](=O)[O-])cc4)o3)C2=O)cc1 ZINC000009427567 536184038 /nfs/dbraw/zinc/18/40/38/536184038.db2.gz YHQBNCJKHSSODT-UYRXBGFRSA-N -1 0 431.404 4.084 50 10 IICARM NC(=O)c1c([N-]S(=O)(=O)c2ccc(Br)cc2)sc2c1CCCCCC2 ZINC000000994537 555598019 /nfs/dbraw/zinc/59/80/19/555598019.db2.gz QQLQWWLGERPELC-UHFFFAOYSA-N -1 0 443.388 4.069 50 10 IICARM O=C([O-])c1cccc(NC(=O)CCN2C(=O)/C(=C/c3ccccc3Cl)SC2=S)c1 ZINC000002228706 555760312 /nfs/dbraw/zinc/76/03/12/555760312.db2.gz XOURRFJGUCGWGM-WJDWOHSUSA-N -1 0 446.937 4.268 50 10 IICARM Cc1ccc(C)c(S(=O)(=O)[N-]c2ccc3c4c(cc(=O)n3C)-c3ccccc3C(=O)c24)c1 ZINC000003368561 555927521 /nfs/dbraw/zinc/92/75/21/555927521.db2.gz QUWSWNZJGLPHPK-UHFFFAOYSA-N -1 0 444.512 4.168 50 10 IICARM COc1cc(/C=C2\SC(=S)N(CC(=O)[O-])C2=O)ccc1OCc1ccc(Cl)cc1 ZINC000013009813 556435436 /nfs/dbraw/zinc/43/54/36/556435436.db2.gz HUDLKZVIIXLCKO-MFOYZWKCSA-N -1 0 449.937 4.213 50 10 IICARM COc1cc(/C=C2/C(=O)[N-]N(c3ccc(Cl)cc3)C2=O)ccc1OCc1ccccc1 ZINC000013577236 556526881 /nfs/dbraw/zinc/52/68/81/556526881.db2.gz LWSFGNYKXYVXBI-MOSHPQCFSA-N -1 0 434.879 4.389 50 10 IICARM O=C1[N-]C(=O)N(Cc2ccco2)C(=O)/C1=C/c1cccn1Cc1ccc(Cl)cc1Cl ZINC000013687465 556711396 /nfs/dbraw/zinc/71/13/96/556711396.db2.gz CUJQUXGKFAFTPQ-YVLHZVERSA-N -1 0 444.274 4.098 50 10 IICARM N=C1/C(=C/c2ccc(-c3cccc(C(=O)[O-])c3)o2)C(=O)N=C2SC(c3ccccc3)=NN21 ZINC000050989080 556719485 /nfs/dbraw/zinc/71/94/85/556719485.db2.gz ZERBJZQVEPIGAX-XKVLWOBQSA-N -1 0 442.456 4.312 50 10 IICARM CCN1CCc2cc(C=C3C(=O)[N-]C(=O)N(c4ccc(Br)cc4)C3=O)ccc21 ZINC000017198091 557040144 /nfs/dbraw/zinc/04/01/44/557040144.db2.gz AFMDZDBNWKQAKB-ATVHPVEESA-N -1 0 440.297 4.338 50 10 IICARM COc1ccc(S(=O)(=O)[N-]c2nc(-c3ccc(Cl)cc3)cs2)cc1NC(C)=O ZINC000011615550 557211494 /nfs/dbraw/zinc/21/14/94/557211494.db2.gz JTEOVJPAQHHZST-UHFFFAOYSA-N -1 0 437.930 4.231 50 10 IICARM CCN(CC)S(=O)(=O)c1ccc(NC=C2C(=O)N(c3ccc(C)cc3C)N=C2C)cc1 ZINC000103883809 557442613 /nfs/dbraw/zinc/44/26/13/557442613.db2.gz RSFZMSLAKLJFGQ-QNGOZBTKSA-N -1 0 440.569 4.052 50 10 IICARM Cc1ccc(N2NC(=O)/C(=C\c3ccc(-c4ccc(Cl)c(C(=O)[O-])c4)o3)C2=O)cc1C ZINC000016183555 557470591 /nfs/dbraw/zinc/47/05/91/557470591.db2.gz LPXDURNSEICMKK-WOJGMQOQSA-N -1 0 436.851 4.376 50 10 IICARM COc1ccc(/C=C2/SC(=O)N(CCC(=O)Nc3ccc(C(=O)[O-])cc3)C2=S)cc1 ZINC000001800010 568740405 /nfs/dbraw/zinc/74/04/05/568740405.db2.gz LHRHGXUZCIVCHT-SFQUDFHCSA-N -1 0 442.518 4.259 50 10 IICARM COc1cc(/C=C2\SC(=S)N([C@@H](C)C(=O)[O-])C2=O)ccc1OCc1ccc(C)cc1 ZINC000001281964 568776293 /nfs/dbraw/zinc/77/62/93/568776293.db2.gz HZWOAPJQURMERP-KVMVOAJRSA-N -1 0 443.546 4.257 50 10 IICARM O=C([O-])CCCC(=O)N1N=C(c2ccc(Br)cc2)C[C@@H]1c1ccccc1O ZINC000009909688 569150341 /nfs/dbraw/zinc/15/03/41/569150341.db2.gz DLMYXTHCMWFPJR-QGZVFWFLSA-N -1 0 431.286 4.087 50 10 IICARM COC(=O)C1=C(C)N(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc(C(=O)[O-])cc1 ZINC000002301765 569271443 /nfs/dbraw/zinc/27/14/43/569271443.db2.gz CCGINJVLLRWTPH-BOPFTXTBSA-N -1 0 442.265 4.025 50 10 IICARM COc1cc([N-]S(=O)(=O)c2ccc(C)cc2)c(C(=O)c2ccc(C)cc2)cc1OC ZINC000002312248 569273002 /nfs/dbraw/zinc/27/30/02/569273002.db2.gz LFJIGOPQJAQMJO-UHFFFAOYSA-N -1 0 425.506 4.352 50 10 IICARM CCc1cc2c(=O)c(-c3nc4ccccc4s3)coc2c(CN2CCN(C)CC2)c1[O-] ZINC000019898681 569331899 /nfs/dbraw/zinc/33/18/99/569331899.db2.gz STPYUMDEPWRAHU-UHFFFAOYSA-N -1 0 435.549 4.085 50 10 IICARM COc1cc([N+](=O)[O-])ccc1-n1cccc1C=C1C(=O)[N-]C(=O)N(c2ccc(C)cc2)C1=O ZINC000020210157 569356147 /nfs/dbraw/zinc/35/61/47/569356147.db2.gz JVEKMFMGFXRGAA-PDGQHHTCSA-N -1 0 446.419 4.209 50 10 IICARM Cc1cc(N2Cc3ccccc3C2)ccc1/C=C1/C(=O)[N-]C(=O)N(C2CCCCC2)C1=O ZINC000004087207 569458744 /nfs/dbraw/zinc/45/87/44/569458744.db2.gz MDGANJBJWVBNMS-UCQKPKSFSA-N -1 0 429.520 4.310 50 10 IICARM CCc1ccc(S(=O)(=O)Nc2cc(SCCC(=O)[O-])c(O)c3ccccc23)cc1 ZINC000008834636 569477969 /nfs/dbraw/zinc/47/79/69/569477969.db2.gz JNYAESHEZPSMSG-UHFFFAOYSA-N -1 0 431.535 4.475 50 10 IICARM COc1ccc2[nH]cc(/C=C3\SC(=S)N([C@H](Cc4ccccc4)C(=O)[O-])C3=O)c2c1 ZINC000009485185 569539615 /nfs/dbraw/zinc/53/96/15/569539615.db2.gz UEEILFGJBHVNAT-HSNFWNHWSA-N -1 0 438.530 4.074 50 10 IICARM CSc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000001186477 132238867 /nfs/dbraw/zinc/23/88/67/132238867.db2.gz RUGSJVZQCVYYJK-XNTDXEJSSA-N -1 0 433.352 4.002 50 10 IICARM Cc1cc(N2C(=O)[N-]C(=O)C(=Cc3ccc(C)c([N+](=O)[O-])c3)C2=O)ccc1Br ZINC000001211217 132239882 /nfs/dbraw/zinc/23/98/82/132239882.db2.gz HJFDGOHQASQCGU-RIYZIHGNSA-N -1 0 444.241 4.481 50 10 IICARM Cc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)c(C)n1-c1ccc2c(c1)OCO2 ZINC000002233906 132249565 /nfs/dbraw/zinc/24/95/65/132249565.db2.gz YFOXVHQLTYTMEC-RGVLZGJSSA-N -1 0 443.459 4.002 50 10 IICARM O=C([O-])c1ccc(Nc2cc(N3CCOCC3)c3noc4c3c2C(=O)c2ccccc2-4)cc1 ZINC000002457275 132254484 /nfs/dbraw/zinc/25/44/84/132254484.db2.gz UMGCDNSPXNSYKS-UHFFFAOYSA-N -1 0 441.443 4.318 50 10 IICARM Cc1ccc(N2C(=O)/C(=C/c3ccc(Br)s3)C(=O)[N-]C2=S)cc1Cl ZINC000009262698 132311577 /nfs/dbraw/zinc/31/15/77/132311577.db2.gz FHVWDDOBSWYFQI-YRNVUSSQSA-N -1 0 441.759 4.304 50 10 IICARM Cc1cc(C=C2C(=O)[N-]C(=O)N(c3ccccc3C)C2=O)c(C)n1-c1ccc(N(C)C)cc1 ZINC000009265363 132311912 /nfs/dbraw/zinc/31/19/12/132311912.db2.gz UNJARVPFGBMJBX-JCMHNJIXSA-N -1 0 442.519 4.135 50 10 IICARM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4ccc(C)c([N+](=O)[O-])c4)o3)C2=O)cc1 ZINC000009435976 132317698 /nfs/dbraw/zinc/31/76/98/132317698.db2.gz SFFZGOOTOGPFSM-PDGQHHTCSA-N -1 0 431.404 4.138 50 10 IICARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(C)n(-c4ccccc4)c3C)C2=O)cc1Cl ZINC000013551221 132349691 /nfs/dbraw/zinc/34/96/91/132349691.db2.gz GAXJEQWDBUDMTL-UNOMPAQXSA-N -1 0 449.894 4.423 50 10 IICARM O=C1[N-]C(=O)N(c2cccc(Cl)c2)C(=O)C1=CN=c1[nH]c2ccc(Cl)cc2s1 ZINC000013615020 132351906 /nfs/dbraw/zinc/35/19/06/132351906.db2.gz YXUYUTGUGRNQOY-WQLSENKSSA-N -1 0 433.276 4.182 50 10 IICARM COc1cc(/C=C2\SC(=S)N(c3ccc(C)c(C)c3)C2=O)ccc1OCC(=O)[O-] ZINC000016312084 521976060 /nfs/dbraw/zinc/97/60/60/521976060.db2.gz MKVMUPCDDYTMOM-ZDLGFXPLSA-N -1 0 429.519 4.181 50 10 IICARM O=C([O-])CCCN1C(=O)/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)s2)SC1=S ZINC000069491329 527584097 /nfs/dbraw/zinc/58/40/97/527584097.db2.gz DJZZEVTXQIENJY-GDNBJRDFSA-N -1 0 434.520 4.389 50 10 IICARM COc1ccc(N2C(=O)/C(=C\c3ccc(-c4ccc(Cl)cc4)o3)C(=O)[N-]C2=S)cc1 ZINC000006645256 536657313 /nfs/dbraw/zinc/65/73/13/536657313.db2.gz UJGLZKOHYJQTRS-PDGQHHTCSA-N -1 0 438.892 4.440 50 10 IICARM Cc1ccc(OCCCOc2ccccc2/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)cc1 ZINC000002180347 555753338 /nfs/dbraw/zinc/75/33/38/555753338.db2.gz LQSWQFMXKWRSCG-PTGBLXJZSA-N -1 0 428.488 4.304 50 10 IICARM CCCOc1cc(N(CC)CC)ccc1/C=C1\C(=O)[N-]N(c2cccc(Cl)c2)C1=O ZINC000002771645 555815963 /nfs/dbraw/zinc/81/59/63/555815963.db2.gz AWQSTPNSCBBQMY-DEDYPNTBSA-N -1 0 427.932 4.436 50 10 IICARM CCOc1c(Cl)cc(/C=C2/C(=O)[N-]C(=S)N(c3cccc(C)c3C)C2=O)cc1OC ZINC000015013458 556484560 /nfs/dbraw/zinc/48/45/60/556484560.db2.gz ZEGDJTDYXSWTKP-DHDCSXOGSA-N -1 0 444.940 4.195 50 10 IICARM COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccccc3F)C2=O)ccc1OCc1ccccc1 ZINC000015822986 556554212 /nfs/dbraw/zinc/55/42/12/556554212.db2.gz OAIOEOFXQOIUIS-AQTBWJFISA-N -1 0 446.434 4.080 50 10 IICARM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4ccccc4[N+](=O)[O-])o3)C2=O)cc1C ZINC000017058200 556654720 /nfs/dbraw/zinc/65/47/20/556654720.db2.gz RIJNKDOQMXZDEB-LDADJPATSA-N -1 0 431.404 4.342 50 10 IICARM Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1ncc(Br)cc1Br ZINC000017136170 556669498 /nfs/dbraw/zinc/66/94/98/556669498.db2.gz WQDXMPSRBIRFRH-LCYFTJDESA-N -1 0 436.107 4.325 50 10 IICARM Cc1ccc(N2C(=O)C(=Cc3cc(Br)ccc3O)C(=O)[N-]C2=S)cc1C ZINC000034138524 556790983 /nfs/dbraw/zinc/79/09/83/556790983.db2.gz ZTYWHIBEBXJZFY-DHDCSXOGSA-N -1 0 431.311 4.443 50 10 IICARM CCC(/C=C1\Sc2ccc(OC)cc2N1CC)=C1/SC(=S)N(CC(=O)[O-])C1=O ZINC000025575177 557215215 /nfs/dbraw/zinc/21/52/15/557215215.db2.gz ZIJWUKZCGLJFHC-BNGODIFKSA-N -1 0 436.580 4.078 50 10 IICARM CN(C)c1ccc([C@@H]2[C@H]3C(=O)N(c4cccc(Cl)c4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000102707930 557367138 /nfs/dbraw/zinc/36/71/38/557367138.db2.gz XNHDMZWCNVWVKI-DNVJHFABSA-N -1 0 447.922 4.457 50 10 IICARM O=C([O-])CCNC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1cccc(Br)c1)N2 ZINC000103020626 557416354 /nfs/dbraw/zinc/41/63/54/557416354.db2.gz ITDQRMWGFUPFSL-WWMYMODYSA-N -1 0 441.325 4.480 50 10 IICARM CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc1Cl ZINC000015769412 557463743 /nfs/dbraw/zinc/46/37/43/557463743.db2.gz QZFAHVUDPAIYKF-NTEUORMPSA-N -1 0 449.688 4.168 50 10 IICARM O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)[N-]c3nc(-c4ccccc4)cs3)ccc21 ZINC000006089025 568823321 /nfs/dbraw/zinc/82/33/21/568823321.db2.gz ISZWOXIDLVNYGU-UHFFFAOYSA-N -1 0 446.509 4.386 50 10 IICARM COc1ccc(C(=O)c2cc(OC)c(OC)cc2[N-]S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000002286920 569263944 /nfs/dbraw/zinc/26/39/44/569263944.db2.gz PLLFTSJEHIIEQZ-UHFFFAOYSA-N -1 0 441.505 4.053 50 10 IICARM COc1ccc([C@H]2CC(=O)Oc3c(O)c([O-])c4c(=O)cc(-c5ccccc5)oc4c32)cc1 ZINC000096114095 569382747 /nfs/dbraw/zinc/38/27/47/569382747.db2.gz PDRHDYOOTFTDAG-MRXNPFEDSA-N -1 0 430.412 4.321 50 10 biogenic IICARM COC(=O)C[C@H]1c2cccnc2Oc2c(O)c(=O)c3c([O-])cc(-c4ccccc4)oc-3c21 ZINC000096221062 569386750 /nfs/dbraw/zinc/38/67/50/569386750.db2.gz YRYFETJUZSNNOB-AWEZNQCLSA-N -1 0 431.400 4.067 50 10 biogenic IICARM Cc1cc(/C=C2\C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)c(C)n1-c1cccc(Cl)c1C ZINC000004087030 569458757 /nfs/dbraw/zinc/45/87/57/569458757.db2.gz VTXCABQQTASRJY-WOJGMQOQSA-N -1 0 437.883 4.311 50 10 IICARM CCOC(=O)c1[nH]c2ccccc2c1C=C1C(=O)[N-]C(=O)N(c2ccc(OCC)cc2)C1=O ZINC000038175663 569462263 /nfs/dbraw/zinc/46/22/63/569462263.db2.gz KXMHZBSZRYRGJF-AQTBWJFISA-N -1 0 447.447 4.250 50 10 IICARM CCOc1ccc(S(=O)(=O)Nc2cc(SCCC(=O)[O-])c(O)c3ccccc23)cc1 ZINC000008870768 569480623 /nfs/dbraw/zinc/48/06/23/569480623.db2.gz BJESOVIMAVAUGO-UHFFFAOYSA-N -1 0 447.534 4.312 50 10 IICARM CN1CCc2c(sc3c2C(=O)N[C@H](c2cc(Cl)cc(Br)c2[O-])N3)C1 ZINC000009045265 569498063 /nfs/dbraw/zinc/49/80/63/569498063.db2.gz STJKRVRIJJCINT-AWEZNQCLSA-N -1 0 428.739 4.286 50 10 IICARM CC[C@H](C)c1ccccc1OCCn1c(C)c(C=C2C(=O)[N-]C(=O)NC2=O)c2ccccc21 ZINC000009246768 569515454 /nfs/dbraw/zinc/51/54/54/569515454.db2.gz YWASZOPHXWIVJM-INIZCTEOSA-N -1 0 445.519 4.292 50 10 IICARM CC[C@@H](C)c1ccccc1OCCn1c(C)c(C=C2C(=O)[N-]C(=O)NC2=O)c2ccccc21 ZINC000009246766 569515460 /nfs/dbraw/zinc/51/54/60/569515460.db2.gz YWASZOPHXWIVJM-MRXNPFEDSA-N -1 0 445.519 4.292 50 10 IICARM Cc1ccc(N2C(=O)CC(N3C(=O)C(=Cc4ccc(Cl)cc4)SC3=S)=C2[O-])cc1 ZINC000009334855 569523224 /nfs/dbraw/zinc/52/32/24/569523224.db2.gz LQYKGZNJNUAIKR-FCNRDGCESA-N -1 0 442.949 4.182 50 10 IICARM COc1cccc(CNc2ccc(S(=O)(=O)[N-]c3nc4ccccc4s3)cc2)c1O ZINC000103266485 569586979 /nfs/dbraw/zinc/58/69/79/569586979.db2.gz OWHBVKBNNRYMIN-UHFFFAOYSA-N -1 0 441.534 4.423 50 10 in-vitro IICARM CC[C@@H](C)Oc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)cc1Cl ZINC000001147558 132237392 /nfs/dbraw/zinc/23/73/92/132237392.db2.gz YQCSSUPYTOHHFL-HLVNSREUSA-N -1 0 432.904 4.488 50 10 IICARM CC[C@H](C)Oc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)cc1Cl ZINC000001147561 132237436 /nfs/dbraw/zinc/23/74/36/132237436.db2.gz YQCSSUPYTOHHFL-LQELWAHVSA-N -1 0 432.904 4.488 50 10 IICARM CCN(CC)c1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)c(C)c3)C2=O)o1 ZINC000001211139 132239781 /nfs/dbraw/zinc/23/97/81/132239781.db2.gz XHDROLGXHUVSER-RVDMUPIBSA-N -1 0 446.301 4.068 50 10 IICARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCc4ccccc4F)cc3)C2=O)cc1 ZINC000006645241 132277963 /nfs/dbraw/zinc/27/79/63/132277963.db2.gz BBRHFXGOVSVYHD-STZFKDTASA-N -1 0 446.434 4.080 50 10 IICARM O=C1[N-]C(=O)N(C2CCCCC2)C(=O)/C1=C/c1ccc2c(c1)CCCN2Cc1ccccc1 ZINC000009009744 132300650 /nfs/dbraw/zinc/30/06/50/132300650.db2.gz YPCXQYSJFAIFCG-HAVVHWLPSA-N -1 0 443.547 4.434 50 10 IICARM O=C1[N-]C(=O)N(c2ccccc2)C(=O)/C1=C\c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1 ZINC000009311435 132313412 /nfs/dbraw/zinc/31/34/12/132313412.db2.gz IQIBYKVPOKOEQH-PTNGSMBKSA-N -1 0 437.795 4.175 50 10 IICARM COC(=O)c1c(NC(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C(=O)[O-])sc2c1CC[C@H](C(C)(C)C)C2 ZINC000017098565 521768123 /nfs/dbraw/zinc/76/81/23/521768123.db2.gz AOFOZLCGOQZXJB-HVCLXXKLSA-N -1 0 433.570 4.371 50 10 IICARM COc1ccc(N2CCN([C@H](c3sc4nc(C)nn4c3[O-])c3cccc(C)c3)CC2)cc1 ZINC000022627301 524434870 /nfs/dbraw/zinc/43/48/70/524434870.db2.gz QKNNKSIJQCZOCL-NRFANRHFSA-N -1 0 449.580 4.033 50 10 IICARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccn3Cc3ccccc3Cl)C2=O)cc1 ZINC000013661862 536184082 /nfs/dbraw/zinc/18/40/82/536184082.db2.gz WFVXGSYSPJIMCU-ZHZULCJRSA-N -1 0 433.895 4.419 50 10 IICARM COC(=O)c1ccc(N2[N-]C(=O)/C(=C/c3ccc(-c4ccc(C)c(Cl)c4)o3)C2=O)cc1 ZINC000000666829 555528940 /nfs/dbraw/zinc/52/89/40/555528940.db2.gz RIBMFHVFWMGODT-PDGQHHTCSA-N -1 0 436.851 4.156 50 10 IICARM CCOC(=O)c1c(NC(=O)[C@H]2CC(Cl)=CC[C@H]2C(=O)[O-])sc2c1CCCCC2 ZINC000002273700 555764482 /nfs/dbraw/zinc/76/44/82/555764482.db2.gz AGNVPCNTOKYBED-OCCSQVGLSA-N -1 0 425.934 4.366 50 10 IICARM O=C([O-])c1ccccc1NC(=O)CCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S ZINC000002307251 555767601 /nfs/dbraw/zinc/76/76/01/555767601.db2.gz HFWQABYFINSMAW-WJDWOHSUSA-N -1 0 446.937 4.268 50 10 IICARM O=C([O-])CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccccc2)SC1=S ZINC000002346320 555770732 /nfs/dbraw/zinc/77/07/32/555770732.db2.gz ZAUCUBQEDCQPEH-AQTBWJFISA-N -1 0 435.530 4.215 50 10 IICARM CCOc1cccc2ccc(/C=C3/SC(=S)N([C@@H](CCSC)C(=O)[O-])C3=O)nc21 ZINC000013693593 556282859 /nfs/dbraw/zinc/28/28/59/556282859.db2.gz HUNRZRPKVKMEOW-LUYJPIOASA-N -1 0 448.591 4.041 50 10 IICARM CC1=NN(c2ccc(C(=O)[O-])cc2)C(=O)/C1=C/c1ccc(-c2ccc3c(c2)COC3=O)o1 ZINC000100589965 556627666 /nfs/dbraw/zinc/62/76/66/556627666.db2.gz ZDHXDELNGINRKE-RGVLZGJSSA-N -1 0 428.400 4.121 50 10 IICARM O=C([O-])CN1C(=O)/C(=C\c2ccc(-c3ccccc3Br)s2)SC1=S ZINC000023081033 557062700 /nfs/dbraw/zinc/06/27/00/557062700.db2.gz HZUUPPWLCGCSNZ-NTUHNPAUSA-N -1 0 440.365 4.463 50 10 IICARM CC(C)[C@@H](C(=O)[O-])N1C(=O)/C(=C/C(Cl)=C\c2ccc([N+](=O)[O-])cc2)SC1=S ZINC000011582518 557204363 /nfs/dbraw/zinc/20/43/63/557204363.db2.gz PRYFAIRNMBRKEO-XFOVREJOSA-N -1 0 426.903 4.028 50 10 IICARM CCC[C@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)SC1=S ZINC000001797774 562924769 /nfs/dbraw/zinc/92/47/69/562924769.db2.gz GODLRAGMYVGEGJ-KWZJRMENSA-N -1 0 432.479 4.309 50 10 IICARM O=C([O-])[C@H](Cc1ccccc1)[NH2+]Cc1c([O-])ccc2c(=O)c(Oc3ccccc3)coc21 ZINC000000971249 568647571 /nfs/dbraw/zinc/64/75/71/568647571.db2.gz ZVCXOHIZHLNYNV-FQEVSTJZSA-N -1 0 431.444 4.076 50 10 biogenic IICARM COc1cc(/C=C2\C(=O)N(c3cccc(C(=O)[O-])c3)N=C2C)ccc1OC(=O)c1ccco1 ZINC000016160886 568871989 /nfs/dbraw/zinc/87/19/89/568871989.db2.gz LRORSTFUAHXCFD-WQRHYEAKSA-N -1 0 446.415 4.012 50 10 IICARM Cc1cc(C)cc(N2C(=O)[N-]C(=O)C(=Cc3ccc(I)cc3)C2=O)c1 ZINC000027520663 569218239 /nfs/dbraw/zinc/21/82/39/569218239.db2.gz ZIJQFXRELLBBJY-MHWRWJLKSA-N -1 0 446.244 4.415 50 10 IICARM O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/c1ccc(Cl)c(Cl)c1 ZINC000002344631 569275447 /nfs/dbraw/zinc/27/54/47/569275447.db2.gz AHTWDEQYVCMCAK-KPKJPENVSA-N -1 0 440.080 4.422 50 10 IICARM COc1cc(C)c(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Cl)c3Cl)C2=O)cc1C ZINC000096234377 569387900 /nfs/dbraw/zinc/38/79/00/569387900.db2.gz ZSTINZDMOFUOIV-UKTHLTGXSA-N -1 0 435.332 4.450 50 10 IICARM COC(=O)c1[nH]c2ccccc2c1C=C1C(=O)[N-]C(=O)N(c2c(C)cc(C)cc2C)C1=O ZINC000096580379 569401673 /nfs/dbraw/zinc/40/16/73/569401673.db2.gz XPIWWQGQXUBGDR-BOPFTXTBSA-N -1 0 431.448 4.386 50 10 IICARM O=C([O-])[C@@H](Cc1ccccc1)[NH2+]Cc1c([O-])ccc2c(=O)c(Oc3ccccc3)coc21 ZINC000008743448 569473005 /nfs/dbraw/zinc/47/30/05/569473005.db2.gz ZVCXOHIZHLNYNV-HXUWFJFHSA-N -1 0 431.444 4.076 50 10 IICARM CCN(CC)c1ccc(NC=C2C(=O)[N-]C(=S)N(c3ccc(C(C)C)cc3)C2=O)cc1 ZINC000009355039 569525201 /nfs/dbraw/zinc/52/52/01/569525201.db2.gz FYLMMATUOUZNCE-RCCKNPSSSA-N -1 0 436.581 4.400 50 10 IICARM O=C1[N-]C(=O)N(c2cccc(Cl)c2)C(=O)/C1=C/c1cccn1-c1ccc(Cl)cc1 ZINC000001173046 132238245 /nfs/dbraw/zinc/23/82/45/132238245.db2.gz GPMYZINBIBQWPV-LDADJPATSA-N -1 0 426.259 4.451 50 10 IICARM Cc1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc1[N+](=O)[O-] ZINC000001172686 132238284 /nfs/dbraw/zinc/23/82/84/132238284.db2.gz GYOSOSQLYUADGI-RIYZIHGNSA-N -1 0 430.214 4.172 50 10 IICARM COc1ccc(Cl)cc1/C=C1\C(=O)[N-]C(=S)N(c2cccc(Cl)c2Cl)C1=O ZINC000001176851 132238415 /nfs/dbraw/zinc/23/84/15/132238415.db2.gz VVGFCZKYVSGXIG-DHZHZOJOSA-N -1 0 441.723 4.487 50 10 IICARM Cc1ccc(N2C(=O)C(=Cc3cccn3-c3ccc(N(C)C)cc3)C(=O)[N-]C2=S)cc1C ZINC000009111404 132303215 /nfs/dbraw/zinc/30/32/15/132303215.db2.gz KQRYANHTOKMBJF-JCMHNJIXSA-N -1 0 444.560 4.403 50 10 IICARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccn3Cc3cccc(C)c3)C2=O)cc1Cl ZINC000013551605 132349684 /nfs/dbraw/zinc/34/96/84/132349684.db2.gz PAFTYPIXJGJYCI-XDHOZWIPSA-N -1 0 449.894 4.173 50 10 IICARM CC(C)Oc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000022216194 519778287 /nfs/dbraw/zinc/77/82/87/519778287.db2.gz WCWFJGINEIMFHI-GZTJUZNOSA-N -1 0 445.338 4.068 50 10 IICARM CCN(CC)c1ccc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)c(OC)c1 ZINC000012362860 520879660 /nfs/dbraw/zinc/87/96/60/520879660.db2.gz XOSJOJNFPLCYCK-PDGQHHTCSA-N -1 0 443.956 4.026 50 10 IICARM Cc1ccc(N2C(=O)CC(N3C(=O)C(=CC=Cc4ccccc4)SC3=S)=C2[O-])cc1 ZINC000012377737 524922545 /nfs/dbraw/zinc/92/25/45/524922545.db2.gz DNRROVRYDPUHRR-FGHGPBMPSA-N -1 0 434.542 4.085 50 10 IICARM COc1ccc(N2C(=O)/C(=C\c3cc(C)n(-c4cccc(F)c4)c3C)C(=O)[N-]C2=S)cc1 ZINC000000660737 536658369 /nfs/dbraw/zinc/65/83/69/536658369.db2.gz VXWCLHAHSSSGDM-MTJSOVHGSA-N -1 0 449.507 4.073 50 10 IICARM COc1ccc(N2C(=O)/C(=C\c3cccc(OCc4ccccc4)c3)C(=O)[N-]C2=S)cc1 ZINC000006645273 536659700 /nfs/dbraw/zinc/65/97/00/536659700.db2.gz SRMFCIVXWYBWMY-JCMHNJIXSA-N -1 0 444.512 4.106 50 10 IICARM CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(Cl)c1OCC ZINC000002947080 555865453 /nfs/dbraw/zinc/86/54/53/555865453.db2.gz XEKSMVDWGLBKTG-OQLLNIDSSA-N -1 0 449.290 4.457 50 10 IICARM CCOC(=O)c1c(NC(=O)[C@@H]2CC(Cl)=CC[C@@H]2C(=O)[O-])sc2c1CCCCC2 ZINC000004229225 555977787 /nfs/dbraw/zinc/97/77/87/555977787.db2.gz AGNVPCNTOKYBED-GXTWGEPZSA-N -1 0 425.934 4.366 50 10 IICARM CC[C@@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(-c3ccc(C)cc3[N+](=O)[O-])o2)SC1=S ZINC000008763415 556211752 /nfs/dbraw/zinc/21/17/52/556211752.db2.gz BSNTVMXKBADNQE-WFSQQTBHSA-N -1 0 432.479 4.228 50 10 IICARM CCOc1cc(/C=C2/C(=O)N(c3ccc(C(=O)[O-])cc3)N=C2C)cc(Br)c1O ZINC000015930366 556565102 /nfs/dbraw/zinc/56/51/02/556565102.db2.gz SYSVZFJWBHFZLC-OVCLIPMQSA-N -1 0 445.269 4.058 50 10 IICARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)ccc1O ZINC000016688762 556627052 /nfs/dbraw/zinc/62/70/52/556627052.db2.gz WITFYJQILONNKI-ZROIWOOFSA-N -1 0 431.242 4.060 50 10 IICARM CN(C)c1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4)C([O-])=C3ON2c2ccc(Cl)cc2)cc1 ZINC000137841629 556698836 /nfs/dbraw/zinc/69/88/36/556698836.db2.gz UPKRAJVVJLFKFB-YTFSRNRJSA-N -1 0 447.922 4.457 50 10 IICARM COc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(OCc4ccc(C)cc4)cc3)C2=O)cc1 ZINC000002978587 557134403 /nfs/dbraw/zinc/13/44/03/557134403.db2.gz QWWQGDIZEOPDSR-HZHRSRAPSA-N -1 0 442.471 4.249 50 10 IICARM CC(=O)c1ccc(-n2c(C)cc(C=C3C(=O)[N-]C(=O)N(c4ccc(C)cc4)C3=O)c2C)cc1 ZINC000016247967 557154170 /nfs/dbraw/zinc/15/41/70/557154170.db2.gz LGVLOCAESARYJX-UCQKPKSFSA-N -1 0 441.487 4.272 50 10 IICARM O=C(Oc1ccc(C=C2C(=O)[N-]C(=O)NC2=O)cc1)c1sc2ccccc2c1Cl ZINC000026965324 557252785 /nfs/dbraw/zinc/25/27/85/557252785.db2.gz RMDLBOCHWUZCFE-UHFFFAOYSA-N -1 0 426.837 4.364 50 10 IICARM Cc1ccc(N2C(=O)CC(N3C(=O)C(=CC=Cc4ccccc4)SC3=S)=C2[O-])cc1 ZINC000100848269 557277232 /nfs/dbraw/zinc/27/72/32/557277232.db2.gz DNRROVRYDPUHRR-QZKJDMMHSA-N -1 0 434.542 4.085 50 10 IICARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4ccc([N+](=O)[O-])cc4)o3)C2=O)cc1 ZINC000015722688 557463385 /nfs/dbraw/zinc/46/33/85/557463385.db2.gz PRQNUTHGHXRDDV-PDGQHHTCSA-N -1 0 433.376 4.370 50 10 IICARM O=C1[N-]C(=O)N(Cc2ccco2)C(=O)C1=Cc1cccn1CCOc1ccccc1Cl ZINC000002389915 562927287 /nfs/dbraw/zinc/92/72/87/562927287.db2.gz HJQSWDZQPUOCLG-GHRIWEEISA-N -1 0 439.855 4.316 50 10 aggregator IICARM Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)c(C)n1-c1cccc(C)c1 ZINC000001150963 568662762 /nfs/dbraw/zinc/66/27/62/568662762.db2.gz FZLMITFLSNQAJW-FYJGNVAPSA-N -1 0 433.508 4.373 50 10 IICARM COc1cc(/C=C2/C(=O)[N-]N(c3cc(Cl)cc(Cl)c3)C2=O)ccc1OCC(C)C ZINC000032099653 568780561 /nfs/dbraw/zinc/78/05/61/568780561.db2.gz WBVOYXJJVLIULZ-FMQZQXMHSA-N -1 0 435.307 4.498 50 10 IICARM Cc1[nH]c2ccc(C)cc2c1C=C1C(=O)[N-]C(=O)N(c2ccc(Br)cc2)C1=O ZINC000036559493 569117779 /nfs/dbraw/zinc/11/77/79/569117779.db2.gz KTWNWMJSVCPBNP-LICLKQGHSA-N -1 0 438.281 4.418 50 10 IICARM Cc1cc(/C=C2/C(=O)[N-]C(=O)N(Cc3ccccc3)C2=O)c(C)n1-c1ccc(Cl)cc1 ZINC000002396655 569298417 /nfs/dbraw/zinc/29/84/17/569298417.db2.gz LFYSEAFGWKRWNP-BKUYFWCQSA-N -1 0 433.895 4.410 50 10 IICARM COc1cccc([C@@H]2CC(=O)Oc3c(O)c([O-])c4c(=O)cc(-c5ccccc5)oc4c32)c1 ZINC000096116354 569383623 /nfs/dbraw/zinc/38/36/23/569383623.db2.gz LSVHCDFGQZKXOA-INIZCTEOSA-N -1 0 430.412 4.321 50 10 biogenic IICARM CCN(CC)c1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(N(CC)CC)cc3)C2=O)cc1 ZINC000001225657 132240414 /nfs/dbraw/zinc/24/04/14/132240414.db2.gz SIVQMBCEQXKWDA-XLNRJJMWSA-N -1 0 434.540 4.045 50 10 IICARM O=C1[N-]C(=S)N(c2ccc(F)cc2)C(=O)C1=Cc1cccn1-c1cccc([N+](=O)[O-])c1 ZINC000002993270 132260197 /nfs/dbraw/zinc/26/01/97/132260197.db2.gz BRROCHWAWVAGNQ-PDGQHHTCSA-N -1 0 436.424 4.196 50 10 IICARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccc(OCc4cccc(F)c4)c3)C2=O)cc1 ZINC000006645272 132278269 /nfs/dbraw/zinc/27/82/69/132278269.db2.gz ROYXPNDAERXLTL-HMAPJEAMSA-N -1 0 446.434 4.080 50 10 IICARM O=C1[N-]C(=O)N(c2cccc(Cl)c2Cl)C(=O)/C1=C/c1cccn1-c1ccc(O)cc1 ZINC000008986296 132299518 /nfs/dbraw/zinc/29/95/18/132299518.db2.gz GLXLATPCGNXTGM-RVDMUPIBSA-N -1 0 442.258 4.156 50 10 IICARM COc1ccc([C@@H]2CC(c3c(C)cc4oc(=O)c5c(c4c3[O-])CCCC5)=NN2)cc1OC ZINC000012297134 525238935 /nfs/dbraw/zinc/23/89/35/525238935.db2.gz VNIHIWUSUPKLNZ-KRWDZBQOSA-N -1 0 434.492 4.142 50 10 biogenic IICARM Cc1c2ccc([O-])c(C[NH2+][C@H](Cc3ccccc3)C(=O)[O-])c2oc(=O)c1Cc1ccccc1 ZINC000035686308 525965771 /nfs/dbraw/zinc/96/57/71/525965771.db2.gz MSSBDBFFFOEGKG-HSZRJFAPSA-N -1 0 443.499 4.183 50 10 IICARM O=C([O-])c1ccc(NC(=O)CCN2C(=O)/C(=C\c3ccc(Cl)cc3)SC2=S)cc1 ZINC000022216072 526375476 /nfs/dbraw/zinc/37/54/76/526375476.db2.gz OOWPMRNPEHSELQ-LFIBNONCSA-N -1 0 446.937 4.268 50 10 IICARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccn3Cc3ccc(Cl)cc3)C2=O)cc1 ZINC000009428370 536184133 /nfs/dbraw/zinc/18/41/33/536184133.db2.gz HGFLAVOOYIRUOD-STZFKDTASA-N -1 0 433.895 4.419 50 10 IICARM O=C1[N-]N(c2ccccc2)C(=O)/C1=C1\c2ccccc2N(Cc2cccc3ccccc32)C1=O ZINC000001089495 555627210 /nfs/dbraw/zinc/62/72/10/555627210.db2.gz FHBFHZPQJBXDGB-OCOZRVBESA-N -1 0 445.478 4.218 50 10 IICARM O=C([O-])c1ccccc1NC(=O)CCN1C(=O)/C(=C\C=C\c2ccccc2)SC1=S ZINC000001150364 555656077 /nfs/dbraw/zinc/65/60/77/555656077.db2.gz WJQXZAFRSDOXCD-PXYULHTISA-N -1 0 438.530 4.171 50 10 IICARM O=C([O-])c1cccc(NC(=O)CCN2C(=O)/C(=C\C=C\c3ccccc3)SC2=S)c1 ZINC000001150907 555656345 /nfs/dbraw/zinc/65/63/45/555656345.db2.gz REKMQJYETOXPRJ-VZGYRVSQSA-N -1 0 438.530 4.171 50 10 IICARM CCN(CC)c1ccc(/C=C2\C(=O)[N-]N(c3ccc(Cl)c(Cl)c3)C2=O)cc1[N+](=O)[O-] ZINC000008384984 556160652 /nfs/dbraw/zinc/16/06/52/556160652.db2.gz LZMQGEIGGNFJFI-NTEUORMPSA-N -1 0 449.294 4.209 50 10 IICARM COC(=O)c1[nH]c2ccccc2c1/C=C1/SC(=S)N(c2ccc(C(=O)[O-])cc2)C1=O ZINC000013688341 556278036 /nfs/dbraw/zinc/27/80/36/556278036.db2.gz ZYIJZYQMDHLRTD-MHWRWJLKSA-N -1 0 438.486 4.059 50 10 IICARM COC(=O)c1[nH]c2ccccc2c1/C=C1/SC(=S)N(c2cccc(C(=O)[O-])c2)C1=O ZINC000013692070 556281719 /nfs/dbraw/zinc/28/17/19/556281719.db2.gz SSMBVHOTILMQPB-MHWRWJLKSA-N -1 0 438.486 4.059 50 10 IICARM O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000017196291 556672589 /nfs/dbraw/zinc/67/25/89/556672589.db2.gz WGAFYZVUWPXWDA-BOPFTXTBSA-N -1 0 437.795 4.379 50 10 IICARM Cc1ccccc1N1C(=O)[C@@H]2ON(c3ccccc3C)[C@H](c3ccc(N(C)C)cc3)[C@@H]2C1=O ZINC000137680014 556697627 /nfs/dbraw/zinc/69/76/27/556697627.db2.gz HZKSZEJINJBVJV-ISJGIBHGSA-N -1 0 441.531 4.421 50 10 IICARM O=c1c2ccc([O-])c(CN3CCN(Cc4ccccc4)CC3)c2occ1-c1ccccc1 ZINC000019793069 556915727 /nfs/dbraw/zinc/91/57/27/556915727.db2.gz SQNHGCJNIXHJHG-UHFFFAOYSA-N -1 0 426.516 4.483 50 10 biogenic IICARM CC[C@H](C)Oc1ccc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)cc1Cl ZINC000019877607 556936075 /nfs/dbraw/zinc/93/60/75/556936075.db2.gz JPEMFESXJMJHJY-KPENOIPVSA-N -1 0 432.904 4.488 50 10 IICARM COc1ccc(N2CCN([C@@H](c3sc4nc(C)nn4c3[O-])c3ccc(C)cc3)CC2)cc1 ZINC000023156905 557032068 /nfs/dbraw/zinc/03/20/68/557032068.db2.gz GSRWXJBSQSCZDM-OAQYLSRUSA-N -1 0 449.580 4.033 50 10 IICARM COC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)/C1=C/c1ccc(C(=O)[O-])cc1 ZINC000033294124 557072261 /nfs/dbraw/zinc/07/22/61/557072261.db2.gz HXZNUYJTKWTFOV-LICLKQGHSA-N -1 0 431.366 4.281 50 10 IICARM Cc1[n-]n(-c2nc(-c3cccc([N+](=O)[O-])c3)cs2)c(=O)c1N=Nc1cccc(CO)c1 ZINC000100505625 557262666 /nfs/dbraw/zinc/26/26/66/557262666.db2.gz KZTRABRZANKBGQ-CCWVLBSLSA-N -1 0 436.453 4.086 50 10 IICARM Cc1ccccc1N1OC2=C([O-])N(c3ccc(F)cc3)C(=O)[C@H]2[C@@H]1c1ccc(N(C)C)cc1 ZINC000102865264 557403929 /nfs/dbraw/zinc/40/39/29/557403929.db2.gz OWNXZFIABYXDMT-HJOGWXRNSA-N -1 0 445.494 4.251 50 10 IICARM Cc1ccc(N2NC(=O)/C(=C/c3ccc(-c4ccc(Cl)c(C(=O)[O-])c4)o3)C2=O)cc1C ZINC000008853432 562965185 /nfs/dbraw/zinc/96/51/85/562965185.db2.gz LPXDURNSEICMKK-WQRHYEAKSA-N -1 0 436.851 4.376 50 10 IICARM COc1cccc2ccc(/C=C3\SC(=S)N(c4ccc(C(=O)[O-])c(O)c4)C3=O)nc21 ZINC000054360838 568940593 /nfs/dbraw/zinc/94/05/93/568940593.db2.gz ZAXTWEZJSHMDAQ-MFOYZWKCSA-N -1 0 438.486 4.053 50 10 IICARM CCOc1cc(/C=C2/SC(=S)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc([N+](=O)[O-])c1[O-] ZINC000037369924 569181828 /nfs/dbraw/zinc/18/18/28/569181828.db2.gz MDAVEUHNNXDADN-OQLLNIDSSA-N -1 0 447.450 4.013 50 10 IICARM O=C([O-])c1ccccc1Nc1cc(N2CCOCC2)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000003742014 569212142 /nfs/dbraw/zinc/21/21/42/569212142.db2.gz PXGBAMLCNWELNV-UHFFFAOYSA-N -1 0 441.443 4.318 50 10 IICARM CCCOc1cc(N(CC)CC)ccc1/C=C1/C(=O)[N-]N(c2cccc(Cl)c2)C1=O ZINC000096577933 569401521 /nfs/dbraw/zinc/40/15/21/569401521.db2.gz AWQSTPNSCBBQMY-MOSHPQCFSA-N -1 0 427.932 4.436 50 10 IICARM Nc1ccc(Nc2nc3ccccc3nc2[N-]S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000003104103 569440219 /nfs/dbraw/zinc/44/02/19/569440219.db2.gz KGDFWIVZJYPVKI-UHFFFAOYSA-N -1 0 425.901 4.410 50 10 IICARM COc1ccc(Cl)c2ccc(/C=C3/SC(=S)N([C@H](C(=O)[O-])C(C)C)C3=O)nc12 ZINC000009422057 569532866 /nfs/dbraw/zinc/53/28/66/569532866.db2.gz RHFBJJRBXZQROT-SBNBMVPLSA-N -1 0 436.942 4.207 50 10 IICARM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)cc(Cl)c1OC(C)C ZINC000001155184 132237864 /nfs/dbraw/zinc/23/78/64/132237864.db2.gz IZKLAQOKJMLESP-RQZCQDPDSA-N -1 0 442.899 4.419 50 10 IICARM COc1cc([N+](=O)[O-])ccc1-c1ccc(C=C2C(=O)[N-]C(=O)N(c3ccccc3)C2=O)o1 ZINC000002936172 132259369 /nfs/dbraw/zinc/25/93/69/132259369.db2.gz OUYLNXHZDVZGHC-SFQUDFHCSA-N -1 0 433.376 4.370 50 10 IICARM Cc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)c(C)n1-c1ccc(O)cc1 ZINC000013540139 132349571 /nfs/dbraw/zinc/34/95/71/132349571.db2.gz ZPSIRJQUNGELAK-NDENLUEZSA-N -1 0 435.867 4.120 50 10 IICARM CCOC(=O)c1[nH]c2ccccc2c1C=C1C(=O)[N-]C(=S)N(c2ccccc2F)C1=O ZINC000013773870 132354528 /nfs/dbraw/zinc/35/45/28/132354528.db2.gz HVYBTMRKXBNOHG-SDNWHVSQSA-N -1 0 437.452 4.155 50 10 IICARM CCOC(=O)c1ccc(-c2ccc(/C=C3\C(=O)[N-]N(c4ccc(C)c(C)c4)C3=O)o2)cc1 ZINC000033347504 521460120 /nfs/dbraw/zinc/46/01/20/521460120.db2.gz VYBUDHXLMRRNHR-KGENOOAVSA-N -1 0 430.460 4.202 50 10 IICARM Cn1c(CCc2cccc([N-]S(=O)(=O)c3cccc4nsnc43)c2)nc2ccccc21 ZINC000021357320 527050260 /nfs/dbraw/zinc/05/02/60/527050260.db2.gz UMQUIEXTOYPALR-UHFFFAOYSA-N -1 0 449.561 4.164 50 10 IICARM O=C([O-])c1ccc(NC(=O)CCCN2C(=O)/C(=C/c3ccc(F)cc3)SC2=S)cc1 ZINC000001265344 555688377 /nfs/dbraw/zinc/68/83/77/555688377.db2.gz QBSRBEJBEGLZOP-ATVHPVEESA-N -1 0 444.509 4.144 50 10 IICARM O=C1/C(=C\c2ccc([O-])c([N+](=O)[O-])c2)SC(=S)N1c1ccc(Br)cc1 ZINC000013810596 556311906 /nfs/dbraw/zinc/31/19/06/556311906.db2.gz KWMFGBBJRPQLKQ-RIYZIHGNSA-N -1 0 437.296 4.469 50 10 IICARM Cc1cccc(OCCCOc2ccccc2/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)c1 ZINC000013942518 556339995 /nfs/dbraw/zinc/33/99/95/556339995.db2.gz SKDPKVWCRMRQII-NKFKGCMQSA-N -1 0 428.488 4.304 50 10 IICARM Cc1cccc(C)c1OCCOc1ccccc1/C=C1\C(=O)[N-]N(c2ccccc2)C1=O ZINC000013943405 556340619 /nfs/dbraw/zinc/34/06/19/556340619.db2.gz JLWPSJUEKWCCRS-OQKWZONESA-N -1 0 428.488 4.223 50 10 IICARM CC(C)SC1=NSC2=NC(=O)/C(=C\c3ccc(-c4cccc(C(=O)[O-])c4)o3)C(=N)N12 ZINC000032957610 556443602 /nfs/dbraw/zinc/44/36/02/556443602.db2.gz XGABSGFYKLEURL-AJUKGGFZSA-N -1 0 440.506 4.363 50 10 IICARM O=C1[N-]C(=O)N(c2ccccc2F)C(=O)/C1=C\c1ccc(OCc2ccccc2F)cc1 ZINC000015836482 556555669 /nfs/dbraw/zinc/55/56/69/556555669.db2.gz RDNINCYCUDEZSY-AQTBWJFISA-N -1 0 434.398 4.210 50 10 IICARM O=C([O-])[C@@H](Cc1ccccc1)N1C(=O)/C(=C/C=C/c2ccc([N+](=O)[O-])cc2)SC1=S ZINC000011582397 557205191 /nfs/dbraw/zinc/20/51/91/557205191.db2.gz LAVLUVFDSPKJCP-UAYXSDCWSA-N -1 0 440.502 4.048 50 10 IICARM CC(=C\c1ccccc1)/C=C1/SC(=S)N([N-]S(=O)(=O)c2ccc(C)cc2)C1=O ZINC000027229629 557259251 /nfs/dbraw/zinc/25/92/51/557259251.db2.gz KCPBIJRLUJKCAR-PYEASBQRSA-N -1 0 430.576 4.036 50 10 IICARM CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Cl)c3C)C2=O)cc(Cl)c1O ZINC000015836927 557467987 /nfs/dbraw/zinc/46/79/87/557467987.db2.gz YOOWGBRISIQJBG-KPKJPENVSA-N -1 0 435.263 4.073 50 10 IICARM Cc1ccc(CNC(=O)c2c[n-]n3c2nc(C)c(Cc2ccc(F)cc2Cl)c3=O)cc1 ZINC000008592932 562952484 /nfs/dbraw/zinc/95/24/84/562952484.db2.gz KMOFBDXPPIUUIJ-UHFFFAOYSA-N -1 0 438.890 4.365 50 10 IICARM Cc1cc(C=C2C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)c(C)n1-c1ccc([N+](=O)[O-])cc1 ZINC000001186869 568736465 /nfs/dbraw/zinc/73/64/65/568736465.db2.gz LORHGCFKNNOCKR-YBFXNURJSA-N -1 0 434.408 4.098 50 10 IICARM COC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)/C1=C\c1ccc(C(=O)[O-])cc1 ZINC000003464421 568749862 /nfs/dbraw/zinc/74/98/62/568749862.db2.gz HXZNUYJTKWTFOV-YVLHZVERSA-N -1 0 431.366 4.281 50 10 IICARM Cc1ccc(N2C(=O)CC(N3C(=O)C(=CC=Cc4ccccc4)SC3=S)=C2[O-])cc1 ZINC000015304156 568754979 /nfs/dbraw/zinc/75/49/79/568754979.db2.gz DNRROVRYDPUHRR-FILYCYRDSA-N -1 0 434.542 4.085 50 10 IICARM COc1ccc(N2CCN(c3ccc(NC(=O)c4ccccc4C)c(C(=O)[O-])c3)CC2)cc1 ZINC000064589580 568935083 /nfs/dbraw/zinc/93/50/83/568935083.db2.gz UBZMIRWREMHASG-UHFFFAOYSA-N -1 0 445.519 4.281 50 10 IICARM COc1ccc([C@H]2CC(=O)Oc3cc([O-])c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c32)cc1 ZINC000096115210 569383175 /nfs/dbraw/zinc/38/31/75/569383175.db2.gz OWLQJAYCMBIRKJ-OAHLLOKOSA-N -1 0 446.411 4.026 50 10 biogenic IICARM CSCC[C@@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc3cccc(Cl)c3n2)SC1=S ZINC000008991152 569495262 /nfs/dbraw/zinc/49/52/62/569495262.db2.gz LDNSTQMFGXNENZ-FYQHACEVSA-N -1 0 438.983 4.296 50 10 IICARM CCN1C(=O)[N-]C(=O)C(=Cc2cn(CCOc3ccc(OC)cc3)c3ccccc23)C1=O ZINC000009109046 569501892 /nfs/dbraw/zinc/50/18/92/569501892.db2.gz KRWDCTYCTCHQNO-ZHZULCJRSA-N -1 0 433.464 4.051 50 10 IICARM N=C1/C(=C/c2ccc(OCC(=O)[O-])cc2)C(=O)N=C2SC(CCC3CCCCC3)=NN21 ZINC000009158766 569508560 /nfs/dbraw/zinc/50/85/60/569508560.db2.gz VRVXKBAAZPZUQS-ZTPJVXOPSA-N -1 0 440.525 4.130 50 10 IICARM COc1ccccc1N1C(=O)[N-]C(=O)C(=Cc2cc(C)n(-c3ccc(C)cc3)c2C)C1=O ZINC000002265516 132250612 /nfs/dbraw/zinc/25/06/12/132250612.db2.gz QZEZLPRTRNUMPL-ZHZULCJRSA-N -1 0 429.476 4.282 50 10 IICARM O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/c1ccc(-c2ccccc2)o1 ZINC000002269042 132250832 /nfs/dbraw/zinc/25/08/32/132250832.db2.gz BCVYNBUZXJFXJG-SFQUDFHCSA-N -1 0 437.249 4.376 50 10 IICARM CC[C@H](C)n1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)c2ccccc21 ZINC000002371559 132253121 /nfs/dbraw/zinc/25/31/21/132253121.db2.gz MUWYVJYOMIBAQC-XKYMITNMSA-N -1 0 431.448 4.007 50 10 IICARM CCOc1ccc(N2C(=O)C(=Cc3cccn3-c3ccc(O)cc3)C(=O)[N-]C2=S)cc1 ZINC000002428002 132254104 /nfs/dbraw/zinc/25/41/04/132254104.db2.gz KGWVDCBGPRTVSM-XSFVSMFZSA-N -1 0 433.489 4.253 50 10 IICARM O=C1[N-]C(=O)N(c2ccc(O)cc2)C(=O)/C1=C/c1ccccc1OCc1ccccc1Cl ZINC000002998414 132260303 /nfs/dbraw/zinc/26/03/03/132260303.db2.gz JXEMWYVBDYRLFO-CPNJWEJPSA-N -1 0 448.862 4.291 50 10 IICARM CCc1ccc(N2C(=O)C(=Cc3cn(CC(=O)OC)c4ccccc34)C(=O)[N-]C2=S)cc1 ZINC000008743668 132292439 /nfs/dbraw/zinc/29/24/39/132292439.db2.gz CSPWUBBQZQEPHK-XDHOZWIPSA-N -1 0 447.516 4.048 50 10 IICARM CC[C@H](C)Oc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)cc1OC ZINC000009262707 132311742 /nfs/dbraw/zinc/31/17/42/132311742.db2.gz UGYAXVWQMBJZHI-HNEYUBDGSA-N -1 0 444.940 4.357 50 10 IICARM O=C1[N-]C(=S)N(c2cccc(Cl)c2)C(=O)/C1=C\c1ccc(N2CCCCC2)cc1 ZINC000009763788 132328476 /nfs/dbraw/zinc/32/84/76/132328476.db2.gz IYYOCZGUVYANLI-UYRXBGFRSA-N -1 0 425.941 4.162 50 10 IICARM COc1ccc([C@H]2CC(c3c(C)cc4oc(=O)c5c(c4c3[O-])CCCC5)=NN2)cc1OC ZINC000012297135 525404007 /nfs/dbraw/zinc/40/40/07/525404007.db2.gz VNIHIWUSUPKLNZ-QGZVFWFLSA-N -1 0 434.492 4.142 50 10 biogenic IICARM COc1ccc(-n2c(C)cc(/C=C3\C(=O)[N-]C(=S)N(c4ccccc4F)C3=O)c2C)cc1 ZINC000000637634 536550118 /nfs/dbraw/zinc/55/01/18/536550118.db2.gz GUBXMYPVOOVIDY-CPNJWEJPSA-N -1 0 449.507 4.073 50 10 IICARM Cc1ccc(-c2ccc(/C=C3/SC(=S)N(CCCC(=O)[O-])C3=O)o2)c([N+](=O)[O-])c1 ZINC000032694346 556546699 /nfs/dbraw/zinc/54/66/99/556546699.db2.gz ILYQNFNUADOPGS-MHWRWJLKSA-N -1 0 432.479 4.229 50 10 IICARM Cc1ccc(C)c(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CC(=O)[O-])C2=O)c1 ZINC000033315484 556560598 /nfs/dbraw/zinc/56/05/98/556560598.db2.gz CPVNROLROIJTRQ-YBFXNURJSA-N -1 0 449.557 4.442 50 10 IICARM COc1ccc2c(/C=C3/SC(=S)N([C@H](Cc4ccccc4)C(=O)[O-])C3=O)c[nH]c2c1 ZINC000013655651 556707381 /nfs/dbraw/zinc/70/73/81/556707381.db2.gz BECPYPHDBTVBQG-HRYJJRBTSA-N -1 0 438.530 4.074 50 10 IICARM O=C1CC(N2C(=O)C(=Cc3ccc(Cl)cc3)SC2=S)=C([O-])N1c1ccc(F)cc1 ZINC000020170685 556994901 /nfs/dbraw/zinc/99/49/01/556994901.db2.gz FZDZVXDSEUWJEK-HVVQPJKBSA-N -1 0 446.912 4.012 50 10 IICARM O=C([O-])CN1C(=O)/C(=C/c2ccc(-c3ccccc3Br)s2)SC1=S ZINC000096997903 557012755 /nfs/dbraw/zinc/01/27/55/557012755.db2.gz HZUUPPWLCGCSNZ-QPEQYQDCSA-N -1 0 440.365 4.463 50 10 IICARM CCOc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)ccc1OCc1ccc(C)cc1 ZINC000000640800 557123899 /nfs/dbraw/zinc/12/38/99/557123899.db2.gz SPPGGXMEVZXJRK-PXLXIMEGSA-N -1 0 428.488 4.434 50 10 IICARM Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1ncc(Br)cc1Br ZINC000101112471 557256280 /nfs/dbraw/zinc/25/62/80/557256280.db2.gz WQDXMPSRBIRFRH-UKTHLTGXSA-N -1 0 436.107 4.325 50 10 IICARM Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C=Nc1ccc2c3c1cccc3C(=O)N(C)C2=O ZINC000101141152 557262045 /nfs/dbraw/zinc/26/20/45/557262045.db2.gz WTJJOQPQXRAHOO-XDHOZWIPSA-N -1 0 444.878 4.438 50 10 IICARM CCOc1ccc(/C=C2\SC(=S)N([C@H](C(=O)[O-])c3ccccc3)C2=O)cc1OC ZINC000001805061 562924723 /nfs/dbraw/zinc/92/47/23/562924723.db2.gz ITDPGNMDEFQEJZ-FSEPTYSPSA-N -1 0 429.519 4.121 50 10 IICARM O=C(N[C@H](c1ccc2c(c1)OCO2)c1cc([N+](=O)[O-])c2cccnc2c1[O-])C1CCCCC1 ZINC000001135333 568662056 /nfs/dbraw/zinc/66/20/56/568662056.db2.gz PUGAGAUHTRRUHD-OAQYLSRUSA-N -1 0 449.463 4.363 50 10 IICARM Cc1cc(/C=C2/C(=O)[N-]C(=O)N(CCc3ccccc3)C2=O)c(C)n1-c1ccc(Cl)cc1 ZINC000002393333 569297977 /nfs/dbraw/zinc/29/79/77/569297977.db2.gz INFQZPUNNLBNLO-JCMHNJIXSA-N -1 0 447.922 4.452 50 10 IICARM COc1ccc(-c2c(=O)c3ccc([O-])c(CN4CCOCC4)c3oc2C(F)(F)F)cc1 ZINC000020412361 569364142 /nfs/dbraw/zinc/36/41/42/569364142.db2.gz NFBOTMQNUZLUMD-UHFFFAOYSA-N -1 0 435.398 4.025 50 10 IICARM COc1ccc([C@@H]2CC(=O)Oc3cc([O-])c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c32)cc1 ZINC000096115209 569383121 /nfs/dbraw/zinc/38/31/21/569383121.db2.gz OWLQJAYCMBIRKJ-HNNXBMFYSA-N -1 0 446.411 4.026 50 10 biogenic IICARM CCOc1cc(/C=C2\SC(=S)N(CC(=O)[O-])C2=O)ccc1OCc1ccccc1F ZINC000040006430 569482535 /nfs/dbraw/zinc/48/25/35/569482535.db2.gz GBMINMYPBGHZFG-ZDLGFXPLSA-N -1 0 447.509 4.089 50 10 IICARM COc1ccc2nc(/C=C3/SC(=S)N([C@@H](C(=O)[O-])c4ccccc4)C3=O)ccc2c1 ZINC000008993090 569495415 /nfs/dbraw/zinc/49/54/15/569495415.db2.gz NCLSXSRWTVUNMO-TVNWYLLRSA-N -1 0 436.514 4.271 50 10 IICARM COc1cc(/C=C2/SC(=S)N(c3ccccc3)C2=O)ccc1OCCCC(=O)[O-] ZINC000009236034 569514138 /nfs/dbraw/zinc/51/41/38/569514138.db2.gz JFPAUCZVNCQLCF-QGOAFFKASA-N -1 0 429.519 4.345 50 10 IICARM CC[C@@H](C)c1ccc(OCCn2c(C)c(C=C3C(=O)[N-]C(=O)NC3=O)c3ccccc32)cc1 ZINC000009246776 569515442 /nfs/dbraw/zinc/51/54/42/569515442.db2.gz VWZKGHARBWRKOV-MRXNPFEDSA-N -1 0 445.519 4.292 50 10 IICARM CCOc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)ccc1OCCOc1ccccc1 ZINC000009553356 569546728 /nfs/dbraw/zinc/54/67/28/569546728.db2.gz YVHOPZIRPXJDOR-OQKWZONESA-N -1 0 444.487 4.005 50 10 IICARM C[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)SC1=S ZINC000010232792 569579330 /nfs/dbraw/zinc/57/93/30/569579330.db2.gz OZHAEYSYUMWGOQ-DPVXPKBMSA-N -1 0 438.870 4.183 50 10 IICARM O=C1C=C(S(=O)(=O)[O-])C2=C(CC[C@H]([N+](=O)[O-])C2)C1=NNc1c(O)ccc2ccccc21 ZINC000390822315 569588249 /nfs/dbraw/zinc/58/82/49/569588249.db2.gz FEHJAXFOIHYSTA-PIBWJKQFSA-N -1 0 443.437 4.047 50 10 IICARM O=C1[N-]C(=O)N(c2cccc3ccccc32)C(=O)C1=CNN1CCCC[C@H]1c1cccnc1 ZINC000009111549 132226736 /nfs/dbraw/zinc/22/67/36/132226736.db2.gz JMHSEWVRMMTIMI-UZLGTAQGSA-N -1 0 441.491 4.274 50 10 IICARM Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)c(C)n1Cc1ccccc1 ZINC000001149628 132237447 /nfs/dbraw/zinc/23/74/47/132237447.db2.gz YRIAWNBIEFFIPL-FYJGNVAPSA-N -1 0 433.508 4.124 50 10 IICARM COc1ccc(C=C2C(=O)[N-]C(=S)N(c3ccccc3Cl)C2=O)c(OC)c1OC ZINC000001301416 132241439 /nfs/dbraw/zinc/24/14/39/132241439.db2.gz YOIZTXKZYREOPY-ZRDIBKRKSA-N -1 0 432.885 4.037 50 10 IICARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(C)n(-c4cccc(O)c4)c3C)C2=O)cc1 ZINC000009089840 132302638 /nfs/dbraw/zinc/30/26/38/132302638.db2.gz IHHGPDFUVFZGLH-MTJSOVHGSA-N -1 0 431.448 4.315 50 10 IICARM Cc1cc(Br)ccc1N1C(=O)/C(=C/C=C/c2ccccc2)C(=O)[N-]C1=S ZINC000009933395 132331901 /nfs/dbraw/zinc/33/19/01/132331901.db2.gz JRPIQLOVRDAIOH-ZCPHBQKFSA-N -1 0 427.323 4.145 50 10 IICARM COc1ccc(/C=C2\SC(=S)N(CC(=O)[O-])C2=O)cc1OCc1ccc(Cl)cc1 ZINC000001024479 523427097 /nfs/dbraw/zinc/42/70/97/523427097.db2.gz PTZRHJKDNQVHKV-MFOYZWKCSA-N -1 0 449.937 4.213 50 10 IICARM COc1ccc(N2CCN([C@@H](c3sc4nc(C)nn4c3[O-])c3cccc(C)c3)CC2)cc1 ZINC000022627305 524432942 /nfs/dbraw/zinc/43/29/42/524432942.db2.gz QKNNKSIJQCZOCL-OAQYLSRUSA-N -1 0 449.580 4.033 50 10 IICARM Cn1c(CCc2ccccc2[N-]S(=O)(=O)c2cccc3nsnc32)nc2ccccc21 ZINC000021357014 527050652 /nfs/dbraw/zinc/05/06/52/527050652.db2.gz MYMKUSSNDLHUKK-UHFFFAOYSA-N -1 0 449.561 4.164 50 10 IICARM CCOc1ccc2ccccc2c1/C=C1/C(=O)[N-]C(=S)N(c2ccc(OC)cc2)C1=O ZINC000001406609 535441413 /nfs/dbraw/zinc/44/14/13/535441413.db2.gz QTQOGECNMQICIB-ZHZULCJRSA-N -1 0 432.501 4.078 50 10 IICARM O=C1[N-]C(=O)N(c2ccc3c(c2)OCO3)C(=O)C1=Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000001174157 555668662 /nfs/dbraw/zinc/66/86/62/555668662.db2.gz KDTGYMDKPQOJTL-MHWRWJLKSA-N -1 0 447.359 4.090 50 10 IICARM O=C([O-])CCN1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)SC1=S ZINC000002381863 555774294 /nfs/dbraw/zinc/77/42/94/555774294.db2.gz VTLCJQQFCODNFA-RIYZIHGNSA-N -1 0 438.870 4.184 50 10 IICARM O=C([O-])COc1ccc(/C=C2\SC(=S)N(CCc3ccccc3)C2=O)cc1Cl ZINC000002986439 555874381 /nfs/dbraw/zinc/87/43/81/555874381.db2.gz KCYBHGZVYYZHJY-BOPFTXTBSA-N -1 0 433.938 4.247 50 10 IICARM Cc1cc(C)cc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4ccccc4[N+](=O)[O-])o3)C2=O)c1 ZINC000009310899 556279253 /nfs/dbraw/zinc/27/92/53/556279253.db2.gz RWQVRHAXALQHIN-PDGQHHTCSA-N -1 0 431.404 4.138 50 10 IICARM CCOc1cccc2ccc(/C=C3/SC(=S)N([C@H](CCSC)C(=O)[O-])C3=O)nc21 ZINC000013693595 556282907 /nfs/dbraw/zinc/28/29/07/556282907.db2.gz HUNRZRPKVKMEOW-DSQDWWTGSA-N -1 0 448.591 4.041 50 10 IICARM Cc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3cccc(C(=O)[O-])c3)C2=O)cc1 ZINC000013800963 556310449 /nfs/dbraw/zinc/31/04/49/556310449.db2.gz VYBKTUCFFKTPCF-PDGQHHTCSA-N -1 0 440.546 4.313 50 10 IICARM Cc1ccc(OCCCOc2ccccc2/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc1 ZINC000013896080 556329280 /nfs/dbraw/zinc/32/92/80/556329280.db2.gz LQSWQFMXKWRSCG-NKFKGCMQSA-N -1 0 428.488 4.304 50 10 IICARM COc1cc(/C=C2\SC(=S)N(c3cccc(Cl)c3)C2=O)ccc1OCC(=O)[O-] ZINC000013899454 556330962 /nfs/dbraw/zinc/33/09/62/556330962.db2.gz BELYFASQOBLJNC-PXNMLYILSA-N -1 0 435.910 4.218 50 10 IICARM O=C1[N-]N(c2cccc(Br)c2)C(=O)/C1=C\c1ccc(-c2ccccc2F)o1 ZINC000015799864 556552813 /nfs/dbraw/zinc/55/28/13/556552813.db2.gz CAGMLCFVBGMYSY-WJDWOHSUSA-N -1 0 427.229 4.310 50 10 IICARM Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)c(C)n1-c1ccc(F)cc1 ZINC000017299679 556674890 /nfs/dbraw/zinc/67/48/90/556674890.db2.gz VVQVKFMTCSQANO-LDADJPATSA-N -1 0 437.471 4.204 50 10 IICARM CN(C)c1ccc([C@@H]2[C@H]3C(=O)N(c4cccc(Cl)c4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000100799200 556675258 /nfs/dbraw/zinc/67/52/58/556675258.db2.gz XNHDMZWCNVWVKI-ZLNRFVROSA-N -1 0 447.922 4.457 50 10 IICARM Cc1[n-]n(-c2ccc(Br)cc2)c(=O)c1C=Nc1ccc(Br)cn1 ZINC000017293263 557046426 /nfs/dbraw/zinc/04/64/26/557046426.db2.gz BNDGMTIUPZKOJR-ZROIWOOFSA-N -1 0 436.107 4.325 50 10 IICARM CN(C)c1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000017971952 557135843 /nfs/dbraw/zinc/13/58/43/557135843.db2.gz PQYFAIATJQQAJU-ZLNRFVROSA-N -1 0 447.922 4.457 50 10 IICARM COc1cc(/C=C2/C(=O)N(c3ccc(Cl)c(C(=O)[O-])c3)N=C2C)cc2sc(=O)oc21 ZINC000100075225 557229035 /nfs/dbraw/zinc/22/90/35/557229035.db2.gz CWDOAYXEHRQADW-LFYBBSHMSA-N -1 0 444.852 4.021 50 10 IICARM COc1ccc2c(/C=C3\SC(=S)N([C@@H](Cc4ccccc4)C(=O)[O-])C3=O)c[nH]c2c1 ZINC000051330861 557507751 /nfs/dbraw/zinc/50/77/51/557507751.db2.gz BECPYPHDBTVBQG-LTUPMRBCSA-N -1 0 438.530 4.074 50 10 IICARM CCc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3ccccc3C(=O)[O-])C2=O)cc1 ZINC000001217782 568740842 /nfs/dbraw/zinc/74/08/42/568740842.db2.gz GTHQYKCVZCYVTI-AQTBWJFISA-N -1 0 440.546 4.177 50 10 IICARM CCC(/C=C1\Sc2ccc(OC)cc2N1CC)=C1\SC(=S)N(CC(=O)[O-])C1=O ZINC000004048107 568759859 /nfs/dbraw/zinc/75/98/59/568759859.db2.gz ZIJWUKZCGLJFHC-SYPDMRTPSA-N -1 0 436.580 4.078 50 10 IICARM O=C([N-]N1C(=O)/C(=C\c2cccc(Br)c2)SC1=S)c1cccs1 ZINC000001412527 568789738 /nfs/dbraw/zinc/78/97/38/568789738.db2.gz GUHDVOMISXYDKK-XYOKQWHBSA-N -1 0 425.354 4.057 50 10 IICARM COc1ccc(CN2C(=O)[N-]C(=O)C(=Cc3cc(C)n(-c4ccc(C)cc4)c3C)C2=O)cc1 ZINC000002396574 569298396 /nfs/dbraw/zinc/29/83/96/569298396.db2.gz HFIQDXJJSSSJSU-UCQKPKSFSA-N -1 0 443.503 4.278 50 10 IICARM COc1ccccc1[C@@H]1CC(=O)Oc2c(O)c([O-])c3c(=O)cc(-c4ccccc4)oc3c21 ZINC000096115696 569383255 /nfs/dbraw/zinc/38/32/55/569383255.db2.gz KYROTJCFQFLAOV-HNNXBMFYSA-N -1 0 430.412 4.321 50 10 biogenic IICARM COC(=O)C[C@@H](c1ccc(C)o1)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096222741 569387201 /nfs/dbraw/zinc/38/72/01/569387201.db2.gz YDODPLRRKQIYJX-AWEZNQCLSA-N -1 0 436.416 4.173 50 10 biogenic IICARM CCCCC(=O)N[C@H](c1ccc(O)c(OCC)c1)c1cc([N+](=O)[O-])c2cccnc2c1[O-] ZINC000002816938 569423054 /nfs/dbraw/zinc/42/30/54/569423054.db2.gz GHERYIJHPFMTRB-OAQYLSRUSA-N -1 0 439.468 4.349 50 10 IICARM Cc1cc2oc(=O)cc(-c3ccccc3)c2c([O-])c1C[NH2+][C@@H](Cc1ccccc1)C(=O)[O-] ZINC000098031770 1126075829 /nfs/dbraw/zinc/07/58/29/1126075829.db2.gz LYUMDHXUSNYPJK-NRFANRHFSA-N -1 0 429.472 4.260 50 10 IICARM CCCCC(=O)N[C@H](c1ccc(OC)c(OC)c1)c1cc([N+](=O)[O-])c2cccnc2c1[O-] ZINC000006146607 193883962 /nfs/dbraw/zinc/88/39/62/193883962.db2.gz WTQHTBSVJVIQLZ-OAQYLSRUSA-N -1 0 439.468 4.262 50 10 IICARM O=C1[N-]C(=S)N(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C\c1ccc(N2CCCC2)cc1 ZINC000001173454 132238439 /nfs/dbraw/zinc/23/84/39/132238439.db2.gz VDOUDBQCXNTQDF-WJDWOHSUSA-N -1 0 446.359 4.425 50 10 IICARM Cc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)c(C)n1-c1ccccc1F ZINC000002253311 132250193 /nfs/dbraw/zinc/25/01/93/132250193.db2.gz RVSQZGFCEIJKOK-PDGQHHTCSA-N -1 0 437.471 4.204 50 10 IICARM Cc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)c(C)n1-c1cccc([N+](=O)[O-])c1 ZINC000008744336 132292489 /nfs/dbraw/zinc/29/24/89/132292489.db2.gz JBDREQSYKRHYFV-CIAFOILYSA-N -1 0 444.447 4.182 50 10 IICARM CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4ccccc4[N+](=O)[O-])o3)C2=O)cc1 ZINC000008771974 132294079 /nfs/dbraw/zinc/29/40/79/132294079.db2.gz SVDFVBJFWZLLGQ-QGOAFFKASA-N -1 0 447.403 4.124 50 10 IICARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccn3-c3ccc4ccccc4c3)C2=O)cc1 ZINC000009265350 132311980 /nfs/dbraw/zinc/31/19/80/132311980.db2.gz BDPBBTZPCYMOIS-KQWNVCNZSA-N -1 0 437.455 4.306 50 10 IICARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(C)n(-c4ccc(Cl)cc4)c3C)C2=O)cc1 ZINC000009459362 132318071 /nfs/dbraw/zinc/31/80/71/132318071.db2.gz BIZANWFVFJMDEB-BKUYFWCQSA-N -1 0 449.894 4.423 50 10 IICARM Cc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)c(C)n1-c1ccccc1O ZINC000013554255 132349766 /nfs/dbraw/zinc/34/97/66/132349766.db2.gz NPULGNPAIZDACZ-PDGQHHTCSA-N -1 0 435.867 4.120 50 10 IICARM O=C1[N-]C(=O)N(c2cccc(Cl)c2)C(=O)C1=Cc1ccc(I)o1 ZINC000013571572 132350744 /nfs/dbraw/zinc/35/07/44/132350744.db2.gz OHPJDXFMMFMOSV-XFFZJAGNSA-N -1 0 442.596 4.044 50 10 IICARM Cc1cc(C)cc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4cc([N+](=O)[O-])ccc4C)o3)C2=O)c1 ZINC000013570871 132350786 /nfs/dbraw/zinc/35/07/86/132350786.db2.gz NRKGKUGNRANRLD-UDWIEESQSA-N -1 0 445.431 4.446 50 10 IICARM COC(=O)c1ccc(-c2ccc(C=C3C(=O)[N-]C(=O)N(c4ccc(C)c(C)c4)C3=O)o2)cc1 ZINC000013801389 132354800 /nfs/dbraw/zinc/35/48/00/132354800.db2.gz AVHQGNVMOGYTMF-DEDYPNTBSA-N -1 0 444.443 4.221 50 10 IICARM COc1ccc(N2C(=O)C(=Cc3cc(C)n(-c4ccc(O)cc4)c3C)C(=O)[N-]C2=S)cc1 ZINC000002361898 536656553 /nfs/dbraw/zinc/65/65/53/536656553.db2.gz KZOLAHDQMRJHQG-BKUYFWCQSA-N -1 0 447.516 4.480 50 10 IICARM COc1cc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)ccc1OCc1ccccc1Cl ZINC000000967117 555591010 /nfs/dbraw/zinc/59/10/10/555591010.db2.gz YQJKLHKSEXGWOT-RQZCQDPDSA-N -1 0 449.937 4.213 50 10 IICARM COc1ccc(N2C(=O)/C(=C\c3cc(C)n(C4CCCCC4)c3C)C(=O)[N-]C2=S)cc1 ZINC000000981014 555593387 /nfs/dbraw/zinc/59/33/87/555593387.db2.gz HINZGEOOKYVPGI-STZFKDTASA-N -1 0 437.565 4.450 50 10 IICARM O=C([O-])CN1C(=O)/C(=C\c2cn(Cc3ccccc3F)c3ccccc23)SC1=S ZINC000002990943 555874847 /nfs/dbraw/zinc/87/48/47/555874847.db2.gz QQLNOBPXLXWNPV-GIJQJNRQSA-N -1 0 426.494 4.115 50 10 IICARM CCC[C@@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)SC1=S ZINC000008757299 556211317 /nfs/dbraw/zinc/21/13/17/556211317.db2.gz GODLRAGMYVGEGJ-KNGSKEOJSA-N -1 0 432.479 4.309 50 10 IICARM CCOC(=O)c1c(NC(=O)[C@@H]2CC(Cl)=CC[C@@H]2C(=O)[O-])sc2c1C[C@@H](C)CC2 ZINC000008861813 556228408 /nfs/dbraw/zinc/22/84/08/556228408.db2.gz WMEVKHIFKJNYTR-WCFLWFBJSA-N -1 0 425.934 4.222 50 10 IICARM O=C([O-])CCN1C(=O)/C(=C\c2ccc(-c3ccccc3Br)o2)SC1=S ZINC000013343442 556502735 /nfs/dbraw/zinc/50/27/35/556502735.db2.gz GNWFYBKIAHJCMZ-NTEUORMPSA-N -1 0 438.324 4.385 50 10 IICARM Cc1ccc(COc2ccc(/C=C3/C(=O)[N-]C(=O)N(c4ccccc4F)C3=O)cc2)cc1 ZINC000015822788 556553969 /nfs/dbraw/zinc/55/39/69/556553969.db2.gz BTHYJDMUNKOULX-ZHZULCJRSA-N -1 0 430.435 4.380 50 10 IICARM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4ccc([N+](=O)[O-])cc4C)o3)C2=O)cc1 ZINC000017112495 556667880 /nfs/dbraw/zinc/66/78/80/556667880.db2.gz PEFLKYREMZELIF-XDHOZWIPSA-N -1 0 431.404 4.342 50 10 IICARM O=C1[N-]C(=S)N(c2ccc(Br)cc2)C(=O)C1=Cc1ccc(O)c(Cl)c1 ZINC000034138064 556790916 /nfs/dbraw/zinc/79/09/16/556790916.db2.gz ANUKKSKAGYSWHO-GHXNOFRVSA-N -1 0 437.702 4.480 50 10 IICARM Cc1cc(N2CCCC2)ccc1/C=C1/C(=O)[N-]C(=S)N(c2cccc(Cl)c2)C1=O ZINC000019877786 556936091 /nfs/dbraw/zinc/93/60/91/556936091.db2.gz GVESNCJOGOHISN-UNOMPAQXSA-N -1 0 425.941 4.080 50 10 IICARM CC1CCN(C2=NN3C(=NC(=O)/C(=C/c4cc(Cl)c([O-])c(Cl)c4)C3=N)S2)CC1 ZINC000020356712 557010776 /nfs/dbraw/zinc/01/07/76/557010776.db2.gz ZWWMTUAEJVUMKG-OVKBWAAUSA-N -1 0 438.340 4.008 50 10 IICARM CCOc1ccc(/C=C2\SC(=S)N([C@@H](C(=O)[O-])c3ccccc3)C2=O)cc1OC ZINC000001805064 562924758 /nfs/dbraw/zinc/92/47/58/562924758.db2.gz ITDPGNMDEFQEJZ-XUDLPTGHSA-N -1 0 429.519 4.121 50 10 IICARM CCC[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)SC1=S ZINC000001797772 562924763 /nfs/dbraw/zinc/92/47/63/562924763.db2.gz GODLRAGMYVGEGJ-FBKCMUNRSA-N -1 0 432.479 4.309 50 10 IICARM CCOc1cc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)ccc1OCc1ccc(F)cc1 ZINC000001062134 568656061 /nfs/dbraw/zinc/65/60/61/568656061.db2.gz MCUPVJRJNSWFLN-VCHYOVAHSA-N -1 0 447.509 4.089 50 10 IICARM O=c1[nH]n(C2CCCC2)c2nc3c4ccc(O)c([O-])c4oc3c(-c3ccc(O)c(O)c3)c12 ZINC000085875771 568838209 /nfs/dbraw/zinc/83/82/09/568838209.db2.gz VQGADYXIBNHADJ-UHFFFAOYSA-N -1 0 433.420 4.229 50 10 biogenic IICARM COc1ccc(-c2c3oc4c(ccc(O)c4[O-])c3nc3c2c(=O)[nH]n3C(C)C)cc1OC ZINC000085878916 568838978 /nfs/dbraw/zinc/83/89/78/568838978.db2.gz LRMFIODSCMFBRN-UHFFFAOYSA-N -1 0 435.436 4.300 50 10 biogenic IICARM O=C1[N-]C(=S)N(c2ccc(Cl)cc2)C(=O)C1=Cc1cc(Br)ccc1O ZINC000034222244 568896148 /nfs/dbraw/zinc/89/61/48/568896148.db2.gz SDBVDVSOAGADHQ-JYRVWZFOSA-N -1 0 437.702 4.480 50 10 IICARM COc1ccc(/C=C2/SC(=S)N(CCCCCC(=O)[O-])C2=O)cc1Br ZINC000001766393 568905612 /nfs/dbraw/zinc/90/56/12/568905612.db2.gz LQRCBKVSQCOGDD-GXDHUFHOSA-N -1 0 444.372 4.304 50 10 IICARM Cc1oc2c(ccc([O-])c2CN2CCOCC2)c(=O)c1Oc1ccccc1Br ZINC000020358191 569361821 /nfs/dbraw/zinc/36/18/21/569361821.db2.gz FNVDVHHMSGQLHY-UHFFFAOYSA-N -1 0 446.297 4.194 50 10 IICARM COC(=O)C[C@H](c1ccccc1)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096220965 569386787 /nfs/dbraw/zinc/38/67/87/569386787.db2.gz TVYLBGQRRQGJFE-MRXNPFEDSA-N -1 0 432.428 4.272 50 10 biogenic IICARM O=C1[N-]C(=O)C(=Cc2cc(Br)ccc2OCc2ccccc2Cl)C(=O)N1 ZINC000008766664 569474850 /nfs/dbraw/zinc/47/48/50/569474850.db2.gz MMZDZIREUGDDTJ-UHFFFAOYSA-N -1 0 435.661 4.271 50 10 IICARM CCOc1ccc(NC(C)=O)cc1S(=O)(=O)[N-]c1nc(-c2ccc(C)cc2)cs1 ZINC000028248781 569584524 /nfs/dbraw/zinc/58/45/24/569584524.db2.gz GLNJGSUSJXXUJO-UHFFFAOYSA-N -1 0 431.539 4.276 50 10 IICARM O=C1[N-]C(=O)N(c2ccc(F)cc2)C(=O)/C1=C/c1cccc(OCc2ccc(F)cc2)c1 ZINC000001147290 132237492 /nfs/dbraw/zinc/23/74/92/132237492.db2.gz HNGMYNYTFIAHGQ-FYJGNVAPSA-N -1 0 434.398 4.210 50 10 IICARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccn3CCOc3ccccc3C)C2=O)cc1 ZINC000002403671 132253894 /nfs/dbraw/zinc/25/38/94/132253894.db2.gz NOXISTCUAACSDW-OQKWZONESA-N -1 0 443.503 4.309 50 10 IICARM O=C1[N-]C(=O)N(c2ccccc2F)C(=O)/C1=C/c1cccn1-c1ccc2ccccc2c1 ZINC000009934897 132332193 /nfs/dbraw/zinc/33/21/93/132332193.db2.gz URHDKPPYRZYNIG-HMMYKYKNSA-N -1 0 425.419 4.436 50 10 IICARM CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)cc1OC ZINC000022147911 520592797 /nfs/dbraw/zinc/59/27/97/520592797.db2.gz KAHCVECNLJHZNJ-CXUHLZMHSA-N -1 0 428.872 4.031 50 10 IICARM COC(=O)C1=C(C)N(c2cccc(Br)c2)C(=O)/C1=C\c1ccc(C(=O)[O-])cc1 ZINC000002983492 522871248 /nfs/dbraw/zinc/87/12/48/522871248.db2.gz FHLYGDYSRTXJMB-YVLHZVERSA-N -1 0 442.265 4.025 50 10 IICARM COc1ccc(OC)c([C@@H]2CC(c3c(C)cc4oc(=O)c5c(c4c3[O-])CCCC5)=NN2)c1 ZINC000012389117 524893257 /nfs/dbraw/zinc/89/32/57/524893257.db2.gz QFJOZUNOFCTXGN-SFHVURJKSA-N -1 0 434.492 4.142 50 10 IICARM Cc1ccc(N2C(=O)CC(N3C(=O)C(=Cc4ccc(Cl)cc4)SC3=S)=C2[O-])cc1 ZINC000020502249 524922979 /nfs/dbraw/zinc/92/29/79/524922979.db2.gz LQYKGZNJNUAIKR-KFXAOSDLSA-N -1 0 442.949 4.182 50 10 IICARM O=C1[N-]C(=S)N(c2ccccc2)C(=O)/C1=C/c1cccc(OCc2cccc(F)c2)c1 ZINC000001139534 527057231 /nfs/dbraw/zinc/05/72/31/527057231.db2.gz XVEFAHOJFHNJSZ-KGENOOAVSA-N -1 0 432.476 4.236 50 10 IICARM Cc1cc(C)cc(OCCn2cccc2C=C2C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)c1 ZINC000008738443 556205148 /nfs/dbraw/zinc/20/51/48/556205148.db2.gz LQYKSISIZQIEAG-KGENOOAVSA-N -1 0 433.464 4.279 50 10 IICARM Cc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccc(C(=O)[O-])cc3)C2=O)cc1 ZINC000013809757 556311550 /nfs/dbraw/zinc/31/15/50/556311550.db2.gz LKTJNBQCLIXHPG-AQTBWJFISA-N -1 0 440.546 4.313 50 10 IICARM Cc1cc(C)cc(OCCOc2cccc(/C=C3\C(=O)[N-]N(c4ccccc4)C3=O)c2)c1 ZINC000013898053 556330173 /nfs/dbraw/zinc/33/01/73/556330173.db2.gz DBRPBDYBKLBTIN-JJIBRWJFSA-N -1 0 428.488 4.223 50 10 IICARM CC1=NN(c2ccc(C(=O)[O-])cc2)C(=O)/C1=C1\c2ccccc2N(Cc2ccccc2)C1=O ZINC000013914138 556331912 /nfs/dbraw/zinc/33/19/12/556331912.db2.gz BQSVPWABLRJMPT-GHVJWSGMSA-N -1 0 437.455 4.108 50 10 IICARM CCc1ccc(/C=C2/SC(=S)N(CCC(=O)Nc3cccc(C(=O)[O-])c3)C2=O)cc1 ZINC000015746394 556548107 /nfs/dbraw/zinc/54/81/07/556548107.db2.gz APGBVWZEIHDYNV-LDADJPATSA-N -1 0 440.546 4.177 50 10 IICARM COc1cc([N-]S(=O)(=O)c2ccc(C)cc2)c(C(=O)c2cccc(C)c2)cc1OC ZINC000002280203 556760108 /nfs/dbraw/zinc/76/01/08/556760108.db2.gz QRHPPCFTUPEQID-UHFFFAOYSA-N -1 0 425.506 4.352 50 10 IICARM CCOC(=O)c1ccc(-c2ccc(/C=C3/C(=O)[N-]N(c4ccc(C)c(C)c4)C3=O)o2)cc1 ZINC000000678062 557133802 /nfs/dbraw/zinc/13/38/02/557133802.db2.gz VYBUDHXLMRRNHR-STZFKDTASA-N -1 0 430.460 4.202 50 10 IICARM CC(C)c1ccccc1NC=C1C(=O)[N-]C(=O)N(c2ccc(Br)cc2)C1=O ZINC000018209835 557252195 /nfs/dbraw/zinc/25/21/95/557252195.db2.gz JTMIFHFQJDBHDA-WJDWOHSUSA-N -1 0 428.286 4.151 50 10 IICARM O=C1[N-]C(=O)N(c2cccc(Cl)c2)C(=O)C1=CN=c1[nH]c2ccc(Cl)cc2s1 ZINC000101350030 557279820 /nfs/dbraw/zinc/27/98/20/557279820.db2.gz YXUYUTGUGRNQOY-XYOKQWHBSA-N -1 0 433.276 4.182 50 10 IICARM Cc1[n-]n(-c2ccc(C)cc2C)c(=O)c1C=Nc1ccc2c3c1cccc3C(=O)N(C)C2=O ZINC000103619589 557316983 /nfs/dbraw/zinc/31/69/83/557316983.db2.gz SQDAYCNFTJDVSU-MOSHPQCFSA-N -1 0 438.487 4.401 50 10 IICARM CCOc1ccc(C=C2C(=O)[N-]C(=O)N(c3cc(OC)c(Cl)cc3OC)C2=O)cc1 ZINC000033417130 557339980 /nfs/dbraw/zinc/33/99/80/557339980.db2.gz XJSHRCGHDIUERT-ZROIWOOFSA-N -1 0 430.844 4.263 50 10 IICARM CCOc1cccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(OCc4ccccc4)cc3)C2=O)c1 ZINC000015835792 557467631 /nfs/dbraw/zinc/46/76/31/557467631.db2.gz LBKMANUARCRHEH-XQNSMLJCSA-N -1 0 442.471 4.331 50 10 IICARM O=C([O-])CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cccs2)SC1=S ZINC000002281342 562926782 /nfs/dbraw/zinc/92/67/82/562926782.db2.gz YWLDDBSYVUMQCK-WJDWOHSUSA-N -1 0 441.559 4.277 50 10 IICARM CCCOc1cc(N(CC)CC)ccc1/C=C1\C(=O)[N-]N(c2ccc(Cl)cc2)C1=O ZINC000004046428 568759831 /nfs/dbraw/zinc/75/98/31/568759831.db2.gz PNWVLGMADZQHID-XSFVSMFZSA-N -1 0 427.932 4.436 50 10 IICARM COc1cccc(-c2c3oc4c(ccc(O)c4[O-])c3nc3c2c(=O)[nH]n3C(C)C)c1OC ZINC000085877333 568838369 /nfs/dbraw/zinc/83/83/69/568838369.db2.gz XWIIVTWUTZOHRL-UHFFFAOYSA-N -1 0 435.436 4.300 50 10 biogenic IICARM CCOC(=O)N1CCC2(CC1)N=C(c1cc(Cl)ccc1O)C[C@@H](c1ccccc1O)N2 ZINC000015830178 568841489 /nfs/dbraw/zinc/84/14/89/568841489.db2.gz VCVCJAGXEZAHKD-SFHVURJKSA-N -1 0 443.931 4.224 50 10 biogenic IICARM O=C1[N-]C(=O)N(CCc2ccc(F)cc2)C(=O)/C1=C/c1ccc(OCc2ccccc2)cc1 ZINC000002276167 569217925 /nfs/dbraw/zinc/21/79/25/569217925.db2.gz KLPFHOWWQPCFHN-XQNSMLJCSA-N -1 0 444.462 4.109 50 10 IICARM CC(C)n1[nH]c(=O)c2c1nc1c3ccc(O)c([O-])c3oc1c2-c1ccc([N+](=O)[O-])s1 ZINC000095472178 569372159 /nfs/dbraw/zinc/37/21/59/569372159.db2.gz CJXGBAZZROOODE-UHFFFAOYSA-N -1 0 426.410 4.253 50 10 IICARM COC(=O)C[C@@H](c1ccsc1)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096222332 569387233 /nfs/dbraw/zinc/38/72/33/569387233.db2.gz UTWPTPMKMRQBNF-AWEZNQCLSA-N -1 0 438.457 4.333 50 10 biogenic IICARM O=C1[N-]C(=O)C(=Cc2cc(Cl)c(OCc3ccc([N+](=O)[O-])cc3)c(Cl)c2)C(=O)N1 ZINC000008842999 569478476 /nfs/dbraw/zinc/47/84/76/569478476.db2.gz RHMGWTZRYQDTCU-UHFFFAOYSA-N -1 0 436.207 4.070 50 10 IICARM CSCC[C@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc3cccc(Cl)c3n2)SC1=S ZINC000008991153 569495231 /nfs/dbraw/zinc/49/52/31/569495231.db2.gz LDNSTQMFGXNENZ-OZYJXZHSSA-N -1 0 438.983 4.296 50 10 IICARM CC[C@H](C)c1ccc(OCCn2c(C)c(C=C3C(=O)[N-]C(=O)NC3=O)c3ccccc32)cc1 ZINC000009246777 569515430 /nfs/dbraw/zinc/51/54/30/569515430.db2.gz VWZKGHARBWRKOV-INIZCTEOSA-N -1 0 445.519 4.292 50 10 IICARM COc1ccc(-c2csc([N-]S(=O)(=O)c3cc(Cl)ccc3Cl)n2)cc1F ZINC000060950970 569584436 /nfs/dbraw/zinc/58/44/36/569584436.db2.gz YKHMBWRVQLBGDD-UHFFFAOYSA-N -1 0 433.313 5.065 50 10 IICARM CSc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)c(C)c3)C2=O)cc1 ZINC000000726233 132230010 /nfs/dbraw/zinc/23/00/10/132230010.db2.gz NYYOLJMVBBWTJA-XNTDXEJSSA-N -1 0 431.311 4.146 50 10 IICARM O=C1[N-]C(=O)N(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1cccc(Br)c1 ZINC000001171484 132238276 /nfs/dbraw/zinc/23/82/76/132238276.db2.gz DUFCNBNKLMOAST-KPKJPENVSA-N -1 0 440.080 4.422 50 10 IICARM Cc1cc(C)cc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4ccc([N+](=O)[O-])cc4C)o3)C2=O)c1 ZINC000009309876 132313275 /nfs/dbraw/zinc/31/32/75/132313275.db2.gz AKDYDVBHSLOTJB-NDENLUEZSA-N -1 0 445.431 4.446 50 10 IICARM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCCOc4ccccc4)cc3)C2=O)cc1 ZINC000013940441 132355447 /nfs/dbraw/zinc/35/54/47/132355447.db2.gz CUSWPAPVSOHGOS-QJOMJCCJSA-N -1 0 442.471 4.119 50 10 IICARM CC1=NN(c2cccc(C(=O)[O-])c2)C(=O)/C1=C\c1ccc(OC(=O)c2cccs2)cc1 ZINC000016160924 520895656 /nfs/dbraw/zinc/89/56/56/520895656.db2.gz SWTMHFOJGODJSH-UNOMPAQXSA-N -1 0 432.457 4.472 50 10 IICARM O=C1[N-]C(=S)N(c2cccc(Cl)c2)C(=O)/C1=C/c1cccn1-c1ccc(F)cc1 ZINC000001005447 527057291 /nfs/dbraw/zinc/05/72/91/527057291.db2.gz RNZDGABZLXWWHG-LDADJPATSA-N -1 0 425.872 4.101 50 10 IICARM CCOC(=O)Cn1cc(C=C2C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)c2ccccc21 ZINC000013801163 535762415 /nfs/dbraw/zinc/76/24/15/535762415.db2.gz ABNSLCWDGKISQQ-NDENLUEZSA-N -1 0 445.475 4.328 50 10 IICARM COc1ccc(N2C(=O)/C(=C/c3ccc(Sc4ccccc4)o3)C(=O)[N-]C2=S)cc1 ZINC000001211448 536657792 /nfs/dbraw/zinc/65/77/92/536657792.db2.gz MOWLUPGRECSTBR-QGOAFFKASA-N -1 0 436.514 4.271 50 10 IICARM COc1ccc(N2C(=O)/C(=C\c3ccccc3OCc3ccccc3)C(=O)[N-]C2=S)cc1 ZINC000006645281 536659876 /nfs/dbraw/zinc/65/98/76/536659876.db2.gz XHKXUIKHBVOPDK-QNGOZBTKSA-N -1 0 444.512 4.106 50 10 IICARM CN(C)c1ccc([C@H]2CC(c3ccc(Br)cc3)=NN2C(=O)CCC(=O)[O-])cc1 ZINC000000710120 555546828 /nfs/dbraw/zinc/54/68/28/555546828.db2.gz ORADGOBZYTVULL-LJQANCHMSA-N -1 0 444.329 4.058 50 10 IICARM O=C(NCc1ccccc1)c1c2c(sc1[N-]S(=O)(=O)c1ccccc1)CCCC2 ZINC000001412556 555694732 /nfs/dbraw/zinc/69/47/32/555694732.db2.gz ZFJKVFXBWVAMMG-UHFFFAOYSA-N -1 0 426.563 4.358 50 10 IICARM O=C([O-])[C@@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccc(Br)cc2)SC1=S ZINC000001788206 555715713 /nfs/dbraw/zinc/71/57/13/555715713.db2.gz NWNRPXAZPNUBGV-DFSFMLJYSA-N -1 0 448.363 4.346 50 10 IICARM Cc1ccc(OCCCOc2ccc(/C=C3/C(=O)[N-]N(c4ccccc4)C3=O)cc2)cc1 ZINC000013943964 556341076 /nfs/dbraw/zinc/34/10/76/556341076.db2.gz LFNOYHLDMLLSKM-MOHJPFBDSA-N -1 0 428.488 4.304 50 10 IICARM COC(=O)c1c(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)[O-])sc2c1CC[C@H](c1ccccc1)C2 ZINC000013961617 556349409 /nfs/dbraw/zinc/34/94/09/556349409.db2.gz FQCQJMWJRHSLFF-GVDBMIGSSA-N -1 0 439.533 4.413 50 10 IICARM COC(=O)c1ccccc1NC(=O)Cn1c(CCC(=O)[O-])ccc1-c1ccc(Cl)cc1 ZINC000014153075 556377441 /nfs/dbraw/zinc/37/74/41/556377441.db2.gz KOCHXEDQJYSZQJ-UHFFFAOYSA-N -1 0 440.883 4.251 50 10 IICARM COCCn1c(C)cc(C=C2C(=O)[N-]C(=S)N(c3ccc(C)c(Cl)c3)C2=O)c1C ZINC000033349588 557127782 /nfs/dbraw/zinc/12/77/82/557127782.db2.gz IIWGFECSMLBPMH-YVLHZVERSA-N -1 0 431.945 4.385 50 10 IICARM CCOc1ccc(/C=C2/SC(=S)N([C@H](C(=O)[O-])c3ccccc3)C2=O)cc1OC ZINC000026771447 557247715 /nfs/dbraw/zinc/24/77/15/557247715.db2.gz ITDPGNMDEFQEJZ-WQJNHMDYSA-N -1 0 429.519 4.121 50 10 IICARM CCOc1ccc(S(=O)(=O)Nc2cc(Sc3nc[nH]n3)c([O-])c3ccccc23)cc1 ZINC000002685391 562929747 /nfs/dbraw/zinc/92/97/47/562929747.db2.gz NVOQWFABHCSZFK-UHFFFAOYSA-N -1 0 442.522 4.014 50 10 IICARM O=C([O-])CC/C(=C\c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)c1nc2ccccc2s1 ZINC000009662649 562974954 /nfs/dbraw/zinc/97/49/54/562974954.db2.gz NXNSXGNQXJUFFN-DTQAZKPQSA-N -1 0 439.493 4.447 50 10 IICARM CN(C)c1ccc(C([N-]S(=O)(=O)c2ccccc2)(C(F)(F)F)C(F)(F)F)cc1 ZINC000000985503 568649128 /nfs/dbraw/zinc/64/91/28/568649128.db2.gz CKVUHLMWHHNUOF-UHFFFAOYSA-N -1 0 426.382 4.051 50 10 IICARM CCc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3ccc(C(=O)[O-])cc3)C2=O)cc1 ZINC000001217350 568740596 /nfs/dbraw/zinc/74/05/96/568740596.db2.gz IHFNTDQDXPVXQM-AQTBWJFISA-N -1 0 440.546 4.177 50 10 IICARM Cc1cccc(OCCCOc2ccc(/C=C3\C(=O)[N-]N(c4ccccc4)C3=O)cc2)c1 ZINC000026608094 568892644 /nfs/dbraw/zinc/89/26/44/568892644.db2.gz QWAXIBAWCORMOX-HKOYGPOVSA-N -1 0 428.488 4.304 50 10 IICARM COc1cc(C)c(/C=C2\C(=O)[N-]C(=S)N(c3cc(Cl)cc(Cl)c3)C2=O)cc1C ZINC000096234386 569387844 /nfs/dbraw/zinc/38/78/44/569387844.db2.gz ZHUHAZBYCMGSIU-OMCISZLKSA-N -1 0 435.332 4.450 50 10 IICARM CC(=C\c1ccccc1)/C=C1\SC(=S)N([N-]C(=O)c2ccccc2[N+](=O)[O-])C1=O ZINC000008837208 569478164 /nfs/dbraw/zinc/47/81/64/569478164.db2.gz BYMVPSWDCRIMSD-YMGXUNRSSA-N -1 0 425.491 4.087 50 10 IICARM COc1ccc(-c2ccc(CCC(=O)[O-])n2CC(=O)Nc2ccc(OC)c(Cl)c2)cc1 ZINC000009094827 569501210 /nfs/dbraw/zinc/50/12/10/569501210.db2.gz XKFWIBNAIVQYPI-UHFFFAOYSA-N -1 0 442.899 4.482 50 10 IICARM Cc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(C)cc3)C2=O)c(C)n1-c1ccc(F)cc1 ZINC000009425299 569533234 /nfs/dbraw/zinc/53/32/34/569533234.db2.gz PXKFXSILOJRNSH-BKUYFWCQSA-N -1 0 433.508 4.373 50 10 IICARM CSCC[C@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(-c3ccc(F)cc3)o2)SC1=S ZINC000010232920 569579347 /nfs/dbraw/zinc/57/93/47/569579347.db2.gz BKNASTUNAFRRDY-DWKHYPNZSA-N -1 0 437.539 4.493 50 10 IICARM Cc1cc(Br)ccc1N1C(=O)/C(=C/c2ccc(Cl)s2)C(=O)[N-]C1=S ZINC000000659986 132228710 /nfs/dbraw/zinc/22/87/10/132228710.db2.gz XZGMOLQVLYQGPK-YRNVUSSQSA-N -1 0 441.759 4.304 50 10 IICARM CC[C@H](C)Oc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC ZINC000001153616 132237664 /nfs/dbraw/zinc/23/76/64/132237664.db2.gz KLNHNFXKSZEVOS-HNEYUBDGSA-N -1 0 428.872 4.192 50 10 IICARM Cc1ccccc1N1C(=O)C(=Cc2cccn2-c2ccc([N+](=O)[O-])cc2)C(=O)[N-]C1=S ZINC000001157219 132237878 /nfs/dbraw/zinc/23/78/78/132237878.db2.gz UDFKXMZCKPWFKA-QGOAFFKASA-N -1 0 432.461 4.366 50 10 IICARM CCOc1cccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(Sc4ccccc4)o3)C2=O)c1 ZINC000001210677 132239864 /nfs/dbraw/zinc/23/98/64/132239864.db2.gz VLMLUDYSBBWVRZ-XMHGGMMESA-N -1 0 434.473 4.496 50 10 IICARM COC(=O)c1ccccc1-c1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)o1 ZINC000001841821 132247422 /nfs/dbraw/zinc/24/74/22/132247422.db2.gz BSXIYDPZDVFFQL-PDGQHHTCSA-N -1 0 434.379 4.379 50 10 IICARM Cc1cc(C)cc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4ccc([N+](=O)[O-])cc4)o3)C2=O)c1 ZINC000009035495 132301180 /nfs/dbraw/zinc/30/11/80/132301180.db2.gz BZFLILPDUCCHRS-UNOMPAQXSA-N -1 0 431.404 4.138 50 10 IICARM Cc1cccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCCOc4ccccc4)cc3)C2=O)c1 ZINC000009704325 132326550 /nfs/dbraw/zinc/32/65/50/132326550.db2.gz RWAZGHVBGBKHKT-QJOMJCCJSA-N -1 0 442.471 4.119 50 10 IICARM O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/c1cccc(C(F)(F)F)c1 ZINC000014010750 132355803 /nfs/dbraw/zinc/35/58/03/132355803.db2.gz QOZPUQBCKRSMMQ-NTEUORMPSA-N -1 0 439.187 4.134 50 10 IICARM COc1cc(OC)cc([C@@H]2CC(c3c(C)cc4oc(=O)c5c(c4c3[O-])CCCC5)=NN2)c1 ZINC000012296561 522876308 /nfs/dbraw/zinc/87/63/08/522876308.db2.gz FWQKTFSWDDFIIM-IBGZPJMESA-N -1 0 434.492 4.142 50 10 biogenic IICARM COC(=O)c1ccc(C=C2C(=O)[N-]C(=S)N(c3cccc(Cl)c3Cl)C2=O)cc1 ZINC000002971584 536604840 /nfs/dbraw/zinc/60/48/40/536604840.db2.gz MOPYNPRZFQCMHH-FMIVXFBMSA-N -1 0 435.288 4.452 50 10 IICARM COc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc(Cl)cc4)o3)C(=O)[N-]C2=S)cc1 ZINC000002878785 536656508 /nfs/dbraw/zinc/65/65/08/536656508.db2.gz UJGLZKOHYJQTRS-LDADJPATSA-N -1 0 438.892 4.440 50 10 IICARM O=C([O-])[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccc(Br)cc2)SC1=S ZINC000001788203 555715744 /nfs/dbraw/zinc/71/57/44/555715744.db2.gz NWNRPXAZPNUBGV-CNYBTUBUSA-N -1 0 448.363 4.346 50 10 IICARM Cc1ccc(S(=O)(=O)Nc2cc(Sc3nc[nH]n3)c([O-])c3ccccc23)c(C)c1 ZINC000002685333 556118651 /nfs/dbraw/zinc/11/86/51/556118651.db2.gz UFXHPIGLSASDKB-UHFFFAOYSA-N -1 0 426.523 4.232 50 10 IICARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3c[nH]c4ccc(Br)cc34)C2=O)cc1 ZINC000013943230 556340733 /nfs/dbraw/zinc/34/07/33/556340733.db2.gz OPPUREUZQIWBHR-RQZCQDPDSA-N -1 0 438.281 4.159 50 10 IICARM O=C([O-])c1ccc(NC(=O)CCN2C(=O)/C(=C\C=C\c3ccccc3)SC2=S)cc1 ZINC000015987985 556571514 /nfs/dbraw/zinc/57/15/14/556571514.db2.gz SXEBXUSHYQFNOY-FLGOTCTISA-N -1 0 438.530 4.171 50 10 IICARM CCOc1ccc(N2C(=O)/C(=C/c3ccc(OC)c(OC)c3C(=O)[O-])SC2=S)cc1 ZINC000003069085 556578577 /nfs/dbraw/zinc/57/85/77/556578577.db2.gz MHRHRVAKGTXMMV-WJDWOHSUSA-N -1 0 445.518 4.207 50 10 IICARM O=C1[N-]N(c2cc(Cl)cc(Cl)c2)C(=O)/C1=C\c1cccn1-c1ccc([N+](=O)[O-])cc1 ZINC000016429994 556607254 /nfs/dbraw/zinc/60/72/54/556607254.db2.gz FSQPFOVICRATBY-WQRHYEAKSA-N -1 0 443.246 4.154 50 10 IICARM O=C1[N-]C(=O)C(=Cc2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)C(=O)N1 ZINC000016957003 556650677 /nfs/dbraw/zinc/65/06/77/556650677.db2.gz LYYGTWSHYFGSCQ-UHFFFAOYSA-N -1 0 428.444 4.434 50 10 IICARM CN(C)c1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000100799221 556675395 /nfs/dbraw/zinc/67/53/95/556675395.db2.gz PQYFAIATJQQAJU-ZRBLBEILSA-N -1 0 447.922 4.457 50 10 IICARM COc1ccccc1-c1c(=O)c2ccc([O-])c(CN3CCOCC3)c2oc1C(F)(F)F ZINC000019790364 556914835 /nfs/dbraw/zinc/91/48/35/556914835.db2.gz GGENEVBNUNSZFW-UHFFFAOYSA-N -1 0 435.398 4.025 50 10 IICARM O=C1[N-]C(=O)N(c2ccc(OCc3ccccc3)cc2)C(=O)/C1=C/c1ccc(O)c(Cl)c1 ZINC000001176395 557120086 /nfs/dbraw/zinc/12/00/86/557120086.db2.gz NEIVFUIEOSJVNE-XDHOZWIPSA-N -1 0 448.862 4.291 50 10 IICARM CN(C)c1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4)C([O-])=C3ON2c2ccc(Cl)cc2)cc1 ZINC000095528654 557158059 /nfs/dbraw/zinc/15/80/59/557158059.db2.gz UPKRAJVVJLFKFB-ZRBLBEILSA-N -1 0 447.922 4.457 50 10 IICARM O=C([O-])c1ccccc1NC(=O)CCN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S ZINC000001186667 568736421 /nfs/dbraw/zinc/73/64/21/568736421.db2.gz AQDMNHOXKAVQIH-WJDWOHSUSA-N -1 0 446.937 4.268 50 10 IICARM COc1ccc(N2CCN(c3ccc(NC(=O)c4ccc(F)cc4)c(C(=O)[O-])c3)CC2)cc1 ZINC000064589455 568934862 /nfs/dbraw/zinc/93/48/62/568934862.db2.gz PXBFUHGVRJFJJV-UHFFFAOYSA-N -1 0 449.482 4.111 50 10 IICARM CCOc1ccc(N2C(=O)/C(=C/c3c(OC)ccc4ccccc43)C(=O)[N-]C2=S)cc1 ZINC000016691677 568938729 /nfs/dbraw/zinc/93/87/29/568938729.db2.gz SRRSBDBYRDQEMR-XSFVSMFZSA-N -1 0 432.501 4.078 50 10 IICARM COc1ccc(Cl)c2ccc(/C=C3\SC(=S)N([C@H](C(=O)[O-])C(C)C)C3=O)nc12 ZINC000054360931 568940810 /nfs/dbraw/zinc/94/08/10/568940810.db2.gz RHFBJJRBXZQROT-VCHSTOLQSA-N -1 0 436.942 4.207 50 10 IICARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccn3Cc3cccc(C)c3)C2=O)cc1Cl ZINC000002211798 569201482 /nfs/dbraw/zinc/20/14/82/569201482.db2.gz PAFTYPIXJGJYCI-UNOMPAQXSA-N -1 0 449.894 4.173 50 10 IICARM COC(=O)C[C@@H](c1ccccc1)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096220964 569386779 /nfs/dbraw/zinc/38/67/79/569386779.db2.gz TVYLBGQRRQGJFE-INIZCTEOSA-N -1 0 432.428 4.272 50 10 biogenic IICARM O=C1C[C@H](C2CCCCC2)c2c(cc([O-])c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000217872727 569454385 /nfs/dbraw/zinc/45/43/85/569454385.db2.gz ZCPUXNNLBRCRIX-CYBMUJFWSA-N -1 0 438.432 4.255 50 10 biogenic IICARM COc1cccc2ccc(/C=C3/SC(=S)N(c4ccc(C(=O)[O-])c(O)c4)C3=O)nc21 ZINC000009575740 569547992 /nfs/dbraw/zinc/54/79/92/569547992.db2.gz ZAXTWEZJSHMDAQ-RQZCQDPDSA-N -1 0 438.486 4.053 50 10 IICARM O=C([O-])c1cccc(Nc2cc(N3CCOCC3)c3noc4c3c2C(=O)c2ccccc2-4)c1 ZINC000002457273 132254551 /nfs/dbraw/zinc/25/45/51/132254551.db2.gz NPAIAMGUJRJSED-UHFFFAOYSA-N -1 0 441.443 4.318 50 10 IICARM COCCn1c(C)cc(C=C2C(=O)[N-]C(=S)N(c3ccc(C)c(Cl)c3)C2=O)c1C ZINC000009014180 132300857 /nfs/dbraw/zinc/30/08/57/132300857.db2.gz IIWGFECSMLBPMH-LICLKQGHSA-N -1 0 431.945 4.385 50 10 IICARM O=C1[N-]C(=O)N(c2ccccc2F)C(=O)/C1=C\c1cccn1-c1ccc2ccccc2c1 ZINC000009265352 132311978 /nfs/dbraw/zinc/31/19/78/132311978.db2.gz URHDKPPYRZYNIG-HKWRFOASSA-N -1 0 425.419 4.436 50 10 IICARM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3c[nH]c4ccc(Br)cc34)C2=O)cc1C ZINC000009805541 132329276 /nfs/dbraw/zinc/32/92/76/132329276.db2.gz BCQVDFWLIVLGLG-CAOOACKPSA-N -1 0 438.281 4.214 50 10 IICARM O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)C1=CN=c1[nH]c2ccc(Cl)cc2s1 ZINC000013601912 132351465 /nfs/dbraw/zinc/35/14/65/132351465.db2.gz CSBNRTXBCVEHKP-WQLSENKSSA-N -1 0 433.276 4.182 50 10 IICARM COc1cc(/C=C2\C(=O)N(c3ccc(C(=O)[O-])cc3)N=C2C)ccc1C(=O)c1ccccc1 ZINC000016247991 521959871 /nfs/dbraw/zinc/95/98/71/521959871.db2.gz MVXDHYHRDQOJOX-HMAPJEAMSA-N -1 0 440.455 4.431 50 10 IICARM COc1ccc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)cc1OCc1ccc(Cl)cc1 ZINC000012731335 523413253 /nfs/dbraw/zinc/41/32/53/523413253.db2.gz PTZRHJKDNQVHKV-RQZCQDPDSA-N -1 0 449.937 4.213 50 10 IICARM COc1ccc(N2CCN([C@H](c3sc4nc(C)nn4c3[O-])c3ccc(C)cc3)CC2)cc1 ZINC000023156904 524434221 /nfs/dbraw/zinc/43/42/21/524434221.db2.gz GSRWXJBSQSCZDM-NRFANRHFSA-N -1 0 449.580 4.033 50 10 IICARM Cc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)c(C)n1-c1cc(C)ccn1 ZINC000001137891 526090397 /nfs/dbraw/zinc/09/03/97/526090397.db2.gz DAYTWUWGEJWQPA-FYJGNVAPSA-N -1 0 428.492 4.081 50 10 IICARM O=C([O-])c1ccc(NC(=O)CCN2C(=O)/C(=C/c3ccccc3Cl)SC2=S)cc1 ZINC000001774896 555714053 /nfs/dbraw/zinc/71/40/53/555714053.db2.gz GULPBGYTWVTIST-WJDWOHSUSA-N -1 0 446.937 4.268 50 10 IICARM O=C1[N-]C(=O)N(c2cccc(Cl)c2Cl)C(=O)/C1=C\c1cccn1-c1ccccc1 ZINC000002980802 555871865 /nfs/dbraw/zinc/87/18/65/555871865.db2.gz DUANMVYRDTXZJA-QINSGFPZSA-N -1 0 426.259 4.451 50 10 IICARM O=C([O-])CN1C(=O)/C(=C\c2ccc(-c3ccc(OC(F)(F)F)cc3)o2)SC1=S ZINC000002994302 555875728 /nfs/dbraw/zinc/87/57/28/555875728.db2.gz WMMSJPXHMCXKHO-NTUHNPAUSA-N -1 0 429.397 4.131 50 10 IICARM COc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)ccc1OCCCOc1ccccc1 ZINC000008453157 556183780 /nfs/dbraw/zinc/18/37/80/556183780.db2.gz LQNOQCHSZAYZGG-OQKWZONESA-N -1 0 444.487 4.005 50 10 IICARM O=C([O-])c1cccc(NC(=O)CCCN2C(=O)/C(=C\c3cccs3)SC2=S)c1 ZINC000008764043 556211973 /nfs/dbraw/zinc/21/19/73/556211973.db2.gz KMJQRLFWICNYKU-RVDMUPIBSA-N -1 0 432.548 4.066 50 10 IICARM O=C1[N-]C(=O)N(Cc2ccco2)C(=O)/C1=C/c1cn(Cc2cccc(F)c2)c2ccccc12 ZINC000013535484 556513339 /nfs/dbraw/zinc/51/33/39/556513339.db2.gz GCTADRSAJQBNRB-CIAFOILYSA-N -1 0 443.434 4.084 50 10 IICARM O=C1/C(=C/c2ccc([O-])c([N+](=O)[O-])c2)SC(=S)N1c1ccc(Br)cc1 ZINC000036662987 556599806 /nfs/dbraw/zinc/59/98/06/556599806.db2.gz KWMFGBBJRPQLKQ-ZSOIEALJSA-N -1 0 437.296 4.469 50 10 IICARM CC(C)c1ccc(OCCn2cccc2C=C2C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)cc1 ZINC000017196462 556672696 /nfs/dbraw/zinc/67/26/96/556672696.db2.gz UESCGDMRQAJHMB-PXLXIMEGSA-N -1 0 447.491 4.150 50 10 IICARM CN(C)c1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4)C([O-])=C3ON2c2ccc(Cl)cc2)cc1 ZINC000018115510 556684169 /nfs/dbraw/zinc/68/41/69/556684169.db2.gz UPKRAJVVJLFKFB-ZLNRFVROSA-N -1 0 447.922 4.457 50 10 IICARM COc1ccc2[nH]c(=NC=C3C(=O)[N-]C(=O)N(c4ccc(Cl)cc4)C3=O)sc2c1 ZINC000100366912 557400929 /nfs/dbraw/zinc/40/09/29/557400929.db2.gz YKRXEXODLQMPBL-UKTHLTGXSA-N -1 0 428.857 4.377 50 10 IICARM CC(=C\c1ccccc1)/C=C1\SC(=S)N([N-]S(=O)(=O)c2ccc(C)cc2)C1=O ZINC000002454395 562927751 /nfs/dbraw/zinc/92/77/51/562927751.db2.gz KCPBIJRLUJKCAR-MNPLYOLFSA-N -1 0 430.576 4.036 50 10 IICARM COc1ccc(-c2c3oc4c(ccc(O)c4[O-])c3nc3c2c(=O)[nH]n3C(C)C)c(OC)c1 ZINC000085876171 568837957 /nfs/dbraw/zinc/83/79/57/568837957.db2.gz RGKSBSOLVBJTFI-UHFFFAOYSA-N -1 0 435.436 4.300 50 10 biogenic IICARM O=C([O-])[C@@H](Cc1ccccc1)N1C(=O)/C(=C/c2cccc(Br)c2)SC1=S ZINC000001788211 568907844 /nfs/dbraw/zinc/90/78/44/568907844.db2.gz AFRNHDVVLHZGOZ-DFSFMLJYSA-N -1 0 448.363 4.346 50 10 IICARM COc1ccc(C=C2C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)c(OC)c1OC ZINC000016977490 569168965 /nfs/dbraw/zinc/16/89/65/569168965.db2.gz GGAQSFAWXZSNLV-UVTDQMKNSA-N -1 0 432.885 4.037 50 10 IICARM Cc1oc2c(ccc([O-])c2C[NH2+][C@H](Cc2ccccc2)C(=O)[O-])c(=O)c1Oc1ccccc1 ZINC000002105755 569181063 /nfs/dbraw/zinc/18/10/63/569181063.db2.gz YNFWNDBWALDABO-OAQYLSRUSA-N -1 0 445.471 4.385 50 10 biogenic IICARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc(Br)c1OC ZINC000027520677 569218346 /nfs/dbraw/zinc/21/83/46/569218346.db2.gz APWUVIRUSVMRIL-ZSOIEALJSA-N -1 0 445.269 4.281 50 10 IICARM O=C1[N-]C(=O)N(Cc2ccco2)C(=O)C1=Cc1cn(Cc2ccc(F)cc2)c2ccccc12 ZINC000009009622 569496439 /nfs/dbraw/zinc/49/64/39/569496439.db2.gz OLDJNUNUBFGOSR-CIAFOILYSA-N -1 0 443.434 4.288 50 10 IICARM Cc1cc(N2C(=O)[N-]C(=O)C(=Cc3cn(C)c4ccccc34)C2=O)ccc1Br ZINC000001210956 132239785 /nfs/dbraw/zinc/23/97/85/132239785.db2.gz ILCMMRKHZIIMGX-MHWRWJLKSA-N -1 0 438.281 4.120 50 10 IICARM CCOC(=O)c1[nH]c2ccccc2c1C=C1C(=O)[N-]C(=S)N(c2ccc(F)cc2)C1=O ZINC000002283724 132251247 /nfs/dbraw/zinc/25/12/47/132251247.db2.gz FPYRWCFSAJVQGG-LFIBNONCSA-N -1 0 437.452 4.155 50 10 IICARM Cc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)c(C)n1-c1ccc(N(C)C)cc1 ZINC000008744431 132292752 /nfs/dbraw/zinc/29/27/52/132292752.db2.gz HFALODXCRSOKPJ-HZHRSRAPSA-N -1 0 442.519 4.339 50 10 IICARM O=C1[N-]C(=S)N(c2cccc(Cl)c2Cl)C(=O)/C1=C\c1ccc(N2CCCC2)o1 ZINC000009311398 132313317 /nfs/dbraw/zinc/31/33/17/132313317.db2.gz KKRHTXKERKBYCG-BENRWUELSA-N -1 0 436.320 4.018 50 10 IICARM CCn1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(C(F)(F)F)c3)C2=O)c2ccccc21 ZINC000013514507 132349243 /nfs/dbraw/zinc/34/92/43/132349243.db2.gz LKQPOOQJXKIRHG-LICLKQGHSA-N -1 0 427.382 4.346 50 10 IICARM CCN(CC)c1ccc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)c(OC)c1 ZINC000022135492 520880015 /nfs/dbraw/zinc/88/00/15/520880015.db2.gz XOSJOJNFPLCYCK-LDADJPATSA-N -1 0 443.956 4.026 50 10 IICARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)cc(Br)c1O ZINC000033926127 521959774 /nfs/dbraw/zinc/95/97/74/521959774.db2.gz DLXVONTVAJQKBC-AUWJEWJLSA-N -1 0 445.269 4.287 50 10 IICARM O=C1[N-]C(=O)N(c2ccc(Cl)cc2Cl)C(=O)/C1=C/c1ccc(N2CCCC2)c(F)c1 ZINC000001128586 527049081 /nfs/dbraw/zinc/04/90/81/527049081.db2.gz GUFTZESLDUFUEB-NTEUORMPSA-N -1 0 448.281 4.399 50 10 IICARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(C)n(-c4ccccc4OC)c3C)C2=O)cc1 ZINC000009428099 536184452 /nfs/dbraw/zinc/18/44/52/536184452.db2.gz GHFXBPDSJHOUPS-QNGOZBTKSA-N -1 0 443.503 4.332 50 10 IICARM CCN(CC)c1ccc(/C=C2/C(=O)[N-]C(=S)N(c3cccc(Cl)c3C)C2=O)cc1 ZINC000001141677 555650313 /nfs/dbraw/zinc/65/03/13/555650313.db2.gz IRFPBIFZSUJZSW-LGMDPLHJSA-N -1 0 427.957 4.326 50 10 IICARM CCOc1cc(/C=C2/C(=O)N(c3cccc(C(=O)[O-])c3)N=C2C)cc(Br)c1O ZINC000008456895 556186176 /nfs/dbraw/zinc/18/61/76/556186176.db2.gz JEDRPHWYZUKTTP-VIZOYTHASA-N -1 0 445.269 4.058 50 10 IICARM CCOc1cc(/C=C2/C(=O)N(c3ccc(C(=O)[O-])cc3)N=C2C)c(Br)cc1O ZINC000015930485 556565067 /nfs/dbraw/zinc/56/50/67/556565067.db2.gz KGXXZYOINJOCOM-OVCLIPMQSA-N -1 0 445.269 4.058 50 10 IICARM [O-]c1c(Br)cc(Br)cc1CN1CCN(c2ccccc2F)CC1 ZINC000016662965 556621292 /nfs/dbraw/zinc/62/12/92/556621292.db2.gz KTMRLHXVKTZQDB-UHFFFAOYSA-N -1 0 444.142 4.379 50 10 IICARM CCN(CC)c1ccc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Cl)c3)C2=O)c(OC)c1 ZINC000098086265 557122299 /nfs/dbraw/zinc/12/22/99/557122299.db2.gz KSQVIGJUVJOYHJ-WOJGMQOQSA-N -1 0 443.956 4.026 50 10 IICARM Cc1c(Br)c([O-])c(Br)c(C)c1NS(=O)(=O)c1ccccc1 ZINC000003292385 557166775 /nfs/dbraw/zinc/16/67/75/557166775.db2.gz BDARNTHBRMJSFG-UHFFFAOYSA-N -1 0 435.137 4.335 50 10 IICARM CC(C)OC(=O)c1ccc(-c2ccc(/C=C3/C(=O)[N-]N(c4ccc(F)cc4)C3=O)o2)cc1 ZINC000027519924 557263489 /nfs/dbraw/zinc/26/34/89/557263489.db2.gz DDQDBCSRNXRAFZ-MOSHPQCFSA-N -1 0 434.423 4.112 50 10 IICARM COc1cc(/C=C2/C(=O)N(c3ccc(Cl)c(Cl)c3)N=C2C)ccc1OCC(=O)[O-] ZINC000100540802 557425756 /nfs/dbraw/zinc/42/57/56/557425756.db2.gz 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O=C(OCc1nc2ccccc2s1)c1cc([N-]S(=O)(=O)c2cccs2)ccc1O ZINC000003291383 569444412 /nfs/dbraw/zinc/44/44/12/569444412.db2.gz FPCBYWJHPDKNDK-UHFFFAOYSA-N -1 0 446.531 4.221 50 10 IICARM CCN1C(=O)[N-]C(=O)C(=Cc2cn(CCCOc3ccccc3OC)c3ccccc23)C1=O ZINC000009010059 569496427 /nfs/dbraw/zinc/49/64/27/569496427.db2.gz IMYDDTZYWMFWIV-CYVLTUHYSA-N -1 0 447.491 4.441 50 10 IICARM COc1ccc(OC)c(NC(=O)Cn2c(CCC(=O)[O-])ccc2-c2ccc(Cl)cc2)c1 ZINC000009225843 569513183 /nfs/dbraw/zinc/51/31/83/569513183.db2.gz ZGGZJQNQJSCFAT-UHFFFAOYSA-N -1 0 442.899 4.482 50 10 IICARM O=C1[N-]C(=O)N(c2ccc(Cl)cc2Cl)C(=O)/C1=C/c1ccc(N2CCCC2)cc1 ZINC000001151434 132237686 /nfs/dbraw/zinc/23/76/86/132237686.db2.gz WEEILMIMMZVFCA-LFIBNONCSA-N -1 0 430.291 4.260 50 10 IICARM CCOc1c(Cl)cc(/C=C2/C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)cc1OC ZINC000001214157 132240105 /nfs/dbraw/zinc/24/01/05/132240105.db2.gz KAHCVECNLJHZNJ-SXGWCWSVSA-N -1 0 428.872 4.031 50 10 IICARM O=C1[N-]C(=S)N(c2ccc(F)cc2)C(=O)C1=Cc1cccn1-c1cccc([N+](=O)[O-])c1 ZINC000002993269 132260281 /nfs/dbraw/zinc/26/02/81/132260281.db2.gz BRROCHWAWVAGNQ-LDADJPATSA-N -1 0 436.424 4.196 50 10 IICARM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccn3CCOc3ccccc3)C2=O)cc1Cl ZINC000009122378 132305001 /nfs/dbraw/zinc/30/50/01/132305001.db2.gz WSTKILZJXWILGY-ZHZULCJRSA-N -1 0 449.894 4.195 50 10 IICARM COc1cccc(N2C(=O)[N-]C(=O)C(=Cc3cc(C)n(-c4ccc(C)cc4)c3C)C2=O)c1 ZINC000009459451 132318110 /nfs/dbraw/zinc/31/81/10/132318110.db2.gz ZAMQTVWRUPEHFR-XKZIYDEJSA-N -1 0 429.476 4.078 50 10 IICARM CN(Cc1ccc(N2CCCCC2)cc1)C(=O)CCn1c(=O)c2ccccc2[n-]c1=S ZINC000010963049 132336770 /nfs/dbraw/zinc/33/67/70/132336770.db2.gz AKLDQGWYOZPKII-UHFFFAOYSA-N -1 0 436.581 4.098 50 10 IICARM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4cc([N+](=O)[O-])ccc4C)o3)C2=O)cc1 ZINC000013548536 132349534 /nfs/dbraw/zinc/34/95/34/132349534.db2.gz NGJJTHCPDGLWEK-XDHOZWIPSA-N -1 0 431.404 4.138 50 10 IICARM Cc1cccc(OCCCn2cccc2C=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)c1 ZINC000013685909 132353452 /nfs/dbraw/zinc/35/34/52/132353452.db2.gz CFLLXQSZSXGKGU-JWGURIENSA-N -1 0 447.466 4.276 50 10 IICARM COC(=O)c1c(NC(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C(=O)[O-])sc2c1CC[C@@H](C(C)(C)C)C2 ZINC000034772754 521769224 /nfs/dbraw/zinc/76/92/24/521769224.db2.gz AOFOZLCGOQZXJB-PJSWFKRJSA-N -1 0 433.570 4.371 50 10 IICARM COc1ccc(CCN2C(=O)c3ccccc3[C@@H](C(=O)[O-])[C@H]2c2ccccc2O)cc1OC ZINC000020583481 523948120 /nfs/dbraw/zinc/94/81/20/523948120.db2.gz FJWBMPGQFPUEPT-DNQXCXABSA-N -1 0 447.487 4.017 50 10 IICARM Cc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)c3ccc(C)cc3)c([O-])c(C)c2C)cc1 ZINC000022135292 525593957 /nfs/dbraw/zinc/59/39/57/525593957.db2.gz WEQQUKYTJKLEKB-UHFFFAOYSA-N -1 0 445.562 4.259 50 10 IICARM O=C1[N-]C(=O)N(c2cccc(C(F)(F)F)c2)C(=O)/C1=C/c1ccc(Br)cc1 ZINC000001069877 527048559 /nfs/dbraw/zinc/04/85/59/527048559.db2.gz GGOAEKREPFNFQG-RIYZIHGNSA-N -1 0 439.187 4.134 50 10 IICARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(C)n(-c4ccc(F)cc4)c3C)C2=O)cc1 ZINC000002378817 536656916 /nfs/dbraw/zinc/65/69/16/536656916.db2.gz OHDYUYUHJDFJKN-BKUYFWCQSA-N -1 0 433.439 4.113 50 10 IICARM COc1ccc2ccc(OC)c(/C=C3\C(=O)[N-]C(=O)N(c4ccc(C)c(C)c4)C3=O)c2c1 ZINC000001176691 537040252 /nfs/dbraw/zinc/04/02/52/537040252.db2.gz AYBHIURUOCQREW-FYJGNVAPSA-N -1 0 430.460 4.140 50 10 IICARM Cc1ccc(S(=O)(=O)Nc2c(C)cc([O-])c(S(=O)(=O)c3ccc(C)cc3)c2C)cc1 ZINC000000828490 555565697 /nfs/dbraw/zinc/56/56/97/555565697.db2.gz GATHNHXENHEIBR-UHFFFAOYSA-N -1 0 445.562 4.259 50 10 IICARM O=C([O-])c1ccccc1NC(=O)CCCN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S ZINC000001184257 555673403 /nfs/dbraw/zinc/67/34/03/555673403.db2.gz KTOBBCXQKIATEY-ATVHPVEESA-N -1 0 444.509 4.144 50 10 IICARM CCC(=O)Oc1ccc(/C=C2/C(=O)N(c3ccc(Cl)c(C(=O)[O-])c3)N=C2C)cc1OC ZINC000008430305 556170232 /nfs/dbraw/zinc/17/02/32/556170232.db2.gz DUDXCIOGDHKNNR-OQLLNIDSSA-N -1 0 442.855 4.168 50 10 IICARM COC(=O)c1cccc(-c2ccc(/C=C3/C(=O)[N-]N(c4ccc(C)c(Cl)c4)C3=O)o2)c1 ZINC000008496291 556186392 /nfs/dbraw/zinc/18/63/92/556186392.db2.gz 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447.447 4.250 50 10 IICARM CCCOc1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1OCC ZINC000016156345 557471748 /nfs/dbraw/zinc/47/17/48/557471748.db2.gz VIIKDNKEBZWVQQ-SFQUDFHCSA-N -1 0 439.424 4.289 50 10 IICARM COc1cc([N+](=O)[O-])cc(CN2CCCn3cccc3[C@@H]2c2cccc([N+](=O)[O-])c2)c1[O-] ZINC000036347330 569081335 /nfs/dbraw/zinc/08/13/35/569081335.db2.gz JZUOARFVPGQWJH-NRFANRHFSA-N -1 0 438.440 4.014 50 10 IICARM O=S(=O)([N-]c1ccc(-c2nnc(-c3ccccc3)o2)cc1)c1cccc2nsnc21 ZINC000013351173 569313212 /nfs/dbraw/zinc/31/32/12/569313212.db2.gz OIHZNBUFZGETNR-UHFFFAOYSA-N -1 0 435.490 4.209 50 10 IICARM COc1cc([C@@H]2CC(=O)Oc3c(O)c([O-])c4c(=O)cc(-c5ccccc5)oc4c32)ccc1O ZINC000096113863 569382657 /nfs/dbraw/zinc/38/26/57/569382657.db2.gz SOWHRAGUTSEBIG-AWEZNQCLSA-N -1 0 446.411 4.026 50 10 biogenic IICARM CCOC(=O)c1ccc(-c2ccc(/C=C3\C(=O)[N-]N(c4cccc(Cl)c4)C3=O)o2)cc1 ZINC000002945609 569426881 /nfs/dbraw/zinc/42/68/81/569426881.db2.gz SJTRQCCBFHHSKL-CPNJWEJPSA-N -1 0 436.851 4.238 50 10 IICARM Cc1[n-]n(-c2ccc(C)cc2C)c(=O)c1C=Nc1ccc2c3c1cccc3C(=O)N(C)C2=O ZINC000008386703 569462703 /nfs/dbraw/zinc/46/27/03/569462703.db2.gz SQDAYCNFTJDVSU-DEDYPNTBSA-N -1 0 438.487 4.401 50 10 IICARM CC(=O)c1ccc(-c2ccc(C=C3C(=O)[N-]C(=S)N(c4ccccc4C)C3=O)o2)cc1 ZINC000000687267 132229245 /nfs/dbraw/zinc/22/92/45/132229245.db2.gz DHMSNEDKEGYFFS-CPNJWEJPSA-N -1 0 430.485 4.289 50 10 IICARM O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/c1ccc(Cl)cc1Cl ZINC000001225782 132240472 /nfs/dbraw/zinc/24/04/72/132240472.db2.gz MUILFSHWWWHGIW-NTUHNPAUSA-N -1 0 440.080 4.422 50 10 IICARM CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccn3-c3ccc(Cl)cc3)C2=O)cc1 ZINC000006387873 132277200 /nfs/dbraw/zinc/27/72/00/132277200.db2.gz BPDWAFWVAOWESE-ZHZULCJRSA-N -1 0 435.867 4.196 50 10 IICARM CC[C@@H](C)Oc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)cc1OC ZINC000009262704 132311534 /nfs/dbraw/zinc/31/15/34/132311534.db2.gz UGYAXVWQMBJZHI-VVBXCHJUSA-N -1 0 444.940 4.357 50 10 IICARM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4ccc([N+](=O)[O-])cc4C)o3)C2=O)cc1 ZINC000009310039 132313351 /nfs/dbraw/zinc/31/33/51/132313351.db2.gz PEFLKYREMZELIF-UNOMPAQXSA-N -1 0 431.404 4.138 50 10 IICARM O=C1[N-]C(=O)N(c2ccccc2)C(=O)/C1=C/c1cccn1-c1cccc(C(F)(F)F)c1 ZINC000009311845 132313479 /nfs/dbraw/zinc/31/34/79/132313479.db2.gz FAOVNSQURIAIKS-QGOAFFKASA-N -1 0 425.366 4.163 50 10 IICARM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccc(OCCOc4ccccc4)c3)C2=O)cc1 ZINC000009553749 132321302 /nfs/dbraw/zinc/32/13/02/132321302.db2.gz FXLDEYDZSMMDMG-HAVVHWLPSA-N -1 0 442.471 4.119 50 10 IICARM Cc1c(Cl)cccc1N1C(=O)[N-]C(=O)C(=Cc2ccc(N3CCCCCC3)o2)C1=O ZINC000009845925 132329824 /nfs/dbraw/zinc/32/98/24/132329824.db2.gz KXAUIEKYLFYWTE-DTQAZKPQSA-N -1 0 427.888 4.288 50 10 IICARM Cc1cccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4ccc([N+](=O)[O-])cc4C)o3)C2=O)c1 ZINC000013570153 132350569 /nfs/dbraw/zinc/35/05/69/132350569.db2.gz BAWHZXAVGAFSAV-XDHOZWIPSA-N -1 0 431.404 4.138 50 10 IICARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3c[nH]c4ccc(Br)cc34)C2=O)cc1 ZINC000001098327 524393562 /nfs/dbraw/zinc/39/35/62/524393562.db2.gz SUIJOFRTMKFIOY-LZYBPNLTSA-N -1 0 440.253 4.446 50 10 IICARM COc1ccc(OC)c([C@H]2CC(c3c(C)cc4oc(=O)c5c(c4c3[O-])CCCC5)=NN2)c1 ZINC000012389118 524912634 /nfs/dbraw/zinc/91/26/34/524912634.db2.gz QFJOZUNOFCTXGN-GOSISDBHSA-N -1 0 434.492 4.142 50 10 IICARM Cc1ccc(-c2ccc(/C=C3/SC(=S)N(CC(=O)[O-])C3=O)o2)c(Br)c1 ZINC000015012173 525742896 /nfs/dbraw/zinc/74/28/96/525742896.db2.gz LSWBAHHPSLYGGY-VGOFMYFVSA-N -1 0 438.324 4.303 50 10 IICARM O=C1[N-]N(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc(-c2ccccc2F)o1 ZINC000022215796 527081202 /nfs/dbraw/zinc/08/12/02/527081202.db2.gz IMNYNPRNJPOOPD-WJDWOHSUSA-N -1 0 427.229 4.310 50 10 IICARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4cccc([N+](=O)[O-])c4)o3)C2=O)cc1 ZINC000009427977 536184295 /nfs/dbraw/zinc/18/42/95/536184295.db2.gz VTVILJKIRYYLAQ-UYRXBGFRSA-N -1 0 431.404 4.084 50 10 IICARM COc1ccc(N2C(=O)C(=Cc3cccn3-c3cccc([N+](=O)[O-])c3)C(=O)[N-]C2=S)cc1 ZINC000001160856 536656483 /nfs/dbraw/zinc/65/64/83/536656483.db2.gz DUEXXGKDBQSAFY-CPNJWEJPSA-N -1 0 448.460 4.066 50 10 IICARM COc1ccc2ccc(OC)c(/C=C3\C(=O)[N-]C(=O)N(c4ccc(Cl)cc4)C3=O)c2c1 ZINC000001153888 537039736 /nfs/dbraw/zinc/03/97/36/537039736.db2.gz DJXHEXNHPGMIBJ-XDHOZWIPSA-N -1 0 436.851 4.177 50 10 IICARM CCc1ccc(S(=O)(=O)[N-]c2ccc3c4c(cc(=O)n3C)-c3ccccc3C(=O)c24)cc1 ZINC000003635741 555942461 /nfs/dbraw/zinc/94/24/61/555942461.db2.gz UNICSFNMNHZASF-UHFFFAOYSA-N -1 0 444.512 4.113 50 10 IICARM CCOc1cc(/C=C2\SC(N(C)c3ccc(Cl)cc3)=NC2=O)ccc1OCC(=O)[O-] ZINC000015016207 556485456 /nfs/dbraw/zinc/48/54/56/556485456.db2.gz VQCYZORFWOCFLK-WQRHYEAKSA-N -1 0 446.912 4.309 50 10 IICARM COc1ccc(-n2cccc2C=C2C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)cc1Cl ZINC000032964026 556586067 /nfs/dbraw/zinc/58/60/67/556586067.db2.gz HYGZENVSUFMBSO-YBEGLDIGSA-N -1 0 425.828 4.235 50 10 IICARM CN(C)c1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000137649469 556697827 /nfs/dbraw/zinc/69/78/27/556697827.db2.gz PQYFAIATJQQAJU-YTFSRNRJSA-N -1 0 447.922 4.457 50 10 IICARM CCN(CC)c1ccc(/C=C2/C(=O)[N-]N(c3ccc(Cl)c(Cl)c3)C2=O)cc1[N+](=O)[O-] ZINC000033436488 557397697 /nfs/dbraw/zinc/39/76/97/557397697.db2.gz LZMQGEIGGNFJFI-ZROIWOOFSA-N -1 0 449.294 4.209 50 10 IICARM O=C([O-])c1ccc(NC(=O)CCCN2C(=O)/C(=C/c3cccs3)SC2=S)cc1 ZINC000001798933 562924717 /nfs/dbraw/zinc/92/47/17/562924717.db2.gz IJMKESOCHONJBW-PTNGSMBKSA-N -1 0 432.548 4.066 50 10 IICARM CC(C)n1[nH]c(=O)c2c1nc1c3ccc(O)c([O-])c3oc1c2-c1cc2ccccc2[nH]c1=O ZINC000085878719 568838508 /nfs/dbraw/zinc/83/85/08/568838508.db2.gz LSFDVZYSUDDWHL-UHFFFAOYSA-N -1 0 442.431 4.125 50 10 biogenic IICARM CCCCC(=O)N[C@@H](c1ccc(OC)c(OC)c1)c1cc([N+](=O)[O-])c2cccnc2c1[O-] ZINC000006146605 568846234 /nfs/dbraw/zinc/84/62/34/568846234.db2.gz WTQHTBSVJVIQLZ-NRFANRHFSA-N -1 0 439.468 4.262 50 10 IICARM CCc1ccccc1N1C(=O)[N-]C(=O)C(=Cc2c[nH]c3ccc(Br)cc23)C1=O ZINC000016162413 568872099 /nfs/dbraw/zinc/87/20/99/568872099.db2.gz APTZZSGCTNCJHI-CXUHLZMHSA-N -1 0 438.281 4.159 50 10 IICARM COc1cc([N+](=O)[O-])cc(CN2CCCn3cccc3[C@H]2c2cccc([N+](=O)[O-])c2)c1[O-] ZINC000036347331 569081362 /nfs/dbraw/zinc/08/13/62/569081362.db2.gz JZUOARFVPGQWJH-OAQYLSRUSA-N -1 0 438.440 4.014 50 10 IICARM Cc1cc(/C=C2/C(=O)[N-]C(=O)N(CCc3ccccc3)C2=O)c(C)n1-c1ccc(C)cc1 ZINC000002389820 569296361 /nfs/dbraw/zinc/29/63/61/569296361.db2.gz MURVGUYEDGDJFW-KQWNVCNZSA-N -1 0 427.504 4.107 50 10 IICARM COc1ccccc1[C@H]1CC(=O)Oc2c(O)c([O-])c3c(=O)cc(-c4ccccc4)oc3c21 ZINC000096115697 569383366 /nfs/dbraw/zinc/38/33/66/569383366.db2.gz KYROTJCFQFLAOV-OAHLLOKOSA-N -1 0 430.412 4.321 50 10 biogenic IICARM O=c1cc(-c2ccccc2)oc2c1c([O-])c(O)c1c2[C@@H](c2ccc3c(c2)OCO3)CC(=O)O1 ZINC000096115720 569383392 /nfs/dbraw/zinc/38/33/92/569383392.db2.gz WFJSPEUJUTTXLH-CQSZACIVSA-N -1 0 444.395 4.041 50 10 biogenic IICARM Cc1c2ccc([O-])c(C[NH2+][C@@H](Cc3ccccc3)C(=O)[O-])c2oc(=O)c1Cc1ccccc1 ZINC000098038077 1126075681 /nfs/dbraw/zinc/07/56/81/1126075681.db2.gz MSSBDBFFFOEGKG-QHCPKHFHSA-N -1 0 443.499 4.183 50 10 IICARM O=C1[N-]C(=O)N(c2ccc(O)cc2)C(=O)/C1=C/c1ccc(OCc2ccccc2Cl)cc1 ZINC000002814076 132257331 /nfs/dbraw/zinc/25/73/31/132257331.db2.gz TUOVSEAFTNPTRV-DEDYPNTBSA-N -1 0 448.862 4.291 50 10 IICARM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCc4ccc(F)cc4)cc3)C2=O)cc1 ZINC000004209134 132270952 /nfs/dbraw/zinc/27/09/52/132270952.db2.gz OJCQEFCIVGVPAC-HYARGMPZSA-N -1 0 430.435 4.380 50 10 IICARM CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)cc1Cl ZINC000009295828 132313019 /nfs/dbraw/zinc/31/30/19/132313019.db2.gz KXCKXGRPLFBDQN-NTUHNPAUSA-N -1 0 439.295 4.363 50 10 IICARM CC[C@H](C)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(O)c(Br)c3)C2=O)cc1 ZINC000009427543 132316848 /nfs/dbraw/zinc/31/68/48/132316848.db2.gz QHTIXXPZKASWSP-KPENOIPVSA-N -1 0 443.297 4.335 50 10 IICARM COc1cc([N+](=O)[O-])ccc1-c1ccc(C=C2C(=O)[N-]C(=O)N(c3ccccc3)C2=O)o1 ZINC000016215033 522973667 /nfs/dbraw/zinc/97/36/67/522973667.db2.gz OUYLNXHZDVZGHC-ATVHPVEESA-N -1 0 433.376 4.370 50 10 IICARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(C)n(-c4ccc(C)cc4)c3C)C2=O)cc1 ZINC000002374907 536657413 /nfs/dbraw/zinc/65/74/13/536657413.db2.gz NZHBUYHJVBOUPZ-HMAPJEAMSA-N -1 0 429.476 4.282 50 10 IICARM COc1ccc(N2C(=O)/C(=C/c3cc(C)n(C4CCCCC4)c3C)C(=O)[N-]C2=S)cc1 ZINC000008395981 536658225 /nfs/dbraw/zinc/65/82/25/536658225.db2.gz HINZGEOOKYVPGI-KGENOOAVSA-N -1 0 437.565 4.450 50 10 IICARM CCOC(=O)c1c(NC(=O)[C@@H]2CC(Cl)=CC[C@H]2C(=O)[O-])sc2c1CCCCC2 ZINC000001177920 555670636 /nfs/dbraw/zinc/67/06/36/555670636.db2.gz AGNVPCNTOKYBED-TZMCWYRMSA-N -1 0 425.934 4.366 50 10 IICARM CCOc1ccc2ccc(OCC)c(/C=C3\C(=O)[N-]C(=O)N(C4CCCCC4)C3=O)c2c1 ZINC000002065607 555733396 /nfs/dbraw/zinc/73/33/96/555733396.db2.gz KAOGWEQMIJVAPH-RCCKNPSSSA-N -1 0 436.508 4.432 50 10 IICARM COc1cccc(C=C2SC(Nc3cccc(Cl)c3C)=NC2=O)c1OCC(=O)[O-] ZINC000004163891 555970972 /nfs/dbraw/zinc/97/09/72/555970972.db2.gz ALUYFEBYKGCQAQ-SXGWCWSVSA-N -1 0 432.885 4.203 50 10 IICARM COC(=O)c1c(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)[O-])sc2c1CC[C@@H](c1ccccc1)C2 ZINC000008955497 556236480 /nfs/dbraw/zinc/23/64/80/556236480.db2.gz FQCQJMWJRHSLFF-ZACQAIPSSA-N -1 0 439.533 4.413 50 10 IICARM Cc1cccc(OCCCOc2cccc(/C=C3/C(=O)[N-]N(c4ccccc4)C3=O)c2)c1 ZINC000013942586 556340057 /nfs/dbraw/zinc/34/00/57/556340057.db2.gz MTADTLZWHSWHMB-MOHJPFBDSA-N -1 0 428.488 4.304 50 10 IICARM CCc1cc(C)cc(OCCOc2cccc(/C=C3\C(=O)[N-]N(c4ccccc4)C3=O)c2)c1 ZINC000013571334 556522111 /nfs/dbraw/zinc/52/21/11/556522111.db2.gz TVLJVOKCUGGUFO-XIEYBQDHSA-N -1 0 442.515 4.477 50 10 IICARM O=C1[N-]C(=O)N(c2cccc(Br)c2)C(=O)/C1=C/c1cccc(C(F)(F)F)c1 ZINC000015799800 556985802 /nfs/dbraw/zinc/98/58/02/556985802.db2.gz VVLTYGTVQMKLIL-RIYZIHGNSA-N -1 0 439.187 4.134 50 10 IICARM CCOc1cc(/C=C2\SC(=S)N([C@@H](CC(=O)[O-])c3ccccc3)C2=O)ccc1O ZINC000011565457 557201549 /nfs/dbraw/zinc/20/15/49/557201549.db2.gz FUYUHFVXJGBQGB-GZQZNAIASA-N -1 0 429.519 4.208 50 10 IICARM CCN(CC)c1ccc(NC=C2C(=O)[N-]C(=O)N(c3cccc4ccccc43)C2=O)cc1 ZINC000018062735 557234704 /nfs/dbraw/zinc/23/47/04/557234704.db2.gz OQYZHPHYUOCPAN-LTGZKZEYSA-N -1 0 428.492 4.265 50 10 IICARM Cc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)NCc3ccc(N(C)C)cc3)c2)cc1 ZINC000018215362 557252670 /nfs/dbraw/zinc/25/26/70/557252670.db2.gz HCKIWBBHBWGCGO-UHFFFAOYSA-N -1 0 437.565 4.100 50 10 IICARM COc1cc(/C=C2/C(=O)N(c3ccc(C(=O)[O-])cc3)N=C2C)ccc1C(=O)c1ccccc1 ZINC000101727197 557295234 /nfs/dbraw/zinc/29/52/34/557295234.db2.gz MVXDHYHRDQOJOX-HYARGMPZSA-N -1 0 440.455 4.431 50 10 IICARM Oc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@H]3c2ccncc2)c(O)c1 ZINC000102829016 557394062 /nfs/dbraw/zinc/39/40/62/557394062.db2.gz DNRVDJJKJFVXHV-NQIIRXRSSA-N -1 0 438.281 4.498 50 10 IICARM O=C([O-])CCNC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1cccc(Br)c1)N2 ZINC000103020629 557416328 /nfs/dbraw/zinc/41/63/28/557416328.db2.gz ITDQRMWGFUPFSL-LZJOCLMNSA-N -1 0 441.325 4.480 50 10 IICARM O=C1[N-]N(c2ccc(Br)cc2)C(=O)/C1=C\c1ccccc1OCc1ccccc1 ZINC000000993920 568649349 /nfs/dbraw/zinc/64/93/49/568649349.db2.gz GDGIDPLHJRZNAV-ZHZULCJRSA-N -1 0 449.304 4.490 50 10 IICARM CCc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3cccc(C(=O)[O-])c3)C2=O)cc1 ZINC000001217973 568740804 /nfs/dbraw/zinc/74/08/04/568740804.db2.gz APGBVWZEIHDYNV-PDGQHHTCSA-N -1 0 440.546 4.177 50 10 IICARM COc1cc(C=C2SC(Nc3cccc(C(F)(F)F)c3)=NC2=O)cc([N+](=O)[O-])c1[O-] ZINC000105415364 568909433 /nfs/dbraw/zinc/90/94/33/568909433.db2.gz KGRHEKJBVOUDLD-VGOFMYFVSA-N -1 0 439.371 4.410 50 10 IICARM O=C([O-])CCCC(=O)N1N=C(c2ccc(Br)cc2)C[C@H]1c1ccccc1O ZINC000009909684 569150346 /nfs/dbraw/zinc/15/03/46/569150346.db2.gz DLMYXTHCMWFPJR-KRWDZBQOSA-N -1 0 431.286 4.087 50 10 IICARM CCOC(=O)c1ccc(-c2ccc(/C=C3\SC(=S)N(CCCC(=O)[O-])C3=O)o2)cc1 ZINC000008818952 569477005 /nfs/dbraw/zinc/47/70/05/569477005.db2.gz CIPFZQHCOCTWKK-ATVHPVEESA-N -1 0 445.518 4.189 50 10 IICARM CSCC[C@@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(-c3ccccc3F)o2)SC1=S ZINC000008818962 569477029 /nfs/dbraw/zinc/47/70/29/569477029.db2.gz LQGYHWGWEKPFSS-KNGSKEOJSA-N -1 0 437.539 4.493 50 10 IICARM CSCC[C@@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(-c3ccc(F)cc3)o2)SC1=S ZINC000008884270 569483092 /nfs/dbraw/zinc/48/30/92/569483092.db2.gz BKNASTUNAFRRDY-KNGSKEOJSA-N -1 0 437.539 4.493 50 10 IICARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCc4ccc(F)cc4)cc3)C2=O)cc1 ZINC000006645240 132277951 /nfs/dbraw/zinc/27/79/51/132277951.db2.gz MVHAUBXZFQUXLM-HMAPJEAMSA-N -1 0 446.434 4.080 50 10 IICARM O=C1[N-]C(=O)N(c2cccc(Cl)c2)C(=O)/C1=C/c1c[nH]c2ccc(Br)cc12 ZINC000008722663 132292050 /nfs/dbraw/zinc/29/20/50/132292050.db2.gz UGIJQVYAVKJXCE-GIDUJCDVSA-N -1 0 444.672 4.250 50 10 IICARM O=C1[N-]C(=O)N(c2ccc3c(c2)OCO3)C(=O)C1=Cc1ccc(Sc2ccccc2)o1 ZINC000008738748 132292457 /nfs/dbraw/zinc/29/24/57/132292457.db2.gz JVMNIUOAKSQUPT-LFIBNONCSA-N -1 0 434.429 4.030 50 10 IICARM CCOc1ccc(N2C(=O)/C(=C\c3ccc(N4CCCCCC4)cc3)C(=O)[N-]C2=S)cc1 ZINC000009232786 132310106 /nfs/dbraw/zinc/31/01/06/132310106.db2.gz RLPCPIWVDCKLKI-XLNRJJMWSA-N -1 0 449.576 4.297 50 10 IICARM CCN1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C/c2ccc(N3CCOCC3)cc2)C1 ZINC000009285573 132312491 /nfs/dbraw/zinc/31/24/91/132312491.db2.gz BZVMNQGYDICVDE-XDJHFCHBSA-N -1 0 429.520 4.146 50 10 IICARM COc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Cl)c3C)C2=O)ccc1OC(C)C ZINC000001131340 521961632 /nfs/dbraw/zinc/96/16/32/521961632.db2.gz ZESHYSNTARHXSO-XNTDXEJSSA-N -1 0 444.940 4.276 50 10 IICARM COc1ccc(CCN2C(=O)c3ccccc3[C@@H](C(=O)[O-])[C@@H]2c2ccccc2O)cc1OC ZINC000020583477 523947988 /nfs/dbraw/zinc/94/79/88/523947988.db2.gz FJWBMPGQFPUEPT-RPWUZVMVSA-N -1 0 447.487 4.017 50 10 IICARM O=C(Nc1nccs1)c1sc2nc(N3CCOCC3)cc(-c3ccccc3)c2c1[O-] ZINC000020714113 527529026 /nfs/dbraw/zinc/52/90/26/527529026.db2.gz ZQQQZIADQYAURT-UHFFFAOYSA-N -1 0 438.534 4.214 50 10 IICARM O=C([O-])c1ccc(Cl)cc1NC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O ZINC000001109421 555630778 /nfs/dbraw/zinc/63/07/78/555630778.db2.gz VUFLCAVDRJDBET-UHFFFAOYSA-N -1 0 434.835 4.087 50 10 IICARM COc1c(Cl)cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)cc1Cl ZINC000001198430 555677656 /nfs/dbraw/zinc/67/76/56/555677656.db2.gz AHJBFKNSUPJHGF-SDQBBNPISA-N -1 0 441.723 4.487 50 10 IICARM Cc1cccc(OCCCOc2ccccc2/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)c1 ZINC000002180349 555753328 /nfs/dbraw/zinc/75/33/28/555753328.db2.gz SKDPKVWCRMRQII-PTGBLXJZSA-N -1 0 428.488 4.304 50 10 IICARM CN(C)c1ccc2c(c1)Oc1cc(N(C)C)ccc1C21OC(=O)c2cc(C(=O)[O-])ccc21 ZINC000008782432 556214917 /nfs/dbraw/zinc/21/49/17/556214917.db2.gz DCVXPZDNLDPUES-UHFFFAOYSA-N -1 0 430.460 4.085 50 10 IICARM Cc1ccc(C)c(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CC(=O)[O-])C2=O)c1 ZINC000013799163 556309735 /nfs/dbraw/zinc/30/97/35/556309735.db2.gz CPVNROLROIJTRQ-ODLFYWEKSA-N -1 0 449.557 4.442 50 10 IICARM COC(=O)c1c(NC(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C(=O)[O-])sc2c1CC[C@@H](C(C)(C)C)C2 ZINC000034772753 556582394 /nfs/dbraw/zinc/58/23/94/556582394.db2.gz AOFOZLCGOQZXJB-IJNPPISZSA-N -1 0 433.570 4.371 50 10 IICARM CCCC(=O)Nc1ccc2nc(N3CCN(c4ccc(OC)cc4)CC3)cc(C(=O)[O-])c2c1 ZINC000033260610 556897418 /nfs/dbraw/zinc/89/74/18/556897418.db2.gz DWDUCXYZGFDOQZ-UHFFFAOYSA-N -1 0 448.523 4.007 50 10 IICARM N=C1/C(=C/c2ccc(-c3ccc(C(=O)[O-])cc3)o2)C(=O)N=C2SC(c3ccccc3)=NN21 ZINC000019799736 556917268 /nfs/dbraw/zinc/91/72/68/556917268.db2.gz KDLXIVDOPBICPN-XKVLWOBQSA-N -1 0 442.456 4.312 50 10 IICARM Cc1[n-]n(-c2nc(-c3cccc([N+](=O)[O-])c3)cs2)c(=O)c1N=Nc1cccc(CO)c1 ZINC000100505623 557262672 /nfs/dbraw/zinc/26/26/72/557262672.db2.gz KZTRABRZANKBGQ-KGNHYALCSA-N -1 0 436.453 4.086 50 10 IICARM CN(C)c1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc(Cl)c4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000102707928 557367188 /nfs/dbraw/zinc/36/71/88/557367188.db2.gz XNHDMZWCNVWVKI-YTFSRNRJSA-N -1 0 447.922 4.457 50 10 IICARM COC(=O)c1ccc(N2[N-]C(=O)/C(=C\c3ccc(-c4cccc(Cl)c4C)o3)C2=O)cc1 ZINC000000678131 557663094 /nfs/dbraw/zinc/66/30/94/557663094.db2.gz BMMVEZSEQWYQQE-LDADJPATSA-N -1 0 436.851 4.156 50 10 IICARM O=C1[N-]C(=O)N(Cc2ccc(F)cc2)C(=O)/C1=C/c1ccc(OCc2ccccc2)cc1 ZINC000001155789 568663662 /nfs/dbraw/zinc/66/36/62/568663662.db2.gz GXBPWSJCWMGQNR-HYARGMPZSA-N -1 0 430.435 4.067 50 10 IICARM O=C([O-])c1ccccc1NC(=O)CCCN1C(=O)/C(=C/c2ccccc2)SC1=S ZINC000001214004 568739216 /nfs/dbraw/zinc/73/92/16/568739216.db2.gz ZLDLRMXBPMWDMZ-LGMDPLHJSA-N -1 0 426.519 4.005 50 10 IICARM COC(=O)c1ccc(-c2c3oc4c(ccc(O)c4[O-])c3nc3c2c(=O)[nH]n3C(C)C)cc1 ZINC000085879428 568839160 /nfs/dbraw/zinc/83/91/60/568839160.db2.gz JLOWQLNHSPPFEE-UHFFFAOYSA-N -1 0 433.420 4.070 50 10 biogenic IICARM COc1ccc(N2CCN(c3ccc(NC(=O)c4ccccc4F)c(C(=O)[O-])c3)CC2)cc1 ZINC000064589513 568934685 /nfs/dbraw/zinc/93/46/85/568934685.db2.gz QOLJSECMUZLTKT-UHFFFAOYSA-N -1 0 449.482 4.111 50 10 IICARM CCOc1cc(/C=C2\C(=O)N(c3cccc(C(=O)[O-])c3)N=C2C)cc(Br)c1O ZINC000013914920 569157302 /nfs/dbraw/zinc/15/73/02/569157302.db2.gz JEDRPHWYZUKTTP-CHHVJCJISA-N -1 0 445.269 4.058 50 10 IICARM COc1ccc(-c2ccc(/C=C3\SC(=S)N([C@@H](CCSC)C(=O)[O-])C3=O)o2)cc1 ZINC000013073872 569309130 /nfs/dbraw/zinc/30/91/30/569309130.db2.gz FYNGJVBBJCJCFI-ZCQLHAAUSA-N -1 0 449.575 4.363 50 10 IICARM O=C([O-])CN1C(=O)/C(=C\c2cc(C34CC5CC(CC(C5)C3)C4)ccc2O)SC1=S ZINC000009310522 569521768 /nfs/dbraw/zinc/52/17/68/569521768.db2.gz PIYNXRMYJQDPTC-CNHKJKLMSA-N -1 0 429.563 4.146 50 10 IICARM CCN(CC)c1ccc(NC=C2C(=O)[N-]C(=O)N(c3cccc(C(F)(F)F)c3)C2=O)cc1 ZINC000009355095 569525182 /nfs/dbraw/zinc/52/51/82/569525182.db2.gz SWZWHLBRLNYVTB-QGOAFFKASA-N -1 0 446.429 4.130 50 10 IICARM COc1ccc2nc(/C=C3/SC(=S)N(c4ccc(O)c(C(=O)[O-])c4)C3=O)ccc2c1 ZINC000009420475 569532642 /nfs/dbraw/zinc/53/26/42/569532642.db2.gz WNPDXSOOKJCXBN-GIJQJNRQSA-N -1 0 438.486 4.053 50 10 IICARM CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(C)n(-c4ccc(F)cc4)c3C)C2=O)cc1 ZINC000009425295 569533192 /nfs/dbraw/zinc/53/31/92/569533192.db2.gz CELZECPHYQQABU-HMAPJEAMSA-N -1 0 447.466 4.298 50 10 IICARM O=C1[N-]C(=O)N(c2ccc(F)cc2)C(=O)/C1=C/c1cccn1-c1cccc(C(F)(F)F)c1 ZINC000001149404 132237441 /nfs/dbraw/zinc/23/74/41/132237441.db2.gz PTLJMZQIALBMSF-LDADJPATSA-N -1 0 443.356 4.302 50 10 IICARM CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc1Br ZINC000001213843 132240020 /nfs/dbraw/zinc/24/00/20/132240020.db2.gz KGRAYCXMFLDDKM-NTEUORMPSA-N -1 0 449.688 4.168 50 10 IICARM CC[C@@H](C)n1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)c2ccccc21 ZINC000002371555 132253078 /nfs/dbraw/zinc/25/30/78/132253078.db2.gz MUWYVJYOMIBAQC-YFEUJDIGSA-N -1 0 431.448 4.007 50 10 IICARM CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Br)c3)C2=O)cc1Cl ZINC000002961069 132259548 /nfs/dbraw/zinc/25/95/48/132259548.db2.gz RBIYRYBRJICDNU-RIYZIHGNSA-N -1 0 449.688 4.168 50 10 IICARM Cc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccccc3C)C2=O)c(C)n1-c1ccc(F)cc1 ZINC000009295829 132313010 /nfs/dbraw/zinc/31/30/10/132313010.db2.gz DMECKYNXOWGIBZ-MOSHPQCFSA-N -1 0 433.508 4.373 50 10 IICARM Cc1c(Cl)cccc1N1C(=O)[N-]C(=O)C(=Cc2ccc(N3CCCCC3)cc2F)C1=O ZINC000009847000 132329989 /nfs/dbraw/zinc/32/99/89/132329989.db2.gz BDYJMCAZZVILHX-SFQUDFHCSA-N -1 0 441.890 4.444 50 10 IICARM CCOc1cc(C)c(/C=C2/C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)cc1C(C)C ZINC000013897061 132355414 /nfs/dbraw/zinc/35/54/14/132355414.db2.gz GDUUANADNAVPBH-UNOMPAQXSA-N -1 0 426.513 4.488 50 10 IICARM CCOc1ccc2ccc(OCC)c(/C=C3\C(=O)[N-]C(=O)N(Cc4ccccc4)C3=O)c2c1 ZINC000012630426 521297311 /nfs/dbraw/zinc/29/73/11/521297311.db2.gz QMOFTHDMORHREI-PXLXIMEGSA-N -1 0 444.487 4.299 50 10 IICARM COc1cc(OC)cc([C@H]2CC(c3c(C)cc4oc(=O)c5c(c4c3[O-])CCCC5)=NN2)c1 ZINC000012296562 522884790 /nfs/dbraw/zinc/88/47/90/522884790.db2.gz FWQKTFSWDDFIIM-LJQANCHMSA-N -1 0 434.492 4.142 50 10 biogenic IICARM COc1ccc(CCN2C(=O)c3ccccc3[C@H](C(=O)[O-])[C@@H]2c2ccccc2O)cc1OC ZINC000020583470 523948008 /nfs/dbraw/zinc/94/80/08/523948008.db2.gz FJWBMPGQFPUEPT-ZEQRLZLVSA-N -1 0 447.487 4.017 50 10 IICARM O=C([O-])CN1c2ccccc2S/C1=C/C=C1\SC(=S)N(c2ccccc2)C1=O ZINC000016213591 527611763 /nfs/dbraw/zinc/61/17/63/527611763.db2.gz OUZFXLQMYQTECB-VRNBXGKJSA-N -1 0 426.544 4.474 50 10 IICARM Cc1c(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Cl)cc3Cl)C2=O)c2ccccc2n1C ZINC000000693812 555542406 /nfs/dbraw/zinc/54/24/06/555542406.db2.gz UGEHHLSPONDJSU-GDNBJRDFSA-N -1 0 428.275 4.460 50 10 IICARM O=C1[N-]C(=S)N(c2ccccc2F)C(=O)/C1=C/c1cccn1-c1ccc(Cl)cc1 ZINC000001175100 555669219 /nfs/dbraw/zinc/66/92/19/555669219.db2.gz TZTYJKGZZICJIV-FOWTUZBSSA-N -1 0 425.872 4.101 50 10 IICARM Cc1ccc(OCCCOc2cccc(/C=C3/C(=O)[N-]N(c4ccccc4)C3=O)c2)cc1 ZINC000013897756 556330231 /nfs/dbraw/zinc/33/02/31/556330231.db2.gz FUIUMQBZUZFYHV-MOHJPFBDSA-N -1 0 428.488 4.304 50 10 IICARM COC(=O)c1ccc(N2[N-]C(=O)/C(=C\c3ccc(-c4ccc(C)c(Cl)c4)o3)C2=O)cc1 ZINC000000666828 557132262 /nfs/dbraw/zinc/13/22/62/557132262.db2.gz RIBMFHVFWMGODT-LDADJPATSA-N -1 0 436.851 4.156 50 10 IICARM CC1=NN(c2cccc(C(=O)[O-])c2)C(=O)/C1=C\c1ccc(N(C)C)c(Br)c1 ZINC000100251762 557256048 /nfs/dbraw/zinc/25/60/48/557256048.db2.gz YJMSUGYSQYAZJK-SXGWCWSVSA-N -1 0 428.286 4.019 50 10 IICARM Cc1ccccc1N1OC2=C([O-])N(c3ccc(F)cc3)C(=O)[C@@H]2[C@@H]1c1ccc(N(C)C)cc1 ZINC000102865270 557403899 /nfs/dbraw/zinc/40/38/99/557403899.db2.gz OWNXZFIABYXDMT-SGNDLWITSA-N -1 0 445.494 4.251 50 10 IICARM O=C([O-])[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2cccc(Br)c2)SC1=S ZINC000001788208 562924705 /nfs/dbraw/zinc/92/47/05/562924705.db2.gz AFRNHDVVLHZGOZ-CNYBTUBUSA-N -1 0 448.363 4.346 50 10 IICARM O=C(N[C@@H](c1ccc2c(c1)OCO2)c1cc([N+](=O)[O-])c2cccnc2c1[O-])C1CCCCC1 ZINC000001135334 568662154 /nfs/dbraw/zinc/66/21/54/568662154.db2.gz PUGAGAUHTRRUHD-NRFANRHFSA-N -1 0 449.463 4.363 50 10 IICARM COc1cc(-c2c3oc4c(ccc(O)c4[O-])c3nc3c2c(=O)[nH]n3C(C)C)cc2c1OCO2 ZINC000085878312 568838779 /nfs/dbraw/zinc/83/87/79/568838779.db2.gz MDOFSRZXZWDTSA-UHFFFAOYSA-N -1 0 449.419 4.020 50 10 biogenic IICARM COc1ccc(-c2ccc(/C=C3\C(=O)N(c4ccc(C(=O)[O-])cc4)N=C3C)o2)c([N+](=O)[O-])c1 ZINC000010059830 569152315 /nfs/dbraw/zinc/15/23/15/569152315.db2.gz CEZYHUNXQSPGPL-ODLFYWEKSA-N -1 0 447.403 4.368 50 10 IICARM COc1cc(/C=C2\C(=O)N(c3ccc(Cl)c(Cl)c3)N=C2C)ccc1OCC(=O)[O-] ZINC000013426989 569155436 /nfs/dbraw/zinc/15/54/36/569155436.db2.gz AZONHSHELNPFGQ-AUWJEWJLSA-N -1 0 435.263 4.272 50 10 IICARM C[C@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(-c3ccc(Br)cc3)o2)SC1=S ZINC000002507809 569406357 /nfs/dbraw/zinc/40/63/57/569406357.db2.gz VNJRMAWKUKKZSC-ZJTXEKFPSA-N -1 0 438.324 4.383 50 10 IICARM Cc1ccc(OCCCOc2ccc(/C=C3\C(=O)[N-]N(c4ccccc4)C3=O)cc2)cc1 ZINC000008453153 569465087 /nfs/dbraw/zinc/46/50/87/569465087.db2.gz LFNOYHLDMLLSKM-HKOYGPOVSA-N -1 0 428.488 4.304 50 10 IICARM Cc1c(C=C2C(=O)[N-]C(=O)NC2=O)c2ccccc2n1CCOc1cc(C)ccc1C(C)C ZINC000008916945 569485848 /nfs/dbraw/zinc/48/58/48/569485848.db2.gz NEQRTNSFBPKJDP-UHFFFAOYSA-N -1 0 445.519 4.210 50 10 IICARM Cc1cc(C)c(N2C(=O)[N-]C(=O)C(=CNN3CCCC[C@H]3c3cccnc3)C2=O)c(C)c1 ZINC000008971944 569492753 /nfs/dbraw/zinc/49/27/53/569492753.db2.gz PYXQLMXUCZHQES-SSUIOBEFSA-N -1 0 433.512 4.046 50 10 IICARM COc1ccc(Cl)c2ccc(/C=C3/SC(=S)N([C@@H](C(=O)[O-])C(C)C)C3=O)nc12 ZINC000009422058 569532868 /nfs/dbraw/zinc/53/28/68/569532868.db2.gz RHFBJJRBXZQROT-FCONWMNKSA-N -1 0 436.942 4.207 50 10 IICARM CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(C)c3C)C2=O)cc1OC ZINC000000664835 132229002 /nfs/dbraw/zinc/22/90/02/132229002.db2.gz ZEGDJTDYXSWTKP-OQLLNIDSSA-N -1 0 444.940 4.195 50 10 IICARM Cc1cc(C=C2C(=O)[N-]C(=O)N(c3cccc(C)c3)C2=O)c(C)n1-c1cccc([N+](=O)[O-])c1 ZINC000002306871 132251879 /nfs/dbraw/zinc/25/18/79/132251879.db2.gz NEDYUKDMAIHSPX-CIAFOILYSA-N -1 0 444.447 4.182 50 10 IICARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccn3-c3ccc4ccccc4c3)C2=O)cc1 ZINC000009934895 132332188 /nfs/dbraw/zinc/33/21/88/132332188.db2.gz BDPBBTZPCYMOIS-XQNSMLJCSA-N -1 0 437.455 4.306 50 10 IICARM Cc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)c(C)n1-c1cccc(O)c1 ZINC000013811706 132354869 /nfs/dbraw/zinc/35/48/69/132354869.db2.gz FMKPCZOSWZUVEA-JAIQZWGSSA-N -1 0 435.867 4.324 50 10 IICARM COc1ccc(CCN2C(=O)c3ccccc3[C@H](C(=O)[O-])[C@H]2c2ccccc2O)cc1OC ZINC000020583474 523947588 /nfs/dbraw/zinc/94/75/88/523947588.db2.gz FJWBMPGQFPUEPT-BJKOFHAPSA-N -1 0 447.487 4.017 50 10 IICARM CC(C)CCN(C)c1ccc(/C=C2/C(=O)[N-]N(c3ccc(Br)cc3)C2=O)cc1 ZINC000000666616 555528638 /nfs/dbraw/zinc/52/86/38/555528638.db2.gz SWTCYYAFSFPXLQ-ZHZULCJRSA-N -1 0 442.357 4.393 50 10 IICARM O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1c[nH]c2ccc(Br)cc12 ZINC000001150985 555656413 /nfs/dbraw/zinc/65/64/13/555656413.db2.gz FQOAHXQPWNUSGQ-VIZOYTHASA-N -1 0 444.672 4.250 50 10 IICARM Cc1ccc(S(=O)(=O)[N-]c2cc(C)c(O)c(C)c2S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000002878929 555853930 /nfs/dbraw/zinc/85/39/30/555853930.db2.gz FETFACDCWHBMTA-UHFFFAOYSA-N -1 0 445.562 4.259 50 10 IICARM Cc1cccc(OCCCOc2ccc(/C=C3/C(=O)[N-]N(c4ccccc4)C3=O)cc2)c1 ZINC000013940828 556338203 /nfs/dbraw/zinc/33/82/03/556338203.db2.gz QWAXIBAWCORMOX-MOHJPFBDSA-N -1 0 428.488 4.304 50 10 IICARM CCOc1ccc2ccccc2c1/C=C1\C(=O)[N-]C(=S)N(c2ccc(OC)cc2)C1=O ZINC000015686434 556543365 /nfs/dbraw/zinc/54/33/65/556543365.db2.gz QTQOGECNMQICIB-XSFVSMFZSA-N -1 0 432.501 4.078 50 10 IICARM CCc1ccc(/C=C2/SC(=S)N(CCC(=O)Nc3ccc(C(=O)[O-])cc3)C2=O)cc1 ZINC000015978520 556570575 /nfs/dbraw/zinc/57/05/75/556570575.db2.gz IHFNTDQDXPVXQM-QGOAFFKASA-N -1 0 440.546 4.177 50 10 IICARM CCOc1ccc2ccc(OCC)c(/C=C3/C(=O)[N-]C(=O)N(C4CCCCC4)C3=O)c2c1 ZINC000033678193 556621111 /nfs/dbraw/zinc/62/11/11/556621111.db2.gz KAOGWEQMIJVAPH-QNGOZBTKSA-N -1 0 436.508 4.432 50 10 IICARM [O-]c1c(Br)cc(Br)cc1CN1CCN(c2ccccc2)CC1 ZINC000016663092 556621196 /nfs/dbraw/zinc/62/11/96/556621196.db2.gz FJTWQAZAZSEDAP-UHFFFAOYSA-N -1 0 426.152 4.239 50 10 IICARM Cc1cc2oc(=O)cc(-c3ccccc3)c2c([O-])c1C[NH2+][C@H](Cc1ccccc1)C(=O)[O-] ZINC000011866775 556666922 /nfs/dbraw/zinc/66/69/22/556666922.db2.gz LYUMDHXUSNYPJK-OAQYLSRUSA-N -1 0 429.472 4.260 50 10 IICARM CCOC(=O)c1cc(-c2ccc(/C=C3/C(=O)[N-]N(c4ccccc4)C3=O)o2)ccc1Cl ZINC000013602607 556701673 /nfs/dbraw/zinc/70/16/73/556701673.db2.gz NLGNIMHYCSWSIB-AQTBWJFISA-N -1 0 436.851 4.238 50 10 IICARM CCc1cc(C)cc(OCCOc2cccc(/C=C3/C(=O)[N-]N(c4ccccc4)C3=O)c2)c1 ZINC000013800806 556742213 /nfs/dbraw/zinc/74/22/13/556742213.db2.gz TVLJVOKCUGGUFO-BWAHOGKJSA-N -1 0 442.515 4.477 50 10 IICARM Cc1ccc(N2C(=O)CC(N3C(=O)C(=CC=Cc4ccccc4)SC3=S)=C2[O-])cc1 ZINC000100142542 557333916 /nfs/dbraw/zinc/33/39/16/557333916.db2.gz DNRROVRYDPUHRR-PKQSYBHGSA-N -1 0 434.542 4.085 50 10 IICARM Cc1ccc(N2C(=O)CC(N3C(=O)C(=Cc4ccc(Cl)cc4)SC3=S)=C2[O-])cc1 ZINC000100143765 557334201 /nfs/dbraw/zinc/33/42/01/557334201.db2.gz LQYKGZNJNUAIKR-IUPCOXQMSA-N -1 0 442.949 4.182 50 10 IICARM COc1ccc2c(/C=C3\SC(=S)N([C@H](Cc4ccccc4)C(=O)[O-])C3=O)c[nH]c2c1 ZINC000051330863 557507746 /nfs/dbraw/zinc/50/77/46/557507746.db2.gz BECPYPHDBTVBQG-HSNFWNHWSA-N -1 0 438.530 4.074 50 10 IICARM COc1ccc(/C=C2\N=C(c3ccccc3)N(c3ccc(C(=O)[O-])cc3)C2=O)cc1OC ZINC000002430140 562927608 /nfs/dbraw/zinc/92/76/08/562927608.db2.gz YHJSSUBDBNNLKW-ZHZULCJRSA-N -1 0 428.444 4.237 50 10 IICARM O=C([O-])c1cccc(NC(=O)CCCN2C(=O)/C(=C/c3ccccc3)SC2=S)c1 ZINC000000975284 568648032 /nfs/dbraw/zinc/64/80/32/568648032.db2.gz JTZGYFSJKDLGJM-ATVHPVEESA-N -1 0 426.519 4.005 50 10 IICARM COc1cc(/C=C2/SC(=S)N([N-]C(=O)c3cccs3)C2=O)ccc1OCC(C)C ZINC000003766092 568754268 /nfs/dbraw/zinc/75/42/68/568754268.db2.gz WQHWIMHJGKFIRJ-LICLKQGHSA-N -1 0 448.591 4.338 50 10 IICARM Cc1cc(S(=O)(=O)Nc2cc(SCCC(=O)[O-])c(O)c3ccccc23)ccc1F ZINC000008870886 569291691 /nfs/dbraw/zinc/29/16/91/569291691.db2.gz GOGXWCBUBCIWFG-UHFFFAOYSA-N -1 0 435.498 4.361 50 10 IICARM COc1cc([C@H]2CC(=O)Oc3c(O)c([O-])c4c(=O)cc(-c5ccccc5)oc4c32)ccc1O ZINC000096113864 569382780 /nfs/dbraw/zinc/38/27/80/569382780.db2.gz SOWHRAGUTSEBIG-CQSZACIVSA-N -1 0 446.411 4.026 50 10 biogenic IICARM O=C1[N-]C(=O)N(c2cccc(Cl)c2Cl)C(=O)/C1=C/c1cccn1-c1ccccc1 ZINC000002980801 569434124 /nfs/dbraw/zinc/43/41/24/569434124.db2.gz DUANMVYRDTXZJA-NTCAYCPXSA-N -1 0 426.259 4.451 50 10 IICARM O=C1C[C@@H](C2CCCCC2)c2c(cc([O-])c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000217872642 569454419 /nfs/dbraw/zinc/45/44/19/569454419.db2.gz ZCPUXNNLBRCRIX-ZDUSSCGKSA-N -1 0 438.432 4.255 50 10 biogenic IICARM Cc1cc(C(C)(C)C)cc(S(=O)(=O)Nc2ccc([O-])c(Sc3nc[nH]n3)c2)c1C ZINC000008859972 569479860 /nfs/dbraw/zinc/47/98/60/569479860.db2.gz HFCBRGGGUDOHCQ-UHFFFAOYSA-N -1 0 432.571 4.377 50 10 IICARM CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(Sc4ccccc4)o3)C2=O)cc1 ZINC000001210970 132239885 /nfs/dbraw/zinc/23/98/85/132239885.db2.gz SLXQOEUZLHZIAX-XMHGGMMESA-N -1 0 434.473 4.496 50 10 IICARM Cc1cccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4ccc([N+](=O)[O-])cc4C)o3)C2=O)c1 ZINC000006886427 132279763 /nfs/dbraw/zinc/27/97/63/132279763.db2.gz BAWHZXAVGAFSAV-UNOMPAQXSA-N -1 0 431.404 4.138 50 10 IICARM O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000008769108 132293746 /nfs/dbraw/zinc/29/37/46/132293746.db2.gz BLYHNAATXSVOGF-LFIBNONCSA-N -1 0 437.795 4.379 50 10 IICARM CC(C)c1ccc(N2C(=O)/C(=C\c3cc4c5c(c3)CCCN5CCC4)C(=O)[N-]C2=S)cc1 ZINC000009293345 132312834 /nfs/dbraw/zinc/31/28/34/132312834.db2.gz YPXJMQPHNDETAU-JCMHNJIXSA-N -1 0 445.588 4.340 50 10 IICARM Cc1cccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4cc([N+](=O)[O-])ccc4C)o3)C2=O)c1 ZINC000009310046 132313322 /nfs/dbraw/zinc/31/33/22/132313322.db2.gz WMHIAEFTBISXOX-UNOMPAQXSA-N -1 0 431.404 4.138 50 10 IICARM CC(C)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc4c5c(c3)CCCN5CCC4)C2=O)cc1 ZINC000009371046 132314480 /nfs/dbraw/zinc/31/44/80/132314480.db2.gz RVVTTWVPYTWKPM-JCMHNJIXSA-N -1 0 429.520 4.175 50 10 IICARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OC(=O)c4ccccc4)cc3)C2=O)cc1 ZINC000009720763 536184200 /nfs/dbraw/zinc/18/42/00/536184200.db2.gz PNELRSVGGWITJH-JWGURIENSA-N -1 0 440.455 4.135 50 10 IICARM COc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4cccc(F)c4)c3C)C(=O)[N-]C2=S)cc1 ZINC000000660735 536657360 /nfs/dbraw/zinc/65/73/60/536657360.db2.gz VXWCLHAHSSSGDM-CIAFOILYSA-N -1 0 449.507 4.073 50 10 IICARM COc1ccc(N2C(=O)/C(=C\c3ccc4c(c3)Cc3ccccc3-4)C(=O)[N-]C2=S)cc1 ZINC000009327378 536660012 /nfs/dbraw/zinc/66/00/12/536660012.db2.gz WXAAHKFWUKVUFH-XKZIYDEJSA-N -1 0 426.497 4.098 50 10 IICARM CN(C)c1ccc([C@@H]2CC(c3ccc(Br)cc3)=NN2C(=O)CCC(=O)[O-])cc1 ZINC000000710121 555546887 /nfs/dbraw/zinc/54/68/87/555546887.db2.gz ORADGOBZYTVULL-IBGZPJMESA-N -1 0 444.329 4.058 50 10 IICARM O=C([O-])CCN1C(=O)/C(=C/c2ccc(-c3ccc(Br)cc3)o2)SC1=S ZINC000003639909 555943051 /nfs/dbraw/zinc/94/30/51/555943051.db2.gz YQGDLHYELOLTHU-ZROIWOOFSA-N -1 0 438.324 4.385 50 10 IICARM O=C([O-])CCN1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)SC1=S ZINC000002700518 556121763 /nfs/dbraw/zinc/12/17/63/556121763.db2.gz VTLCJQQFCODNFA-ZSOIEALJSA-N -1 0 438.870 4.184 50 10 IICARM C[C@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(-c3ccc(Br)cc3)o2)SC1=S ZINC000008819286 556218961 /nfs/dbraw/zinc/21/89/61/556218961.db2.gz VNJRMAWKUKKZSC-MBBDXHFBSA-N -1 0 438.324 4.383 50 10 IICARM CCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)c(Cl)c1OCC ZINC000015822377 556553856 /nfs/dbraw/zinc/55/38/56/556553856.db2.gz DLIYCZFUYVRXRE-PTNGSMBKSA-N -1 0 449.290 4.457 50 10 IICARM COc1ccc(-c2ccc(/C=C3/SC(=S)N([C@@H](CCSC)C(=O)[O-])C3=O)o2)cc1 ZINC000016694905 556628181 /nfs/dbraw/zinc/62/81/81/556628181.db2.gz FYNGJVBBJCJCFI-VUVCFOEZSA-N -1 0 449.575 4.363 50 10 IICARM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc(Cl)c1O ZINC000022239175 557186921 /nfs/dbraw/zinc/18/69/21/557186921.db2.gz QSYCRTOVGOHYHZ-ONNFQVAWSA-N -1 0 441.654 4.027 50 10 IICARM CCOc1cc(/C=C2\SC(=S)N([C@H](CC(=O)[O-])c3ccccc3)C2=O)ccc1O ZINC000011565458 557201547 /nfs/dbraw/zinc/20/15/47/557201547.db2.gz FUYUHFVXJGBQGB-JQFNYASXSA-N -1 0 429.519 4.208 50 10 IICARM O=C([O-])[C@H](Cc1ccccc1)N1C(=O)/C(=C/C=C/c2ccc([N+](=O)[O-])cc2)SC1=S ZINC000011582398 557205202 /nfs/dbraw/zinc/20/52/02/557205202.db2.gz LAVLUVFDSPKJCP-UCCYEOCQSA-N -1 0 440.502 4.048 50 10 IICARM CCOc1ccc(/C=C2/SC(=S)N([C@@H](C(=O)[O-])c3ccccc3)C2=O)cc1OC ZINC000026771446 557247862 /nfs/dbraw/zinc/24/78/62/557247862.db2.gz ITDPGNMDEFQEJZ-XCMFGDQWSA-N -1 0 429.519 4.121 50 10 IICARM O=C([O-])[C@@H](Cc1ccccc1)N1C(=O)/C(=C\c2ccc(Br)cc2)SC1=S ZINC000027533908 557264407 /nfs/dbraw/zinc/26/44/07/557264407.db2.gz NWNRPXAZPNUBGV-YLQKULKDSA-N -1 0 448.363 4.346 50 10 IICARM COc1cc(/C=C2\SC(=S)N(CC(=O)[O-])C2=O)ccc1OCc1ccccc1Cl ZINC000014671570 557347394 /nfs/dbraw/zinc/34/73/94/557347394.db2.gz YQJKLHKSEXGWOT-MFOYZWKCSA-N -1 0 449.937 4.213 50 10 IICARM COC(=O)c1cccc(-c2ccc(/C=C3/C(=O)N(c4cccc(C(=O)[O-])c4)N=C3C)o2)c1 ZINC000100281710 557397319 /nfs/dbraw/zinc/39/73/19/557397319.db2.gz DYAZSYUSRRURMU-DEDYPNTBSA-N -1 0 430.416 4.238 50 10 IICARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc(Cl)c1OC ZINC000016156327 557471754 /nfs/dbraw/zinc/47/17/54/557471754.db2.gz AOXZHWIKGBAFEG-RIYZIHGNSA-N -1 0 445.815 4.162 50 10 IICARM O=C1[N-]C(=S)N(c2cccc(Br)c2)C(=O)C1=Cc1cc(Cl)ccc1O ZINC000020436913 557521003 /nfs/dbraw/zinc/52/10/03/557521003.db2.gz DQBHMCKUNXPXMC-QPEQYQDCSA-N -1 0 437.702 4.480 50 10 IICARM Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(N(C)C)cc4)[C@@H]3C2=O)c(C)c1 ZINC000229958761 557834204 /nfs/dbraw/zinc/83/42/04/557834204.db2.gz OXOJCPIGDKKQKH-ISJGIBHGSA-N -1 0 441.531 4.421 50 10 IICARM Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(N(C)C)cc4)[C@H]3C2=O)cc1 ZINC000229968112 557834505 /nfs/dbraw/zinc/83/45/05/557834505.db2.gz SUZLDVKKXHHIIA-WXFUMESZSA-N -1 0 427.504 4.112 50 10 IICARM O=C([O-])c1cccc(NC(=O)CCN2C(=O)/C(=C/c3ccc(Cl)cc3)SC2=S)c1 ZINC000001186609 562920726 /nfs/dbraw/zinc/92/07/26/562920726.db2.gz JZFIUVXJNCAABO-YBEGLDIGSA-N -1 0 446.937 4.268 50 10 IICARM CCc1cc2c(=O)c(-c3nc4ccccc4s3)c(C)oc2c(CN2CCOCC2)c1[O-] ZINC000001107970 568659388 /nfs/dbraw/zinc/65/93/88/568659388.db2.gz NXYNQRFWSVJPEL-UHFFFAOYSA-N -1 0 436.533 4.478 50 10 IICARM O=S(=O)([N-]c1nccs1)c1ccc(NCc2cc(Br)ccc2O)cc1 ZINC000001125472 568661186 /nfs/dbraw/zinc/66/11/86/568661186.db2.gz XAGGJULJTPKVCF-UHFFFAOYSA-N -1 0 440.344 4.024 50 10 IICARM Cc1c(/C=C2/C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)c2ccccc2n1Cc1ccccc1 ZINC000015799978 568839566 /nfs/dbraw/zinc/83/95/66/568839566.db2.gz LABPGDYRHVMQDT-HMAPJEAMSA-N -1 0 439.471 4.253 50 10 IICARM Cc1ccccc1Cn1cc(/C=C2/C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)c2ccccc21 ZINC000002223022 569204783 /nfs/dbraw/zinc/20/47/83/569204783.db2.gz ZFAKSKBOQOQFJD-XKZIYDEJSA-N -1 0 439.471 4.253 50 10 IICARM COc1ccccc1[C@H]1CC(=O)Oc2cc([O-])c3c(=O)cc(-c4ccc(O)c(O)c4)oc3c21 ZINC000096115967 569383520 /nfs/dbraw/zinc/38/35/20/569383520.db2.gz DFEUHEKRQHBFFD-CQSZACIVSA-N -1 0 446.411 4.026 50 10 biogenic IICARM COc1ccc([C@@H]2CC(=O)Oc3c(O)c([O-])c4c(=O)cc(-c5ccccc5)oc4c32)cc1O ZINC000096116151 569383627 /nfs/dbraw/zinc/38/36/27/569383627.db2.gz IPFIBQOGDMTRHP-AWEZNQCLSA-N -1 0 446.411 4.026 50 10 biogenic IICARM CCc1ccc(S(=O)(=O)Nc2cc(S[C@H](C)C(=O)[O-])c(O)c3ccccc23)cc1 ZINC000008835917 569477958 /nfs/dbraw/zinc/47/79/58/569477958.db2.gz SSNVKVNCGLUBFR-CYBMUJFWSA-N -1 0 431.535 4.474 50 10 IICARM COc1ccc2nc(/C=C3/SC(=S)N([C@H](C(=O)[O-])c4ccccc4)C3=O)ccc2c1 ZINC000008993089 569495455 /nfs/dbraw/zinc/49/54/55/569495455.db2.gz NCLSXSRWTVUNMO-GQEMFKIVSA-N -1 0 436.514 4.271 50 10 IICARM COc1cc(C)c(S(=O)(=O)[N-]c2nc(-c3ccc(C)c([N+](=O)[O-])c3)cs2)cc1OC ZINC000069456295 569506627 /nfs/dbraw/zinc/50/66/27/569506627.db2.gz XLWATOKMISVREY-UHFFFAOYSA-N -1 0 449.510 4.153 50 10 IICARM Cc1ccc(C)c(OCCOc2cccc(/C=C3\C(=O)[N-]N(c4ccccc4)C3=O)c2)c1 ZINC000009679355 569559916 /nfs/dbraw/zinc/55/99/16/569559916.db2.gz UHYMHJQQALIRLR-HAVVHWLPSA-N -1 0 428.488 4.223 50 10 IICARM COc1ccc(Cl)c2ccc(/C=C3\SC(=S)N([C@@H](C(=O)[O-])C(C)C)C3=O)nc12 ZINC000054360932 193931077 /nfs/dbraw/zinc/93/10/77/193931077.db2.gz RHFBJJRBXZQROT-WPMUKRGUSA-N -1 0 436.942 4.207 50 10 IICARM CCOc1ccc(N2C(=O)/C(=C/c3cc(C)n(C4CCCC4)c3C)C(=O)[N-]C2=S)cc1 ZINC000000654589 132228597 /nfs/dbraw/zinc/22/85/97/132228597.db2.gz LWRSDBFNHULMRR-KGENOOAVSA-N -1 0 437.565 4.450 50 10 IICARM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)ccc1OCc1ccccc1 ZINC000001195199 132239067 /nfs/dbraw/zinc/23/90/67/132239067.db2.gz GMSQHSMYDPMWBB-KGENOOAVSA-N -1 0 442.471 4.249 50 10 IICARM COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccccc3)C2=O)ccc1OCc1ccc(F)cc1 ZINC000001201465 132239400 /nfs/dbraw/zinc/23/94/00/132239400.db2.gz LVHCNVDGVLSKAK-MOSHPQCFSA-N -1 0 446.434 4.080 50 10 IICARM Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)c(C)n1-c1ccccc1F ZINC000002076517 132247957 /nfs/dbraw/zinc/24/79/57/132247957.db2.gz AWBAHRDHMLSJKP-FOWTUZBSSA-N -1 0 437.471 4.204 50 10 IICARM O=C1[N-]C(=O)N(c2ccc(Cl)cc2Cl)C(=O)/C1=C/c1cccn1-c1ccccc1 ZINC000002805811 132257375 /nfs/dbraw/zinc/25/73/75/132257375.db2.gz RKORBQYROVHBEA-FOWTUZBSSA-N -1 0 426.259 4.451 50 10 IICARM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccc(OCc4cccc(F)c4)c3)C2=O)cc1 ZINC000006798473 132279123 /nfs/dbraw/zinc/27/91/23/132279123.db2.gz ZIKSQZLMYKWSEK-HMAPJEAMSA-N -1 0 430.435 4.380 50 10 IICARM Cc1cc(C)cc(N2C(=O)[N-]C(=O)C(=Cc3ccc(I)o3)C2=O)c1 ZINC000008768280 132293769 /nfs/dbraw/zinc/29/37/69/132293769.db2.gz XITBPXBCNSIDHY-MDWZMJQESA-N -1 0 436.205 4.008 50 10 IICARM Cc1cccc(COc2ccc(/C=C3\C(=O)[N-]C(=O)N(c4ccc(F)cc4)C3=O)cc2)c1 ZINC000009260035 132311371 /nfs/dbraw/zinc/31/13/71/132311371.db2.gz XKSYKLLLQQONBR-HYARGMPZSA-N -1 0 430.435 4.380 50 10 IICARM CCOc1cc(/C=C2/C(=O)N(c3cccc(C(F)(F)F)c3)N=C2C)ccc1OCC(=O)[O-] ZINC000015930693 520622988 /nfs/dbraw/zinc/62/29/88/520622988.db2.gz IKYIWWLGOSAVDS-RQZCQDPDSA-N -1 0 448.397 4.374 50 10 IICARM Cc1c(Cl)cccc1N1C(=O)/C(=C/c2cccn2-c2ccccc2F)C(=O)[N-]C1=S ZINC000001129030 525758841 /nfs/dbraw/zinc/75/88/41/525758841.db2.gz JKAJJFDGWDGPGN-NTCAYCPXSA-N -1 0 439.899 4.410 50 10 IICARM Cc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)c(C)n1C1CC1 ZINC000022310695 526089071 /nfs/dbraw/zinc/08/90/71/526089071.db2.gz JXBVCJCQLHWCLT-YVLHZVERSA-N -1 0 444.354 4.034 50 10 IICARM O=C(Oc1cccc(/C=C2/C(=O)[N-]N(c3ccc(F)c(Cl)c3)C2=O)c1)c1cccs1 ZINC000000666903 555529003 /nfs/dbraw/zinc/52/90/03/555529003.db2.gz JNUIQGKVFFMDLX-GDNBJRDFSA-N -1 0 442.855 4.221 50 10 IICARM COc1cc(C=C2SC(Nc3cccc(Cl)c3C)=NC2=O)ccc1OCC(=O)[O-] ZINC000006767287 556103641 /nfs/dbraw/zinc/10/36/41/556103641.db2.gz STEJWUGRXOVRRT-MFOYZWKCSA-N -1 0 432.885 4.203 50 10 IICARM CCC(=O)Oc1ccc(/C=C2\C(=O)N(c3ccc(Cl)c(C(=O)[O-])c3)N=C2C)cc1OC ZINC000015658732 556541311 /nfs/dbraw/zinc/54/13/11/556541311.db2.gz DUDXCIOGDHKNNR-DHDCSXOGSA-N -1 0 442.855 4.168 50 10 IICARM Oc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2ccncc2)c(O)c1 ZINC000102829015 557393960 /nfs/dbraw/zinc/39/39/60/557393960.db2.gz DNRVDJJKJFVXHV-RXVVDRJESA-N -1 0 438.281 4.498 50 10 IICARM COc1ccccc1N1C(=O)C(=Cc2cccn2-c2cccc([N+](=O)[O-])c2)C(=O)[N-]C1=S ZINC000016225285 557471159 /nfs/dbraw/zinc/47/11/59/557471159.db2.gz QDKREDKDAAOGCE-GHRIWEEISA-N -1 0 448.460 4.066 50 10 IICARM CC(C)n1[nH]c(=O)c2c1nc1c3ccc(O)c([O-])c3oc1c2-c1coc2ccccc2c1=O ZINC000085879065 568839015 /nfs/dbraw/zinc/83/90/15/568839015.db2.gz MFGQMPCAUOMBBU-UHFFFAOYSA-N -1 0 443.415 4.390 50 10 biogenic IICARM O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)/C1=C\c1cccc(C(F)(F)F)c1 ZINC000016398746 568887882 /nfs/dbraw/zinc/88/78/82/568887882.db2.gz QOZPUQBCKRSMMQ-ZROIWOOFSA-N -1 0 439.187 4.134 50 10 IICARM Cc1ccccc1N1OC2=C([O-])N(c3ccc(F)cc3)C(=O)[C@@H]2[C@H]1c1ccc(N(C)C)cc1 ZINC000238923574 568910290 /nfs/dbraw/zinc/91/02/90/568910290.db2.gz OWNXZFIABYXDMT-SMIHKQSGSA-N -1 0 445.494 4.251 50 10 IICARM O=S(=O)([N-]c1nc(-c2ccc(I)cc2)cs1)c1ccccc1 ZINC000170598674 569142425 /nfs/dbraw/zinc/14/24/25/569142425.db2.gz PXEZMBGPZRWGNF-UHFFFAOYSA-N -1 0 442.303 4.216 50 10 IICARM Cc1ccc(Cn2cc(/C=C3/C(=O)[N-]C(=O)N(Cc4ccco4)C3=O)c3ccccc32)cc1 ZINC000002231235 569210563 /nfs/dbraw/zinc/21/05/63/569210563.db2.gz RNWXCIQTMCGKKR-XKZIYDEJSA-N -1 0 439.471 4.253 50 10 IICARM CCN1C(=O)[N-]C(=O)C(=Cc2cn(CCOc3ccccc3OC)c3ccccc23)C1=O ZINC000027549062 569271827 /nfs/dbraw/zinc/27/18/27/569271827.db2.gz KDBKZTYNTTWZHJ-NBVRZTHBSA-N -1 0 433.464 4.051 50 10 IICARM COC(=O)C[C@H](c1ccsc1)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096222334 569387252 /nfs/dbraw/zinc/38/72/52/569387252.db2.gz UTWPTPMKMRQBNF-CQSZACIVSA-N -1 0 438.457 4.333 50 10 biogenic IICARM O=C([O-])CN1C(=O)/C(=C/c2cn(Cc3ccccc3F)c3ccccc23)SC1=S ZINC000002990944 569435071 /nfs/dbraw/zinc/43/50/71/569435071.db2.gz QQLNOBPXLXWNPV-NVMNQCDNSA-N -1 0 426.494 4.115 50 10 IICARM O=C1[N-]C(=O)N(C2CCCCC2)C(=O)/C1=C\c1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1 ZINC000008721534 569471754 /nfs/dbraw/zinc/47/17/54/569471754.db2.gz UZBKFXNAPWWUJW-WJDWOHSUSA-N -1 0 443.843 4.303 50 10 IICARM CSCC[C@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(-c3ccccc3F)o2)SC1=S ZINC000008818963 569477014 /nfs/dbraw/zinc/47/70/14/569477014.db2.gz LQGYHWGWEKPFSS-DWKHYPNZSA-N -1 0 437.539 4.493 50 10 IICARM Cc1cc(C)c(N2C(=O)[N-]C(=O)C(=CNN3CCCC[C@@H]3c3cccnc3)C2=O)c(C)c1 ZINC000008971942 569492728 /nfs/dbraw/zinc/49/27/28/569492728.db2.gz PYXQLMXUCZHQES-IAERKFLBSA-N -1 0 433.512 4.046 50 10 IICARM CSCC[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(-c3ccc(F)cc3)o2)SC1=S ZINC000040567401 569509387 /nfs/dbraw/zinc/50/93/87/569509387.db2.gz BKNASTUNAFRRDY-FBKCMUNRSA-N -1 0 437.539 4.493 50 10 IICARM Cc1cc(/C=C2/C(=O)[N-]C(=S)N(c3cccc(C)c3)C2=O)c(C)n1-c1ccc(F)cc1 ZINC000009424367 569533084 /nfs/dbraw/zinc/53/30/84/569533084.db2.gz MHPNWXCWIYCGBB-BKUYFWCQSA-N -1 0 433.508 4.373 50 10 IICARM O=S(=O)([N-]c1ccc2c(c1)OCO2)c1c(Cl)cc(Br)cc1Cl ZINC000009632742 569554059 /nfs/dbraw/zinc/55/40/59/569554059.db2.gz UUFBXMSDTLWNRU-UHFFFAOYSA-N -1 0 425.087 4.285 50 10 IICARM Cc1ccc(C)c(N2C(=O)C(=Cc3ccc(O)c(Br)c3)C(=O)[N-]C2=S)c1 ZINC000001407663 132245036 /nfs/dbraw/zinc/24/50/36/132245036.db2.gz HJISYJCFRAFSOX-MDWZMJQESA-N -1 0 431.311 4.443 50 10 IICARM O=C1[N-]C(=O)N(c2cccc(F)c2)C(=O)/C1=C/c1cn(Cc2ccccc2)c2ccccc12 ZINC000002864111 132257876 /nfs/dbraw/zinc/25/78/76/132257876.db2.gz BWCQTMLPZQOPFK-LPYMAVHISA-N -1 0 439.446 4.495 50 10 IICARM Cc1c(/C=C2/C(=O)[N-]C(=O)N(c3cccc(Cl)c3Cl)C2=O)c2ccccc2n1C ZINC000009311447 132313492 /nfs/dbraw/zinc/31/34/92/132313492.db2.gz NYLJWPNINXLXOG-UVTDQMKNSA-N -1 0 428.275 4.460 50 10 IICARM CC[C@@H](C)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(O)c(Br)c3)C2=O)cc1 ZINC000009427541 132316835 /nfs/dbraw/zinc/31/68/35/132316835.db2.gz QHTIXXPZKASWSP-YUSFRKCESA-N -1 0 443.297 4.335 50 10 IICARM Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CC(=O)[O-])C2=O)cc1 ZINC000001452547 555699960 /nfs/dbraw/zinc/69/99/60/555699960.db2.gz YHIIYOQGBHJAFL-WQRHYEAKSA-N -1 0 435.530 4.134 50 10 IICARM COc1cc(/C=C2/SC(=S)N(c3cccc(Cl)c3)C2=O)ccc1OCC(=O)[O-] ZINC000002999488 555877283 /nfs/dbraw/zinc/87/72/83/555877283.db2.gz BELYFASQOBLJNC-LZYBPNLTSA-N -1 0 435.910 4.218 50 10 IICARM CCOc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)ccc1OCCc1ccccc1 ZINC000016266090 556595630 /nfs/dbraw/zinc/59/56/30/556595630.db2.gz ISBOEWNGAKERGD-XLNRJJMWSA-N -1 0 428.488 4.168 50 10 IICARM O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000017147480 556669919 /nfs/dbraw/zinc/66/99/19/556669919.db2.gz UJWBISMYNHUKSX-BOPFTXTBSA-N -1 0 437.795 4.379 50 10 IICARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccn3CCCOc3ccccc3)C2=O)cc1 ZINC000017196223 556672627 /nfs/dbraw/zinc/67/26/27/556672627.db2.gz DKLMNHSRMHENHB-NKFKGCMQSA-N -1 0 443.503 4.390 50 10 IICARM O=C1[N-]C(=O)N(Cc2ccco2)C(=O)/C1=C\c1cccn1Cc1ccc(Cl)c(Cl)c1 ZINC000013661865 556708261 /nfs/dbraw/zinc/70/82/61/556708261.db2.gz MBBOVJSMSZSEMQ-YBEGLDIGSA-N -1 0 444.274 4.098 50 10 IICARM COC(=O)c1ccc(N2N=C(C)/C(=C/c3ccc(-c4cccc(C(=O)[O-])c4)o3)C2=O)cc1 ZINC000027534275 557264364 /nfs/dbraw/zinc/26/43/64/557264364.db2.gz APGHUSHARVDNKF-MOSHPQCFSA-N -1 0 430.416 4.238 50 10 IICARM CC(C)CCN(C)c1ccc(/C=C2\C(=O)[N-]N(c3ccc(Br)cc3)C2=O)cc1 ZINC000033397270 557326128 /nfs/dbraw/zinc/32/61/28/557326128.db2.gz SWTCYYAFSFPXLQ-XSFVSMFZSA-N -1 0 442.357 4.393 50 10 IICARM CCCOc1cc(N(CC)CC)ccc1/C=C1/C(=O)[N-]N(c2ccc(Cl)cc2)C1=O ZINC000033726571 557353853 /nfs/dbraw/zinc/35/38/53/557353853.db2.gz PNWVLGMADZQHID-ZHZULCJRSA-N -1 0 427.932 4.436 50 10 IICARM O=C1[N-]C(=O)N(c2ccc(OCc3ccccc3Cl)cc2)C(=O)/C1=C\c1cccc(O)c1 ZINC000016156371 557471680 /nfs/dbraw/zinc/47/16/80/557471680.db2.gz KQOZIOVKQTYMCX-MOSHPQCFSA-N -1 0 448.862 4.291 50 10 IICARM Cc1cc(C)c(S(=O)(=O)Nc2cc(SCC(=O)[O-])c(O)c3ccccc23)c(C)c1 ZINC000006133496 562946222 /nfs/dbraw/zinc/94/62/22/562946222.db2.gz ABWNMWCRHJJOHC-UHFFFAOYSA-N -1 0 431.535 4.448 50 10 IICARM Cc1cc(C)c(S(=O)(=O)Nc2cc(SCC(=O)[O-])c(O)c3ccccc23)cc1C ZINC000008683953 562962098 /nfs/dbraw/zinc/96/20/98/562962098.db2.gz NONUKFOJUHFZAO-UHFFFAOYSA-N -1 0 431.535 4.448 50 10 IICARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccn3CCOc3ccc(C)cc3)C2=O)cc1 ZINC000008830150 562964787 /nfs/dbraw/zinc/96/47/87/562964787.db2.gz AGMFPKZQNRUFSU-QJOMJCCJSA-N -1 0 443.503 4.104 50 10 IICARM O=C1[N-]N(c2ccc(F)cc2)C(=O)/C1=C\c1ccc(-c2ccc(Br)cc2)o1 ZINC000001216507 568740253 /nfs/dbraw/zinc/74/02/53/568740253.db2.gz FYOGRPTVFSIXAA-BOPFTXTBSA-N -1 0 427.229 4.310 50 10 IICARM O=C([O-])c1ccc(NC(=O)CCCN2C(=O)/C(=C/c3ccccc3)SC2=S)cc1 ZINC000001298824 568778633 /nfs/dbraw/zinc/77/86/33/568778633.db2.gz PZEAOHTUVQYNJE-LGMDPLHJSA-N -1 0 426.519 4.005 50 10 IICARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4ccc(C(C)=O)cc4)o3)C2=O)cc1 ZINC000006574129 568931815 /nfs/dbraw/zinc/93/18/15/568931815.db2.gz NBVKTFBANKFACH-STZFKDTASA-N -1 0 428.444 4.378 50 10 IICARM CCCCC(CCCC)NC=C1C(=O)[N-]C(=O)N(c2ccc(Br)cc2)C1=O ZINC000019943090 569332192 /nfs/dbraw/zinc/33/21/92/569332192.db2.gz SKCALVCPKXMROU-LGMDPLHJSA-N -1 0 436.350 4.254 50 10 IICARM CCN1CCN(Cc2c([O-])ccc3c(=O)c(-c4ccc(Br)cc4)coc32)CC1 ZINC000020358674 569361797 /nfs/dbraw/zinc/36/17/97/569361797.db2.gz DINMFTIPFRHFDO-UHFFFAOYSA-N -1 0 443.341 4.066 50 10 IICARM CCCCN1C(=O)[N-]C(=O)/C(=C\c2ccc3c(c2)CCN3Cc2ccccc2Cl)C1=O ZINC000009471653 569539001 /nfs/dbraw/zinc/53/90/01/569539001.db2.gz XWKMFOXWIQEBNY-XMHGGMMESA-N -1 0 437.927 4.165 50 10 IICARM COc1ccc(/C=C2/C(=O)[N-]C(=S)N(c3cccc(Cl)c3Cl)C2=O)cc1Cl ZINC000001220426 132240080 /nfs/dbraw/zinc/24/00/80/132240080.db2.gz JPNBPPSIIRVDRV-YFHOEESVSA-N -1 0 441.723 4.487 50 10 IICARM COc1ccccc1N1C(=O)[N-]C(=O)C(=Cc2cc(C)n(-c3ccc(F)cc3)c2C)C1=O ZINC000002195793 132248481 /nfs/dbraw/zinc/24/84/81/132248481.db2.gz YWPPFFYWZFCOID-UYRXBGFRSA-N -1 0 433.439 4.113 50 10 IICARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4ccc(C(=O)OC)cc4)o3)C2=O)cc1 ZINC000002409223 132253992 /nfs/dbraw/zinc/25/39/92/132253992.db2.gz CRGDQYFPEVEGJK-XSFVSMFZSA-N -1 0 444.443 4.166 50 10 IICARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccc(OCc4ccccc4F)c3)C2=O)cc1 ZINC000006645274 132278247 /nfs/dbraw/zinc/27/82/47/132278247.db2.gz IPHNRQGIGSLTBJ-STZFKDTASA-N -1 0 446.434 4.080 50 10 IICARM CCOc1ccc(N2C(=O)/C(=C\c3cc(C)n(C4CCCC4)c3C)C(=O)[N-]C2=S)cc1 ZINC000009113099 132303179 /nfs/dbraw/zinc/30/31/79/132303179.db2.gz LWRSDBFNHULMRR-STZFKDTASA-N -1 0 437.565 4.450 50 10 IICARM Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(C)c3C)C2=O)c(C)n1-c1ccc(O)cc1 ZINC000009264470 132311717 /nfs/dbraw/zinc/31/17/17/132311717.db2.gz JWBPFLYCFDWMPG-FYJGNVAPSA-N -1 0 445.544 4.248 50 10 IICARM Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C)cc3C)C2=O)c(C)n1-c1ccc(O)cc1 ZINC000009264456 132311733 /nfs/dbraw/zinc/31/17/33/132311733.db2.gz BJFFEUDGQTXOBE-FYJGNVAPSA-N -1 0 445.544 4.248 50 10 IICARM O=C([O-])C/C(=C\c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)c1nc2ccccc2s1 ZINC000009717096 132327382 /nfs/dbraw/zinc/32/73/82/132327382.db2.gz WOSFOHYGCRWXMT-RVDMUPIBSA-N -1 0 425.466 4.056 50 10 IICARM CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc(Cl)c1O ZINC000001161603 535659208 /nfs/dbraw/zinc/65/92/08/535659208.db2.gz OSMARGMDUNHWEA-MLPAPPSSSA-N -1 0 435.263 4.073 50 10 IICARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(C)n(-c4ccc(OC)cc4)c3C)C2=O)cc1 ZINC000009076542 536184001 /nfs/dbraw/zinc/18/40/01/536184001.db2.gz SRIADOJFJFHCPC-HAHDFKILSA-N -1 0 443.503 4.332 50 10 IICARM CCOc1ccc(-n2c(C)cc(/C=C3\C(=O)[N-]C(=O)N(C4CCCCC4)C3=O)c2C)cc1 ZINC000002065553 555733328 /nfs/dbraw/zinc/73/33/28/555733328.db2.gz OUZRCHDDDLSHHV-PXLXIMEGSA-N -1 0 435.524 4.287 50 10 IICARM Cc1cc(C)c(N2C(=O)c3ccc(C(=O)Nc4ccc(O)cc4C(=O)[O-])cc3C2=O)c(C)c1 ZINC000009439130 556292142 /nfs/dbraw/zinc/29/21/42/556292142.db2.gz LUSFHWLMDSKSFX-UHFFFAOYSA-N -1 0 444.443 4.069 50 10 IICARM Cc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccccc3C(=O)[O-])C2=O)cc1 ZINC000013799898 556310057 /nfs/dbraw/zinc/31/00/57/556310057.db2.gz XFRKEEAWXJEAFP-AQTBWJFISA-N -1 0 440.546 4.313 50 10 IICARM CCCCOc1ccc(Br)cc1/C=C1/SC(=S)N(CCC(=O)[O-])C1=O ZINC000013880021 556325378 /nfs/dbraw/zinc/32/53/78/556325378.db2.gz FCZLKGMTVPNUSR-GXDHUFHOSA-N -1 0 444.372 4.304 50 10 IICARM O=C1[N-]C(=S)N(c2ccccc2)C(=O)/C1=C\c1ccccc1OCc1cccc(F)c1 ZINC000408878542 556622559 /nfs/dbraw/zinc/62/25/59/556622559.db2.gz AIYGQNUKOVXCDE-ZHZULCJRSA-N -1 0 432.476 4.236 50 10 IICARM Cc1cccc(Oc2c(=O)c3ccc([O-])c(CN4CCOCC4)c3oc2C(F)(F)F)c1 ZINC000019791777 556915185 /nfs/dbraw/zinc/91/51/85/556915185.db2.gz UTWDWKUYOWZVPZ-UHFFFAOYSA-N -1 0 435.398 4.450 50 10 IICARM CC[C@@H](C)Oc1ccc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)cc1Cl ZINC000019877605 556936137 /nfs/dbraw/zinc/93/61/37/556936137.db2.gz JPEMFESXJMJHJY-YUSFRKCESA-N -1 0 432.904 4.488 50 10 IICARM O=C1[N-]N(c2ccccc2)C(=O)/C1=C\c1cc([N+](=O)[O-])ccc1OCc1ccc(Cl)cc1 ZINC000023402432 557090538 /nfs/dbraw/zinc/09/05/38/557090538.db2.gz BZDXTLOCRULRDI-MOSHPQCFSA-N -1 0 449.850 4.289 50 10 IICARM O=C([O-])CCNC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1cccc(Br)c1)N2 ZINC000217683112 557172990 /nfs/dbraw/zinc/17/29/90/557172990.db2.gz ITDQRMWGFUPFSL-LLGFUMIMSA-N -1 0 441.325 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O=C1[N-]C(=O)N(c2cccc(Cl)c2Cl)C(=O)/C1=C/c1cc(Br)cs1 ZINC000001101070 527048179 /nfs/dbraw/zinc/04/81/79/527048179.db2.gz QGKBRZMEMYDXKK-WEVVVXLNSA-N -1 0 446.109 4.484 50 10 IICARM O=C([O-])c1ccc(NC(=O)CCCN2C(=O)/C(=C\c3cccs3)SC2=S)cc1 ZINC000001798931 555716624 /nfs/dbraw/zinc/71/66/24/555716624.db2.gz IJMKESOCHONJBW-RVDMUPIBSA-N -1 0 432.548 4.066 50 10 IICARM Cc1ccc(-c2ccc(/C=C3\SC(=S)N(CCCC(=O)[O-])C3=O)o2)c([N+](=O)[O-])c1 ZINC000002700853 556122437 /nfs/dbraw/zinc/12/24/37/556122437.db2.gz ILYQNFNUADOPGS-YBEGLDIGSA-N -1 0 432.479 4.229 50 10 IICARM C[C@@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(-c3ccc(Br)cc3)o2)SC1=S ZINC000008819285 556218932 /nfs/dbraw/zinc/21/89/32/556218932.db2.gz VNJRMAWKUKKZSC-PFMRQGHBSA-N -1 0 438.324 4.383 50 10 IICARM CC1=NN(c2cccc(C(=O)[O-])c2)C(=O)/C1=C\c1ccc(-c2ccc3c(c2)COC3=O)o1 ZINC000013799427 556310226 /nfs/dbraw/zinc/31/02/26/556310226.db2.gz TVHZJPKUSFDCDC-JAIQZWGSSA-N -1 0 428.400 4.121 50 10 IICARM COc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)ccc1OCCCOc1ccccc1 ZINC000013940523 556337980 /nfs/dbraw/zinc/33/79/80/556337980.db2.gz LQNOQCHSZAYZGG-XLNRJJMWSA-N -1 0 444.487 4.005 50 10 IICARM COC(=O)c1c(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)[O-])sc2c1CC[C@H](c1ccccc1)C2 ZINC000013961615 556349222 /nfs/dbraw/zinc/34/92/22/556349222.db2.gz FQCQJMWJRHSLFF-BBWFWOEESA-N -1 0 439.533 4.413 50 10 IICARM COc1cc(/C=C2/C(=O)[N-]N(c3cccc(Cl)c3)C2=O)ccc1OCc1ccccc1 ZINC000013577240 556526788 /nfs/dbraw/zinc/52/67/88/556526788.db2.gz FUVXINPWYXHASM-NDENLUEZSA-N -1 0 434.879 4.389 50 10 IICARM N=C1S/C(=C\c2ccc(-c3cccc(C(=O)[O-])c3)o2)C(=O)N1c1ccc2c(c1)OCO2 ZINC000015723324 556545735 /nfs/dbraw/zinc/54/57/35/556545735.db2.gz ARXKWYLPICNGDP-ZSJQBNEXSA-N -1 0 434.429 4.429 50 10 IICARM COC(=O)c1ccccc1-c1ccc(/C=C2/C(=O)[N-]C(=O)N(c3cccc(C)c3C)C2=O)o1 ZINC000015768596 556549662 /nfs/dbraw/zinc/54/96/62/556549662.db2.gz UYMVUDKUMIESQC-UYRXBGFRSA-N -1 0 444.443 4.016 50 10 IICARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(Sc4ccc(C)cc4)o3)C2=O)cc1 ZINC000001200590 568737066 /nfs/dbraw/zinc/73/70/66/568737066.db2.gz IWEGADIICZFASP-UYRXBGFRSA-N -1 0 434.473 4.414 50 10 IICARM Cc1cc([N-]S(=O)(=O)c2ccc(Nc3nc(-c4ccc(O)c(O)c4)cs3)cc2)no1 ZINC000006088853 568823036 /nfs/dbraw/zinc/82/30/36/568823036.db2.gz WIRHQHSMJLCUOL-UHFFFAOYSA-N -1 0 444.494 4.062 50 10 IICARM CC1=NN(c2cccc(C(=O)[O-])c2)C(=O)/C1=C/c1ccc(-c2ccc3c(c2)C(=O)OC3)o1 ZINC000208873882 569190039 /nfs/dbraw/zinc/19/00/39/569190039.db2.gz BUNBCDJWRDZBPF-YBFXNURJSA-N -1 0 428.400 4.121 50 10 IICARM O=C1[N-]C(=O)N(Cc2ccco2)C(=O)C1=Cc1cccn1CCOc1ccc(Cl)cc1 ZINC000002210290 569200293 /nfs/dbraw/zinc/20/02/93/569200293.db2.gz DFFQMJNCLRAKKZ-CPNJWEJPSA-N -1 0 439.855 4.316 50 10 IICARM COc1ccc(CN2C(=O)[N-]C(=O)C(=Cc3cc(C)n(-c4ccc(F)cc4)c3C)C2=O)cc1 ZINC000002366681 569288481 /nfs/dbraw/zinc/28/84/81/569288481.db2.gz JAWRNPSQALEAEU-XKZIYDEJSA-N -1 0 447.466 4.108 50 10 IICARM O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)C1=Cc1coc2ccccc2c1=O ZINC000020332203 569360901 /nfs/dbraw/zinc/36/09/01/569360901.db2.gz WPVBMFIOCJPZSR-DHDCSXOGSA-N -1 0 439.221 4.062 50 10 IICARM COC(=O)C[C@@H]1c2cccnc2Oc2c(O)c(=O)c3c([O-])cc(-c4ccccc4)oc-3c21 ZINC000096221061 569386710 /nfs/dbraw/zinc/38/67/10/569386710.db2.gz YRYFETJUZSNNOB-CQSZACIVSA-N -1 0 431.400 4.067 50 10 biogenic IICARM COC(=O)C[C@H](c1cccs1)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096222693 569387122 /nfs/dbraw/zinc/38/71/22/569387122.db2.gz QOUHRZBJCYOHRS-CYBMUJFWSA-N -1 0 438.457 4.333 50 10 biogenic IICARM COC(=O)C[C@H](c1ccc(C)o1)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096222740 569387241 /nfs/dbraw/zinc/38/72/41/569387241.db2.gz YDODPLRRKQIYJX-CQSZACIVSA-N -1 0 436.416 4.173 50 10 biogenic IICARM CCCCC1(C)OC(=O)C(=Cc2cc(Br)cc(Br)c2[O-])C(=O)O1 ZINC000003771138 569456457 /nfs/dbraw/zinc/45/64/57/569456457.db2.gz GLSHAYWYCOTCIJ-UHFFFAOYSA-N -1 0 448.107 4.307 50 10 IICARM CCc1ccc(S(=O)(=O)Nc2cc(S[C@@H](C)C(=O)[O-])c(O)c3ccccc23)cc1 ZINC000008834635 569477947 /nfs/dbraw/zinc/47/79/47/569477947.db2.gz SSNVKVNCGLUBFR-ZDUSSCGKSA-N -1 0 431.535 4.474 50 10 IICARM Cc1cc(C=C2C(=O)[N-]C(=S)N(c3ccc(Br)cc3C)C2=O)c(C)n1C ZINC000001186039 132238849 /nfs/dbraw/zinc/23/88/49/132238849.db2.gz PAJZODMWYJWMJZ-OQLLNIDSSA-N -1 0 432.343 4.384 50 10 IICARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccc(OCc4ccccc4F)c3)C2=O)cc1 ZINC000001202336 132239361 /nfs/dbraw/zinc/23/93/61/132239361.db2.gz IPHNRQGIGSLTBJ-KGENOOAVSA-N -1 0 446.434 4.080 50 10 IICARM O=C1[N-]C(=O)N(c2ccccc2F)C(=O)C1=Cc1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1 ZINC000001825055 132247204 /nfs/dbraw/zinc/24/72/04/132247204.db2.gz FLKDPUOGWPHJAL-LFIBNONCSA-N -1 0 448.366 4.428 50 10 IICARM Cc1[nH]c2ccc(C)cc2c1/C=C1/C(=O)[N-]C(=O)N(c2ccc(Br)cc2)C1=O ZINC000013810028 132354703 /nfs/dbraw/zinc/35/47/03/132354703.db2.gz KTWNWMJSVCPBNP-YVLHZVERSA-N -1 0 438.281 4.214 50 10 IICARM COc1ccc(N2C(=O)/C(=C/c3ccc(-c4cccc(Cl)c4)o3)C(=O)[N-]C2=S)cc1 ZINC000013550225 536656716 /nfs/dbraw/zinc/65/67/16/536656716.db2.gz XVKABSWSIUSPOY-LDADJPATSA-N -1 0 438.892 4.440 50 10 IICARM COc1ccc(N2C(=O)/C(=C\c3cc(C)n(-c4ccc(C)cc4)c3C)C(=O)[N-]C2=S)cc1 ZINC000009471637 536658256 /nfs/dbraw/zinc/65/82/56/536658256.db2.gz AQRHOGCGAPAWFD-HMAPJEAMSA-N -1 0 445.544 4.242 50 10 IICARM [O-]c1c(O)c(Br)c(Br)c(Br)c1Br ZINC000000638437 555517489 /nfs/dbraw/zinc/51/74/89/555517489.db2.gz OAUWOBSDSJNJQP-UHFFFAOYSA-N -1 0 425.696 4.148 50 10 IICARM COc1cccc(C=C2SC(Nc3ccc(C)c(Cl)c3)=NC2=O)c1OCC(=O)[O-] ZINC000004018921 555953092 /nfs/dbraw/zinc/95/30/92/555953092.db2.gz RUNATZXXFPYQME-PXNMLYILSA-N -1 0 432.885 4.203 50 10 IICARM CCOc1cc([N+](=O)[O-])cc(/C=C2\SC(=S)N(CCc3ccccc3)C2=O)c1[O-] ZINC000015010711 556483073 /nfs/dbraw/zinc/48/30/73/556483073.db2.gz DGRJKAWNZDOSQR-BOPFTXTBSA-N -1 0 430.507 4.143 50 10 IICARM O=C1[N-]C(=O)N(Cc2ccco2)C(=O)/C1=C/c1cn(Cc2ccccc2F)c2ccccc12 ZINC000013536918 556513230 /nfs/dbraw/zinc/51/32/30/556513230.db2.gz RBVPEZNRRTYZOL-UDWIEESQSA-N -1 0 443.434 4.084 50 10 IICARM CC1=NN(c2ccc(C(=O)[O-])cc2)C(=O)/C1=C\c1cccc(OC(=O)c2cccs2)c1 ZINC000016156203 556585791 /nfs/dbraw/zinc/58/57/91/556585791.db2.gz ZHQHKCJWMGYQIQ-UYRXBGFRSA-N -1 0 432.457 4.472 50 10 IICARM O=C([O-])c1cccc(COc2ccc(C=C3C(=O)OC(c4ccccc4)OC3=O)cc2)c1 ZINC000017145798 556669970 /nfs/dbraw/zinc/66/99/70/556669970.db2.gz DVGGUAWOXMXGAY-UHFFFAOYSA-N -1 0 430.412 4.146 50 10 IICARM Cc1ccc(Oc2c(=O)c3ccc([O-])c(CN4CCOCC4)c3oc2C(F)(F)F)cc1 ZINC000019691351 556846958 /nfs/dbraw/zinc/84/69/58/556846958.db2.gz FSRIYRBCFBXHBH-UHFFFAOYSA-N -1 0 435.398 4.450 50 10 IICARM Cc1cccc(Oc2c(=O)c3ccc([O-])c(CN4CCN(C)CC4)c3oc2C(F)(F)F)c1 ZINC000019791779 556915148 /nfs/dbraw/zinc/91/51/48/556915148.db2.gz UBFDWXKFLGTZMZ-UHFFFAOYSA-N -1 0 448.441 4.366 50 10 IICARM CN(C)c1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4)C([O-])=C3ON2c2ccc(Cl)cc2)cc1 ZINC000169703168 557210582 /nfs/dbraw/zinc/21/05/82/557210582.db2.gz UPKRAJVVJLFKFB-DNVJHFABSA-N -1 0 447.922 4.457 50 10 IICARM CCOC(=O)c1cc(-c2ccc(/C=C3\C(=O)[N-]N(c4ccccc4)C3=O)o2)ccc1Cl ZINC000000830577 557290632 /nfs/dbraw/zinc/29/06/32/557290632.db2.gz NLGNIMHYCSWSIB-QGOAFFKASA-N -1 0 436.851 4.238 50 10 IICARM O=C1[N-]N(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc(OCc2ccccc2)cc1 ZINC000013576560 557348702 /nfs/dbraw/zinc/34/87/02/557348702.db2.gz RQWNRRHPIXDKRB-STZFKDTASA-N -1 0 449.304 4.490 50 10 IICARM O=C([O-])c1ccc(NC(=O)CCN2C(=O)/C(=C/c3ccc(Cl)cc3)SC2=S)cc1 ZINC000001180301 562920753 /nfs/dbraw/zinc/92/07/53/562920753.db2.gz OOWPMRNPEHSELQ-WJDWOHSUSA-N -1 0 446.937 4.268 50 10 IICARM CN1CCc2c(sc3c2C(=O)N[C@@H](c2cc(Cl)cc(Br)c2[O-])N3)C1 ZINC000001307899 568779257 /nfs/dbraw/zinc/77/92/57/568779257.db2.gz STJKRVRIJJCINT-CQSZACIVSA-N -1 0 428.739 4.286 50 10 IICARM COc1ccc(/C=C2/SC(=O)N(CCC(=O)Nc3cccc(C(=O)[O-])c3)C2=S)cc1 ZINC000001800007 568908466 /nfs/dbraw/zinc/90/84/66/568908466.db2.gz CSDPVALUPNPXER-GZTJUZNOSA-N -1 0 442.518 4.259 50 10 IICARM Cc1ccccc1N1OC2=C([O-])N(c3ccc(F)cc3)C(=O)[C@H]2[C@H]1c1ccc(N(C)C)cc1 ZINC000238923575 568910256 /nfs/dbraw/zinc/91/02/56/568910256.db2.gz OWNXZFIABYXDMT-VXNXHJTFSA-N -1 0 445.494 4.251 50 10 IICARM CCOc1cc(/C=C2\C(=O)N(c3cccc(C(F)(F)F)c3)N=C2C)ccc1OCC(=O)[O-] ZINC000013914739 569157301 /nfs/dbraw/zinc/15/73/01/569157301.db2.gz IKYIWWLGOSAVDS-MFOYZWKCSA-N -1 0 448.397 4.374 50 10 IICARM Cc1c(C=C2C(=O)[N-]C(=O)NC2=O)c2ccccc2n1CCOc1ccc(C(C)(C)C)cc1 ZINC000008916930 569485865 /nfs/dbraw/zinc/48/58/65/569485865.db2.gz UQYFBUCJMGPEON-UHFFFAOYSA-N -1 0 445.519 4.076 50 10 IICARM CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(C)n(-c4ccc(C)cc4)c3C)C2=O)cc1 ZINC000009424192 569533082 /nfs/dbraw/zinc/53/30/82/569533082.db2.gz RLSQUEGSYIDKHH-HAHDFKILSA-N -1 0 443.503 4.468 50 10 IICARM COc1ccc(-c2ccc(/C=C3/SC(=S)N([C@H](CCSC)C(=O)[O-])C3=O)o2)cc1 ZINC000009884767 569572779 /nfs/dbraw/zinc/57/27/79/569572779.db2.gz FYNGJVBBJCJCFI-QAEAHILHSA-N -1 0 449.575 4.363 50 10 IICARM CC[C@H](C)n1cc(C=C2C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)c2ccccc21 ZINC000001273052 132241144 /nfs/dbraw/zinc/24/11/44/132241144.db2.gz MUWYVJYOMIBAQC-KPYNCUPYSA-N -1 0 431.448 4.212 50 10 IICARM O=C1[N-]C(=O)N(c2ccccc2)C(=O)C1=Cc1cccn1-c1ccc(Br)cc1 ZINC000008739848 132292420 /nfs/dbraw/zinc/29/24/20/132292420.db2.gz TXBRGDQAWKETAB-AQTBWJFISA-N -1 0 436.265 4.111 50 10 IICARM COC(=O)c1cccc(-c2ccc(/C=C3\C(=O)[N-]N(c4ccc(C)c(Cl)c4)C3=O)o2)c1 ZINC000033333412 522188132 /nfs/dbraw/zinc/18/81/32/522188132.db2.gz JQBXCDKXOMOIJS-LDADJPATSA-N -1 0 436.851 4.156 50 10 IICARM Cc1ccc(-c2ccc(/C=C3/SC(=S)N(CCCC(=O)[O-])C3=O)o2)cc1[N+](=O)[O-] ZINC000012414289 525742556 /nfs/dbraw/zinc/74/25/56/525742556.db2.gz IPFMLUHJMNDAHQ-MHWRWJLKSA-N -1 0 432.479 4.229 50 10 IICARM COc1ccc(N2C(=O)C(=Cc3cc(C)n(-c4ccc(O)cc4)c3C)C(=O)[N-]C2=S)cc1 ZINC000002361896 536657150 /nfs/dbraw/zinc/65/71/50/536657150.db2.gz KZOLAHDQMRJHQG-FYJGNVAPSA-N -1 0 447.516 4.480 50 10 IICARM O=C([O-])c1cccc(NC(=O)CCCN2C(=O)/C(=C/c3ccc(F)cc3)SC2=S)c1 ZINC000001184232 555673426 /nfs/dbraw/zinc/67/34/26/555673426.db2.gz GFFQDVIYYUBYKB-BOPFTXTBSA-N -1 0 444.509 4.144 50 10 IICARM COc1cc(C=C2SC(Nc3ccc(C)c(Cl)c3)=NC2=O)ccc1OCC(=O)[O-] ZINC000004018905 555953106 /nfs/dbraw/zinc/95/31/06/555953106.db2.gz NINWTAVUODJDPO-IUXPMGMMSA-N -1 0 432.885 4.203 50 10 IICARM O=C([O-])c1ccccc1NC(=O)CCCN1C(=O)/C(=C\c2cccs2)SC1=S ZINC000015746518 556548218 /nfs/dbraw/zinc/54/82/18/556548218.db2.gz BMPHXHKWICNJIR-RVDMUPIBSA-N -1 0 432.548 4.066 50 10 IICARM CCOC(=O)c1ccc(-c2ccc(/C=C3/C(=O)[N-]N(c4ccc(Cl)cc4)C3=O)o2)cc1 ZINC000000841382 557682359 /nfs/dbraw/zinc/68/23/59/557682359.db2.gz IIOQAGZRAJGCPI-UYRXBGFRSA-N -1 0 436.851 4.238 50 10 IICARM Cc1nc2c(C(=O)NCCc3ccccc3)c[n-]n2c(=O)c1Cc1ccc(F)cc1Cl ZINC000008592930 562952476 /nfs/dbraw/zinc/95/24/76/562952476.db2.gz XOVPUMJSZFUADE-UHFFFAOYSA-N -1 0 438.890 4.099 50 10 IICARM Cc1c(C=C2C(=O)[N-]C(=O)NC2=O)c2ccccc2n1Cc1ccc(Cl)cc1Cl ZINC000001409502 568897667 /nfs/dbraw/zinc/89/76/67/568897667.db2.gz WCWBUFTXDKYNMO-UHFFFAOYSA-N -1 0 428.275 4.054 50 10 IICARM COc1ccc(N2CCN(c3ccc(NC(=O)c4cccc(C)c4)c(C(=O)[O-])c3)CC2)cc1 ZINC000064589631 568935016 /nfs/dbraw/zinc/93/50/16/568935016.db2.gz WAEPZHVWILYXSP-UHFFFAOYSA-N -1 0 445.519 4.281 50 10 IICARM COc1ccc(Br)cc1S(=O)(=O)[N-]c1nc(-c2ccccc2)cs1 ZINC000027757070 569296942 /nfs/dbraw/zinc/29/69/42/569296942.db2.gz YAVJNESPPTUIKN-UHFFFAOYSA-N -1 0 425.329 4.382 50 10 IICARM COc1ccc([C@@H]2CC(=O)Oc3c(O)c([O-])c4c(=O)cc(-c5ccccc5)oc4c32)cc1 ZINC000096114094 569382701 /nfs/dbraw/zinc/38/27/01/569382701.db2.gz PDRHDYOOTFTDAG-INIZCTEOSA-N -1 0 430.412 4.321 50 10 biogenic IICARM CC(C)[C@H](C(=O)[O-])N1C(=O)/C(=C/C(Cl)=C\c2ccc([N+](=O)[O-])cc2)SC1=S ZINC000008700759 569470204 /nfs/dbraw/zinc/47/02/04/569470204.db2.gz PRYFAIRNMBRKEO-WRPDBDAZSA-N -1 0 426.903 4.028 50 10 IICARM Cc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)c(C)n1-c1ccc(F)cc1 ZINC000000654369 132228502 /nfs/dbraw/zinc/22/85/02/132228502.db2.gz VVQVKFMTCSQANO-PDGQHHTCSA-N -1 0 437.471 4.204 50 10 IICARM Cc1ccc(OCCCn2cccc2/C=C2/C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc1 ZINC000002261459 132250367 /nfs/dbraw/zinc/25/03/67/132250367.db2.gz GSMJWMUUFJFJTE-JWGURIENSA-N -1 0 447.466 4.071 50 10 IICARM O=C1[N-]C(=O)N(c2ccccc2)C(=O)/C1=C\c1cn(Cc2ccccc2F)c2ccccc12 ZINC000009075808 132302082 /nfs/dbraw/zinc/30/20/82/132302082.db2.gz MHJQONPUSBSNCY-STZFKDTASA-N -1 0 439.446 4.495 50 10 IICARM O=C1[N-]C(=O)N(c2ccccc2)C(=O)C1=Cc1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1 ZINC000017180037 527046743 /nfs/dbraw/zinc/04/67/43/527046743.db2.gz VIYHSDMFNMTDHD-WJDWOHSUSA-N -1 0 437.795 4.379 50 10 IICARM COC(=O)c1ccc(C=C2C(=O)[N-]C(=S)N(c3ccc(Cl)cc3Cl)C2=O)cc1 ZINC000002914747 536603957 /nfs/dbraw/zinc/60/39/57/536603957.db2.gz LWGMSUKRYGYQMJ-MDWZMJQESA-N -1 0 435.288 4.452 50 10 IICARM CCOc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)ccc1OCc1ccccc1C ZINC000000640796 555518413 /nfs/dbraw/zinc/51/84/13/555518413.db2.gz LCWSYRBJKCGSFK-PXLXIMEGSA-N -1 0 428.488 4.434 50 10 IICARM O=C1[N-]C(=O)N(Cc2ccccc2)C(=O)/C1=C/c1cn(Cc2ccccc2)c2ccccc12 ZINC000000713058 555547644 /nfs/dbraw/zinc/54/76/44/555547644.db2.gz PRWQWYNQGGELGS-HZHRSRAPSA-N -1 0 435.483 4.352 50 10 biogenic,in-vitro IICARM O=C1[N-]N(c2cc(Cl)cc(Cl)c2)C(=O)/C1=C\c1cccn1-c1cccc([N+](=O)[O-])c1 ZINC000001129510 555643738 /nfs/dbraw/zinc/64/37/38/555643738.db2.gz VVLKQUKOAQFNMK-WQRHYEAKSA-N -1 0 443.246 4.154 50 10 IICARM CCOc1cc(C=C2SC(Nc3ccccc3Cl)=NC2=O)ccc1OCC(=O)[O-] ZINC000009310332 556278871 /nfs/dbraw/zinc/27/88/71/556278871.db2.gz WUZZHBRNZLLECX-LICLKQGHSA-N -1 0 432.885 4.285 50 10 IICARM O=C1[N-]C(=S)N(c2cccc(Cl)c2)C(=O)/C1=C\c1cccn1-c1ccc(F)cc1 ZINC000015012637 556483768 /nfs/dbraw/zinc/48/37/68/556483768.db2.gz RNZDGABZLXWWHG-PDGQHHTCSA-N -1 0 425.872 4.101 50 10 IICARM CC(=O)n1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc4ccccc43)C2=O)c2ccccc21 ZINC000016663549 556575706 /nfs/dbraw/zinc/57/57/06/556575706.db2.gz QMBYSEIGPRXIGY-DEDYPNTBSA-N -1 0 439.496 4.286 50 10 IICARM O=C1[N-]C(=O)N(Cc2ccco2)C(=O)/C1=C\c1ccc(Sc2ccc(Cl)cc2)o1 ZINC000013660007 556708463 /nfs/dbraw/zinc/70/84/63/556708463.db2.gz BOAPJJHHVFBUAM-YBEGLDIGSA-N -1 0 428.853 4.339 50 10 IICARM O=C([O-])CCCN1C(=O)/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)s2)SC1=S ZINC000023042688 556985715 /nfs/dbraw/zinc/98/57/15/556985715.db2.gz DJZZEVTXQIENJY-XNTDXEJSSA-N -1 0 434.520 4.389 50 10 IICARM O=C([O-])[C@H](Cc1ccccc1)N1C(=O)/C(=C\c2ccc(Br)cc2)SC1=S ZINC000027533909 557264455 /nfs/dbraw/zinc/26/44/55/557264455.db2.gz NWNRPXAZPNUBGV-KFXIKWRMSA-N -1 0 448.363 4.346 50 10 IICARM Cn1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(C(F)(F)F)c3)C2=O)c2ccccc21 ZINC000016213764 557471182 /nfs/dbraw/zinc/47/11/82/557471182.db2.gz YUTMQZIVKUUKBP-CXUHLZMHSA-N -1 0 429.423 4.028 50 10 IICARM Cc1cccc(N2C(=O)[N-]C(=O)C(=Cc3c[nH]c4ccc(Br)cc34)C2=O)c1C ZINC000016349975 568877653 /nfs/dbraw/zinc/87/76/53/568877653.db2.gz HVFDYTKZCWXNTO-LZYBPNLTSA-N -1 0 438.281 4.214 50 10 IICARM COc1ccccc1-c1c(=O)c2ccc([O-])c(CN3CCCOC3)c2oc1C(F)(F)F ZINC000095092839 569356937 /nfs/dbraw/zinc/35/69/37/569356937.db2.gz IGISIVYRGNMSPU-UHFFFAOYSA-N -1 0 435.398 4.373 50 10 IICARM O=C1[N-]C(=O)N(Cc2ccccc2)C(=O)/C1=C\c1cn(Cc2ccccc2)c2ccccc12 ZINC000009111207 569502283 /nfs/dbraw/zinc/50/22/83/569502283.db2.gz PRWQWYNQGGELGS-HAHDFKILSA-N -1 0 435.483 4.352 50 10 IICARM COc1ccc2[nH]cc(/C=C3\SC(=S)N([C@@H](Cc4ccccc4)C(=O)[O-])C3=O)c2c1 ZINC000009485182 569539552 /nfs/dbraw/zinc/53/95/52/569539552.db2.gz UEEILFGJBHVNAT-LTUPMRBCSA-N -1 0 438.530 4.074 50 10 IICARM CCOc1cccc(N2C(=O)[N-]C(=O)C(=Cc3cccn3-c3ccc(Cl)cc3)C2=O)c1 ZINC000001178541 132238406 /nfs/dbraw/zinc/23/84/06/132238406.db2.gz LFOMLPLJXLKJGX-XSFVSMFZSA-N -1 0 435.867 4.196 50 10 IICARM Cc1ccc(C=C2C(=O)[N-]C(=O)N(c3cccc(Br)c3)C2=O)cc1[N+](=O)[O-] ZINC000001180244 132238624 /nfs/dbraw/zinc/23/86/24/132238624.db2.gz SYTFAZMXPSFHPQ-VGOFMYFVSA-N -1 0 430.214 4.172 50 10 IICARM COC(=O)c1ccccc1-c1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc(OC)cc3)C2=O)o1 ZINC000002263244 132250689 /nfs/dbraw/zinc/25/06/89/132250689.db2.gz VURTZWPXHSRRHG-CPNJWEJPSA-N -1 0 446.415 4.249 50 10 IICARM CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(Sc4ccccc4)o3)C2=O)cc1 ZINC000009348508 132314186 /nfs/dbraw/zinc/31/41/86/132314186.db2.gz SLXQOEUZLHZIAX-RGEXLXHISA-N -1 0 434.473 4.496 50 10 IICARM Cc1ccc([C@H]2c3ccccc3OC(c3cccs3)=C2C=C2C(=O)[N-]C(=O)NC2=O)cc1 ZINC000012436704 526048516 /nfs/dbraw/zinc/04/85/16/526048516.db2.gz IGHCIGZYCVCEAX-NRFANRHFSA-N -1 0 442.496 4.285 50 10 IICARM O=C([O-])c1ccccc1NC(=O)CCN1C(=O)/C(=C\c2ccc(Cl)cc2)SC1=S ZINC000022228614 526396978 /nfs/dbraw/zinc/39/69/78/526396978.db2.gz AQDMNHOXKAVQIH-LFIBNONCSA-N -1 0 446.937 4.268 50 10 IICARM CC(C)Oc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc1Br ZINC000001153777 534970847 /nfs/dbraw/zinc/97/08/47/534970847.db2.gz PGADWBXQAGHHTF-OQLLNIDSSA-N -1 0 447.260 4.042 50 10 IICARM CC(C)Oc1ccc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000001184319 534971645 /nfs/dbraw/zinc/97/16/45/534971645.db2.gz WCWFJGINEIMFHI-BOPFTXTBSA-N -1 0 445.338 4.068 50 10 IICARM CC[C@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(-c3ccc(C)cc3[N+](=O)[O-])o2)SC1=S ZINC000008763417 556211640 /nfs/dbraw/zinc/21/16/40/556211640.db2.gz BSNTVMXKBADNQE-BPKVKKHESA-N -1 0 432.479 4.228 50 10 IICARM Cc1cc(/C=C2\NC(=O)N(Cc3ccccc3F)C2=O)c(C)n1-c1cccc(C(=O)[O-])c1C ZINC000014009968 556354428 /nfs/dbraw/zinc/35/44/28/556354428.db2.gz YUQSQDXOHWLRES-MTJSOVHGSA-N -1 0 447.466 4.333 50 10 IICARM CCc1ccc(/C=C2/SC(=S)N(CCC(=O)Nc3ccccc3C(=O)[O-])C2=O)cc1 ZINC000015746343 556548133 /nfs/dbraw/zinc/54/81/33/556548133.db2.gz GTHQYKCVZCYVTI-QGOAFFKASA-N -1 0 440.546 4.177 50 10 IICARM Cc1cccc(COc2ccccc2/C=C2/C(=O)[N-]C(=O)N(c3ccccc3F)C2=O)c1 ZINC000015836124 556555573 /nfs/dbraw/zinc/55/55/73/556555573.db2.gz VEAXILWIRYAAOF-RGEXLXHISA-N -1 0 430.435 4.380 50 10 IICARM CCOc1cc(C=C2SC(Nc3ccc(F)cc3)=NC2=O)ccc1O[C@H](C)C(=O)[O-] ZINC000016917917 556649150 /nfs/dbraw/zinc/64/91/50/556649150.db2.gz YQPVNYZUIOCCLF-MBNTZHJCSA-N -1 0 430.457 4.159 50 10 IICARM COc1ccc2c(/C=C3/SC(=S)N([C@@H](Cc4ccccc4)C(=O)[O-])C3=O)c[nH]c2c1 ZINC000013655649 556707552 /nfs/dbraw/zinc/70/75/52/556707552.db2.gz BECPYPHDBTVBQG-JHBOHYQCSA-N -1 0 438.530 4.074 50 10 IICARM COc1cc(/C=C2\C(=O)N(c3ccccc3)N=C2C)ccc1OCc1ccc(C(=O)[O-])o1 ZINC000102548265 557348937 /nfs/dbraw/zinc/34/89/37/557348937.db2.gz TWEXPJSKXDQMNH-UNOMPAQXSA-N -1 0 432.432 4.372 50 10 IICARM O=S(=O)(Nc1cc(Br)c([O-])c(Br)c1)c1ccc(Cl)cc1 ZINC000000851476 557830861 /nfs/dbraw/zinc/83/08/61/557830861.db2.gz SIKVJHPMHRHRAD-UHFFFAOYSA-N -1 0 441.528 4.371 50 10 IICARM O=C([O-])c1cccc(NC(=O)CCCN2C(=O)/C(=C\c3ccccc3)SC2=S)c1 ZINC000000975283 562919894 /nfs/dbraw/zinc/91/98/94/562919894.db2.gz JTZGYFSJKDLGJM-SFQUDFHCSA-N -1 0 426.519 4.005 50 10 IICARM COc1ccc(-c2ccc(/C=C3\SC(=S)N([C@H](CCSC)C(=O)[O-])C3=O)o2)cc1 ZINC000013073874 569309114 /nfs/dbraw/zinc/30/91/14/569309114.db2.gz FYNGJVBBJCJCFI-QJISPJEISA-N -1 0 449.575 4.363 50 10 IICARM COc1ccc([C@H]2CC(=O)Oc3c(O)c([O-])c4c(=O)cc(-c5ccccc5)oc4c32)cc1O ZINC000096116152 569383594 /nfs/dbraw/zinc/38/35/94/569383594.db2.gz IPFIBQOGDMTRHP-CQSZACIVSA-N -1 0 446.411 4.026 50 10 biogenic IICARM Cc1ccc(-c2ccc(/C=C3\SC(=S)N(CCCC(=O)[O-])C3=O)o2)cc1[N+](=O)[O-] ZINC000009058622 569499269 /nfs/dbraw/zinc/49/92/69/569499269.db2.gz IPFMLUHJMNDAHQ-YBEGLDIGSA-N -1 0 432.479 4.229 50 10 IICARM O=S(=O)([N-]c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)c1ccc(Cl)s1 ZINC000009868103 569572291 /nfs/dbraw/zinc/57/22/91/569572291.db2.gz YZXMDWCKOFNIDN-UHFFFAOYSA-N -1 0 446.934 4.142 50 10 IICARM O=C1[N-]C(=O)N(c2ccccc2F)C(=O)/C1=C\c1ccc(Sc2nc3ccccc3[nH]2)o1 ZINC000009310166 132231496 /nfs/dbraw/zinc/23/14/96/132231496.db2.gz BVCGEJZBGDARKR-QBFSEMIESA-N -1 0 448.435 4.113 50 10 IICARM CCn1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)c2ccccc21 ZINC000001207505 132239674 /nfs/dbraw/zinc/23/96/74/132239674.db2.gz MGPKIZIOCYHJDC-GZTJUZNOSA-N -1 0 438.281 4.090 50 10 IICARM CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccn3-c3ccc(Cl)cc3)C2=O)cc1 ZINC000002981810 132259979 /nfs/dbraw/zinc/25/99/79/132259979.db2.gz BPDWAFWVAOWESE-XSFVSMFZSA-N -1 0 435.867 4.196 50 10 IICARM COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)c(Cl)c3)C2=O)ccc1OC(C)C ZINC000009259991 132311396 /nfs/dbraw/zinc/31/13/96/132311396.db2.gz SGGDCHOJRZGTAV-SXGWCWSVSA-N -1 0 428.872 4.111 50 10 IICARM COc1ccc(-c2ccc(C=C3C(=O)[N-]C(=O)N(c4ccccc4)C3=O)o2)c([N+](=O)[O-])c1 ZINC000014010779 132355819 /nfs/dbraw/zinc/35/58/19/132355819.db2.gz ZUGPTMVXWQXDAH-GZTJUZNOSA-N -1 0 433.376 4.370 50 10 IICARM CCOc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)ccc1OCc1ccccc1C ZINC000033332246 520621810 /nfs/dbraw/zinc/62/18/10/520621810.db2.gz LCWSYRBJKCGSFK-JCMHNJIXSA-N -1 0 428.488 4.434 50 10 IICARM O=C1[N-]C(=O)N(c2ccccc2F)C(=O)/C1=C\c1ccccc1OCc1ccccc1F ZINC000015836280 527048028 /nfs/dbraw/zinc/04/80/28/527048028.db2.gz VPGQSDKIFDDXQS-LGMDPLHJSA-N -1 0 434.398 4.210 50 10 IICARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(C)n(-c4ccc(F)cc4)c3C)C2=O)cc1 ZINC000009075821 536184186 /nfs/dbraw/zinc/18/41/86/536184186.db2.gz CBXHVXCYMKUYLC-HMAPJEAMSA-N -1 0 431.467 4.462 50 10 IICARM COc1cc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)ccc1OCc1ccc(Cl)cc1 ZINC000000967107 555591024 /nfs/dbraw/zinc/59/10/24/555591024.db2.gz HUDLKZVIIXLCKO-RQZCQDPDSA-N -1 0 449.937 4.213 50 10 IICARM CCOC(=O)c1c(NC(=O)[C@H]2CC(Cl)=CC[C@@H]2C(=O)[O-])sc2c1CCCCC2 ZINC000001177921 555670644 /nfs/dbraw/zinc/67/06/44/555670644.db2.gz AGNVPCNTOKYBED-JSGCOSHPSA-N -1 0 425.934 4.366 50 10 IICARM Cc1ccc(S(=O)(=O)[N-]N2C(=O)/C(=C/c3cccc4ccccc34)SC2=S)cc1 ZINC000001215665 555683954 /nfs/dbraw/zinc/68/39/54/555683954.db2.gz MCSFLAIKRZEEOD-UYRXBGFRSA-N -1 0 440.571 4.243 50 10 IICARM CCCCOC(=O)c1ccc(-c2ccc(/C=C3/SC(=S)N(CC(=O)[O-])C3=O)o2)cc1 ZINC000002989618 555874861 /nfs/dbraw/zinc/87/48/61/555874861.db2.gz SOOAGDSANNRJLL-GZTJUZNOSA-N -1 0 445.518 4.189 50 10 IICARM CCc1cc(C)cc(OCCOc2ccccc2/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)c1 ZINC000013801489 556310595 /nfs/dbraw/zinc/31/05/95/556310595.db2.gz YYOQIRFWQBSHDB-MOHJPFBDSA-N -1 0 442.515 4.477 50 10 IICARM COC(=O)c1cc(-c2ccc(/C=C3/C(=O)[N-]N(c4ccc(C)cc4)C3=O)o2)ccc1Cl ZINC000013602601 556532746 /nfs/dbraw/zinc/53/27/46/556532746.db2.gz BHVYVPKZWPLXFB-PDGQHHTCSA-N -1 0 436.851 4.156 50 10 IICARM COC(=O)Cn1cc(C=C2C(=O)[N-]C(=S)N(c3ccc(C)c(C)c3)C2=O)c2ccccc21 ZINC000015769119 556549911 /nfs/dbraw/zinc/54/99/11/556549911.db2.gz XAUZMEPBLPIEQF-YBFXNURJSA-N -1 0 447.516 4.103 50 10 IICARM CCOC(=O)c1ccc(-c2ccc(/C=C3/C(=O)[N-]N(c4cccc(Cl)c4)C3=O)o2)cc1 ZINC000016677886 556622940 /nfs/dbraw/zinc/62/29/40/556622940.db2.gz SJTRQCCBFHHSKL-UYRXBGFRSA-N -1 0 436.851 4.238 50 10 IICARM Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(N(C)C)cc4)[C@H]3C2=O)c(C)c1 ZINC000137735339 556698004 /nfs/dbraw/zinc/69/80/04/556698004.db2.gz OXOJCPIGDKKQKH-UBFVSLLYSA-N -1 0 441.531 4.421 50 10 IICARM Cc1ccc(Oc2c(=O)c3ccc([O-])c(CN4CCN(C)CC4)c3oc2C(F)(F)F)cc1 ZINC000019792865 556915597 /nfs/dbraw/zinc/91/55/97/556915597.db2.gz XKKFZQBAZAPAPY-UHFFFAOYSA-N -1 0 448.441 4.366 50 10 IICARM Cc1ccccc1N1C(=O)C(=Cc2cccn2-c2cccc([N+](=O)[O-])c2)C(=O)[N-]C1=S ZINC000001142599 557119399 /nfs/dbraw/zinc/11/93/99/557119399.db2.gz RXTCBJWVQPKLFG-QGOAFFKASA-N -1 0 432.461 4.366 50 10 IICARM Cc1ccc(N2[N-]C(=O)/C(=C/c3cccc(OC(=O)c4cccs4)c3)C2=O)cc1Cl ZINC000006859703 557136540 /nfs/dbraw/zinc/13/65/40/557136540.db2.gz VSDOZRVVYWGAPM-BOPFTXTBSA-N -1 0 438.892 4.391 50 10 IICARM O=C([O-])CCNC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1cccc(Br)c1)N2 ZINC000217683196 557173178 /nfs/dbraw/zinc/17/31/78/557173178.db2.gz ITDQRMWGFUPFSL-CBGDNZLLSA-N -1 0 441.325 4.480 50 10 IICARM CCC(=O)NCCc1c(C=C2C(=O)[N-]C(=O)N(c3cccc(C)c3)C2=O)[nH]c2ccccc21 ZINC000001262439 568775440 /nfs/dbraw/zinc/77/54/40/568775440.db2.gz OHCNHCGDBCKVAJ-RGEXLXHISA-N -1 0 444.491 4.052 50 10 IICARM O=c1[nH]n(C2CCCCCC2)c2nc3c4ccc(O)c([O-])c4oc3c(-c3ccc[nH]c3=O)c12 ZINC000085877205 568838528 /nfs/dbraw/zinc/83/85/28/568838528.db2.gz YEKMRTPJCWOGSY-UHFFFAOYSA-N -1 0 446.463 4.286 50 10 biogenic IICARM O=C1[N-]C(=O)N(Cc2ccco2)C(=O)/C1=C\c1cn(Cc2cccc(F)c2)c2ccccc12 ZINC000015800006 568839414 /nfs/dbraw/zinc/83/94/14/568839414.db2.gz GCTADRSAJQBNRB-MTJSOVHGSA-N -1 0 443.434 4.084 50 10 IICARM CN(C)c1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000169690213 569000729 /nfs/dbraw/zinc/00/07/29/569000729.db2.gz PQYFAIATJQQAJU-DNVJHFABSA-N -1 0 447.922 4.457 50 10 IICARM COc1cccc([C@H]2CC(=O)Oc3c(O)c([O-])c4c(=O)cc(-c5ccccc5)oc4c32)c1 ZINC000096116355 569383576 /nfs/dbraw/zinc/38/35/76/569383576.db2.gz LSVHCDFGQZKXOA-MRXNPFEDSA-N -1 0 430.412 4.321 50 10 biogenic IICARM Cc1ccc(-c2ccc(/C=C3\SC(=S)N(CC(=O)[O-])C3=O)o2)c(Br)c1 ZINC000009130340 569505959 /nfs/dbraw/zinc/50/59/59/569505959.db2.gz LSWBAHHPSLYGGY-AUWJEWJLSA-N -1 0 438.324 4.303 50 10 IICARM