smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NC(=O)Cn1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc21 ZINC000009970977 132344486 /nfs/dbraw/zinc/34/44/86/132344486.db2.gz IZUKUOOETWVPFQ-CXUHLZMHSA-N -1 0 422.828 2.446 50 10 HECARM COc1ccc(N2C(=O)/C(=C/c3cc(OC)c(O)c(OC)c3)C(=O)[N-]C2=S)cc1 ZINC000001197707 536656638 /nfs/dbraw/zinc/65/66/38/536656638.db2.gz SGTXRQJGTSTWOA-RIYZIHGNSA-N -1 0 414.439 2.249 50 10 HECARM COc1ccc(N2C(=O)/C(=C\c3cc(OC)c(O)c(OC)c3)C(=O)[N-]C2=S)cc1 ZINC000005044079 536656676 /nfs/dbraw/zinc/65/66/76/536656676.db2.gz SGTXRQJGTSTWOA-ZSOIEALJSA-N -1 0 414.439 2.249 50 10 HECARM O=C1[N-]N(c2ccc(I)cc2)C(=O)/C1=C/c1ccc(O)cc1O ZINC000033341002 559064855 /nfs/dbraw/zinc/06/48/55/559064855.db2.gz UDSAIGJDGQVEOV-NTUHNPAUSA-N -1 0 422.178 2.164 50 10 HECARM COc1cc(/C=C2/C(=N)N3C(SC)=NSC3=NC2=O)ccc1OCC(=O)[O-] ZINC000020154781 568591116 /nfs/dbraw/zinc/59/11/16/568591116.db2.gz BDTSXXWEHGVZFH-FPLKVGGASA-N -1 0 406.445 2.098 50 10 HECARM O=C(NC[C@H]1CCCO1)c1ccccc1[N-]S(=O)(=O)c1cccc2nsnc21 ZINC000019079018 568751869 /nfs/dbraw/zinc/75/18/69/568751869.db2.gz ABCURTGRGQOZGC-GFCCVEGCSA-N -1 0 418.500 2.401 50 10 HECARM COC(=O)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(O)c(Cl)c3)C2=O)cc1 ZINC000001174887 536729393 /nfs/dbraw/zinc/72/93/93/536729393.db2.gz SELUVYHZZYAHPP-MDWZMJQESA-N -1 0 400.774 2.499 50 10 HECARM Cc1cc(N2C(=O)c3ccc(C(=O)Nc4ccc(O)cc4C(=O)[O-])cc3C2=O)no1 ZINC000004828970 557603947 /nfs/dbraw/zinc/60/39/47/557603947.db2.gz IIKKOTDXRIOCSW-UHFFFAOYSA-N -1 0 407.338 2.440 50 10 HECARM O=C1N[C@H](c2ccc(O)c(O)c2)C(=C([O-])c2cccs2)[C@](O)(C(F)(F)F)N1 ZINC000016790412 558807245 /nfs/dbraw/zinc/80/72/45/558807245.db2.gz NJGREJILWMBXGP-ZOWXZIJZSA-N -1 0 402.350 2.263 50 10 HECARM COc1ccc(OC)c(N2C(=O)[N-]C(=O)C(=CNc3ccc4c(c3)OCO4)C2=O)c1 ZINC000017086456 558816177 /nfs/dbraw/zinc/81/61/77/558816177.db2.gz KTORTTGUUSFTCQ-LCYFTJDESA-N -1 0 411.370 2.011 50 10 HECARM COc1ccc(-n2[n-]c(C)c(C(C)=Nc3ccc(S(N)(=O)=O)cc3)c2=O)cc1 ZINC000100136013 559163197 /nfs/dbraw/zinc/16/31/97/559163197.db2.gz YBUUNBOANYHOQF-PDGQHHTCSA-N -1 0 400.460 2.451 50 10 HECARM [O-]C(c1cccs1)=C1[C@H](c2ccc(O)c(O)c2)NC(=S)N[C@@]1(O)C(F)(F)F ZINC000226355877 568695028 /nfs/dbraw/zinc/69/50/28/568695028.db2.gz NPWJRDXXBDLFEB-HUBLWGQQSA-N -1 0 418.418 2.428 50 10 HECARM COc1ccc(C(=O)Oc2ccc(C=C3C(=O)[N-]C(=O)NC3=O)cc2Cl)cc1 ZINC000001175667 568821315 /nfs/dbraw/zinc/82/13/15/568821315.db2.gz YIJUKYJSZMJVPY-UHFFFAOYSA-N -1 0 400.774 2.317 50 10 HECARM CCOc1cc(C=C2C(=O)[N-]C(=O)NC2=O)ccc1OC(=O)c1ccc(OC)cc1 ZINC000002960896 568830420 /nfs/dbraw/zinc/83/04/20/568830420.db2.gz YZTLDGWLLMLIQC-UHFFFAOYSA-N -1 0 410.382 2.063 50 10 HECARM COc1cc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)c(Br)cc1O ZINC000006627420 569076040 /nfs/dbraw/zinc/07/60/40/569076040.db2.gz SONPMAIAJZLDFQ-XCVCLJGOSA-N -1 0 404.263 2.449 50 10 HECARM CC(=O)Nc1ccc(NC=C2C(=O)[N-]C(=O)N(CCc3ccc(F)cc3)C2=O)cc1 ZINC000008995442 571208398 /nfs/dbraw/zinc/20/83/98/571208398.db2.gz CRTSQBBSMOPCIM-LDADJPATSA-N -1 0 410.405 2.401 50 10 HECARM COc1ccc(N2C(=O)[N-]C(=O)C(=CNCc3noc(-c4ccccc4)n3)C2=O)cc1 ZINC000020621637 132470391 /nfs/dbraw/zinc/47/03/91/132470391.db2.gz QSKPUWPTMNKBST-LFIBNONCSA-N -1 0 419.397 2.002 50 10 HECARM CC(C)N1C(=O)C(=CNC[C@H](CC(=O)[O-])c2ccc(Cl)cc2)C(=O)NC1=S ZINC000020591963 519665085 /nfs/dbraw/zinc/66/50/85/519665085.db2.gz OKRRHWCKDZTSSQ-IGVUGNCQSA-N -1 0 409.895 2.024 50 10 HECARM O=C([O-])CCn1cc(C=C2C(=O)NC(=S)NC2=O)c(-c2cccc(Cl)c2)n1 ZINC000020149119 558340030 /nfs/dbraw/zinc/34/00/30/558340030.db2.gz HRAKUZPJAJKDEJ-UHFFFAOYSA-N -1 0 404.835 2.433 50 10 HECARM O=C1[N-]C(=O)N(CCc2ccccc2)C(=O)C1=CNCc1nc(-c2ccccc2)no1 ZINC000020623543 558394429 /nfs/dbraw/zinc/39/44/29/558394429.db2.gz RIBZUAIBOHEVBI-GHRIWEEISA-N -1 0 417.425 2.031 50 10 HECARM CCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(CCCC(=O)[O-])C1=O ZINC000012377928 568990109 /nfs/dbraw/zinc/99/01/09/568990109.db2.gz MYLVZXVFMMXDLN-BENRWUELSA-N -1 0 418.500 2.192 50 10 HECARM CS(=O)(=O)Nc1ccc(NS(=O)(=O)c2ccc(C(=O)[O-])cc2)cc1Cl ZINC000012932407 569024982 /nfs/dbraw/zinc/02/49/82/569024982.db2.gz DNAHZJQXJKGXHZ-UHFFFAOYSA-N -1 0 404.853 2.211 50 10 HECARM COc1ccc(NC(C)=O)cc1S(=O)(=O)[N-]c1sc2c(c1C(N)=O)CCC2 ZINC000006508499 569061860 /nfs/dbraw/zinc/06/18/60/569061860.db2.gz PNITZOTZDRIYGM-UHFFFAOYSA-N -1 0 409.489 2.104 50 10 HECARM CC(C)N1C(=O)C(=CNC[C@@H](CC(=O)[O-])c2ccc(Cl)cc2)C(=O)NC1=S ZINC000020591961 519664957 /nfs/dbraw/zinc/66/49/57/519664957.db2.gz OKRRHWCKDZTSSQ-ZMTLZGASSA-N -1 0 409.895 2.024 50 10 HECARM CN1C(=O)C(=Cc2cc(Br)c([O-])c(Br)c2)C(=O)N(C)C1=O ZINC000002906574 557771220 /nfs/dbraw/zinc/77/12/20/557771220.db2.gz IIIVSDBULYMELT-UHFFFAOYSA-N -1 0 418.041 2.351 50 10 HECARM CCOC(=O)COc1ccc(/C=C2/C(=O)[N-]N(c3ccc(F)cc3)C2=O)cc1OC ZINC000013108549 558514628 /nfs/dbraw/zinc/51/46/28/558514628.db2.gz QKUYTDUGADCVIP-YBEGLDIGSA-N -1 0 414.389 2.238 50 10 HECARM CCS(=O)(=O)Nc1ccc(N2CCN(c3ccc(OC)cc3)CC2)c(C(=O)[O-])c1 ZINC000033253111 558921342 /nfs/dbraw/zinc/92/13/42/558921342.db2.gz RVMWGZMPQKBHRC-UHFFFAOYSA-N -1 0 419.503 2.482 50 10 HECARM O=C1N[C@H](c2ccc(O)c(O)c2)C(=C([O-])c2cccs2)[C@@](O)(C(F)(F)F)N1 ZINC000006222068 569033456 /nfs/dbraw/zinc/03/34/56/569033456.db2.gz NJGREJILWMBXGP-LALPHHSUSA-N -1 0 402.350 2.263 50 10 HECARM O=C1Nc2ccccc2/C1=C1/SC(=S)N([N-]S(=O)(=O)c2ccccc2)C1=O ZINC000001774595 569052538 /nfs/dbraw/zinc/05/25/38/569052538.db2.gz MEZORESVUILFDX-YPKPFQOOSA-N -1 0 417.493 2.104 50 10 HECARM CCc1c2c(cc(=O)n1Cc1ccccn1)[n-]n(-c1nc3ccccc3s1)c2=O ZINC000669638590 569056514 /nfs/dbraw/zinc/05/65/14/569056514.db2.gz SIXSWBRHHWBRRQ-UHFFFAOYSA-O -1 0 404.475 2.161 50 10 HECARM CCOc1ccc(/C=C2\SC(=S)N(CC(=O)N3CCC[C@@H]3C(=O)[O-])C2=O)cc1 ZINC000008765604 571115656 /nfs/dbraw/zinc/11/56/56/571115656.db2.gz HNANMJHSAYTZGJ-MKRLJBPISA-N -1 0 420.512 2.362 50 10 HECARM COc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000009892557 571289681 /nfs/dbraw/zinc/28/96/81/571289681.db2.gz KRMGHDDSZAWAAP-UHFFFAOYSA-N -1 0 424.409 2.406 50 10 HECARM CSCC[C@H](C(=O)[O-])N1C(=O)/C(=C2\c3ccccc3N(C)C2=O)SC1=S ZINC000001806931 291210072 /nfs/dbraw/zinc/21/00/72/291210072.db2.gz GFRYRBGVWXWDJG-LPJIALBHSA-N -1 0 408.526 2.441 50 10 HECARM CCOC(=O)c1ccc(N2[N-]C(=O)/C(=C\c3ccc(N4CCOCC4)cc3)C2=O)cc1 ZINC000001192007 132241190 /nfs/dbraw/zinc/24/11/90/132241190.db2.gz ASHOXUKPNKBZID-HMMYKYKNSA-N -1 0 421.453 2.161 50 10 HECARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OC)c(OC)c3OC)C2=O)cc1 ZINC000001192467 132241424 /nfs/dbraw/zinc/24/14/24/132241424.db2.gz RKQWBGFYJKVORQ-RVDMUPIBSA-N -1 0 412.398 2.387 50 10 HECARM COc1cccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OC)c(OC)c3OC)C2=O)c1 ZINC000001197230 132241765 /nfs/dbraw/zinc/24/17/65/132241765.db2.gz BAVLXMQPPHBICY-XNTDXEJSSA-N -1 0 412.398 2.387 50 10 HECARM COC(=O)Cn1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3)C2=O)c2ccccc21 ZINC000012590169 132364713 /nfs/dbraw/zinc/36/47/13/132364713.db2.gz QQGIVLPDOUVZRN-GZTJUZNOSA-N -1 0 403.394 2.481 50 10 HECARM Cn1c2ccc(/C=C3/C(=O)[N-]N(c4ccc(F)c(Cl)c4)C3=O)cc2n(C)c1=O ZINC000032099507 527097179 /nfs/dbraw/zinc/09/71/79/527097179.db2.gz HEIHYVMPFADTTA-GHXNOFRVSA-N -1 0 400.797 2.131 50 10 HECARM C[C@@H](C(=O)[O-])N1C(=O)/C(=C2/C(=O)Nc3ccc(Br)cc32)SC1=S ZINC000000966816 568758445 /nfs/dbraw/zinc/75/84/45/568758445.db2.gz PENCVLQJAJOEOA-LJNWBWRRSA-N -1 0 413.274 2.446 50 10 HECARM O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc(N2CCOCC2)o1 ZINC000001092460 568769269 /nfs/dbraw/zinc/76/92/69/568769269.db2.gz ZLNXJYLLTKMSPC-RVDMUPIBSA-N -1 0 401.806 2.436 50 10 HECARM O=C1[N-]C(=O)N(Cc2ccccc2)C(=O)/C1=C\NN1CCCC[C@@H]1c1cccnc1 ZINC000012661652 569402722 /nfs/dbraw/zinc/40/27/22/569402722.db2.gz YVIMYHFZDADHDL-GDLUXTLDSA-N -1 0 405.458 2.276 50 10 biogenic HECARM CCOc1ccc(/C=C2\SC(=S)N(CC(=O)N3CCC[C@H]3C(=O)[O-])C2=O)cc1 ZINC000008765605 571115672 /nfs/dbraw/zinc/11/56/72/571115672.db2.gz HNANMJHSAYTZGJ-QTNMRXCUSA-N -1 0 420.512 2.362 50 10 HECARM O=C1[N-]C(=O)N(c2ccc(I)cc2)C(=O)/C1=C/c1ccc[nH]1 ZINC000001155115 132239550 /nfs/dbraw/zinc/23/95/50/132239550.db2.gz ZOMCSULPGZDRID-XYOKQWHBSA-N -1 0 407.167 2.286 50 10 HECARM CCOC(=O)c1ccc(N2[N-]C(=O)/C(=C/c3ccc(N4CCOCC4)cc3)C2=O)cc1 ZINC000004982649 132297601 /nfs/dbraw/zinc/29/76/01/132297601.db2.gz ASHOXUKPNKBZID-HKWRFOASSA-N -1 0 421.453 2.161 50 10 HECARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OC)c(OC)c3OC)C2=O)cc1 ZINC000005198048 132303850 /nfs/dbraw/zinc/30/38/50/132303850.db2.gz RKQWBGFYJKVORQ-PTNGSMBKSA-N -1 0 412.398 2.387 50 10 HECARM COc1ccc(N2C(=O)[N-]C(=O)C(=CNN3CCCC[C@@H]3c3cccnc3)C2=O)cc1 ZINC000012662423 132365830 /nfs/dbraw/zinc/36/58/30/132365830.db2.gz HETXIURXTGWMII-GDLUXTLDSA-N -1 0 421.457 2.289 50 10 biogenic HECARM CCOc1cc(/C=C2/C(=O)[N-]N(c3ccc(C(=O)OC)cc3)C2=O)ccc1OC(C)=O ZINC000000666825 557045931 /nfs/dbraw/zinc/04/59/31/557045931.db2.gz KOOQIPBFHFABIZ-BOPFTXTBSA-N -1 0 424.409 2.259 50 10 HECARM CCOC(=O)c1ccc(OCC(=O)c2ccc([O-])c(CN3CCOCC3)c2O)cc1 ZINC000023135367 559018602 /nfs/dbraw/zinc/01/86/02/559018602.db2.gz LHONXSAVJJUOMG-UHFFFAOYSA-N -1 0 415.442 2.368 50 10 HECARM CCOc1cc(/C=C2\C(=O)[N-]N(c3ccc(C(=O)OC)cc3)C2=O)ccc1OC(C)=O ZINC000033333431 559063305 /nfs/dbraw/zinc/06/33/05/559063305.db2.gz KOOQIPBFHFABIZ-GZTJUZNOSA-N -1 0 424.409 2.259 50 10 HECARM O=C([O-])c1cc(NC=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)ccc1O ZINC000136390287 559276960 /nfs/dbraw/zinc/27/69/60/559276960.db2.gz XBGJGRKGJFNVIG-JYRVWZFOSA-N -1 0 401.762 2.323 50 10 HECARM Cc1ccc(N2[N-]C(=O)/C(=C/c3ccc(-c4ccc(S(N)(=O)=O)cc4)o3)C2=O)cc1 ZINC000006798467 568459720 /nfs/dbraw/zinc/45/97/20/568459720.db2.gz CHINWIJUEXBIAC-PDGQHHTCSA-N -1 0 423.450 2.364 50 10 HECARM O=C1N=C(NS(=O)(=O)c2ccccc2)S/C1=C\c1cc([N+](=O)[O-])ccc1[O-] ZINC000006089015 568999055 /nfs/dbraw/zinc/99/90/55/568999055.db2.gz OUCVFBSTUSFGSA-ZROIWOOFSA-N -1 0 405.413 2.249 50 10 HECARM COc1ccc(OCCn2cc(C=C3C(=O)[N-]C(=O)NC3=O)c3ccccc32)cc1 ZINC000006389068 569046378 /nfs/dbraw/zinc/04/63/78/569046378.db2.gz MRSZBMWTOVYILO-UHFFFAOYSA-N -1 0 405.410 2.478 50 10 HECARM CCOc1c(Br)cc(C=C2C(=O)[N-]C(=O)NC2=O)cc1Br ZINC000008749159 557805402 /nfs/dbraw/zinc/80/54/02/557805402.db2.gz IYCMEJNBSKJKLH-UHFFFAOYSA-N -1 0 418.041 2.360 50 10 HECARM COc1ccccc1N1C(=O)C(=CNc2ccc(NC(C)=O)cc2)C(=O)[N-]C1=S ZINC000013809756 558595229 /nfs/dbraw/zinc/59/52/29/558595229.db2.gz LRBHBXAMFWMUGA-RVDMUPIBSA-N -1 0 410.455 2.397 50 10 HECARM COC(=O)c1cc(OC)c(OC)cc1[N-]S(=O)(=O)c1cccc2nsnc21 ZINC000014256265 559162506 /nfs/dbraw/zinc/16/25/06/559162506.db2.gz GMQFFWYAKFJLDL-UHFFFAOYSA-N -1 0 409.445 2.296 50 10 HECARM COc1cc(C=C2C(=O)[N-]C(=O)NC2=O)ccc1OCC(=O)Nc1ccc(C)c(C)c1 ZINC000409270155 560571498 /nfs/dbraw/zinc/57/14/98/560571498.db2.gz CPJCDMGKQKDQTR-UHFFFAOYSA-N -1 0 423.425 2.079 50 10 HECARM O=C1[N-]C(=O)N(Cc2ccccc2)C(=O)/C1=C\NN1CCCC[C@@H]1c1ccccn1 ZINC000020840957 568644492 /nfs/dbraw/zinc/64/44/92/568644492.db2.gz PJIFQFJWJAMFNT-RBAUTDOXSA-N -1 0 405.458 2.276 50 10 HECARM CCOC(=O)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc4c(c3)OCO4)C2=O)cc1 ZINC000005791037 568733729 /nfs/dbraw/zinc/73/37/29/568733729.db2.gz VKOSYRUQJSLTSX-DHDCSXOGSA-N -1 0 408.366 2.258 50 10 HECARM CCCNS(=O)(=O)c1ccc([N-]S(=O)(=O)c2cccc3nsnc32)cc1 ZINC000019079671 568752451 /nfs/dbraw/zinc/75/24/51/568752451.db2.gz QMIMISRZHYBRRD-UHFFFAOYSA-N -1 0 412.518 2.180 50 10 HECARM CC(C)CNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(CC(=O)[O-])C1=O ZINC000002255316 569326180 /nfs/dbraw/zinc/32/61/80/569326180.db2.gz LSYWMHLPMNKWQD-GHXNOFRVSA-N -1 0 418.500 2.048 50 10 HECARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(N4CCOCC4)cc3)C2=O)cc1 ZINC000005810711 132308016 /nfs/dbraw/zinc/30/80/16/132308016.db2.gz VVQACMJPAXFECK-XMHGGMMESA-N -1 0 407.426 2.198 50 10 HECARM COc1cc2c(cc1/C=C1\C(=O)[N-]C(=S)N(c3cccc(F)c3)C1=O)OCO2 ZINC000004723837 536889205 /nfs/dbraw/zinc/88/92/05/536889205.db2.gz KEQVZQBFPWAHPN-WLRTZDKTSA-N -1 0 400.387 2.394 50 10 HECARM O=S(=O)([N-]c1ncccn1)c1ccc(NC(=S)NCc2ccccn2)cc1 ZINC000006208103 557694247 /nfs/dbraw/zinc/69/42/47/557694247.db2.gz SKTPMWPMFWLBRZ-UHFFFAOYSA-N -1 0 400.489 2.159 50 10 HECARM COc1ccc(N(CC(=O)[O-])CC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000034926540 558787787 /nfs/dbraw/zinc/78/77/87/558787787.db2.gz UVHLJJKVTZROBH-UHFFFAOYSA-N -1 0 401.438 2.074 50 10 HECARM O=C1[N-]C(=O)N(Cc2ccc(F)cc2)C(=O)/C1=C\NN1CCCC[C@H]1c1cccnc1 ZINC000002339088 569376137 /nfs/dbraw/zinc/37/61/37/569376137.db2.gz XETITEXRUFBVRH-LJLZWOEMSA-N -1 0 423.448 2.415 50 10 HECARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OS(C)(=O)=O)cc3)C2=O)cc1 ZINC000004545599 536184176 /nfs/dbraw/zinc/18/41/76/536184176.db2.gz SMHTXWCJLXXFEI-ATVHPVEESA-N -1 0 414.439 2.254 50 10 HECARM COc1cc(/C=C2\SC(=S)N([N-]S(=O)(=O)c3ccccc3)C2=O)ccc1O ZINC000013639159 558555265 /nfs/dbraw/zinc/55/52/65/558555265.db2.gz YRRDDGHGEHWWEL-GDNBJRDFSA-N -1 0 422.509 2.496 50 10 HECARM COc1cc(/C=C2/C(C)=NN(c3ccc(C(N)=O)cc3)C2=O)ccc1OCC(=O)[O-] ZINC000004698862 558907006 /nfs/dbraw/zinc/90/70/06/558907006.db2.gz VMPQSXVGCQQYPC-SXGWCWSVSA-N -1 0 409.398 2.064 50 10 HECARM COc1cccc([C@@H]2CC(c3ccc4c(c3)OCO4)=NN2C(=O)/C=C/C(=O)[O-])c1O ZINC000080316181 559022070 /nfs/dbraw/zinc/02/20/70/559022070.db2.gz JDRDENFPAMJYQC-KIUWMYQTSA-N -1 0 410.382 2.448 50 10 HECARM COc1ccc(CN2C(=O)[N-]C(=O)C(=CNCCc3c[nH]c4ccccc34)C2=O)cc1 ZINC000210977466 568749209 /nfs/dbraw/zinc/74/92/09/568749209.db2.gz WNWLSEGMUDHMMU-UYRXBGFRSA-N -1 0 418.453 2.471 50 10 HECARM O=C([O-])CCN1C(=O)C[C@@H](N2C(=O)/C(=C/C=C/c3ccccc3)SC2=S)C1=O ZINC000009494459 569039113 /nfs/dbraw/zinc/03/91/13/569039113.db2.gz CJSIAZNEOJCHLA-VHHYUNCXSA-N -1 0 416.480 2.046 50 10 HECARM COc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)cc(OC)c1O ZINC000004550593 132278340 /nfs/dbraw/zinc/27/83/40/132278340.db2.gz NUJLSHSNXFJDRD-QPEQYQDCSA-N -1 0 402.403 2.380 50 10 HECARM O=C1[N-]C(=O)N(Cc2ccccc2)C(=O)C1=CNc1ccc(N2CCOCC2)cc1 ZINC000005593893 132307067 /nfs/dbraw/zinc/30/70/67/132307067.db2.gz DQGODBVERAMLPZ-XMHGGMMESA-N -1 0 406.442 2.098 50 10 HECARM COc1ccc(N2C(=O)C(=CNc3ccc(NC(C)=O)cc3)C(=O)[N-]C2=S)cc1 ZINC000013800224 558594531 /nfs/dbraw/zinc/59/45/31/558594531.db2.gz IYZPKBQRMXZDPH-GZTJUZNOSA-N -1 0 410.455 2.397 50 10 HECARM COc1cc(C=C2SC(=O)NC2=S)ccc1OC(=O)C[C@@H]1SC(=O)[N-]C1=O ZINC000015856681 558757094 /nfs/dbraw/zinc/75/70/94/558757094.db2.gz YIBFTFAUZKVPRB-QIMWGGGBSA-N -1 0 424.481 2.467 50 10 HECARM CSCC[C@@H](NC(=O)c1ccc(/C=C2/SC(=S)N(C)C2=O)cc1)C(=O)[O-] ZINC000004942297 559213482 /nfs/dbraw/zinc/21/34/82/559213482.db2.gz VQQPDFLILDZGGL-AUWXEVLLSA-N -1 0 410.542 2.454 50 10 HECARM O=C(CCNC(=O)c1ccc(Br)cc1)NCc1cc([N+](=O)[O-])ccc1[O-] ZINC000017905722 560730381 /nfs/dbraw/zinc/73/03/81/560730381.db2.gz YWLLBSRMBYARII-UHFFFAOYSA-N -1 0 422.235 2.499 50 10 HECARM COc1ccc(N2C(=O)[N-]C(=O)C(=CNN3CCCC[C@H]3c3cccnc3)C2=O)cc1 ZINC000008994347 571208181 /nfs/dbraw/zinc/20/81/81/571208181.db2.gz HETXIURXTGWMII-ZSFFSCSXSA-N -1 0 421.457 2.493 50 10 HECARM COc1ccc(S(=O)(=O)[N-]c2sc3c(c2C(N)=O)CCCC3)cc1NC(C)=O ZINC000009126897 571226765 /nfs/dbraw/zinc/22/67/65/571226765.db2.gz RIWITRDVIRQSOB-UHFFFAOYSA-N -1 0 423.516 2.494 50 10 HECARM CCOc1ccccc1N1C(=O)[N-]C(=O)C(=CNCc2ccc3c(c2)OCO3)C1=O ZINC000005673401 132307417 /nfs/dbraw/zinc/30/74/17/132307417.db2.gz TZZITLDHICFNEX-SDNWHVSQSA-N -1 0 409.398 2.071 50 10 HECARM CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C(=O)OC)cc3)C2=O)ccc1O ZINC000001178264 535659698 /nfs/dbraw/zinc/65/96/98/535659698.db2.gz LKKXAFDRMLTEGY-XNTDXEJSSA-N -1 0 410.382 2.244 50 10 HECARM O=C(Cn1cc(C=C2C(=O)[N-]C(=O)NC2=O)c2ccccc21)Nc1ccc(F)cc1 ZINC000001186612 557234407 /nfs/dbraw/zinc/23/44/07/557234407.db2.gz WHYYHJHLAOETRC-UHFFFAOYSA-N -1 0 406.373 2.169 50 10 HECARM O=C(Oc1ccc(C=C2C(=O)[N-]C(=O)NC2=O)cc1)c1ccc(Br)cc1 ZINC000001234217 557250309 /nfs/dbraw/zinc/25/03/09/557250309.db2.gz VCTSBFXFLOXABP-UHFFFAOYSA-N -1 0 415.199 2.418 50 10 HECARM O=C1[N-]C(=S)N(c2cccc(C(F)(F)F)c2)C(=O)C1=CNCCCn1ccnc1 ZINC000019997124 558317546 /nfs/dbraw/zinc/31/75/46/558317546.db2.gz GRSMEXVIWQNJOZ-GXDHUFHOSA-N -1 0 423.420 2.213 50 10 HECARM COc1ccccc1-c1coc2c(ccc([O-])c2CN2CCN(CCO)CC2)c1=O ZINC000020441462 558363432 /nfs/dbraw/zinc/36/34/32/558363432.db2.gz KFDADJUHSLOUJC-UHFFFAOYSA-N -1 0 410.470 2.284 50 10 HECARM CC(C)(C)NS(=O)(=O)c1ccc([N-]S(=O)(=O)c2cccc3nonc32)cc1 ZINC000017088511 558817348 /nfs/dbraw/zinc/81/73/48/558817348.db2.gz OCTDADNJJRTWSK-UHFFFAOYSA-N -1 0 410.477 2.100 50 10 HECARM O=S(=O)([N-]c1cccc(N2CCS(=O)(=O)CC2)c1)c1cccc(F)c1F ZINC000072312975 558838325 /nfs/dbraw/zinc/83/83/25/558838325.db2.gz RQSIGMCJCXDXJI-UHFFFAOYSA-N -1 0 402.444 2.000 50 10 HECARM CCc1nnc([N-]S(=O)(=O)c2ccc(N3C(=O)CSC3=S)cc2)s1 ZINC000585152274 559061104 /nfs/dbraw/zinc/06/11/04/559061104.db2.gz JERBYCHHNWQGBP-UHFFFAOYSA-N -1 0 400.532 2.266 50 10 HECARM CC(N[C@H](Cc1c[nH]cn1)C(=O)[O-])=C1C(=O)N(c2nc3ccccc3s2)N=C1C ZINC000100113504 559129870 /nfs/dbraw/zinc/12/98/70/559129870.db2.gz XECIZRGTSOTREV-KWZJRMENSA-N -1 0 410.459 2.301 50 10 HECARM CCC(=O)N1N=C(c2c([O-])n(C)c(=S)n(C)c2=O)C[C@@H]1c1ccc(N(C)C)cc1 ZINC000101494796 560796093 /nfs/dbraw/zinc/79/60/93/560796093.db2.gz XKGYJQPLCNBWGG-OAHLLOKOSA-N -1 0 415.519 2.313 50 10 HECARM CCC(=O)N1N=C(c2c([O-])[nH]c(=S)n(C)c2=O)C[C@H]1c1ccc(N(C)C)cc1 ZINC000101495216 560796367 /nfs/dbraw/zinc/79/63/67/560796367.db2.gz ZMVHRWISIQOAGQ-AWEZNQCLSA-N -1 0 401.492 2.302 50 10 HECARM CSCC[C@@H](C(=O)[O-])N1C(=O)/C(=C2\c3ccccc3N(C)C2=O)SC1=S ZINC000001806926 291210084 /nfs/dbraw/zinc/21/00/84/291210084.db2.gz GFRYRBGVWXWDJG-IBPBOOLHSA-N -1 0 408.526 2.441 50 10 HECARM Cn1c2ccc(/C=C3\C(=O)[N-]C(=O)N(c4ccc(Cl)cc4)C3=O)cc2n(C)c1=O ZINC000001095176 132237106 /nfs/dbraw/zinc/23/71/06/132237106.db2.gz RHYWKOPWNDQSSL-NTEUORMPSA-N -1 0 410.817 2.197 50 10 HECARM O=C1[N-]C(=S)N(c2ccccc2)C(=O)/C1=C/NN1CCCC[C@@H]1c1cccnc1 ZINC000002314441 132252413 /nfs/dbraw/zinc/25/24/13/132252413.db2.gz UCKILGJSJQZBJF-UWXVCKHVSA-N -1 0 407.499 2.445 50 10 HECARM O=C1[N-]C(=O)N(c2cccc(C(F)(F)F)c2)C(=O)C1=CNCCCn1ccnc1 ZINC000006188160 132309484 /nfs/dbraw/zinc/30/94/84/132309484.db2.gz JTCLMBQNXRWZJY-UVTDQMKNSA-N -1 0 407.352 2.049 50 10 HECARM COc1cc(N2CCOCC2)ccc1/C=C1\C(=O)[N-]C(=O)N(C2CCCCC2)C1=O ZINC000012512920 132361199 /nfs/dbraw/zinc/36/11/99/132361199.db2.gz KSNOVLSZWJCBKN-QGOAFFKASA-N -1 0 413.474 2.326 50 10 HECARM COc1ccc(N2CCN(c3ccc(C(=O)[O-])cc3NS(C)(=O)=O)CC2)cc1 ZINC000032961935 524436828 /nfs/dbraw/zinc/43/68/28/524436828.db2.gz LNOPNLHZRKJXFL-UHFFFAOYSA-N -1 0 405.476 2.092 50 10 HECARM Nc1[n-]n2c(nc(-c3ccccc3)cc2=O)c1N=Nc1ccc(S(N)(=O)=O)cc1 ZINC000103674454 559156747 /nfs/dbraw/zinc/15/67/47/559156747.db2.gz OLNKDMMGOZCSOT-GHVJWSGMSA-N -1 0 409.431 2.335 50 10 HECARM CCc1cc2c(=O)c(-c3nc(C)cs3)coc2c(CN(CCO)CCO)c1[O-] ZINC000011867309 559263808 /nfs/dbraw/zinc/26/38/08/559263808.db2.gz NSPHOSAQCREYTC-UHFFFAOYSA-N -1 0 404.488 2.280 50 10 HECARM COc1ccccc1N1C(=O)[N-]C(=O)C(=CNC[C@]2(C)C[C@@H](O)CC(C)(C)C2)C1=O ZINC000005977498 560628246 /nfs/dbraw/zinc/62/82/46/560628246.db2.gz KPUFAGKLWMCSBA-JLPWOJAVSA-N -1 0 415.490 2.329 50 10 HECARM CCOc1ccc(N2C(=O)[N-]C(=O)C(=CNCc3ccc4c(c3)OCO4)C2=O)cc1 ZINC000005791117 568733690 /nfs/dbraw/zinc/73/36/90/568733690.db2.gz GJWUQSPNIHSHAW-WJDWOHSUSA-N -1 0 409.398 2.071 50 10 HECARM Cn1c2ccc(/C=C3\C(=O)[N-]N(c4cccc(C(F)(F)F)c4)C3=O)cc2n(C)c1=O ZINC000001127441 568773079 /nfs/dbraw/zinc/77/30/79/568773079.db2.gz OFRDTWLISOKDAY-RIYZIHGNSA-N -1 0 416.359 2.357 50 10 HECARM CNC(=O)c1ccc(S(=O)(=O)[N-]c2sc3c(c2C(N)=O)CC[C@H](C)C3)cc1 ZINC000012552460 568854411 /nfs/dbraw/zinc/85/44/11/568854411.db2.gz KESPNEUFGGWZPX-JTQLQIEISA-N -1 0 407.517 2.132 50 10 HECARM Cc1[n-]n(-c2ccc(Br)cc2)c(=O)c1C=C1C(=O)N(C)C(=O)N(C)C1=O ZINC000002898607 569320590 /nfs/dbraw/zinc/32/05/90/569320590.db2.gz WYTSWEBDKLFQNP-UHFFFAOYSA-N -1 0 419.235 2.083 50 10 HECARM Nc1[n-]n2c(nc(-c3ccccc3)cc2=O)c1N=Nc1ccc(S(N)(=O)=O)cc1 ZINC000334159028 571050387 /nfs/dbraw/zinc/05/03/87/571050387.db2.gz OLNKDMMGOZCSOT-UHFFFAOYSA-N -1 0 409.431 2.335 50 10 HECARM Cc1ccc(N2[N-]C(=O)/C(=C/c3ccc(N4CCN(C)CC4)c([N+](=O)[O-])c3)C2=O)cc1 ZINC000005587885 132307038 /nfs/dbraw/zinc/30/70/38/132307038.db2.gz INIPTURXUWUYPJ-AQTBWJFISA-N -1 0 421.457 2.116 50 10 HECARM COc1ccc(N2C(=O)[N-]C(=O)C(=CNN3CCCC[C@H]3c3cccnc3)C2=O)cc1 ZINC000012662425 132365989 /nfs/dbraw/zinc/36/59/89/132365989.db2.gz HETXIURXTGWMII-BSKAQADGSA-N -1 0 421.457 2.289 50 10 biogenic HECARM CC(=O)N1C(=O)/C(=C2\SC(=S)N([C@H](C(=O)[O-])C(C)C)C2=O)c2ccccc21 ZINC000001774350 557286289 /nfs/dbraw/zinc/28/62/89/557286289.db2.gz DZKFMNCMVVFKFB-BSHRGCEOSA-N -1 0 404.469 2.260 50 10 HECARM O=C1[N-]C(=O)N(c2ccccc2F)C(=O)/C1=C\NN1CCCC[C@@H]1c1cccnc1 ZINC000020842382 558417327 /nfs/dbraw/zinc/41/73/27/558417327.db2.gz ZYKGYMJLWTVNBJ-AKMXKPQHSA-N -1 0 409.421 2.419 50 10 HECARM O=C([O-])CN1C(=O)/C(=C2\SC(=S)N(Cc3ccco3)C2=O)c2ccccc21 ZINC000016676051 558798811 /nfs/dbraw/zinc/79/88/11/558798811.db2.gz DEEXNTGBPHPSIZ-PFONDFGASA-N -1 0 400.437 2.482 50 10 HECARM COc1ccc(N2CCN(C(=O)c3sc4nc(SC)ncc4c3[O-])CC2)cc1 ZINC000103118563 559154619 /nfs/dbraw/zinc/15/46/19/559154619.db2.gz FUWONJQZGDZCQV-MRXNPFEDSA-N -1 0 416.528 2.213 50 10 HECARM O=C([O-])CN1C(=O)/C(=C\c2ccc(-c3cccc(-n4cnnn4)c3)o2)SC1=S ZINC000011690115 559178292 /nfs/dbraw/zinc/17/82/92/559178292.db2.gz GSDCNCDGMRVCHJ-VGOFMYFVSA-N -1 0 413.440 2.208 50 10 HECARM O=C1[N-]C(=O)N(c2cccc(C(F)(F)F)c2)C(=O)C1=CNCCCn1ccnc1 ZINC000100796081 559268201 /nfs/dbraw/zinc/26/82/01/559268201.db2.gz JTCLMBQNXRWZJY-GXDHUFHOSA-N -1 0 407.352 2.049 50 10 HECARM O=C(NC[C@@H]1CCCO1)c1ccccc1[N-]S(=O)(=O)c1cccc2nsnc21 ZINC000019079014 568751945 /nfs/dbraw/zinc/75/19/45/568751945.db2.gz ABCURTGRGQOZGC-LBPRGKRZSA-N -1 0 418.500 2.401 50 10 HECARM O=C(COC(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1O)NC1CCCC1 ZINC000003237806 568865720 /nfs/dbraw/zinc/86/57/20/568865720.db2.gz MUEWBSVKLBWHAQ-UHFFFAOYSA-N -1 0 424.500 2.470 50 10 HECARM COc1cccc(N2C(=O)[N-]C(=O)C(=CNN3CCCC[C@H]3c3cccnc3)C2=O)c1 ZINC000019939303 558313524 /nfs/dbraw/zinc/31/35/24/558313524.db2.gz REFQSLAAQCHPOU-BSKAQADGSA-N -1 0 421.457 2.289 50 10 HECARM O=C1[N-]N(c2ccc(I)cc2)C(=O)/C1=C\c1ccccc1O ZINC000016667651 558798511 /nfs/dbraw/zinc/79/85/11/558798511.db2.gz UGQMWHBTNJPIHF-LCYFTJDESA-N -1 0 406.179 2.458 50 10 HECARM COc1ccc(CCN2C(=O)[N-]C(=O)C(=CNc3ccccc3F)C2=O)cc1OC ZINC000017207578 558825872 /nfs/dbraw/zinc/82/58/72/558825872.db2.gz BCUNWRUJOBSGGT-WYMLVPIESA-N -1 0 413.405 2.460 50 10 HECARM CC(N[C@@H](Cc1c[nH]cn1)C(=O)[O-])=C1C(=O)N(c2nc3ccccc3s2)N=C1C ZINC000100113501 559129878 /nfs/dbraw/zinc/12/98/78/559129878.db2.gz XECIZRGTSOTREV-FBKCMUNRSA-N -1 0 410.459 2.301 50 10 HECARM Cc1c(NC=C2C(=O)[N-]C(=O)N(c3ccccc3)C2=O)c(=O)n(-c2ccccc2)n1C ZINC000100770491 559265257 /nfs/dbraw/zinc/26/52/57/559265257.db2.gz VPPAFFROUYCAJH-LGMDPLHJSA-N -1 0 417.425 2.063 50 10 HECARM CCC(=O)N1N=C(c2c([O-])[nH]c(=S)n(C)c2=O)C[C@@H]1c1ccc(N(C)C)cc1 ZINC000101495217 560796262 /nfs/dbraw/zinc/79/62/62/560796262.db2.gz ZMVHRWISIQOAGQ-CQSZACIVSA-N -1 0 401.492 2.302 50 10 HECARM COc1ccc(CN2C(=O)[N-]C(=O)C(=CNCCc3c[nH]c4ccccc34)C2=O)cc1 ZINC000096562475 568760405 /nfs/dbraw/zinc/76/04/05/568760405.db2.gz WNWLSEGMUDHMMU-CPNJWEJPSA-N -1 0 418.453 2.471 50 10 HECARM Cc1[n-]n(-c2ccc(F)cc2)c(=O)c1C=Nc1ccc(S(=O)(=O)CCO)cc1 ZINC000015930660 569022938 /nfs/dbraw/zinc/02/29/38/569022938.db2.gz GOLWUKRRLJFCMH-PDGQHHTCSA-N -1 0 403.435 2.310 50 10 HECARM CCOc1cc(/C=C2/C(C)=NN(c3ccc(C(=O)[O-])cc3)C2=O)ccc1OCC(N)=O ZINC000013914930 569258195 /nfs/dbraw/zinc/25/81/95/569258195.db2.gz VBPRCOATTNHVJH-YVLHZVERSA-N -1 0 423.425 2.454 50 10 HECARM COc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)ccc1OCc1cccc(C(=O)[O-])c1 ZINC000008721829 571107254 /nfs/dbraw/zinc/10/72/54/571107254.db2.gz PTVVKLXGQNCQHR-UHFFFAOYSA-N -1 0 424.409 2.406 50 10 HECARM O=C([O-])CCCN1C(=O)/C(=C\c2cc3cc4c(cc3[nH]c2=O)OCO4)SC1=S ZINC000009420348 571256857 /nfs/dbraw/zinc/25/68/57/571256857.db2.gz JJUZUCBTVIRKRI-MKMNVTDBSA-N -1 0 418.452 2.323 50 10 HECARM CCOc1cc(C=C2C(=O)N(CC)C(=S)N(CC)C2=O)ccc1O[C@@H](C)C(=O)[O-] ZINC000004660385 557577372 /nfs/dbraw/zinc/57/73/72/557577372.db2.gz RDFIZUVNHBCRQY-LBPRGKRZSA-N -1 0 420.487 2.316 50 10 HECARM Cc1cc(C)cc(N2C(=O)C(=CNCc3ccc4c(c3)OCO4)C(=O)[N-]C2=S)c1 ZINC000023528184 558560863 /nfs/dbraw/zinc/56/08/63/558560863.db2.gz FZTLHOYWBKPROX-MHWRWJLKSA-N -1 0 409.467 2.454 50 10 HECARM O=C([O-])c1cc(NS(=O)(=O)c2ccc(I)cc2)ccc1O ZINC000008834390 560756826 /nfs/dbraw/zinc/75/68/26/560756826.db2.gz HCABAGBJLLEBKO-UHFFFAOYSA-N -1 0 419.196 2.496 50 10 HECARM CCOC(=O)COc1ccc(/C=C2/C(=O)[N-]N(c3ccc(C)cc3)C2=O)cc1OC ZINC000016672098 569070094 /nfs/dbraw/zinc/07/00/94/569070094.db2.gz JLZFDVXFICUTGZ-BOPFTXTBSA-N -1 0 410.426 2.407 50 10 HECARM CCOc1cc(C=C2C(=O)N(CC)C(=S)N(CC)C2=O)ccc1O[C@H](C)C(=O)[O-] ZINC000004660386 557577649 /nfs/dbraw/zinc/57/76/49/557577649.db2.gz RDFIZUVNHBCRQY-GFCCVEGCSA-N -1 0 420.487 2.316 50 10 HECARM COc1cccc(OCCn2cc(C=C3C(=O)[N-]C(=O)NC3=O)c3ccccc32)c1 ZINC000002955584 557772879 /nfs/dbraw/zinc/77/28/79/557772879.db2.gz AQBGKGRDUABXNS-UHFFFAOYSA-N -1 0 405.410 2.478 50 10 HECARM COc1ccccc1OCCn1cc(C=C2C(=O)[N-]C(=O)NC2=O)c2ccccc21 ZINC000002954397 557772962 /nfs/dbraw/zinc/77/29/62/557772962.db2.gz FMXXAHZJJRUHIQ-UHFFFAOYSA-N -1 0 405.410 2.478 50 10 HECARM O=C1[N-]C(=O)N(CCc2ccccc2)C(=O)C1=CNCc1noc(-c2ccccc2)n1 ZINC000020622847 558394360 /nfs/dbraw/zinc/39/43/60/558394360.db2.gz PUYPCCUPMPKJMO-GHRIWEEISA-N -1 0 417.425 2.031 50 10 HECARM COc1ccccc1N1C(=O)[N-]C(=O)C(=Cc2ccc(N3CCOCC3)cc2)C1=O ZINC000004513393 558628100 /nfs/dbraw/zinc/62/81/00/558628100.db2.gz HIBGLMITCFZCTA-VKAVYKQESA-N -1 0 407.426 2.198 50 10 HECARM COc1cc(C=C2C(C)=NN(c3nnn[n-]3)C2=O)ccc1OC(=O)c1cccs1 ZINC000101081529 559143134 /nfs/dbraw/zinc/14/31/34/559143134.db2.gz CVIWGEMYLDOXKW-XYOKQWHBSA-N -1 0 410.415 2.295 50 10 HECARM O=C([O-])CCCCCNS(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000005776401 568505340 /nfs/dbraw/zinc/50/53/40/568505340.db2.gz ZSFZKAFTDSXOMW-UHFFFAOYSA-N -1 0 401.440 2.385 50 10 HECARM COc1cccc(N2C(=O)[N-]C(=O)C(=Cc3cc(OC)c(OC)c(OC)c3)C2=O)c1 ZINC000001197239 132241705 /nfs/dbraw/zinc/24/17/05/132241705.db2.gz TZCSKTPYABFPMU-OVCLIPMQSA-N -1 0 412.398 2.387 50 10 HECARM COc1cccc(N2C(=O)[N-]C(=O)C(=Cc3c(OC)cc(OC)cc3OC)C2=O)c1 ZINC000004807768 132288918 /nfs/dbraw/zinc/28/89/18/132288918.db2.gz JXFQRHCOIZFTAB-WJDWOHSUSA-N -1 0 412.398 2.387 50 10 HECARM COc1ccc(N(CC(=O)[O-])CC(=O)N2CCN(c3ccccc3F)CC2)cc1 ZINC000034926539 132800154 /nfs/dbraw/zinc/80/01/54/132800154.db2.gz DASZWXTYQPYNNX-UHFFFAOYSA-N -1 0 401.438 2.074 50 10 HECARM O=C([O-])c1cc(O)ccc1NC(=O)c1ccc2c(c1)C(=O)N(C[C@@H]1CCCO1)C2=O ZINC000002315619 557336706 /nfs/dbraw/zinc/33/67/06/557336706.db2.gz JHCCZIVQFPAQRU-ZDUSSCGKSA-N -1 0 410.382 2.118 50 10 HECARM O=C1[N-]C(=O)N(Cc2ccccc2Cl)C(=O)C1=CNCc1ccc2c(c1)OCO2 ZINC000005649797 557666594 /nfs/dbraw/zinc/66/65/94/557666594.db2.gz FTFYYKQPQOZXNY-NTEUORMPSA-N -1 0 413.817 2.321 50 10 HECARM CCOC(=O)COc1ccc(/C=C2/C(=O)[N-]N(c3cccc(C)c3)C2=O)cc1OC ZINC000016214122 558778862 /nfs/dbraw/zinc/77/88/62/558778862.db2.gz IKHLIMALTRMJGD-BOPFTXTBSA-N -1 0 410.426 2.407 50 10 HECARM CCOC(=O)C1CCN(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)CC1 ZINC000018044031 558830053 /nfs/dbraw/zinc/83/00/53/558830053.db2.gz DOOGRRUHBOBOSF-PTNGSMBKSA-N -1 0 405.838 2.082 50 10 HECARM O=C1[N-]C(=O)N(Cc2ccccc2)C(=O)C1=CNc1ccc(N2CCOCC2)cc1 ZINC000104804564 560855075 /nfs/dbraw/zinc/85/50/75/560855075.db2.gz DQGODBVERAMLPZ-RGEXLXHISA-N -1 0 406.442 2.098 50 10 HECARM COc1ccccc1N1C(=O)[N-]C(=O)C(=CNC[C@@]2(C)C[C@H](O)CC(C)(C)C2)C1=O ZINC000019460988 560873225 /nfs/dbraw/zinc/87/32/25/560873225.db2.gz KPUFAGKLWMCSBA-ASINANTBSA-N -1 0 415.490 2.329 50 10 HECARM CNC(=O)c1ccc(S(=O)(=O)[N-]c2sc3c(c2C(N)=O)CC[C@@H](C)C3)cc1 ZINC000012552463 568854384 /nfs/dbraw/zinc/85/43/84/568854384.db2.gz KESPNEUFGGWZPX-SNVBAGLBSA-N -1 0 407.517 2.132 50 10 HECARM COc1cc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)cc(Br)c1O ZINC000000967115 557127336 /nfs/dbraw/zinc/12/73/36/557127336.db2.gz DSTMPHJEFHUXQE-RUDMXATFSA-N -1 0 404.263 2.449 50 10 HECARM O=C([O-])c1cc(O)ccc1NC(=O)c1ccc2c(c1)C(=O)N(C[C@H]1CCCO1)C2=O ZINC000002315618 557336666 /nfs/dbraw/zinc/33/66/66/557336666.db2.gz JHCCZIVQFPAQRU-CYBMUJFWSA-N -1 0 410.382 2.118 50 10 HECARM O=C1[N-]C(=O)N(Cc2ccccc2)C(=O)C1=CNc1ccc(CN2CCOCC2)cc1 ZINC000020463573 558373857 /nfs/dbraw/zinc/37/38/57/558373857.db2.gz XPPNZOBEJLLGSI-XSFVSMFZSA-N -1 0 420.469 2.093 50 10 HECARM Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CCC(=O)[O-])C3=O)c(Cl)nc12 ZINC000004821871 559150044 /nfs/dbraw/zinc/15/00/44/559150044.db2.gz DVOMDGRMEJCKOB-YFHOEESVSA-N -1 0 409.876 2.332 50 10 HECARM COc1ccc(N2CCN(C(=O)c3sc4nc(SC)ncc4c3[O-])CC2)cc1 ZINC000103118565 559154595 /nfs/dbraw/zinc/15/45/95/559154595.db2.gz FUWONJQZGDZCQV-INIZCTEOSA-N -1 0 416.528 2.213 50 10 HECARM COc1ccccc1N1C(=O)[N-]C(=O)C(=Cc2cc(OC)c(OC)c(OC)c2)C1=O ZINC000005043585 559236385 /nfs/dbraw/zinc/23/63/85/559236385.db2.gz DYXLCVNSDOQINW-LCYFTJDESA-N -1 0 412.398 2.387 50 10 HECARM Cc1cc(C)cc(-n2c(=O)[nH]c([O-])c(C3=NN[C@@H](c4ccc(N(C)C)cc4)C3)c2=O)c1 ZINC000101763001 560800928 /nfs/dbraw/zinc/80/09/28/560800928.db2.gz LJONAVQUWPHHAT-GOSISDBHSA-N -1 0 419.485 2.353 50 10 HECARM O=C([O-])CCCCCNS(=O)(=O)c1cccc2c1C(=O)c1ccccc1C2=O ZINC000004305375 568977062 /nfs/dbraw/zinc/97/70/62/568977062.db2.gz RRQYPBMAIFTAKY-UHFFFAOYSA-N -1 0 401.440 2.385 50 10 HECARM CCOc1cc(/C=C2\C(C)=NN(c3ccc(C(=O)[O-])cc3)C2=O)ccc1OCC(N)=O ZINC000015930666 569022929 /nfs/dbraw/zinc/02/29/29/569022929.db2.gz VBPRCOATTNHVJH-LICLKQGHSA-N -1 0 423.425 2.454 50 10 HECARM COc1cc(/C=C2/SC(=S)N([N-]S(=O)(=O)c3ccccc3)C2=O)ccc1O ZINC000001737811 569041655 /nfs/dbraw/zinc/04/16/55/569041655.db2.gz YRRDDGHGEHWWEL-XNTDXEJSSA-N -1 0 422.509 2.496 50 10 HECARM O=C1[N-]C(=O)N(Cc2ccccc2)C(=O)/C1=C\NN1CCCC[C@H]1c1cccnc1 ZINC000012661653 569402748 /nfs/dbraw/zinc/40/27/48/569402748.db2.gz YVIMYHFZDADHDL-BSKAQADGSA-N -1 0 405.458 2.276 50 10 biogenic HECARM NC(=O)COc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000001407313 132245807 /nfs/dbraw/zinc/24/58/07/132245807.db2.gz KMJFZFYARWICFQ-OQLLNIDSSA-N -1 0 415.858 2.035 50 10 HECARM COc1cc(C=C2SC(=O)NC2=S)ccc1OC(=O)C[C@H]1SC(=O)[N-]C1=O ZINC000015856684 558757127 /nfs/dbraw/zinc/75/71/27/558757127.db2.gz YIBFTFAUZKVPRB-KMFOOYFMSA-N -1 0 424.481 2.467 50 10 HECARM COc1ccccc1N1C(=O)[N-]C(=O)C(=CNC[C@]2(C)C[C@H](O)CC(C)(C)C2)C1=O ZINC000005977504 560628308 /nfs/dbraw/zinc/62/83/08/560628308.db2.gz KPUFAGKLWMCSBA-HARGMRACSA-N -1 0 415.490 2.329 50 10 HECARM O=C1[N-]C(=S)N(c2cccc(C(F)(F)F)c2)C(=O)C1=CNN1CCOCC1 ZINC000019995411 568586224 /nfs/dbraw/zinc/58/62/24/568586224.db2.gz FQUWBQOOBBJNGD-XFXZXTDPSA-N -1 0 400.382 2.014 50 10 HECARM CCCCCCNC=C1C(=O)[N-]C(=O)N(CCc2ccc(OC)c(OC)c2)C1=O ZINC000006591943 569068735 /nfs/dbraw/zinc/06/87/35/569068735.db2.gz PUDDIWFSSYSZDG-PEZBUJJGSA-N -1 0 403.479 2.379 50 10 HECARM CS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3cc(Cl)c([O-])c(Cl)c3)C(=N)N21 ZINC000020205755 525099492 /nfs/dbraw/zinc/09/94/92/525099492.db2.gz BDHBMLUNGRNRCD-UYEBYYQHSA-N -1 0 419.271 2.320 50 10 HECARM COc1cc(NC=C2C(=O)[N-]C(=O)N(c3ccccc3F)C2=O)cc(OC)c1OC ZINC000017086476 558816224 /nfs/dbraw/zinc/81/62/24/558816224.db2.gz LYUJIPPJRFJOPC-BENRWUELSA-N -1 0 415.377 2.430 50 10 HECARM CCS(=O)(=O)Nc1ccc(N2CCN(c3ccc(OC)cc3)CC2)cc1C(=O)[O-] ZINC000033259898 558928761 /nfs/dbraw/zinc/92/87/61/558928761.db2.gz YLOIHAPUSSUSPX-UHFFFAOYSA-N -1 0 419.503 2.482 50 10 HECARM Cc1[n-]n(-c2ccc(F)cc2)c(=O)c1C=Nc1ccc(S(=O)(=O)CCO)cc1 ZINC000100148866 559164618 /nfs/dbraw/zinc/16/46/18/559164618.db2.gz GOLWUKRRLJFCMH-LDADJPATSA-N -1 0 403.435 2.310 50 10 HECARM O=C1[N-]C(=S)N(c2cccc(C(F)(F)F)c2)C(=O)C1=CNN1CCOCC1 ZINC000017180579 560703118 /nfs/dbraw/zinc/70/31/18/560703118.db2.gz FQUWBQOOBBJNGD-FMIVXFBMSA-N -1 0 400.382 2.014 50 10 HECARM CC1(C)OC(=O)C(C=Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)C(=O)O1 ZINC000010121083 571295281 /nfs/dbraw/zinc/29/52/81/571295281.db2.gz HIFSFGLBKQAYCU-UHFFFAOYSA-N -1 0 409.445 2.076 50 10 HECARM O=C([O-])CCN1C(=O)/C(=C2/C(=O)Nc3ccc(Br)cc32)SC1=S ZINC000000966833 557127391 /nfs/dbraw/zinc/12/73/91/557127391.db2.gz ZILGMVUCXJAIFQ-KHPPLWFESA-N -1 0 413.274 2.447 50 10 HECARM O=C1[N-]C(=S)N(c2ccc(F)cc2)C(=O)/C1=C/c1ccc(N2CCOCC2)cc1 ZINC000005593582 560628389 /nfs/dbraw/zinc/62/83/89/560628389.db2.gz LSZFVBHHUXRATL-QGOAFFKASA-N -1 0 411.458 2.494 50 10 HECARM COc1ccc(CCN2C(=O)[N-]C(=O)C(=CNN3CCCCC3)C2=O)cc1OC ZINC000017206225 560703827 /nfs/dbraw/zinc/70/38/27/560703827.db2.gz NZKHRDUZSFGEPP-SQFISAMPSA-N -1 0 402.451 2.039 50 10 HECARM COc1ccc(CCN2C(=O)[N-]C(=O)C(=CNCCc3ccccc3)C2=O)cc1OC ZINC000005908639 568829331 /nfs/dbraw/zinc/82/93/31/568829331.db2.gz WTUMJECZTNXOHR-OBGWFSINSA-N -1 0 423.469 2.041 50 10 HECARM O=C1[N-]C(=O)N(c2ccccc2Cl)C(=O)/C1=C\NNC(=S)Nc1ccccc1 ZINC000002391132 569393788 /nfs/dbraw/zinc/39/37/88/569393788.db2.gz APYXCKAPBHVSQM-BENRWUELSA-N -1 0 415.862 2.298 50 10 HECARM CCOC(=O)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc4c(c3)OCO4)C2=O)cc1 ZINC000002297500 132251985 /nfs/dbraw/zinc/25/19/85/132251985.db2.gz VKOSYRUQJSLTSX-OQLLNIDSSA-N -1 0 408.366 2.258 50 10 HECARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3c(OC)cc(OC)cc3OC)C2=O)cc1 ZINC000004815225 132289364 /nfs/dbraw/zinc/28/93/64/132289364.db2.gz PRMNWWHVGQVFBL-WJDWOHSUSA-N -1 0 412.398 2.387 50 10 HECARM COc1ccc(OC)c(N2C(=O)[N-]C(=O)C(=CNc3ccc(NC(C)=O)cc3)C2=O)c1 ZINC000009309867 132338342 /nfs/dbraw/zinc/33/83/42/132338342.db2.gz MFFBXBXNUKJFBC-LFIBNONCSA-N -1 0 424.413 2.241 50 10 HECARM COc1ccc(N2CCN(c3ccc(NS(C)(=O)=O)c(C(=O)[O-])c3)CC2)cc1 ZINC000033259926 132781362 /nfs/dbraw/zinc/78/13/62/132781362.db2.gz ZIQZENXTUJDKRR-UHFFFAOYSA-N -1 0 405.476 2.092 50 10 HECARM O=C1N[C@H](c2ccc(O)c(O)c2)C(=C([O-])c2cccs2)[C@@](O)(C(F)(F)F)N1 ZINC000002701377 557742499 /nfs/dbraw/zinc/74/24/99/557742499.db2.gz NJGREJILWMBXGP-YWPYICTPSA-N -1 0 402.350 2.263 50 10 HECARM COc1cccc(N2C(=O)[N-]C(=O)C(=CNN3CCCC[C@@H]3c3cccnc3)C2=O)c1 ZINC000019939302 558313382 /nfs/dbraw/zinc/31/33/82/558313382.db2.gz REFQSLAAQCHPOU-GDLUXTLDSA-N -1 0 421.457 2.289 50 10 HECARM COc1cccc([C@H]2CC(c3ccc4c(c3)OCO4)=NN2C(=O)/C=C/C(=O)[O-])c1O ZINC000080316185 559022063 /nfs/dbraw/zinc/02/20/63/559022063.db2.gz JDRDENFPAMJYQC-MVGZEHJDSA-N -1 0 410.382 2.448 50 10 HECARM COc1cccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OC)c(OC)c3OC)C2=O)c1 ZINC000004823171 559151556 /nfs/dbraw/zinc/15/15/56/559151556.db2.gz BAVLXMQPPHBICY-GDNBJRDFSA-N -1 0 412.398 2.387 50 10 HECARM COc1ccccc1N1C(=O)[N-]C(=O)C(=CNC[C@@]2(C)C[C@@H](O)CC(C)(C)C2)C1=O ZINC000019460985 560873240 /nfs/dbraw/zinc/87/32/40/560873240.db2.gz KPUFAGKLWMCSBA-KZZSKKKRSA-N -1 0 415.490 2.329 50 10 HECARM COc1ccc(-c2coc3c(ccc([O-])c3CN3CCN(CCO)CC3)c2=O)cc1 ZINC000020439760 568607435 /nfs/dbraw/zinc/60/74/35/568607435.db2.gz ZNCWGOLNEYQEGU-UHFFFAOYSA-N -1 0 410.470 2.284 50 10 biogenic HECARM CCOc1cc(C=C2C(=O)[N-]C(=O)NC2=O)ccc1OS(=O)(=O)c1ccccc1 ZINC000002959295 557431084 /nfs/dbraw/zinc/43/10/84/557431084.db2.gz GNNBVAACIWSJLL-UHFFFAOYSA-N -1 0 416.411 2.443 50 10 HECARM Cc1cc(C=C2C(=O)NC(=S)NC2=O)c(C)n1-c1ccc(Cl)c(C(=O)[O-])c1 ZINC000004712007 557585696 /nfs/dbraw/zinc/58/56/96/557585696.db2.gz DCCWFYCZPMPCQU-UHFFFAOYSA-N -1 0 403.847 2.360 50 10 HECARM O=C1[N-]C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCCO3)C(=O)N1 ZINC000013301019 558529362 /nfs/dbraw/zinc/52/93/62/558529362.db2.gz JKAIVAKCZLFVAK-UHFFFAOYSA-N -1 0 416.393 2.060 50 10 HECARM COc1ccc(/C=C2/SC(=S)N(CC(=O)N3CCC(C(=O)[O-])CC3)C2=O)cc1 ZINC000028297001 558699020 /nfs/dbraw/zinc/69/90/20/558699020.db2.gz WPAARFBIOKYZOE-XNTDXEJSSA-N -1 0 420.512 2.220 50 10 HECARM Cn1c2ccc(/C=C3/C(=O)[N-]N(c4cccc(C(F)(F)F)c4)C3=O)cc2n(C)c1=O ZINC000016265041 558781980 /nfs/dbraw/zinc/78/19/80/558781980.db2.gz OFRDTWLISOKDAY-ZSOIEALJSA-N -1 0 416.359 2.357 50 10 HECARM CCOc1cc(C=C2C(=O)[N-]C(=O)NC2=O)ccc1OCC(=O)Nc1cccc(C)c1 ZINC000001115492 560728141 /nfs/dbraw/zinc/72/81/41/560728141.db2.gz RBONCGLQWDEJKJ-UHFFFAOYSA-N -1 0 423.425 2.161 50 10 HECARM COc1ccc(-c2nn(-c3ccccc3)cc2C=C2C(=O)[N-]C(=O)NC2=O)cc1OC ZINC000001178796 568821537 /nfs/dbraw/zinc/82/15/37/568821537.db2.gz BIDIHTFZXXRXQV-UHFFFAOYSA-N -1 0 418.409 2.306 50 10 HECARM [O-]C(c1cccs1)=C1[C@H](c2ccc(O)c(O)c2)NC(=S)N[C@]1(O)C(F)(F)F ZINC000057531384 568852137 /nfs/dbraw/zinc/85/21/37/568852137.db2.gz NPWJRDXXBDLFEB-SLEUVZQESA-N -1 0 418.418 2.428 50 10 HECARM O=C1N[C@H](c2ccc(O)c(O)c2)C(=C([O-])c2cccs2)[C@](O)(C(F)(F)F)N1 ZINC000226355305 569039883 /nfs/dbraw/zinc/03/98/83/569039883.db2.gz NJGREJILWMBXGP-JMSVASOKSA-N -1 0 402.350 2.263 50 10 HECARM CCN1C(=O)[N-]C(=O)/C(=C\c2cn(CC(=O)NCc3ccco3)c3ccccc23)C1=O ZINC000008660966 571099372 /nfs/dbraw/zinc/09/93/72/571099372.db2.gz IRTVAKLAGXQGQI-LICLKQGHSA-N -1 0 420.425 2.032 50 10 HECARM O=C1[N-]C(=S)N(c2cccc(F)c2)C(=O)/C1=C/c1ccc(N2CCOCC2)o1 ZINC000004723776 132286014 /nfs/dbraw/zinc/28/60/14/132286014.db2.gz NLFWFQLOWDPAKC-RVDMUPIBSA-N -1 0 401.419 2.087 50 10 HECARM O=C1[N-]C(=O)N(c2ccccc2F)C(=O)/C1=C\NN1CCCC[C@H]1c1cccnc1 ZINC000004806500 132288872 /nfs/dbraw/zinc/28/88/72/132288872.db2.gz ZYKGYMJLWTVNBJ-REZBVGGZSA-N -1 0 409.421 2.419 50 10 HECARM COc1cc(C=C2C(=O)[N-]C(=O)NC2=O)ccc1OC(=O)c1ccccc1Cl ZINC000003040818 557786764 /nfs/dbraw/zinc/78/67/64/557786764.db2.gz OGCCZAPPZVLJDF-UHFFFAOYSA-N -1 0 400.774 2.317 50 10 HECARM O=C([O-])CCN1C(=O)C[C@H](N2C(=O)/C(=C/c3ccc(Cl)cc3)SC2=S)C1=O ZINC000020567295 558385916 /nfs/dbraw/zinc/38/59/16/558385916.db2.gz RUNZHYJYFNPERT-ZWIPKHHJSA-N -1 0 424.887 2.143 50 10 aggregator HECARM O=C1[N-]C(=S)N(c2ccccc2F)C(=O)/C1=C/c1ccc(N2CCOCC2)o1 ZINC000013569704 558541785 /nfs/dbraw/zinc/54/17/85/558541785.db2.gz QCZNRBZYYHRWHF-ACCUITESSA-N -1 0 401.419 2.087 50 10 HECARM COc1ccc(N2CCN(c3ccc(NS(C)(=O)=O)cc3C(=O)[O-])CC2)cc1 ZINC000033253113 558921277 /nfs/dbraw/zinc/92/12/77/558921277.db2.gz RRZMFPMFAZUHJC-UHFFFAOYSA-N -1 0 405.476 2.092 50 10 HECARM O=C([O-])CCCN1C(=O)/C(=C/c2cc3cc4c(cc3[nH]c2=O)OCO4)SC1=S ZINC000051330781 560875598 /nfs/dbraw/zinc/87/55/98/560875598.db2.gz JJUZUCBTVIRKRI-NSIKDUERSA-N -1 0 418.452 2.323 50 10 HECARM COc1ccc(N2CCN(C(=O)Cn3c(=O)c4ccccc4[n-]c3=S)CC2)cc1 ZINC000003043752 560886270 /nfs/dbraw/zinc/88/62/70/560886270.db2.gz NEEOZGUYUFFDEA-UHFFFAOYSA-N -1 0 410.499 2.416 50 10 HECARM COC(=O)Cn1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccccc3)C2=O)c2ccccc21 ZINC000000817223 132233615 /nfs/dbraw/zinc/23/36/15/132233615.db2.gz QQGIVLPDOUVZRN-BOPFTXTBSA-N -1 0 403.394 2.481 50 10 HECARM O=C([O-])CCN1C(=O)C[C@@H](N2C(=O)/C(=C/c3ccc(Cl)cc3)SC2=S)C1=O ZINC000002695048 557741267 /nfs/dbraw/zinc/74/12/67/557741267.db2.gz RUNZHYJYFNPERT-HBZGRHIISA-N -1 0 424.887 2.143 50 10 aggregator HECARM COc1ccc(N(CC(=O)[O-])CC(=O)N2CCN(/C=C/c3ccccc3)CC2)cc1 ZINC000034926548 558787751 /nfs/dbraw/zinc/78/77/51/558787751.db2.gz GTGUKAULNGWAOB-VAWYXSNFSA-N -1 0 409.486 2.401 50 10 HECARM O=C1[N-]N(c2ccc(F)cc2)C(=O)/C1=C\c1ccc(-c2ccc3c(c2)C(=O)NC3=O)o1 ZINC000006997657 569197232 /nfs/dbraw/zinc/19/72/32/569197232.db2.gz SLMLGEVIYAMSCR-YVLHZVERSA-N -1 0 417.352 2.431 50 10 HECARM CN1C(=O)/C(=C2\SC(=S)N(CC(=O)[O-])C2=O)c2cc(Br)ccc21 ZINC000009310688 571247127 /nfs/dbraw/zinc/24/71/27/571247127.db2.gz CBYMKMIOSFCANW-KHPPLWFESA-N -1 0 413.274 2.082 50 10 HECARM CCOC(=O)c1ccc(NC=C2C(=O)[N-]C(=O)N(c3cccc(OC)c3)C2=O)cc1 ZINC000003004046 132261289 /nfs/dbraw/zinc/26/12/89/132261289.db2.gz OWEBJHDRGJSNLC-ATVHPVEESA-N -1 0 409.398 2.451 50 10 HECARM O=C1[N-]C(=S)N(c2ccc(F)cc2)C(=O)/C1=C\c1ccc(N2CCOCC2)o1 ZINC000004470547 132277437 /nfs/dbraw/zinc/27/74/37/132277437.db2.gz QUBXXZZROQWSNZ-PTNGSMBKSA-N -1 0 401.419 2.087 50 10 HECARM O=C1[N-]N(c2ccc(I)cc2)C(=O)/C1=C\c1ccc(O)c(O)c1 ZINC000008396582 557785912 /nfs/dbraw/zinc/78/59/12/557785912.db2.gz XUUINXQJRNWFLU-GHXNOFRVSA-N -1 0 422.178 2.164 50 10 HECARM COC(=O)Cn1cc(/C=C2\C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)c2ccccc21 ZINC000004676325 558888668 /nfs/dbraw/zinc/88/86/68/558888668.db2.gz NZQQYYJOXFUXIZ-CXUHLZMHSA-N -1 0 407.382 2.069 50 10 HECARM O=C([O-])C1CCN(C(=O)CN2C(=O)/C(=C/c3cccc(F)c3)SC2=S)CC1 ZINC000033545797 559209496 /nfs/dbraw/zinc/20/94/96/559209496.db2.gz ZDZRZHNPLNGAKN-ZROIWOOFSA-N -1 0 408.476 2.350 50 10 HECARM [O-]C(c1cccs1)=C1[C@@H](c2ccc(O)c(O)c2)NC(=S)N[C@@]1(O)C(F)(F)F ZINC000226355866 568694916 /nfs/dbraw/zinc/69/49/16/568694916.db2.gz NPWJRDXXBDLFEB-ZOWXZIJZSA-N -1 0 418.418 2.428 50 10 HECARM O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C\c1ccc(N2CCOCC2)o1 ZINC000004473891 132277491 /nfs/dbraw/zinc/27/74/91/132277491.db2.gz ZLNXJYLLTKMSPC-PTNGSMBKSA-N -1 0 401.806 2.436 50 10 HECARM O=C1[N-]N(c2ccc(I)cc2)C(=O)/C1=C/c1ccc(O)cc1 ZINC000003068633 557794700 /nfs/dbraw/zinc/79/47/00/557794700.db2.gz SJJLXHQNRCRKEW-NTEUORMPSA-N -1 0 406.179 2.458 50 10 HECARM O=C1[N-]C(=O)N(Cc2ccccc2)C(=O)/C1=C\NN1CCCC[C@H]1c1ccccn1 ZINC000004794692 559066141 /nfs/dbraw/zinc/06/61/41/559066141.db2.gz PJIFQFJWJAMFNT-FCUDFIOSSA-N -1 0 405.458 2.276 50 10 HECARM CCC(=O)N1N=C(c2c([O-])n(C)c(=S)n(C)c2=O)C[C@H]1c1ccc(N(C)C)cc1 ZINC000101494794 560796073 /nfs/dbraw/zinc/79/60/73/560796073.db2.gz XKGYJQPLCNBWGG-HNNXBMFYSA-N -1 0 415.519 2.313 50 10 HECARM Cc1csc(-c2coc3c(C)c([O-])c(CN4CCN(CCO)CC4)cc3c2=O)n1 ZINC000020057493 568586796 /nfs/dbraw/zinc/58/67/96/568586796.db2.gz SQJYZQMGTGFFDS-UHFFFAOYSA-N -1 0 415.515 2.349 50 10 HECARM O=C([O-])CCN1C(=O)/C(=C2\C(=O)Nc3ccc(Br)cc32)SC1=S ZINC000000966832 568758387 /nfs/dbraw/zinc/75/83/87/568758387.db2.gz ZILGMVUCXJAIFQ-ZHACJKMWSA-N -1 0 413.274 2.447 50 10 HECARM C[C@H](C(=O)[O-])N1C(=O)/C(=C2/C(=O)Nc3ccc(Br)cc32)SC1=S ZINC000000966818 568758407 /nfs/dbraw/zinc/75/84/07/568758407.db2.gz PENCVLQJAJOEOA-QLKNVKLRSA-N -1 0 413.274 2.446 50 10 HECARM CCN1C(=O)[N-]C(=O)/C(=C\c2cn(CC(=O)N3CCC(C)CC3)c3ccccc23)C1=O ZINC000005867602 568826952 /nfs/dbraw/zinc/82/69/52/568826952.db2.gz XQFRKASMBZXJRT-LDADJPATSA-N -1 0 422.485 2.382 50 10 HECARM CCCN1C(=O)/C(=C\c2cc(Cl)c(OCC(=O)[O-])c(OC)c2)C(=O)N(C)C1=O ZINC000575443051 569028175 /nfs/dbraw/zinc/02/81/75/569028175.db2.gz RCMBTGMKWMPBCR-WDZFZDKYSA-N -1 0 410.810 2.026 50 10 HECARM O=C([O-])CCN1C(=O)C[C@H](N2C(=O)/C(=C/C=C/c3ccccc3)SC2=S)C1=O ZINC000001796993 569053274 /nfs/dbraw/zinc/05/32/74/569053274.db2.gz CJSIAZNEOJCHLA-AUKFAXFOSA-N -1 0 416.480 2.046 50 10 HECARM COC(=O)c1sccc1S(=O)(=O)[N-]c1ccc(NS(C)(=O)=O)c(Cl)c1 ZINC000013007939 569406759 /nfs/dbraw/zinc/40/67/59/569406759.db2.gz KAXDLQHRGUFONA-UHFFFAOYSA-N -1 0 424.909 2.360 50 10 HECARM COc1ccc(/C=C2\C(=O)[N-]C(=O)N(C)C2=O)cc1COc1ccc(NC(C)=O)cc1 ZINC000008994233 571208191 /nfs/dbraw/zinc/20/81/91/571208191.db2.gz ULSCXOPBQMEYKJ-WOJGMQOQSA-N -1 0 423.425 2.324 50 10 HECARM O=C1[N-]C(=O)C(=Cc2ccccc2OS(=O)(=O)c2ccc3ccccc3c2)C(=O)N1 ZINC000002948778 557773857 /nfs/dbraw/zinc/77/38/57/557773857.db2.gz TYKWVWZIPNDCAR-UHFFFAOYSA-N -1 0 422.418 2.357 50 10 HECARM Cc1cccc(NC(=O)COc2ccc(Cl)cc2C=C2C(=O)[N-]C(=O)NC2=O)c1 ZINC000002818877 560732369 /nfs/dbraw/zinc/73/23/69/560732369.db2.gz HHFPZMKWBWDQDU-UHFFFAOYSA-N -1 0 413.817 2.415 50 10 HECARM COc1ccc(N2C(=O)[N-]C(=O)C(=CNCCc3c[nH]c4ccccc34)C2=O)cc1 ZINC000003771422 568868216 /nfs/dbraw/zinc/86/82/16/568868216.db2.gz KUJMENMMMIVRAP-AQTBWJFISA-N -1 0 404.426 2.476 50 10 HECARM O=C([O-])CCCC(=O)N1CCN(c2ccc3c(c2)C(=O)c2ccccc2C3=O)CC1 ZINC000004535276 132278097 /nfs/dbraw/zinc/27/80/97/132278097.db2.gz VFXCOXIGGJVMKZ-UHFFFAOYSA-N -1 0 406.438 2.366 50 10 HECARM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(CC(N)=O)c4ccccc34)C2=O)cc1 ZINC000004738523 132286321 /nfs/dbraw/zinc/28/63/21/132286321.db2.gz LTBAXSPEQCPEGO-LICLKQGHSA-N -1 0 402.410 2.101 50 10 HECARM COc1cccc(N2C(=O)C(=CNc3ccc(NC(C)=O)cc3)C(=O)[N-]C2=S)c1 ZINC000013786027 558593311 /nfs/dbraw/zinc/59/33/11/558593311.db2.gz MJFQGDFDSAHXRM-GZTJUZNOSA-N -1 0 410.455 2.397 50 10 HECARM COc1cc(N2CCOCC2)ccc1/C=C1\C(=O)[N-]C(=O)N(Cc2ccccc2)C1=O ZINC000016183373 558775664 /nfs/dbraw/zinc/77/56/64/558775664.db2.gz FSQDNUDLXQQUMS-CPNJWEJPSA-N -1 0 421.453 2.194 50 10 HECARM COc1cccc(N2C(=O)[N-]C(=O)C(=Cc3c(C)[n-]n(-c4ccccc4)c3=O)C2=O)c1 ZINC000100373148 559134627 /nfs/dbraw/zinc/13/46/27/559134627.db2.gz WAWZALGVVBGSPT-ZCWPUFOUSA-N -1 0 418.409 2.243 50 10 HECARM CS(=O)(=O)Nc1ccc(O)c(C(=O)Nc2cc(Cl)cc([N+](=O)[O-])c2[O-])c1 ZINC000095467299 568624530 /nfs/dbraw/zinc/62/45/30/568624530.db2.gz OTZXIRVODZGAIX-UHFFFAOYSA-N -1 0 401.784 2.283 50 10 HECARM O=C1[N-]N(c2ccc(I)cc2)C(=O)/C1=C\c1ccc(O)cc1O ZINC000008435023 569003044 /nfs/dbraw/zinc/00/30/44/569003044.db2.gz UDSAIGJDGQVEOV-QPEQYQDCSA-N -1 0 422.178 2.164 50 10 HECARM COc1ccc(CN2C(=O)[N-]C(=O)C(=CNc3ccc(NC(C)=O)cc3)C2=O)cc1 ZINC000008997124 571209147 /nfs/dbraw/zinc/20/91/47/571209147.db2.gz CPAGMLYOCYWFRW-WOJGMQOQSA-N -1 0 408.414 2.228 50 10 HECARM COc1cccc(N2C(=O)[N-]C(=O)C(=Cc3cc(OC)c(OC)cc3OC)C2=O)c1 ZINC000004808939 132289131 /nfs/dbraw/zinc/28/91/31/132289131.db2.gz HWUPIMUUMALDCY-NVNXTCNLSA-N -1 0 412.398 2.387 50 10 HECARM O=C1[N-]C(=O)N(Cc2cccs2)C(=O)C1=CNc1ccc(N2CCOCC2)cc1 ZINC000006398823 132310798 /nfs/dbraw/zinc/31/07/98/132310798.db2.gz SYRCZQUJAHRMRM-SFQUDFHCSA-N -1 0 412.471 2.159 50 10 HECARM O=C(c1ccccc1)c1cc(Cl)ccc1[N-]S(=O)(=O)c1c[nH]c(=O)[nH]c1=O ZINC000032553939 526798776 /nfs/dbraw/zinc/79/87/76/526798776.db2.gz VDCXOIXVXMEUKO-UHFFFAOYSA-N -1 0 405.819 2.161 50 10 HECARM COc1cc(N2CCCC2)c(OC)cc1/C=C1\C(=O)[N-]C(=O)N(c2cccnc2)C1=O ZINC000012631545 536825359 /nfs/dbraw/zinc/82/53/59/536825359.db2.gz VCCHVYDVXQWSJI-MHWRWJLKSA-N -1 0 422.441 2.365 50 10 HECARM CC(=O)N1C(=O)/C(=C2\SC(=S)N([C@@H](C(=O)[O-])C(C)C)C2=O)c2ccccc21 ZINC000001774354 557286472 /nfs/dbraw/zinc/28/64/72/557286472.db2.gz DZKFMNCMVVFKFB-NXXVSJRMSA-N -1 0 404.469 2.260 50 10 HECARM CCOC(=O)c1cc([N-]S(=O)(=O)c2cccc3nonc32)cc(C(=O)OCC)c1 ZINC000017091797 558820268 /nfs/dbraw/zinc/82/02/68/558820268.db2.gz OLTCVCVHRBTIJG-UHFFFAOYSA-N -1 0 419.415 2.377 50 10 HECARM O=C1[N-]N(c2ccc(I)cc2)C(=O)/C1=C\c1ccc(O)cc1 ZINC000072336391 558896889 /nfs/dbraw/zinc/89/68/89/558896889.db2.gz SJJLXHQNRCRKEW-ZROIWOOFSA-N -1 0 406.179 2.458 50 10 HECARM CSCC[C@H](NC(=O)c1ccc(/C=C2/SC(=S)N(C)C2=O)cc1)C(=O)[O-] ZINC000004942295 559213469 /nfs/dbraw/zinc/21/34/69/559213469.db2.gz VQQPDFLILDZGGL-OQZOHAQUSA-N -1 0 410.542 2.454 50 10 HECARM Cc1cc(C)cc(-n2c(=O)[nH]c([O-])c(C3=NN[C@H](c4ccc(N(C)C)cc4)C3)c2=O)c1 ZINC000101762997 560800845 /nfs/dbraw/zinc/80/08/45/560800845.db2.gz LJONAVQUWPHHAT-SFHVURJKSA-N -1 0 419.485 2.353 50 10 HECARM COCCN1C(=O)CCc2cc([N-]S(=O)(=O)c3cccc4nsnc43)ccc21 ZINC000096399791 568749085 /nfs/dbraw/zinc/74/90/85/568749085.db2.gz PQMYIXPOZNOUJA-UHFFFAOYSA-N -1 0 418.500 2.418 50 10 HECARM COc1cc(Br)cc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)c1O ZINC000001191425 557236452 /nfs/dbraw/zinc/23/64/52/557236452.db2.gz VQJSYFMXNHPXHS-YCRREMRBSA-N -1 0 404.263 2.449 50 10 HECARM COc1ccc(/C=C2/C(=O)[N-]C(=O)N(C)C2=O)cc1COc1ccc(NC(C)=O)cc1 ZINC000013765984 558591234 /nfs/dbraw/zinc/59/12/34/558591234.db2.gz ULSCXOPBQMEYKJ-WQRHYEAKSA-N -1 0 423.425 2.324 50 10 HECARM COc1cc([O-])c(CN2CCN(CCO)CC2)c2oc(-c3ccccc3)cc(=O)c12 ZINC000020623441 568638210 /nfs/dbraw/zinc/63/82/10/568638210.db2.gz RAOVIVFCXSOPOO-UHFFFAOYSA-N -1 0 410.470 2.284 50 10 biogenic HECARM [O-]C(c1cccs1)=C1[C@@H](c2ccc(O)c(O)c2)NC(=S)N[C@]1(O)C(F)(F)F ZINC000057531386 568852175 /nfs/dbraw/zinc/85/21/75/568852175.db2.gz NPWJRDXXBDLFEB-YWPYICTPSA-N -1 0 418.418 2.428 50 10 HECARM O=C1[N-]C(=O)C(=Cc2cccc(OS(=O)(=O)c3ccc4ccccc4c3)c2)C(=O)N1 ZINC000008860892 571128302 /nfs/dbraw/zinc/12/83/02/571128302.db2.gz HYVDYMCJRLCPAS-UHFFFAOYSA-N -1 0 422.418 2.357 50 10 HECARM COc1ccc(CCN2C(=O)[N-]C(=O)C(=CNc3cccc(F)c3)C2=O)cc1OC ZINC000009357843 571251220 /nfs/dbraw/zinc/25/12/20/571251220.db2.gz BSGLLMVMGIXAJN-FOWTUZBSSA-N -1 0 413.405 2.460 50 10 HECARM COc1ccc(CCN2C(=O)[N-]C(=O)C(=CNc3ccc(F)cc3)C2=O)cc1OC ZINC000009109497 571222444 /nfs/dbraw/zinc/22/24/44/571222444.db2.gz RXKROZOVXNMNDG-VBKFSLOCSA-N -1 0 413.405 2.460 50 10 HECARM