smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)Nc1ccccc1Sc1ccccc1 ZINC000017075449 220203715 /nfs/dbraw/zinc/20/37/15/220203715.db2.gz OBWXFODKMAXEFK-QABNGEJJSA-N -1 0 367.470 4.523 40 0 FJABRM COc1cccc(O[C@@H](Cc2ccccc2Oc2ccccc2)C(=O)[O-])c1 ZINC000225139331 206471097 /nfs/dbraw/zinc/47/10/97/206471097.db2.gz ISSMCMQKXRUWFP-NRFANRHFSA-N -1 0 364.397 4.562 40 0 FJABRM COc1ccc(Cl)cc1S(=O)(=O)[N-]c1ccccc1-c1ccccc1 ZINC000022258999 211344844 /nfs/dbraw/zinc/34/48/44/211344844.db2.gz UVYDPXWOJLBJML-UHFFFAOYSA-N -1 0 373.861 4.816 40 0 FJABRM COc1c(Cl)cc(C(=O)[O-])cc1NC(=O)/C=C/c1ccc(C(C)C)cc1 ZINC000020145121 211269467 /nfs/dbraw/zinc/26/94/67/211269467.db2.gz RVNPOMDLQPJXMM-RMKNXTFCSA-N -1 0 373.836 4.822 40 0 FJABRM Cc1ccc(-c2ccc(C(=O)Nc3ccc(C(=O)[O-])c(O)c3)o2)cc1Cl ZINC000020140321 211268401 /nfs/dbraw/zinc/26/84/01/211268401.db2.gz 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C[C@@H]1O[C@@H]2c3ccc(C(=O)[O-])cc3OC(C)(C)[C@H]2C[C@@H]1c1ccccc1 ZINC000257202942 534212125 /nfs/dbraw/zinc/21/21/25/534212125.db2.gz ANYRKJMGNHRREI-HKVPTBLXSA-N -1 0 352.430 4.806 40 0 FJABRM CCCCOc1cccc(C(=O)n2c(C)c(C(=O)[O-])c3ccccc32)c1 ZINC000216957309 520900496 /nfs/dbraw/zinc/90/04/96/520900496.db2.gz VLPCZSRIBTWDLE-UHFFFAOYSA-N -1 0 351.402 4.515 40 0 FJABRM CC(C)(C)OC(=O)N1CCC[C@H]1c1ccc(-c2ccc(C(=O)[O-])cc2)cn1 ZINC000257302256 526407814 /nfs/dbraw/zinc/40/78/14/526407814.db2.gz SCDOGYHXUFNGNQ-SFHVURJKSA-N -1 0 368.433 4.519 40 0 FJABRM CC1(C)Oc2ccc(-c3ccccc3)cc2[C@@H]2O[C@H](CC(=O)[O-])CC[C@H]21 ZINC000257229531 527815065 /nfs/dbraw/zinc/81/50/65/527815065.db2.gz FYLJKFYJKSNBQK-CDXJDZJCSA-N -1 0 352.430 4.836 40 0 FJABRM CC(C)=CCC/C(C)=C/CC/C(C)=C/CSC[C@@H](NC(C)=O)C(=O)[O-] ZINC000004534076 560198601 /nfs/dbraw/zinc/19/86/01/560198601.db2.gz XTURYZYJYQRJDO-DZIKFAHUSA-N -1 0 367.555 4.728 40 0 in-vitro FJABRM O=C1S/C(=C\c2cc(Cl)c([O-])c(Cl)c2)C(=O)N1c1ccccc1 ZINC000408815400 568602252 /nfs/dbraw/zinc/60/22/52/568602252.db2.gz HOGLRSHJDLHHPO-JYRVWZFOSA-N -1 0 366.225 4.940 40 0 FJABRM CC1(C)c2cc(CCC(=O)[O-])ccc2N[C@H]2c3cccc(Cl)c3OC[C@H]21 ZINC000585263531 570482016 /nfs/dbraw/zinc/48/20/16/570482016.db2.gz VSBWKCZDNZKIKJ-BEFAXECRSA-N -1 0 371.864 4.810 40 0 FJABRM CCOc1ccccc1-c1ccc(C(=O)[O-])c(Cc2cccc(F)c2)n1 ZINC000585265407 570482276 /nfs/dbraw/zinc/48/22/76/570482276.db2.gz MDTQHIJWBODDAV-UHFFFAOYSA-N -1 0 351.377 4.575 40 0 FJABRM O=C(C=C([O-])c1ccccc1)C[C@](O)(/C=C/c1ccccc1)c1ccccc1 ZINC000101857787 570513407 /nfs/dbraw/zinc/51/34/07/570513407.db2.gz MUWXSVQCTMZWEZ-YFDWJFFGSA-N -1 0 370.448 4.820 40 0 FJABRM CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC=C(C(=O)[O-])C[C@]4(C)[C@H]3CC[C@]12C ZINC000118934964 570560889 /nfs/dbraw/zinc/56/08/89/570560889.db2.gz GBQYYMYMCZFUMS-UMWWKMARSA-N -1 0 360.494 4.582 40 0 FJABRM O=C([O-])c1ccc(CSc2nnc(C34CC5CC(CC(C5)C3)C4)o2)cc1 ZINC000408582716 570564398 /nfs/dbraw/zinc/56/43/98/570564398.db2.gz PKQFVCDWXNYVGK-UHFFFAOYSA-N -1 0 370.474 4.528 40 0 FJABRM CCOc1cc(/C=N/c2ccc(CC)cc2)cc(Cl)c1OCC(=O)[O-] ZINC000008084312 570610442 /nfs/dbraw/zinc/61/04/42/570610442.db2.gz CWACJUQYSONYFJ-SRZZPIQSSA-N -1 0 361.825 4.515 40 0 FJABRM Cc1ccc(/N=C/c2cc(Cl)c(OCC(=O)[O-])c(Cl)c2)c(C)c1 ZINC000008368501 570625498 /nfs/dbraw/zinc/62/54/98/570625498.db2.gz LDPWPYAFRYKOCV-DNTJNYDQSA-N -1 0 352.217 4.824 40 0 FJABRM CCCCc1ccc([N-]S(=O)(=O)c2cc(C(C)C)ccc2OC)cc1 ZINC000408700924 570655371 /nfs/dbraw/zinc/65/53/71/570655371.db2.gz OHLVODMKHZTLEA-UHFFFAOYSA-N -1 0 361.507 4.962 40 0 FJABRM O=c1cc(CSc2nc3ccccc3s2)[n-]n1-c1ccc(F)cc1 ZINC000014162650 570845009 /nfs/dbraw/zinc/84/50/09/570845009.db2.gz FWWGCJFMJJBLRM-UHFFFAOYSA-N -1 0 357.435 4.619 40 0 FJABRM Cc1cc(NC(=O)c2sc3ccccc3c2Cl)cc(C(=O)[O-])c1O ZINC000020139507 570911407 /nfs/dbraw/zinc/91/14/07/570911407.db2.gz XLNBPGPQNUIKNN-UHFFFAOYSA-N -1 0 361.806 4.519 40 0 FJABRM O=C([O-])[C@@H](Cc1ccc(Br)cc1)Oc1cccc2ccccc21 ZINC000225066633 571012908 /nfs/dbraw/zinc/01/29/08/571012908.db2.gz JVYDDSZCIUUWGT-GOSISDBHSA-N -1 0 371.230 4.677 40 0 FJABRM COc1ccc(Cl)cc1C[C@@H](Oc1cccc2ccccc21)C(=O)[O-] ZINC000225121254 571016381 /nfs/dbraw/zinc/01/63/81/571016381.db2.gz JJAYWRAYWJTLJS-LJQANCHMSA-N -1 0 356.805 4.577 40 0 FJABRM COc1cccc(O[C@H](Cc2ccccc2Oc2ccccc2)C(=O)[O-])c1 ZINC000225139370 571018146 /nfs/dbraw/zinc/01/81/46/571018146.db2.gz ISSMCMQKXRUWFP-OAQYLSRUSA-N -1 0 364.397 4.562 40 0 FJABRM COc1cc(C)c(S(=O)(=O)Nc2ccc(Cl)cc2C)cc1C(C)C ZINC000225269137 571025218 /nfs/dbraw/zinc/02/52/18/571025218.db2.gz PNGBJTDBDCZUII-UHFFFAOYSA-N -1 0 367.898 4.890 40 0 FJABRM CCCCCOc1cc(C)ccc1S(=O)(=O)[N-]c1ccc(CC)cc1 ZINC000028252108 571028749 /nfs/dbraw/zinc/02/87/49/571028749.db2.gz FMOUOEHWSDEXIC-UHFFFAOYSA-N -1 0 361.507 4.927 40 0 FJABRM O=S(=O)([N-]c1ccc(F)c(Cl)c1)c1c(Cl)cccc1Cl ZINC000001454496 571064580 /nfs/dbraw/zinc/06/45/80/571064580.db2.gz DFBWLUJMZIMVAJ-UHFFFAOYSA-N -1 0 354.617 4.587 40 0 FJABRM N#Cc1c(/N=C/c2ccc(-c3cccc(C(=O)[O-])c3)o2)sc2c1CCC2 ZINC000003030704 571146816 /nfs/dbraw/zinc/14/68/16/571146816.db2.gz SFWJAJXKEPKOHR-SSDVNMTOSA-N -1 0 362.410 4.817 40 0 FJABRM O=C(C=C([O-])c1ccccc1)C[C@](O)(/C=C\c1ccccc1)c1ccccc1 ZINC000072188381 571177912 /nfs/dbraw/zinc/17/79/12/571177912.db2.gz MUWXSVQCTMZWEZ-AQLJSXSMSA-N -1 0 370.448 4.820 40 0 FJABRM CC/C=C\C[C@@H](O)/C=C/C=C\C/C=C\C=C\[C@H](O)CCCCCC(=O)[O-] ZINC000035876755 571204549 /nfs/dbraw/zinc/20/45/49/571204549.db2.gz JUBMLVBCKBUAQW-LGGHEYRBSA-N -1 0 362.510 4.715 40 0 in-vitro FJABRM CCOc1cc(/C=N/c2ccc(C)cc2C)cc(Cl)c1OCC(=O)[O-] ZINC000006959520 571297737 /nfs/dbraw/zinc/29/77/37/571297737.db2.gz ONRRSMKHGLGJAK-UFFVCSGVSA-N -1 0 361.825 4.570 40 0 FJABRM COc1ccc(Cl)c2c1N[C@H](c1ccccc1C(=O)[O-])[C@H]1CC=C[C@H]21 ZINC000008115873 571300347 /nfs/dbraw/zinc/30/03/47/571300347.db2.gz XQRVQMVKPHOHRY-PZROIBLQSA-N -1 0 355.821 4.873 40 0 FJABRM COc1ccc(Cl)c2c1N[C@H](c1ccccc1C(=O)[O-])[C@@H]1CC=C[C@H]21 ZINC000008115940 571300500 /nfs/dbraw/zinc/30/05/00/571300500.db2.gz XQRVQMVKPHOHRY-IUUKEHGRSA-N -1 0 355.821 4.873 40 0 FJABRM CCN(CC)c1ccc(/C=C(\Sc2nc3ccccc3[nH]2)C(=O)[O-])cc1 ZINC000052595521 571306471 /nfs/dbraw/zinc/30/64/71/571306471.db2.gz VRGDLHWKLHMCAC-AQTBWJFISA-N -1 0 367.474 4.627 40 0 FJABRM CCOc1cc(/C=C/C(=O)[O-])cc(Cl)c1OCc1cccc(F)c1 ZINC000107598368 571306780 /nfs/dbraw/zinc/30/67/80/571306780.db2.gz NNDICIYOFCAZCB-VOTSOKGWSA-N -1 0 350.773 4.555 40 0 FJABRM COc1ccccc1[C@@H]1Nc2ccc(C(=O)[O-])cc2[C@H]2c3ccccc3C[C@H]21 ZINC000104377917 571306843 /nfs/dbraw/zinc/30/68/43/571306843.db2.gz IYWAWLBGIFSDDP-PTUXOGIPSA-N -1 0 371.436 4.864 40 0 FJABRM O=C([O-])Cc1sc(Nc2ccccc2Cl)nc1-c1ccc(F)cc1 ZINC000141702009 571307207 /nfs/dbraw/zinc/30/72/07/571307207.db2.gz SOUNJOYOJDQVSC-UHFFFAOYSA-N -1 0 362.813 4.973 40 0 FJABRM Cc1ccc(-c2ccc(Br)cc2)n1Cc1ccc(C(=O)[O-])cc1 ZINC000165965368 571307317 /nfs/dbraw/zinc/30/73/17/571307317.db2.gz JCKYZMCZOPVMGO-UHFFFAOYSA-N -1 0 370.246 4.973 40 0 FJABRM CC(C)(C)OC(=O)N1CCC[C@@H]1c1cccc(-c2cccc(C(=O)[O-])c2)n1 ZINC000257331019 571321754 /nfs/dbraw/zinc/32/17/54/571321754.db2.gz XRAXPCYEZKVZEY-GOSISDBHSA-N -1 0 368.433 4.519 40 0 FJABRM COc1ccc(C(=O)[O-])cc1NC(=O)c1sc2ccccc2c1Cl ZINC000020139486 210235800 /nfs/dbraw/zinc/23/58/00/210235800.db2.gz LZFBNDOIETXGIG-UHFFFAOYSA-N -1 0 361.806 4.514 40 0 FJABRM COc1cc(/C=C/C(=O)[O-])cc(Cl)c1OCc1ccccc1Cl ZINC000006180900 210086181 /nfs/dbraw/zinc/08/61/81/210086181.db2.gz VOHASCDWSJQEIM-VOTSOKGWSA-N -1 0 353.201 4.679 40 0 FJABRM O=C([O-])c1ccccc1-c1ccccc1C(=O)Nc1ccc2c(c1)CCC2 ZINC000004898516 219621905 /nfs/dbraw/zinc/62/19/05/219621905.db2.gz WRBZHVVRPXPVGW-UHFFFAOYSA-N -1 0 357.409 4.793 40 0 FJABRM O=C([O-])c1cccc(CSc2ncccc2-c2nc3ccccc3[nH]2)c1 ZINC000001329582 203999256 /nfs/dbraw/zinc/99/92/56/203999256.db2.gz SVAMEIVICMBGEG-UHFFFAOYSA-N -1 0 361.426 4.615 40 0 FJABRM CC[C@H](c1cccc(Br)c1)[C@H](C(=O)[O-])c1ccc(OC)cc1 ZINC000001609001 204013025 /nfs/dbraw/zinc/01/30/25/204013025.db2.gz DUKFXBHKTLPGGV-IAGOWNOFSA-N -1 0 363.251 4.820 40 0 FJABRM O=C([O-])c1ccc2nc(-c3cccc(F)c3)c(-c3cccc(F)c3)nc2c1 ZINC000002950844 204070578 /nfs/dbraw/zinc/07/05/78/204070578.db2.gz YLXOKMPPDOHQPB-UHFFFAOYSA-N -1 0 362.335 4.940 40 0 FJABRM Cc1ccc2[nH]c(S[C@@H](Cc3ccc(C)cc3Cl)C(=O)[O-])nc2c1 ZINC000004626255 204151785 /nfs/dbraw/zinc/15/17/85/204151785.db2.gz OIJCUTVJENGLLV-INIZCTEOSA-N -1 0 360.866 4.621 40 0 FJABRM CCCCCOc1ccc(C(=O)Oc2ccc(/C=C/C(=O)[O-])cc2)cc1 ZINC000005418830 204208571 /nfs/dbraw/zinc/20/85/71/204208571.db2.gz KNEOZMGRBAHCRA-VGOFMYFVSA-N -1 0 354.402 4.573 40 0 FJABRM CCCC[C@@H](C(=O)[O-])c1nc(-c2ccc(Cl)cc2)n(-c2ccccc2)n1 ZINC000005793181 204226210 /nfs/dbraw/zinc/22/62/10/204226210.db2.gz QMMUHEHXJPWIQI-QGZVFWFLSA-N -1 0 369.852 4.946 40 0 FJABRM CC(C)=CCC[C@@](C)(O)[C@H]1Cc2cc(C(=O)[O-])cc(CC=C(C)C)c2O1 ZINC000014611869 220128563 /nfs/dbraw/zinc/12/85/63/220128563.db2.gz GZLIPAFSJXROEC-DENIHFKCSA-N -1 0 358.478 4.694 40 0 biogenic,in-vitro FJABRM CCC1CCC(c2ccc(C(=O)[O-])cc2I)CC1 ZINC000039951843 211710252 /nfs/dbraw/zinc/71/02/52/211710252.db2.gz YMDSJUWEVJSDLM-UHFFFAOYSA-N -1 0 358.219 4.673 40 0 FJABRM CC(C)[C@H]1O[C@H]2c3cccc(C(C)(C)C)c3OC(C)(C)[C@@H]2C[C@@H]1C(=O)[O-] ZINC000257278035 206614837 /nfs/dbraw/zinc/61/48/37/206614837.db2.gz OAMKSSKSSPIBPK-HPBDAGMYSA-N -1 0 360.494 4.958 40 0 FJABRM Cc1ccc(NC(=O)COc2c(C(=O)[O-])ccc3ccccc32)cc1Cl ZINC000013086000 211022148 /nfs/dbraw/zinc/02/21/48/211022148.db2.gz XDIPEGNLJBWQCX-UHFFFAOYSA-N -1 0 369.804 4.517 40 0 FJABRM COc1c(Cl)cc(C(=O)Nc2ccc(C(=O)[O-])c(Cl)c2)cc1Cl ZINC000020142532 220315660 /nfs/dbraw/zinc/31/56/60/220315660.db2.gz DBMBHTMFCFBQDP-UHFFFAOYSA-N -1 0 374.607 4.606 40 0 FJABRM COc1ccc(-c2nc(-c3ccccc3)sc2CC(=O)[O-])cc1Cl ZINC000095097178 221847823 /nfs/dbraw/zinc/84/78/23/221847823.db2.gz JKKIPUXIQICJDM-UHFFFAOYSA-N -1 0 359.834 4.766 40 0 FJABRM O=C(C[C@H](c1ccccc1)c1c(=O)oc2ccccc2c1[O-])c1ccccc1 ZINC000006252410 560205478 /nfs/dbraw/zinc/20/54/78/560205478.db2.gz PJKDVDQLFSFEBL-LJQANCHMSA-N -1 0 370.404 4.904 40 0 in-vitro FJABRM CCOc1cc(OC)ccc1-c1ccc(C(=O)[O-])c(CC2CCCC2)n1 ZINC000585265031 570482306 /nfs/dbraw/zinc/48/23/06/570482306.db2.gz FNMDDLGQANHYSG-UHFFFAOYSA-N -1 0 355.434 4.587 40 0 FJABRM CCOc1ccc(Cl)cc1S(=O)(=O)[N-]c1cccc2ccccc21 ZINC000408560063 570554244 /nfs/dbraw/zinc/55/42/44/570554244.db2.gz ZZBCXANLBFDDQC-UHFFFAOYSA-N -1 0 361.850 4.693 40 0 FJABRM O=C([O-])c1cccc(NCc2ccccc2OCc2cccc(F)c2)c1 ZINC000408609246 570582260 /nfs/dbraw/zinc/58/22/60/570582260.db2.gz MNYVKFCNRDURFA-UHFFFAOYSA-N -1 0 351.377 4.715 40 0 FJABRM O=C([O-])c1ccccc1[C@@H]1Nc2c(Br)cccc2[C@H]2C=CC[C@@H]21 ZINC000007093107 570585714 /nfs/dbraw/zinc/58/57/14/570585714.db2.gz HTBBRTZJVUAYCG-NVGCLXPQSA-N -1 0 370.246 4.974 40 0 FJABRM CCc1ccc(/N=C/c2cc(Cl)c(OCC(=O)[O-])c(Cl)c2)cc1 ZINC000008084302 570610334 /nfs/dbraw/zinc/61/03/34/570610334.db2.gz QVLKVHZOYTZWEQ-AWQFTUOYSA-N -1 0 352.217 4.770 40 0 FJABRM 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endogenous,in-man FJABRM O=C([O-])c1cn(C(=O)c2cccc(OCc3ccccc3)c2)c2ccccc12 ZINC000216942316 571153815 /nfs/dbraw/zinc/15/38/15/571153815.db2.gz BMTBWJQNCXKBKD-UHFFFAOYSA-N -1 0 371.392 4.607 40 0 FJABRM CC(C)[C@H]1O[C@H]2c3cccc(C(F)(F)F)c3OC(C)(C)[C@@H]2C[C@@H]1C(=O)[O-] ZINC000257261307 571155369 /nfs/dbraw/zinc/15/53/69/571155369.db2.gz LGQSGAAELFBEID-MYPMTAMASA-N -1 0 372.383 4.679 40 0 FJABRM CC/C=C\C/C=C\C/C=C\C/C=C\C[C@@H](O)[C@@H](O)C/C=C\CCC(=O)[O-] ZINC000034961954 571170294 /nfs/dbraw/zinc/17/02/94/571170294.db2.gz DPZIOENSPXELQY-JYFGGXQQSA-N -1 0 362.510 4.715 40 0 in-vitro FJABRM CC/C=C\C/C=C\C/C=C\C[C@@H](O)[C@@H](O)C/C=C\C/C=C\CCC(=O)[O-] ZINC000034961962 571170548 /nfs/dbraw/zinc/17/05/48/571170548.db2.gz OAZUCYZBXHOCES-VABGYXHOSA-N -1 0 362.510 4.715 40 0 in-vitro FJABRM Fc1ccc(CN2CCCC[C@@H]2c2ccnc([N-]c3nccs3)n2)cc1 ZINC000072377426 571186021 /nfs/dbraw/zinc/18/60/21/571186021.db2.gz QXVNFQUSZHBMLL-QGZVFWFLSA-N -1 0 369.469 4.543 40 0 FJABRM CC(C)(C)c1ccccc1[N-]S(=O)(=O)c1ccccc1Br ZINC000007056510 571278086 /nfs/dbraw/zinc/27/80/86/571278086.db2.gz GETQXMRQLVEQFK-UHFFFAOYSA-N -1 0 368.296 4.547 40 0 FJABRM COc1ccc(Nc2nc(-c3ccc(C)c(C)c3)c(CC(=O)[O-])s2)cc1 ZINC000005023164 571294913 /nfs/dbraw/zinc/29/49/13/571294913.db2.gz PVRNFEVUVIIBPJ-UHFFFAOYSA-N -1 0 368.458 4.806 40 0 FJABRM Cc1cc([N+](=O)[O-])c2c(c1C)[C@@H]1C=CC[C@H]1[C@H](c1ccc(C(=O)[O-])cc1)N2 ZINC000006962836 571297934 /nfs/dbraw/zinc/29/79/34/571297934.db2.gz CHHLXWQFMBTNCS-MDZRGWNJSA-N -1 0 364.401 4.736 40 0 FJABRM CC(C)Oc1ccccc1/C=C(\Sc1nc2ccccc2[nH]1)C(=O)[O-] ZINC000007342921 571298593 /nfs/dbraw/zinc/29/85/93/571298593.db2.gz HMAQVGSMRVHYBI-BOPFTXTBSA-N -1 0 354.431 4.568 40 0 FJABRM CCOc1ccc(Cl)cc1/C=C(\Sc1nc2ccccc2[nH]1)C(=O)[O-] ZINC000007342925 571298596 /nfs/dbraw/zinc/29/85/96/571298596.db2.gz BDZPPTIMMRGFOI-YBEGLDIGSA-N -1 0 374.849 4.833 40 0 FJABRM COc1ccc(Cl)cc1/C=C(\Sc1nc2ccccc2o1)C(=O)[O-] ZINC000007603097 571299146 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COc1ccc(-c2c(=O)oc3ccc(C)cc3c2-c2cc(O)cc(O)c2)cc1 ZINC000002573905 571339053 /nfs/dbraw/zinc/33/90/53/571339053.db2.gz LRUMHVPVYNSVTH-UHFFFAOYSA-N -1 0 374.392 4.855 40 0 FJABRM CC(C)COC(=O)N=c1[n-]nc(COc2ccc(C(C)(C)C)cc2)s1 ZINC000003668685 571352190 /nfs/dbraw/zinc/35/21/90/571352190.db2.gz BMALNFRWUWZDAC-UHFFFAOYSA-N -1 0 363.483 4.619 40 0 FJABRM Cc1cc(O[C@@H](Cc2cccc(C(F)(F)F)c2)C(=O)[O-])ccc1Cl ZINC000225093947 222827776 /nfs/dbraw/zinc/82/77/76/222827776.db2.gz WVKUKICFVXNIJB-HNNXBMFYSA-N -1 0 358.743 4.742 40 0 FJABRM CC(C)c1ccccc1O[C@H](Cc1cccc(C(F)(F)F)c1)C(=O)[O-] ZINC000225094180 209798032 /nfs/dbraw/zinc/79/80/32/209798032.db2.gz YRWKOWCMKWHXBY-QGZVFWFLSA-N -1 0 352.352 4.904 40 0 FJABRM CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC=C(C(=O)[O-])C[C@]4(C)[C@H]3CC[C@]12C ZINC000004743118 219602574 /nfs/dbraw/zinc/60/25/74/219602574.db2.gz GBQYYMYMCZFUMS-WZYQIZRJSA-N -1 0 360.494 4.582 40 0 FJABRM O=C([O-])c1ccc2oc(-c3cc(Br)ccc3Cl)nc2c1 ZINC000156890863 209368299 /nfs/dbraw/zinc/36/82/99/209368299.db2.gz BYFNFCZRQOMHKV-UHFFFAOYSA-N -1 0 352.571 4.609 40 0 FJABRM Cc1cc2c(cc1C)N[C@@H]1C(=O)[C@@H](c3ccc(Cl)c(Cl)c3)OC1=N2 ZINC000104239762 209259729 /nfs/dbraw/zinc/25/97/29/209259729.db2.gz QQMNRAXTEHFMRE-NVXWUHKLSA-N -1 0 361.228 4.775 40 0 FJABRM O=C1C([O-])=C(c2ccccc2Cl)S(=O)(=O)C1c1ccccc1Cl ZINC000104259956 209259419 /nfs/dbraw/zinc/25/94/19/209259419.db2.gz ULIHRPBVESNGFO-UHFFFAOYSA-N -1 0 369.225 4.575 40 0 FJABRM CC(C)=CCC[C@@](C)(O)[C@@H]1Cc2cc(C(=O)[O-])cc(CC=C(C)C)c2O1 ZINC000014611867 220128233 /nfs/dbraw/zinc/12/82/33/220128233.db2.gz GZLIPAFSJXROEC-SIKLNZKXSA-N -1 0 358.478 4.694 40 0 biogenic,in-vitro FJABRM O=C([O-])c1ccccc1C(=O)c1cccc2c(Br)cccc12 ZINC000001651973 206891338 /nfs/dbraw/zinc/89/13/38/206891338.db2.gz CLKBMCKEDALDRQ-UHFFFAOYSA-N -1 0 355.187 4.532 40 0 FJABRM CCCCCOc1ccc2cc(S(=O)(=O)[N-]c3cccnc3)ccc2c1 ZINC000041091704 208280235 /nfs/dbraw/zinc/28/02/35/208280235.db2.gz BCSGEZLBOSADFV-UHFFFAOYSA-N -1 0 370.474 4.605 40 0 FJABRM Cc1ccc(C(=O)[O-])cc1NC(=O)/C=C/c1ccc(-c2ccc(F)cc2)o1 ZINC000020145364 220316531 /nfs/dbraw/zinc/31/65/31/220316531.db2.gz CEAZVOMXVQJOBA-PKNBQFBNSA-N -1 0 365.360 4.744 40 0 FJABRM Cc1cc(C(=O)[O-])ccc1NC(=O)COc1ccc(C2CCCCC2)cc1 ZINC000020144914 263378171 /nfs/dbraw/zinc/37/81/71/263378171.db2.gz RUYRXGTZNJJOJT-UHFFFAOYSA-N -1 0 367.445 4.758 40 0 FJABRM CC(C)(C)OC(=O)N1CCC[C@@H]1c1ccc(-c2cccc(C(=O)[O-])c2)cn1 ZINC000257279708 518807178 /nfs/dbraw/zinc/80/71/78/518807178.db2.gz OHUPVYVDCUQBQO-GOSISDBHSA-N -1 0 368.433 4.519 40 0 FJABRM CC(C)=CCC[C@](C)(O)[C@@H]1Cc2cc(C(=O)[O-])cc(CC=C(C)C)c2O1 ZINC000014611868 560222927 /nfs/dbraw/zinc/22/29/27/560222927.db2.gz GZLIPAFSJXROEC-UGKGYDQZSA-N -1 0 358.478 4.694 40 0 biogenic,in-vitro FJABRM CC[C@@H](O)[C@@H](O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)[O-] ZINC000027645279 571741539 /nfs/dbraw/zinc/74/15/39/571741539.db2.gz FFXKPSNQCPNORO-MWEXLPNRSA-N -1 0 362.510 4.715 40 0 endogenous,in-man FJABRM O=C([O-])c1cccc(NCc2cccc(OCc3cccc(F)c3)c2)c1 ZINC000408604787 570580772 /nfs/dbraw/zinc/58/07/72/570580772.db2.gz FVVDHHKKJWTNTQ-UHFFFAOYSA-N -1 0 351.377 4.715 40 0 FJABRM O=C([O-])CSc1ccc(NC(=O)c2cc3cc(Cl)ccc3o2)cc1 ZINC000408613784 570583839 /nfs/dbraw/zinc/58/38/39/570583839.db2.gz YEQYGDAAABVTQS-UHFFFAOYSA-N -1 0 361.806 4.515 40 0 FJABRM Cn1cc(/C=C(\Sc2nc3ccccc3o2)C(=O)[O-])c2ccccc21 ZINC000408634167 570606103 /nfs/dbraw/zinc/60/61/03/570606103.db2.gz PUOJYKBOILKUMC-YVLHZVERSA-N -1 0 350.399 4.537 40 0 FJABRM O=C([O-])c1cccc2c1N[C@H](c1ccccc1F)[C@H]1Cc3ccccc3[C@@H]21 ZINC000408995118 570709109 /nfs/dbraw/zinc/70/91/09/570709109.db2.gz JDPLLLGJVIUSTD-SESVDKBCSA-N -1 0 359.400 4.995 40 0 FJABRM O=C([O-])c1cccc2c1N[C@H](c1ccc(F)cc1)[C@@H]1Cc3ccccc3[C@H]21 ZINC000408995015 570709763 /nfs/dbraw/zinc/70/97/63/570709763.db2.gz KQUAONGFGFTUGA-NJDAHSKKSA-N -1 0 359.400 4.995 40 0 FJABRM COc1cccc([C@@H]2Nc3c(C(=O)[O-])cccc3[C@@H]3c4ccccc4C[C@@H]32)c1 ZINC000408998037 570710220 /nfs/dbraw/zinc/71/02/20/570710220.db2.gz QASDTNYQZGPLSB-FKBYEOEOSA-N -1 0 371.436 4.864 40 0 FJABRM COc1cccc([C@@H]2Nc3ccc(C(=O)[O-])cc3[C@H]3c4ccccc4C[C@H]32)c1 ZINC000409000258 570710555 /nfs/dbraw/zinc/71/05/55/570710555.db2.gz YBNPCTAUBXUANV-MZYLBHOOSA-N -1 0 371.436 4.864 40 0 FJABRM O=C([O-])c1ccc2c(c1)[C@@H]1c3ccccc3C[C@H]1[C@@H](c1ccc(F)cc1)N2 ZINC000409001534 570711047 /nfs/dbraw/zinc/71/10/47/570711047.db2.gz WKUQWUZAMGPZOL-BAGYTPMASA-N -1 0 359.400 4.995 40 0 FJABRM Cc1cc(C=O)c(C)n1-c1sc2c(c1C(=O)[O-])CC[C@@H](C(C)(C)C)C2 ZINC000008731404 570772383 /nfs/dbraw/zinc/77/23/83/570772383.db2.gz AIHXUSMULCCHAV-CQSZACIVSA-N -1 0 359.491 4.817 40 0 FJABRM Cc1nc([N-]c2ncc(C(=O)Nc3ccc(Cl)cc3)c(C)n2)sc1C ZINC000013610727 570780799 /nfs/dbraw/zinc/78/07/99/570780799.db2.gz XSIFDFNFMYMAAX-UHFFFAOYSA-N -1 0 373.869 4.508 40 0 FJABRM COc1ccc(N(c2ccc(C(=O)[O-])s2)c2ccc(OC)cc2)cc1 ZINC000016216867 570852441 /nfs/dbraw/zinc/85/24/41/570852441.db2.gz FUXJEHRDBNLGDE-UHFFFAOYSA-N -1 0 355.415 4.933 40 0 FJABRM CCCCCCOc1ccc(C(=O)Oc2ccc(/C=C/C(=O)[O-])cc2)cc1 ZINC000019075692 570879812 /nfs/dbraw/zinc/87/98/12/570879812.db2.gz AOTPPVBCXCBZHT-OVCLIPMQSA-N -1 0 368.429 4.963 40 0 FJABRM Cc1ccc(-c2nc(Nc3ccccc3F)sc2CC(=O)[O-])cc1C ZINC000021006014 570927671 /nfs/dbraw/zinc/92/76/71/570927671.db2.gz LOHUHQQTNXBNFM-UHFFFAOYSA-N -1 0 356.422 4.937 40 0 FJABRM COc1cc(Cl)c(C)cc1[N-]S(=O)(=O)c1ccc(C(C)C)cc1 ZINC000022259232 570942234 /nfs/dbraw/zinc/94/22/34/570942234.db2.gz VBWHKNSKKAQTRF-UHFFFAOYSA-N -1 0 353.871 4.581 40 0 FJABRM CCCCc1ccc([N-]S(=O)(=O)c2cc3c(cc2OC)CCCC3)cc1 ZINC000224061546 570975798 /nfs/dbraw/zinc/97/57/98/570975798.db2.gz JDIUXOFZDMLMDI-UHFFFAOYSA-N -1 0 373.518 4.717 40 0 FJABRM Cc1ccc(S[C@H](Cc2ccc(Br)cc2)C(=O)[O-])cc1 ZINC000225066963 571013076 /nfs/dbraw/zinc/01/30/76/571013076.db2.gz ITRCSGJVWVJHBX-OAHLLOKOSA-N -1 0 351.265 4.546 40 0 FJABRM COc1ccc(C)cc1C[C@H](Oc1ccc(-c2ccccc2)cc1)C(=O)[O-] ZINC000225117979 571016327 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571076518 /nfs/dbraw/zinc/07/65/18/571076518.db2.gz KJARMWYDUFWOEO-UHFFFAOYSA-N -1 0 373.518 4.807 40 0 FJABRM COc1cccc([C@@H]2Nc3c(C)c(C(=O)[O-])ccc3[C@@H]3C=CC[C@@H]32)c1OC ZINC000000886585 571145356 /nfs/dbraw/zinc/14/53/56/571145356.db2.gz QGLZAWVSTQHVDX-QEEYODRMSA-N -1 0 365.429 4.537 40 0 FJABRM CC/C=C\C/C=C\C/C=C\C[C@H](O)[C@H](O)C/C=C\C/C=C\CCC(=O)[O-] ZINC000034961957 571170262 /nfs/dbraw/zinc/17/02/62/571170262.db2.gz OAZUCYZBXHOCES-IJVXPCIKSA-N -1 0 362.510 4.715 40 0 in-vitro FJABRM CC/C=C\C[C@@H](O)[C@@H](O)C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)[O-] ZINC000034961978 571170456 /nfs/dbraw/zinc/17/04/56/571170456.db2.gz YXQCSWUATWXVGK-QCAYAECISA-N -1 0 362.510 4.715 40 0 in-vitro FJABRM O=C([O-])Cc1sc(-c2ccccc2)nc1-c1ccc(Br)cc1 ZINC000002955984 571275796 /nfs/dbraw/zinc/27/57/96/571275796.db2.gz VLABNHFFOMCDKP-UHFFFAOYSA-N -1 0 374.259 4.867 40 0 FJABRM CCCCCOC(=O)C1[C@H](c2ccccc2)C(C(=O)[O-])[C@@H]1c1ccccc1 ZINC000003666370 571276059 /nfs/dbraw/zinc/27/60/59/571276059.db2.gz 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