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-])c1ccc2c(c1)/C(=C/CN1CCN(c3ccc(F)cc3)CC1)c1ccccc1CO2 ZINC000003795069 132268048 /nfs/dbraw/zinc/26/80/48/132268048.db2.gz XKLBNNRVWVIUAH-BHGWPJFGSA-N -1 0 444.506 4.670 1 0 IJAFRM Cc1oc(-c2ccccc2)nc1COc1ccc(CCCCC[C@H]2OC(=O)[N-]C2=O)cc1 ZINC000003808336 562938367 /nfs/dbraw/zinc/93/83/67/562938367.db2.gz LDNQTQSVQJIVPS-JOCHJYFZSA-N -1 0 434.492 4.967 1 0 IJAFRM CC1=C(C(=O)OCc2ccccc2)[C@H](C2CCCCC2)NC(=O)N1CCCCCC(=O)[O-] ZINC000008022151 562948919 /nfs/dbraw/zinc/94/89/19/562948919.db2.gz AOHHBKYILDOQJD-QHCPKHFHSA-N -1 0 442.556 4.623 1 0 IJAFRM Cc1ccccc1NC(=O)Nc1ccc(CC(=O)Nc2cccc(CCC(=O)[O-])c2)cc1 ZINC000013474616 562988749 /nfs/dbraw/zinc/98/87/49/562988749.db2.gz UANHNVXLCSJABR-UHFFFAOYSA-N -1 0 431.492 4.837 1 0 IJAFRM O=C([O-])c1ccccc1NC(=O)c1ccc(N2CCSCC2)c(Oc2ccccc2)c1 ZINC000013611188 562997887 /nfs/dbraw/zinc/99/78/87/562997887.db2.gz SFINJZZPVDIOIU-UHFFFAOYSA-N -1 0 434.517 4.983 1 0 IJAFRM CCCCc1nc(Cl)c(C(=O)[O-])n1Cc1ccc(C2=C(c3nn[nH]n3)CCCC2)cc1 ZINC000013725536 563001310 /nfs/dbraw/zinc/00/13/10/563001310.db2.gz PAINEOUGVXNDCF-UHFFFAOYSA-N -1 0 440.935 4.624 1 0 IJAFRM CCCCn1nc(CCC)c(C(=O)[O-])c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013760994 563005066 /nfs/dbraw/zinc/00/50/66/563005066.db2.gz QVXFTFJRPUWBDF-UHFFFAOYSA-N -1 0 444.539 4.772 1 0 IJAFRM CC(=O)Nc1ccc(S(=O)(=O)[N-]c2onc(C)c2C)c(-c2ccc(CC(C)C)cc2)c1 ZINC000013782456 563006841 /nfs/dbraw/zinc/00/68/41/563006841.db2.gz STXYWCUVVCJPIR-UHFFFAOYSA-N -1 0 441.553 4.916 1 0 IJAFRM O=C([O-])CCCC/C=C(\c1ccc(-c2nc(C(=O)NCC3CC3)co2)cc1)c1cccnc1 ZINC000013782515 563006879 /nfs/dbraw/zinc/00/68/79/563006879.db2.gz ATTDTTWNDPANQN-GEVRCRHISA-N -1 0 445.519 4.953 1 0 IJAFRM CCCCOc1cccc([C@@H](O)/C=C/c2cccc(C[C@@H](O)c3cccc(C(=O)[O-])c3)n2)c1 ZINC000013833510 563011766 /nfs/dbraw/zinc/01/17/66/563011766.db2.gz VNVMCRUILIWSLZ-PYTLXRGNSA-N -1 0 447.531 4.982 1 0 IJAFRM Cc1c2c(c(C)c(O)c1C)[C@H](COc1ccc(C[C@@H]3SC(=O)[N-]C3=O)cc1)C(C)(C)O2 ZINC000025964119 563027718 /nfs/dbraw/zinc/02/77/18/563027718.db2.gz LQLNCTJDKPCCRB-ROUUACIJSA-N -1 0 441.549 4.545 1 0 IJAFRM CCCC[C@H](C)/C=C(\C)C(=O)O[C@@H]1CC[C@H](C(=O)[O-])[C@@]2(C)C[C@H]3[C@@H](C)CO[C@]3(O)C[C@H]12 ZINC000026472479 563032161 /nfs/dbraw/zinc/03/21/61/563032161.db2.gz QPSWVYBJANGZBF-KDRGIWJKSA-N -1 0 436.589 4.553 1 0 IJAFRM O=C(COc1ccc(OCCCCC[C@@H]2CCCO2)cc1)COc1ccc(C(=O)[O-])cc1 ZINC000027188321 563040323 /nfs/dbraw/zinc/04/03/23/563040323.db2.gz YRIPTLOUQICMIP-OAQYLSRUSA-N -1 0 442.508 4.530 1 0 IJAFRM O=C([O-])[C@@H]1C2c3ccccc3C(c3ccccc32)[C@@H]1C(=O)NCC1C2CC3CC(C2)CC1C3 ZINC000027191469 563040415 /nfs/dbraw/zinc/04/04/15/563040415.db2.gz GGWIMKUMRZRPQK-JZNUKTFYSA-N -1 0 441.571 4.783 1 0 IJAFRM CCOc1ccc(-c2[n-]c(S(=O)(=O)C(F)(F)C(F)F)nc2-c2ccccc2)cc1 ZINC000028220968 563051758 /nfs/dbraw/zinc/05/17/58/563051758.db2.gz HSSWMBDTTLFOLC-UHFFFAOYSA-N -1 0 428.407 4.774 1 0 IJAFRM CCOC(=O)[C@@H](C(=O)[O-])[C@@H]1CCc2cc(OCCc3nc(-c4ccccc4)oc3C)ccc21 ZINC000028565949 563058224 /nfs/dbraw/zinc/05/82/24/563058224.db2.gz WJKHDMILMYVVAG-FYYLOGMGSA-N -1 0 449.503 4.565 1 0 IJAFRM CCCNC(=S)O[C@@H](CCc1ccc(C[C@H](OCC)C(=O)[O-])cc1)c1ccccc1 ZINC000028822015 563065518 /nfs/dbraw/zinc/06/55/18/563065518.db2.gz YPMQGWDAIMUHGN-VXKWHMMOSA-N -1 0 429.582 4.694 1 0 IJAFRM C[C@H](c1c2c(cc(F)cc2S(C)(=O)=O)n2c1[C@H](CC(=O)[O-])CC2)c1ccc(Cl)cc1 ZINC000029052956 563073181 /nfs/dbraw/zinc/07/31/81/563073181.db2.gz UVIUTKCWXFOQKN-JSGCOSHPSA-N -1 0 449.931 4.951 1 0 IJAFRM Cc1oc(-c2ccc(C)cc2)nc1CCC(=O)c1ccc(C[C@H]2SC(=O)[N-]C2=O)s1 ZINC000029485114 563081289 /nfs/dbraw/zinc/08/12/89/563081289.db2.gz XPNNEAZUFGWQQM-LJQANCHMSA-N -1 0 440.546 4.730 1 0 IJAFRM CCO[C@H](Cc1ccc2c(ccn2Cc2nc(-c3ccccc3OC)oc2C)c1)C(=O)[O-] ZINC000034717669 563086985 /nfs/dbraw/zinc/08/69/85/563086985.db2.gz UVONRKUHROLAFB-HSZRJFAPSA-N -1 0 434.492 4.694 1 0 IJAFRM CN(C)C(=O)CN1CCn2c3cc(C(=O)[O-])ccc3c(C3CCCCC3)c2-c2ccccc21 ZINC000036350475 563093283 /nfs/dbraw/zinc/09/32/83/563093283.db2.gz OEMFLNNRPUAOBO-UHFFFAOYSA-N -1 0 445.563 4.962 1 0 IJAFRM Cc1cc(=O)c(-c2nnc([N-]c3ccccc3F)o2)nn1-c1c(Cl)cccc1Cl ZINC000036465015 563095279 /nfs/dbraw/zinc/09/52/79/563095279.db2.gz OQZGOBOZFTYYEP-UHFFFAOYSA-N -1 0 432.242 4.780 1 0 IJAFRM Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)NCc1ccc(OC(C)(C)C(=O)[O-])cc1 ZINC000037866953 563096018 /nfs/dbraw/zinc/09/60/18/563096018.db2.gz SJPXIGHMUPWWJA-UHFFFAOYSA-N -1 0 444.940 4.944 1 0 IJAFRM COC(=O)N(CC(=O)[O-])Cc1cccc(OCc2csc(-c3ccc(Cl)cc3)n2)c1 ZINC000049111162 563138253 /nfs/dbraw/zinc/13/82/53/563138253.db2.gz WSXXCBHTAHQUAG-UHFFFAOYSA-N -1 0 446.912 4.696 1 0 IJAFRM CC(C)(O)c1sc2c(C3CC3)c(Cc3cccc4ccccc43)cc(=O)n2c1C(=O)[O-] ZINC000058538437 563144068 /nfs/dbraw/zinc/14/40/68/563144068.db2.gz DIGCDJBQPBCQPK-UHFFFAOYSA-N -1 0 433.529 4.908 1 0 IJAFRM CC[C@@H](Cc1ccc(CCc2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1)C(=O)[O-] ZINC000072106121 563162950 /nfs/dbraw/zinc/16/29/50/563162950.db2.gz OBNPHXKERYVVBP-NRFANRHFSA-N -1 0 427.500 4.926 1 0 IJAFRM O=C([O-])CN1C(=O)S/C(=C\c2ccc(/C=C/c3ccc(C(F)(F)F)cc3)cc2)C1=O ZINC000072170734 563164933 /nfs/dbraw/zinc/16/49/33/563164933.db2.gz KKTXNFSGBYIOGC-LPZQWGDKSA-N -1 0 433.407 4.997 1 0 IJAFRM O=C([O-])c1cc(-c2ccc(/C=C3\CC(=O)N(CCc4ccccc4)C3=O)o2)ccc1Cl ZINC000073137873 563168737 /nfs/dbraw/zinc/16/87/37/563168737.db2.gz DEZRDYXSLDVJJT-SFQUDFHCSA-N -1 0 435.863 4.683 1 0 IJAFRM Cc1cc(C)c2c(c1C)O[C@](C)(COc1ccc(C[C@H]3SC(=O)[N-]C3=O)cc1)CC2 ZINC000073314445 563172417 /nfs/dbraw/zinc/17/24/17/563172417.db2.gz RUAAPYPVRBOYLH-YKSBVNFPSA-N -1 0 425.550 4.669 1 0 IJAFRM CC(F)(F)CCCCN1C(=O)[C@@H](CCOc2ccccc2CC(=O)[O-])Oc2ccccc21 ZINC000012358426 132340847 /nfs/dbraw/zinc/34/08/47/132340847.db2.gz UEKNGWKJBQFLMI-OAQYLSRUSA-N -1 0 447.478 4.702 1 0 IJAFRM CC(C)(C)C(=O)N/C(=C/c1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(=O)[O-] ZINC000001485948 562922231 /nfs/dbraw/zinc/92/22/31/562922231.db2.gz TZHPMUDTJGJDTC-LFIBNONCSA-N -1 0 435.307 4.834 1 0 IJAFRM CC[C@H](NC(=O)c1cc(OC)ccc1[N-]S(=O)(=O)c1ccc(C)cc1)c1ccccc1 ZINC000001912308 562925367 /nfs/dbraw/zinc/92/53/67/562925367.db2.gz JGSQIDXRWCCESW-QFIPXVFZSA-N -1 0 438.549 4.686 1 0 IJAFRM C[C@H](CCC(=O)[O-])[C@H]1CC[C@]2(C)[C@@H]3C(=O)C[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@@]12C ZINC000008830760 562964874 /nfs/dbraw/zinc/96/48/74/562964874.db2.gz DFWCSGAJNBBVMR-QQMZKVKBSA-N -1 0 446.628 4.891 1 0 IJAFRM O=C([O-])[C@H](Cc1ccc(OCCCc2ccccc2)cc1)NC(=O)OCc1ccccc1 ZINC000013731006 563001750 /nfs/dbraw/zinc/00/17/50/563001750.db2.gz JKVHVFPJZDFXAR-DEOSSOPVSA-N -1 0 433.504 4.620 1 0 IJAFRM CCCc1nc(C(C)C)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013745655 563003926 /nfs/dbraw/zinc/00/39/26/563003926.db2.gz HSFLACXCXSAPBI-UHFFFAOYSA-N -1 0 430.512 4.553 1 0 IJAFRM COc1ccc(NC(=O)/C=C/c2c(C(=O)[O-])[nH]c3cc(Cl)cc(Cl)c32)cc1OC ZINC000013761284 563005126 /nfs/dbraw/zinc/00/51/26/563005126.db2.gz WQVZUMRYVXXYQS-GQCTYLIASA-N -1 0 435.263 4.842 1 0 IJAFRM COc1ccc2c(ccc(Cc3ccccc3)c2C(=O)N(C)CC(=O)[O-])c1C(F)(F)F ZINC000013823582 563010333 /nfs/dbraw/zinc/01/03/33/563010333.db2.gz XBMRNDGZQJCNOA-UHFFFAOYSA-N -1 0 431.410 4.615 1 0 IJAFRM COc1ccc([C@@H]2c3nc(CC(C)C)ccc3[C@H](c3ccc4c(c3)OCO4)[C@H]2C(=O)[O-])cc1 ZINC000013859853 563012412 /nfs/dbraw/zinc/01/24/12/563012412.db2.gz BFGUYLRYXCFHGG-CCDWMCETSA-N -1 0 445.515 4.996 1 0 IJAFRM CC(C)c1c(CC[C@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)cn1-c1ccccc1 ZINC000013887133 563013743 /nfs/dbraw/zinc/01/37/43/563013743.db2.gz UBFHWBHHCSSZAB-FCHUYYIVSA-N -1 0 439.527 4.926 1 0 IJAFRM CN(CCOc1ccc(C[C@H](OCc2ccccc2)C(=O)[O-])cc1)c1nc2ccccc2o1 ZINC000026247950 563029967 /nfs/dbraw/zinc/02/99/67/563029967.db2.gz MVNGEUAUNZSXLM-DEOSSOPVSA-N -1 0 446.503 4.556 1 0 IJAFRM CCCCCC(=O)N[C@H](C)C(=O)S[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)[O-] ZINC000026573355 563033451 /nfs/dbraw/zinc/03/34/51/563033451.db2.gz QOPRVAOJXCZKHH-DYESRHJHSA-N -1 0 427.566 4.694 1 0 IJAFRM O=C([O-])C[C@@]1(O)C[C@@H](CCCCC[C@@H]2c3ccccc3-c3cc(Cl)ccc32)OC1=O ZINC000027106999 563039891 /nfs/dbraw/zinc/03/98/91/563039891.db2.gz RMCADNKAYOJSJA-OSWMTFESSA-N -1 0 428.912 4.924 1 0 IJAFRM CN(C)C(=O)Cn1c2cc(-c3nc(=O)o[n-]3)ccc2c(C2CCCCC2)c1-c1cccnc1 ZINC000028949685 563069401 /nfs/dbraw/zinc/06/94/01/563069401.db2.gz FUABIMCQCNQVHV-UHFFFAOYSA-N -1 0 445.523 4.595 1 0 IJAFRM CCN1C(=O)[C@@H](C)Oc2cc(C)c(-c3cc(/C=C/C(=O)[O-])ccc3OC(F)(F)F)cc21 ZINC000028952501 563069739 /nfs/dbraw/zinc/06/97/39/563069739.db2.gz WDEIYCPPGYCBAL-STMXVASLSA-N -1 0 435.398 4.792 1 0 IJAFRM Cc1[nH]c2ccccc2c1Cc1c(OC(=O)CCCC(=O)[O-])ccc2c(C)cc(=O)oc21 ZINC000029062449 563073733 /nfs/dbraw/zinc/07/37/33/563073733.db2.gz ZTDGEWIZYKUSBW-UHFFFAOYSA-N -1 0 433.460 4.642 1 0 IJAFRM Cc1oc(-c2ccc3ccccc3c2)nc1CCOc1ccc(C[C@H]2OC(=O)[N-]C2=O)cc1 ZINC000029330868 563078067 /nfs/dbraw/zinc/07/80/67/563078067.db2.gz ORAKYKWVSZVLTJ-HSZRJFAPSA-N -1 0 442.471 4.602 1 0 IJAFRM CCCc1nc2c(nccc2C)n1Cc1ccc(O[C@@H](C(=O)[O-])c2ccccc2OC)cc1 ZINC000029334095 563078201 /nfs/dbraw/zinc/07/82/01/563078201.db2.gz INLKHARSPJICMT-XMMPIXPASA-N -1 0 445.519 4.954 1 0 IJAFRM CN(Cc1nc2ccccc2[nH]1)C(=O)c1ccc2c(c1)Cc1ccccc1[C@H](CC(=O)[O-])C2 ZINC000029481976 563081123 /nfs/dbraw/zinc/08/11/23/563081123.db2.gz KCPOMQGFJBTQPI-NRFANRHFSA-N -1 0 439.515 4.540 1 0 IJAFRM CC(C)(Oc1ccccc1F)[C@@H]1OC[C@@H](C/C=C\CCC(=O)[O-])[C@H](c2cccnc2)O1 ZINC000036242412 563092294 /nfs/dbraw/zinc/09/22/94/563092294.db2.gz NJWKDECCDCFCCL-BIQUQMBWSA-N -1 0 429.488 4.920 1 0 IJAFRM O=C(c1cn(Cc2ccc(Cl)cc2)c2ccccc12)c1ncc(C(=O)c2cccnc2)[n-]1 ZINC000040791392 563106791 /nfs/dbraw/zinc/10/67/91/563106791.db2.gz RJMVTHMJMBHKET-UHFFFAOYSA-N -1 0 440.890 4.923 1 0 IJAFRM Cc1cccc(Cl)c1NC(=O)Nc1cc2ccccc2cc1C(=O)N[C@@H](C)C(=O)[O-] ZINC000040846127 563107469 /nfs/dbraw/zinc/10/74/69/563107469.db2.gz JAQGDQRYIMDENI-ZDUSSCGKSA-N -1 0 425.872 4.649 1 0 IJAFRM COC(=O)N(CC(=O)[O-])[C@@H](C)c1cccc(OCc2coc(-c3ccc(Cl)cc3)n2)c1 ZINC000049051958 563136970 /nfs/dbraw/zinc/13/69/70/563136970.db2.gz WUZGKDCLUSLLOH-AWEZNQCLSA-N -1 0 444.871 4.788 1 0 IJAFRM CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3ccccc3OCc3n[nH]c(=O)[n-]3)cc2)n1 ZINC000049111778 563138196 /nfs/dbraw/zinc/13/81/96/563138196.db2.gz GYPRMKOUJUFZMB-UHFFFAOYSA-N -1 0 445.567 4.831 1 0 IJAFRM C[C@@H](c1ccc(F)cc1)n1c2c(cc(F)cc2S(C)(=O)=O)c2c1[C@@H](CC(=O)[O-])CCC2 ZINC000064559093 563155872 /nfs/dbraw/zinc/15/58/72/563155872.db2.gz KGFDNQQQBPWRCG-DZGCQCFKSA-N -1 0 447.503 4.827 1 0 IJAFRM COc1cc2c(c(OC)c1OC)[C@]1(c3ccccc3)CCCC[C@H]1[C@@H]2[N-]C(=O)C(F)(F)F ZINC000066123901 563159347 /nfs/dbraw/zinc/15/93/47/563159347.db2.gz MYVXRWZWNSSKHO-QUZZAMIASA-N -1 0 449.469 4.922 1 0 IJAFRM CN(c1nc2cc(Cl)ccc2o1)[C@H]1CCc2c(c3cc(F)ccc3n2CC(=O)[O-])C1 ZINC000072317224 563168426 /nfs/dbraw/zinc/16/84/26/563168426.db2.gz RTCRXOFWAFWEMW-AWEZNQCLSA-N -1 0 427.863 4.653 1 0 IJAFRM CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OCC3CCCCC3)cc2)cc1)C(=O)[O-] ZINC000073138426 563168714 /nfs/dbraw/zinc/16/87/14/563168714.db2.gz HYHSCIRXKWYYGI-HSZRJFAPSA-N -1 0 445.581 4.700 1 0 IJAFRM CCC(CC)n1nc(C)c(C(=O)N[C@@H](C)C(C)(C)C)c1[N-]S(=O)(=O)c1ccc(C)cc1 ZINC000073221558 563170608 /nfs/dbraw/zinc/17/06/08/563170608.db2.gz OJRNTTNUFPSZAN-KRWDZBQOSA-N -1 0 448.633 4.826 1 0 IJAFRM O=C([O-])C1=CNC=C(C(=O)OC/C=C/c2ccccc2)[C@H]1c1cccc(C(F)(F)F)c1 ZINC000084653621 563175033 /nfs/dbraw/zinc/17/50/33/563175033.db2.gz CJBYVDGIUVDKNQ-FKIZTMCRSA-N -1 0 429.394 4.501 1 0 IJAFRM NC(=O)c1cccc(Cn2ccc3cc(-c4cc(-c5ccccc5)cc(=O)n4[O-])ccc32)c1 ZINC000095562723 563182761 /nfs/dbraw/zinc/18/27/61/563182761.db2.gz ZTHCOUPARGEBHK-UHFFFAOYSA-N -1 0 435.483 4.522 1 0 IJAFRM O=C([O-])C[C@H]1O[C@H](c2cccc(Cl)c2)[C@H](c2ccc(Cl)cc2)N(CC2CC2)C1=O ZINC000095604514 563193702 /nfs/dbraw/zinc/19/37/02/563193702.db2.gz PLSLYOZGYCPTIL-HLAWJBBLSA-N -1 0 434.319 4.888 1 0 IJAFRM O=S(=O)([N-]c1ncccn1)c1ccc(Nc2ccnc3cc(C(F)(F)F)ccc32)cc1 ZINC000096935007 563199402 /nfs/dbraw/zinc/19/94/02/563199402.db2.gz YCVHKIQXNJGKMQ-UHFFFAOYSA-N -1 0 445.426 4.588 1 0 IJAFRM CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)[O-])n1Cc1ccc(C(=O)OC)cc1 ZINC000001552599 562922957 /nfs/dbraw/zinc/92/29/57/562922957.db2.gz VLBXGWVMDLCSAY-CPNJWEJPSA-N -1 0 438.549 4.833 1 0 IJAFRM CC1=C(C(=O)OCc2ccccc2)[C@@H](C2CCCCC2)NC(=O)N1CCCCCC(=O)[O-] ZINC000008022152 562948946 /nfs/dbraw/zinc/94/89/46/562948946.db2.gz AOHHBKYILDOQJD-HSZRJFAPSA-N -1 0 442.556 4.623 1 0 IJAFRM CCCCc1oc2ccccc2c1COc1cccc(/C(C)=C/Cn2oc(=O)[n-]c2=O)c1 ZINC000013558172 562993503 /nfs/dbraw/zinc/99/35/03/562993503.db2.gz RRTCWSDHRZBKEL-GHRIWEEISA-N -1 0 434.492 4.901 1 0 IJAFRM CCN(CC)C(=O)/C=C(\C)c1ccc(O[C@H](C)c2ccccc2)c(OCCC(=O)[O-])c1 ZINC000013782711 563006855 /nfs/dbraw/zinc/00/68/55/563006855.db2.gz DJXROUSKBAICOZ-WNZNBFKUSA-N -1 0 425.525 4.952 1 0 IJAFRM Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(COc1ccc(CC3SC(=O)[N-]C3=O)cc1)O2 ZINC000013813210 563009001 /nfs/dbraw/zinc/00/90/01/563009001.db2.gz BJWJSFCBOIUATF-DEOSSOPVSA-N -1 0 441.549 4.939 1 0 IJAFRM CCCCc1nc(Br)c(CO)n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000013823682 563010339 /nfs/dbraw/zinc/01/03/39/563010339.db2.gz SWNYCCJZPKFKMO-UHFFFAOYSA-N -1 0 443.341 4.894 1 0 IJAFRM COc1ccc([C@@H]2c3nc(C4CC4)ccc3[C@H](c3ccc4c(c3)OCO4)[C@H]2C(=O)[O-])cc1 ZINC000013859855 563012374 /nfs/dbraw/zinc/01/23/74/563012374.db2.gz YZQQVZQBQWFHTP-KMDXXIMOSA-N -1 0 429.472 4.675 1 0 IJAFRM CSCC[C@H](NC(=O)c1ccc(COc2ccccc2)cc1-c1ccccc1)C(=O)[O-] ZINC000026012411 563028461 /nfs/dbraw/zinc/02/84/61/563028461.db2.gz AHWXHWAYVLZNSQ-QHCPKHFHSA-N -1 0 435.545 4.869 1 0 IJAFRM CCCCCCS(=O)(=O)c1ccc([O-])c(C(=O)Nc2ccc(Br)cc2)c1 ZINC000026732728 563036042 /nfs/dbraw/zinc/03/60/42/563036042.db2.gz CQEAWKDWQAFRIR-UHFFFAOYSA-N -1 0 440.359 4.761 1 0 IJAFRM COc1ccc(OC(C)(C)[C@@H]2OC[C@@H](C/C=C\CCC(=O)[O-])[C@@H](c3cccnc3)O2)cc1 ZINC000027758366 563046835 /nfs/dbraw/zinc/04/68/35/563046835.db2.gz NMPKWSGKXTTWBD-NWCMJKHSSA-N -1 0 441.524 4.789 1 0 IJAFRM COc1ccc(OC(C)(C)[C@@H]2OC[C@H](C/C=C\CCC(=O)[O-])[C@@H](c3cccnc3)O2)cc1 ZINC000027758369 563046954 /nfs/dbraw/zinc/04/69/54/563046954.db2.gz NMPKWSGKXTTWBD-DBIZQGMDSA-N -1 0 441.524 4.789 1 0 IJAFRM CC(C)c1cc(-c2ccccn2)c(-c2ccc(F)cc2)n1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-] ZINC000028332434 563052513 /nfs/dbraw/zinc/05/25/13/563052513.db2.gz SWMDOQTXCVNFGS-FRBHRHKVSA-N -1 0 438.499 4.537 1 0 IJAFRM O=C([O-])CSc1nc2scc(-c3ccc(F)cc3)c2c(=O)n1-c1ccc(F)cc1 ZINC000028355229 563053297 /nfs/dbraw/zinc/05/32/97/563053297.db2.gz MUTLTXODZRUAIS-UHFFFAOYSA-N -1 0 430.457 4.569 1 0 IJAFRM COc1ccc(/C=C/NC(=O)[C@@H](c2csc3ccc(Cl)cc32)[P@@](=O)([O-])O)cc1 ZINC000028604316 563059781 /nfs/dbraw/zinc/05/97/81/563059781.db2.gz ROERCQZZPQATNB-GFOMBABLSA-N -1 0 437.841 4.569 1 0 IJAFRM O=C([O-])c1c(Sc2ccc3c(c2)OCO3)c2ccccc2n1Cc1ccc2c(c1)OCO2 ZINC000028770470 563064380 /nfs/dbraw/zinc/06/43/80/563064380.db2.gz LTMNIPISSYOICK-UHFFFAOYSA-N -1 0 447.468 4.996 1 0 IJAFRM CCN(C(=O)Nc1ccc(N(C)C)cc1)[C@@H]1Cc2ccc(SC(C)(C)C(=O)[O-])cc2C1 ZINC000028971938 563071199 /nfs/dbraw/zinc/07/11/99/563071199.db2.gz MSGOOQGXEBKSLS-HXUWFJFHSA-N -1 0 441.597 4.729 1 0 IJAFRM CCCc1c(OCCCOc2cc(O)c(OC)cc2CC)ccc2c1O[C@H](C(=O)[O-])CC2 ZINC000029405153 563079520 /nfs/dbraw/zinc/07/95/20/563079520.db2.gz PSTYZGXBVHSCTQ-NRFANRHFSA-N -1 0 444.524 4.542 1 0 IJAFRM COc1ccc(COC[C@H](Cn2ccnc2)OCCCCCCC(C)(C)C(=O)[O-])cc1 ZINC000029485147 563081307 /nfs/dbraw/zinc/08/13/07/563081307.db2.gz FTDUSELGSKYTFQ-QFIPXVFZSA-N -1 0 432.561 4.555 1 0 IJAFRM Cc1nc(-c2ccccc2)sc1CCC(=O)c1ccc(C[C@H]2SC(=O)[N-]C2=O)cc1 ZINC000029551597 563081962 /nfs/dbraw/zinc/08/19/62/563081962.db2.gz UUQLCIIIQFYTTB-HXUWFJFHSA-N -1 0 436.558 4.828 1 0 IJAFRM Cc1cc(C(=O)[O-])nn1Cc1cc(Br)ccc1OCc1ccc(Cl)cc1 ZINC000038335063 563097494 /nfs/dbraw/zinc/09/74/94/563097494.db2.gz DFTFCGBEORNTBO-UHFFFAOYSA-N -1 0 435.705 4.933 1 0 IJAFRM Cn1nc(-c2ccc(C(C)(C)C)cc2)cc1C(=O)NCc1ccc(OC(C)(C)C(=O)[O-])cc1 ZINC000040847207 563107611 /nfs/dbraw/zinc/10/76/11/563107611.db2.gz MNZSYDYUUQTJOB-UHFFFAOYSA-N -1 0 449.551 4.557 1 0 IJAFRM Cc1cc(CNC(=O)c2cc(-c3ccc(C(C)(C)C)cc3)n[nH]2)ccc1OC(C)(C)C(=O)[O-] ZINC000040872869 563109116 /nfs/dbraw/zinc/10/91/16/563109116.db2.gz IFNFZYFWAKNNLC-UHFFFAOYSA-N -1 0 449.551 4.855 1 0 IJAFRM CC(=O)Nc1ccc(S(=O)(=O)[N-]c2sccc2-c2nc3ccccc3s2)cc1 ZINC000043013778 563116632 /nfs/dbraw/zinc/11/66/32/563116632.db2.gz ODQGWSGUWHYYIZ-UHFFFAOYSA-N -1 0 429.548 4.784 1 0 IJAFRM CC(C)Oc1ccc(-c2nc(-c3ccc4c(cnn4CCC(=O)[O-])c3)no2)cc1Cl ZINC000043200483 563119353 /nfs/dbraw/zinc/11/93/53/563119353.db2.gz LQLSNUILWKRYFM-UHFFFAOYSA-N -1 0 426.860 4.669 1 0 IJAFRM Cc1c2cc3c(cc2oc(=O)c1CC(=O)Nc1ccc(CC(=O)[O-])cc1)occ3C(C)(C)C ZINC000095583387 563188317 /nfs/dbraw/zinc/18/83/17/563188317.db2.gz OCTFNVALURDXBB-UHFFFAOYSA-N -1 0 447.487 4.953 1 0 IJAFRM O=C([O-])c1cc2ccc(N3C(=S)N=NC3c3ccc(Br)cc3)cc2s1 ZINC000096273188 563196841 /nfs/dbraw/zinc/19/68/41/563196841.db2.gz AWHJTPGLKCTERK-UHFFFAOYSA-N -1 0 432.324 4.898 1 0 IJAFRM CCCc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000000586651 562918255 /nfs/dbraw/zinc/91/82/55/562918255.db2.gz WRGYXZZSOWWPCK-UHFFFAOYSA-N -1 0 438.491 4.582 1 0 IJAFRM CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nc(=O)o[n-]2)cc1 ZINC000001534343 562922478 /nfs/dbraw/zinc/92/24/78/562922478.db2.gz IOQKVJURDVVOQT-UHFFFAOYSA-N -1 0 444.535 4.941 1 0 IJAFRM COc1cccc(OC)c1-c1ccc(C[C@H](Nc2ccc(C(F)(F)F)cn2)C(=O)[O-])cc1 ZINC000013439322 562986157 /nfs/dbraw/zinc/98/61/57/562986157.db2.gz VSBVRUFXHYLPLE-KRWDZBQOSA-N -1 0 446.425 4.892 1 0 IJAFRM CCOc1ccc2c(c1)C(c1ccc(OC)cc1)=C(C(=O)[O-])[C@@H](c1ccc3c(c1)OCO3)O2 ZINC000013473378 562988333 /nfs/dbraw/zinc/98/83/33/562988333.db2.gz KMZQBJHEQFQYGF-RUZDIDTESA-N -1 0 446.455 4.843 1 0 IJAFRM COCCCC1=C(C(=O)[O-])[C@H](c2ccc3c(c2)OCO3)Oc2ccc(OC(C)C)cc21 ZINC000013473466 562988423 /nfs/dbraw/zinc/98/84/23/562988423.db2.gz ILXGDKSIYZRHDA-QHCPKHFHSA-N -1 0 426.465 4.601 1 0 IJAFRM CC(=O)Nc1c2ccccc2c(Br)cc1C([O-])(C(F)(F)F)C(F)(F)F ZINC000013489831 562990104 /nfs/dbraw/zinc/99/01/04/562990104.db2.gz MLWUFYIOPMICQS-UHFFFAOYSA-N -1 0 430.142 4.873 1 0 IJAFRM CCCCc1nc(Cl)c(C(=O)N(C)C)n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000013823713 563010350 /nfs/dbraw/zinc/01/03/50/563010350.db2.gz WTRHWVHNOGUURI-UHFFFAOYSA-N -1 0 439.943 4.994 1 0 IJAFRM Cc1cc(C)c(OC[C@@H](O)C[C@@H](O)CC(=O)[O-])c([C@H](CC(C)C)c2ccc(F)cc2)c1 ZINC000013824688 563010397 /nfs/dbraw/zinc/01/03/97/563010397.db2.gz YXCVOFSBSRBCGH-BHIFYINESA-N -1 0 432.532 4.586 1 0 IJAFRM CC[C@@H](OC(C)=O)c1cc(=O)oc2c(C(=O)[C@@H](C)CC)c(O)c(CC=C(C)C)c([O-])c12 ZINC000014586071 563014665 /nfs/dbraw/zinc/01/46/65/563014665.db2.gz CIJFRPODNXMJFU-SUMWQHHRSA-N -1 0 430.497 4.956 1 0 endogenous,in-man IJAFRM CCCC[C@@H](C)/C=C(\C)C(=O)O[C@@H]1CC[C@H](C(=O)[O-])[C@@]2(C)C[C@H]3[C@H](C)CO[C@]3(O)C[C@H]12 ZINC000026472737 563032117 /nfs/dbraw/zinc/03/21/17/563032117.db2.gz QPSWVYBJANGZBF-KDTUEABWSA-N -1 0 436.589 4.553 1 0 IJAFRM O=C([O-])[C@H]1C2c3ccccc3C(c3ccccc32)[C@@H]1C(=O)NCC1C2CC3CC(C2)CC1C3 ZINC000027191463 563040300 /nfs/dbraw/zinc/04/03/00/563040300.db2.gz GGWIMKUMRZRPQK-DMLWRHDMSA-N -1 0 441.571 4.783 1 0 IJAFRM O=C([O-])[C@@H]1C2c3ccccc3C(c3ccccc32)[C@H]1C(=O)NCC1C2CC3CC(C2)CC1C3 ZINC000027191478 563040424 /nfs/dbraw/zinc/04/04/24/563040424.db2.gz GGWIMKUMRZRPQK-DUMMMFFUSA-N -1 0 441.571 4.783 1 0 IJAFRM Nc1nc(Sc2cccc(C(=O)[O-])c2)nc2c1cnn2-c1cc(Cl)cc(Cl)c1 ZINC000027894824 563048175 /nfs/dbraw/zinc/04/81/75/563048175.db2.gz VMKXGWAFTLIOAX-UHFFFAOYSA-N -1 0 432.292 4.554 1 0 IJAFRM CC[C@@H](C)c1ncc(CCC(=O)[O-])n1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 ZINC000028569483 563058891 /nfs/dbraw/zinc/05/88/91/563058891.db2.gz LMISZOHBOVWDSZ-LLVKDONJSA-N -1 0 438.368 4.715 1 0 IJAFRM O=C([O-])C[C@]1(c2ccccc2)C[C@@H]1c1ccc(OCCc2ccc3c(n2)NCCC3)cc1 ZINC000028648275 563060946 /nfs/dbraw/zinc/06/09/46/563060946.db2.gz NBJXZASLJVKFNT-SQHAQQRYSA-N -1 0 428.532 4.961 1 0 IJAFRM O=C([O-])C[C@@]1(c2ccccc2)C[C@H]1c1ccc(OCCc2ccc3c(n2)NCCC3)cc1 ZINC000028648280 563060988 /nfs/dbraw/zinc/06/09/88/563060988.db2.gz NBJXZASLJVKFNT-RPLLCQBOSA-N -1 0 428.532 4.961 1 0 IJAFRM CC[C@H](C(=O)Nc1ccc2cn(Cc3ccc(C(=O)[O-])cc3OC)nc2c1)c1ccccc1 ZINC000029469033 563080473 /nfs/dbraw/zinc/08/04/73/563080473.db2.gz DVHALFAMJSURJG-QFIPXVFZSA-N -1 0 443.503 4.924 1 0 IJAFRM O=C(c1c([O-])n(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)c1=O)c1ccccc1 ZINC000034947192 563088592 /nfs/dbraw/zinc/08/85/92/563088592.db2.gz ZXDQEEWIYKWQDG-UHFFFAOYSA-N -1 0 425.271 4.872 1 0 IJAFRM O=C([O-])CCCCCCN1C(=S)CC[C@@H]1/C=C/[C@@H](O)Cc1cccc(C(F)(F)F)c1 ZINC000036403352 563095160 /nfs/dbraw/zinc/09/51/60/563095160.db2.gz SLVHGRRYWCUFLN-AYLUNBTKSA-N -1 0 443.531 4.992 1 0 IJAFRM O=C(N/C=C/c1ccc(F)c(F)c1)[C@H](c1csc2ccc(Cl)cc21)[P@](=O)([O-])O ZINC000038309791 563097409 /nfs/dbraw/zinc/09/74/09/563097409.db2.gz PITXXAVRRFWMAI-RTRPANQVSA-N -1 0 443.795 4.839 1 0 IJAFRM Cc1cc(C(=O)[O-])nn1Cc1cc(Br)ccc1OCc1ccccc1Cl ZINC000038335065 563097516 /nfs/dbraw/zinc/09/75/16/563097516.db2.gz NKARCIYVXKTTNZ-UHFFFAOYSA-N -1 0 435.705 4.933 1 0 IJAFRM Cc1ccc2c(c1)[C@H](CC(=O)[O-])CC21CCN(C(=O)NC2C3CC4CC(C3)CC2C4)CC1 ZINC000045357853 563132805 /nfs/dbraw/zinc/13/28/05/563132805.db2.gz NNJVHRDAROUEEZ-SAHIFPJFSA-N -1 0 436.596 4.825 1 0 IJAFRM CC(C)[C@H](NC(=O)c1cc2c3ccccc3n(CCCc3ccccc3)c2cn1)C(=O)[O-] ZINC000049112984 563138358 /nfs/dbraw/zinc/13/83/58/563138358.db2.gz QDWBHLQUCXCRBI-DEOSSOPVSA-N -1 0 429.520 4.661 1 0 IJAFRM C[C@@H]1C[C@@H](N(C(=O)CC(=O)[O-])c2ccccc2)c2ccccc2N1C(=O)c1ccccc1 ZINC000049785556 563139755 /nfs/dbraw/zinc/13/97/55/563139755.db2.gz OHZMOPGOBJMVSY-WZONZLPQSA-N -1 0 428.488 4.675 1 0 IJAFRM O=S(=O)(NC[C@H](c1ccccc1)[NH+]1CCCCCC1)c1ccc(Cl)cc1Cl ZINC000058519386 563143952 /nfs/dbraw/zinc/14/39/52/563143952.db2.gz YLQQOTSPLJIVLY-LJQANCHMSA-N -1 0 427.397 4.889 1 0 IJAFRM O=c1cc(-c2ccncc2)[n-]n1[C@@H]1C[C@H](C(F)(F)F)Nc2c1cccc2C(F)(F)F ZINC000064277733 563152557 /nfs/dbraw/zinc/15/25/57/563152557.db2.gz BUFFIBMYZIZXSJ-HUUCEWRRSA-N -1 0 428.336 4.525 1 0 IJAFRM Cc1ccc(-c2cc(C(=O)[O-])n(C[C@H](O)COc3cccc4[nH]c5ccccc5c43)n2)cc1 ZINC000064447596 563153217 /nfs/dbraw/zinc/15/32/17/563153217.db2.gz MAOGGXFMPFBABF-SFHVURJKSA-N -1 0 441.487 4.631 1 0 IJAFRM COc1cc2c(c(OC)c1OC)[C@]1(c3ccccc3)CCCC[C@@H]1[C@@H]2[N-]C(=O)C(F)(F)F ZINC000066123899 563159337 /nfs/dbraw/zinc/15/93/37/563159337.db2.gz MYVXRWZWNSSKHO-HFXUHXBXSA-N -1 0 449.469 4.922 1 0 IJAFRM CCC[C@@H](Oc1cnn(-c2ccc(CC)cc2)c1)c1ccc(C(=O)NCCC(=O)[O-])cc1 ZINC000073240594 563171309 /nfs/dbraw/zinc/17/13/09/563171309.db2.gz FQLLFPNDAZADIR-HSZRJFAPSA-N -1 0 435.524 4.559 1 0 IJAFRM [O-]C1=NC(=S)S/C1=C\c1c(-c2ccc(F)cc2)nc2sc(C(F)(F)F)nn12 ZINC000073315636 563172498 /nfs/dbraw/zinc/17/24/98/563172498.db2.gz ZVEUNHZGOPHDLG-UITAMQMPSA-N -1 0 430.433 4.945 1 0 IJAFRM O=C([O-])Cc1cnc(C(=O)c2ccc(NC(=O)c3cc4ccccc4[nH]3)cc2)c2ccccc12 ZINC000084635566 563174830 /nfs/dbraw/zinc/17/48/30/563174830.db2.gz FTOVPRQTSOBIGA-UHFFFAOYSA-N -1 0 449.466 4.827 1 0 IJAFRM Cc1c(C2=NN(Cc3ccccc3)C(=O)[C@@H]3CCCC[C@H]23)c2cc(F)ccc2n1CC(=O)[O-] ZINC000095561530 563182434 /nfs/dbraw/zinc/18/24/34/563182434.db2.gz YEUCKJPQRHLXHN-VQTJNVASSA-N -1 0 447.510 4.726 1 0 IJAFRM O=C([O-])C1CCN(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1 ZINC000095562291 563182591 /nfs/dbraw/zinc/18/25/91/563182591.db2.gz LTOLUCFUWWZXSN-UHFFFAOYSA-N -1 0 447.520 4.923 1 0 IJAFRM CC(=O)OC[C@@H]1C[C@]23C[C@H]1CC[C@@H]2[C@]1(C)CCC[C@@](COC(=O)C(C)C)(C(=O)[O-])[C@H]1CC3 ZINC000070457440 291387086 /nfs/dbraw/zinc/38/70/86/291387086.db2.gz MBXIJWMIPXCEQF-AXRFVADWSA-N -1 0 448.600 4.843 1 0 biogenic,in-vitro IJAFRM O=C([O-])c1ccccc1OCC[C@@H]1Oc2ccccc2N(Cc2ccc(Cl)cc2)C1=O ZINC000012358443 132340842 /nfs/dbraw/zinc/34/08/42/132340842.db2.gz QNDIBHYWRNBXRK-QFIPXVFZSA-N -1 0 437.879 4.802 1 0 IJAFRM CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCC[P@@](=O)([O-])CCCC ZINC000013470221 562987675 /nfs/dbraw/zinc/98/76/75/562987675.db2.gz FEWXWECWZNLKLR-NVTZDDNGSA-N -1 0 430.566 4.639 1 0 IJAFRM CCCCc1nc(Cl)c(CO)n1Cc1ccc(OCc2ccccc2C(=O)[O-])cc1 ZINC000013493332 562990914 /nfs/dbraw/zinc/99/09/14/562990914.db2.gz WWFIZLJLHLJCTJ-UHFFFAOYSA-N -1 0 428.916 4.697 1 0 IJAFRM O=C([O-])c1ccc2c(c1)[C@H](SCCNC(=O)Nc1ccccc1)c1ccccc1CO2 ZINC000013727024 563001384 /nfs/dbraw/zinc/00/13/84/563001384.db2.gz BBBOCMYSWLTTKT-JOCHJYFZSA-N -1 0 434.517 4.922 1 0 IJAFRM O=C([O-])COc1cccc(C[C@H](CO)c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1 ZINC000013834165 563011893 /nfs/dbraw/zinc/01/18/93/563011893.db2.gz QJTLHKOVRNXXJS-OAQYLSRUSA-N -1 0 429.472 4.791 1 0 IJAFRM CC[C@H](Cc1ccc(OC)c(C(=O)N(C)CCc2ccc(C(F)(F)F)cc2)c1)C(=O)[O-] ZINC000027180182 563040104 /nfs/dbraw/zinc/04/01/04/563040104.db2.gz GRGHAQBBBMCNTF-QGZVFWFLSA-N -1 0 437.458 4.682 1 0 IJAFRM C[C@@H](NC(=O)Cc1ccc(C(=O)[O-])cc1)c1cc(Cl)ccc1N1C[C@H](C)C[C@@H](C)C1 ZINC000027558936 563044035 /nfs/dbraw/zinc/04/40/35/563044035.db2.gz KXDYGLVGHGCJCG-BRWVUGGUSA-N -1 0 428.960 4.940 1 0 IJAFRM O=C([O-])CCn1c2ccc(NS(=O)(=O)c3ccc4ccccc4c3)cc2c2c1CCCC2 ZINC000028338240 563052773 /nfs/dbraw/zinc/05/27/73/563052773.db2.gz ADRSGYIJQVGDKH-UHFFFAOYSA-N -1 0 448.544 4.949 1 0 IJAFRM CC(C)c1ncc(C[C@@H](C)C(=O)[O-])n1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 ZINC000028569440 563058941 /nfs/dbraw/zinc/05/89/41/563058941.db2.gz LMBSNDOGAQMVLU-LLVKDONJSA-N -1 0 438.368 4.571 1 0 IJAFRM CO[C@H](COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)[O-])c(C)c1 ZINC000028704620 563061842 /nfs/dbraw/zinc/06/18/42/563061842.db2.gz YOLOTULADPNFSY-MRXNPFEDSA-N -1 0 430.444 4.663 1 0 IJAFRM CN(Cc1nc2ccccc2[nH]1)C(=O)c1ccc2c(c1)Cc1ccccc1[C@@H](CC(=O)[O-])C2 ZINC000029481979 563081116 /nfs/dbraw/zinc/08/11/16/563081116.db2.gz KCPOMQGFJBTQPI-OAQYLSRUSA-N -1 0 439.515 4.540 1 0 IJAFRM Cc1oc(-c2ccc(C)cc2)nc1CCC(=O)c1ccc(C[C@H]2SC(=O)[N-]C2=O)cc1 ZINC000029549458 563081848 /nfs/dbraw/zinc/08/18/48/563081848.db2.gz TZYFJVIQAJFCHT-OAQYLSRUSA-N -1 0 434.517 4.668 1 0 IJAFRM O=C([O-])COc1ccc(-c2cc(F)cc(F)c2)cc1C(=O)c1cnn(-c2ccccc2)c1 ZINC000036127023 563091183 /nfs/dbraw/zinc/09/11/83/563091183.db2.gz YJNAKVPVZRVYIY-UHFFFAOYSA-N -1 0 434.398 4.512 1 0 IJAFRM COc1ccc(OC(C)(C)[C@@H]2OC[C@@H](C/C=C\CCC(=O)[O-])[C@H](c3cccnc3)O2)cc1 ZINC000036242549 563092319 /nfs/dbraw/zinc/09/23/19/563092319.db2.gz NMPKWSGKXTTWBD-FYFQDWPSSA-N -1 0 441.524 4.789 1 0 IJAFRM Cn1cc([C@H](C(=O)Nc2ccc3ccccc3c2)[P@@](=O)([O-])O)c2cc(Cl)ccc21 ZINC000040584895 563105479 /nfs/dbraw/zinc/10/54/79/563105479.db2.gz NADOKDDYJDHJLL-HXUWFJFHSA-N -1 0 428.812 4.842 1 0 IJAFRM O=S(=O)([N-]c1ccc2c(c1)ncn2Cc1ccccc1)c1ccccc1Br ZINC000040873818 563109199 /nfs/dbraw/zinc/10/91/99/563109199.db2.gz IBOYRIQWIYLDEK-UHFFFAOYSA-N -1 0 442.338 4.648 1 0 IJAFRM CCCCC/C=C/C/C=C/CCCCCCCC(=O)N[C@@H](C(=O)OCC)c1nnn[n-]1 ZINC000040975640 563115257 /nfs/dbraw/zinc/11/52/57/563115257.db2.gz QTBCHPLDJNXJMB-UOUUAMEJSA-N -1 0 433.597 4.734 1 0 IJAFRM CC[C@H](Cc1ccc(CCc2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1)C(=O)[O-] ZINC000072106122 563163013 /nfs/dbraw/zinc/16/30/13/563163013.db2.gz OBNPHXKERYVVBP-OAQYLSRUSA-N -1 0 427.500 4.926 1 0 IJAFRM Cc1nn(C2CCCC2)c([N-]S(=O)(=O)c2ccc(C)cc2)c1C(=O)N[C@@H](C)C(C)(C)C ZINC000073221308 563170605 /nfs/dbraw/zinc/17/06/05/563170605.db2.gz BFODPUUHEITNCL-KRWDZBQOSA-N -1 0 446.617 4.580 1 0 IJAFRM COc1cccc2c1c([N-]S(=O)(=O)c1ccc(Cl)s1)nn2Cc1ccccc1 ZINC000084617654 563174464 /nfs/dbraw/zinc/17/44/64/563174464.db2.gz YVAZVUOWPQLLBX-UHFFFAOYSA-N -1 0 433.942 4.609 1 0 IJAFRM Cc1c(-c2nn(Cc3ccccc3)c(=O)c3ccccc32)c2cc(F)ccc2n1CC(=O)[O-] ZINC000095563228 563182836 /nfs/dbraw/zinc/18/28/36/563182836.db2.gz OWSSCBDNRSPVSB-UHFFFAOYSA-N -1 0 441.462 4.599 1 0 IJAFRM Cc1c2oc3c(c2cc2c(C)c(CC(=O)Nc4cccc(C(=O)[O-])c4)c(=O)oc12)CCCC3 ZINC000095581304 563187593 /nfs/dbraw/zinc/18/75/93/563187593.db2.gz QMXHUYXEENUNJO-UHFFFAOYSA-N -1 0 445.471 4.914 1 0 IJAFRM COc1c(CC=C(C)C)c2c(c3oc(=O)c(-c4ccc(O)cc4)c([O-])c13)C=CC(C)(C)O2 ZINC000095915072 291390414 /nfs/dbraw/zinc/39/04/14/291390414.db2.gz GMFJNTZLGYTSQF-LJQANCHMSA-N -1 0 434.488 4.979 1 0 biogenic,in-vitro IJAFRM COc1ccccc1-c1ccc(C[C@H](NC(=O)Cc2ccc3ccccc3c2)C(=O)[O-])cc1 ZINC000013445255 562986964 /nfs/dbraw/zinc/98/69/64/562986964.db2.gz MCTVRCOGSXAHPU-VWLOTQADSA-N -1 0 439.511 4.870 1 0 IJAFRM CCCCOC1=C(C(=O)[O-])[C@@H](c2ccc3c(c2)OCO3)Oc2ccc(OCCC)cc21 ZINC000013473365 562988327 /nfs/dbraw/zinc/98/83/27/562988327.db2.gz ZLCHITSMZOPRHP-JOCHJYFZSA-N -1 0 426.465 4.950 1 0 IJAFRM CCOc1ccc(C2=NN(c3ccc(C(=O)[O-])cc3)C(=O)[C@@H]3CC=CC[C@@H]23)cc1OCC ZINC000013474154 562988665 /nfs/dbraw/zinc/98/86/65/562988665.db2.gz OZUNUTXZGBJXGF-WOJBJXKFSA-N -1 0 434.492 4.516 1 0 IJAFRM O=c1[n-]c(=O)n(C/C=C/c2cc(OCc3ccc(Cl)c(Cl)c3)ccc2Cl)o1 ZINC000027092755 563039308 /nfs/dbraw/zinc/03/93/08/563039308.db2.gz SOPRFGZSFQDPIP-OWOJBTEDSA-N -1 0 427.671 4.795 1 0 IJAFRM [NH3+][C@H](CC1CCCCC1)[P@](=O)([O-])C/C(=C\c1ccc(F)c(Br)c1)C(=O)[O-] ZINC000027105894 563039897 /nfs/dbraw/zinc/03/98/97/563039897.db2.gz DRSZIJXRLIGWES-AAKUMTKESA-N -1 0 448.269 4.582 1 0 IJAFRM CCCc1nc(CC(C)C)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000027735389 563046346 /nfs/dbraw/zinc/04/63/46/563046346.db2.gz YBPBNZUBRSRYSG-UHFFFAOYSA-N -1 0 444.539 4.628 1 0 IJAFRM CSCC[C@H](NC(=O)c1ccc(/C=C/c2cnccn2)cc1-c1ccccc1C)C(=O)[O-] ZINC000027748401 563046752 /nfs/dbraw/zinc/04/67/52/563046752.db2.gz NNWWMMNANLBUAQ-WCYCAPIHSA-N -1 0 447.560 4.559 1 0 IJAFRM CC(C)(Oc1ccc(F)cc1)[C@@H]1OC[C@H](C/C=C\CCC(=O)[O-])[C@@H](c2cccnc2)O1 ZINC000027762028 563047030 /nfs/dbraw/zinc/04/70/30/563047030.db2.gz GIBSMNWSGDDKDB-LPYYDSJASA-N -1 0 429.488 4.920 1 0 IJAFRM COc1ccc(-c2[n-]c(S(=O)(=O)C(F)(F)C(F)F)nc2-c2ccc(F)cc2)cc1 ZINC000028218619 563051613 /nfs/dbraw/zinc/05/16/13/563051613.db2.gz DVOKJHLTWCSLHG-UHFFFAOYSA-N -1 0 432.370 4.523 1 0 IJAFRM O=C([O-])COc1cccc2c1CC[C@H](COC(=O)N(c1ccccc1)c1ccccc1)[C@@H]2O ZINC000028524870 563056617 /nfs/dbraw/zinc/05/66/17/563056617.db2.gz FKZZVYKWUODUGT-CJAUYULYSA-N -1 0 447.487 4.721 1 0 IJAFRM CC(C)c1ncc(C[C@H](C)C(=O)[O-])n1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 ZINC000028569441 563058906 /nfs/dbraw/zinc/05/89/06/563058906.db2.gz LMBSNDOGAQMVLU-NSHDSACASA-N -1 0 438.368 4.571 1 0 IJAFRM O=C(Nc1nccs1)c1c(=O)c2cccc(C(F)(F)F)c2[n-]c1[C@@H](O)c1ccccc1 ZINC000029240740 563077104 /nfs/dbraw/zinc/07/71/04/563077104.db2.gz AFLXCDLKEKHINL-KRWDZBQOSA-N -1 0 445.422 4.750 1 0 IJAFRM Cc1oc(-c2ccccc2)nc1CCOc1ccc(CCC[C@H]2SC(=O)[N-]C2=O)cc1 ZINC000029322829 563077923 /nfs/dbraw/zinc/07/79/23/563077923.db2.gz UBARMQCNVYLALU-OAQYLSRUSA-N -1 0 436.533 4.946 1 0 IJAFRM COc1cc(C(=O)[O-])ccc1Cn1ccc2ccc(NC(=O)Cc3ccc(C)cc3)cc21 ZINC000029473888 563080735 /nfs/dbraw/zinc/08/07/35/563080735.db2.gz HQQXDOUBLYGGPQ-UHFFFAOYSA-N -1 0 428.488 4.886 1 0 IJAFRM C[C@H](NC(=O)Cc1ccc(C(=O)[O-])cc1)c1cc(Cl)ccc1N1C[C@H](C)C[C@H](C)C1 ZINC000036444654 563095323 /nfs/dbraw/zinc/09/53/23/563095323.db2.gz KXDYGLVGHGCJCG-BBWFWOEESA-N -1 0 428.960 4.940 1 0 IJAFRM CC(C)Oc1cc(O[C@H](C)Cc2ccccc2)cc(C(=O)Nc2ccc(C(=O)[O-])cn2)c1 ZINC000038156637 563096777 /nfs/dbraw/zinc/09/67/77/563096777.db2.gz CLRXIUJLHYPICH-QGZVFWFLSA-N -1 0 434.492 4.829 1 0 IJAFRM O=C([O-])CCCn1c2ccc(O)cc2c2c1cc(-c1ccccc1Cl)c1c2C(=O)NC1=O ZINC000040892098 563109973 /nfs/dbraw/zinc/10/99/73/563109973.db2.gz ATWQVWMVBKTFSI-UHFFFAOYSA-N -1 0 448.862 4.569 1 0 IJAFRM COc1cccc(Nc2c(C(=O)[O-])cnc3ccc(S(=O)(=O)c4ccccc4)cc32)c1 ZINC000040914439 563111167 /nfs/dbraw/zinc/11/11/67/563111167.db2.gz YBDDKVSOLLBGRM-UHFFFAOYSA-N -1 0 434.473 4.518 1 0 IJAFRM CC(C)(C)[C@@H](CO)n1cc(C(=O)[O-])c(=O)c2cc(Cc3cccc(Cl)c3F)ccc21 ZINC000043119383 563118642 /nfs/dbraw/zinc/11/86/42/563118642.db2.gz FGDKSWTXAWITSZ-LJQANCHMSA-N -1 0 431.891 4.663 1 0 IJAFRM CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3ccccc3OCc3nnn[n-]3)cc2)n1 ZINC000043195797 563119288 /nfs/dbraw/zinc/11/92/88/563119288.db2.gz BOVVZHBTPIUNQT-UHFFFAOYSA-N -1 0 430.556 4.933 1 0 IJAFRM C[C@H]1C[C@H](N(C(=O)/C=C/C(=O)[O-])c2ccccc2)c2ccccc2N1C(=O)c1ccccc1 ZINC000049034334 563136118 /nfs/dbraw/zinc/13/61/18/563136118.db2.gz FCEVNEIFHZUWND-MVZCXOPHSA-N -1 0 440.499 4.841 1 0 IJAFRM CC(C)[C@@]1(c2cc(-c3ccccc3)c(-c3ccc4ccccc4c3)[nH]c2=O)OC(=O)[N-]C1=O ZINC000071341863 563162671 /nfs/dbraw/zinc/16/26/71/563162671.db2.gz ZZGFQAOGVLQGFU-MHZLTWQESA-N -1 0 438.483 4.980 1 0 IJAFRM CN(C)c1ccc(-c2cc(C(=O)[O-])nc3c2c(-c2cccnc2)nn3-c2ccccc2)cc1 ZINC000073223838 563170974 /nfs/dbraw/zinc/17/09/74/563170974.db2.gz PUPPIEMSOLRATH-UHFFFAOYSA-N -1 0 435.487 4.914 1 0 IJAFRM O=C([O-])c1cccc(-c2ccc(CNC(=O)CCCc3ccc4cccnc4n3)cc2)c1 ZINC000095572370 563184745 /nfs/dbraw/zinc/18/47/45/563184745.db2.gz WKYHHIOAARWEET-UHFFFAOYSA-N -1 0 425.488 4.634 1 0 IJAFRM Cc1c[nH]nc1-c1cc(C)ccc1Oc1ccc(S(=O)(=O)[N-]c2nccs2)cc1F ZINC000095581719 563187662 /nfs/dbraw/zinc/18/76/62/563187662.db2.gz XQFRCRSYDPGSLY-UHFFFAOYSA-N -1 0 444.513 4.882 1 0 IJAFRM CC(C)C[C@@](C)(NC(=O)c1ccc2ccccc2c1OCCOc1ccccc1)C(=O)[O-] ZINC000096170066 563195507 /nfs/dbraw/zinc/19/55/07/563195507.db2.gz ANNXRMWDEFSBDZ-AREMUKBSSA-N -1 0 435.520 4.917 1 0 IJAFRM C=Cc1cc(S(C)(=O)=O)cc2c3c(n(Cc4ccc(Cl)cc4)c21)[C@@H](CC(=O)[O-])CC3 ZINC000006013369 562945770 /nfs/dbraw/zinc/94/57/70/562945770.db2.gz RIKJRAMLNGTGHN-MRXNPFEDSA-N -1 0 443.952 4.894 1 0 IJAFRM CC[C@H](Cc1ccc(OC)c(C(=O)NCc2ccc(OCc3ccccc3)cc2)c1)C(=O)[O-] ZINC000012358342 562981654 /nfs/dbraw/zinc/98/16/54/562981654.db2.gz CPLPFRIANJZOGQ-JOCHJYFZSA-N -1 0 447.531 4.858 1 0 IJAFRM CSc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(C(F)(F)F)[n-]c(=O)c12 ZINC000013585152 562995003 /nfs/dbraw/zinc/99/50/03/562995003.db2.gz BBANRVKRDHOZAQ-UHFFFAOYSA-N -1 0 429.638 4.810 1 0 IJAFRM O=C([O-])Cn1ccc2c1cccc2OCCCOc1ccc(C(=O)c2ccc(F)cc2)cc1 ZINC000013681492 563000955 /nfs/dbraw/zinc/00/09/55/563000955.db2.gz OSODZFHPHPHFGP-UHFFFAOYSA-N -1 0 447.462 4.944 1 0 IJAFRM CCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1nc(C)ccc1C(=O)[O-] ZINC000013832841 563011598 /nfs/dbraw/zinc/01/15/98/563011598.db2.gz ZJSMWZXSSHENTD-UHFFFAOYSA-N -1 0 442.523 4.742 1 0 IJAFRM CC(C)c1c(CC[C@@H](O)C[C@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)cn1-c1ccccc1 ZINC000013887134 563013779 /nfs/dbraw/zinc/01/37/79/563013779.db2.gz UBFHWBHHCSSZAB-YADHBBJMSA-N -1 0 439.527 4.926 1 0 IJAFRM Cc1c2c(c(C)c(O)c1C)[C@H](COc1ccc(C[C@H]3SC(=O)[N-]C3=O)cc1)C(C)(C)O2 ZINC000025964131 563027725 /nfs/dbraw/zinc/02/77/25/563027725.db2.gz LQLNCTJDKPCCRB-ZWKOTPCHSA-N -1 0 441.549 4.545 1 0 IJAFRM O=C([O-])C[C@@]1(O)C[C@@H](CCCCC[C@H]2c3ccccc3-c3cc(Cl)ccc32)OC1=O ZINC000027107002 563039888 /nfs/dbraw/zinc/03/98/88/563039888.db2.gz RMCADNKAYOJSJA-YLNUKYHNSA-N -1 0 428.912 4.924 1 0 IJAFRM Cc1cc2c(cccc2CC(=O)[O-])n1C(=O)c1ccc(OC[C@@H]2Cc3ccccc3O2)cc1 ZINC000028369615 563053770 /nfs/dbraw/zinc/05/37/70/563053770.db2.gz PUNPVQHDYGWYHY-QFIPXVFZSA-N -1 0 441.483 4.648 1 0 IJAFRM Cc1cc2c(cccc2CC(=O)[O-])n1C(=O)c1ccc(OCCOc2ccccc2)cc1 ZINC000028390999 563054341 /nfs/dbraw/zinc/05/43/41/563054341.db2.gz BCXKWNRNWURDCY-UHFFFAOYSA-N -1 0 429.472 4.723 1 0 IJAFRM C=C1N=C(C)C(C(=O)[O-])[C@H](c2cccc(C(=O)OC)c2)C1C(=O)OC/C=C/c1ccccc1 ZINC000028568238 563058451 /nfs/dbraw/zinc/05/84/51/563058451.db2.gz KFRMNXBDRQMDJK-KJVRPFCHSA-N -1 0 447.487 4.890 1 0 IJAFRM Cc1sc(-c2ccc3c(c2)OCO3)nc1CCOc1ccc2c(c1)CC[C@H]2CC(=O)[O-] ZINC000028951969 563069710 /nfs/dbraw/zinc/06/97/10/563069710.db2.gz QTKSWOKSGQHQID-INIZCTEOSA-N -1 0 437.517 4.973 1 0 IJAFRM O=C([O-])c1cccc(-c2cnc(C(=O)CCc3ccc(COc4ccccc4)cc3)o2)n1 ZINC000029136194 563076318 /nfs/dbraw/zinc/07/63/18/563076318.db2.gz WEPRXBHWRJTPCH-UHFFFAOYSA-N -1 0 428.444 4.829 1 0 IJAFRM COc1ccc(COC[C@@H](Cn2ccnc2)OCCCCCCC(C)(C)C(=O)[O-])cc1 ZINC000029485144 563081294 /nfs/dbraw/zinc/08/12/94/563081294.db2.gz FTDUSELGSKYTFQ-JOCHJYFZSA-N -1 0 432.561 4.555 1 0 IJAFRM CCCc1cc(C(F)(F)F)ncc1OCCCOc1ccc(OCC(=O)[O-])c(C)c1 ZINC000034867419 563088358 /nfs/dbraw/zinc/08/83/58/563088358.db2.gz RSZUHHKKADQCHI-UHFFFAOYSA-N -1 0 427.419 4.673 1 0 IJAFRM COc1ccc(C(C)=O)cc1CSc1nc2cc(C(F)(F)F)ccc2n1CC(=O)[O-] ZINC000035861627 563090153 /nfs/dbraw/zinc/09/01/53/563090153.db2.gz UZHHHQVJSCYPJO-UHFFFAOYSA-N -1 0 438.427 4.643 1 0 IJAFRM COc1cc2c(c(OC)c1OC)[C@@]1(c3ccccc3)CCCC[C@H]1[C@@H]2[N-]C(=O)C(F)(F)F ZINC000036381911 563093851 /nfs/dbraw/zinc/09/38/51/563093851.db2.gz MYVXRWZWNSSKHO-XKDCRVNJSA-N -1 0 449.469 4.922 3 0 IJAFRM CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1N2C(=O)c1cccc(C(=O)[O-])c1 ZINC000045194628 563124372 /nfs/dbraw/zinc/12/43/72/563124372.db2.gz OFCNASJVQXNOKP-UHFFFAOYSA-N -1 0 433.533 4.960 1 0 IJAFRM Cc1cccc2c1[C@H](CC(=O)[O-])CC21CCN(C(=O)NC2C3CC4CC(C3)CC2C4)CC1 ZINC000045357779 563132834 /nfs/dbraw/zinc/13/28/34/563132834.db2.gz RQGFSTVIFKBKGN-SAHIFPJFSA-N -1 0 436.596 4.825 1 0 IJAFRM COc1ccc(-c2cc(C(=O)N[C@H](Cc3ccc4ccccc4c3)C(=O)[O-])c(C)o2)cc1 ZINC000045386389 563133818 /nfs/dbraw/zinc/13/38/18/563133818.db2.gz VXXTXOXICOOAFL-HSZRJFAPSA-N -1 0 429.472 4.843 1 0 IJAFRM C[C@H]1C[C@H](N(C(=O)CC(=O)[O-])c2ccccc2)c2ccccc2N1C(=O)c1ccccc1 ZINC000049785555 563139757 /nfs/dbraw/zinc/13/97/57/563139757.db2.gz OHZMOPGOBJMVSY-MBSDFSHPSA-N -1 0 428.488 4.675 1 0 IJAFRM O=C([O-])c1cccc(-c2cnc(C(=O)[C@H]3Cc4ccc(Oc5ccccc5)cc4C3)o2)n1 ZINC000071318816 563162207 /nfs/dbraw/zinc/16/22/07/563162207.db2.gz HSRXJIAVNOEOTP-KRWDZBQOSA-N -1 0 426.428 4.825 1 0 IJAFRM CS(=O)(=O)c1ccc(-c2cccc(/C=C3\C=C(CC(=O)[O-])c4cc(F)ccc43)n2)cc1 ZINC000084712589 563177668 /nfs/dbraw/zinc/17/76/68/563177668.db2.gz LQJAPXOXHGJCJI-FOWTUZBSSA-N -1 0 435.476 4.704 1 0 IJAFRM CCCSc1c(C(=O)NC2C3CC4CC(C3)CC2C4)cnn1-c1ccc(C(=O)[O-])cc1 ZINC000095574582 563185412 /nfs/dbraw/zinc/18/54/12/563185412.db2.gz PKLLEPPMXZIQLS-UHFFFAOYSA-N -1 0 439.581 4.627 1 0 IJAFRM Cc1c2cc3c(cc2oc(=O)c1CC(=O)Nc1ccc(C(=O)[O-])cc1)oc1c3CCCC1 ZINC000095581089 563187494 /nfs/dbraw/zinc/18/74/94/563187494.db2.gz GWEYXJIVRBCQKT-UHFFFAOYSA-N -1 0 431.444 4.606 1 0 IJAFRM Cc1ccc(Oc2ccc(S(=O)(=O)[N-]c3nccs3)cc2F)c(-c2ccn(C)n2)c1 ZINC000095582632 563187974 /nfs/dbraw/zinc/18/79/74/563187974.db2.gz JXYVSEVRWSCEJQ-UHFFFAOYSA-N -1 0 444.513 4.584 1 0 IJAFRM O=C([O-])[C@H]1Cc2cc(OCCCOc3ccc(OCC(F)(F)F)cc3Cl)ccc2O1 ZINC000013671813 562999915 /nfs/dbraw/zinc/99/99/15/562999915.db2.gz QBESIOYKBFOJER-GOSISDBHSA-N -1 0 446.805 4.517 1 0 IJAFRM O=C([O-])[C@@H]1Cc2cc(OCCCOc3ccc(OCC(F)(F)F)cc3Cl)ccc2O1 ZINC000013671811 562999939 /nfs/dbraw/zinc/99/99/39/562999939.db2.gz QBESIOYKBFOJER-SFHVURJKSA-N -1 0 446.805 4.517 1 0 IJAFRM CCCS(=O)(=O)Nc1cccc([C@@H](c2c([O-])c3c(oc2=O)CCCCCC3)C2CC2)c1 ZINC000013761616 563005323 /nfs/dbraw/zinc/00/53/23/563005323.db2.gz XOQCYHGKRNQGKV-NRFANRHFSA-N -1 0 445.581 4.698 1 0 IJAFRM C[C@@H](NC(=O)c1ccccc1)C(=O)S[C@@H](Cc1ccc2oc3ccccc3c2c1)C(=O)[O-] ZINC000026569152 563033261 /nfs/dbraw/zinc/03/32/61/563033261.db2.gz IIPGRFRAWWCPLG-QRQCRPRQSA-N -1 0 447.512 4.660 1 0 IJAFRM CC(=O)Nc1ccc(NC(=O)/C=C/c2c(C(=O)[O-])[nH]c3cc(Cl)cc(Cl)c32)cc1 ZINC000027103128 563039782 /nfs/dbraw/zinc/03/97/82/563039782.db2.gz NTPDCQWQSOHUJD-VOTSOKGWSA-N -1 0 432.263 4.783 1 0 IJAFRM Cc1cn(-c2cc(Cl)ccc2CCCCCC[C@@H]2C[C@](O)(CC(=O)[O-])C(=O)O2)cc1C ZINC000027108828 563039968 /nfs/dbraw/zinc/03/99/68/563039968.db2.gz IVRNGZCKYAWQTO-YKSBVNFPSA-N -1 0 447.959 4.762 1 0 IJAFRM COc1ccccc1OC(C)(C)[C@@H]1OC[C@@H](C/C=C\CCC(=O)[O-])[C@@H](c2cccnc2)O1 ZINC000027747142 563046716 /nfs/dbraw/zinc/04/67/16/563046716.db2.gz BKUIFBFTMKKWAP-NWCMJKHSSA-N -1 0 441.524 4.789 1 0 IJAFRM COc1ccc([C@H](c2c([O-])c3ccccc3oc2=O)c2ccc(C(C)C)cc(=O)c2O)cc1 ZINC000028218177 563051654 /nfs/dbraw/zinc/05/16/54/563051654.db2.gz JPMNEDLMHZNYFM-QHCPKHFHSA-N -1 0 444.483 4.877 1 0 IJAFRM O=C([O-])c1nnc2c3c(nn2c1-c1ccccc1)nnc(-c1ccccc1)c3-c1ccccc1 ZINC000028376248 563053977 /nfs/dbraw/zinc/05/39/77/563053977.db2.gz FEMLZXPNTFAGEV-UHFFFAOYSA-N -1 0 444.454 4.767 1 0 IJAFRM COc1ccc(/C=C/C(=O)Nc2ccc(-c3nc4cc(CC(=O)[O-])ccc4o3)cc2)cc1 ZINC000028523853 563056383 /nfs/dbraw/zinc/05/63/83/563056383.db2.gz XERPITDITPPWJB-WLRTZDKTSA-N -1 0 428.444 4.782 1 0 IJAFRM CC[C@@H](C)c1ncc(/C=C/C(=O)[O-])n1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 ZINC000028569373 563058766 /nfs/dbraw/zinc/05/87/66/563058766.db2.gz MCCKMMXSGGAVBK-ANYFNZRUSA-N -1 0 436.352 4.796 1 0 IJAFRM CCCc1c(O)c(C(C)=O)ccc1OCCCOc1ccc(C(=O)CCC(=O)[O-])c(F)c1 ZINC000029331293 563078082 /nfs/dbraw/zinc/07/80/82/563078082.db2.gz XFRWXILXSBRRHM-UHFFFAOYSA-N -1 0 446.471 4.582 1 0 IJAFRM CC(C)(Oc1ccc(F)cc1)[C@@H]1OC[C@H](C/C=C\CCC(=O)[O-])[C@H](c2cccnc2)O1 ZINC000036242626 563092371 /nfs/dbraw/zinc/09/23/71/563092371.db2.gz GIBSMNWSGDDKDB-QSUIMUHQSA-N -1 0 429.488 4.920 1 0 IJAFRM COc1ccc(/C=C/Cc2ccccc2/C=C/C(=O)[N-]S(=O)(=O)c2cccs2)cc1 ZINC000036349274 563093061 /nfs/dbraw/zinc/09/30/61/563093061.db2.gz FILFMHYETWZKSH-GLDNGRHFSA-N -1 0 439.558 4.531 1 0 IJAFRM O=C([O-])c1ccc2c(c1)n(CC(=O)N1CCOCC1)c(-c1ccco1)c2C1CCCCC1 ZINC000038840357 563098432 /nfs/dbraw/zinc/09/84/32/563098432.db2.gz QOEFPQBUEJVNMO-UHFFFAOYSA-N -1 0 436.508 4.506 1 0 IJAFRM Cc1c(C(=O)[O-])c(C(=O)NC(C)(C)C)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl ZINC000039013470 563098725 /nfs/dbraw/zinc/09/87/25/563098725.db2.gz MENMAUFKTXRQFE-UHFFFAOYSA-N -1 0 438.233 4.733 1 0 IJAFRM CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nc(=O)o[n-]2)cc1 ZINC000060142418 563146938 /nfs/dbraw/zinc/14/69/38/563146938.db2.gz VYSQNDNGDYLKMJ-UHFFFAOYSA-N -1 0 438.915 4.842 1 0 IJAFRM CC(C)[C@@H](Sc1nc2cc(Cl)ccc2s1)C(=O)[N-]S(=O)(=O)c1ccccc1 ZINC000072142780 563164848 /nfs/dbraw/zinc/16/48/48/563164848.db2.gz CNCBRXVUTZRPQU-MRXNPFEDSA-N -1 0 440.999 4.572 1 0 IJAFRM O=C([O-])C[C@H](CC(=O)c1ccc(I)cc1)c1ccc(Cl)cc1 ZINC000095573853 563185167 /nfs/dbraw/zinc/18/51/67/563185167.db2.gz AZEMYFSICCQORX-ZDUSSCGKSA-N -1 0 428.653 4.776 1 0 IJAFRM CC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCC(=O)[O-])[C@@]4(C)NC(=O)C[C@@H]32)C1 ZINC000095601045 563192732 /nfs/dbraw/zinc/19/27/32/563192732.db2.gz GHHBYTUFZDJJOB-NEZILKIXSA-N -1 0 447.616 4.556 1 0 IJAFRM COc1cc([C@@H]2CC(c3ccccc3Br)=NN2C(C)=O)cc2[n-]c(=S)oc21 ZINC000096934827 563199392 /nfs/dbraw/zinc/19/93/92/563199392.db2.gz FFIXOEZXWQBTET-INIZCTEOSA-N -1 0 446.326 4.959 1 0 IJAFRM O=C([O-])Cn1ccc2ccc(OCCCOc3ccc(C(=O)c4ccc(F)cc4)cc3)cc21 ZINC000013681498 563000937 /nfs/dbraw/zinc/00/09/37/563000937.db2.gz ARANAEFVKLANAH-UHFFFAOYSA-N -1 0 447.462 4.944 1 0 IJAFRM CC(C)c1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013832267 563011303 /nfs/dbraw/zinc/01/13/03/563011303.db2.gz LBJMADAJCCZGEB-UHFFFAOYSA-N -1 0 438.491 4.753 1 0 IJAFRM CCCCOc1cccc([C@H](O)CCc2cccc(C[C@H](O)c3cccc(C(=O)[O-])c3)n2)c1 ZINC000013833517 563011844 /nfs/dbraw/zinc/01/18/44/563011844.db2.gz MNQGSCNNNPTJIQ-FTJBHMTQSA-N -1 0 449.547 4.901 1 0 IJAFRM Cc1c2c(c(C)c(O)c1C)[C@@H](COc1ccc(C[C@H]3SC(=O)[N-]C3=O)cc1)C(C)(C)O2 ZINC000025964137 563027662 /nfs/dbraw/zinc/02/76/62/563027662.db2.gz LQLNCTJDKPCCRB-QZTJIDSGSA-N -1 0 441.549 4.545 1 0 IJAFRM CCCC[C@@H](C)/C=C(\C)C(=O)O[C@@H]1CC[C@H](C(=O)[O-])[C@@]2(C)C[C@H]3[C@@H](C)CO[C@]3(O)C[C@H]12 ZINC000026472473 563032118 /nfs/dbraw/zinc/03/21/18/563032118.db2.gz QPSWVYBJANGZBF-FSSIVPNCSA-N -1 0 436.589 4.553 1 0 IJAFRM Cc1oc(-c2ccccc2Cl)nc1CCOc1ccc(C[C@H]2SC(=O)[N-]C2=O)cc1 ZINC000026577455 563033821 /nfs/dbraw/zinc/03/38/21/563033821.db2.gz YZHWNSNSZAELFP-LJQANCHMSA-N -1 0 442.924 4.819 1 0 IJAFRM COc1ccc(/C=C/C(=O)Nc2ccc(-c3nc4cc(CC(=O)[O-])ccc4o3)cc2F)cc1 ZINC000028523854 563056351 /nfs/dbraw/zinc/05/63/51/563056351.db2.gz CAIQGAPXVLFPGD-VZUCSPMQSA-N -1 0 446.434 4.922 1 0 IJAFRM COc1cccc(NC(=O)/C=C/c2ccc(-c3nc4cc(CC(=O)[O-])ccc4o3)cc2)c1 ZINC000028525088 563056575 /nfs/dbraw/zinc/05/65/75/563056575.db2.gz VARICTNIXYFAKX-XYOKQWHBSA-N -1 0 428.444 4.782 1 0 IJAFRM CCN(C(=O)Nc1ccc(N(C)C)cc1)[C@H]1Cc2ccc(SC(C)(C)C(=O)[O-])cc2C1 ZINC000028971942 563071206 /nfs/dbraw/zinc/07/12/06/563071206.db2.gz MSGOOQGXEBKSLS-FQEVSTJZSA-N -1 0 441.597 4.729 1 0 IJAFRM CC(C)(Oc1ccc(F)cc1)[C@@H]1OC[C@@H](C/C=C\CCC(=O)[O-])[C@H](c2cccnc2)O1 ZINC000036242631 563092390 /nfs/dbraw/zinc/09/23/90/563092390.db2.gz GIBSMNWSGDDKDB-BIQUQMBWSA-N -1 0 429.488 4.920 1 0 IJAFRM CC[C@H](Sc1nc(OCCc2ccccc2)cc(OCCc2ccccc2)n1)C(=O)[O-] ZINC000053313547 563142100 /nfs/dbraw/zinc/14/21/00/563142100.db2.gz OMTINFIXKPYCIG-FQEVSTJZSA-N -1 0 438.549 4.675 1 0 IJAFRM O=c1cc(-c2ccncc2)[n-]n1[C@@H]1C[C@@H](C(F)(F)F)Nc2c1cccc2C(F)(F)F ZINC000064277732 563152519 /nfs/dbraw/zinc/15/25/19/563152519.db2.gz BUFFIBMYZIZXSJ-CABCVRRESA-N -1 0 428.336 4.525 1 0 IJAFRM O=C([O-])c1nc(-c2ccccc2)[nH]c1C(=O)N(CCc1ccccc1)Cc1ccccc1 ZINC000064527446 563154481 /nfs/dbraw/zinc/15/44/81/563154481.db2.gz XJLNQOIHQWKQEL-UHFFFAOYSA-N -1 0 425.488 4.660 1 0 IJAFRM O=C([O-])C[C@@H](Cc1nc2cc(I)ccc2[nH]1)c1cccc(Cl)c1 ZINC000072142925 563164864 /nfs/dbraw/zinc/16/48/64/563164864.db2.gz CNMVTZHFKYJUKX-LLVKDONJSA-N -1 0 440.668 4.622 1 0 IJAFRM CCCCOCC(c1ccccc1)(c1ccccc1)[C@H](Oc1nc(C)cc(C)n1)C(=O)[O-] ZINC000072171856 563164969 /nfs/dbraw/zinc/16/49/69/563164969.db2.gz QZKVOFHKDDAVTN-HSZRJFAPSA-N -1 0 434.536 4.728 1 0 IJAFRM CCC[C@H](Oc1cnn(-c2cccc(CC)c2)c1)c1ccc(C(=O)NCCC(=O)[O-])cc1 ZINC000073240589 563171314 /nfs/dbraw/zinc/17/13/14/563171314.db2.gz BOVGXLSWVBPQFZ-QHCPKHFHSA-N -1 0 435.524 4.559 1 0 IJAFRM CC[C@@H](OC(C)=O)c1cc(=O)oc2c(C(=O)CC(C)C)c(O)c(CC=C(C)C)c([O-])c12 ZINC000014586042 571712980 /nfs/dbraw/zinc/71/29/80/571712980.db2.gz YOWZJSSQEMLPTC-GOSISDBHSA-N -1 0 430.497 4.956 1 0 endogenous,in-man IJAFRM O=C([O-])CSc1c2c(nc3cc(C(=O)Nc4ccc(F)c(Cl)c4)ccc31)CCC2 ZINC000008603810 562956138 /nfs/dbraw/zinc/95/61/38/562956138.db2.gz BHYYHDUJDOTSOY-UHFFFAOYSA-N -1 0 430.888 4.945 1 0 IJAFRM O=C([O-])Cc1ccccc1OCC[C@@H]1Oc2ccccc2N(CCCC2CCCC2)C1=O ZINC000012358376 562981646 /nfs/dbraw/zinc/98/16/46/562981646.db2.gz ULWGGAREJTVAJM-DEOSSOPVSA-N -1 0 437.536 4.847 1 0 IJAFRM COc1ccccc1-c1ccc(C[C@H](NC(=O)C2(c3ccccc3)CCCC2)C(=O)[O-])cc1 ZINC000013445280 562986927 /nfs/dbraw/zinc/98/69/27/562986927.db2.gz GUIMDYNJLIADDB-DEOSSOPVSA-N -1 0 443.543 4.986 1 0 IJAFRM CC(C)c1ccc2c(CCCCNS(=O)(=O)c3ccccc3)cc(C(=O)[O-])c-2cc1 ZINC000013826279 563010486 /nfs/dbraw/zinc/01/04/86/563010486.db2.gz NABDGKYIEDLLPV-UHFFFAOYSA-N -1 0 425.550 4.914 1 0 IJAFRM COc1ccccc1-c1c(F)c(F)c(NC(=O)c2ccsc2C(=O)[O-])c(F)c1F ZINC000014960660 563016104 /nfs/dbraw/zinc/01/61/04/563016104.db2.gz SLAAWWZPXRJKGO-UHFFFAOYSA-N -1 0 425.359 4.931 1 0 IJAFRM COc1ccc2c(c1)c(-c1ccc(OC)c(OC)c1)c(C(=O)[O-])n2-c1ccc2c(c1)OCO2 ZINC000026011105 563028513 /nfs/dbraw/zinc/02/85/13/563028513.db2.gz SJNXUOVAWKQPAI-UHFFFAOYSA-N -1 0 447.443 4.750 1 0 IJAFRM Cc1cc(C)c(OC[C@H](O)C[C@@H](O)CC(=O)[O-])c([C@@H](CC(C)C)c2ccc(F)cc2)c1 ZINC000026747050 563036399 /nfs/dbraw/zinc/03/63/99/563036399.db2.gz YXCVOFSBSRBCGH-VSKRKVRLSA-N -1 0 432.532 4.586 1 0 IJAFRM CCC[C@@H](C[C@@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)[O-])c1ccccc1 ZINC000026991419 563038837 /nfs/dbraw/zinc/03/88/37/563038837.db2.gz IXSFPMUUKFLAKU-LSVLYNLSSA-N -1 0 428.569 4.645 1 0 IJAFRM O=C(COc1ccc(OCCCCC[C@H]2CCCO2)cc1)COc1ccc(C(=O)[O-])cc1 ZINC000027188327 563040361 /nfs/dbraw/zinc/04/03/61/563040361.db2.gz YRIPTLOUQICMIP-NRFANRHFSA-N -1 0 442.508 4.530 1 0 IJAFRM CC(C)c1cc(-c2ccncc2)c(-c2ccc(F)cc2)n1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-] ZINC000028369821 563053751 /nfs/dbraw/zinc/05/37/51/563053751.db2.gz ADTZUMLDSSYLMA-LGQHIAMJSA-N -1 0 438.499 4.537 1 0 IJAFRM C=C1N=C(C)C(C(=O)[O-])[C@@H](c2cccc(Cl)c2)C1C(=O)OCC(=O)Nc1ccccc1 ZINC000028568616 563058534 /nfs/dbraw/zinc/05/85/34/563058534.db2.gz SBDOPWHJKWSKJA-DVSFFSCISA-N -1 0 440.883 4.682 1 0 IJAFRM CO[C@@H](COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)[O-])c(C)c1 ZINC000028704618 563061832 /nfs/dbraw/zinc/06/18/32/563061832.db2.gz YOLOTULADPNFSY-INIZCTEOSA-N -1 0 430.444 4.663 1 0 IJAFRM CC(C)c1ccc2c(CCCS(=O)(=O)Nc3ccccc3)cc(S(=O)(=O)[O-])c-2cc1 ZINC000029410469 563079793 /nfs/dbraw/zinc/07/97/93/563079793.db2.gz XXPPVQBZMBJKKA-UHFFFAOYSA-N -1 0 447.578 4.536 1 0 IJAFRM CCOP(=O)(/C=C/c1cc(OC)c(O)c(-c2cc(C=O)cc(OC)c2[O-])c1)OCC ZINC000040957668 563114851 /nfs/dbraw/zinc/11/48/51/563114851.db2.gz UBFNIPHXRJCZEL-BQYQJAHWSA-N -1 0 436.397 4.831 1 0 IJAFRM O=C1c2ccccc2C(=O)N1CCOC(=S)[N-]c1c(Cl)cc(Cl)cc1Cl ZINC000045495045 563134367 /nfs/dbraw/zinc/13/43/67/563134367.db2.gz QSPHDJXQIHXANN-UHFFFAOYSA-N -1 0 429.712 4.656 1 0 IJAFRM O=C([O-])Cn1cnc2c1nc(NCc1ccc(C3CCCCC3)cc1)nc2NC1CCCC1 ZINC000066066281 563157107 /nfs/dbraw/zinc/15/71/07/563157107.db2.gz QVVCDJZVDWVKIV-UHFFFAOYSA-N -1 0 448.571 4.925 1 0 IJAFRM O=C([O-])C[C@H](Cc1nc2cc(I)ccc2[nH]1)c1cccc(Cl)c1 ZINC000072142924 563164921 /nfs/dbraw/zinc/16/49/21/563164921.db2.gz CNMVTZHFKYJUKX-NSHDSACASA-N -1 0 440.668 4.622 1 0 IJAFRM COc1ccc(C(=O)c2coc3c2c(Br)c([O-])cc3Br)cc1 ZINC000072175304 563165375 /nfs/dbraw/zinc/16/53/75/563165375.db2.gz LOHRMLKILGRBGI-UHFFFAOYSA-N -1 0 426.060 4.903 1 0 IJAFRM COc1c([O-])c2c(O)cc(-c3ccc(O)cc3)oc-2c(C2(c3cc[nH]c3)CCCCC2)c1=O ZINC000103533390 291390678 /nfs/dbraw/zinc/39/06/78/291390678.db2.gz KYOUNPNIAMXQNV-UHFFFAOYSA-N -1 0 446.479 4.950 1 0 biogenic,in-vitro IJAFRM O=C([O-])c1ccc2c(c1)n(CC(=O)N1CCOCC1)c(-c1ccccc1)c2C1CCCCC1 ZINC000013609946 562997665 /nfs/dbraw/zinc/99/76/65/562997665.db2.gz ZKEZEXYKYHYIMQ-UHFFFAOYSA-N -1 0 446.547 4.913 1 0 in-vivo IJAFRM Cc1ccsc1C(=O)NCCS[C@@H]1c2ccccc2COc2ccc(C(=O)[O-])cc21 ZINC000013727018 563001441 /nfs/dbraw/zinc/00/14/41/563001441.db2.gz YQQWXFXRYHWYJR-OAQYLSRUSA-N -1 0 439.558 4.900 1 0 IJAFRM O=C([O-])[C@H]1C2c3ccccc3C(c3ccccc32)[C@H]1C(=O)NCC12CC3CC(CC(C3)C1)C2 ZINC000013755777 563004329 /nfs/dbraw/zinc/00/43/29/563004329.db2.gz LJICKOHUCGTRKC-JRBXMVNFSA-N -1 0 441.571 4.927 1 0 IJAFRM CSCC[C@@H](C(=O)[O-])N(C)C(=O)c1ccc(CNc2cccnc2)cc1-c1ccccc1 ZINC000013781632 563006707 /nfs/dbraw/zinc/00/67/07/563006707.db2.gz ILZGCCGDBRWMQI-QHCPKHFHSA-N -1 0 449.576 4.639 1 0 IJAFRM CCCCOc1cccc([C@H](O)CCc2cccc(C[C@@H](O)c3cccc(C(=O)[O-])c3)n2)c1 ZINC000013833515 563011831 /nfs/dbraw/zinc/01/18/31/563011831.db2.gz MNQGSCNNNPTJIQ-CLJLJLNGSA-N -1 0 449.547 4.901 1 0 IJAFRM COc1ccc2c(C(=O)N(CC(=O)[O-])C(=O)OCC(C)(C)C)cccc2c1C(F)(F)F ZINC000026505095 563032855 /nfs/dbraw/zinc/03/28/55/563032855.db2.gz KFIVXXHVOZMYJU-UHFFFAOYSA-N -1 0 441.402 4.577 1 0 IJAFRM O=c1[n-]c(=O)n([C@H](CCc2ccc(OCc3cccc(Cl)c3)cc2)c2ccccc2)o1 ZINC000027100275 563039660 /nfs/dbraw/zinc/03/96/60/563039660.db2.gz SQQQJSRHKAOYLR-JOCHJYFZSA-N -1 0 436.895 4.997 1 0 IJAFRM CCCCc1nn(C(C)C)c(C(=O)[O-])c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000028246113 563052097 /nfs/dbraw/zinc/05/20/97/563052097.db2.gz ZBMOLBHPULFNNN-UHFFFAOYSA-N -1 0 444.539 4.943 1 0 IJAFRM COc1cccc(Cn2nc(-c3ccccc3)c(Cc3ccc4c(c3)OCO4)c2C(=O)[O-])c1 ZINC000028764028 563063872 /nfs/dbraw/zinc/06/38/72/563063872.db2.gz FNTQOHODKUIKDA-UHFFFAOYSA-N -1 0 442.471 4.625 1 0 IJAFRM CCOCC[C@@]1(Oc2ccc(Oc3ccc(C(C)(C)C)cc3)cc2)C(=O)[N-]C(=O)NC1=O ZINC000028975593 563071424 /nfs/dbraw/zinc/07/14/24/563071424.db2.gz UJALFRAYPBNYQJ-UHFFFAOYSA-N -1 0 440.496 4.527 1 0 IJAFRM Cc1oc(-c2ccccc2)nc1CCOc1ccc(CCC[C@@H]2SC(=O)[N-]C2=O)cc1 ZINC000029322824 563077889 /nfs/dbraw/zinc/07/78/89/563077889.db2.gz UBARMQCNVYLALU-NRFANRHFSA-N -1 0 436.533 4.946 1 0 IJAFRM CCCc1c(OCCCOc2cc(O)c(OC)cc2CC)ccc2c1O[C@@H](C(=O)[O-])CC2 ZINC000029405156 563079536 /nfs/dbraw/zinc/07/95/36/563079536.db2.gz PSTYZGXBVHSCTQ-OAQYLSRUSA-N -1 0 444.524 4.542 1 0 IJAFRM COc1cc(C(=O)[O-])ccc1Cn1ccc2ccc(NC(=O)[C@@H](OC)c3ccccc3)cc21 ZINC000029473577 563080719 /nfs/dbraw/zinc/08/07/19/563080719.db2.gz NVEMTMKYADBPES-DEOSSOPVSA-N -1 0 444.487 4.723 1 0 IJAFRM O=C(c1ccccc1)C(C(=O)c1ccccc1)(c1cccc2ccccc21)[P@](=O)([O-])O ZINC000029479011 563081030 /nfs/dbraw/zinc/08/10/30/563081030.db2.gz HKSUKLUJJBYUNP-UHFFFAOYSA-N -1 0 430.396 4.979 1 0 IJAFRM O=C([O-])c1cccc2oc(-c3cccc(O)c3NC(=O)c3cc(-c4ccccc4)on3)nc21 ZINC000040420392 563102120 /nfs/dbraw/zinc/10/21/20/563102120.db2.gz ROPURQARGDTBBZ-UHFFFAOYSA-N -1 0 441.399 4.806 1 0 IJAFRM O=S(=O)([N-]c1ccccc1-c1c2c(ccc1O)OCO2)c1cc(Cl)ccc1Cl ZINC000042890753 563116126 /nfs/dbraw/zinc/11/61/26/563116126.db2.gz DFSPTCARFYVKKY-UHFFFAOYSA-N -1 0 438.288 4.896 1 0 IJAFRM Cc1ccc2c(c1)C1(C[C@H]2CC(=O)[O-])CCN(C(=O)NC2C3CC4CC(C3)CC2C4)CC1 ZINC000045358606 563132876 /nfs/dbraw/zinc/13/28/76/563132876.db2.gz QXZBMZCHBSRYEQ-SAHIFPJFSA-N -1 0 436.596 4.825 1 0 IJAFRM O=C(NCCc1ccc(-c2ccccc2)cc1)c1ccc([N-]S(=O)(=O)C(F)(F)F)cc1 ZINC000045387420 563133913 /nfs/dbraw/zinc/13/39/13/563133913.db2.gz HIBYJYUOTZNKKO-UHFFFAOYSA-N -1 0 448.466 4.588 1 0 IJAFRM O=C([O-])Cc1sc(C(c2ccc(F)cc2)c2ccc(F)cc2)nc1-c1cc[nH]c(=O)c1 ZINC000045391832 563134149 /nfs/dbraw/zinc/13/41/49/563134149.db2.gz FLTNNZOHEGRXEZ-UHFFFAOYSA-N -1 0 438.455 4.996 1 0 IJAFRM O=C1c2ccccc2C(=O)N1CCOC(=S)[N-]c1ccc(Cl)c(Cl)c1Cl ZINC000045495012 563134308 /nfs/dbraw/zinc/13/43/08/563134308.db2.gz IQFLGCGMCBBTFM-UHFFFAOYSA-N -1 0 429.712 4.656 1 0 IJAFRM C[C@]1(c2ccccc2)C[C@@]1(NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)s1)C(=O)[O-] ZINC000049785375 563139786 /nfs/dbraw/zinc/13/97/86/563139786.db2.gz GEQMZNSGLWFPPU-NHCUHLMSSA-N -1 0 447.965 4.532 1 0 IJAFRM O=C([O-])CC[C@H](NC(=O)c1ccc(-c2ccccc2)cc1)c1nnc(Cc2ccccc2)o1 ZINC000072141119 563164607 /nfs/dbraw/zinc/16/46/07/563164607.db2.gz HXCIXYUMSUVTCP-QFIPXVFZSA-N -1 0 441.487 4.663 1 0 IJAFRM CCCCOCC(c1ccccc1)(c1ccccc1)[C@@H](Oc1nc(C)cc(C)n1)C(=O)[O-] ZINC000072171857 563164937 /nfs/dbraw/zinc/16/49/37/563164937.db2.gz QZKVOFHKDDAVTN-QHCPKHFHSA-N -1 0 434.536 4.728 1 0 IJAFRM CN(c1nc2ccc(F)cc2s1)[C@H]1CCc2c(c3cc(F)ccc3n2CC(=O)[O-])C1 ZINC000072317222 563168424 /nfs/dbraw/zinc/16/84/24/563168424.db2.gz PNPCUVUUHVFCKX-AWEZNQCLSA-N -1 0 427.476 4.608 1 0 IJAFRM CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(Oc3ccccc3)cc2)cc1)C(=O)[O-] ZINC000073138592 563168789 /nfs/dbraw/zinc/16/87/89/563168789.db2.gz HNMOCFOLCFVDNN-JOCHJYFZSA-N -1 0 425.506 4.533 1 0 IJAFRM O=C([O-])Cn1c2ccc(F)cc2c2c1C(=S)N(Cc1ccc(C(F)(F)F)cc1)CC2 ZINC000073198539 563170068 /nfs/dbraw/zinc/17/00/68/563170068.db2.gz WSKLGMKCEUCXCV-UHFFFAOYSA-N -1 0 436.430 4.618 1 0 IJAFRM Cc1c(-c2ccc(=O)n(Cc3ccccc3)n2)c2cc(Cl)cc(Cl)c2n1CC(=O)[O-] ZINC000095561688 563182511 /nfs/dbraw/zinc/18/25/11/563182511.db2.gz DQCKRZKWBCKZPP-UHFFFAOYSA-N -1 0 442.302 4.613 1 0 IJAFRM O=C([O-])C[C@H]1O[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(CC2CC2)C1=O ZINC000095602946 563193270 /nfs/dbraw/zinc/19/32/70/563193270.db2.gz PLSLYOZGYCPTIL-HMXCVIKNSA-N -1 0 434.319 4.888 1 0 IJAFRM CC(C)(NC(=O)c1ccc2ccccc2c1OCCOc1ccc(F)c(Cl)c1)C(=O)[O-] ZINC000096170067 563195565 /nfs/dbraw/zinc/19/55/65/563195565.db2.gz QEOOFORYFFDGJY-UHFFFAOYSA-N -1 0 445.874 4.683 1 0 IJAFRM CCCCc1nnc(-c2ccco2)n1Cc1ccc(NC(=O)c2ccccc2C(=O)[O-])cc1 ZINC000002004089 562925562 /nfs/dbraw/zinc/92/55/62/562925562.db2.gz CAUCVQJKOWONGX-UHFFFAOYSA-N -1 0 444.491 4.880 1 0 IJAFRM O=C([O-])[C@@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)c1cccc2ccccc21 ZINC000013476868 562989066 /nfs/dbraw/zinc/98/90/66/562989066.db2.gz CCGCFWQRXNPAAA-XMMPIXPASA-N -1 0 438.483 4.518 1 0 IJAFRM C[C@@H]1C(=O)N(c2ccccc2)C(=O)N1Cc1c(C(=O)[O-])[nH]c2cc(Cl)cc(Cl)c21 ZINC000013492845 562990688 /nfs/dbraw/zinc/99/06/88/562990688.db2.gz YKZGDSZUQGZIEZ-SNVBAGLBSA-N -1 0 432.263 4.530 1 0 IJAFRM Cc1noc([N-]S(=O)(=O)c2ccsc2C(=O)Nc2c(C)cc(C)cc2C)c1Cl ZINC000013560310 562994181 /nfs/dbraw/zinc/99/41/81/562994181.db2.gz VMRGBLIETYGKNV-UHFFFAOYSA-N -1 0 439.946 4.676 1 0 IJAFRM CCc1cc(-c2cc[nH]n2)c(O)cc1OCCCCCOc1ccc(CCC(=O)[O-])cc1 ZINC000013738045 563002776 /nfs/dbraw/zinc/00/27/76/563002776.db2.gz PXNXHWFVZCNLQM-UHFFFAOYSA-N -1 0 438.524 4.990 1 0 IJAFRM CSCC[C@H](NC(=O)c1ccc(NCc2cccnc2)cc1-c1ccccc1C)C(=O)[O-] ZINC000013781629 563006698 /nfs/dbraw/zinc/00/66/98/563006698.db2.gz ZQUKOOKWYJWUNL-QHCPKHFHSA-N -1 0 449.576 4.605 1 0 IJAFRM CCCCOc1cccc([C@@H](O)CCc2cccc(C[C@@H](O)c3cccc(C(=O)[O-])c3)n2)c1 ZINC000013833514 563011765 /nfs/dbraw/zinc/01/17/65/563011765.db2.gz MNQGSCNNNPTJIQ-IZZNHLLZSA-N -1 0 449.547 4.901 1 0 IJAFRM Cc1cc(C)c(OC[C@H](O)C[C@@H](O)CC(=O)[O-])c([C@H](CC(C)C)c2ccc(F)cc2)c1 ZINC000026747055 563036453 /nfs/dbraw/zinc/03/64/53/563036453.db2.gz YXCVOFSBSRBCGH-YPAWHYETSA-N -1 0 432.532 4.586 1 0 IJAFRM CCC[C@H](C[C@@H](O)/C=C/[C@@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)[O-])c1ccccc1 ZINC000026991412 563038806 /nfs/dbraw/zinc/03/88/06/563038806.db2.gz IXSFPMUUKFLAKU-HIPXUBQOSA-N -1 0 428.569 4.645 1 0 IJAFRM [NH3+][C@H](CC1CCCCC1)[P@](=O)([O-])C/C(=C/c1ccc(F)c(Br)c1)C(=O)[O-] ZINC000027108946 563039975 /nfs/dbraw/zinc/03/99/75/563039975.db2.gz DRSZIJXRLIGWES-QHIITQONSA-N -1 0 448.269 4.582 1 0 IJAFRM CCCc1nc([C@H](C)CC)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000027742947 563046571 /nfs/dbraw/zinc/04/65/71/563046571.db2.gz AECSRQWQFMKOAR-MRXNPFEDSA-N -1 0 444.539 4.943 1 0 IJAFRM O=C([O-])[C@@H](Cc1ccccc1)Cn1ccc2cc(OCCCNc3ccccn3)ccc21 ZINC000028471914 563055565 /nfs/dbraw/zinc/05/55/65/563055565.db2.gz ROJUDZJFSSRVQD-QFIPXVFZSA-N -1 0 429.520 4.861 1 0 IJAFRM COc1ccccc1NC(=O)/C=C/c1ccc(-c2nc3cc(CC(=O)[O-])ccc3o2)cc1 ZINC000028524847 563056596 /nfs/dbraw/zinc/05/65/96/563056596.db2.gz VNUNFLMIWDHRDL-UKTHLTGXSA-N -1 0 428.444 4.782 1 0 IJAFRM CCCNC(=S)O[C@H](CCc1ccc(C[C@H](OCC)C(=O)[O-])cc1)c1ccccc1 ZINC000028822016 563065579 /nfs/dbraw/zinc/06/55/79/563065579.db2.gz YPMQGWDAIMUHGN-YADHBBJMSA-N -1 0 429.582 4.694 1 0 IJAFRM CN(CCc1cccc(OCC(=O)[O-])c1)c1cnc(-c2ccccc2)c(-c2ccccc2)n1 ZINC000028871569 563067511 /nfs/dbraw/zinc/06/75/11/563067511.db2.gz IIZNVFDSFGYRQE-UHFFFAOYSA-N -1 0 439.515 4.953 1 0 IJAFRM CC[C@@H](C(=O)Nc1ccc2cnn(Cc3ccc(C(=O)[O-])cc3OC)c2c1)c1ccccc1 ZINC000029482614 563081195 /nfs/dbraw/zinc/08/11/95/563081195.db2.gz JYZBJADECVISIB-JOCHJYFZSA-N -1 0 443.503 4.924 1 0 IJAFRM Cc1nc(-c2ccccc2)c(CCC(=O)c2ccc(C[C@H]3SC(=O)[N-]C3=O)cc2)s1 ZINC000029548602 563081836 /nfs/dbraw/zinc/08/18/36/563081836.db2.gz 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O=C([O-])Cc1nn(Cc2nc3cc(Br)ccc3s2)c2ccc(Cl)cc12 ZINC000013650634 562999062 /nfs/dbraw/zinc/99/90/62/562999062.db2.gz IJMOQPWUPWPCFU-UHFFFAOYSA-N -1 0 436.718 4.737 1 0 IJAFRM CN(CCc1ccccc1)C(=O)Cn1cc(C(=O)[O-])c2c1cccc2OCc1ccccc1 ZINC000013758690 563004741 /nfs/dbraw/zinc/00/47/41/563004741.db2.gz PWCPJKIYPSJPPM-UHFFFAOYSA-N -1 0 442.515 4.620 1 0 IJAFRM O=C([O-])CCC/C=C\C[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1NS(=O)(=O)c1ccc2ccccc2c1 ZINC000013766001 563005604 /nfs/dbraw/zinc/00/56/04/563005604.db2.gz FIPYJDOEJWQULW-VGQIUGRMSA-N -1 0 427.566 4.734 1 0 IJAFRM Cc1ccccc1[C@@H](CCC(=O)[O-])Oc1cc(OCc2ccsc2)ccc1C(N)=O ZINC000013780331 563006428 /nfs/dbraw/zinc/00/64/28/563006428.db2.gz UZQZDWHEAMUWIV-HXUWFJFHSA-N -1 0 425.506 4.719 1 0 IJAFRM COc1ccc2c(ccc(OCc3ccccc3)c2C(=O)N(C)CC(=O)[O-])c1C(F)(F)F ZINC000013823576 563010311 /nfs/dbraw/zinc/01/03/11/563010311.db2.gz PVGJXIMQPPKEII-UHFFFAOYSA-N -1 0 447.409 4.603 1 0 IJAFRM O=C([O-])COc1cccc(C[C@@H](CO)c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1 ZINC000013834166 563011890 /nfs/dbraw/zinc/01/18/90/563011890.db2.gz QJTLHKOVRNXXJS-NRFANRHFSA-N -1 0 429.472 4.791 1 0 IJAFRM CCCOc1ccc2c(n1)[C@@H](c1ccc(OC)cc1)[C@H](C(=O)[O-])[C@H]2c1ccc2c(c1)OCO2 ZINC000013859860 563012408 /nfs/dbraw/zinc/01/24/08/563012408.db2.gz DTXFUEYWZXGNEF-KMDXXIMOSA-N -1 0 447.487 4.586 1 0 IJAFRM CCC[C@H](C[C@H](O)/C=C/[C@@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)[O-])c1ccccc1 ZINC000026984465 563038552 /nfs/dbraw/zinc/03/85/52/563038552.db2.gz IXSFPMUUKFLAKU-WOJMDYJTSA-N -1 0 428.569 4.645 1 0 IJAFRM CCOCCCCCCCOc1ccc(OCC(=O)COc2ccc(C(=O)[O-])cc2)cc1 ZINC000027188054 563040301 /nfs/dbraw/zinc/04/03/01/563040301.db2.gz YFAICEMWKWLCKX-UHFFFAOYSA-N -1 0 444.524 4.778 1 0 IJAFRM CCC1(CC)C(=O)N(C(=O)NCc2ccccc2)[C@@H]1Oc1ccc2cc(C(=O)[O-])ccc2c1 ZINC000027865025 563047538 /nfs/dbraw/zinc/04/75/38/563047538.db2.gz LBLHIKAEOFJMCT-XMMPIXPASA-N -1 0 446.503 4.801 1 0 IJAFRM Cn1c(=O)c(-c2c(Cl)ccc(C(=O)[O-])c2Cl)cc2cnc(Nc3ccccc3)nc21 ZINC000028337135 563052768 /nfs/dbraw/zinc/05/27/68/563052768.db2.gz OJGIFGIQOQZQFW-UHFFFAOYSA-N -1 0 441.274 4.744 1 0 IJAFRM COc1ccc(NC(=O)/C=C/c2ccc(-c3nc4cc(CC(=O)[O-])ccc4o3)cc2)cc1 ZINC000028524569 563056536 /nfs/dbraw/zinc/05/65/36/563056536.db2.gz IRDMJFHYTZNARC-WLRTZDKTSA-N -1 0 428.444 4.782 1 0 IJAFRM CCC[C@@H](Cc1ccc(OC)c(CNC(=O)c2ccc(C(F)(F)F)cc2F)c1)C(=O)[O-] ZINC000028652317 563061265 /nfs/dbraw/zinc/06/12/65/563061265.db2.gz HCTIJISCCZEGNJ-AWEZNQCLSA-N -1 0 441.421 4.827 1 0 IJAFRM O=C([O-])c1ccccc1C(=O)Nc1ccc(Cn2ccnc2CCc2ccccc2)cc1 ZINC000028762103 563063921 /nfs/dbraw/zinc/06/39/21/563063921.db2.gz SKYXQDULXNHFDH-UHFFFAOYSA-N -1 0 425.488 4.667 1 0 IJAFRM Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)Nc2ccccc2C(=O)[O-])c(Cl)c1 ZINC000028824055 563066062 /nfs/dbraw/zinc/06/60/62/563066062.db2.gz KQIRJHRSAQSCKU-UHFFFAOYSA-N -1 0 426.831 4.990 1 0 IJAFRM CCN1C(=O)[C@H](C)Oc2cc(C)c(-c3cc(/C=C/C(=O)[O-])ccc3OC(F)(F)F)cc21 ZINC000028952502 563069761 /nfs/dbraw/zinc/06/97/61/563069761.db2.gz 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Cc1cc(=O)oc2cc(-c3ccc(NC(=O)CCC(=O)[O-])cc3)c3c(c12)OC(C)(C)C=C3 ZINC000043075234 563118233 /nfs/dbraw/zinc/11/82/33/563118233.db2.gz XZDDOBVYBAGQGZ-UHFFFAOYSA-N -1 0 433.460 4.756 1 0 IJAFRM Cc1cccc2c1[C@@H](CC(=O)[O-])CC21CCN(C(=O)NC2C3CC4CC(C3)CC2C4)CC1 ZINC000045357782 563132818 /nfs/dbraw/zinc/13/28/18/563132818.db2.gz RQGFSTVIFKBKGN-LMSJDQFCSA-N -1 0 436.596 4.825 1 0 IJAFRM Nc1ncc2c(n1)c(-c1cc3c[nH]nc3c(-c3cc4ccccc4s3)c1)cn2CC(=O)[O-] ZINC000045367454 563133131 /nfs/dbraw/zinc/13/31/31/563133131.db2.gz GTYGWZPPLHEGPU-UHFFFAOYSA-N -1 0 440.488 4.523 1 0 IJAFRM Cc1cccc2c1C1(C[C@H]2CC(=O)[O-])CCN(C(=O)NC2C3CC4CC(C3)CC2C4)CC1 ZINC000045387668 563133895 /nfs/dbraw/zinc/13/38/95/563133895.db2.gz LYHDMCHAMJFTNL-SAHIFPJFSA-N -1 0 436.596 4.825 1 0 IJAFRM CC(C)[C@]1(c2cc(-c3ccccc3)c(-c3ccc4ccccc4c3)[nH]c2=O)OC(=O)[N-]C1=O ZINC000071341864 563162617 /nfs/dbraw/zinc/16/26/17/563162617.db2.gz ZZGFQAOGVLQGFU-HHHXNRCGSA-N -1 0 438.483 4.980 1 0 IJAFRM O=C([O-])[C@H](Cc1ccc2cc(OCc3ccccc3F)ccc2c1)NC(=O)c1ccccc1 ZINC000072181512 563167230 /nfs/dbraw/zinc/16/72/30/563167230.db2.gz MDVFUMJBIBNOQG-VWLOTQADSA-N -1 0 443.474 4.984 1 0 IJAFRM CCC[C@H](Oc1cnn(-c2ccc(CC)cc2)c1)c1ccc(C(=O)NCCC(=O)[O-])cc1 ZINC000073240592 563171310 /nfs/dbraw/zinc/17/13/10/563171310.db2.gz FQLLFPNDAZADIR-QHCPKHFHSA-N -1 0 435.524 4.559 1 0 IJAFRM Cc1cc(C)n(-c2ccc(Oc3ccc(S(=O)(=O)[N-]c4nccs4)c(F)c3)cc2)n1 ZINC000095581692 563187700 /nfs/dbraw/zinc/18/77/00/563187700.db2.gz JFSGYARQZJMCHK-UHFFFAOYSA-N -1 0 444.513 4.678 1 0 IJAFRM COc1ccc([C@H]2CC(c3c([O-])c4ccccc4[nH]c3=O)=NN2c2ccccc2)cc1OC ZINC000096938794 563199931 /nfs/dbraw/zinc/19/99/31/563199931.db2.gz KORDFPJIIZIIPU-OAQYLSRUSA-N -1 0 441.487 4.607 1 0 IJAFRM O=C([O-])c1c(Cc2ccccc2)c(=O)c2ccccc2n1Cc1cc2c(cc1Cl)OCO2 ZINC000001486333 562922250 /nfs/dbraw/zinc/92/22/50/562922250.db2.gz LWWFSTOMJFDDAG-UHFFFAOYSA-N -1 0 447.874 4.721 1 0 IJAFRM CC(C)c1ccc2c(CCCCNS(=O)(=O)c3ccccc3)cc(CC(=O)[O-])c-2cc1 ZINC000013826300 563010588 /nfs/dbraw/zinc/01/05/88/563010588.db2.gz LFNLACXWMKGBFZ-UHFFFAOYSA-N -1 0 439.577 4.843 1 0 IJAFRM O=C([O-])c1cccc2nc(C3CC3)n(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c21 ZINC000013832268 563011331 /nfs/dbraw/zinc/01/13/31/563011331.db2.gz MJXGDRUVFFBLMA-UHFFFAOYSA-N -1 0 436.475 4.507 1 0 IJAFRM CCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncc(Cl)cc1C(=O)[O-] ZINC000013832835 563011537 /nfs/dbraw/zinc/01/15/37/563011537.db2.gz SQKIRZKSRXMYJC-UHFFFAOYSA-N -1 0 448.914 4.697 1 0 IJAFRM O=C([O-])c1ccccc1Sc1ccc(/C=C2/NC(=S)N(c3ccccc3)C2=O)s1 ZINC000017261506 563021908 /nfs/dbraw/zinc/02/19/08/563021908.db2.gz FETMPINLOFOKOW-FOWTUZBSSA-N -1 0 438.555 4.860 1 0 IJAFRM CCC[C@@H](NC(=O)Cc1ccc(C(=O)[O-])c(OCC)c1)c1ccccc1N1CCCCC1 ZINC000027559863 563044119 /nfs/dbraw/zinc/04/41/19/563044119.db2.gz BPMPFKUUFWRFKB-JOCHJYFZSA-N -1 0 438.568 4.974 1 0 IJAFRM CCCc1nc(C(C)(C)C)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000027742932 563046554 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CCCC[C@H](C)/C=C(\C)C(=O)O[C@@H]1CC[C@H](C(=O)[O-])[C@@]2(C)C[C@H]3[C@H](C)CO[C@]3(O)C[C@H]12 ZINC000026472745 563032133 /nfs/dbraw/zinc/03/21/33/563032133.db2.gz QPSWVYBJANGZBF-ANACQVDUSA-N -1 0 436.589 4.553 1 0 IJAFRM CC(C)c1cc(C(C)(C)C)cc(-c2ccc(F)cc2)c1OC[C@H](O)C[C@@H](O)CC(=O)[O-] ZINC000026743718 563036333 /nfs/dbraw/zinc/03/63/33/563036333.db2.gz VESATANJIWURSD-WOJBJXKFSA-N -1 0 432.532 4.879 1 0 IJAFRM CCC[C@H](C[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)[O-])c1ccccc1 ZINC000026984481 563038588 /nfs/dbraw/zinc/03/85/88/563038588.db2.gz IXSFPMUUKFLAKU-CETDRTNFSA-N -1 0 428.569 4.645 1 0 IJAFRM CCC[C@H](C[C@@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)[O-])c1ccccc1 ZINC000026991426 563038794 /nfs/dbraw/zinc/03/87/94/563038794.db2.gz IXSFPMUUKFLAKU-USFKIDMSSA-N -1 0 428.569 4.645 1 0 IJAFRM O=C([O-])CCCN(CCc1ccccc1)C(=O)Cc1ccc(OCc2ccccc2)cc1 ZINC000027207913 563040903 /nfs/dbraw/zinc/04/09/03/563040903.db2.gz YGHLCZUVKZLLLE-UHFFFAOYSA-N -1 0 431.532 4.744 1 0 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OHKFYWKFGFZYHE-UHFFFAOYSA-N -1 0 437.427 4.631 1 0 IJAFRM CC[C@H](OC(C)=O)c1cc(=O)oc2c(C(=O)CC(C)C)c(O)c(CC=C(C)C)c([O-])c12 ZINC000014586043 571712877 /nfs/dbraw/zinc/71/28/77/571712877.db2.gz YOWZJSSQEMLPTC-SFHVURJKSA-N -1 0 430.497 4.956 1 0 endogenous,in-man IJAFRM CCOc1ccc(C2=NN(c3ccc(C(=O)[O-])cc3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OCC ZINC000003972186 132268443 /nfs/dbraw/zinc/26/84/43/132268443.db2.gz OZUNUTXZGBJXGF-VQTJNVASSA-N -1 0 434.492 4.516 1 0 IJAFRM O=C([O-])CC1=C(n2nc(-c3c4ccccn4nc3-c3ccccc3)ccc2=O)CCCCC1 ZINC000000600527 562918588 /nfs/dbraw/zinc/91/85/88/562918588.db2.gz FYVRWMAVMDCLPI-UHFFFAOYSA-N -1 0 440.503 4.875 1 0 IJAFRM O=C([O-])Cc1ccccc1OCC[C@H]1Oc2ccccc2N(CCCCCCCF)C1=O ZINC000012358433 562981700 /nfs/dbraw/zinc/98/17/00/562981700.db2.gz CQQKHKSSAYBTKJ-HSZRJFAPSA-N -1 0 443.515 4.797 1 0 IJAFRM O=C([O-])c1ccccc1Cn1nnc(-c2cccc(/C=C/c3ccc4ccccc4n3)c2)n1 ZINC000013452787 562987540 /nfs/dbraw/zinc/98/75/40/562987540.db2.gz UGUUVIBAMVESJA-WYMLVPIESA-N -1 0 433.471 4.805 1 0 IJAFRM CCOc1ccc(C2=NN(c3ccc(C(=O)[O-])cc3)C(=O)[C@H]3CC=CC[C@H]23)cc1OCC ZINC000013474153 562988658 /nfs/dbraw/zinc/98/86/58/562988658.db2.gz OZUNUTXZGBJXGF-PMACEKPBSA-N -1 0 434.492 4.516 1 0 IJAFRM CCOc1ccc(C2=NN(c3ccc(C(=O)[O-])cc3)C(=O)[C@H]3CC=CC[C@@H]23)cc1OCC ZINC000013474155 562988686 /nfs/dbraw/zinc/98/86/86/562988686.db2.gz OZUNUTXZGBJXGF-UXHICEINSA-N -1 0 434.492 4.516 1 0 IJAFRM COc1cc2c(ncn2C/C=C2\c3ccccc3COc3ccc(C(=O)[O-])cc32)c(OC)c1 ZINC000013727142 563001396 /nfs/dbraw/zinc/00/13/96/563001396.db2.gz GFAHIUPLBQEUNG-AWQFTUOYSA-N -1 0 442.471 4.776 1 0 IJAFRM CC(C)S(=O)(=O)Nc1cccc([C@H](c2c([O-])c3c(oc2=O)CCCCCC3)C2CC2)c1 ZINC000013761617 563005284 /nfs/dbraw/zinc/00/52/84/563005284.db2.gz QXFFMPDDRMQRJB-OAQYLSRUSA-N -1 0 445.581 4.696 1 0 IJAFRM CCC[C@@H](C[C@H](O)/C=C/[C@@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)[O-])c1ccccc1 ZINC000026984456 563038550 /nfs/dbraw/zinc/03/85/50/563038550.db2.gz IXSFPMUUKFLAKU-SBLXPKJYSA-N -1 0 428.569 4.645 1 0 IJAFRM CCC1(CC)C(=O)N(C(=O)NCc2cccc3ccccc32)[C@H]1Oc1ccc(C(=O)[O-])cc1 ZINC000027205217 563040794 /nfs/dbraw/zinc/04/07/94/563040794.db2.gz WQSZIJMZHYFXJA-DEOSSOPVSA-N -1 0 446.503 4.801 1 0 IJAFRM CCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(C(=O)[O-])c(-c2ccc(O)cc2)c1 ZINC000028020908 563050043 /nfs/dbraw/zinc/05/00/43/563050043.db2.gz PLBOBAJOXYOBJQ-HXUWFJFHSA-N -1 0 442.512 4.779 1 0 IJAFRM O=C([O-])CCC(=O)Nc1nc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2s1 ZINC000028461002 563055113 /nfs/dbraw/zinc/05/51/13/563055113.db2.gz YQYWYXKIPDSLCN-UHFFFAOYSA-N -1 0 438.292 4.659 1 0 IJAFRM COc1ccc(NC(=O)c2ccc(Cl)cc2[N-]S(=O)(=O)c2cccc(F)c2)cc1 ZINC000028870701 563067538 /nfs/dbraw/zinc/06/75/38/563067538.db2.gz LMLUKHGMUHWGQU-UHFFFAOYSA-N -1 0 434.876 4.541 1 0 IJAFRM Cc1oc(-c2ccccc2)nc1CCOc1ccc(CCCC[C@H]2OC(=O)[N-]C2=O)cc1 ZINC000029325171 563078010 /nfs/dbraw/zinc/07/80/10/563078010.db2.gz PPBMAXMVZPJXCV-JOCHJYFZSA-N -1 0 434.492 4.619 1 0 IJAFRM Cc1nc(-c2ccccc2)sc1CCC(=O)c1ccc(C[C@@H]2SC(=O)[N-]C2=O)cc1 ZINC000029551594 563081913 /nfs/dbraw/zinc/08/19/13/563081913.db2.gz UUQLCIIIQFYTTB-FQEVSTJZSA-N -1 0 436.558 4.828 1 0 IJAFRM CCCc1c(OCCCOc2cc(O)c(C(C)=O)cc2CC)cccc1O[C@H](C)C(=O)[O-] ZINC000034751159 563087062 /nfs/dbraw/zinc/08/70/62/563087062.db2.gz OKFACFPGTJRCNQ-QGZVFWFLSA-N -1 0 444.524 4.810 1 0 IJAFRM CS(=O)(=O)c1cc(F)cc2c3c(n(Cc4ccc(Cl)cc4)c21)[C@H](CC(=O)[O-])CCC3 ZINC000038389733 563097615 /nfs/dbraw/zinc/09/76/15/563097615.db2.gz USPFQIRXYBZUPX-AWEZNQCLSA-N -1 0 449.931 4.780 1 0 IJAFRM COc1cccc(-c2nc3c(cccc3C(=O)[O-])o2)c1NC(=O)c1cc2ccccc2[nH]1 ZINC000040392556 563099916 /nfs/dbraw/zinc/09/99/16/563099916.db2.gz XTUKJRWSYOZTDQ-UHFFFAOYSA-N -1 0 427.416 4.935 1 0 IJAFRM Cn1cc([C@@H](C(=O)Nc2ccc3ccccc3c2)[P@@](=O)([O-])O)c2cc(Cl)ccc21 ZINC000040584893 563105469 /nfs/dbraw/zinc/10/54/69/563105469.db2.gz NADOKDDYJDHJLL-FQEVSTJZSA-N -1 0 428.812 4.842 1 0 IJAFRM Cc1cc(C(=O)[O-])[nH]c1/C=C1\C(=O)Nc2cc(NC(=O)Nc3ccc(Cl)cc3)ccc21 ZINC000053313132 563142129 /nfs/dbraw/zinc/14/21/29/563142129.db2.gz IETGYNOUAIXUTD-YBEGLDIGSA-N -1 0 436.855 4.811 1 0 IJAFRM Cc1cccc(-c2cc(C(=O)[O-])n(C[C@H](O)COc3cccc4[nH]c5ccccc5c43)n2)c1 ZINC000064448872 563153494 /nfs/dbraw/zinc/15/34/94/563153494.db2.gz INQJUJQCHZFLGU-SFHVURJKSA-N -1 0 441.487 4.631 1 0 IJAFRM CC[C@H](Cc1ccc(CCc2ccc(N3C(=O)c4ccccc4C3=O)cc2O)cc1)C(=O)[O-] ZINC000072106166 563162959 /nfs/dbraw/zinc/16/29/59/563162959.db2.gz ALEJRJSBSGWGCD-LJQANCHMSA-N -1 0 443.499 4.631 1 0 IJAFRM Cc1c(C2=NN(Cc3ccccc3)C(=O)[C@@H]3CCCC[C@@H]23)c2cc(F)ccc2n1CC(=O)[O-] ZINC000095561532 563182446 /nfs/dbraw/zinc/18/24/46/563182446.db2.gz YEUCKJPQRHLXHN-WOJBJXKFSA-N -1 0 447.510 4.726 1 0 IJAFRM CCCCN(C(=O)c1cccc(OC)c1)c1nnc(-c2ccc(CCC(=O)[O-])cc2)s1 ZINC000095563265 563182824 /nfs/dbraw/zinc/18/28/24/563182824.db2.gz BKLMKFYHNSMDHE-UHFFFAOYSA-N -1 0 439.537 4.678 1 0 IJAFRM COc1cc(S(=O)(=O)[N-]c2ncns2)ccc1Oc1ccccc1-c1ccccc1 ZINC000095585305 563188823 /nfs/dbraw/zinc/18/88/23/563188823.db2.gz ZHQNMSODCATLPL-UHFFFAOYSA-N -1 0 439.518 4.807 1 0 IJAFRM O=C([O-])c1c(-c2ccc[nH]c2=O)c2c(ccc3ncsc32)n1Cc1ccc(F)cc1F ZINC000095601499 563192871 /nfs/dbraw/zinc/19/28/71/563192871.db2.gz PHGSEQUTHVJQLZ-UHFFFAOYSA-N -1 0 437.427 4.631 1 0 IJAFRM CC(=O)OC[C@@]1(C(=O)[O-])CCC[C@@]2(C)[C@H]3CC[C@@H]4C[C@]3(C[C@H]4COC(=O)C(C)C)CC[C@H]12 ZINC000070455264 291387450 /nfs/dbraw/zinc/38/74/50/291387450.db2.gz YXAGJAFSQKHJEB-AXRFVADWSA-N -1 0 448.600 4.843 1 0 biogenic,in-vitro IJAFRM CCC[C@@H](CC(=O)[O-])c1c2c(c(OC(C)=O)c3c1O[C@@H](C)[C@@H](C)C3=O)C=CC(C)(C)O2 ZINC000014557654 291389486 /nfs/dbraw/zinc/38/94/86/291389486.db2.gz ZFZNPTWZVSMXSK-IPYPFGDCSA-N -1 0 430.497 4.754 1 0 biogenic,in-vitro IJAFRM CCCn1nc(C(C)C)c(C(=O)[O-])c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000001488298 562922234 /nfs/dbraw/zinc/92/22/34/562922234.db2.gz FOVKKLYIXHRZPA-UHFFFAOYSA-N -1 0 430.512 4.553 1 0 IJAFRM CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)[O-])NC(=O)Nc1ccc(Cl)cc1 ZINC000003780005 562937717 /nfs/dbraw/zinc/93/77/17/562937717.db2.gz GFMBISIECXFEJK-IBGZPJMESA-N -1 0 439.984 4.904 1 0 IJAFRM O=C([O-])Cc1ccccc1OCC[C@H]1Oc2ccccc2N(CCCC2CCCC2)C1=O ZINC000012358377 562981639 /nfs/dbraw/zinc/98/16/39/562981639.db2.gz ULWGGAREJTVAJM-XMMPIXPASA-N -1 0 437.536 4.847 1 0 IJAFRM CC(C)(C)c1ccc(S(=O)(=O)N[C@@H]2[C@@H]3CC[C@@H](C3)[C@H]2C/C=C\CCCC(=O)[O-])cc1 ZINC000013521192 562991334 /nfs/dbraw/zinc/99/13/34/562991334.db2.gz BXWKTNRURSAYJZ-CIYNECQDSA-N -1 0 433.614 4.878 1 0 IJAFRM Cc1noc([N-]S(=O)(=O)c2ccccc2-c2ccc(CC(C)C)cc2NC=O)c1C ZINC000013782443 563006827 /nfs/dbraw/zinc/00/68/27/563006827.db2.gz FKVOCBWXIVWZAI-UHFFFAOYSA-N -1 0 427.526 4.526 1 0 IJAFRM Cc1cc(C)c(OC[C@@H](O)C[C@@H](O)CC(=O)[O-])c([C@@H](CC(C)C)c2ccc(F)cc2)c1 ZINC000013824686 563010402 /nfs/dbraw/zinc/01/04/02/563010402.db2.gz YXCVOFSBSRBCGH-FSSWDIPSSA-N -1 0 432.532 4.586 1 0 IJAFRM CC(C)c1cccc2c(CCCCNS(=O)(=O)c3ccccc3)cc(C(=O)[O-])c-2c1 ZINC000013826292 563010501 /nfs/dbraw/zinc/01/05/01/563010501.db2.gz FVJGHRIUWXUWEO-UHFFFAOYSA-N -1 0 425.550 4.914 1 0 IJAFRM O=C([O-])COc1cccc(-c2ocnc2-c2nnc(-c3ccccc3)n2-c2ccccc2)c1 ZINC000013834193 563012002 /nfs/dbraw/zinc/01/20/02/563012002.db2.gz JQQKBSVWCFVHIF-UHFFFAOYSA-N -1 0 438.443 4.720 1 0 IJAFRM C[C@@H](NC(=O)Cc1ccc(C(=O)[O-])cc1)c1cc(Cl)ccc1N1C[C@H](C)C[C@H](C)C1 ZINC000027558938 563044027 /nfs/dbraw/zinc/04/40/27/563044027.db2.gz KXDYGLVGHGCJCG-IXDOHACOSA-N -1 0 428.960 4.940 1 0 IJAFRM CCC1(CC)C(=O)N(C(=O)NCc2ccccc2)[C@@H]1Oc1ccc(C(=O)[O-])c2ccccc12 ZINC000027866995 563047548 /nfs/dbraw/zinc/04/75/48/563047548.db2.gz VTUXVKNODRFDTM-XMMPIXPASA-N -1 0 446.503 4.801 1 0 IJAFRM O=C([O-])COc1cccc2c1CC[C@H](COC(=O)N(c1ccccc1)c1ccccc1)[C@H]2O ZINC000028524272 563056445 /nfs/dbraw/zinc/05/64/45/563056445.db2.gz FKZZVYKWUODUGT-IQGLISFBSA-N -1 0 447.487 4.721 1 0 IJAFRM CS(=O)(=O)c1cc(F)cc2c1c(CCc1ccc(Cl)cc1)c1n2CC[C@H]1CC(=O)[O-] ZINC000029053192 563073164 /nfs/dbraw/zinc/07/31/64/563073164.db2.gz XAGUEAYIKCQBKC-AWEZNQCLSA-N -1 0 449.931 4.585 1 0 IJAFRM Cn1cc([C@@H](C(=O)N/C=C/c2ccc(F)c(F)c2)[P@](C)(=O)[O-])c2cc(Cl)ccc21 ZINC000040753253 563106258 /nfs/dbraw/zinc/10/62/58/563106258.db2.gz YSTBMZYRZAUFPV-UCFODXPJSA-N -1 0 438.798 4.838 1 0 IJAFRM CN1CCOc2cc(S(=O)(=O)[N-]c3sccc3-c3nc4ccccc4s3)ccc21 ZINC000043119979 563118734 /nfs/dbraw/zinc/11/87/34/563118734.db2.gz VZBTZXQDVRJHLP-UHFFFAOYSA-N -1 0 443.575 4.654 1 0 IJAFRM CC[C@@H](Cc1ccc(CCc2ccc(N3C(=O)c4ccccc4C3=O)cc2O)cc1)C(=O)[O-] ZINC000072106165 563163011 /nfs/dbraw/zinc/16/30/11/563163011.db2.gz ALEJRJSBSGWGCD-IBGZPJMESA-N -1 0 443.499 4.631 1 0 IJAFRM Cc1cc(C)c2c(c1C)O[C@](C)(COc1ccc(C[C@@H]3SC(=O)[N-]C3=O)cc1)CC2 ZINC000073314451 563172435 /nfs/dbraw/zinc/17/24/35/563172435.db2.gz RUAAPYPVRBOYLH-RDPSFJRHSA-N -1 0 425.550 4.669 1 0 IJAFRM O=C([O-])c1cccc(-c2ccc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)nn2)c1 ZINC000082151480 563173239 /nfs/dbraw/zinc/17/32/39/563173239.db2.gz YBNHIXIOLBFOOE-UHFFFAOYSA-N -1 0 443.425 4.908 1 0 IJAFRM Cc1cc(C)n(-c2ccc(Oc3ccc(S(=O)(=O)[N-]c4nccs4)cc3F)cc2)n1 ZINC000095584734 563188609 /nfs/dbraw/zinc/18/86/09/563188609.db2.gz DGSMRTLODGMPOA-UHFFFAOYSA-N -1 0 444.513 4.678 1 0 IJAFRM Cc1nnn(-c2ccc(-c3ccc(C4(C(=O)[O-])CC4)cc3)cc2)c1NC(=O)O[C@H](C)C(C)C ZINC000095572789 541108492 /nfs/dbraw/zinc/10/84/92/541108492.db2.gz KXBWERIALIAZGM-QGZVFWFLSA-N -1 0 448.523 4.952 1 0 IJAFRM COC[C@H](Cc1c(=O)c(OC)c([O-])c2c(O)cc(-c3ccc(O)cc3)oc1-2)c1ccccc1 ZINC000085632986 291390433 /nfs/dbraw/zinc/39/04/33/291390433.db2.gz BTLFQCJXFMXHKY-KRWDZBQOSA-N -1 0 448.471 4.558 1 0 biogenic,in-vitro IJAFRM CCO[C@H](Cc1ccc(OCC=C2c3ccccc3OCOc3ccccc32)cc1)C(=O)[O-] ZINC000000588578 562918263 /nfs/dbraw/zinc/91/82/63/562918263.db2.gz RLSCYFBKAZIYJD-AREMUKBSSA-N -1 0 446.499 4.958 1 0 IJAFRM CCCCc1nc(SC)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000002014210 562925644 /nfs/dbraw/zinc/92/56/44/562925644.db2.gz JKYLHEYRLMNBEG-UHFFFAOYSA-N -1 0 448.552 4.541 1 0 IJAFRM O=C([O-])c1cc(OCCc2ccccn2)ccc1NC(=O)c1ccc(Cl)cc1Cl ZINC000012358147 562981509 /nfs/dbraw/zinc/98/15/09/562981509.db2.gz KPVYCWCEYPSTHH-UHFFFAOYSA-N -1 0 431.275 4.960 1 0 IJAFRM O=C([O-])c1ccccc1OCC[C@H]1Oc2ccccc2N(Cc2ccc(Cl)cc2)C1=O ZINC000012358444 562981702 /nfs/dbraw/zinc/98/17/02/562981702.db2.gz QNDIBHYWRNBXRK-JOCHJYFZSA-N -1 0 437.879 4.802 1 0 IJAFRM COc1cc2ncn(C/C=C3\c4ccccc4COc4ccc(C(=O)[O-])cc43)c2cc1OC ZINC000013727145 563001378 /nfs/dbraw/zinc/00/13/78/563001378.db2.gz AQHXDXCTRAORGC-DJKKODMXSA-N -1 0 442.471 4.776 1 0 IJAFRM CC(C)S(=O)(=O)Nc1cccc([C@@H](c2c([O-])c3c(oc2=O)CCCCCC3)C2CC2)c1 ZINC000013761618 563005255 /nfs/dbraw/zinc/00/52/55/563005255.db2.gz QXFFMPDDRMQRJB-NRFANRHFSA-N -1 0 445.581 4.696 1 0 IJAFRM O=C([O-])CCC/C=C\C[C@H]1[C@H](NS(=O)(=O)c2ccc3ccccc3c2)[C@@H]2CC[C@H]1C2 ZINC000013765998 563005621 /nfs/dbraw/zinc/00/56/21/563005621.db2.gz FIPYJDOEJWQULW-XJFFXRDASA-N -1 0 427.566 4.734 1 0 IJAFRM CC(C)c1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)cn1-c1ccccc1 ZINC000013824755 563010448 /nfs/dbraw/zinc/01/04/48/563010448.db2.gz UBFHWBHHCSSZAB-FGZHOGPDSA-N -1 0 439.527 4.926 1 0 in-vitro IJAFRM Cc1cc(CNC(=O)c2cc(-c3ccc(C(C)C)cc3)n(C)n2)ccc1OC(C)(C)C(=O)[O-] ZINC000013983075 563014282 /nfs/dbraw/zinc/01/42/82/563014282.db2.gz ICQSHZWOSZQXQP-UHFFFAOYSA-N -1 0 449.551 4.691 1 0 IJAFRM O=C([O-])c1ccc2c(c1)[C@@H](SCCNC(=O)NCc1ccccc1)c1ccccc1CO2 ZINC000027079905 563039097 /nfs/dbraw/zinc/03/90/97/563039097.db2.gz RZIUGOVETKLBJB-QHCPKHFHSA-N -1 0 448.544 4.599 1 0 IJAFRM O=C([O-])C[C@@]1(O)C[C@@H](CCCCCn2c3ccccc3c3cc(Cl)ccc32)OC1=O ZINC000027182529 563040191 /nfs/dbraw/zinc/04/01/91/563040191.db2.gz MSKSUHPXQOJVEG-MWTRTKDXSA-N -1 0 429.900 4.530 1 0 IJAFRM CCC[C@H](NC(=O)Cc1ccc(C(=O)[O-])c(OCC)c1)c1ccccc1N1CCCCC1 ZINC000027559865 563044102 /nfs/dbraw/zinc/04/41/02/563044102.db2.gz BPMPFKUUFWRFKB-QFIPXVFZSA-N -1 0 438.568 4.974 1 0 IJAFRM O=C([O-])CCC/C=C\C[C@H]1[C@H](F)CC[C@@H]1NS(=O)(=O)c1ccc(Cl)c(Cl)c1 ZINC000028230412 563051829 /nfs/dbraw/zinc/05/18/29/563051829.db2.gz DHKYOTGHYYFQAZ-LDSTVHHRSA-N -1 0 438.348 4.590 1 0 IJAFRM CCCCc1nn(CCC)c(C(=O)[O-])c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000028250851 563052232 /nfs/dbraw/zinc/05/22/32/563052232.db2.gz DJQQCXCPUTVUGT-UHFFFAOYSA-N -1 0 444.539 4.772 1 0 IJAFRM Cc1ccc(SC2CN(c3c(F)cc4c(=O)c(C(=O)[O-])cn(C5CC5)c4c3F)C2)cc1 ZINC000028819214 563065146 /nfs/dbraw/zinc/06/51/46/563065146.db2.gz KRPYVDXRQQATLO-UHFFFAOYSA-N -1 0 442.487 4.602 1 0 IJAFRM Cc1ccn(-c2ccc(C(=O)Nc3ccccc3Cn3cccc3C(=O)[O-])c(Cl)c2)n1 ZINC000028824057 563066023 /nfs/dbraw/zinc/06/60/23/563066023.db2.gz KWUSIAGEJXYKJT-UHFFFAOYSA-N -1 0 434.883 4.634 1 0 IJAFRM CCCc1nc2c(nccc2C)n1Cc1ccc(O[C@H](C(=O)[O-])c2ccccc2OC)cc1 ZINC000029334100 563078186 /nfs/dbraw/zinc/07/81/86/563078186.db2.gz INLKHARSPJICMT-DEOSSOPVSA-N -1 0 445.519 4.954 1 0 IJAFRM CCOc1cc(CN2CCC(Nc3nc4ccc(C(=O)[O-])cc4o3)CC2)ccc1Cl ZINC000034963967 563088621 /nfs/dbraw/zinc/08/86/21/563088621.db2.gz MUGBUVZHEILUBD-UHFFFAOYSA-N -1 0 429.904 4.655 1 0 in-vitro IJAFRM O=C([O-])c1c(O)c(-c2ccc(Cl)cc2)nc2c(C(=O)NCc3ccccc3)cccc21 ZINC000035086919 563089367 /nfs/dbraw/zinc/08/93/67/563089367.db2.gz PSONRGFQOZLGMT-UHFFFAOYSA-N -1 0 432.863 4.889 1 0 IJAFRM CC(C)(Oc1cccc(F)c1)[C@@H]1OC[C@H](C/C=C\CCC(=O)[O-])[C@H](c2cccnc2)O1 ZINC000036242416 563092314 /nfs/dbraw/zinc/09/23/14/563092314.db2.gz ASWGNIDENBLKMB-QSUIMUHQSA-N -1 0 429.488 4.920 1 0 IJAFRM C[C@@H]1C[C@H](O)C2=C3[C@@H](C[C@@H]4C(C)(C)[C@H](O)CC[C@@]24C)Oc2ccc(C(=O)[O-])cc2C[C@@]31C ZINC000038969288 563098612 /nfs/dbraw/zinc/09/86/12/563098612.db2.gz MJJYRBWVKARFOM-FORJUWHVSA-N -1 0 440.580 4.599 1 0 IJAFRM CCCC[C@@H]1C=C(C(=O)[O-])[C@H](c2ccc(Cl)cc2)N1S(=O)(=O)c1ccc(C)cc1 ZINC000061947054 563151256 /nfs/dbraw/zinc/15/12/56/563151256.db2.gz GSTVLBKJTIJBGO-NQIIRXRSSA-N -1 0 433.957 4.964 3 0 IJAFRM CC[C@@H]1C=C(C(=O)[O-])[C@H](c2ccc(Cl)c(Cl)c2)N1S(=O)(=O)c1ccc(C)cc1 ZINC000061947050 563151268 /nfs/dbraw/zinc/15/12/68/563151268.db2.gz WUMRMRFAWVDYHE-KUHUBIRLSA-N -1 0 440.348 4.837 3 0 IJAFRM Cc1cccc(-c2ccoc2)c1Nc1nc(N(C)Cc2ccc3occc3c2)nc(=O)[n-]1 ZINC000064528274 563154794 /nfs/dbraw/zinc/15/47/94/563154794.db2.gz PYCBFRUMNFWIGI-UHFFFAOYSA-N -1 0 427.464 4.860 1 0 IJAFRM C[C@H](Sc1nnc(-c2ccc(NC(=O)c3cc4ccccc4s3)cc2)n1C)C(=O)[O-] ZINC000073196072 563169935 /nfs/dbraw/zinc/16/99/35/563169935.db2.gz PEPOAWDFVNSKMB-LBPRGKRZSA-N -1 0 438.534 4.514 1 0 IJAFRM CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(-c3cccs3)cc12)C(=O)[O-] ZINC000073222959 563170757 /nfs/dbraw/zinc/17/07/57/563170757.db2.gz FCPPENPYSAPSJG-FQEVSTJZSA-N -1 0 429.519 4.702 1 0 IJAFRM O=C([O-])c1cccc(N2CCC[C@H](CNC(=O)c3ccc(Oc4ccc(F)cc4)cc3)C2)c1 ZINC000073222797 563170772 /nfs/dbraw/zinc/17/07/72/563170772.db2.gz TXLZXEQBTCTHSW-GOSISDBHSA-N -1 0 448.494 4.963 1 0 IJAFRM CCC[C@@H](Oc1cnn(-c2cccc(CC)c2)c1)c1ccc(C(=O)NCCC(=O)[O-])cc1 ZINC000073240591 563171323 /nfs/dbraw/zinc/17/13/23/563171323.db2.gz BOVGXLSWVBPQFZ-HSZRJFAPSA-N -1 0 435.524 4.559 1 0 IJAFRM O=C([O-])[C@H](CCc1ccccc1)C(=O)Nc1ccccc1NC(=O)c1cc2ccccc2[nH]1 ZINC000073240680 563171337 /nfs/dbraw/zinc/17/13/37/563171337.db2.gz ANRSZDYEQUXIQO-LJQANCHMSA-N -1 0 441.487 4.692 1 0 IJAFRM Cc1c(-c2nn(Cc3ccccc3)c(=O)c3ccccc32)c2ccccc2n1CCC(=O)[O-] ZINC000095562528 563182663 /nfs/dbraw/zinc/18/26/63/563182663.db2.gz ARWHFKVLYOLLCT-UHFFFAOYSA-N -1 0 437.499 4.850 1 0 IJAFRM Cc1ccc(Oc2ccc(S(=O)(=O)[N-]c3nccs3)cc2F)c(-c2ccnn2C)c1 ZINC000095581711 563187684 /nfs/dbraw/zinc/18/76/84/563187684.db2.gz TZDSNPWMACDHNP-UHFFFAOYSA-N -1 0 444.513 4.584 1 0 IJAFRM O=S(=O)([N-]c1nccs1)c1ccc(Oc2ccccc2-c2ccccn2)c(F)c1 ZINC000095582093 563187749 /nfs/dbraw/zinc/18/77/49/563187749.db2.gz PCUIBLKLWYQMJW-UHFFFAOYSA-N -1 0 427.482 4.937 1 0 IJAFRM COc1ccccc1[C@H]1c2c([n-]nc2C(F)(F)F)C(=O)N1c1ccc(-c2ccon2)cc1 ZINC000096177156 563196355 /nfs/dbraw/zinc/19/63/55/563196355.db2.gz CRHARBBGOHVXEO-IBGZPJMESA-N -1 0 440.381 4.842 1 0 IJAFRM Cn1ncc(-c2ccc(-c3ccc(C4(C(=O)[O-])CC4)cc3)cc2)c1NC(=O)OC1CCC1 ZINC000095578644 541108527 /nfs/dbraw/zinc/10/85/27/541108527.db2.gz CJBZKRPBSHOGLR-UHFFFAOYSA-N -1 0 431.492 4.971 1 0 IJAFRM O=C([O-])c1cccc(Cn2nnc(-c3cccc(/C=C/c4ccc5ccccc5n4)c3)n2)c1 ZINC000013452802 562987542 /nfs/dbraw/zinc/98/75/42/562987542.db2.gz WIAHAFFPJNULBI-ACCUITESSA-N -1 0 433.471 4.805 1 0 IJAFRM O=C([O-])[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)c1cccc2ccccc21 ZINC000013476869 562989038 /nfs/dbraw/zinc/98/90/38/562989038.db2.gz CCGCFWQRXNPAAA-DEOSSOPVSA-N -1 0 438.483 4.518 1 0 IJAFRM COc1ccc([C@@H]2c3nc(NC(C)C)ccc3[C@H](c3ccc4c(c3)OCO4)[C@H]2C(=O)[O-])cc1 ZINC000013859863 563012365 /nfs/dbraw/zinc/01/23/65/563012365.db2.gz WQULYHKGCLHTBZ-KMDXXIMOSA-N -1 0 446.503 4.617 1 0 IJAFRM O=C([O-])CCC/C=C1\C[C@@H]2C[C@@H](O)[C@H](/C=C/[C@@H](O)[C@@H]3Cc4ccc(Cl)cc4C3)[C@@H]2C1 ZINC000026151434 563029031 /nfs/dbraw/zinc/02/90/31/563029031.db2.gz QITJIXDMDDJSSE-RWALCNHGSA-N -1 0 430.972 4.560 1 0 IJAFRM CCC1(CC)C(=O)N(C(=O)NCc2ccc3ccccc3c2)[C@@H]1Oc1ccc(C(=O)[O-])cc1 ZINC000027201814 563040581 /nfs/dbraw/zinc/04/05/81/563040581.db2.gz YECNZYAJEMKVDA-XMMPIXPASA-N -1 0 446.503 4.801 1 0 IJAFRM CC(C)(Oc1cccc(F)c1)[C@@H]1OC[C@H](C/C=C\CCC(=O)[O-])[C@@H](c2cccnc2)O1 ZINC000027750147 563046666 /nfs/dbraw/zinc/04/66/66/563046666.db2.gz ASWGNIDENBLKMB-LPYYDSJASA-N -1 0 429.488 4.920 1 0 IJAFRM CC(C)(Oc1ccccc1F)[C@@H]1OC[C@H](C/C=C\CCC(=O)[O-])[C@@H](c2cccnc2)O1 ZINC000027750121 563046710 /nfs/dbraw/zinc/04/67/10/563046710.db2.gz NJWKDECCDCFCCL-LPYYDSJASA-N -1 0 429.488 4.920 1 0 IJAFRM CCCC[C@@H](C(=O)[O-])c1csc(NC(=O)c2cccc(COc3ccccc3)n2)n1 ZINC000028459609 563055028 /nfs/dbraw/zinc/05/50/28/563055028.db2.gz QURQLAWKPGUNGM-QGZVFWFLSA-N -1 0 425.510 4.728 1 0 IJAFRM O=C([O-])C1=C(C(=O)Nc2c(F)cc(-c3cccc(OC(F)(F)F)c3)cc2F)CSC1 ZINC000028523682 563056292 /nfs/dbraw/zinc/05/62/92/563056292.db2.gz RNGPMGBNTLQLBV-UHFFFAOYSA-N -1 0 445.365 4.597 1 0 IJAFRM CC[C@H](C)c1ncc(CCC(=O)[O-])n1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 ZINC000028569484 563058927 /nfs/dbraw/zinc/05/89/27/563058927.db2.gz LMISZOHBOVWDSZ-NSHDSACASA-N -1 0 438.368 4.715 1 0 IJAFRM COc1cc(C(=O)[O-])ccc1Cn1ccc2ccc(NC(=O)[C@H](OC)c3ccccc3)cc21 ZINC000029473572 563080717 /nfs/dbraw/zinc/08/07/17/563080717.db2.gz NVEMTMKYADBPES-XMMPIXPASA-N -1 0 444.487 4.723 1 0 IJAFRM C[C@H](C(=O)NCCCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000035050526 563089086 /nfs/dbraw/zinc/08/90/86/563089086.db2.gz XXBSRLZDUBIABE-MYXKBYKWSA-N -1 0 431.617 4.543 1 0 IJAFRM Cc1oc(-c2ccccc2)nc1CN(C)Cc1ccc(C[C@@H](C(=O)[O-])n2cccc2)cc1 ZINC000040402829 563100957 /nfs/dbraw/zinc/10/09/57/563100957.db2.gz FCXQPXFVLDZXHP-DEOSSOPVSA-N -1 0 429.520 4.952 1 0 IJAFRM O=C([O-])c1cccc2oc(-c3cccc(O)c3NC(=O)c3ccc(F)c(F)c3F)nc21 ZINC000040848052 563107684 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COc1ccc(-c2c(C3CCCCC3)c3ccc(C(=O)[O-])cc3n2CC(=O)N(C)C)cn1 ZINC000013646688 562998819 /nfs/dbraw/zinc/99/88/19/562998819.db2.gz MOJSVBXNKNPZGA-UHFFFAOYSA-N -1 0 435.524 4.546 1 0 IJAFRM O=C([O-])CN1C(=O)S/C(=C\c2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)C1=O ZINC000013678240 563000689 /nfs/dbraw/zinc/00/06/89/563000689.db2.gz DMOKRASGCJHODN-MLPAPPSSSA-N -1 0 431.775 4.740 1 0 IJAFRM Cc1noc([N-]S(=O)(=O)c2ccsc2CCc2ccc(C)cc2)c1Br ZINC000013815749 563009317 /nfs/dbraw/zinc/00/93/17/563009317.db2.gz YRPDIYSYXUCGAU-UHFFFAOYSA-N -1 0 441.372 4.701 1 0 IJAFRM CCc1ccc(-c2ccsc2S(=O)(=O)[N-]c2onc(C)c2Br)cc1 ZINC000026578912 563034127 /nfs/dbraw/zinc/03/41/27/563034127.db2.gz MDEAKQNDFNTWOV-UHFFFAOYSA-N -1 0 427.345 4.837 1 0 IJAFRM O=C([O-])c1ccc2c(c1)[C@H](SCCNC(=O)NCc1ccccc1)c1ccccc1CO2 ZINC000027079898 563039110 /nfs/dbraw/zinc/03/91/10/563039110.db2.gz RZIUGOVETKLBJB-HSZRJFAPSA-N -1 0 448.544 4.599 1 0 IJAFRM CSCC[C@H](NC(=O)c1ccc(/C=C/c2cncnc2)cc1-c1ccccc1C)C(=O)[O-] ZINC000027765788 563047139 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445.422 4.750 1 0 IJAFRM O=C([O-])[C@H](Cc1c[nH]c2cc(OCc3ccccc3)ccc12)NC(=O)c1ccc(Cl)cc1 ZINC000034947198 563088620 /nfs/dbraw/zinc/08/86/20/563088620.db2.gz XKLQDWYXBTYWLA-QHCPKHFHSA-N -1 0 448.906 4.826 1 0 IJAFRM O=C(Nc1nc2ccc(Cl)cc2s1)Nc1cc(O)c2cc(S(=O)(=O)[O-])ccc2c1 ZINC000040812393 563106885 /nfs/dbraw/zinc/10/68/85/563106885.db2.gz JJHHCRXFLMKYEJ-UHFFFAOYSA-N -1 0 449.897 4.699 1 0 IJAFRM Cc1cccc(C)c1NC(=O)Nc1cc(F)ccc1C(=O)N[C@H](C(=O)[O-])C1CCCCC1 ZINC000040913643 563111116 /nfs/dbraw/zinc/11/11/16/563111116.db2.gz BIGDPUMSAKCSKE-NRFANRHFSA-N -1 0 441.503 4.850 1 0 IJAFRM O=C([O-])c1ccc(-n2ncc(C(=O)NC3C4CC5CC(C4)CC3C5)c2C2CCCC2)cc1 ZINC000043197911 563119334 /nfs/dbraw/zinc/11/93/34/563119334.db2.gz YKRNKUQRDVITDV-UHFFFAOYSA-N -1 0 433.552 4.783 1 0 IJAFRM O=C([O-])Cc1sc(CS(=O)(=O)c2ccc(Cl)cc2)nc1-c1ccc(Cl)cc1 ZINC000045337572 563131579 /nfs/dbraw/zinc/13/15/79/563131579.db2.gz JQJIHTZBNKHNKC-UHFFFAOYSA-N -1 0 442.345 4.718 1 0 IJAFRM Cc1cccc(C)c1N1C(=O)c2ccc(C(=O)Nc3cc(Cl)ccc3C(=O)[O-])cc2C1=O ZINC000049053509 563137031 /nfs/dbraw/zinc/13/70/31/563137031.db2.gz LCQHQJFEFHOAQC-UHFFFAOYSA-N -1 0 448.862 4.708 1 0 IJAFRM O=C([O-])CNC(=O)/C=C/CCCCCCCCCC=C(Br)Br ZINC000053298768 563142019 /nfs/dbraw/zinc/14/20/19/563142019.db2.gz ZLIHRGDEFDFVOK-ZRDIBKRKSA-N -1 0 439.188 4.886 1 0 in-vitro IJAFRM CCCCC[C@@H]1C=C(C(=O)[O-])[C@H](c2ccc(F)cc2)N1S(=O)(=O)c1ccc(C)cc1 ZINC000061947023 563151261 /nfs/dbraw/zinc/15/12/61/563151261.db2.gz HBGSLVZQUOYZOA-KNQAVFIVSA-N -1 0 431.529 4.840 3 0 IJAFRM Cc1ccc(C(=O)c2nc3ccccc3n2C/C=C/c2cccc(OCC(=O)[O-])c2)cc1 ZINC000071330009 563162347 /nfs/dbraw/zinc/16/23/47/563162347.db2.gz NROGDGHZDALZRE-FNORWQNLSA-N -1 0 426.472 4.753 1 0 IJAFRM Cc1ccc(C(=O)c2nc3ccccc3n2Cc2cccc(OC(C)(C)C(=O)[O-])c2)cc1 ZINC000071330091 563162417 /nfs/dbraw/zinc/16/24/17/563162417.db2.gz ONJDXLUPSLUGAQ-UHFFFAOYSA-N -1 0 428.488 4.866 1 0 IJAFRM Cc1c(C2=NN(Cc3ccccc3)C(=O)[C@H]3CCCC[C@@H]23)c2cc(F)ccc2n1CC(=O)[O-] ZINC000095561531 563182383 /nfs/dbraw/zinc/18/23/83/563182383.db2.gz YEUCKJPQRHLXHN-UXHICEINSA-N -1 0 447.510 4.726 1 0 IJAFRM O=C([O-])C[C@@H]1O[C@@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(CC2CC2)C1=O ZINC000095602842 563193269 /nfs/dbraw/zinc/19/32/69/563193269.db2.gz PLSLYOZGYCPTIL-TYPHKJRUSA-N -1 0 434.319 4.888 1 0 IJAFRM CC(C)[C@@H](C)OC(=O)Nc1c(-c2ccc(-c3ccc(C4(C(=O)[O-])CC4)cc3)cc2)nnn1C ZINC000095575698 541108278 /nfs/dbraw/zinc/10/82/78/541108278.db2.gz GTLJBSMYSBXGGC-MRXNPFEDSA-N -1 0 448.523 4.858 1 0 IJAFRM COc1ccccc1-c1ccc(C[C@H](NC(=O)Cc2cccc3ccccc32)C(=O)[O-])cc1 ZINC000013445225 562986795 /nfs/dbraw/zinc/98/67/95/562986795.db2.gz GAZLEYFYZBZIBV-VWLOTQADSA-N -1 0 439.511 4.870 1 0 IJAFRM CCCCOC1=C(C(=O)[O-])[C@H](c2ccc3c(c2)OCO3)Oc2cc(OCCC)ccc21 ZINC000013473372 562988321 /nfs/dbraw/zinc/98/83/21/562988321.db2.gz QMMPJBLUTFEACX-QFIPXVFZSA-N -1 0 426.465 4.950 1 0 IJAFRM CCCCOC1=C(C(=O)[O-])[C@@H](c2ccc3c(c2)OCO3)Oc2cc(OCCC)ccc21 ZINC000013473371 562988335 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4.825 1 0 IJAFRM Cc1nn(-c2ccc(Cn3cc(C(=O)[O-])c(=O)c4c(F)cccc43)cc2)c2ccccc12 ZINC000045374552 563133625 /nfs/dbraw/zinc/13/36/25/563133625.db2.gz DAOXPFFBTLHWDG-UHFFFAOYSA-N -1 0 427.435 4.534 1 0 IJAFRM Cc1ccc(S(=O)(=O)N2[C@H](CC3CCCC3)C=C(C(=O)[O-])[C@@H]2c2ccc(F)cc2)cc1 ZINC000061947022 563151275 /nfs/dbraw/zinc/15/12/75/563151275.db2.gz YTTQPIVBEGQDSB-OFNKIYASSA-N -1 0 443.540 4.840 3 0 IJAFRM COc1cccc([C@H]2CN(CC(=O)[O-])C(=O)[C@H](CC(C)C)c3ccc(Cl)cc32)c1OC ZINC000071315977 563161915 /nfs/dbraw/zinc/16/19/15/563161915.db2.gz AQYUGNGWEXBZGP-WOJBJXKFSA-N -1 0 445.943 4.546 1 0 IJAFRM O=C([O-])[C@@H]1CSc2c(-c3cccs3)c(Cc3cccc4ccccc43)c(CO)c(=O)n21 ZINC000084713569 563177758 /nfs/dbraw/zinc/17/77/58/563177758.db2.gz UCYPTLXUAOBYMK-IBGZPJMESA-N -1 0 449.553 4.545 1 0 IJAFRM CS(=O)(=O)c1ccc2c(c1)c1c(n2Cc2ccc(Cl)cc2)[C@@H](CC(=O)[O-])CCC1 ZINC000000603336 562918721 /nfs/dbraw/zinc/91/87/21/562918721.db2.gz OKONXEMKRUEWBR-OAHLLOKOSA-N -1 0 431.941 4.641 1 0 IJAFRM C/C(=C\C(=O)[O-])c1cc(CC(=O)N(C)CCc2ccccc2)cc(OCc2ccccc2)c1 ZINC000001533330 562922502 /nfs/dbraw/zinc/92/25/02/562922502.db2.gz OZIZIDNVWOMCNY-RCCKNPSSSA-N -1 0 443.543 4.997 1 0 IJAFRM CN(CCc1ccccc1)C(=O)Cn1c(C(=O)[O-])cc2cc(OCc3ccccc3)ccc21 ZINC000013758675 563004726 /nfs/dbraw/zinc/00/47/26/563004726.db2.gz GVQCWOGMFNJXKA-UHFFFAOYSA-N -1 0 442.515 4.620 1 0 IJAFRM Cc1cc(C)cc(-c2cc(NCc3c[nH]cn3)ccc2C(=O)N[C@@H](CC(C)C)C(=O)[O-])c1 ZINC000013796734 563007493 /nfs/dbraw/zinc/00/74/93/563007493.db2.gz SUTIPWLBYIUOBW-QHCPKHFHSA-N -1 0 434.540 4.535 1 0 IJAFRM CCc1nc2c(nc(C)cc2C)n1Cc1cc(Br)c([O-])c(Br)c1 ZINC000026188495 563029849 /nfs/dbraw/zinc/02/98/49/563029849.db2.gz FJHNYMJZVBIXJG-UHFFFAOYSA-N -1 0 439.151 4.889 1 0 IJAFRM O=C(c1ccc(-c2ccccc2)cc1)N1c2c3ccccc3sc2C(=O)[N-]S1(=O)=O ZINC000027736268 563046361 /nfs/dbraw/zinc/04/63/61/563046361.db2.gz GTTHXQPTXIHOOD-UHFFFAOYSA-N -1 0 434.498 4.778 1 0 IJAFRM CC[C@H](C)c1ncc(/C=C/C(=O)[O-])n1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 ZINC000028569374 563058787 /nfs/dbraw/zinc/05/87/87/563058787.db2.gz MCCKMMXSGGAVBK-FBOQAHMBSA-N -1 0 436.352 4.796 1 0 IJAFRM COc1ccc(C(=O)Nc2c(=O)cc([O-])c3c(O)cc(-c4ccccc4Cl)oc2-3)cc1 ZINC000028639857 563060040 /nfs/dbraw/zinc/06/00/40/563060040.db2.gz HDOFRSOUPSLNLW-UHFFFAOYSA-N -1 0 437.835 4.786 1 0 IJAFRM CS(=O)(=O)c1cc(F)cc2c1[C@H](Cc1ccc(Cl)cc1)C1=C2CC[C@@H]1CC(=O)[O-] ZINC000028821753 563065448 /nfs/dbraw/zinc/06/54/48/563065448.db2.gz XVDBPTBYOQVDDU-FZKQIMNGSA-N -1 0 434.916 4.861 1 0 IJAFRM O=C1CN(c2csc(-c3cccc(NC4CCCCC4)c3)c2Cl)S(=O)(=O)[N-]1 ZINC000028886842 563068167 /nfs/dbraw/zinc/06/81/67/563068167.db2.gz LEQAMYZMFUAZJQ-UHFFFAOYSA-N -1 0 425.963 4.834 1 0 IJAFRM O=C([O-])CCc1ccc(OCCN(Cc2ccccn2)c2nc3ccccc3s2)cc1 ZINC000028902535 563069101 /nfs/dbraw/zinc/06/91/01/563069101.db2.gz GDXXVLNEDUZCKM-UHFFFAOYSA-N -1 0 433.533 4.794 1 0 IJAFRM Cc1nc(-c2ccccc2)c(CCC(=O)c2ccc(C[C@@H]3SC(=O)[N-]C3=O)cc2)s1 ZINC000029548599 563081870 /nfs/dbraw/zinc/08/18/70/563081870.db2.gz YADRJLUXCTWXGL-FQEVSTJZSA-N -1 0 436.558 4.828 1 0 IJAFRM O=C([O-])COc1ccc(-c2ccc(Cl)cc2)cc1C(=O)c1cnn(-c2ccccc2)c1 ZINC000036127029 563091147 /nfs/dbraw/zinc/09/11/47/563091147.db2.gz YVBANBQEFCQYAS-UHFFFAOYSA-N -1 0 432.863 4.887 1 0 IJAFRM CC(C)(Oc1ccccc1F)[C@@H]1OC[C@H](C/C=C\CCC(=O)[O-])[C@H](c2cccnc2)O1 ZINC000036242408 563092318 /nfs/dbraw/zinc/09/23/18/563092318.db2.gz NJWKDECCDCFCCL-QSUIMUHQSA-N -1 0 429.488 4.920 1 0 IJAFRM Cc1cc([N-]S(=O)(=O)c2ccc(NC(=S)Nc3ccc(C)c(Cl)c3)cc2)no1 ZINC000040421181 563102244 /nfs/dbraw/zinc/10/22/44/563102244.db2.gz SQSQXNWXVOPLPB-UHFFFAOYSA-N -1 0 436.946 4.555 1 0 IJAFRM COc1cccc(-c2cc(C(=O)Nc3coc4c(C)c([O-])ccc4c3=O)ccc2OC)c1 ZINC000045353893 563132431 /nfs/dbraw/zinc/13/24/31/563132431.db2.gz XXBGNBQTIXCOFU-UHFFFAOYSA-N -1 0 431.444 4.744 1 0 IJAFRM CN(C(=O)C1(c2ccc(F)cc2)CCCC1)[C@@H]1CCc2c(CC(=O)[O-])c3ccccc3n2C1 ZINC000068204187 563161160 /nfs/dbraw/zinc/16/11/60/563161160.db2.gz UPZGABGQGJFIDG-HXUWFJFHSA-N -1 0 448.538 4.693 1 0 IJAFRM O=C([O-])[C@@H](CCc1ccccc1)C(=O)Nc1ccccc1NC(=O)c1cc2ccccc2[nH]1 ZINC000073240679 563171312 /nfs/dbraw/zinc/17/13/12/563171312.db2.gz ANRSZDYEQUXIQO-IBGZPJMESA-N -1 0 441.487 4.692 1 0 IJAFRM COc1ccc([C@@H]2CC(c3c([O-])c4ccccc4[nH]c3=O)=NN2c2ccccc2)cc1OC ZINC000096938793 563199903 /nfs/dbraw/zinc/19/99/03/563199903.db2.gz KORDFPJIIZIIPU-NRFANRHFSA-N -1 0 441.487 4.607 1 0 IJAFRM O=C([O-])c1cc(-c2ccc(OCc3ccccc3)cc2)nc2c1cnn2Cc1ccncc1 ZINC000095584565 1149449261 /nfs/dbraw/zinc/44/92/61/1149449261.db2.gz LEKPQTJLNDALBT-UHFFFAOYSA-N -1 0 436.471 4.819 1 0 in-vitro IJAFRM C[C@@H]1Oc2cc(=O)c3c([O-])c(O)c(-c4cc(O)c5c(c4)C=CC(C)(C)O5)oc-3c2C1(C)C ZINC000013380012 291392473 /nfs/dbraw/zinc/39/24/73/291392473.db2.gz WYEJSRSJEMZHNA-NSHDSACASA-N -1 0 436.460 4.820 1 0 biogenic,in-vitro IJAFRM Cc1cc(S(=O)(=O)NC2=Nc3ccccc3[C@@H](c3ccccc3)N2)c([S-])cc1Cl ZINC000005579337 562944197 /nfs/dbraw/zinc/94/41/97/562944197.db2.gz CNGIIHARYNMZFO-HXUWFJFHSA-N -1 0 443.981 4.596 1 0 IJAFRM C[C@H]1Oc2cc(=O)c3c([O-])c(O)c(-c4cc(O)c5c(c4)C=CC(C)(C)O5)oc-3c2C1(C)C ZINC000013380011 562985885 /nfs/dbraw/zinc/98/58/85/562985885.db2.gz WYEJSRSJEMZHNA-LLVKDONJSA-N -1 0 436.460 4.820 1 0 IJAFRM CCCCOC1=C(C(=O)[O-])[C@@H](c2ccc3c(c2)OCO3)Oc2cccc(OCCC)c21 ZINC000013473359 562988229 /nfs/dbraw/zinc/98/82/29/562988229.db2.gz MNYWXVVCKDPRDV-JOCHJYFZSA-N -1 0 426.465 4.950 1 0 IJAFRM C/C(=C\C[C@@H]1OC(=O)[N-]C1=O)c1cccc(OCCc2nc(-c3ccccc3)oc2C)c1 ZINC000013558113 562993553 /nfs/dbraw/zinc/99/35/53/562993553.db2.gz UVWOLJAZRBAHMZ-GSTVHYHFSA-N -1 0 432.476 4.700 1 0 IJAFRM O=C([O-])[C@@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)c1cc2ccccc2s1 ZINC000013589840 562996489 /nfs/dbraw/zinc/99/64/89/562996489.db2.gz AFTWTNFGJVGUOC-HXUWFJFHSA-N -1 0 444.512 4.579 1 0 IJAFRM CCCS(=O)(=O)Nc1cccc([C@H](c2c([O-])c3c(oc2=O)CCCCCC3)C2CC2)c1 ZINC000013761615 563005311 /nfs/dbraw/zinc/00/53/11/563005311.db2.gz XOQCYHGKRNQGKV-OAQYLSRUSA-N -1 0 445.581 4.698 1 0 IJAFRM O=C([O-])c1cc(CCCCCCCNS(=O)(=O)c2ccccc2)c2cccccc1-2 ZINC000013826271 563010490 /nfs/dbraw/zinc/01/04/90/563010490.db2.gz IMHLAEYEOCNFEF-UHFFFAOYSA-N -1 0 425.550 4.961 1 0 IJAFRM CCCCOc1cccc([C@H](O)/C=C/c2cccc(C[C@H](O)c3cccc(C(=O)[O-])c3)n2)c1 ZINC000013833513 563011763 /nfs/dbraw/zinc/01/17/63/563011763.db2.gz VNVMCRUILIWSLZ-LASATKFFSA-N -1 0 447.531 4.982 1 0 IJAFRM CCCCOc1cccc([C@@H](O)/C=C/c2cccc(C[C@H](O)c3cccc(C(=O)[O-])c3)n2)c1 ZINC000013833512 563011770 /nfs/dbraw/zinc/01/17/70/563011770.db2.gz VNVMCRUILIWSLZ-ZZXVIJKLSA-N -1 0 447.531 4.982 1 0 IJAFRM CCCCOc1cccc([C@@H](O)CCc2cccc(C[C@H](O)c3cccc(C(=O)[O-])c3)n2)c1 ZINC000013833516 563011830 /nfs/dbraw/zinc/01/18/30/563011830.db2.gz MNQGSCNNNPTJIQ-UIOOFZCWSA-N -1 0 449.547 4.901 1 0 IJAFRM CCCCCN(CCCCC)C(=O)[C@@H](CCC(=O)[O-])NC(=O)Nc1ccc(Cl)cc1 ZINC000013884318 563013744 /nfs/dbraw/zinc/01/37/44/563013744.db2.gz GFMBISIECXFEJK-LJQANCHMSA-N -1 0 439.984 4.904 1 0 IJAFRM 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563105221 /nfs/dbraw/zinc/10/52/21/563105221.db2.gz MBOOYYNGNHOKNT-UHFFFAOYSA-N -1 0 437.240 4.558 1 0 IJAFRM Cc1cc(C(=O)[O-])nn1Cc1cc(Br)ccc1OCc1cccc(Cl)c1 ZINC000040568569 563105226 /nfs/dbraw/zinc/10/52/26/563105226.db2.gz XUBYJWPTNIAGSN-UHFFFAOYSA-N -1 0 435.705 4.933 1 0 IJAFRM COCCN(C)C(=O)Cn1c2cc(C(=O)[O-])ccc2c(C2CCCCC2)c1-c1ccoc1 ZINC000045373504 563133546 /nfs/dbraw/zinc/13/35/46/563133546.db2.gz NRIREWJKOFRNKX-UHFFFAOYSA-N -1 0 438.524 4.752 1 0 IJAFRM Cn1cc(-c2nc(C(c3ccc(F)cc3)c3ccc(F)cc3)sc2CC(=O)[O-])cn1 ZINC000045385722 563133821 /nfs/dbraw/zinc/13/38/21/563133821.db2.gz NJCZQFVSPLNRQV-UHFFFAOYSA-N -1 0 425.460 4.629 1 0 IJAFRM COC(=O)N(CC(=O)[O-])Cc1cccc(OCc2csc(-c3cccc(Cl)c3)n2)c1 ZINC000049048575 563136788 /nfs/dbraw/zinc/13/67/88/563136788.db2.gz WGJNIZPUDYLOBQ-UHFFFAOYSA-N -1 0 446.912 4.696 1 0 IJAFRM CCc1ccc([C@H]2C(C(=O)[O-])=C[C@@H](C(C)(C)C)N2S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000061947038 563151280 /nfs/dbraw/zinc/15/12/80/563151280.db2.gz 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ZINC000028755096 563063288 /nfs/dbraw/zinc/06/32/88/563063288.db2.gz OYHGPTAHWDGWQP-NXVGNOFTSA-N -1 0 427.497 4.580 1 0 IJAFRM CS(=O)(=O)c1cc(F)cc2c1[C@@H](Cc1ccc(Cl)cc1)C1=C2CC[C@@H]1CC(=O)[O-] ZINC000028821754 563065480 /nfs/dbraw/zinc/06/54/80/563065480.db2.gz XVDBPTBYOQVDDU-ACJLOTCBSA-N -1 0 434.916 4.861 1 0 IJAFRM C[C@@H](c1c2c(cc(F)cc2S(C)(=O)=O)n2c1[C@H](CC(=O)[O-])CC2)c1ccc(Cl)cc1 ZINC000029052958 563073197 /nfs/dbraw/zinc/07/31/97/563073197.db2.gz UVIUTKCWXFOQKN-OCCSQVGLSA-N -1 0 449.931 4.951 1 0 IJAFRM COc1cc(C(=O)[O-])ccc1Cn1ccc2ccc(NC(=O)NCc3ccccc3)cc21 ZINC000029475200 563080836 /nfs/dbraw/zinc/08/08/36/563080836.db2.gz OJBZSADYLSFSBV-UHFFFAOYSA-N -1 0 429.476 4.718 1 0 IJAFRM COc1cc([N-]S(=O)(=O)c2ccc3c(c2)c2ccccc2n3C)c(OC)cc1Cl ZINC000035064613 563089167 /nfs/dbraw/zinc/08/91/67/563089167.db2.gz XAXPULBCRIPFSZ-UHFFFAOYSA-N -1 0 430.913 4.803 1 0 IJAFRM O=C(N/C=C/c1ccc(F)c(F)c1)[C@@H](c1csc2ccc(Cl)cc21)[P@](=O)([O-])O ZINC000038309790 563097427 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CC(C)Oc1ccc2c(c1)C(c1ccc(O)cc1)=C(C(=O)[O-])[C@H](c1ccc3c(c1)OCO3)O2 ZINC000013473483 562988430 /nfs/dbraw/zinc/98/84/30/562988430.db2.gz HWVMJVABFQFFPJ-VWLOTQADSA-N -1 0 446.455 4.928 1 0 IJAFRM O=C([O-])Cn1ccc2cc(OCCCOc3ccc(C(=O)c4ccc(F)cc4)cc3)ccc21 ZINC000013681495 563000972 /nfs/dbraw/zinc/00/09/72/563000972.db2.gz KAFMYLUZZVTZNM-UHFFFAOYSA-N -1 0 447.462 4.944 1 0 IJAFRM CCCn1nc(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(C(=O)[O-])c1C(C)C ZINC000013761001 563005044 /nfs/dbraw/zinc/00/50/44/563005044.db2.gz GYHVBBCGDXQPOT-UHFFFAOYSA-N -1 0 430.512 4.553 1 0 IJAFRM O=C([O-])c1cc(/C=C/C(=O)N2CCOCC2)ccc1Sc1ccc(Cl)cc1Cl ZINC000013814885 563009313 /nfs/dbraw/zinc/00/93/13/563009313.db2.gz OWSMSBRRRUBQDJ-QHHAFSJGSA-N -1 0 438.332 4.715 1 0 IJAFRM COc1ccc2c(ccc(Oc3ccccc3)c2C(=O)N(C)CC(=O)[O-])c1C(F)(F)F ZINC000013823574 563010225 /nfs/dbraw/zinc/01/02/25/563010225.db2.gz NEWFXPBRHRHAPJ-UHFFFAOYSA-N -1 0 433.382 4.816 1 0 IJAFRM 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O=C([O-])[C@H](Cc1ccccc1)Cn1ccc2cc(OCCCNc3ccccn3)ccc21 ZINC000028471918 563055561 /nfs/dbraw/zinc/05/55/61/563055561.db2.gz ROJUDZJFSSRVQD-JOCHJYFZSA-N -1 0 429.520 4.861 1 0 IJAFRM O=C(Nc1ccc2cccnc2c1)c1cc(Cl)ccc1[N-]S(=O)(=O)c1ccccc1 ZINC000028870755 563067542 /nfs/dbraw/zinc/06/75/42/563067542.db2.gz UASVCMQDBUJXHU-UHFFFAOYSA-N -1 0 437.908 4.941 1 0 IJAFRM O=S(=O)([N-]c1nc(C23CC4CC(CC(C4)C2)C3)cs1)c1cccc(C(F)(F)F)c1 ZINC000034642770 563086802 /nfs/dbraw/zinc/08/68/02/563086802.db2.gz WZZYXUYUVWTSOI-UHFFFAOYSA-N -1 0 442.528 5.431 1 0 IJAFRM CCS(=O)(=O)c1ccc(Oc2c(C)n(CC(=O)[O-])c3ccc(C(F)(F)F)cc32)cc1 ZINC000035861722 563090149 /nfs/dbraw/zinc/09/01/49/563090149.db2.gz QWEDSNMFNSHPJW-UHFFFAOYSA-N -1 0 441.427 4.639 1 0 IJAFRM CS(=O)(=O)c1cccc2c3c(n(Cc4ccc(Cl)cc4)c21)[C@H](CC(=O)[O-])CCC3 ZINC000036190337 563091939 /nfs/dbraw/zinc/09/19/39/563091939.db2.gz LOFDECJHZOIDID-HNNXBMFYSA-N -1 0 431.941 4.641 1 0 IJAFRM CCCCC/C=C/C/C=C/CCCCCCCC(=O)N[C@H](C(=O)OCC)c1nnn[n-]1 ZINC000040975638 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425.819 4.994 1 0 IJAFRM O=C([O-])c1ccc2c(c1)[C@@H](SCCNC(=O)Nc1ccccc1)c1ccccc1CO2 ZINC000013727027 563001436 /nfs/dbraw/zinc/00/14/36/563001436.db2.gz BBBOCMYSWLTTKT-QFIPXVFZSA-N -1 0 434.517 4.922 1 0 IJAFRM O=C(c1ccc([O-])c(Cl)c1)N1CCc2c3ccccc3n(Cc3ccc(O)cc3)c2C1 ZINC000014946254 563015412 /nfs/dbraw/zinc/01/54/12/563015412.db2.gz OZJBQBSQGZHHNA-UHFFFAOYSA-N -1 0 432.907 4.953 1 0 IJAFRM Cc1noc([N-]S(=O)(=O)c2sccc2-c2ccc(C)cc2C)c1Br ZINC000026579102 563034134 /nfs/dbraw/zinc/03/41/34/563034134.db2.gz RAYIQSXQPBGDMP-UHFFFAOYSA-N -1 0 427.345 4.892 1 0 IJAFRM Nc1nc(Sc2cccc(C(=O)[O-])c2)nc2c(-c3ccc(Cl)c(Cl)c3)cnn21 ZINC000027981389 563048557 /nfs/dbraw/zinc/04/85/57/563048557.db2.gz OCBHCPGJITZKAI-UHFFFAOYSA-N -1 0 432.292 4.530 1 0 IJAFRM Cc1cc2c(cccc2CC(=O)[O-])n1C(=O)c1ccc(OC[C@H]2Cc3ccccc3O2)cc1 ZINC000028369623 563053755 /nfs/dbraw/zinc/05/37/55/563053755.db2.gz PUNPVQHDYGWYHY-JOCHJYFZSA-N -1 0 441.483 4.648 1 0 IJAFRM CC[C@@]1(C(=O)[O-])Cc2cc(OCCCOc3ccc(OCC(F)(F)F)cc3)ccc2O1 ZINC000028473867 563055669 /nfs/dbraw/zinc/05/56/69/563055669.db2.gz FCBSMBVOWOVEBM-NRFANRHFSA-N -1 0 440.414 4.644 1 0 IJAFRM COc1cccc(/C=C/C(=O)Nc2ccc(-c3nc4cc(CC(=O)[O-])ccc4o3)cc2)c1 ZINC000028524659 563056548 /nfs/dbraw/zinc/05/65/48/563056548.db2.gz UOUILQHLHKSOPU-WUXMJOGZSA-N -1 0 428.444 4.782 1 0 IJAFRM CCOC(=O)[C@H](C(=O)[O-])[C@H]1CCc2cc(OCCc3nc(-c4ccccc4)oc3C)ccc21 ZINC000028565951 563058214 /nfs/dbraw/zinc/05/82/14/563058214.db2.gz WJKHDMILMYVVAG-GMAHTHKFSA-N -1 0 449.503 4.565 1 0 IJAFRM CC1=C(C(=O)[O-])[C@H](c2ccc(OCCn3c4ccccc4c4ccccc43)cc2)NC(=O)N1 ZINC000028706622 563062096 /nfs/dbraw/zinc/06/20/96/563062096.db2.gz MWYILUFIXQCFSK-DEOSSOPVSA-N -1 0 441.487 4.586 1 0 IJAFRM CCc1nc2c(nc(C)cc2C)n1Cc1ccc(O[C@H](C(=O)[O-])c2ccccc2)c(OC)c1 ZINC000036175981 563091506 /nfs/dbraw/zinc/09/15/06/563091506.db2.gz FLBNBGFOMVPGKE-DEOSSOPVSA-N -1 0 445.519 4.872 1 0 IJAFRM COc1ccc(C/C=C/c2ccccc2/C=C/C(=O)[N-]S(=O)(=O)c2cccs2)cc1 ZINC000036349277 563093076 /nfs/dbraw/zinc/09/30/76/563093076.db2.gz FOWNATDGGRVFPX-QUUIIRRUSA-N -1 0 439.558 4.531 1 0 IJAFRM C[C@H](C(=O)NCCCC(=O)[O-])[C@H]1CC[C@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000040822449 563107004 /nfs/dbraw/zinc/10/70/04/563107004.db2.gz XXBSRLZDUBIABE-FSJRDURWSA-N -1 0 431.617 4.543 1 0 IJAFRM Nc1ccc(-c2nc(C(c3ccc(F)cc3)c3ccc(F)cc3)sc2CC(=O)[O-])cn1 ZINC000045340108 563131952 /nfs/dbraw/zinc/13/19/52/563131952.db2.gz BXTPYMOEOBNFOK-UHFFFAOYSA-N -1 0 437.471 4.873 1 0 IJAFRM O=C([O-])c1cn(Cc2ccc(-n3cnc(-c4ccccc4)c3)cc2)c2cccc(F)c2c1=O ZINC000045373669 563133542 /nfs/dbraw/zinc/13/35/42/563133542.db2.gz GZTBTVOKHNCDLW-UHFFFAOYSA-N -1 0 439.446 4.740 1 0 IJAFRM C[C@@H]1C[C@@H](N(C(=O)/C=C/C(=O)[O-])c2ccccc2)c2ccccc2N1C(=O)c1ccccc1 ZINC000049034336 563136103 /nfs/dbraw/zinc/13/61/03/563136103.db2.gz FCEVNEIFHZUWND-ZCGNXWCTSA-N -1 0 440.499 4.841 1 0 IJAFRM CC(=O)c1cn(CC(=O)COc2ccc(Oc3ccccc3)cc2)c2ccc(C(=O)[O-])cc12 ZINC000049055173 563137181 /nfs/dbraw/zinc/13/71/81/563137181.db2.gz QBWPJILGKSYPSE-UHFFFAOYSA-N -1 0 443.455 4.983 1 0 IJAFRM CC(C)Nc1c(F)cc2c(=O)c(C(=O)[O-])cn(Cc3ccc(C(F)(F)F)cc3)c2c1F ZINC000071330074 563162447 /nfs/dbraw/zinc/16/24/47/563162447.db2.gz FNVJEDJLOPVXQW-UHFFFAOYSA-N -1 0 440.368 4.865 1 0 IJAFRM COc1ccc(C(=O)c2coc3c2cc([O-])c(Br)c3Br)cc1 ZINC000072176311 563165573 /nfs/dbraw/zinc/16/55/73/563165573.db2.gz VKOLAPQJYGBPIP-UHFFFAOYSA-N -1 0 426.060 4.903 1 0 IJAFRM O=C([O-])c1cccc(N2CCC[C@@H](CNC(=O)c3ccc(Oc4ccc(F)cc4)cc3)C2)c1 ZINC000073222799 563170748 /nfs/dbraw/zinc/17/07/48/563170748.db2.gz TXLZXEQBTCTHSW-SFHVURJKSA-N -1 0 448.494 4.963 1 0 IJAFRM O=C(/C=C/c1ccccc1OCc1ccc2ccccc2c1)[N-]S(=O)(=O)c1cccs1 ZINC000095564175 563183103 /nfs/dbraw/zinc/18/31/03/563183103.db2.gz SVHUPQZCWNQSPJ-BUHFOSPRSA-N -1 0 449.553 4.999 1 0 IJAFRM CCOc1ccc2c(c1)C(c1ccc(OC)cc1)=C(C(=O)[O-])[C@H](c1ccc3c(c1)OCO3)O2 ZINC000013473377 562988319 /nfs/dbraw/zinc/98/83/19/562988319.db2.gz KMZQBJHEQFQYGF-VWLOTQADSA-N -1 0 446.455 4.843 1 0 IJAFRM COCCCC1=C(C(=O)[O-])[C@@H](c2ccc3c(c2)OCO3)Oc2ccc(OC(C)C)cc21 ZINC000013473465 562988408 /nfs/dbraw/zinc/98/84/08/562988408.db2.gz ILXGDKSIYZRHDA-HSZRJFAPSA-N -1 0 426.465 4.601 1 0 IJAFRM CCN(CC)C(=O)/C=C(\C)c1ccc(OCc2ccccc2Cl)c(OCC(=O)[O-])c1 ZINC000013782702 563006850 /nfs/dbraw/zinc/00/68/50/563006850.db2.gz HLVNHPRPALGDLM-FOWTUZBSSA-N -1 0 431.916 4.654 1 0 IJAFRM CC(C)CCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncccc1C(=O)[O-] ZINC000013832831 563011552 /nfs/dbraw/zinc/01/15/52/563011552.db2.gz VSGQTNYUIDMLBQ-UHFFFAOYSA-N -1 0 442.523 4.680 1 0 IJAFRM CC[C@@H](C)C(=O)c1c(O)c(CC=C(C)C)c([O-])c2c([C@H](CC)OC(C)=O)cc(=O)oc12 ZINC000014586072 563014582 /nfs/dbraw/zinc/01/45/82/563014582.db2.gz CIJFRPODNXMJFU-DYVFJYSZSA-N -1 0 430.497 4.956 1 0 endogenous,in-man IJAFRM CC[C@@H](C)C(=O)c1c(O)c(CC=C(C)C)c([O-])c2c([C@@H](CC)OC(C)=O)cc(=O)oc12 ZINC000014586069 563014599 /nfs/dbraw/zinc/01/45/99/563014599.db2.gz CIJFRPODNXMJFU-CXAGYDPISA-N -1 0 430.497 4.956 1 0 endogenous,in-man IJAFRM O=C([O-])c1ccc2c(c1)[C@H](SCCNC(=O)C1CCCCC1)c1ccccc1CO2 ZINC000027077965 563039033 /nfs/dbraw/zinc/03/90/33/563039033.db2.gz SORLXTQYFSLING-JOCHJYFZSA-N -1 0 425.550 4.796 1 0 IJAFRM [NH3+][C@@H](CC1CCCCC1)[P@](=O)([O-])C/C(=C/c1ccc(F)c(Br)c1)C(=O)[O-] ZINC000027108943 563039996 /nfs/dbraw/zinc/03/99/96/563039996.db2.gz DRSZIJXRLIGWES-XMCSSRMMSA-N -1 0 448.269 4.582 1 0 IJAFRM CCCCC[C@](C)(O)/C=C/[C@H]1[C@H](SCCO)CC(=O)[C@@H]1CCCCCCC(=O)[O-] ZINC000028008856 563049547 /nfs/dbraw/zinc/04/95/47/563049547.db2.gz XZZRTVHVKDGNGL-MPNFDFBUSA-N -1 0 428.635 4.598 1 0 IJAFRM O=C([O-])CCCCn1c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2c2c1CCCC2 ZINC000028127362 563051203 /nfs/dbraw/zinc/05/12/03/563051203.db2.gz ALQISIGUVXFHCF-UHFFFAOYSA-N -1 0 444.528 4.715 1 0 IJAFRM C[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](/C=C/c3ccc4cc(OCC(=O)[O-])ccc4n3)[C@H]12 ZINC000028571109 563059169 /nfs/dbraw/zinc/05/91/69/563059169.db2.gz CETIIUKXFMSWEH-GGKDEEGVSA-N -1 0 435.520 4.715 1 0 IJAFRM C[C@@H](c1c2c(cc(F)cc2S(C)(=O)=O)n2c1[C@@H](CC(=O)[O-])CC2)c1ccc(Cl)cc1 ZINC000029052951 563073177 /nfs/dbraw/zinc/07/31/77/563073177.db2.gz UVIUTKCWXFOQKN-TZMCWYRMSA-N -1 0 449.931 4.951 1 0 IJAFRM CCc1nc2c(nc(C)cc2C)n1Cc1ccc(O[C@@H](C(=O)[O-])c2ccccc2)c(OC)c1 ZINC000036175985 563091504 /nfs/dbraw/zinc/09/15/04/563091504.db2.gz FLBNBGFOMVPGKE-XMMPIXPASA-N -1 0 445.519 4.872 1 0 IJAFRM C[C@H](C(=O)NCCCCC(=O)[O-])[C@H]1CC[C@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000040576124 563105317 /nfs/dbraw/zinc/10/53/17/563105317.db2.gz LMNDRIASVDGCEI-CMCMQPCNSA-N -1 0 445.644 4.934 1 0 IJAFRM Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)NC2(C(=O)[O-])CC2)c(C)c1 ZINC000040934272 563112378 /nfs/dbraw/zinc/11/23/78/563112378.db2.gz WLQGUZDUFXQXRB-UHFFFAOYSA-N -1 0 431.492 4.756 1 0 IJAFRM COc1ccc(-c2ccn(-c3ccc(C(=O)[O-])c(O)c3)c2-c2ccc(C(N)=O)cc2C)cc1 ZINC000071295878 563161703 /nfs/dbraw/zinc/16/17/03/563161703.db2.gz APARPRRWRUIPGQ-UHFFFAOYSA-N -1 0 442.471 4.631 1 0 IJAFRM CC(C)[C@H](Sc1nc2cc(Cl)ccc2s1)C(=O)[N-]S(=O)(=O)c1ccccc1 ZINC000072142779 563164902 /nfs/dbraw/zinc/16/49/02/563164902.db2.gz CNCBRXVUTZRPQU-INIZCTEOSA-N -1 0 440.999 4.572 1 0 IJAFRM Cc1cc(C)c2c(c1C)O[C@@](C)(COc1ccc(C[C@H]3SC(=O)[N-]C3=O)cc1)CC2 ZINC000073314443 563172350 /nfs/dbraw/zinc/17/23/50/563172350.db2.gz RUAAPYPVRBOYLH-HYBUGGRVSA-N -1 0 425.550 4.669 1 0 IJAFRM COc1cc(Cl)cc2cc(-c3cn(-c4cccc(C(=O)[O-])c4)c(=S)[nH]3)c(=O)oc21 ZINC000082154786 563173529 /nfs/dbraw/zinc/17/35/29/563173529.db2.gz HJKTUFXPVSDGCO-UHFFFAOYSA-N -1 0 428.853 4.668 1 0 IJAFRM Cc1c(C2=NN(Cc3ccccc3)C(=O)[C@H]3CCCC[C@H]23)c2cc(F)ccc2n1CC(=O)[O-] ZINC000095561529 563182388 /nfs/dbraw/zinc/18/23/88/563182388.db2.gz YEUCKJPQRHLXHN-PMACEKPBSA-N -1 0 447.510 4.726 1 0 IJAFRM O=C([O-])[C@H](Cc1ccccc1)N(Cc1cccnc1)C(=O)c1ccc(Cl)cc1Cl ZINC000003625546 562936919 /nfs/dbraw/zinc/93/69/19/562936919.db2.gz VMHMNKZZQSDIIU-FQEVSTJZSA-N -1 0 429.303 4.727 1 0 IJAFRM CCCCOC1=C(C(=O)[O-])[C@@H](c2ccc3c(c2)OCO3)Oc2ccc(OC(C)C)cc21 ZINC000013473367 562988312 /nfs/dbraw/zinc/98/83/12/562988312.db2.gz XQFQUDHLBQXSGW-JOCHJYFZSA-N -1 0 426.465 4.949 1 0 IJAFRM O=C([O-])[C@@H]1C2c3ccccc3C(c3ccccc32)[C@H]1C(=O)NCC12CC3CC(CC(C3)C1)C2 ZINC000013755778 563004277 /nfs/dbraw/zinc/00/42/77/563004277.db2.gz LJICKOHUCGTRKC-RLJAIPBVSA-N -1 0 441.571 4.927 1 0 IJAFRM COc1ccc2c(C(=S)N(C)CC(=O)[O-])cc(-c3ccccc3)cc2c1Br ZINC000013823548 563010232 /nfs/dbraw/zinc/01/02/32/563010232.db2.gz WUDXANNSHXQQSC-UHFFFAOYSA-N -1 0 444.350 4.970 1 0 IJAFRM O=C1C=C(c2ccc(O)cc2)/C(=C/c2cc(Br)c([O-])c(Br)c2)O1 ZINC000014688743 563014846 /nfs/dbraw/zinc/01/48/46/563014846.db2.gz PRKUARCLWYBVAL-CHHVJCJISA-N -1 0 438.071 4.604 1 0 IJAFRM COc1c([C@@H](CC(C)C)OC(C)=O)ccc(Oc2c(O)cc(C)cc2C=O)c1C(=O)[O-] ZINC000014721425 563014917 /nfs/dbraw/zinc/01/49/17/563014917.db2.gz IGGGJHYOBPGVLF-LJQANCHMSA-N -1 0 430.453 4.663 1 0 IJAFRM CC[C@H](NC(=O)c1ccccc1[N-]S(=O)(=O)c1cccc2cnccc21)c1ccccc1 ZINC000026672089 563035355 /nfs/dbraw/zinc/03/53/55/563035355.db2.gz RAPXTZMERLOQAH-QFIPXVFZSA-N -1 0 445.544 4.917 1 0 IJAFRM O=C([O-])c1ccc(OCC(=O)COc2ccc(OCCCCCc3ccco3)cc2)cc1 ZINC000027194099 563040520 /nfs/dbraw/zinc/04/05/20/563040520.db2.gz HCTBJORHBTUFFJ-UHFFFAOYSA-N -1 0 438.476 4.797 1 0 IJAFRM COc1ccc([C@@H](c2c([O-])c3ccccc3oc2=O)c2ccc(C(C)C)cc(=O)c2O)cc1 ZINC000028218181 563051591 /nfs/dbraw/zinc/05/15/91/563051591.db2.gz JPMNEDLMHZNYFM-HSZRJFAPSA-N -1 0 444.483 4.877 1 0 IJAFRM COc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)[O-] ZINC000028383326 563054164 /nfs/dbraw/zinc/05/41/64/563054164.db2.gz OJEHHOORWJQTJV-QFIPXVFZSA-N -1 0 438.568 4.830 1 0 IJAFRM C=C1N=C(C)C(C(=O)[O-])[C@@H](c2cccc(C(=O)OC)c2)C1C(=O)OC/C=C/c1ccccc1 ZINC000028568237 563058412 /nfs/dbraw/zinc/05/84/12/563058412.db2.gz KFRMNXBDRQMDJK-SIJLLBEZSA-N -1 0 447.487 4.890 1 0 IJAFRM CCC[C@H](Cc1ccc(OC)c(CNC(=O)c2ccc(C(F)(F)F)cc2F)c1)C(=O)[O-] ZINC000028652321 563061231 /nfs/dbraw/zinc/06/12/31/563061231.db2.gz HCTIJISCCZEGNJ-CQSZACIVSA-N -1 0 441.421 4.827 1 0 IJAFRM CN(Cc1cccc(OCC(=O)[O-])c1)c1cnc(-c2ccccc2)c(-c2ccccc2)n1 ZINC000028871564 563067514 /nfs/dbraw/zinc/06/75/14/563067514.db2.gz FOBVTPVTDUHSLZ-UHFFFAOYSA-N -1 0 425.488 4.910 1 0 IJAFRM C[C@H](c1c2c(cc(F)cc2S(C)(=O)=O)n2c1[C@@H](CC(=O)[O-])CC2)c1ccc(Cl)cc1 ZINC000029052947 563073179 /nfs/dbraw/zinc/07/31/79/563073179.db2.gz UVIUTKCWXFOQKN-GXTWGEPZSA-N -1 0 449.931 4.951 1 0 IJAFRM Cc1oc(-c2ccc3ccccc3c2)nc1CCOc1ccc(C[C@@H]2OC(=O)[N-]C2=O)cc1 ZINC000029330862 563078069 /nfs/dbraw/zinc/07/80/69/563078069.db2.gz ORAKYKWVSZVLTJ-QHCPKHFHSA-N -1 0 442.471 4.602 1 0 IJAFRM C[C@H](C(=O)NCCCCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000035050527 563089095 /nfs/dbraw/zinc/08/90/95/563089095.db2.gz LMNDRIASVDGCEI-GSXUXVAXSA-N -1 0 445.644 4.934 1 0 IJAFRM CS(=O)(=O)c1cccc2c3c(n(Cc4ccc(Cl)cc4)c21)[C@@H](CC(=O)[O-])CCC3 ZINC000036190335 563091921 /nfs/dbraw/zinc/09/19/21/563091921.db2.gz LOFDECJHZOIDID-OAHLLOKOSA-N -1 0 431.941 4.641 1 0 IJAFRM CS(=O)(=O)c1cc(F)cc2c3c(n(Cc4ccc(Cl)cc4)c21)[C@@H](CC(=O)[O-])CCC3 ZINC000038389732 563097612 /nfs/dbraw/zinc/09/76/12/563097612.db2.gz USPFQIRXYBZUPX-CQSZACIVSA-N -1 0 449.931 4.780 1 0 IJAFRM O=C(c1c([O-])n(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)c1=O)c1ccc(O)cc1 ZINC000040822858 563106995 /nfs/dbraw/zinc/10/69/95/563106995.db2.gz FMGQPLOCNHWRKJ-UHFFFAOYSA-N -1 0 441.270 4.577 1 0 IJAFRM C[C@H](C(=O)[O-])C12CCC(c3ccc(C4=Nc5c(N)ncnc5OC4(C)C)cc3)(CC1)CC2 ZINC000040914106 563111203 /nfs/dbraw/zinc/11/12/03/563111203.db2.gz SDCTVTHMLSAULR-VDLWZEDESA-N -1 0 434.540 4.663 1 0 IJAFRM O=S(=O)([N-]c1sccc1-c1nc2ccccc2s1)c1ccc2c(c1)OCCO2 ZINC000043079553 563118486 /nfs/dbraw/zinc/11/84/86/563118486.db2.gz BUSOGXNYRDOKLZ-UHFFFAOYSA-N -1 0 430.532 4.597 1 0 IJAFRM COc1ccc(/C=C/C(=O)[O-])c(OCC[C@@]2(C)CCc3c(C)c(O)c(C)c(C)c3O2)c1 ZINC000045339858 563131941 /nfs/dbraw/zinc/13/19/41/563131941.db2.gz YQMZJMKFBPBGJZ-CFSVISAESA-N -1 0 426.509 4.977 1 0 IJAFRM Nc1cc(-c2nc(C(c3ccc(F)cc3)c3ccc(F)cc3)sc2CC(=O)[O-])ccn1 ZINC000045352041 563132322 /nfs/dbraw/zinc/13/23/22/563132322.db2.gz MTSATGKMSJVWEA-UHFFFAOYSA-N -1 0 437.471 4.873 1 0 IJAFRM Cc1cccc(-c2cc(C(=O)[O-])n(C[C@@H](O)COc3cccc4[nH]c5ccccc5c43)n2)c1 ZINC000064448874 563153523 /nfs/dbraw/zinc/15/35/23/563153523.db2.gz INQJUJQCHZFLGU-GOSISDBHSA-N -1 0 441.487 4.631 1 0 IJAFRM COc1nc(NCC(F)(F)c2ccccc2)cc(-c2cccc(C(C)(C)C(=O)[O-])c2)n1 ZINC000066252205 563160122 /nfs/dbraw/zinc/16/01/22/563160122.db2.gz MUJSAJMEUKIZNS-UHFFFAOYSA-N -1 0 427.451 4.718 1 0 IJAFRM CC(=O)c1ccc(-c2cc(NS(=O)(=O)c3ccc(C)cc3C)c(C(=O)[O-])s2)cc1 ZINC000003654627 562937433 /nfs/dbraw/zinc/93/74/33/562937433.db2.gz OGAHZDMHUZJUCM-UHFFFAOYSA-N -1 0 429.519 4.734 1 0 IJAFRM CS(=O)(=O)c1ccc2c(c1)c1c(n2Cc2ccc(Cl)cc2)[C@H](CC(=O)[O-])CCC1 ZINC000003795633 562938127 /nfs/dbraw/zinc/93/81/27/562938127.db2.gz OKONXEMKRUEWBR-HNNXBMFYSA-N -1 0 431.941 4.641 1 0 IJAFRM O=C([O-])Cc1ccccc1OCC[C@@H]1Oc2ccccc2N(CCC2CCCCC2)C1=O ZINC000012358378 562981661 /nfs/dbraw/zinc/98/16/61/562981661.db2.gz NMPMERXETFOOET-DEOSSOPVSA-N -1 0 437.536 4.847 1 0 IJAFRM O=C([O-])Cn1c(=O)n(Cc2ccc(Cl)c(Cl)c2)c(=S)c2cc(Cl)ccc21 ZINC000013649902 562998989 /nfs/dbraw/zinc/99/89/89/562998989.db2.gz XRSWAZYGIKCOAG-UHFFFAOYSA-N -1 0 429.712 4.626 1 0 IJAFRM O=C([O-])[C@@H]1C2c3ccccc3C(c3ccccc32)[C@@H]1C(=O)NCC12CC3CC(CC(C3)C1)C2 ZINC000013738983 563002959 /nfs/dbraw/zinc/00/29/59/563002959.db2.gz LJICKOHUCGTRKC-MCMYSHFBSA-N -1 0 441.571 4.927 1 0 IJAFRM CN(CCc1ccccc1)C(=O)Cn1cc(C(=O)[O-])c2cc(OCc3ccccc3)ccc21 ZINC000013758669 563004748 /nfs/dbraw/zinc/00/47/48/563004748.db2.gz HZGYPACUQOAVMX-UHFFFAOYSA-N -1 0 442.515 4.620 1 0 IJAFRM CCCCn1nc(C(C)C)c(C(=O)[O-])c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013760993 563005012 /nfs/dbraw/zinc/00/50/12/563005012.db2.gz KGDCUODBLBTVJQ-UHFFFAOYSA-N -1 0 444.539 4.943 1 0 IJAFRM Cc1ccccc1[C@H](CCC(=O)[O-])Oc1cc(OCc2ccsc2)ccc1C(N)=O ZINC000013780332 563006423 /nfs/dbraw/zinc/00/64/23/563006423.db2.gz UZQZDWHEAMUWIV-FQEVSTJZSA-N -1 0 425.506 4.719 1 0 IJAFRM CCCCOc1cccc([C@H](O)/C=C/c2cccc(C[C@@H](O)c3cccc(C(=O)[O-])c3)n2)c1 ZINC000013833511 563011760 /nfs/dbraw/zinc/01/17/60/563011760.db2.gz VNVMCRUILIWSLZ-DASKCANNSA-N -1 0 447.531 4.982 1 0 IJAFRM Cc1oc(-c2ccccc2)nc1COc1ccc(CCCCC[C@@H]2OC(=O)[N-]C2=O)cc1 ZINC000013905529 563013965 /nfs/dbraw/zinc/01/39/65/563013965.db2.gz LDNQTQSVQJIVPS-QFIPXVFZSA-N -1 0 434.492 4.967 1 0 IJAFRM CCC[C@]1(CC)C(=O)N(C(=O)N[C@H](CC)c2ccccc2)[C@H]1Oc1ccc(C(=O)[O-])cc1 ZINC000026487479 563032452 /nfs/dbraw/zinc/03/24/52/563032452.db2.gz CPIKCXGJKJWLOT-JHMXWDHMSA-N -1 0 438.524 4.989 1 0 IJAFRM CCC[C@@H](C[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)[O-])c1ccccc1 ZINC000026984473 563038645 /nfs/dbraw/zinc/03/86/45/563038645.db2.gz IXSFPMUUKFLAKU-WEOWBIBPSA-N -1 0 428.569 4.645 1 0 IJAFRM CC[C@@H](Cc1ccc(OC)c(C(=O)N(C)CCc2ccc(C(F)(F)F)cc2)c1)C(=O)[O-] ZINC000027180176 563040080 /nfs/dbraw/zinc/04/00/80/563040080.db2.gz GRGHAQBBBMCNTF-KRWDZBQOSA-N -1 0 437.458 4.682 1 0 IJAFRM CCCc1c(O)c(C(C)=O)ccc1OCc1cc(Br)c(C(=O)[O-])cc1OC ZINC000027899638 563048276 /nfs/dbraw/zinc/04/82/76/563048276.db2.gz YDNNNNAETURJFL-UHFFFAOYSA-N -1 0 437.286 4.596 1 0 IJAFRM COc1ccc(NC(=O)/C=C/c2ccc(-c3nc4cc(CC(=O)[O-])ccc4o3)cc2)cc1F ZINC000028524471 563056422 /nfs/dbraw/zinc/05/64/22/563056422.db2.gz LBSLKIUXRJBSHP-VZUCSPMQSA-N -1 0 446.434 4.922 1 0 IJAFRM CCOC(=O)[C@@H](C(=O)[O-])[C@H]1CCc2cc(OCCc3nc(-c4ccccc4)oc3C)ccc21 ZINC000028565953 563058163 /nfs/dbraw/zinc/05/81/63/563058163.db2.gz WJKHDMILMYVVAG-JTHBVZDNSA-N -1 0 449.503 4.565 1 0 IJAFRM O=C([O-])C[C@]1(c2ccccc2)C[C@H]1c1ccc(OCCc2ccc3c(n2)NCCC3)cc1 ZINC000028648284 563061000 /nfs/dbraw/zinc/06/10/00/563061000.db2.gz NBJXZASLJVKFNT-IGKIAQTJSA-N -1 0 428.532 4.961 1 0 IJAFRM Cc1cc([O-])c(C2=NCCS[C@@H](c3ccc(OC(=O)c4ccccc4)cc3)C2)c(=O)o1 ZINC000028899013 563068955 /nfs/dbraw/zinc/06/89/55/563068955.db2.gz DPPNNPGCJWNTPL-OAQYLSRUSA-N -1 0 435.501 4.540 1 0 IJAFRM Cc1oc(-c2ccccc2)nc1CCOc1ccc(CCCC[C@@H]2OC(=O)[N-]C2=O)cc1 ZINC000029325164 563078029 /nfs/dbraw/zinc/07/80/29/563078029.db2.gz PPBMAXMVZPJXCV-QFIPXVFZSA-N -1 0 434.492 4.619 1 0 IJAFRM COc1cc(C(=O)[O-])ccc1Cn1ccc2ccc(NC(=O)CCc3ccccc3)cc21 ZINC000029479603 563081078 /nfs/dbraw/zinc/08/10/78/563081078.db2.gz SGPMKEVHJYJAIK-UHFFFAOYSA-N -1 0 428.488 4.968 1 0 IJAFRM CCCCN(C(=O)c1ccccc1)c1ncc(C([O-])(C(F)(F)F)C(F)(F)F)s1 ZINC000036184799 563091780 /nfs/dbraw/zinc/09/17/80/563091780.db2.gz MZRGNEXRELINSV-UHFFFAOYSA-N -1 0 426.382 4.902 1 0 IJAFRM COc1ccccc1OC(C)(C)[C@@H]1OC[C@@H](C/C=C\CCC(=O)[O-])[C@H](c2cccnc2)O1 ZINC000036242325 563092324 /nfs/dbraw/zinc/09/23/24/563092324.db2.gz BKUIFBFTMKKWAP-FYFQDWPSSA-N -1 0 441.524 4.789 1 0 IJAFRM O=C(N/C=C/c1ccc(F)cc1)[C@H](c1csc2ccc(Cl)cc21)[P@](=O)([O-])O ZINC000040585132 563105459 /nfs/dbraw/zinc/10/54/59/563105459.db2.gz WYJAXLRHJUBHGU-OZSKJFCKSA-N -1 0 425.805 4.700 1 0 IJAFRM Cn1cc([C@H](C(=O)N/C=C/c2ccc(F)c(F)c2)[P@](C)(=O)[O-])c2cc(Cl)ccc21 ZINC000040753256 563106244 /nfs/dbraw/zinc/10/62/44/563106244.db2.gz YSTBMZYRZAUFPV-IHHMQQGQSA-N -1 0 438.798 4.838 1 0 IJAFRM COc1c(C)cc(C(=O)Nc2cc(Br)c([O-])c(Br)c2)cc1C ZINC000040972904 563114940 /nfs/dbraw/zinc/11/49/40/563114940.db2.gz CPMQCKNSDNXZKA-UHFFFAOYSA-N -1 0 429.108 4.795 1 0 IJAFRM COc1ccc(/C=C/C(=O)[O-])c(OCC[C@]2(C)CCc3c(C)c(O)c(C)c(C)c3O2)c1 ZINC000045339856 563131935 /nfs/dbraw/zinc/13/19/35/563131935.db2.gz YQMZJMKFBPBGJZ-PMDNVAFQSA-N -1 0 426.509 4.977 1 0 IJAFRM Cc1cccc2c1C1(C[C@@H]2CC(=O)[O-])CCN(C(=O)NC2C3CC4CC(C3)CC2C4)CC1 ZINC000045387664 563133922 /nfs/dbraw/zinc/13/39/22/563133922.db2.gz LYHDMCHAMJFTNL-LMSJDQFCSA-N -1 0 436.596 4.825 1 0 IJAFRM Cc1nc(C)c(S(=O)(=O)[N-]c2ccc3[nH]nc(-c4cc5ccc(C)cc5[nH]4)c3c2)s1 ZINC000066076329 563157542 /nfs/dbraw/zinc/15/75/42/563157542.db2.gz UKDSTGXCKQSPPU-UHFFFAOYSA-N -1 0 437.550 4.894 1 0 IJAFRM CC(C)C[C@](C)(NC(=O)c1ccc2ccccc2c1OCCOc1ccccc1)C(=O)[O-] ZINC000096170065 563195537 /nfs/dbraw/zinc/19/55/37/563195537.db2.gz ANNXRMWDEFSBDZ-SANMLTNESA-N -1 0 435.520 4.917 1 0 IJAFRM