smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1nc2sc(-c3ccccc3)cc2c(NCc2ccc(C(=O)[O-])cc2)n1 ZINC000020315022 204711468 /nfs/dbraw/zinc/71/14/68/204711468.db2.gz REGIMJJQOICFLE-UHFFFAOYSA-N -1 0 375.453 4.977 10 0 GJAERM COc1ccccc1CNc1nc(-c2ccc(Cl)cc2)c(CC(=O)[O-])s1 ZINC000033639222 204965870 /nfs/dbraw/zinc/96/58/70/204965870.db2.gz MSCUALQUKYBRAV-UHFFFAOYSA-N -1 0 388.876 4.711 10 0 GJAERM CC(=O)Nc1ccc2c(c1)c(Sc1ccc(Cl)cc1)c(C)n2CC(=O)[O-] ZINC000073195785 205355083 /nfs/dbraw/zinc/35/50/83/205355083.db2.gz GIKLOMGMVNCZNU-UHFFFAOYSA-N -1 0 388.876 4.797 10 0 GJAERM O=C([O-])[C@@H](CNC(=O)OCC1c2ccccc2-c2ccccc21)CC1CCCC1 ZINC000095750702 211282895 /nfs/dbraw/zinc/28/28/95/211282895.db2.gz WXNYJDNUTCXJOH-QGZVFWFLSA-N -1 0 393.483 4.806 10 0 GJAERM O=C([O-])c1ccc(Nc2cc(-c3ccncc3)nc(-c3ccccc3F)n2)cc1 ZINC000073683174 526379588 /nfs/dbraw/zinc/37/95/88/526379588.db2.gz AXYWGFJOESUJLY-UHFFFAOYSA-N -1 0 386.386 4.787 10 0 GJAERM O=C([O-])c1ccc(Nc2cc(-c3ccncc3)nc(-c3ccc(F)cc3)n2)cc1 ZINC000073683378 526379602 /nfs/dbraw/zinc/37/96/02/526379602.db2.gz KKJZFCUZTULWJK-UHFFFAOYSA-N -1 0 386.386 4.787 10 0 GJAERM O=C([O-])c1ccc(Nc2cc(-c3cccnc3)nc(-c3ccccc3F)n2)cc1 ZINC000073683178 526379616 /nfs/dbraw/zinc/37/96/16/526379616.db2.gz ZINCDAZSVVNMGI-UHFFFAOYSA-N -1 0 386.386 4.787 10 0 GJAERM O=C([O-])c1ccc(CSc2nc3ccncc3n2Cc2ccc(F)cc2)cc1 ZINC000006750952 570492012 /nfs/dbraw/zinc/49/20/12/570492012.db2.gz JMIAPDVFQYCGIB-UHFFFAOYSA-N -1 0 393.443 4.609 10 0 GJAERM C[C@@](NC(=O)OCC1c2ccccc2-c2ccccc21)(C(=O)[O-])C1CCCCC1 ZINC000004291211 209231794 /nfs/dbraw/zinc/23/17/94/209231794.db2.gz SBOTWJVRDSBCQO-DEOSSOPVSA-N -1 0 393.483 4.949 10 0 GJAERM CCCN(C(=O)Cc1c2ccccc2n(CC)c1C(=O)[O-])c1ccccc1C ZINC000006720682 204194214 /nfs/dbraw/zinc/19/42/14/204194214.db2.gz GNOBBZLYRSMFHZ-UHFFFAOYSA-N -1 0 378.472 4.654 10 0 GJAERM S=c1[n-]nc([C@@H]2Oc3ccccc3O[C@@H]2c2ccccc2)n1-c1ccccc1 ZINC000008436315 204277182 /nfs/dbraw/zinc/27/71/82/204277182.db2.gz BQRAQEBAGPVVHA-WOJBJXKFSA-N -1 0 387.464 4.810 10 0 GJAERM COc1ccc(-c2nc(Nc3cccc(C(=O)[O-])c3)cc(-c3cccnc3)n2)cc1 ZINC000073683627 523220960 /nfs/dbraw/zinc/22/09/60/523220960.db2.gz BBXJFTDYVSUEAS-UHFFFAOYSA-N -1 0 398.422 4.656 10 0 GJAERM Cc1cccc(-c2cc(OCC(=O)[O-])nc(Nc3cc(Cl)ccc3C)n2)c1 ZINC000073704400 524109046 /nfs/dbraw/zinc/10/90/46/524109046.db2.gz LAQDLITYIINCRN-UHFFFAOYSA-N -1 0 383.835 4.621 10 0 GJAERM O=C([O-])c1ccc(F)c(CNC(=O)OCC2c3ccccc3-c3ccccc32)c1 ZINC000722975544 570704318 /nfs/dbraw/zinc/70/43/18/570704318.db2.gz LGRLQOGOBTZNJY-UHFFFAOYSA-N -1 0 391.398 4.563 10 0 GJAERM CCCSC[C@@H](CC(=O)[O-])NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000675078275 570910560 /nfs/dbraw/zinc/91/05/60/570910560.db2.gz DBMDZZUAASLOQC-OAHLLOKOSA-N -1 0 399.512 4.512 10 0 GJAERM C[C@@H]1CCC[C@@H]([C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])C1 ZINC000227153239 570936632 /nfs/dbraw/zinc/93/66/32/570936632.db2.gz PXRNWOCIWBNZRZ-XCGNWRKASA-N -1 0 393.483 4.805 10 0 GJAERM C[C@@H]1CCC[C@H]([C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])C1 ZINC000227153248 570936639 /nfs/dbraw/zinc/93/66/39/570936639.db2.gz PXRNWOCIWBNZRZ-ZMPRRUGASA-N -1 0 393.483 4.805 10 0 GJAERM CCC[C@@H]1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)[C@@H]1C(=O)[O-] ZINC000725240395 570973499 /nfs/dbraw/zinc/97/34/99/570973499.db2.gz BMOFVQOXKCSBHF-VFNWGFHPSA-N -1 0 379.456 4.511 10 0 GJAERM C[C@@H]1[C@H](CC(=O)[O-])CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000725240504 570973807 /nfs/dbraw/zinc/97/38/07/570973807.db2.gz KFEGUJMNPXHAHH-CVEARBPZSA-N -1 0 379.456 4.511 10 0 GJAERM O=C([O-])C[C@H]1c2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000725240683 570994540 /nfs/dbraw/zinc/99/45/40/570994540.db2.gz VSAWVLYUBZONDD-QHCPKHFHSA-N -1 0 399.446 4.967 10 0 GJAERM O=C([O-])c1ccc2c(c1)N(Cc1cccc(F)c1)C(=O)c1ccccc1S2 ZINC000049453037 205126273 /nfs/dbraw/zinc/12/62/73/205126273.db2.gz SSJUUJFEOUJETG-UHFFFAOYSA-N -1 0 379.412 4.836 10 0 GJAERM Cc1cc2cc[nH]c2c(O[C@H](C(=O)[O-])C(C)(c2ccccc2)c2ccccc2)n1 ZINC000089219568 211180672 /nfs/dbraw/zinc/18/06/72/211180672.db2.gz DFGGWIVCGCKGCT-OAQYLSRUSA-N -1 0 386.451 4.710 10 0 GJAERM Cc1ccc(OCC(=O)Nc2scc(-c3ccc(C)cc3)c2C(=O)[O-])cc1 ZINC000020334168 210329871 /nfs/dbraw/zinc/32/98/71/210329871.db2.gz ILDUNQJDMVQGAL-UHFFFAOYSA-N -1 0 381.453 4.748 10 0 GJAERM CCc1ccc(-c2csc(NC(=O)c3ccccc3OC)c2C(=O)[O-])cc1 ZINC000020334253 210328302 /nfs/dbraw/zinc/32/83/02/210328302.db2.gz FGMROIBZTZAXDM-UHFFFAOYSA-N -1 0 381.453 4.937 10 0 GJAERM O=C([O-])c1c(-c2ccccc2)csc1NC(=O)c1ccc(F)c(F)c1F ZINC000020334086 210328350 /nfs/dbraw/zinc/32/83/50/210328350.db2.gz TUOJDMBVFMNVPD-UHFFFAOYSA-N -1 0 377.343 4.783 10 0 GJAERM CCc1ccc(-c2csc3nc(C)nc(N4CCC[C@@H](C(=O)[O-])C4)c23)cc1 ZINC000020318942 210325508 /nfs/dbraw/zinc/32/55/08/210325508.db2.gz DDIOKRCJBSQADS-MRXNPFEDSA-N -1 0 381.501 4.530 10 0 GJAERM CC(C)c1cc(N2CCC[C@H](C(=O)[O-])C2)nc(-c2ccc(C(F)(F)F)cc2)n1 ZINC000073680679 519833173 /nfs/dbraw/zinc/83/31/73/519833173.db2.gz YLTXIZGHXLUWHZ-AWEZNQCLSA-N -1 0 393.409 4.587 10 0 GJAERM Cc1ccc(-c2cc(OCC(=O)[O-])nc(NCc3ccc(C(C)C)cc3)n2)cc1 ZINC000073705479 525737290 /nfs/dbraw/zinc/73/72/90/525737290.db2.gz MUNQKLPTQPKVIM-UHFFFAOYSA-N -1 0 391.471 4.651 10 0 GJAERM CC(C)CC(=O)Nc1ccc(N2CCC(Cc3ccccc3)CC2)cc1C(=O)[O-] ZINC000064588928 535380599 /nfs/dbraw/zinc/38/05/99/535380599.db2.gz PDWITGWWOJJPQK-UHFFFAOYSA-N -1 0 394.515 4.829 10 0 GJAERM O=C([O-])C1[C@@H](c2ccccc2)C(C(=O)OC2CCCCC2)[C@H]1c1ccccc1 ZINC000020509894 570264983 /nfs/dbraw/zinc/26/49/83/570264983.db2.gz KVRPLCLCJWQZCI-FDRBHKFBSA-N -1 0 378.468 4.761 10 0 GJAERM C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000033820770 570422446 /nfs/dbraw/zinc/42/24/46/570422446.db2.gz DXOCDBGWDZAYRQ-QCXZXCEPSA-N -1 0 390.564 4.686 10 0 in-vitro GJAERM C[C@@H]1[C@@H](CC(=O)[O-])CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000725240506 570974062 /nfs/dbraw/zinc/97/40/62/570974062.db2.gz KFEGUJMNPXHAHH-HZPDHXFCSA-N -1 0 379.456 4.511 10 0 GJAERM C[C@@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)CC[C@@H]1CCC(=O)[O-] ZINC000725240628 570974463 /nfs/dbraw/zinc/97/44/63/570974463.db2.gz RUVCJVGBZJYOKZ-SJORKVTESA-N -1 0 393.483 4.758 10 0 GJAERM Nc1c(Nc2ccc(C(=O)[O-])cc2)ncnc1Nc1cc(Cl)ccc1Cl ZINC000040778452 205071321 /nfs/dbraw/zinc/07/13/21/205071321.db2.gz TUNUVBYYUGQZOT-UHFFFAOYSA-N -1 0 390.230 4.551 10 0 GJAERM CCCCC(=O)Nc1ccc(N2CC[C@H](c3cccc(C)c3)C2)cc1C(=O)[O-] ZINC000064588919 205191973 /nfs/dbraw/zinc/19/19/73/205191973.db2.gz BEJWRVHJBYKMDF-SFHVURJKSA-N -1 0 380.488 4.816 10 0 GJAERM Cc1cccc([C@H]2CCN(c3ccc(NC(=O)CC(C)C)c(C(=O)[O-])c3)C2)c1 ZINC000064588943 206106751 /nfs/dbraw/zinc/10/67/51/206106751.db2.gz OWCDEHFTSBLCDS-SFHVURJKSA-N -1 0 380.488 4.672 10 0 GJAERM O=C([O-])Cc1ccc(Nc2ncnc3scc(-c4ccc(F)cc4)c32)cc1 ZINC000020326221 210328671 /nfs/dbraw/zinc/32/86/71/210328671.db2.gz RRBUZVFWEVXKPA-UHFFFAOYSA-N -1 0 379.416 4.868 10 0 GJAERM CCc1sc2ncnc(N3CCC[C@@H](C(=O)[O-])C3)c2c1-c1ccc(C)cc1 ZINC000020318900 210327262 /nfs/dbraw/zinc/32/72/62/210327262.db2.gz PNXAKDIREKFZPB-OAHLLOKOSA-N -1 0 381.501 4.530 10 0 GJAERM Cc1cccc(-c2cc(OCC(=O)[O-])nc(Nc3ccc(C(C)C)cc3)n2)c1 ZINC000073697838 524108804 /nfs/dbraw/zinc/10/88/04/524108804.db2.gz DSZUKADCAYLUHE-UHFFFAOYSA-N -1 0 377.444 4.782 10 0 GJAERM Cc1ccc(-c2nc(Nc3cccc(C(=O)[O-])c3)cc(-c3cccnc3)n2)cc1 ZINC000073683547 525817801 /nfs/dbraw/zinc/81/78/01/525817801.db2.gz DSDSMTRPIQDWKC-UHFFFAOYSA-N -1 0 382.423 4.956 10 0 GJAERM Cc1ccc(-c2nc(Nc3cccc(C(=O)[O-])c3)cc(-c3ccccn3)n2)cc1 ZINC000073683550 525818677 /nfs/dbraw/zinc/81/86/77/525818677.db2.gz MHINVIBAMXPGPH-UHFFFAOYSA-N -1 0 382.423 4.956 10 0 GJAERM O=C([O-])c1cccc(Nc2cc(-c3ccncc3)nc(-c3ccc(F)cc3)n2)c1 ZINC000073683786 526392887 /nfs/dbraw/zinc/39/28/87/526392887.db2.gz KXOMDRLCPPCXOP-UHFFFAOYSA-N -1 0 386.386 4.787 10 0 GJAERM O=C(C(=C([O-])c1ccc2c(c1)OCO2)C12CC3CC(CC(C3)C1)C2)C(F)(F)F ZINC000103549510 570295886 /nfs/dbraw/zinc/29/58/86/570295886.db2.gz FFLMQMHVDRODBH-DEMYODCQSA-N -1 0 394.389 4.562 10 0 GJAERM CC(C)c1nc(NC(=O)OCC2c3ccccc3-c3ccccc32)oc1C(=O)[O-] ZINC000536952878 570470237 /nfs/dbraw/zinc/47/02/37/570470237.db2.gz FMNYYSPAFYDPIV-UHFFFAOYSA-N -1 0 392.411 4.857 10 0 GJAERM O=C([O-])CC1CCC(CNC(=O)OCC2c3ccccc3-c3ccccc32)CC1 ZINC000725240484 570973903 /nfs/dbraw/zinc/97/39/03/570973903.db2.gz JDGOTVDUZRFGDM-UHFFFAOYSA-N -1 0 393.483 4.806 10 0 GJAERM C[C@@H](CC(=O)[O-])C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1 ZINC000725240451 570974447 /nfs/dbraw/zinc/97/44/47/570974447.db2.gz HMSKZLARAPHULF-INIZCTEOSA-N -1 0 393.483 4.758 10 0 GJAERM C[C@@H]1CC[C@@H](C(=O)[O-])N(C(=O)OCC2c3ccccc3-c3ccccc32)[C@H]1C ZINC000725240702 570994509 /nfs/dbraw/zinc/99/45/09/570994509.db2.gz XFDGPJLTKSAWNZ-WIEQDCTASA-N -1 0 379.456 4.509 10 0 GJAERM CC(C)(C)[C@@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C[C@H]1C(=O)[O-] ZINC000725241797 570998640 /nfs/dbraw/zinc/99/86/40/570998640.db2.gz QEJUWFDHWOFROU-TZIWHRDSSA-N -1 0 393.483 4.614 10 0 GJAERM COc1ccc(Oc2cccc(Oc3ccc4c(c3)OCO4)c2C(=O)[O-])cc1 ZINC000001894018 209228838 /nfs/dbraw/zinc/22/88/38/209228838.db2.gz NOMGSAGTBNODAA-UHFFFAOYSA-N -1 0 380.352 4.707 10 0 GJAERM CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3ccc(F)cc3)c2C(=O)[O-])C1 ZINC000005838531 204152672 /nfs/dbraw/zinc/15/26/72/204152672.db2.gz LNJXCUCAXFUUAG-GFCCVEGCSA-N -1 0 375.465 4.989 10 0 GJAERM O=C([O-])COc1ccc2c(c1)occ(Oc1ccccc1-c1ccccc1)c2=O ZINC000005592282 204141565 /nfs/dbraw/zinc/14/15/65/204141565.db2.gz QTRXTXLZDVEAML-UHFFFAOYSA-N -1 0 388.375 4.716 10 0 GJAERM C[C@@H](Nc1ccc(-c2ccccc2)c(C(=O)OCc2ccccc2)c1)C(=O)[O-] ZINC000095944441 205506553 /nfs/dbraw/zinc/50/65/53/205506553.db2.gz CEOYOBQXKVABCW-MRXNPFEDSA-N -1 0 375.424 4.596 10 0 GJAERM CC(C)(C)OC(=O)Nc1sc(-c2ccccc2C(F)(F)F)nc1C(=O)[O-] ZINC000091690913 211202376 /nfs/dbraw/zinc/20/23/76/211202376.db2.gz NIFBDGXPTBIVIS-UHFFFAOYSA-N -1 0 388.367 4.874 10 0 GJAERM CC(C)c1cc(N2CCC(C(=O)[O-])CC2)nc(-c2ccc(C(F)(F)F)cc2)n1 ZINC000073681905 519833126 /nfs/dbraw/zinc/83/31/26/519833126.db2.gz YUCSCXPSFBZYNI-UHFFFAOYSA-N -1 0 393.409 4.587 10 0 GJAERM Cc1ccc(-c2cc(OCC(=O)[O-])nc(Nc3ccc(C(C)C)cc3)n2)cc1 ZINC000073697841 525737115 /nfs/dbraw/zinc/73/71/15/525737115.db2.gz SXYRWDQOFUTLCH-UHFFFAOYSA-N -1 0 377.444 4.782 10 0 GJAERM C[C@@H](C[C@@H]1CCCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1)C(=O)[O-] ZINC000725240472 570974074 /nfs/dbraw/zinc/97/40/74/570974074.db2.gz IPCJPASIBQBLCI-IRXDYDNUSA-N -1 0 393.483 4.758 10 0 GJAERM C[C@@H](C(=O)[O-])N(C(=O)OCC1c2ccccc2-c2ccccc21)c1ccco1 ZINC000087492698 570986378 /nfs/dbraw/zinc/98/63/78/570986378.db2.gz SQABQJLRVRSSQA-AWEZNQCLSA-N -1 0 377.396 4.508 10 0 GJAERM CCC(=C(c1ccc(O)cc1)c1ccc(O)cc1)c1ccc(OCC(=O)[O-])cc1 ZINC000013760496 210089867 /nfs/dbraw/zinc/08/98/67/210089867.db2.gz VGBGCLVQISVXAH-UHFFFAOYSA-N -1 0 390.435 4.930 10 0 GJAERM Cc1cc2c(cc1S(=O)(=O)c1ccc(C(=O)[O-])cc1)C(C)(C)CCC2(C)C ZINC000013758062 210087408 /nfs/dbraw/zinc/08/74/08/210087408.db2.gz KQMSXVAVLCYBDG-UHFFFAOYSA-N -1 0 386.513 4.875 10 0 GJAERM O=C([O-])c1ccc(Cl)cc1NC(=S)Nc1cccc(Br)c1 ZINC000013586815 210071412 /nfs/dbraw/zinc/07/14/12/210071412.db2.gz AUNPDAIGQUTEOI-UHFFFAOYSA-N -1 0 385.670 4.610 10 0 GJAERM O=C([O-])COc1cccc(CCn2cc(-c3ccccc3)c(-c3ccccc3)n2)c1 ZINC000000585606 209226855 /nfs/dbraw/zinc/22/68/55/209226855.db2.gz BTFRTIRRPBIYAG-UHFFFAOYSA-N -1 0 398.462 4.923 10 0 GJAERM Cc1cc(C)cc(C(=O)N2C[C@H](C(=O)[O-])[C@@H](c3ccccc3)[C@H]2c2ccccc2)c1 ZINC000255970895 209222349 /nfs/dbraw/zinc/22/23/49/209222349.db2.gz FBAAYWQKCCKEHN-RBZQAINGSA-N -1 0 399.490 4.985 10 0 GJAERM O=C([O-])c1nnn(-c2ccc(Cl)cc2Cl)c1CSc1ccccc1 ZINC000011760121 204352429 /nfs/dbraw/zinc/35/24/29/204352429.db2.gz XKEULVFNPHJSJM-UHFFFAOYSA-N -1 0 380.256 4.565 10 0 GJAERM Cc1cc(Oc2ncnc(Nc3ccc(C(=O)[O-])cc3)c2N)cc(C)c1Cl ZINC000040798028 205073036 /nfs/dbraw/zinc/07/30/36/205073036.db2.gz APXWRCJJBUYPMB-UHFFFAOYSA-N -1 0 384.823 4.563 10 0 GJAERM Cc1cc2cc[nH]c2c(O[C@@H](C(=O)[O-])C(C)(c2ccccc2)c2ccccc2)n1 ZINC000089219564 211180242 /nfs/dbraw/zinc/18/02/42/211180242.db2.gz DFGGWIVCGCKGCT-NRFANRHFSA-N -1 0 386.451 4.710 10 0 GJAERM CCC(=O)Nc1cnc(N(CC)CCC23CC4CC(CC(C4)C2)C3)c(C(=O)[O-])c1 ZINC000065331086 210988557 /nfs/dbraw/zinc/98/85/57/210988557.db2.gz DDFMFPYTUZAESD-UHFFFAOYSA-N -1 0 399.535 4.561 10 0 GJAERM CCc1ccc(-c2csc(NC(=O)Cc3ccc(F)cc3)c2C(=O)[O-])cc1 ZINC000020334269 210328755 /nfs/dbraw/zinc/32/87/55/210328755.db2.gz UGOPLMQWTUEBCE-UHFFFAOYSA-N -1 0 383.444 4.996 10 0 GJAERM CC(=O)Nc1c(C(=O)[O-])sc2nc(-c3ccccc3)cc(C(F)(F)F)c21 ZINC000057348052 519701808 /nfs/dbraw/zinc/70/18/08/519701808.db2.gz MIQDMOFNMFHDFS-UHFFFAOYSA-N -1 0 380.347 4.639 10 0 GJAERM CC(C)c1cc(N2CCCC[C@@H]2C(=O)[O-])nc(-c2ccc(C(F)(F)F)cc2)n1 ZINC000073679666 519833099 /nfs/dbraw/zinc/83/30/99/519833099.db2.gz OWUSKLWQLJWLTR-MRXNPFEDSA-N -1 0 393.409 4.729 10 0 GJAERM Cc1cccc(-c2cc(OCC(=O)[O-])nc(Nc3cccc(Cl)c3C)n2)c1 ZINC000073704218 524107382 /nfs/dbraw/zinc/10/73/82/524107382.db2.gz OVTOSIBMMBOENT-UHFFFAOYSA-N -1 0 383.835 4.621 10 0 GJAERM Cc1cccc(-c2cc(OCC(=O)[O-])nc(Nc3ccc(C)c(Cl)c3)n2)c1 ZINC000073704314 524108311 /nfs/dbraw/zinc/10/83/11/524108311.db2.gz AGIWQLTWAQFNGH-UHFFFAOYSA-N -1 0 383.835 4.621 10 0 GJAERM Cc1cccc(-c2cc(OCC(=O)[O-])nc(Nc3cccc4ccccc43)n2)c1 ZINC000073698183 524109177 /nfs/dbraw/zinc/10/91/77/524109177.db2.gz MSFHNQICUVSCHD-UHFFFAOYSA-N -1 0 385.423 4.812 10 0 GJAERM O=C([O-])c1ccc(Oc2cc(-c3ccncc3)nc(-c3ccc(F)cc3)n2)cc1 ZINC000073682823 526382170 /nfs/dbraw/zinc/38/21/70/526382170.db2.gz CDNMVLHJQYKKLC-UHFFFAOYSA-N -1 0 387.370 4.835 10 0 GJAERM O=C([O-])CCOc1cc(-c2ccccc2)nc(-c2ccc(C(F)(F)F)cc2)n1 ZINC000073662600 527592256 /nfs/dbraw/zinc/59/22/56/527592256.db2.gz YAJVZUYUCYVRDT-UHFFFAOYSA-N -1 0 388.345 4.683 10 0 GJAERM CC1CCC(NC(=O)OCC2c3ccccc3-c3ccccc32)(C(=O)[O-])CC1 ZINC000014632729 570256225 /nfs/dbraw/zinc/25/62/25/570256225.db2.gz MIBAAXRKUKQASJ-UHFFFAOYSA-N -1 0 379.456 4.559 10 0 GJAERM C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C ZINC000033820925 570529009 /nfs/dbraw/zinc/52/90/09/570529009.db2.gz CVNYHSDFZXHMMJ-ADAHTZDYSA-N -1 0 390.564 4.686 10 0 GJAERM CCc1[nH]sc(=NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)[O-] ZINC000675076201 570910181 /nfs/dbraw/zinc/91/01/81/570910181.db2.gz KHAYSULPDNOJIM-UHFFFAOYSA-N -1 0 394.452 4.765 10 0 GJAERM CCCSC[C@H](CC(=O)[O-])NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000675078273 570910635 /nfs/dbraw/zinc/91/06/35/570910635.db2.gz DBMDZZUAASLOQC-HNNXBMFYSA-N -1 0 399.512 4.512 10 0 GJAERM C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(=O)[O-])cc1 ZINC000224114572 570933237 /nfs/dbraw/zinc/93/32/37/570933237.db2.gz SKEUZSHHVSBCBZ-OAHLLOKOSA-N -1 0 387.435 4.985 10 0 GJAERM Cc1cccc2c1C[C@@H](C(=O)[O-])N2C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000725240401 570973926 /nfs/dbraw/zinc/97/39/26/570973926.db2.gz BSHSPOOUYWFITP-QHCPKHFHSA-N -1 0 399.446 4.760 10 0 GJAERM CCC(CC)COc1c(Br)cc(CC(=O)[O-])cc1Br ZINC000013643204 210074607 /nfs/dbraw/zinc/07/46/07/210074607.db2.gz WDJZIEHFYCTEMU-UHFFFAOYSA-N -1 0 394.103 4.654 10 0 GJAERM Cc1cccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])c1 ZINC000002511451 209367476 /nfs/dbraw/zinc/36/74/76/209367476.db2.gz KOLKKDFRPXLKCC-QFIPXVFZSA-N -1 0 387.435 4.659 10 0 GJAERM Cc1cc(C)cc(C(=O)Nc2cc(Br)c([O-])c(Br)c2)c1 ZINC000040380526 205062763 /nfs/dbraw/zinc/06/27/63/205062763.db2.gz FUVWEOLPUWGDTE-UHFFFAOYSA-N -1 0 399.082 4.786 10 0 GJAERM O=C([O-])c1nnc(-c2cccc(C(F)(F)F)c2)nc1Oc1ccc(Cl)cc1 ZINC000071624701 205285186 /nfs/dbraw/zinc/28/51/86/205285186.db2.gz GNYIOAAQAWESGQ-UHFFFAOYSA-N -1 0 395.724 4.701 10 0 GJAERM Nc1c(Nc2ccc(C(=O)[O-])cc2)ncnc1Nc1cccc(Cl)c1Cl ZINC000040778852 210794470 /nfs/dbraw/zinc/79/44/70/210794470.db2.gz USKOYRSZSDALMJ-UHFFFAOYSA-N -1 0 390.230 4.551 10 0 GJAERM Cc1sc(NC(=O)COc2ccccc2)c(C(=O)[O-])c1-c1ccc(C)cc1 ZINC000020334585 210328355 /nfs/dbraw/zinc/32/83/55/210328355.db2.gz RKNDWURWNLAGKC-UHFFFAOYSA-N -1 0 381.453 4.748 10 0 GJAERM CC(C)(C)[C@@H]1CCc2c(sc3ncnc(NCCCCCC(=O)[O-])c32)C1 ZINC000020314430 210326299 /nfs/dbraw/zinc/32/62/99/210326299.db2.gz QAOAUOUWYYWIBW-CYBMUJFWSA-N -1 0 375.538 4.899 10 0 GJAERM O=C([O-])c1ccc(Oc2cc(-c3ccncc3)nc(-c3ccccc3F)n2)cc1 ZINC000073682434 526382308 /nfs/dbraw/zinc/38/23/08/526382308.db2.gz CFNVIRLHFBDATG-UHFFFAOYSA-N -1 0 387.370 4.835 10 0 GJAERM O=C([O-])c1sc2c(c1-c1ccc(Cl)cc1)NC(=O)C[C@H]2c1cccnc1 ZINC000064795853 570546918 /nfs/dbraw/zinc/54/69/18/570546918.db2.gz LTADPZZTUWTZDX-ZDUSSCGKSA-N -1 0 384.844 4.636 10 0 GJAERM CC(C)C[C@@](C)(CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000675074027 570908320 /nfs/dbraw/zinc/90/83/20/570908320.db2.gz WOGKVPVADZKAGU-QHCPKHFHSA-N -1 0 381.472 4.662 10 0 GJAERM C[C@@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)CC[C@H]1CCC(=O)[O-] ZINC000725240626 570974250 /nfs/dbraw/zinc/97/42/50/570974250.db2.gz RUVCJVGBZJYOKZ-IAGOWNOFSA-N -1 0 393.483 4.758 10 0 GJAERM C[C@H](C[C@@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000725240747 570994924 /nfs/dbraw/zinc/99/49/24/570994924.db2.gz ZVBGXVGPNDAHPR-SJORKVTESA-N -1 0 393.483 4.901 10 0 GJAERM CC(C)(Oc1ccc(NC(=O)Nc2cc(Cl)cc(Cl)c2)cc1)C(=O)[O-] ZINC000003646141 204016266 /nfs/dbraw/zinc/01/62/66/204016266.db2.gz OYJPTSMWFKGZJM-UHFFFAOYSA-N -1 0 383.231 4.879 10 0 in-vivo GJAERM O=C([O-])c1c(NC(=O)c2ccc(-n3cccc3)cc2)sc2c1CCCCC2 ZINC000020334983 204712295 /nfs/dbraw/zinc/71/22/95/204712295.db2.gz MHRWEZVGTHENSF-UHFFFAOYSA-N -1 0 380.469 4.758 10 0 GJAERM Cc1sc2nc(C)nc(N3CCC(C(=O)[O-])CC3)c2c1-c1ccc(C)cc1 ZINC000020320904 204709413 /nfs/dbraw/zinc/70/94/13/204709413.db2.gz ADTONJBPKMKCGS-UHFFFAOYSA-N -1 0 381.501 4.585 10 0 GJAERM CC(C)c1ccc(-c2csc3ncnc(N4CCC(C(=O)[O-])CC4)c23)cc1 ZINC000020320826 210327444 /nfs/dbraw/zinc/32/74/44/210327444.db2.gz KQKUQGIYBJATIX-UHFFFAOYSA-N -1 0 381.501 4.783 10 0 GJAERM O=C([O-])[C@@H]1CCCN(c2cc(-c3ccccc3)nc(-c3cccc(Cl)c3)n2)C1 ZINC000073680525 526273404 /nfs/dbraw/zinc/27/34/04/526273404.db2.gz FBNSFFZEIMKHNG-QGZVFWFLSA-N -1 0 393.874 4.765 10 0 GJAERM O=C([O-])c1cccc(Nc2cc(-c3ccncc3)nc(-c3cccc(F)c3)n2)c1 ZINC000073683558 526393060 /nfs/dbraw/zinc/39/30/60/526393060.db2.gz AKXNRLKZLIMJPY-UHFFFAOYSA-N -1 0 386.386 4.787 10 0 GJAERM O=C([O-])[C@@H]1CCCCN1c1cc(-c2ccccc2)nc(-c2ccc(Cl)cc2)n1 ZINC000073679768 527659783 /nfs/dbraw/zinc/65/97/83/527659783.db2.gz XEQCIIWPTBZUJX-IBGZPJMESA-N -1 0 393.874 4.908 10 0 GJAERM CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@H](CO)C(=O)[O-] ZINC000027644855 570700748 /nfs/dbraw/zinc/70/07/48/570700748.db2.gz FQUVPTVNRMUOPO-PHFBTNDKSA-N -1 0 391.552 4.694 10 0 GJAERM C[C@H]1CC[C@](CNC(=O)OCC2c3ccccc3-c3ccccc32)(CC(=O)[O-])C1 ZINC000722972875 570704357 /nfs/dbraw/zinc/70/43/57/570704357.db2.gz AQYHRWHEEBKAOJ-UPCLLVRISA-N -1 0 393.483 4.806 10 0 GJAERM CC(C)(C)[C@@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C[C@@H]1C(=O)[O-] ZINC000725241796 570998695 /nfs/dbraw/zinc/99/86/95/570998695.db2.gz QEJUWFDHWOFROU-PZJWPPBQSA-N -1 0 393.483 4.614 10 0 GJAERM O=C([O-])[C@@H]1[C@@H](c2ccccc2)[C@H](C(=O)OC2CCCCC2)[C@H]1c1ccccc1 ZINC000247388645 570999568 /nfs/dbraw/zinc/99/95/68/570999568.db2.gz KVRPLCLCJWQZCI-COPRSSIGSA-N -1 0 378.468 4.761 10 0 GJAERM O=C([O-])COc1ccc2c(c1)occ(Oc1ccc(-c3ccccc3)cc1)c2=O ZINC000005592280 209604441 /nfs/dbraw/zinc/60/44/41/209604441.db2.gz HVUSVQRKOAVNTA-UHFFFAOYSA-N -1 0 388.375 4.716 10 0 GJAERM CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CNC(=O)/C=C/C(=O)[O-])CCC[C@@]21C ZINC000004377043 204041644 /nfs/dbraw/zinc/04/16/44/204041644.db2.gz FOVDKVLUIXQBIW-QYPWQBSMSA-N -1 0 383.532 4.577 10 0 GJAERM CCc1ccc(-c2csc(NC(=O)c3cccc(OC)c3)c2C(=O)[O-])cc1 ZINC000020334256 210328823 /nfs/dbraw/zinc/32/88/23/210328823.db2.gz QEUZYSUJANKGDI-UHFFFAOYSA-N -1 0 381.453 4.937 10 0 GJAERM CCCC[C@@H](CC)Cn1c(=O)c2cc(Cl)ccc2nc1SCCC(=O)[O-] ZINC000073660225 521037231 /nfs/dbraw/zinc/03/72/31/521037231.db2.gz IQRPOWJUYBHOPF-CYBMUJFWSA-N -1 0 396.940 4.833 10 0 GJAERM COc1ccc(-c2nc(Nc3cccc(C(=O)[O-])c3)cc(-c3ccncc3)n2)cc1 ZINC000073683623 523221546 /nfs/dbraw/zinc/22/15/46/523221546.db2.gz HRVNHQWGWRNBOO-UHFFFAOYSA-N -1 0 398.422 4.656 10 0 GJAERM O=C([O-])c1ccc(Nc2cc(-c3cccnc3)nc(-c3ccc(F)cc3)n2)cc1 ZINC000073683380 526380067 /nfs/dbraw/zinc/38/00/67/526380067.db2.gz HCTHNSMTKAPPEI-UHFFFAOYSA-N -1 0 386.386 4.787 10 0 GJAERM O=C([O-])c1cccc(Nc2cc(-c3cccnc3)nc(-c3ccccc3F)n2)c1 ZINC000073683590 526393219 /nfs/dbraw/zinc/39/32/19/526393219.db2.gz IHIUISMYUOADPI-UHFFFAOYSA-N -1 0 386.386 4.787 10 0 GJAERM CCC1CCC(NC(=O)OCC2c3ccccc3-c3ccccc32)(C(=O)[O-])CC1 ZINC000071084623 570616541 /nfs/dbraw/zinc/61/65/41/570616541.db2.gz ZEHHLAHJUYEBMX-UHFFFAOYSA-N -1 0 393.483 4.949 10 0 GJAERM CC(C)CC[C@H](CC(=O)[O-])NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000675079145 570911567 /nfs/dbraw/zinc/91/15/67/570911567.db2.gz PVLMEYVRKZRPLB-MRXNPFEDSA-N -1 0 381.472 4.805 10 0 GJAERM C[C@@H](C[C@H]1CCCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1)C(=O)[O-] ZINC000725240470 570973992 /nfs/dbraw/zinc/97/39/92/570973992.db2.gz IPCJPASIBQBLCI-DLBZAZTESA-N -1 0 393.483 4.758 10 0 GJAERM CC(C)(C)[C@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C[C@@H]1C(=O)[O-] ZINC000725241795 570998512 /nfs/dbraw/zinc/99/85/12/570998512.db2.gz QEJUWFDHWOFROU-FPOVZHCZSA-N -1 0 393.483 4.614 10 0 GJAERM CN(CC[C@@H](Oc1cccc2ccccc21)c1cccs1)C(=O)CCC(=O)[O-] ZINC000504466091 529929041 /nfs/dbraw/zinc/92/90/41/529929041.db2.gz AJLVEKJDKWHFDD-LJQANCHMSA-N -1 0 397.496 4.735 10 0 GJAERM CCCC[C@H](CC)COC(=O)N(CCS(=O)(=O)[O-])C[C@@H](CC)CCCC ZINC000005822072 204152496 /nfs/dbraw/zinc/15/24/96/204152496.db2.gz SKGWNZVJQSBJEX-ROUUACIJSA-N -1 0 393.590 4.746 10 0 GJAERM Cc1ccc(SCc2c(C(=O)[O-])nnn2-c2cc(Cl)ccc2Cl)cc1 ZINC000011759936 204352891 /nfs/dbraw/zinc/35/28/91/204352891.db2.gz MPQWMYOGIHPEGU-UHFFFAOYSA-N -1 0 394.283 4.873 10 0 GJAERM CCc1ccc(-c2csc(NC(=O)c3ccc(OC)cc3)c2C(=O)[O-])cc1 ZINC000020334258 204712811 /nfs/dbraw/zinc/71/28/11/204712811.db2.gz ASBMOVVEMUBPGS-UHFFFAOYSA-N -1 0 381.453 4.937 10 0 GJAERM COc1ccc(CC(=O)Nc2scc(-c3ccc(C)cc3)c2C(=O)[O-])cc1 ZINC000020334146 210328389 /nfs/dbraw/zinc/32/83/89/210328389.db2.gz FAIYTDHVMPKRPX-UHFFFAOYSA-N -1 0 381.453 4.612 10 0 GJAERM O=C([O-])C1CCN(C(=O)c2ccccc2SCc2ccc(Cl)cc2)CC1 ZINC000020200716 210321105 /nfs/dbraw/zinc/32/11/05/210321105.db2.gz BCRFHDLPQIKKTB-UHFFFAOYSA-N -1 0 389.904 4.569 10 0 GJAERM CC(C)c1cc(N2CCCC[C@H]2C(=O)[O-])nc(-c2ccc(C(F)(F)F)cc2)n1 ZINC000073679668 519833194 /nfs/dbraw/zinc/83/31/94/519833194.db2.gz OWUSKLWQLJWLTR-INIZCTEOSA-N -1 0 393.409 4.729 10 0 GJAERM CC(C)c1cc(OCC(=O)[O-])nc(Nc2ccc(Oc3ccccc3)cc2)n1 ZINC000073700001 519833592 /nfs/dbraw/zinc/83/35/92/519833592.db2.gz KMCJBUJWTLKHJO-UHFFFAOYSA-N -1 0 379.416 4.599 10 0 GJAERM Cc1cccc(-c2cc(OCC(=O)[O-])nc(Nc3ccc(C)cc3Cl)n2)c1 ZINC000073704484 524107915 /nfs/dbraw/zinc/10/79/15/524107915.db2.gz YGVLPOLPZPYRNN-UHFFFAOYSA-N -1 0 383.835 4.621 10 0 GJAERM Cc1ccc(-c2nc(Nc3ccc(C(=O)[O-])cc3)cc(-c3ccncc3)n2)cc1 ZINC000073683131 525818399 /nfs/dbraw/zinc/81/83/99/525818399.db2.gz MVYPGEUGZLGHET-UHFFFAOYSA-N -1 0 382.423 4.956 10 0 GJAERM O=C([O-])c1ccc(Nc2cc(-c3ccccn3)nc(-c3cccc(F)c3)n2)cc1 ZINC000073683148 526380040 /nfs/dbraw/zinc/38/00/40/526380040.db2.gz HEKYHAYMGBFEOM-UHFFFAOYSA-N -1 0 386.386 4.787 10 0 GJAERM O=C([O-])c1cccc(Nc2cc(-c3cccnc3)nc(-c3cccc(F)c3)n2)c1 ZINC000073683562 526392988 /nfs/dbraw/zinc/39/29/88/526392988.db2.gz PGLQHPPERRFVEM-UHFFFAOYSA-N -1 0 386.386 4.787 10 0 GJAERM Cc1ccc2c(c1)N(C(=O)OCC1c3ccccc3-c3ccccc31)C[C@@H]2C(=O)[O-] ZINC000669372304 570372271 /nfs/dbraw/zinc/37/22/71/570372271.db2.gz MZTVAIQGXAWOLL-NRFANRHFSA-N -1 0 399.446 4.932 10 0 GJAERM O=C([O-])c1oc(NC(=O)OCC2c3ccccc3-c3ccccc32)nc1C1CC1 ZINC000536955456 570470247 /nfs/dbraw/zinc/47/02/47/570470247.db2.gz TYTGKULWGSHIHX-UHFFFAOYSA-N -1 0 390.395 4.611 10 0 GJAERM CN(CC1CCC(C(=O)[O-])CC1)C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000008374704 570500663 /nfs/dbraw/zinc/50/06/63/570500663.db2.gz RUPNBZQCCALWQZ-UHFFFAOYSA-N -1 0 393.483 4.758 10 0 GJAERM O=C([O-])/C=C\c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1 ZINC000034719170 570543437 /nfs/dbraw/zinc/54/34/37/570543437.db2.gz WNXZFOIQAKDEDS-MSUUIHNZSA-N -1 0 380.447 4.821 10 0 GJAERM CCCC1CC(CNC(=O)OCC2c3ccccc3-c3ccccc32)(C(=O)[O-])C1 ZINC000722624122 570700879 /nfs/dbraw/zinc/70/08/79/570700879.db2.gz SKJNVIPHUAOIBI-UHFFFAOYSA-N -1 0 393.483 4.806 10 0 GJAERM O=C([O-])C1CC(c2ccc(OCc3nc(-c4cccc(Cl)c4)no3)cc2)C1 ZINC000170091412 570805225 /nfs/dbraw/zinc/80/52/25/570805225.db2.gz BVCUKNRYFHITJD-UHFFFAOYSA-N -1 0 384.819 4.547 10 0 GJAERM CC(C)(C(=O)[O-])C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1 ZINC000725240457 570974296 /nfs/dbraw/zinc/97/42/96/570974296.db2.gz HQEAILKAJYGQGR-UHFFFAOYSA-N -1 0 393.483 4.758 10 0 GJAERM O=C([O-])[C@@H]1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)[C@H]2CCC[C@H]21 ZINC000725240735 570995325 /nfs/dbraw/zinc/99/53/25/570995325.db2.gz ZKIPYTLYMXPBEN-VWPQPMDRSA-N -1 0 391.467 4.511 10 0 GJAERM CCC(C)(C)[C@@H]1CCc2c(sc(I)c2C(=O)[O-])C1 ZINC000725245349 571039000 /nfs/dbraw/zinc/03/90/00/571039000.db2.gz CDDUSHWRROFJKX-MRVPVSSYSA-N -1 0 378.275 4.592 10 0 GJAERM CCC(C)(C)[C@H]1CCc2c(sc(I)c2C(=O)[O-])C1 ZINC000725245352 571039675 /nfs/dbraw/zinc/03/96/75/571039675.db2.gz CDDUSHWRROFJKX-QMMMGPOBSA-N -1 0 378.275 4.592 10 0 GJAERM Cc1ccc(Oc2coc3cc(OCc4ccc(C(=O)[O-])o4)ccc3c2=O)cc1 ZINC000004227071 204033155 /nfs/dbraw/zinc/03/31/55/204033155.db2.gz DAAAIYFSMVCRFJ-UHFFFAOYSA-N -1 0 392.363 4.764 10 0 GJAERM O=C([O-])[C@@H]1CCCCC[C@H]1NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000041701963 205080187 /nfs/dbraw/zinc/08/01/87/205080187.db2.gz XHSIQBBMUSBJOO-TZIWHRDSSA-N -1 0 379.456 4.559 10 0 GJAERM Cc1ccc(CNc2nc(Nc3ccc(C(=O)[O-])cc3)nc3ccccc32)cc1 ZINC000072260621 205318476 /nfs/dbraw/zinc/31/84/76/205318476.db2.gz XLUITRIJMKDSTJ-UHFFFAOYSA-N -1 0 384.439 4.992 10 0 GJAERM CC(C)c1cc(N2CCC[C@@H](C(=O)[O-])C2)nc(-c2ccc(C(F)(F)F)cc2)n1 ZINC000073680682 519833171 /nfs/dbraw/zinc/83/31/71/519833171.db2.gz YLTXIZGHXLUWHZ-CQSZACIVSA-N -1 0 393.409 4.587 10 0 GJAERM O=C([O-])c1cccc(Nc2cc(-c3ccncc3)nc(-c3ccccc3F)n2)c1 ZINC000073683587 526393125 /nfs/dbraw/zinc/39/31/25/526393125.db2.gz WGPPQXBBWCCPLY-UHFFFAOYSA-N -1 0 386.386 4.787 10 0 GJAERM CC(C)C1CC(CNC(=O)OCC2c3ccccc3-c3ccccc32)(C(=O)[O-])C1 ZINC000722623091 570700763 /nfs/dbraw/zinc/70/07/63/570700763.db2.gz LZDWLIOSGGPKFT-UHFFFAOYSA-N -1 0 393.483 4.662 10 0 GJAERM O=C([O-])C1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CC2(CCC2)C1 ZINC000722633425 570701074 /nfs/dbraw/zinc/70/10/74/570701074.db2.gz YVLRWKBQXXNLRS-UHFFFAOYSA-N -1 0 391.467 4.560 10 0 GJAERM CC1(C)CC(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])C1 ZINC000585143259 570777369 /nfs/dbraw/zinc/77/73/69/570777369.db2.gz QRFBXRZEXXDVKA-NRFANRHFSA-N -1 0 393.483 4.805 10 0 GJAERM CC1(C)CCN(C(=O)OCC2c3ccccc3-c3ccccc32)[C@@H](C(=O)[O-])C1 ZINC000725240527 570974568 /nfs/dbraw/zinc/97/45/68/570974568.db2.gz LQVIOMMFCUWSGV-HXUWFJFHSA-N -1 0 379.456 4.511 10 0 GJAERM CN(Cc1ccccc1C(=O)[O-])C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000725240711 570994723 /nfs/dbraw/zinc/99/47/23/570994723.db2.gz XUVFVVVQPHJZAX-UHFFFAOYSA-N -1 0 387.435 4.766 10 0 GJAERM O=C([O-])[C@@H]1CC[C@H](C2CCC2)N1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000725240741 570995198 /nfs/dbraw/zinc/99/51/98/570995198.db2.gz ZSQUFJSCXNVOTL-YADHBBJMSA-N -1 0 391.467 4.653 10 0 GJAERM Cc1ccc(C(C)(C)C)c(Oc2coc3cc(OCC(=O)[O-])ccc3c2=O)c1 ZINC000005592273 204141464 /nfs/dbraw/zinc/14/14/64/204141464.db2.gz DCNFATJPANKBIA-UHFFFAOYSA-N -1 0 382.412 4.655 10 0 GJAERM C[C@@H](CCC(=O)[O-])[C@@H]1CC[C@@H]2[C@H]3C(=O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C ZINC000256412800 206150914 /nfs/dbraw/zinc/15/09/14/206150914.db2.gz DXOCDBGWDZAYRQ-OXVXKPBOSA-N -1 0 390.564 4.686 10 0 GJAERM CCCc1cc(N2CCCC[C@@H]2C(=O)[O-])nc(-c2ccc(C(F)(F)F)cc2)n1 ZINC000073679672 521369325 /nfs/dbraw/zinc/36/93/25/521369325.db2.gz FWVORFKRIUYIJR-MRXNPFEDSA-N -1 0 393.409 4.558 10 0 GJAERM Cc1ccc(-c2nc(Nc3cccc(C(=O)[O-])c3)cc(-c3ccncc3)n2)cc1 ZINC000073683545 525817480 /nfs/dbraw/zinc/81/74/80/525817480.db2.gz ZLQWSXBQZINBQD-UHFFFAOYSA-N -1 0 382.423 4.956 10 0 GJAERM O=C([O-])c1cccc(Nc2cc(-c3ccccn3)nc(-c3ccc(F)cc3)n2)c1 ZINC000073683793 526393099 /nfs/dbraw/zinc/39/30/99/526393099.db2.gz CYSYOZGRIGMKDU-UHFFFAOYSA-N -1 0 386.386 4.787 10 0 GJAERM CCC[C@H]1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)[C@H]1C(=O)[O-] ZINC000725240396 570973559 /nfs/dbraw/zinc/97/35/59/570973559.db2.gz BMOFVQOXKCSBHF-YCRPNKLZSA-N -1 0 379.456 4.511 10 0 GJAERM C[C@H]1[C@@H](CC(=O)[O-])CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000725240507 570973894 /nfs/dbraw/zinc/97/38/94/570973894.db2.gz KFEGUJMNPXHAHH-JKSUJKDBSA-N -1 0 379.456 4.511 10 0 GJAERM C[C@H]1CC[C@@](NC(=O)OCC2c3ccccc3-c3ccccc32)(C(=O)[O-])CC1 ZINC000725240532 570974287 /nfs/dbraw/zinc/97/42/87/570974287.db2.gz MIBAAXRKUKQASJ-CWSKOGRWSA-N -1 0 379.456 4.559 10 0 GJAERM C[C@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)CC[C@@H]1CCC(=O)[O-] ZINC000725240627 570974515 /nfs/dbraw/zinc/97/45/15/570974515.db2.gz RUVCJVGBZJYOKZ-IRXDYDNUSA-N -1 0 393.483 4.758 10 0 GJAERM C[C@@H]1CC(C(=O)[O-])C[C@@H](C)N1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000725240646 570994984 /nfs/dbraw/zinc/99/49/84/570994984.db2.gz SZWHDEBRAXHKOF-HUUCEWRRSA-N -1 0 379.456 4.509 10 0 GJAERM O=C([O-])[C@@H]1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)[C@H]2CCC[C@@H]21 ZINC000725240733 570995430 /nfs/dbraw/zinc/99/54/30/570995430.db2.gz ZKIPYTLYMXPBEN-SJBKTWHCSA-N -1 0 391.467 4.511 10 0 GJAERM C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000012494015 571693797 /nfs/dbraw/zinc/69/37/97/571693797.db2.gz KNVADAPHVNKTEP-CIGXQKLNSA-N -1 0 390.564 4.686 10 0 endogenous,in-man GJAERM CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)N[C@H](CO)C(=O)[O-] ZINC000306146328 212057660 /nfs/dbraw/zinc/05/76/60/212057660.db2.gz FQUVPTVNRMUOPO-JNRWYVMGSA-N -1 0 391.552 4.694 10 0 GJAERM S=c1[n-]nc([C@H]2Oc3ccccc3O[C@@H]2c2ccccc2)n1-c1ccccc1 ZINC000008436316 204276615 /nfs/dbraw/zinc/27/66/15/204276615.db2.gz BQRAQEBAGPVVHA-UXHICEINSA-N -1 0 387.464 4.810 10 0 GJAERM O=C([O-])[C@@H]1CCCN(C(=O)c2ccccc2SCc2ccccc2Cl)C1 ZINC000020200706 204706858 /nfs/dbraw/zinc/70/68/58/204706858.db2.gz RKNFHSGKHRNPNV-CQSZACIVSA-N -1 0 389.904 4.569 10 0 GJAERM O=C([O-])CN(C(=O)OCC1c2ccccc2-c2ccccc21)c1ccsc1 ZINC000087493266 205404459 /nfs/dbraw/zinc/40/44/59/205404459.db2.gz QETSKXOKUGXAMO-UHFFFAOYSA-N -1 0 379.437 4.588 10 0 GJAERM Cc1sc2ncnc(Nc3ccc(O)c(C(=O)[O-])c3)c2c1-c1ccccc1 ZINC000020272906 210325561 /nfs/dbraw/zinc/32/55/61/210325561.db2.gz HLSKFYVKASGQAP-UHFFFAOYSA-N -1 0 377.425 4.814 10 0 GJAERM O=C([O-])c1cc2c(s1)CN(C(=O)OCC1c3ccccc3-c3ccccc31)C2 ZINC000669372386 570372268 /nfs/dbraw/zinc/37/22/68/570372268.db2.gz PTYQCQZUWWRRCH-UHFFFAOYSA-N -1 0 391.448 4.711 10 0 GJAERM CC[C@]1(C(=O)[O-])CCCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 ZINC000071084656 570616372 /nfs/dbraw/zinc/61/63/72/570616372.db2.gz YXAGLNIQKNWDOC-QHCPKHFHSA-N -1 0 379.456 4.512 10 0 GJAERM C[C@](NC(=O)OCC1c2ccccc2-c2ccccc21)(C(=O)[O-])C1CCCCC1 ZINC000080777117 570793110 /nfs/dbraw/zinc/79/31/10/570793110.db2.gz SBOTWJVRDSBCQO-XMMPIXPASA-N -1 0 393.483 4.949 10 0 GJAERM CC(C)N(C(=O)c1ccc(Oc2ccccc2)cc1)c1ncc(C(=O)[O-])s1 ZINC000028336100 203836350 /nfs/dbraw/zinc/83/63/50/203836350.db2.gz JNSFZDJLXUZMFH-UHFFFAOYSA-N -1 0 382.441 4.689 10 0 GJAERM CC[C@H](C(=O)[O-])n1c2cnccc2nc1SCc1cccc(C(F)(F)F)c1 ZINC000049454615 205126373 /nfs/dbraw/zinc/12/63/73/205126373.db2.gz NYKUFWZWCVONBX-CQSZACIVSA-N -1 0 395.406 4.778 10 0 GJAERM CCN(CC)c1ccc2c(c1)oc(=O)c(-c1nc3ccccc3s1)c2C(=O)[O-] ZINC000100100771 205604956 /nfs/dbraw/zinc/60/49/56/205604956.db2.gz QYVYACOYVMNCMJ-UHFFFAOYSA-N -1 0 394.452 4.614 10 0 GJAERM O=C([O-])c1c(NC(=O)/C=C/c2ccc(Cl)cc2Cl)sc2c1CCC2 ZINC000020334758 205915499 /nfs/dbraw/zinc/91/54/99/205915499.db2.gz CNKKPQLLGRATTL-FNORWQNLSA-N -1 0 382.268 4.894 10 0 GJAERM C[C@H](CCC(=O)[O-])[C@@H]1CC[C@@H]2[C@H]3C(=O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C ZINC000256412810 206150456 /nfs/dbraw/zinc/15/04/56/206150456.db2.gz DXOCDBGWDZAYRQ-UMACVGQFSA-N -1 0 390.564 4.686 10 0 GJAERM CC(C)(C)[C@H]1CCc2c(sc(NC(=O)Cc3cccs3)c2C(=O)[O-])C1 ZINC000020335221 210329318 /nfs/dbraw/zinc/32/93/18/210329318.db2.gz FZDPUJXWOIDUKL-NSHDSACASA-N -1 0 377.531 4.840 10 0 GJAERM COc1cccc(/C=C/C(=O)Nc2scc(-c3ccccc3)c2C(=O)[O-])c1 ZINC000020334078 210329314 /nfs/dbraw/zinc/32/93/14/210329314.db2.gz ULQCTDJNARLSBY-ZHACJKMWSA-N -1 0 379.437 4.774 10 0 GJAERM CCc1ccc(-c2c(C)sc3ncnc(N4CCC(C(=O)[O-])CC4)c32)cc1 ZINC000020320875 210327510 /nfs/dbraw/zinc/32/75/10/210327510.db2.gz WBTBQHJCFUQFJV-UHFFFAOYSA-N -1 0 381.501 4.530 10 0 GJAERM CCCCc1ccc(Nc2nc(OCC(=O)[O-])cc(-c3ccccc3)n2)cc1 ZINC000073697844 521286045 /nfs/dbraw/zinc/28/60/45/521286045.db2.gz SIJSVRYXFALBBU-UHFFFAOYSA-N -1 0 377.444 4.693 10 0 GJAERM O=C([O-])c1ccc(Oc2cc(-c3ccccn3)nc(-c3ccccc3F)n2)cc1 ZINC000073682445 526382255 /nfs/dbraw/zinc/38/22/55/526382255.db2.gz YDSPWPLJBLKPCW-UHFFFAOYSA-N -1 0 387.370 4.835 10 0 GJAERM Cc1[nH]sc(=NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)[O-] ZINC000071084636 570616566 /nfs/dbraw/zinc/61/65/66/570616566.db2.gz GUYHSQWTZNABSE-UHFFFAOYSA-N -1 0 380.425 4.511 10 0 GJAERM C[C@@H]1CC[C@](CNC(=O)OCC2c3ccccc3-c3ccccc32)(CC(=O)[O-])C1 ZINC000722972877 570704209 /nfs/dbraw/zinc/70/42/09/570704209.db2.gz AQYHRWHEEBKAOJ-VOIUYBSRSA-N -1 0 393.483 4.806 10 0 GJAERM CCn1c2ccccc2c(CC(=O)Nc2cccc(C(F)(F)F)c2)c1C(=O)[O-] ZINC000012513577 570824668 /nfs/dbraw/zinc/82/46/68/570824668.db2.gz XYNBBWDSPHOEEM-UHFFFAOYSA-N -1 0 390.361 4.559 10 0 GJAERM CC(C)C[C@](C)(CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000675074024 570908234 /nfs/dbraw/zinc/90/82/34/570908234.db2.gz WOGKVPVADZKAGU-HSZRJFAPSA-N -1 0 381.472 4.662 10 0 GJAERM O=C([O-])[C@@H]1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)[C@@H]2CCC[C@@H]21 ZINC000725240732 570995227 /nfs/dbraw/zinc/99/52/27/570995227.db2.gz ZKIPYTLYMXPBEN-KCZVDYSFSA-N -1 0 391.467 4.511 10 0 GJAERM O=C([O-])c1cccc2c1CN(C(=O)OCC1c3ccccc3-c3ccccc31)CC2 ZINC000725240731 570995319 /nfs/dbraw/zinc/99/53/19/570995319.db2.gz ZIQYITPFLZGKRR-UHFFFAOYSA-N -1 0 399.446 4.692 10 0 GJAERM CC(C)(C)[C@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C[C@H]1C(=O)[O-] ZINC000725241794 570998855 /nfs/dbraw/zinc/99/88/55/570998855.db2.gz QEJUWFDHWOFROU-CTNGQTDRSA-N -1 0 393.483 4.614 10 0 GJAERM CCCCCCOS(=O)(=O)[N-]C(=O)Oc1c(C(C)C)cccc1C(C)C ZINC000001533683 203913050 /nfs/dbraw/zinc/91/30/50/203913050.db2.gz RBKRJXIODYDENI-UHFFFAOYSA-N -1 0 385.526 4.864 10 0 GJAERM Nc1cc(C(=O)[O-])c(Cl)c(C(=O)OCC2c3ccccc3-c3ccccc32)c1 ZINC000071791573 211063041 /nfs/dbraw/zinc/06/30/41/211063041.db2.gz SMIHEPMASJOMDT-UHFFFAOYSA-N -1 0 393.826 4.590 10 0 GJAERM CC(C)(C)c1cc(OCC(=O)[O-])nc(Nc2ccc(-c3ccccc3)cc2)n1 ZINC000073698083 210747083 /nfs/dbraw/zinc/74/70/83/210747083.db2.gz XSHUUDVCPJJSEK-UHFFFAOYSA-N -1 0 377.444 4.648 10 0 GJAERM Cc1cccc(-c2cc(OCC(=O)[O-])nc(-c3ccc(C(F)(F)F)cc3)n2)c1 ZINC000073696694 210746533 /nfs/dbraw/zinc/74/65/33/210746533.db2.gz DCXUFLWWQZRLTK-UHFFFAOYSA-N -1 0 388.345 4.601 10 0 GJAERM Cc1ccc(-c2csc(NC(=O)C(Cl)(Cl)Cl)c2C(=O)[O-])cc1 ZINC000020334181 210328346 /nfs/dbraw/zinc/32/83/46/210328346.db2.gz ICJHQQHBKPZRGU-UHFFFAOYSA-N -1 0 378.664 4.730 10 0 GJAERM COc1ccc(-c2nc(Nc3ccc(C(=O)[O-])cc3)cc(-c3ccncc3)n2)cc1 ZINC000073683207 523220611 /nfs/dbraw/zinc/22/06/11/523220611.db2.gz SEQMLXFVLDWGPB-UHFFFAOYSA-N -1 0 398.422 4.656 10 0 GJAERM O=C([O-])c1ccc(Nc2cc(-c3ccccn3)nc(-c3ccccc3F)n2)cc1 ZINC000073683181 526379976 /nfs/dbraw/zinc/37/99/76/526379976.db2.gz GKLJBOXJFHUYPA-UHFFFAOYSA-N -1 0 386.386 4.787 10 0 GJAERM O=C([O-])c1ccc(Oc2cc(-c3cccnc3)nc(-c3ccc(F)cc3)n2)cc1 ZINC000073682831 526382014 /nfs/dbraw/zinc/38/20/14/526382014.db2.gz YNRCWADOMKVCLN-UHFFFAOYSA-N -1 0 387.370 4.835 10 0 GJAERM Cc1cccc2c1C[C@H](C(=O)[O-])N2C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000725240400 570973840 /nfs/dbraw/zinc/97/38/40/570973840.db2.gz BSHSPOOUYWFITP-HSZRJFAPSA-N -1 0 399.446 4.760 10 0 GJAERM C[C@H](C[C@H]1CCCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1)C(=O)[O-] ZINC000725240471 570974042 /nfs/dbraw/zinc/97/40/42/570974042.db2.gz IPCJPASIBQBLCI-IAGOWNOFSA-N -1 0 393.483 4.758 10 0 GJAERM C[C@@H]1C[C@@H](C(=O)[O-])C[C@H](C)N1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000725240647 570994720 /nfs/dbraw/zinc/99/47/20/570994720.db2.gz SZWHDEBRAXHKOF-MUJYYYPQSA-N -1 0 379.456 4.509 10 0 GJAERM O=C([O-])COc1cc(-c2ccccc2)nc(Nc2ccc(Cl)c(Cl)c2)n1 ZINC000073702798 205031706 /nfs/dbraw/zinc/03/17/06/205031706.db2.gz QUUQPEBKQDZZOU-UHFFFAOYSA-N -1 0 390.226 4.657 10 0 GJAERM O=C([O-])c1ccc(-c2cccc(Br)c2)nc1/C=C\c1cccnc1 ZINC000222037175 211794618 /nfs/dbraw/zinc/79/46/18/211794618.db2.gz TXUUABHHKSYIHO-VURMDHGXSA-N -1 0 381.229 4.775 10 0 GJAERM COC(=O)N([C@H](Cc1cccs1)C(=O)[O-])C1c2ccccc2-c2ccccc21 ZINC000095936441 211283751 /nfs/dbraw/zinc/28/37/51/211283751.db2.gz AOGWLKYGDODKLB-LJQANCHMSA-N -1 0 393.464 4.582 10 0 GJAERM Nc1ccc(C(=O)[O-])c(Cl)c1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000071791581 211063129 /nfs/dbraw/zinc/06/31/29/211063129.db2.gz VKFCHGMOUDVHHM-UHFFFAOYSA-N -1 0 393.826 4.590 10 0 GJAERM CCCc1cc(N2CCCC[C@H]2C(=O)[O-])nc(-c2ccc(C(F)(F)F)cc2)n1 ZINC000073679677 521368750 /nfs/dbraw/zinc/36/87/50/521368750.db2.gz FWVORFKRIUYIJR-INIZCTEOSA-N -1 0 393.409 4.558 10 0 GJAERM O=C([O-])c1ccc(Nc2cc(-c3ccncc3)nc(-c3cccc(F)c3)n2)cc1 ZINC000073683144 526379921 /nfs/dbraw/zinc/37/99/21/526379921.db2.gz HHQWNKMZCVVZRL-UHFFFAOYSA-N -1 0 386.386 4.787 10 0 GJAERM O=C([O-])C1CCN(c2cc(-c3ccccc3)nc(-c3cccc(Cl)c3)n2)CC1 ZINC000073681830 527565842 /nfs/dbraw/zinc/56/58/42/527565842.db2.gz PSZWVJWBEFFUIF-UHFFFAOYSA-N -1 0 393.874 4.765 10 0 GJAERM CC1(C)CC(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])C1 ZINC000585143260 570777220 /nfs/dbraw/zinc/77/72/20/570777220.db2.gz QRFBXRZEXXDVKA-OAQYLSRUSA-N -1 0 393.483 4.805 10 0 GJAERM O=C([O-])c1ccc2c(c1)CCN(C(=O)OCC1c3ccccc3-c3ccccc31)C2 ZINC000675051140 570898233 /nfs/dbraw/zinc/89/82/33/570898233.db2.gz MSBOCURKBAZTRR-UHFFFAOYSA-N -1 0 399.446 4.692 10 0 GJAERM COc1ccc(-c2csc3ncnc(Nc4cccc(C(=O)[O-])c4)c23)cc1 ZINC000001965563 212260592 /nfs/dbraw/zinc/26/05/92/212260592.db2.gz CRZQWJZCCUMYFA-UHFFFAOYSA-N -1 0 377.425 4.809 10 0 GJAERM O=C([O-])c1cn(-c2ccc(Br)cc2)c(-c2ccccc2Cl)n1 ZINC000090549593 212151115 /nfs/dbraw/zinc/15/11/15/212151115.db2.gz RWIMNJDRQNSHOM-UHFFFAOYSA-N -1 0 377.625 4.653 10 0 GJAERM Cc1nc2sc(-c3ccccc3)cc2c(Nc2ccc(C(=O)[O-])c(O)c2)n1 ZINC000020326616 207188748 /nfs/dbraw/zinc/18/87/48/207188748.db2.gz IKHKXXILLKYXGU-UHFFFAOYSA-N -1 0 377.425 4.814 10 0 GJAERM Cc1sc2ncnc(Nc3ccc(C(=O)[O-])c(O)c3)c2c1-c1ccccc1 ZINC000020326270 207189164 /nfs/dbraw/zinc/18/91/64/207189164.db2.gz ZXYUSFJBPYDZAE-UHFFFAOYSA-N -1 0 377.425 4.814 10 0 GJAERM O=C([O-])COc1cc(-c2ccccc2)nc(Nc2cccc(Cl)c2Cl)n1 ZINC000073702465 207552063 /nfs/dbraw/zinc/55/20/63/207552063.db2.gz TYDWWSBUJCKQGN-UHFFFAOYSA-N -1 0 390.226 4.657 10 0 GJAERM COc1ccc(-c2nc(Nc3ccc(C(=O)[O-])cc3)cc(-c3ccccn3)n2)cc1 ZINC000073683215 523222478 /nfs/dbraw/zinc/22/24/78/523222478.db2.gz OYXLWLDZFNNBJM-UHFFFAOYSA-N -1 0 398.422 4.656 10 0 GJAERM O=C([O-])c1ccc(Nc2cc(-c3ccccn3)nc(-c3ccc(F)cc3)n2)cc1 ZINC000073683383 526379551 /nfs/dbraw/zinc/37/95/51/526379551.db2.gz NPIRTZJRPUDVHZ-UHFFFAOYSA-N -1 0 386.386 4.787 10 0 GJAERM O=C([O-])CCSc1nc2ccc(Cl)cc2c(=O)n1C1CCCCCCC1 ZINC000073660270 527593382 /nfs/dbraw/zinc/59/33/82/527593382.db2.gz RCAPJMIERBHTIE-UHFFFAOYSA-N -1 0 394.924 4.902 10 0 GJAERM O=C([O-])C1CCCC(NC(=O)OCC2c3ccccc3-c3ccccc32)CCC1 ZINC000725260984 570311952 /nfs/dbraw/zinc/31/19/52/570311952.db2.gz CTHFSUAXSRQJIL-UHFFFAOYSA-N -1 0 393.483 4.949 10 0 GJAERM CC[C@@]1(C(=O)[O-])CCCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 ZINC000071084657 570616545 /nfs/dbraw/zinc/61/65/45/570616545.db2.gz YXAGLNIQKNWDOC-HSZRJFAPSA-N -1 0 379.456 4.512 10 0 GJAERM CCN(C(=O)OCC1c2ccccc2-c2ccccc21)C1CCC(C(=O)[O-])CC1 ZINC000725240388 570973418 /nfs/dbraw/zinc/97/34/18/570973418.db2.gz BCVACURMLYPRRR-UHFFFAOYSA-N -1 0 393.483 4.901 10 0 GJAERM COc1cc2nc(C(C)(C)C)sc2cc1NC(=S)SCCC(=O)[O-] ZINC000001542225 212144069 /nfs/dbraw/zinc/14/40/69/212144069.db2.gz SGSGNVTYYAWSKN-UHFFFAOYSA-N -1 0 384.548 4.507 10 0 GJAERM O=C([O-])c1nnn(-c2cc(Cl)ccc2Cl)c1CSc1ccccc1 ZINC000011759929 206832666 /nfs/dbraw/zinc/83/26/66/206832666.db2.gz RHFIJFBRUWKABF-UHFFFAOYSA-N -1 0 380.256 4.565 10 0 GJAERM CCc1ccc(-c2csc3nc(C)nc(N4CCC[C@H](C(=O)[O-])C4)c23)cc1 ZINC000020318945 207188169 /nfs/dbraw/zinc/18/81/69/207188169.db2.gz DDIOKRCJBSQADS-INIZCTEOSA-N -1 0 381.501 4.530 10 0 GJAERM O=C([O-])c1c(NC(=O)c2ccc(C(F)(F)F)cc2)sc2c1CCCCC2 ZINC000020334991 207188513 /nfs/dbraw/zinc/18/85/13/207188513.db2.gz JLQNYPDAXJXOPL-UHFFFAOYSA-N -1 0 383.391 4.986 10 0 GJAERM O=C([O-])[C@H]1CCCCC[C@@H]1NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000041701959 207620902 /nfs/dbraw/zinc/62/09/02/207620902.db2.gz XHSIQBBMUSBJOO-FPOVZHCZSA-N -1 0 379.456 4.559 10 0 GJAERM CCc1ccc(Oc2coc3cc(OCC(=O)[O-])ccc3c2=O)c(C(C)(C)C)c1 ZINC000005592270 220884211 /nfs/dbraw/zinc/88/42/11/220884211.db2.gz WEDIKAMBZWJDSK-UHFFFAOYSA-N -1 0 396.439 4.909 10 0 GJAERM Cc1nc2scc(-c3ccccc3)c2c(N[C@H](C(=O)[O-])c2ccccc2)n1 ZINC000020316779 221482545 /nfs/dbraw/zinc/48/25/45/221482545.db2.gz XIQUYHDQQUDDCX-SFHVURJKSA-N -1 0 375.453 4.905 10 0 GJAERM CC(C)(C)c1cc(OCC(=O)[O-])nc(Nc2ccc(Oc3ccccc3)cc2)n1 ZINC000073700023 519006176 /nfs/dbraw/zinc/00/61/76/519006176.db2.gz XIPHRMJVUHFYJH-UHFFFAOYSA-N -1 0 393.443 4.773 10 0 GJAERM C[C@H]1CC[C@@](CNC(=O)OCC2c3ccccc3-c3ccccc32)(CC(=O)[O-])C1 ZINC000722972871 570704220 /nfs/dbraw/zinc/70/42/20/570704220.db2.gz AQYHRWHEEBKAOJ-FYSMJZIKSA-N -1 0 393.483 4.806 10 0 GJAERM C[C@@H]1CC[C@@](CNC(=O)OCC2c3ccccc3-c3ccccc32)(CC(=O)[O-])C1 ZINC000722972873 570704482 /nfs/dbraw/zinc/70/44/82/570704482.db2.gz AQYHRWHEEBKAOJ-GYCJOSAFSA-N -1 0 393.483 4.806 10 0 GJAERM CCC[C@@H]1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)[C@H]1C(=O)[O-] ZINC000725240394 570973702 /nfs/dbraw/zinc/97/37/02/570973702.db2.gz BMOFVQOXKCSBHF-QVKFZJNVSA-N -1 0 379.456 4.511 10 0 GJAERM CC1(C)CC[C@](CNC(=O)OCC2c3ccccc3-c3ccccc32)(C(=O)[O-])C1 ZINC000725243967 571015878 /nfs/dbraw/zinc/01/58/78/571015878.db2.gz BZELSXBUEMFCJQ-DEOSSOPVSA-N -1 0 393.483 4.806 10 0 GJAERM CC(C)C[C@H]1c2c([O-])c(C=O)c(O)c(C=O)c2O[C@]2(C)C=C[C@H](C(C)C)C[C@H]12 ZINC000004098422 291140366 /nfs/dbraw/zinc/14/03/66/291140366.db2.gz GCAXPYWXIWWHHT-YXNWKPIHSA-N -1 0 386.488 4.852 10 0 biogenic,in-vitro GJAERM CCCCC/C=C/C/C=C/C/C=C/C/C=C\CCCC(=O)N[C@H](CO)C(=O)[O-] ZINC000306146330 209109177 /nfs/dbraw/zinc/10/91/77/209109177.db2.gz FQUVPTVNRMUOPO-VIUCVFOMSA-N -1 0 391.552 4.694 10 0 GJAERM CCCC(CCC)C(=O)Nc1cccc(C(=O)Nc2ccccc2C(=O)[O-])c1 ZINC000004825788 206558873 /nfs/dbraw/zinc/55/88/73/206558873.db2.gz YXWSPVPTCCSCSP-UHFFFAOYSA-N -1 0 382.460 4.792 10 0 GJAERM O=C([O-])c1ccc(Oc2cc(-c3ccncc3)nc(-c3cccc(F)c3)n2)cc1 ZINC000073682373 526382060 /nfs/dbraw/zinc/38/20/60/526382060.db2.gz AVNBZOHTWUKSRU-UHFFFAOYSA-N -1 0 387.370 4.835 10 0 GJAERM O=C([O-])c1ccc(Oc2cc(-c3ccccn3)nc(-c3cccc(F)c3)n2)cc1 ZINC000073682389 526382165 /nfs/dbraw/zinc/38/21/65/526382165.db2.gz MTSCQTITASNHJJ-UHFFFAOYSA-N -1 0 387.370 4.835 10 0 GJAERM O=C([O-])c1ccc(Oc2cc(-c3ccccn3)nc(-c3ccc(F)cc3)n2)cc1 ZINC000073682835 526382180 /nfs/dbraw/zinc/38/21/80/526382180.db2.gz PLPPMLJQICDMCK-UHFFFAOYSA-N -1 0 387.370 4.835 10 0 GJAERM O=C([O-])[C@@H]1CCCCN1c1cc(-c2ccccc2)nc(-c2cccc(Cl)c2)n1 ZINC000073679549 527659685 /nfs/dbraw/zinc/65/96/85/527659685.db2.gz TUEOTIXMUNLIRO-IBGZPJMESA-N -1 0 393.874 4.908 10 0 GJAERM O=C(C(=C([O-])c1ccc2c(c1)OCO2)C12CC3CC(CC(C3)C1)C2)C(F)(F)F ZINC000103549516 570295804 /nfs/dbraw/zinc/29/58/04/570295804.db2.gz FFLMQMHVDRODBH-SUZAXQQNSA-N -1 0 394.389 4.562 10 0 GJAERM C[C@H]1[C@H](CC(=O)[O-])CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000725240505 570973909 /nfs/dbraw/zinc/97/39/09/570973909.db2.gz KFEGUJMNPXHAHH-HOTGVXAUSA-N -1 0 379.456 4.511 10 0 GJAERM O=C([O-])C[C@@H]1c2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000725240682 570994462 /nfs/dbraw/zinc/99/44/62/570994462.db2.gz VSAWVLYUBZONDD-HSZRJFAPSA-N -1 0 399.446 4.967 10 0 GJAERM Cc1c(C(=O)[O-])c2ccccc2n1[C@H](C)C1CCN(C(=O)OC(C)(C)C)CC1 ZINC000504312603 231310156 /nfs/dbraw/zinc/31/01/56/231310156.db2.gz XIRGYBSDNWGUAU-CQSZACIVSA-N -1 0 386.492 4.856 10 0 GJAERM S=c1[n-]nc([C@H]2Oc3ccccc3O[C@H]2c2ccccc2)n1-c1ccccc1 ZINC000008436333 221042767 /nfs/dbraw/zinc/04/27/67/221042767.db2.gz BQRAQEBAGPVVHA-PMACEKPBSA-N -1 0 387.464 4.810 10 0 GJAERM O=C([O-])c1cc(N2CCC(Cc3ccccc3)CC2)ccc1NC(=O)C1CCC1 ZINC000064589154 136157110 /nfs/dbraw/zinc/15/71/10/136157110.db2.gz XIGZRNDGYZGRJL-UHFFFAOYSA-N -1 0 392.499 4.583 10 0 GJAERM Cc1ccc(-c2cc(OCC(=O)[O-])nc(Nc3cccc4c3CCCC4)n2)cc1 ZINC000073698067 222271534 /nfs/dbraw/zinc/27/15/34/222271534.db2.gz RHXUEUYZWQKOOW-UHFFFAOYSA-N -1 0 389.455 4.538 10 0 GJAERM COc1ccc(-c2nc(Oc3ccc(C(=O)[O-])cc3)cc(-c3cccnc3)n2)cc1 ZINC000073682503 523223378 /nfs/dbraw/zinc/22/33/78/523223378.db2.gz HWNSSWURDMJVQN-UHFFFAOYSA-N -1 0 399.406 4.705 10 0 GJAERM Cc1ccc(-c2nc(Nc3ccc(C(=O)[O-])cc3)cc(-c3ccccn3)n2)cc1 ZINC000073683137 525817503 /nfs/dbraw/zinc/81/75/03/525817503.db2.gz LYAGPJMEWGFNCB-UHFFFAOYSA-N -1 0 382.423 4.956 10 0 GJAERM Cc1ccc(-c2nc(Nc3ccc(C(=O)[O-])cc3)cc(-c3cccnc3)n2)cc1 ZINC000073683134 525818845 /nfs/dbraw/zinc/81/88/45/525818845.db2.gz GEIIOALMGKFBNY-UHFFFAOYSA-N -1 0 382.423 4.956 10 0 GJAERM C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C ZINC000006036236 560204665 /nfs/dbraw/zinc/20/46/65/560204665.db2.gz WMUMZOAFCDOTRW-OVEHVULHSA-N -1 0 390.564 4.686 10 0 in-vitro GJAERM O=C([O-])c1cccc2c1CN(C(=O)OCC1c3ccccc3-c3ccccc31)C2 ZINC000253180728 570527184 /nfs/dbraw/zinc/52/71/84/570527184.db2.gz FDIITGNWUNQVJB-UHFFFAOYSA-N -1 0 385.419 4.650 10 0 GJAERM Cc1oc(CN(C)C(=O)OCC2c3ccccc3-c3ccccc32)cc1C(=O)[O-] ZINC000399962745 570798741 /nfs/dbraw/zinc/79/87/41/570798741.db2.gz ZTULIFQCYROQHY-UHFFFAOYSA-N -1 0 391.423 4.667 10 0 GJAERM C[C@H](C[C@@H]1CCCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1)C(=O)[O-] ZINC000725240473 570974027 /nfs/dbraw/zinc/97/40/27/570974027.db2.gz IPCJPASIBQBLCI-SJORKVTESA-N -1 0 393.483 4.758 10 0 GJAERM C[C@@H](C[C@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000725240744 570994701 /nfs/dbraw/zinc/99/47/01/570994701.db2.gz ZVBGXVGPNDAHPR-DLBZAZTESA-N -1 0 393.483 4.901 10 0 GJAERM C[C@@H](C[C@@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000725240746 570994833 /nfs/dbraw/zinc/99/48/33/570994833.db2.gz ZVBGXVGPNDAHPR-IRXDYDNUSA-N -1 0 393.483 4.901 10 0 GJAERM CNC(=O)[C@H](c1cccc2ccccc21)[C@H](C(=O)[O-])c1cccc2ccccc21 ZINC000018194053 221389296 /nfs/dbraw/zinc/38/92/96/221389296.db2.gz RDLAWTWKZLGZFP-DHIUTWEWSA-N -1 0 383.447 4.691 10 0 GJAERM Cc1cccc([C@@H]2CCN(c3ccc(NC(=O)CC(C)C)c(C(=O)[O-])c3)C2)c1 ZINC000064588941 222075615 /nfs/dbraw/zinc/07/56/15/222075615.db2.gz OWCDEHFTSBLCDS-GOSISDBHSA-N -1 0 380.488 4.672 10 0 GJAERM Cc1cccc(-c2cc(OCC(=O)[O-])nc(Nc3cccc4c3CCCC4)n2)c1 ZINC000073698065 524108663 /nfs/dbraw/zinc/10/86/63/524108663.db2.gz ZLGJZICAVAOCDG-UHFFFAOYSA-N -1 0 389.455 4.538 10 0 GJAERM CCC[C@H]1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)[C@@H]1C(=O)[O-] ZINC000725240393 570973597 /nfs/dbraw/zinc/97/35/97/570973597.db2.gz BMOFVQOXKCSBHF-BTYIYWSLSA-N -1 0 379.456 4.511 10 0 GJAERM C[C@H](CC(=O)[O-])C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1 ZINC000725240452 570974439 /nfs/dbraw/zinc/97/44/39/570974439.db2.gz HMSKZLARAPHULF-MRXNPFEDSA-N -1 0 393.483 4.758 10 0 GJAERM Cc1ccc(Oc2coc3cc(OCC(=O)[O-])ccc3c2=O)c(C(C)(C)C)c1 ZINC000005592275 206619745 /nfs/dbraw/zinc/61/97/45/206619745.db2.gz HGFJGCNXBKBFIP-UHFFFAOYSA-N -1 0 382.412 4.655 10 0 GJAERM Cc1nc2sc(-c3ccccc3)cc2c(Nc2ccc(O)c(C(=O)[O-])c2)n1 ZINC000020326609 207188002 /nfs/dbraw/zinc/18/80/02/207188002.db2.gz HZWZUSZGSDHESC-UHFFFAOYSA-N -1 0 377.425 4.814 10 0 GJAERM COc1ccc(C(=O)Nc2sc(C)c(-c3ccc(C)cc3)c2C(=O)[O-])cc1 ZINC000020334566 207188614 /nfs/dbraw/zinc/18/86/14/207188614.db2.gz KNPGPCGGECAALB-UHFFFAOYSA-N -1 0 381.453 4.991 10 0 GJAERM Cc1ccc(SCc2c(C(=O)[O-])nnn2-c2cccc(C(F)(F)F)c2)cc1 ZINC000011759717 221124969 /nfs/dbraw/zinc/12/49/69/221124969.db2.gz UIHCFNLLXRVKRA-UHFFFAOYSA-N -1 0 393.390 4.585 10 0 GJAERM Cc1ccc(-c2cc(OCC(=O)[O-])nc(Nc3c(C)cc(C)cc3C)n2)cc1 ZINC000073697566 222270541 /nfs/dbraw/zinc/27/05/41/222270541.db2.gz FKVBLJHWXJKDSB-UHFFFAOYSA-N -1 0 377.444 4.584 10 0 GJAERM O=C([O-])[C@H]1CCCN(c2cc(-c3ccccc3)nc(-c3ccc(Cl)cc3)n2)C1 ZINC000073680775 526323483 /nfs/dbraw/zinc/32/34/83/526323483.db2.gz TUHYFEBYKMDDAJ-KRWDZBQOSA-N -1 0 393.874 4.765 10 0 GJAERM O=C([O-])c1cccc(Nc2cc(-c3ccccn3)nc(-c3cccc(F)c3)n2)c1 ZINC000073683564 526393169 /nfs/dbraw/zinc/39/31/69/526393169.db2.gz UXAQKGWRWAUYOF-UHFFFAOYSA-N -1 0 386.386 4.787 10 0 GJAERM O=C([O-])[C@H](CNC(=O)OCC1c2ccccc2-c2ccccc21)C1CCCCC1 ZINC000044546652 570463487 /nfs/dbraw/zinc/46/34/87/570463487.db2.gz MYCOAJZXTGFHDZ-OAQYLSRUSA-N -1 0 393.483 4.806 10 0 GJAERM O=C([O-])[C@@H]1CCCCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000301020509 570576546 /nfs/dbraw/zinc/57/65/46/570576546.db2.gz NKKMBGCQDKVMCL-NRFANRHFSA-N -1 0 379.456 4.655 10 0 GJAERM O=C([O-])CC[C@@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000071084652 570616402 /nfs/dbraw/zinc/61/64/02/570616402.db2.gz QWALAGCYBQSPEP-INIZCTEOSA-N -1 0 379.456 4.655 10 0 GJAERM O=C([O-])CC[C@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000071084651 570616583 /nfs/dbraw/zinc/61/65/83/570616583.db2.gz QWALAGCYBQSPEP-MRXNPFEDSA-N -1 0 379.456 4.655 10 0 GJAERM C[C@H](C[C@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000725240745 570994839 /nfs/dbraw/zinc/99/48/39/570994839.db2.gz ZVBGXVGPNDAHPR-IAGOWNOFSA-N -1 0 393.483 4.901 10 0 GJAERM O=C([O-])[C@@H]1CC[C@@H](C2CCC2)N1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000725240740 570995177 /nfs/dbraw/zinc/99/51/77/570995177.db2.gz ZSQUFJSCXNVOTL-VXKWHMMOSA-N -1 0 391.467 4.653 10 0 GJAERM CCCCC(=O)Nc1ccc(N2CCC(Cc3ccccc3)CC2)cc1C(=O)[O-] ZINC000064588902 534955644 /nfs/dbraw/zinc/95/56/44/534955644.db2.gz OCENHMCFVGVGHO-UHFFFAOYSA-N -1 0 394.515 4.973 10 0 GJAERM CC(C)C[C@H]1C[C@@]2(CC[C@H]3C[C@@H]2C3(C)C)Oc2c(C=O)c(O)c(C=O)c([O-])c21 ZINC000005760077 206261807 /nfs/dbraw/zinc/26/18/07/206261807.db2.gz SULUCYRQUAHFJK-MJDLOBTFSA-N -1 0 386.488 4.830 10 0 in-vitro GJAERM CCCCC[C@@H](C(=O)[O-])N(C)C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000071788159 206294798 /nfs/dbraw/zinc/29/47/98/206294798.db2.gz KICHBTZTXCWVCN-NRFANRHFSA-N -1 0 381.472 4.901 10 0 GJAERM CCc1sc2ncnc(N3CCC(C(=O)[O-])CC3)c2c1-c1ccc(C)cc1 ZINC000020320871 207188282 /nfs/dbraw/zinc/18/82/82/207188282.db2.gz DKJHISXQZDIZER-UHFFFAOYSA-N -1 0 381.501 4.530 10 0 GJAERM C[C@@H]1CCc2c(sc(NC(=O)c3ccc(C(F)(F)F)cc3)c2C(=O)[O-])C1 ZINC000020333935 207188855 /nfs/dbraw/zinc/18/88/55/207188855.db2.gz CFJPJYZURGHUBL-SECBINFHSA-N -1 0 383.391 4.842 10 0 GJAERM Cc1ccc(SCc2c(C(=O)[O-])nnn2-c2ccc(Cl)cc2Cl)cc1 ZINC000011760127 221125220 /nfs/dbraw/zinc/12/52/20/221125220.db2.gz TWRYHSQUJICLPS-UHFFFAOYSA-N -1 0 394.283 4.873 10 0 GJAERM COc1ccc(-c2nc(Nc3cccc(C(=O)[O-])c3)cc(-c3ccccn3)n2)cc1 ZINC000073683635 523221628 /nfs/dbraw/zinc/22/16/28/523221628.db2.gz ULNLJRKVDIHNDV-UHFFFAOYSA-N -1 0 398.422 4.656 10 0 GJAERM COc1ccc(-c2nc(Nc3ccc(C(=O)[O-])cc3)cc(-c3cccnc3)n2)cc1 ZINC000073683209 523221714 /nfs/dbraw/zinc/22/17/14/523221714.db2.gz ZLBWZJAJIDKZBN-UHFFFAOYSA-N -1 0 398.422 4.656 10 0 GJAERM CCCCC(=O)Nc1cnc(N2CC=C(c3ccccc3C)CC2)c(C(=O)[O-])c1 ZINC000064978902 534957533 /nfs/dbraw/zinc/95/75/33/534957533.db2.gz UKJPIRGHLUBPMQ-UHFFFAOYSA-N -1 0 393.487 4.511 10 0 GJAERM O=C([O-])c1ccc(CNC(=O)OCC2c3ccccc3-c3ccccc32)c(F)c1 ZINC000725240725 570995409 /nfs/dbraw/zinc/99/54/09/570995409.db2.gz YVOAHMRBOSHFTL-UHFFFAOYSA-N -1 0 391.398 4.563 10 0 GJAERM COc1ccc(-c2csc3ncnc(Nc4ccc(C(=O)[O-])cc4)c23)cc1 ZINC000001965562 212260679 /nfs/dbraw/zinc/26/06/79/212260679.db2.gz IDTURAQRVZLXDP-UHFFFAOYSA-N -1 0 377.425 4.809 10 0 GJAERM CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3cccc(F)c3)c2C(=O)[O-])C1 ZINC000020335212 207188393 /nfs/dbraw/zinc/18/83/93/207188393.db2.gz PBWAGWRTLIDFSO-GFCCVEGCSA-N -1 0 375.465 4.989 10 0 GJAERM O=C([O-])c1sc2c(c1-c1ccc(Cl)cc1)NC(=O)C[C@@H]2c1cccnc1 ZINC000064795857 222081855 /nfs/dbraw/zinc/08/18/55/222081855.db2.gz LTADPZZTUWTZDX-CYBMUJFWSA-N -1 0 384.844 4.636 10 0 GJAERM O=C([O-])C1(CCCCNC(=O)OCC2c3ccccc3-c3ccccc32)CCC1 ZINC000725271117 570328904 /nfs/dbraw/zinc/32/89/04/570328904.db2.gz ZUCRMASZZZNLFP-UHFFFAOYSA-N -1 0 393.483 4.950 10 0 GJAERM O=C([O-])[C@H]1CCCCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000301020510 570576419 /nfs/dbraw/zinc/57/64/19/570576419.db2.gz NKKMBGCQDKVMCL-OAQYLSRUSA-N -1 0 379.456 4.655 10 0 GJAERM C[C@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)CC[C@H]1CCC(=O)[O-] ZINC000725240625 570975005 /nfs/dbraw/zinc/97/50/05/570975005.db2.gz RUVCJVGBZJYOKZ-DLBZAZTESA-N -1 0 393.483 4.758 10 0 GJAERM CC(C)N(C(=O)c1ccc(Oc2ccccc2)cc1)c1nc(C(=O)[O-])cs1 ZINC000028349246 212158099 /nfs/dbraw/zinc/15/80/99/212158099.db2.gz NMQDWIFPZCVOGU-UHFFFAOYSA-N -1 0 382.441 4.689 10 0 GJAERM O=C([O-])c1cc(-c2ccc(OC(F)F)cc2)nc2n[nH]c(-c3ccccc3)c21 ZINC000020134802 207178567 /nfs/dbraw/zinc/17/85/67/207178567.db2.gz AXDMFANRJFYIHC-UHFFFAOYSA-N -1 0 381.338 4.592 10 0 GJAERM O=C([O-])c1ccc(-c2cccc(Br)c2)nc1/C=C/c1cccnc1 ZINC000095946724 208242573 /nfs/dbraw/zinc/24/25/73/208242573.db2.gz TXUUABHHKSYIHO-SOFGYWHQSA-N -1 0 381.229 4.775 10 0 GJAERM C[C@H]1CCc2c(sc(NC(=O)/C=C/c3ccc(Cl)cc3)c2C(=O)[O-])C1 ZINC000020333878 221481918 /nfs/dbraw/zinc/48/19/18/221481918.db2.gz LSYBRMQLUUXTFM-NKLKJHRZSA-N -1 0 375.877 4.876 10 0 GJAERM CCCC[C@H](CC)Cn1c(=O)c2cc(Cl)ccc2nc1SCCC(=O)[O-] ZINC000073660228 521181579 /nfs/dbraw/zinc/18/15/79/521181579.db2.gz IQRPOWJUYBHOPF-ZDUSSCGKSA-N -1 0 396.940 4.833 10 0 GJAERM CCCCC[C@@H](/C=C/[C@H]1[C@H](OC)CC(=O)[C@@H]1C/C=C\CCCC(=O)[O-])OC ZINC000003915904 560191336 /nfs/dbraw/zinc/19/13/36/560191336.db2.gz MXDQOCKVVLKVJS-QKIVIXBWSA-N -1 0 380.525 4.559 10 0 in-vitro GJAERM O=C([O-])[C@@H]1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)[C@@H]2CCC[C@H]21 ZINC000725240734 570995192 /nfs/dbraw/zinc/99/51/92/570995192.db2.gz ZKIPYTLYMXPBEN-TUNNFDKTSA-N -1 0 391.467 4.511 10 0 GJAERM CC1(C)CC[C@@](CNC(=O)OCC2c3ccccc3-c3ccccc32)(C(=O)[O-])C1 ZINC000725243970 571016023 /nfs/dbraw/zinc/01/60/23/571016023.db2.gz BZELSXBUEMFCJQ-XMMPIXPASA-N -1 0 393.483 4.806 10 0 GJAERM CC(C)C[C@H]1c2c([O-])c(C=O)c(O)c(C=O)c2O[C@]2(C)C=C[C@@H](C(C)C)C[C@H]12 ZINC000004098421 571686036 /nfs/dbraw/zinc/68/60/36/571686036.db2.gz GCAXPYWXIWWHHT-GYUQRCGZSA-N -1 0 386.488 4.852 10 0 endogenous,in-man GJAERM Cc1cc(C)cc(C(=O)N2C[C@H](C(=O)[O-])[C@H](c3ccccc3)[C@H]2c2ccccc2)c1 ZINC000255970894 212138549 /nfs/dbraw/zinc/13/85/49/212138549.db2.gz FBAAYWQKCCKEHN-KMDXXIMOSA-N -1 0 399.490 4.985 10 0 GJAERM CCC[C@@H](CC(=O)[O-])c1c2c(c(O)c3c1O[C@H](C)[C@@H](C)C3=O)C=CC(C)(C)O2 ZINC000014557638 207023844 /nfs/dbraw/zinc/02/38/44/207023844.db2.gz JZWLSXINEVHWEP-UPJWGTAASA-N -1 0 388.460 4.535 10 0 biogenic GJAERM CCCCC(C)(C)C(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)[O-] ZINC000022061903 207246736 /nfs/dbraw/zinc/24/67/36/207246736.db2.gz BODKCFIJDQGFGS-ZHALLVOQSA-N -1 0 382.541 4.543 10 0 in-vitro GJAERM O=C([O-])c1cn(-c2ccc(Cl)cc2)nc1-c1ccc(Br)s1 ZINC000038002111 207251213 /nfs/dbraw/zinc/25/12/13/207251213.db2.gz BHTFJOLMHDMTPU-UHFFFAOYSA-N -1 0 383.654 4.715 10 0 GJAERM O=C([O-])COc1cc(-c2ccccc2)nc(Nc2ccc(Cl)cc2Cl)n1 ZINC000073702559 222271103 /nfs/dbraw/zinc/27/11/03/222271103.db2.gz DXXHVGIREPVTRY-UHFFFAOYSA-N -1 0 390.226 4.657 10 0 GJAERM COc1ccc(-c2nc(Oc3ccc(C(=O)[O-])cc3)cc(-c3ccccn3)n2)cc1 ZINC000073682506 523223340 /nfs/dbraw/zinc/22/33/40/523223340.db2.gz PLKDBILWZRCIAY-UHFFFAOYSA-N -1 0 399.406 4.705 10 0 GJAERM Cc1cccc(-c2cc(OCC(=O)[O-])nc(Nc3c(C)cc(C)cc3C)n2)c1 ZINC000073697563 524108529 /nfs/dbraw/zinc/10/85/29/524108529.db2.gz IHMLLGVZBITFKA-UHFFFAOYSA-N -1 0 377.444 4.584 10 0 GJAERM O=C([O-])[C@H]1CCCCN1c1cc(-c2ccccc2)nc(-c2cccc(Cl)c2)n1 ZINC000073679548 526320064 /nfs/dbraw/zinc/32/00/64/526320064.db2.gz TUEOTIXMUNLIRO-LJQANCHMSA-N -1 0 393.874 4.908 10 0 GJAERM O=C([O-])Cc1ccc2c(c1)N(C(=O)OCC1c3ccccc3-c3ccccc31)CC2 ZINC000725240524 570974479 /nfs/dbraw/zinc/97/44/79/570974479.db2.gz LFSVYAWAZRKHSR-UHFFFAOYSA-N -1 0 399.446 4.625 10 0 GJAERM C[C@@H]1CCC[C@@](CNC(=O)OCC2c3ccccc3-c3ccccc32)(C(=O)[O-])C1 ZINC000725244946 571036361 /nfs/dbraw/zinc/03/63/61/571036361.db2.gz OGRVBGGXVOQLQG-VOIUYBSRSA-N -1 0 393.483 4.806 10 0 GJAERM C[C@H]1CCC[C@@](CNC(=O)OCC2c3ccccc3-c3ccccc32)(C(=O)[O-])C1 ZINC000725244945 571036494 /nfs/dbraw/zinc/03/64/94/571036494.db2.gz OGRVBGGXVOQLQG-UPCLLVRISA-N -1 0 393.483 4.806 10 0 GJAERM C[C@@H]1CCC[C@](CNC(=O)OCC2c3ccccc3-c3ccccc32)(C(=O)[O-])C1 ZINC000725244943 571036612 /nfs/dbraw/zinc/03/66/12/571036612.db2.gz OGRVBGGXVOQLQG-GYCJOSAFSA-N -1 0 393.483 4.806 10 0 GJAERM Cc1nn(CC(=O)[O-])c2nc(-c3ccc(C(C)C)cc3)cc(C(F)(F)F)c12 ZINC000020349739 207189123 /nfs/dbraw/zinc/18/91/23/207189123.db2.gz BMANRQGOSGEWCQ-UHFFFAOYSA-N -1 0 377.366 4.634 10 0 GJAERM CCCC[C@@H](CC)COC(=O)N(CCS(=O)(=O)[O-])C[C@H](CC)CCCC ZINC000005821755 220900754 /nfs/dbraw/zinc/90/07/54/220900754.db2.gz SKGWNZVJQSBJEX-QZTJIDSGSA-N -1 0 393.590 4.746 10 0 GJAERM CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3cccc(F)c3)c2C(=O)[O-])C1 ZINC000020335215 221481520 /nfs/dbraw/zinc/48/15/20/221481520.db2.gz PBWAGWRTLIDFSO-LBPRGKRZSA-N -1 0 375.465 4.989 10 0 GJAERM CCCCC/C=C\C/C=C\C/C=C/C/C=C\CCCC(=O)N[C@@H](CO)C(=O)[O-] ZINC000169364738 517552448 /nfs/dbraw/zinc/55/24/48/517552448.db2.gz FQUVPTVNRMUOPO-MVZFPPPXSA-N -1 0 391.552 4.694 10 0 GJAERM O=C([O-])c1cccc(Nc2cc(-c3ccccn3)nc(-c3ccccc3F)n2)c1 ZINC000073683593 526392940 /nfs/dbraw/zinc/39/29/40/526392940.db2.gz LPROEIONCVPAKN-UHFFFAOYSA-N -1 0 386.386 4.787 10 0 GJAERM O=C([O-])C1[C@H](c2ccccc2)C(C(=O)OC2CCCCC2)[C@H]1c1ccccc1 ZINC000006680333 570487660 /nfs/dbraw/zinc/48/76/60/570487660.db2.gz KVRPLCLCJWQZCI-PHZLKFDYSA-N -1 0 378.468 4.761 10 0 GJAERM CC(C)c1ccc2c(c1)CC[C@@H]1[C@@]2(C)CCC[C@]1(C)CNC(=O)/C=C/C(=O)[O-] ZINC000169554235 570781951 /nfs/dbraw/zinc/78/19/51/570781951.db2.gz FOVDKVLUIXQBIW-BGNSBHFASA-N -1 0 383.532 4.577 10 0 GJAERM C[C@@H](CC1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1)C(=O)[O-] ZINC000725240555 570974346 /nfs/dbraw/zinc/97/43/46/570974346.db2.gz NOVTVQATXMWUPE-INIZCTEOSA-N -1 0 393.483 4.758 10 0 GJAERM C[C@H]1CC(C(=O)[O-])C[C@H](C)N1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000725240645 570994875 /nfs/dbraw/zinc/99/48/75/570994875.db2.gz SZWHDEBRAXHKOF-GJZGRUSLSA-N -1 0 379.456 4.509 10 0 GJAERM C[C@@H]1CC[C@H](C(=O)[O-])N(C(=O)OCC2c3ccccc3-c3ccccc32)[C@H]1C ZINC000725240699 570994962 /nfs/dbraw/zinc/99/49/62/570994962.db2.gz XFDGPJLTKSAWNZ-LRAJWGHMSA-N -1 0 379.456 4.509 10 0 GJAERM O=C([O-])[C@H]1CC[C@@H](C2CCC2)N1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000725240738 570995310 /nfs/dbraw/zinc/99/53/10/570995310.db2.gz ZSQUFJSCXNVOTL-FCHUYYIVSA-N -1 0 391.467 4.653 10 0 GJAERM CCCCC(=O)Nc1ccc(N2CC[C@@H](c3cccc(C)c3)C2)cc1C(=O)[O-] ZINC000064588921 222075053 /nfs/dbraw/zinc/07/50/53/222075053.db2.gz BEJWRVHJBYKMDF-GOSISDBHSA-N -1 0 380.488 4.816 10 0 GJAERM O=C([O-])[C@H](CNC(=O)OCC1c2ccccc2-c2ccccc21)CC1CCCC1 ZINC000095750698 222359967 /nfs/dbraw/zinc/35/99/67/222359967.db2.gz WXNYJDNUTCXJOH-KRWDZBQOSA-N -1 0 393.483 4.806 10 0 GJAERM CC[C@@](C)(C(=O)[O-])N(CC1CC1)C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000725240516 570974271 /nfs/dbraw/zinc/97/42/71/570974271.db2.gz KNWBGXNDDZYAFC-DEOSSOPVSA-N -1 0 393.483 4.901 10 0 GJAERM C[C@H]1CCC[C@](CNC(=O)OCC2c3ccccc3-c3ccccc32)(C(=O)[O-])C1 ZINC000725244940 571035959 /nfs/dbraw/zinc/03/59/59/571035959.db2.gz OGRVBGGXVOQLQG-FYSMJZIKSA-N -1 0 393.483 4.806 10 0 GJAERM Cc1cccc(OCC(=O)Nc2scc(-c3ccccc3)c2C(=O)[O-])c1C ZINC000020334043 207187876 /nfs/dbraw/zinc/18/78/76/207187876.db2.gz MAMXNRFFWYYKCV-UHFFFAOYSA-N -1 0 381.453 4.748 10 0 GJAERM CCc1sc2ncnc(N3CCC[C@H](C(=O)[O-])C3)c2c1-c1ccc(C)cc1 ZINC000020318904 207187908 /nfs/dbraw/zinc/18/79/08/207187908.db2.gz PNXAKDIREKFZPB-HNNXBMFYSA-N -1 0 381.501 4.530 10 0 GJAERM COc1cccc(C(=O)Nc2sc(C)c(-c3ccc(C)cc3)c2C(=O)[O-])c1 ZINC000020334563 207188551 /nfs/dbraw/zinc/18/85/51/207188551.db2.gz OMIAPGKZTDFKME-UHFFFAOYSA-N -1 0 381.453 4.991 10 0 GJAERM C[C@H](Oc1ccc(Oc2ccc3ccc(Br)cc3n2)cc1)C(=O)[O-] ZINC000026837672 207319331 /nfs/dbraw/zinc/31/93/31/207319331.db2.gz CIINOWXZLVATIR-NSHDSACASA-N -1 0 388.217 4.642 10 0 GJAERM COc1ccc(-c2nc(Oc3ccc(C(=O)[O-])cc3)cc(-c3ccncc3)n2)cc1 ZINC000073682500 523223437 /nfs/dbraw/zinc/22/34/37/523223437.db2.gz IUNYPDNYSAPUBA-UHFFFAOYSA-N -1 0 399.406 4.705 10 0 GJAERM O=C([O-])[C@@H]1CCCN(c2cc(-c3ccccc3)nc(-c3ccc(Cl)cc3)n2)C1 ZINC000073680778 526272617 /nfs/dbraw/zinc/27/26/17/526272617.db2.gz TUHYFEBYKMDDAJ-QGZVFWFLSA-N -1 0 393.874 4.765 10 0 GJAERM O=C([O-])CCSc1nc2ccc(Cl)cc2c(=O)n1C1CCCCCC1 ZINC000073660267 527593612 /nfs/dbraw/zinc/59/36/12/527593612.db2.gz SVEOHLVELAMIOU-UHFFFAOYSA-N -1 0 380.897 4.512 10 0 GJAERM O=C([O-])[C@@H]1CCCN(C(=O)OCC2c3ccccc3-c3ccccc32)[C@@H]1C1CC1 ZINC000725240554 570974369 /nfs/dbraw/zinc/97/43/69/570974369.db2.gz NHYLDLADXIBQLC-IFMALSPDSA-N -1 0 391.467 4.511 10 0 GJAERM CC1(C)CCN(C(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)[O-])C1 ZINC000725240526 570974561 /nfs/dbraw/zinc/97/45/61/570974561.db2.gz LQVIOMMFCUWSGV-FQEVSTJZSA-N -1 0 379.456 4.511 10 0 GJAERM C[C@@H]1CC[C@@H](C(=O)[O-])N(C(=O)OCC2c3ccccc3-c3ccccc32)[C@@H]1C ZINC000725240700 570994914 /nfs/dbraw/zinc/99/49/14/570994914.db2.gz XFDGPJLTKSAWNZ-PZPWOCDFSA-N -1 0 379.456 4.509 10 0 GJAERM C[C@@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C ZINC000118917585 208465081 /nfs/dbraw/zinc/46/50/81/208465081.db2.gz CVNYHSDFZXHMMJ-VXMRUNBMSA-N -1 0 390.564 4.686 10 0 GJAERM CC(C)(C)[C@H]1CCc2c(sc3ncnc(NCCCCCC(=O)[O-])c32)C1 ZINC000020314435 221481778 /nfs/dbraw/zinc/48/17/78/221481778.db2.gz QAOAUOUWYYWIBW-ZDUSSCGKSA-N -1 0 375.538 4.899 10 0 GJAERM O=C([O-])[C@H]1CCCCN1c1cc(-c2ccccc2)nc(-c2ccc(Cl)cc2)n1 ZINC000073679758 526320304 /nfs/dbraw/zinc/32/03/04/526320304.db2.gz XEQCIIWPTBZUJX-LJQANCHMSA-N -1 0 393.874 4.908 10 0 GJAERM O=C([O-])[C@H]1CCCN(c2cc(-c3ccccc3)nc(-c3cccc(Cl)c3)n2)C1 ZINC000073680523 526323842 /nfs/dbraw/zinc/32/38/42/526323842.db2.gz FBNSFFZEIMKHNG-KRWDZBQOSA-N -1 0 393.874 4.765 10 0 GJAERM O=C([O-])c1ccc(Oc2cc(-c3cccnc3)nc(-c3ccccc3F)n2)cc1 ZINC000073682441 526381503 /nfs/dbraw/zinc/38/15/03/526381503.db2.gz IOUFHJCUUXGLHF-UHFFFAOYSA-N -1 0 387.370 4.835 10 0 GJAERM O=C([O-])c1cccc(Nc2cc(-c3cccnc3)nc(-c3ccc(F)cc3)n2)c1 ZINC000073683790 526393188 /nfs/dbraw/zinc/39/31/88/526393188.db2.gz JCJBUSUZQXLYSV-UHFFFAOYSA-N -1 0 386.386 4.787 10 0 GJAERM O=C([O-])C1CCN(c2cc(-c3ccccc3)nc(-c3ccc(Cl)cc3)n2)CC1 ZINC000073681947 527565953 /nfs/dbraw/zinc/56/59/53/527565953.db2.gz MSCZMHGURFYEHL-UHFFFAOYSA-N -1 0 393.874 4.765 10 0 GJAERM O=C([O-])CSc1nc2ccc(Cl)cc2c(=O)n1C1CCCCCCC1 ZINC000073660514 527623411 /nfs/dbraw/zinc/62/34/11/527623411.db2.gz KKUJXIPOADACAA-UHFFFAOYSA-N -1 0 380.897 4.512 10 0 GJAERM Cc1ccc2c(c1)N(C(=O)OCC1c3ccccc3-c3ccccc31)C[C@H]2C(=O)[O-] ZINC000669372305 570372319 /nfs/dbraw/zinc/37/23/19/570372319.db2.gz MZTVAIQGXAWOLL-OAQYLSRUSA-N -1 0 399.446 4.932 10 0 GJAERM O=C([O-])C1[C@@H](c2ccccc2)C(C(=O)OC2CCCCC2)[C@@H]1c1ccccc1 ZINC000006680334 570487620 /nfs/dbraw/zinc/48/76/20/570487620.db2.gz KVRPLCLCJWQZCI-JTVPBKEVSA-N -1 0 378.468 4.761 10 0 GJAERM CC(C)CC[C@@H](CC(=O)[O-])NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000675079144 570911649 /nfs/dbraw/zinc/91/16/49/570911649.db2.gz PVLMEYVRKZRPLB-INIZCTEOSA-N -1 0 381.472 4.805 10 0 GJAERM CC[C@](C)(C(=O)[O-])N(CC1CC1)C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000725240517 570974416 /nfs/dbraw/zinc/97/44/16/570974416.db2.gz KNWBGXNDDZYAFC-XMMPIXPASA-N -1 0 393.483 4.901 10 0 GJAERM C[C@@H]1CC[C@H](C(=O)[O-])N(C(=O)OCC2c3ccccc3-c3ccccc32)[C@@H]1C ZINC000725240701 570994351 /nfs/dbraw/zinc/99/43/51/570994351.db2.gz XFDGPJLTKSAWNZ-VTJXTGGHSA-N -1 0 379.456 4.509 10 0 GJAERM Cc1nc2scc(-c3ccccc3)c2c(Nc2ccc(C(=O)[O-])c(O)c2)n1 ZINC000020326857 207188038 /nfs/dbraw/zinc/18/80/38/207188038.db2.gz KFIJRWAUJKGFPK-UHFFFAOYSA-N -1 0 377.425 4.814 10 0 GJAERM COc1ccc(Nc2nc(Nc3ccc(C(=O)[O-])cc3)nc3ccccc32)cc1 ZINC000072261033 207989424 /nfs/dbraw/zinc/98/94/24/207989424.db2.gz ZXXCRMIEJSNRNP-UHFFFAOYSA-N -1 0 386.411 4.824 10 0 GJAERM CC(C)c1ccc([C@@H]2c3c(-c4ccco4)n[n-]c3C(=O)N2c2nccs2)cc1 ZINC000096336427 208308646 /nfs/dbraw/zinc/30/86/46/208308646.db2.gz UBHQSICOLIPCFR-LJQANCHMSA-N -1 0 390.468 4.999 10 0 GJAERM O=C([O-])c1ccc(CSc2nc3cccnc3n2Cc2ccc(F)cc2)cc1 ZINC000006751077 220958574 /nfs/dbraw/zinc/95/85/74/220958574.db2.gz FREIZWJTORMNIN-UHFFFAOYSA-N -1 0 393.443 4.609 10 0 GJAERM Cc1ccc([C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])cc1 ZINC000044198371 221950721 /nfs/dbraw/zinc/95/07/21/221950721.db2.gz GGSOFZYQSWSVTA-JOCHJYFZSA-N -1 0 387.435 4.659 10 0 GJAERM COc1ccc(Nc2nc(Nc3cccc(C(=O)[O-])c3)nc3ccccc32)cc1 ZINC000072261031 222218057 /nfs/dbraw/zinc/21/80/57/222218057.db2.gz BNCBBWLBRNTDPJ-UHFFFAOYSA-N -1 0 386.411 4.824 10 0 GJAERM O=C([O-])c1ccc(Nc2cc(-c3cccnc3)nc(-c3cccc(F)c3)n2)cc1 ZINC000073683147 526379954 /nfs/dbraw/zinc/37/99/54/526379954.db2.gz VOQUGBJZXRJWQG-UHFFFAOYSA-N -1 0 386.386 4.787 10 0 GJAERM O=C([O-])[C@H]1c2ccccc2C(=O)N(Cc2ccccc2)[C@@H]1c1c[nH]c2ccccc21 ZINC000033413906 570526635 /nfs/dbraw/zinc/52/66/35/570526635.db2.gz YQRUBFRLAVQSHI-XZOQPEGZSA-N -1 0 396.446 4.733 10 0 GJAERM O=C([O-])c1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)ccc1F ZINC000071084634 570616524 /nfs/dbraw/zinc/61/65/24/570616524.db2.gz BNYGAHXKRAPKLL-UHFFFAOYSA-N -1 0 377.371 4.885 10 0 GJAERM O=C([O-])[C@]12CN(C(=O)OCC3c4ccccc4-c4ccccc43)C[C@H]1CCCC2 ZINC000715851952 570622971 /nfs/dbraw/zinc/62/29/71/570622971.db2.gz SQXAMZGYCSFLRF-VOIUYBSRSA-N -1 0 391.467 4.512 10 0 GJAERM C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(=O)[O-])cc1 ZINC000224114524 570933234 /nfs/dbraw/zinc/93/32/34/570933234.db2.gz SKEUZSHHVSBCBZ-HNNXBMFYSA-N -1 0 387.435 4.985 10 0 GJAERM C[C@H](CC1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1)C(=O)[O-] ZINC000725240556 570974548 /nfs/dbraw/zinc/97/45/48/570974548.db2.gz NOVTVQATXMWUPE-MRXNPFEDSA-N -1 0 393.483 4.758 10 0 GJAERM C[C@@H]1C[C@H](C)N(C(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)[O-])C1 ZINC000725242775 571000047 /nfs/dbraw/zinc/00/00/47/571000047.db2.gz YBNUXNLIGRMRGG-WIEQDCTASA-N -1 0 379.456 4.509 10 0 GJAERM C[C@@H](CCC(=O)[O-])[C@@H]1CC[C@@H]2[C@H]3C(=O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000256412787 222745470 /nfs/dbraw/zinc/74/54/70/222745470.db2.gz DXOCDBGWDZAYRQ-CRYDYPOVSA-N -1 0 390.564 4.686 10 0 GJAERM CCCOc1ccc(-c2cc(C(=O)[O-])c3cccc(OC)c3n2)cc1OCC ZINC000004227746 206508742 /nfs/dbraw/zinc/50/87/42/206508742.db2.gz PUHQTTXFLRWGOK-UHFFFAOYSA-N -1 0 381.428 4.796 10 0 GJAERM CCCCCC[C@H](C)/C=C(C)/C=C/C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000014824943 207028785 /nfs/dbraw/zinc/02/87/85/207028785.db2.gz TVFBRUKGDMJDMC-WRWVZVIPSA-N -1 0 387.520 4.613 10 0 GJAERM Cc1ccc(-c2cc(OCC(=O)[O-])nc(Nc3ccc(C)cc3Cl)n2)cc1 ZINC000073704487 207550911 /nfs/dbraw/zinc/55/09/11/207550911.db2.gz KNTYFQCUYSYHRT-UHFFFAOYSA-N -1 0 383.835 4.621 10 0 GJAERM CC(C)CCOc1c(Br)cc(CCC(=O)[O-])cc1Br ZINC000013643208 221278277 /nfs/dbraw/zinc/27/82/77/221278277.db2.gz ODAODKMSZRASPS-UHFFFAOYSA-N -1 0 394.103 4.654 10 0 GJAERM O=C([O-])c1ccc(Oc2cc(-c3cccnc3)nc(-c3cccc(F)c3)n2)cc1 ZINC000073682380 526381862 /nfs/dbraw/zinc/38/18/62/526381862.db2.gz POUSXZFFFRKEPL-UHFFFAOYSA-N -1 0 387.370 4.835 10 0 GJAERM CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CNC(=O)/C=C/C(=O)[O-])CCC[C@]21C ZINC000004377042 570372241 /nfs/dbraw/zinc/37/22/41/570372241.db2.gz FOVDKVLUIXQBIW-KQSBXGFPSA-N -1 0 383.532 4.577 10 0 GJAERM O=C([O-])[C@H]1CC[C@H](C2CCC2)N1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000725240739 570995242 /nfs/dbraw/zinc/99/52/42/570995242.db2.gz ZSQUFJSCXNVOTL-FGZHOGPDSA-N -1 0 391.467 4.653 10 0 GJAERM