smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCc1cc(C2CCC(O)CC2)ccc1OCCCOc1cccc([C@@H]2OC(=O)NC2=O)c1 ZINC000013553670 562973446 /nfs/dbraw/zinc/97/34/46/562973446.db2.gz OPQJUFLWHVVYLE-OSHJFMDRSA-N 0 2 467.562 4.813 1 0 JJAFLN Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1COc1cccc(/C=C/[C@@H](C)n2oc(=O)[nH]c2=O)c1 ZINC000013558133 562974195 /nfs/dbraw/zinc/97/41/95/562974195.db2.gz YJTVOCPDLIPFMZ-PSKZRQQASA-N 0 2 487.434 4.965 1 0 JJAFLN CCCCc1[nH+]c2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nnnn2C)cc1 ZINC000013828081 562998949 /nfs/dbraw/zinc/99/89/49/562998949.db2.gz WFUYLNHWUYWMHN-UHFFFAOYSA-N 0 2 466.545 4.983 1 0 JJAFLN CSc1cccc(-c2nc(CCOc3ccc(C[C@@H]4SC(=O)NC4=O)cc3)c(C)o2)c1 ZINC000026576901 563030708 /nfs/dbraw/zinc/03/07/08/563030708.db2.gz IMMIUMBBAGRLIC-FQEVSTJZSA-N 0 2 454.573 4.888 1 0 JJAFLN C[N@H+](Cc1n[nH]c(=O)[n-]1)[C@H](COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1 ZINC000027640365 563047996 /nfs/dbraw/zinc/04/79/96/563047996.db2.gz IEMQDTNVDLFVMI-QGZVFWFLSA-N 0 2 474.405 4.526 1 0 JJAFLN C[N@@H+](Cc1n[nH]c(=O)[n-]1)[C@H](COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1 ZINC000027640365 563047997 /nfs/dbraw/zinc/04/79/97/563047997.db2.gz IEMQDTNVDLFVMI-QGZVFWFLSA-N 0 2 474.405 4.526 1 0 JJAFLN COc1ccccc1Sc1ccc(-c2cc[nH+]c(N3C[C@H](O)C[C@H]3C(=O)[O-])c2)cc1C(F)(F)F ZINC000028349146 563060958 /nfs/dbraw/zinc/06/09/58/563060958.db2.gz HQRUSYULBHQARY-AEFFLSMTSA-N 0 2 490.503 4.951 1 0 JJAFLN C/C(=C\Cn1oc(=O)[nH]c1=O)c1ccc(OCc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)cc1 ZINC000013558124 562974201 /nfs/dbraw/zinc/97/42/01/562974201.db2.gz FVSXNRBACMJALL-SDNWHVSQSA-N 0 2 487.434 4.794 1 0 JJAFLN CC(C)[C@H](c1cccc(NS(=O)(=O)c2cccnc2)c1)c1c(O)c2c(oc1=O)CCCCCC2 ZINC000013761724 562990164 /nfs/dbraw/zinc/99/01/64/562990164.db2.gz LBHDTSVRSHXIQX-HSZRJFAPSA-N 0 2 482.602 4.988 1 0 JJAFLN CCCCc1[nH+]c2c(cccc2C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013828060 562998909 /nfs/dbraw/zinc/99/89/09/562998909.db2.gz SHEKOSPDZMKNMK-UHFFFAOYSA-N 0 2 452.518 4.973 1 0 JJAFLN CCCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1nc(C)[nH+]cc1C(=O)[O-] ZINC000013832795 563000047 /nfs/dbraw/zinc/00/00/47/563000047.db2.gz AVAOZIOTPYKTPP-UHFFFAOYSA-N 0 2 457.538 4.527 1 0 JJAFLN CCCc1c(OC[C@H](O)COc2ccc(C[C@H]3SC(=O)NC3=O)cc2)ccc(Cl)c1Cl ZINC000027201707 563041422 /nfs/dbraw/zinc/04/14/22/563041422.db2.gz KFZLOMSRDLLOCK-AUUYWEPGSA-N 0 2 484.401 4.659 1 0 JJAFLN CC(=O)Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(COc1ccc(C[C@@H]3SC(=O)NC3=O)cc1)O2 ZINC000027425128 563043850 /nfs/dbraw/zinc/04/38/50/563043850.db2.gz WBOOERRGGVUMFH-LVXARBLLSA-N 0 2 483.586 4.594 1 0 JJAFLN C[N@H+](Cc1nnn[n-]1)[C@H](COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1 ZINC000027638139 563047927 /nfs/dbraw/zinc/04/79/27/563047927.db2.gz HKEDNGJQBGWNSF-QGZVFWFLSA-N 0 2 459.394 4.627 1 0 JJAFLN C[N@@H+](Cc1nnn[n-]1)[C@H](COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1 ZINC000027638139 563047928 /nfs/dbraw/zinc/04/79/28/563047928.db2.gz HKEDNGJQBGWNSF-QGZVFWFLSA-N 0 2 459.394 4.627 1 0 JJAFLN CC(C)CCn1c2ccccc2[nH+]c1Cn1c2ccccc2n(Cc2ccccc2C(=O)[O-])c1=O ZINC000028569620 563070489 /nfs/dbraw/zinc/07/04/89/563070489.db2.gz JDGHYRMGWWQEDW-UHFFFAOYSA-N 0 2 468.557 4.994 1 0 JJAFLN CCCc1cc(C2CCOCC2)ccc1OCCCOc1cccc([C@@H]2OC(=O)NC2=O)c1 ZINC000003972024 562931220 /nfs/dbraw/zinc/93/12/20/562931220.db2.gz IWNZFRIMIJVODM-DEOSSOPVSA-N 0 2 453.535 4.689 1 0 JJAFLN O=C([O-])[C@@H]1Cc2c([nH+]cn2Cc2cccc(Cl)c2)CN1C(=O)C(c1ccccc1)c1ccccc1 ZINC000013446883 562964335 /nfs/dbraw/zinc/96/43/35/562964335.db2.gz MLBHKWAAOZTORG-VWLOTQADSA-N 0 2 485.971 4.755 1 0 JJAFLN Cc1noc([N-]S(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2Cn2cc[nH+]c2)c1C ZINC000013492882 562970083 /nfs/dbraw/zinc/97/00/83/562970083.db2.gz KAIWKTKPOCNWMM-UHFFFAOYSA-N 0 2 475.530 4.659 1 0 JJAFLN C/C(=C\Cn1oc(=O)[nH]c1=O)c1cccc(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1 ZINC000013558168 562974243 /nfs/dbraw/zinc/97/42/43/562974243.db2.gz SXVQTFJOJPTOJT-LFYBBSHMSA-N 0 2 474.357 4.850 1 0 JJAFLN CC[C@H](c1cccc(C(=O)NCc2nc3ccccc3[nH]2)c1)C1C(=O)Oc2ccccc2C1=O ZINC000013743247 562987764 /nfs/dbraw/zinc/98/77/64/562987764.db2.gz NWHRJTJLEVCKHR-GOSISDBHSA-N 0 2 453.498 4.847 1 0 JJAFLN CC(C)[C@@H](c1cccc(NS(=O)(=O)c2cccnc2)c1)c1c(O)c2c(oc1=O)CCCCCC2 ZINC000013761723 562990132 /nfs/dbraw/zinc/99/01/32/562990132.db2.gz LBHDTSVRSHXIQX-QHCPKHFHSA-N 0 2 482.602 4.988 1 0 JJAFLN O=C([O-])C[C@@H](CC1CCN(C(=O)CCc2ccc3c([nH+]2)NCCC3)CC1)c1cnc2ccccc2c1 ZINC000013975810 563004914 /nfs/dbraw/zinc/00/49/14/563004914.db2.gz BZPNVJGCQPADST-HSZRJFAPSA-N 0 2 486.616 4.808 1 0 JJAFLN COc1cc(O)c(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2[C@H](O)C=C(C)C)cc1O ZINC000014641706 563006088 /nfs/dbraw/zinc/00/60/88/563006088.db2.gz KAWAJORUQDJNLV-LJQANCHMSA-N 0 2 468.502 4.799 1 0 JJAFLN COc1cc(O)c(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2[C@@H](O)C=C(C)C)cc1O ZINC000014641703 563006094 /nfs/dbraw/zinc/00/60/94/563006094.db2.gz KAWAJORUQDJNLV-IBGZPJMESA-N 0 2 468.502 4.799 1 0 JJAFLN CN(C[C@@H](Oc1ccc(C[C@@H]2SC(=O)NC2=O)cc1)c1ccccc1)c1nc2ccccc2o1 ZINC000027311019 563042536 /nfs/dbraw/zinc/04/25/36/563042536.db2.gz YZCFQGJWMZCZCY-PKTZIBPZSA-N 0 2 473.554 4.978 1 0 JJAFLN Cc1noc(NS(=O)(=O)c2sccc2/C=C/c2cc3c(cc2C)OCO3)c1Br ZINC000028090266 563055622 /nfs/dbraw/zinc/05/56/22/563055622.db2.gz NNAQTUFNGOEBBT-ONEGZZNKSA-N 0 2 483.365 4.815 1 0 JJAFLN C[C@]([NH3+])(CO[P@@](=O)([O-])O)C(=O)Nc1ccc(OCCCCc2ccc(-c3ccccc3)cc2)cc1 ZINC000040897332 563154088 /nfs/dbraw/zinc/15/40/88/563154088.db2.gz XGFCNYXSOCFJIR-SANMLTNESA-N 0 2 498.516 4.521 1 0 JJAFLN C[C@]([NH3+])(CO[P@](=O)([O-])O)C(=O)Nc1ccc(OCCCCc2ccc(-c3ccccc3)cc2)cc1 ZINC000040897332 563154090 /nfs/dbraw/zinc/15/40/90/563154090.db2.gz XGFCNYXSOCFJIR-SANMLTNESA-N 0 2 498.516 4.521 1 0 JJAFLN O=C(Nc1[nH][nH]c(=O)c1NC(=O)c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1 ZINC000045337436 563190499 /nfs/dbraw/zinc/19/04/99/563190499.db2.gz LHSKQQFNZLTRRK-UHFFFAOYSA-N 0 2 458.318 4.658 1 0 JJAFLN COc1c(O)c2c(=O)cc(O)cc-2oc1-c1ccc(O)c2c1C[C@@H]1C(C)(C)CC=C[C@]1(C)O2 ZINC000014825074 560226988 /nfs/dbraw/zinc/22/69/88/560226988.db2.gz NOXOLBDOTGSZPB-BCHFMIIMSA-N 0 2 450.487 4.881 1 0 biogenic,in-vitro JJAFLN COc1c(=O)c2c(O)cc(O)cc2oc1-c1ccc(O)c2c1C[C@@H]1C(C)(C)CC=C[C@]1(C)O2 ZINC000014825074 560226989 /nfs/dbraw/zinc/22/69/89/560226989.db2.gz NOXOLBDOTGSZPB-BCHFMIIMSA-N 0 2 450.487 4.881 1 0 biogenic,in-vitro JJAFLN C/C(=C\Cn1oc(=O)[nH]c1=O)c1cccc(OCc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)c1 ZINC000013558122 562974199 /nfs/dbraw/zinc/97/41/99/562974199.db2.gz GFWCNBHTRJCSMJ-GXDHUFHOSA-N 0 2 487.434 4.794 1 0 JJAFLN CCCCc1[nH+]cc(C=C2C(=O)NC(=O)N2Cc2ccccc2)n1Cc1ccc(C(=O)[O-])cc1 ZINC000013743406 562987769 /nfs/dbraw/zinc/98/77/69/562987769.db2.gz JVGDBLGTHRLTPK-HMAPJEAMSA-N 0 2 458.518 4.905 1 0 JJAFLN CCCCc1[nH+]c2cc(C(=O)[O-])ccc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013828063 562998917 /nfs/dbraw/zinc/99/89/17/562998917.db2.gz YLHJBOGUWMTURD-UHFFFAOYSA-N 0 2 452.518 4.973 1 0 JJAFLN O=C([O-])[C@H](OCCN1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1)c1ccccc1 ZINC000026644232 563031653 /nfs/dbraw/zinc/03/16/53/563031653.db2.gz PQAPWPWSTXNXTL-CLJLJLNGSA-N 0 2 464.993 4.890 1 0 JJAFLN CCc1[nH+]c2c(n1Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)CCCCC2=CC(=O)[O-] ZINC000029396462 563102210 /nfs/dbraw/zinc/10/22/10/563102210.db2.gz NABOJZGGDUULRT-XDJHFCHBSA-N 0 2 454.534 4.535 1 0 JJAFLN CCCc1[nH+]c2c(n1Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)C(=CC(=O)[O-])CCCC2 ZINC000029397082 563102293 /nfs/dbraw/zinc/10/22/93/563102293.db2.gz UIEHKVJYQXYHLR-CAPFRKAQSA-N 0 2 468.561 4.925 1 0 JJAFLN Cc1oc(-c2cc(C)c(O)c(C)c2)nc1CCC(=O)c1ccc(C[C@H]2SC(=O)NC2=O)cc1 ZINC000029546287 563105925 /nfs/dbraw/zinc/10/59/25/563105925.db2.gz KAXLVZSDNLQDLI-OAQYLSRUSA-N 0 2 464.543 4.682 1 0 JJAFLN CCNc1[nH+]c2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nc(=O)o[nH]2)cc1 ZINC000029555379 563106559 /nfs/dbraw/zinc/10/65/59/563106559.db2.gz NHPIMBXSLCZMKF-UHFFFAOYSA-N 0 2 455.474 4.637 1 0 JJAFLN Cc1cccc(Sc2ccc(-c3ccc(CC[C@]([NH3+])(CO)CO[P@@](=O)([O-])O)cc3)c(F)c2)c1 ZINC000049068212 563200917 /nfs/dbraw/zinc/20/09/17/563200917.db2.gz OXHJCCNQRFGZGH-DEOSSOPVSA-N 0 2 491.521 4.684 1 0 JJAFLN Cc1cccc(Sc2ccc(-c3ccc(CC[C@]([NH3+])(CO)CO[P@](=O)([O-])O)cc3)c(F)c2)c1 ZINC000049068212 563200918 /nfs/dbraw/zinc/20/09/18/563200918.db2.gz OXHJCCNQRFGZGH-DEOSSOPVSA-N 0 2 491.521 4.684 1 0 JJAFLN CC(C)C[C@@H](c1c(O)c(C=O)c(O)c(C=O)c1O)[C@H]1CC[C@@](C)(O)[C@@H]2C[C@H](C(C)(C)O)CC[C@@]12C ZINC000100784295 571841645 /nfs/dbraw/zinc/84/16/45/571841645.db2.gz PXQFFMATXFLUPK-IAOGUTHNSA-N 0 2 490.637 4.913 1 0 endogenous,in-man JJAFLN Cc1sc(N(C)CCOc2ccc(C[C@@H]3SC(=O)NC3=O)cc2)nc1-c1ccccc1 ZINC000003788959 562928051 /nfs/dbraw/zinc/92/80/51/562928051.db2.gz IGJSREGKAKOCGJ-IBGZPJMESA-N 0 2 453.589 4.528 1 0 JJAFLN C/C(=C\Cn1oc(=O)[nH]c1=O)c1ccccc1OCc1nc(-c2ccc(C(F)(F)F)cc2)oc1C ZINC000013558126 562974153 /nfs/dbraw/zinc/97/41/53/562974153.db2.gz MTWRSUVODYRDHY-SDNWHVSQSA-N 0 2 487.434 4.794 1 0 JJAFLN COc1ccc(Cn2c[nH+]c3c2C[C@@H](C(=O)[O-])N(C(=O)[C@@H](c2ccccc2)C2CCCC2)C3)cc1C ZINC000026972745 563038447 /nfs/dbraw/zinc/03/84/47/563038447.db2.gz UXUCAHGKRZXKNY-BDYUSTAISA-N 0 2 487.600 4.560 1 0 JJAFLN Cc1nc(N(C)CCOc2ccc(C[C@H]3SC(=O)NC3=O)cc2)sc1-c1ccccc1 ZINC000027321805 563042785 /nfs/dbraw/zinc/04/27/85/563042785.db2.gz DNUYBQMDVVUOCO-LJQANCHMSA-N 0 2 453.589 4.528 1 0 JJAFLN CC[C@]1(COc2ccc(C[C@H]3SC(=O)NC3=O)cc2)CCc2c(C)c(O)c(C)c(C)c2O1 ZINC000027426553 563043935 /nfs/dbraw/zinc/04/39/35/563043935.db2.gz PBDGWGCGORSKMS-CJFMBICVSA-N 0 2 455.576 4.764 1 0 JJAFLN Cc1c(C)c2c(c(C)c1O)CC[C@](C)(CCOc1ccc(C[C@H]3SC(=O)NC3=O)cc1)O2 ZINC000027426252 563043948 /nfs/dbraw/zinc/04/39/48/563043948.db2.gz JIFNMLAISKSHGU-CJFMBICVSA-N 0 2 455.576 4.764 1 0 JJAFLN O=C([O-])C[C@@H](c1c[nH+]c[nH]1)N(CC1CCCCC1)S(=O)(=O)c1cc(Cl)sc1Cl ZINC000028341024 563060462 /nfs/dbraw/zinc/06/04/62/563060462.db2.gz LXLFVCQNCZMHTO-ZDUSSCGKSA-N 0 2 466.412 4.565 1 0 JJAFLN O=C([O-])C[C@@H](c1c[nH]c[nH+]1)N(CC1CCCCC1)S(=O)(=O)c1cc(Cl)sc1Cl ZINC000028341024 563060463 /nfs/dbraw/zinc/06/04/63/563060463.db2.gz LXLFVCQNCZMHTO-ZDUSSCGKSA-N 0 2 466.412 4.565 1 0 JJAFLN COc1c(C)cc(-c2nc(CCC(=O)c3ccc(C[C@@H]4SC(=O)NC4=O)cc3)c(C)o2)cc1C ZINC000029546538 563105974 /nfs/dbraw/zinc/10/59/74/563105974.db2.gz GGRLGZLDQLPENX-QFIPXVFZSA-N 0 2 478.570 4.985 1 0 JJAFLN COc1c(C)cc(-c2nc(CCC(=O)c3ccc(C[C@H]4SC(=O)NC4=O)cc3)c(C)o2)cc1C ZINC000029546542 563105981 /nfs/dbraw/zinc/10/59/81/563105981.db2.gz GGRLGZLDQLPENX-JOCHJYFZSA-N 0 2 478.570 4.985 1 0 JJAFLN CCCCC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2cc[nH+]c2)cc1 ZINC000036176329 563123276 /nfs/dbraw/zinc/12/32/76/563123276.db2.gz WELAFDZBRULMPT-UHFFFAOYSA-N 0 2 459.637 4.854 1 0 JJAFLN Cn1cc(C(=O)O)c(=O)c2cc(C(F)(F)F)c(N3CCN(c4cccc(C(F)(F)F)c4)CC3)cc21 ZINC000040949570 563159240 /nfs/dbraw/zinc/15/92/40/563159240.db2.gz XDFGBGCMHVEZDL-UHFFFAOYSA-N 0 2 499.411 4.601 1 0 JJAFLN Cc1sc(N(C)CCOc2ccc(C[C@H]3SC(=O)NC3=O)cc2)nc1-c1ccccc1 ZINC000001482438 562920092 /nfs/dbraw/zinc/92/00/92/562920092.db2.gz IGJSREGKAKOCGJ-LJQANCHMSA-N 0 2 453.589 4.528 1 0 JJAFLN CC(C)C[C@H](NC(=O)c1ccc(C[NH2+]Cc2c[nH]cn2)cc1-c1cccc2ccccc21)C(=O)[O-] ZINC000004806251 562933753 /nfs/dbraw/zinc/93/37/53/562933753.db2.gz LQNDTMZXYCNVNE-SANMLTNESA-N 0 2 470.573 4.749 1 0 JJAFLN CN(CCOc1ccc(C[C@H](Nc2ccccc2[C@@H](O)c2ccccc2)C(=O)[O-])cc1)c1cccc[nH+]1 ZINC000012358069 562959557 /nfs/dbraw/zinc/95/95/57/562959557.db2.gz YQQOGGKMMZWNAV-YTMVLYRLSA-N 0 2 497.595 4.786 1 0 JJAFLN Nc1cccc(S(=O)(=O)Nc2cccc([C@@H](c3c(O)c4c(oc3=O)CCCCCC4)C3CC3)c2)c1 ZINC000013761642 562990107 /nfs/dbraw/zinc/99/01/07/562990107.db2.gz AOZZDVARVHBKHM-DEOSSOPVSA-N 0 2 494.613 4.929 1 0 JJAFLN O=C([O-])c1cccc2[nH+]c(N3CCCCC3)n(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c21 ZINC000013832287 562999619 /nfs/dbraw/zinc/99/96/19/562999619.db2.gz JPVMNGNDKFHLJP-UHFFFAOYSA-N 0 2 479.544 4.620 1 0 JJAFLN CSCCc1[nH+]c2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013832278 562999637 /nfs/dbraw/zinc/99/96/37/562999637.db2.gz UTYLQSYFNJVLDL-UHFFFAOYSA-N 0 2 470.558 4.535 1 0 JJAFLN Cn1c(COc2ccc(C[C@H]3SC(=O)NC3=O)cc2)nc2ccc(Sc3ccccc3)nc21 ZINC000026830091 563036195 /nfs/dbraw/zinc/03/61/95/563036195.db2.gz YADFTYIZGLYJJX-LJQANCHMSA-N 0 2 476.583 4.593 1 0 JJAFLN COc1ccc(Cn2c[nH+]c3c2C[C@@H](C(=O)[O-])N(C(=O)[C@H](c2ccccc2)C2CCCC2)C3)cc1C ZINC000026972737 563038440 /nfs/dbraw/zinc/03/84/40/563038440.db2.gz UXUCAHGKRZXKNY-AHKZPQOWSA-N 0 2 487.600 4.560 1 0 JJAFLN CC(C)CCn1c2ccccc2[nH+]c1Cn1c2ccccc2n(Cc2ccc(C(=O)[O-])cc2)c1=O ZINC000028570040 563070555 /nfs/dbraw/zinc/07/05/55/563070555.db2.gz HFNPEXAUVPXGFF-UHFFFAOYSA-N 0 2 468.557 4.994 1 0 JJAFLN COc1ccc(CN(C(=O)C(C)C)c2ncc(C(O)(C(F)(F)F)C(F)(F)F)s2)cc1 ZINC000036184786 563123801 /nfs/dbraw/zinc/12/38/01/563123801.db2.gz ABSRDOYMSUEBQQ-UHFFFAOYSA-N 0 2 456.408 4.653 1 0 JJAFLN C[C@]1(c2cccc3ccccc32)C(=O)N(CCCn2cc[nH+]c2)C(=O)N1Cc1ccc(C(=O)[O-])cc1 ZINC000036330429 563125992 /nfs/dbraw/zinc/12/59/92/563125992.db2.gz ANJRETXSJRSEAS-NDEPHWFRSA-N 0 2 482.540 4.504 1 0 JJAFLN CC(C)C[C@H](NC(=O)c1cc(-c2ccccc2)n(-c2cc[nH+]c3cc(Cl)ccc32)n1)C(=O)[O-] ZINC000040872728 563151493 /nfs/dbraw/zinc/15/14/93/563151493.db2.gz PEGYBOFPNDMHLK-NRFANRHFSA-N 0 2 462.937 4.970 1 0 JJAFLN [NH3+][C@](CO)(CCc1ccc(-c2ccc(SCc3ccccc3)cc2F)cc1)CO[P@@](=O)([O-])O ZINC000049071684 563201386 /nfs/dbraw/zinc/20/13/86/563201386.db2.gz DVJSZJXGRALSDM-DEOSSOPVSA-N 0 2 491.521 4.517 1 0 JJAFLN [NH3+][C@](CO)(CCc1ccc(-c2ccc(SCc3ccccc3)cc2F)cc1)CO[P@](=O)([O-])O ZINC000049071684 563201387 /nfs/dbraw/zinc/20/13/87/563201387.db2.gz DVJSZJXGRALSDM-DEOSSOPVSA-N 0 2 491.521 4.517 1 0 JJAFLN C/C=C(/C)C(=O)O[C@@H]1Cc2c(O)c3c(=O)cc(CO)oc3cc2O[C@@]1(C)CCCc1ccccc1 ZINC000085595311 560063989 /nfs/dbraw/zinc/06/39/89/560063989.db2.gz OFLUMOXTGRVNGQ-IFNPFQLYSA-N 0 2 478.541 4.585 1 0 biogenic,in-vitro JJAFLN Cc1cc(C)cc(Cn2c[nH+]c3c2C[C@@H](C(=O)[O-])N(C(=O)C(c2ccccc2)c2ccccc2)C3)c1 ZINC000013446892 562964332 /nfs/dbraw/zinc/96/43/32/562964332.db2.gz QSOYFXSAKWGDKQ-MHZLTWQESA-N 0 2 479.580 4.718 1 0 JJAFLN C/C(=C\Cn1oc(=O)[nH]c1=O)c1cccc(COc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1 ZINC000013558169 562974220 /nfs/dbraw/zinc/97/42/20/562974220.db2.gz UTPYMBSUSZURCI-LFYBBSHMSA-N 0 2 474.357 4.850 1 0 JJAFLN Cc1oc(-c2ccc(Cl)cc2)nc1COc1cccc(/C=C/[C@H](C)n2oc(=O)[nH]c2=O)c1 ZINC000013558134 562974270 /nfs/dbraw/zinc/97/42/70/562974270.db2.gz BOWSPWPPMYIXBS-UZYOAWRESA-N 0 2 453.882 4.600 1 0 JJAFLN CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1Cc1ccc(-n2cc[nH+]c2)cc1 ZINC000013585247 562976379 /nfs/dbraw/zinc/97/63/79/562976379.db2.gz YNHRXZQXSUZMGK-UHFFFAOYSA-N 0 2 475.636 4.938 1 0 JJAFLN O=C([O-])C[C@H](c1cnc2ccccc2c1)C1CCN(C(=O)CCCc2ccc3c([nH+]2)NCCC3)CC1 ZINC000028455722 563064045 /nfs/dbraw/zinc/06/40/45/563064045.db2.gz RBSUHEPCSZKVSP-VWLOTQADSA-N 0 2 486.616 4.808 1 0 JJAFLN O=C(O)c1cn(C2CC2)c2cc(N3CCc4sc(Br)cc4C3)c(F)cc2c1=O ZINC000028821939 563080813 /nfs/dbraw/zinc/08/08/13/563080813.db2.gz IPEGSZZRMPOYNS-UHFFFAOYSA-N 0 2 463.328 4.560 1 0 JJAFLN CCCCN(C)C(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2cc[nH+]c2)cc1 ZINC000036176320 563123319 /nfs/dbraw/zinc/12/33/19/563123319.db2.gz SKCSOCOANFPLDY-UHFFFAOYSA-N 0 2 488.679 4.989 1 0 JJAFLN CN(C[C@@H](Oc1ccc(C[C@H]2SC(=O)NC2=O)cc1)c1ccccc1)c1nc2ccccc2o1 ZINC000038942270 563135813 /nfs/dbraw/zinc/13/58/13/563135813.db2.gz YZCFQGJWMZCZCY-DHIUTWEWSA-N 0 2 473.554 4.978 1 0 JJAFLN CCCCNC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2cc[nH+]c2)cc1 ZINC000006467613 562937337 /nfs/dbraw/zinc/93/73/37/562937337.db2.gz QMKDXFGVHANNCT-UHFFFAOYSA-N 0 2 474.652 4.646 1 0 JJAFLN O=C([O-])Cc1ccc(COCCN2CC[NH+]([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)cc1 ZINC000026647261 563031842 /nfs/dbraw/zinc/03/18/42/563031842.db2.gz PCPNCWCLBSPENB-MUUNZHRXSA-N 0 2 479.020 4.891 1 0 JJAFLN Cc1ccc(C(C(=O)N2Cc3[nH+]cn(Cc4ccccc4)c3C[C@@H]2C(=O)[O-])c2ccc(C)cc2)cc1 ZINC000026961284 563038109 /nfs/dbraw/zinc/03/81/09/563038109.db2.gz JHDMCMMALKGBMK-HHHXNRCGSA-N 0 2 479.580 4.718 1 0 JJAFLN Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CCOc1ccc(C[C@@H]3SC(=O)NC3=O)cc1)O2 ZINC000027426247 563043941 /nfs/dbraw/zinc/04/39/41/563043941.db2.gz JIFNMLAISKSHGU-CPJSRVTESA-N 0 2 455.576 4.764 1 0 JJAFLN CC[C@@]1(COc2ccc(C[C@H]3SC(=O)NC3=O)cc2)CCc2c(C)c(O)c(C)c(C)c2O1 ZINC000027426549 563043953 /nfs/dbraw/zinc/04/39/53/563043953.db2.gz PBDGWGCGORSKMS-NLFFAJNJSA-N 0 2 455.576 4.764 1 0 JJAFLN O=C([O-])C[C@H](c1c[nH+]c[nH]1)N(CC1CCCCC1)S(=O)(=O)c1cc(Cl)sc1Cl ZINC000028341019 563060437 /nfs/dbraw/zinc/06/04/37/563060437.db2.gz LXLFVCQNCZMHTO-CYBMUJFWSA-N 0 2 466.412 4.565 1 0 JJAFLN O=C([O-])C[C@H](c1c[nH]c[nH+]1)N(CC1CCCCC1)S(=O)(=O)c1cc(Cl)sc1Cl ZINC000028341019 563060438 /nfs/dbraw/zinc/06/04/38/563060438.db2.gz LXLFVCQNCZMHTO-CYBMUJFWSA-N 0 2 466.412 4.565 1 0 JJAFLN CC(C)CCn1c2ccccc2[nH+]c1Cn1c2ccccc2n(Cc2cccc(C(=O)[O-])c2)c1=O ZINC000028569943 563070598 /nfs/dbraw/zinc/07/05/98/563070598.db2.gz MUKHNQVMUWDYRJ-UHFFFAOYSA-N 0 2 468.557 4.994 1 0 JJAFLN CCCCOC(=O)[N-]S(=O)(=O)c1ccc(OC(C)C)cc1-c1ccc(Cn2cc[nH+]c2)cc1 ZINC000036176326 563123351 /nfs/dbraw/zinc/12/33/51/563123351.db2.gz RDLIGIFXVBIQGT-UHFFFAOYSA-N 0 2 471.579 4.601 1 0 JJAFLN Cc1ccc(NC(=O)C[N@H+](Cc2ccco2)Cc2ccc(OC(C)(C)C(=O)[O-])cc2)c(C)c1 ZINC000049049647 563199834 /nfs/dbraw/zinc/19/98/34/563199834.db2.gz OLAPRRPHWILKIM-UHFFFAOYSA-N 0 2 450.535 4.779 1 0 JJAFLN Cc1ccc(NC(=O)C[N@@H+](Cc2ccco2)Cc2ccc(OC(C)(C)C(=O)[O-])cc2)c(C)c1 ZINC000049049647 563199836 /nfs/dbraw/zinc/19/98/36/563199836.db2.gz OLAPRRPHWILKIM-UHFFFAOYSA-N 0 2 450.535 4.779 1 0 JJAFLN [NH3+][C@](CO)(CCc1ccc(-c2ccc(Oc3ccccc3)cc2)cc1Cl)CO[P@@](=O)([O-])O ZINC000049069332 563201016 /nfs/dbraw/zinc/20/10/16/563201016.db2.gz DZBUZOQYHZEZEQ-QHCPKHFHSA-N 0 2 477.881 4.531 1 0 JJAFLN [NH3+][C@](CO)(CCc1ccc(-c2ccc(Oc3ccccc3)cc2)cc1Cl)CO[P@](=O)([O-])O ZINC000049069332 563201017 /nfs/dbraw/zinc/20/10/17/563201017.db2.gz DZBUZOQYHZEZEQ-QHCPKHFHSA-N 0 2 477.881 4.531 1 0 JJAFLN CCCC(=O)c1c(O)c(CC=C(C)C)c(O)c(Cc2c(O)c(C(C)=O)c(O)c(C)c2OC)c1O ZINC000013380623 560215903 /nfs/dbraw/zinc/21/59/03/560215903.db2.gz VHWVAUMYWMFFFU-UHFFFAOYSA-N 0 2 472.534 4.817 1 0 biogenic,in-vitro JJAFLN CCc1[nH+]c2c(n1Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)C(=CC(=O)[O-])CCCC2 ZINC000001886619 562924013 /nfs/dbraw/zinc/92/40/13/562924013.db2.gz MJRFIGQFQGLIDT-XDJHFCHBSA-N 0 2 454.534 4.535 1 0 JJAFLN CCCc1cc(C2CCC(O)CC2)ccc1OCCCOc1cccc([C@H]2OC(=O)NC2=O)c1 ZINC000013553671 562973403 /nfs/dbraw/zinc/97/34/03/562973403.db2.gz OPQJUFLWHVVYLE-WWYLULBNSA-N 0 2 467.562 4.813 1 0 JJAFLN Nc1nc2ccc(C(=O)c3c(Cl)cccc3Cl)cn2c1C(=O)c1c(F)cc(O)cc1F ZINC000014945554 563006667 /nfs/dbraw/zinc/00/66/67/563006667.db2.gz LMRZWFITLLJWPB-UHFFFAOYSA-N 0 2 462.239 4.669 1 0 JJAFLN Cn1c(COc2ccc(C[C@@H]3SC(=O)NC3=O)cc2)nc2ccc(Sc3ccccc3)nc21 ZINC000026830088 563036193 /nfs/dbraw/zinc/03/61/93/563036193.db2.gz YADFTYIZGLYJJX-IBGZPJMESA-N 0 2 476.583 4.593 1 0 JJAFLN O=c1[nH]c(=O)n(C/C=C/c2ccc(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)o1 ZINC000027092747 563039641 /nfs/dbraw/zinc/03/96/41/563039641.db2.gz QDBPJVCXGUVWLH-OWOJBTEDSA-N 0 2 460.330 4.872 1 0 JJAFLN O=C1NC(=O)[C@@H](Cc2ccc(OCCc3oc(-c4ccccc4)nc3Cc3ccccc3)cc2)O1 ZINC000029337720 563100797 /nfs/dbraw/zinc/10/07/97/563100797.db2.gz WLUCKNVHXOCATF-RUZDIDTESA-N 0 2 468.509 4.731 1 0 JJAFLN CCCCCc1[nH+]c2c(n1Cc1ccc(-n3cccc3-c3nn[nH]n3)cc1)C(=CC(=O)[O-])CCCC2 ZINC000029392654 563101875 /nfs/dbraw/zinc/10/18/75/563101875.db2.gz AHUCLXPTYRCYLQ-LVZFUZTISA-N 0 2 485.592 4.829 1 0 JJAFLN COc1cc2c(cc1Cc1cccc(Cl)c1F)c(=O)c(C(=O)O)cn2[C@H](CO)C(C)(C)C ZINC000033818075 563110865 /nfs/dbraw/zinc/11/08/65/563110865.db2.gz FAWOLVVGBUHQJA-HXUWFJFHSA-N 0 2 461.917 4.671 1 0 JJAFLN CN(C[C@H](Oc1ccc(C[C@H]2SC(=O)NC2=O)cc1)c1ccccc1)c1nc2ccccc2o1 ZINC000038942269 563135780 /nfs/dbraw/zinc/13/57/80/563135780.db2.gz YZCFQGJWMZCZCY-XZOQPEGZSA-N 0 2 473.554 4.978 1 0 JJAFLN COc1cc(CCC[C@H]2SC(=O)NC2=O)ccc1OCc1nc(-c2ccccc2)oc1C ZINC000001485451 562920187 /nfs/dbraw/zinc/92/01/87/562920187.db2.gz VSQBRHCOFQIKSC-OAQYLSRUSA-N 0 2 452.532 4.912 1 0 JJAFLN CSc1cccc(-c2nc(CCOc3ccc(C[C@H]4SC(=O)NC4=O)cc3)c(C)o2)c1 ZINC000026576902 563030665 /nfs/dbraw/zinc/03/06/65/563030665.db2.gz IMMIUMBBAGRLIC-HXUWFJFHSA-N 0 2 454.573 4.888 1 0 JJAFLN CC[C@H](NC(=O)c1cc(OC[NH+](C)C)ccc1[N-]S(=O)(=O)c1ccc(C)cc1)c1ccccc1 ZINC000026716447 563033698 /nfs/dbraw/zinc/03/36/98/563033698.db2.gz XFVPPHQCTDOLGO-DEOSSOPVSA-N 0 2 481.618 4.575 1 0 JJAFLN CC(=O)Oc1c(C)c(C)c2c(c1C)CC[C@](C)(COc1ccc(C[C@H]3SC(=O)NC3=O)cc1)O2 ZINC000027425133 563043866 /nfs/dbraw/zinc/04/38/66/563043866.db2.gz WBOOERRGGVUMFH-QFQXNSOFSA-N 0 2 483.586 4.594 1 0 JJAFLN Cc1c(C)c2c(c(C)c1O)CC[C@](C)(CCOc1ccc(C[C@@H]3SC(=O)NC3=O)cc1)O2 ZINC000027426242 563043974 /nfs/dbraw/zinc/04/39/74/563043974.db2.gz JIFNMLAISKSHGU-NBGIEHNGSA-N 0 2 455.576 4.764 1 0 JJAFLN Cc1noc(NS(=O)(=O)c2sccc2/C=C/c2ccc3c(c2)OCO3)c1Br ZINC000028011370 563054753 /nfs/dbraw/zinc/05/47/53/563054753.db2.gz DQEQKWIRFOZGIA-DUXPYHPUSA-N 0 2 469.338 4.507 1 0 JJAFLN O=C([O-])C[C@@H](CC1CCN(C(=O)CCc2ccc3c([nH+]2)NCCC3)CC1)c1cnc2c(c1)CCCC2 ZINC000028397148 563063862 /nfs/dbraw/zinc/06/38/62/563063862.db2.gz PQYGSGMXFJNDPV-HSZRJFAPSA-N 0 2 490.648 4.533 1 0 JJAFLN CCCc1[nH+]c2c(n1Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)CCCCC2=CC(=O)[O-] ZINC000029401789 563102634 /nfs/dbraw/zinc/10/26/34/563102634.db2.gz WSTYHRRSADSHBH-CAPFRKAQSA-N 0 2 468.561 4.925 1 0 JJAFLN CCCc1c2onc(C(F)(F)F)c2ccc1OCCCN(C)c1ccc(CC(=O)[O-])c[nH+]1 ZINC000038157662 563132821 /nfs/dbraw/zinc/13/28/21/563132821.db2.gz KXKUFEBWUQXFEK-UHFFFAOYSA-N 0 2 451.445 4.727 1 0 JJAFLN C/C(Br)=C\CC/C(C)=C/CC(C)(C)/C=C/C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000040776261 563148513 /nfs/dbraw/zinc/14/85/13/563148513.db2.gz NCMICRLHSYYCPS-ZXDZJFMASA-N 0 2 452.393 4.519 1 0 JJAFLN C/C(Br)=C\CC/C(C)=C/CC(C)(C)C=CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000040776261 563148514 /nfs/dbraw/zinc/14/85/14/563148514.db2.gz NCMICRLHSYYCPS-ZXDZJFMASA-N 0 2 452.393 4.519 1 0 JJAFLN O=C(c1cc2cccc(S(=O)(=O)c3ccccc3)c2[nH]1)n1[nH]c(=O)c2cc(Br)ccc21 ZINC000040846149 563149272 /nfs/dbraw/zinc/14/92/72/563149272.db2.gz FCIXBJKWKCJGHV-UHFFFAOYSA-N 0 2 496.342 4.507 1 0 JJAFLN C[C@]([NH3+])(CO[P@@](=O)([O-])O)c1nc(-c2ccc(OCc3ccc(-c4ccccc4)cc3)cc2)c[nH]1 ZINC000040898626 563154330 /nfs/dbraw/zinc/15/43/30/563154330.db2.gz KVYQKSXTMZHEPB-VWLOTQADSA-N 0 2 479.473 4.606 1 0 JJAFLN C[C@]([NH3+])(CO[P@](=O)([O-])O)c1nc(-c2ccc(OCc3ccc(-c4ccccc4)cc3)cc2)c[nH]1 ZINC000040898626 563154332 /nfs/dbraw/zinc/15/43/32/563154332.db2.gz KVYQKSXTMZHEPB-VWLOTQADSA-N 0 2 479.473 4.606 1 0 JJAFLN COc1cc(O)c2c(c1)oc1c(c2=O)C[C@H]2c3c(c(O)c(CC=C(C)C)c(O)c3-1)OC2(C)C ZINC000013373246 574413204 /nfs/dbraw/zinc/41/32/04/574413204.db2.gz WGHQJSXSGKUCQL-HNNXBMFYSA-N 0 2 450.487 4.905 1 0 endogenous,in-man JJAFLN COc1cc(=O)c2c(O)c3c(oc-2c1)-c1c2c(c(O)c(CC=C(C)C)c1O)OC(C)(C)[C@H]2C3 ZINC000013373246 574413205 /nfs/dbraw/zinc/41/32/05/574413205.db2.gz WGHQJSXSGKUCQL-HNNXBMFYSA-N 0 2 450.487 4.905 1 0 endogenous,in-man JJAFLN CCCCc1[nH+]c2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000001916018 562924268 /nfs/dbraw/zinc/92/42/68/562924268.db2.gz FLOKGHWIQFCIJW-UHFFFAOYSA-N 0 2 452.518 4.973 1 0 in-vivo JJAFLN CCCc1cc(C2CCOCC2)ccc1OCCCOc1cccc([C@H]2OC(=O)NC2=O)c1 ZINC000013553672 562973424 /nfs/dbraw/zinc/97/34/24/562973424.db2.gz IWNZFRIMIJVODM-XMMPIXPASA-N 0 2 453.535 4.689 1 0 JJAFLN Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1COc1cccc(/C=C/[C@H](C)n2oc(=O)[nH]c2=O)c1 ZINC000013558132 562974170 /nfs/dbraw/zinc/97/41/70/562974170.db2.gz YJTVOCPDLIPFMZ-UZYOAWRESA-N 0 2 487.434 4.965 1 0 JJAFLN Nc1cccc(S(=O)(=O)Nc2cccc([C@H](c3c(O)c4c(oc3=O)CCCCCC4)C3CC3)c2)c1 ZINC000013761641 562990059 /nfs/dbraw/zinc/99/00/59/562990059.db2.gz AOZZDVARVHBKHM-XMMPIXPASA-N 0 2 494.613 4.929 1 0 JJAFLN CCCCc1[nH+]c2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nnn(C)n2)cc1 ZINC000026473857 563028035 /nfs/dbraw/zinc/02/80/35/563028035.db2.gz GWSBWQHWZAZLIU-UHFFFAOYSA-N 0 2 466.545 4.983 1 0 JJAFLN O=C([O-])[C@H](OCCN1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1)c1ccccc1 ZINC000026644220 563031700 /nfs/dbraw/zinc/03/17/00/563031700.db2.gz PQAPWPWSTXNXTL-IZZNHLLZSA-N 0 2 464.993 4.890 1 0 JJAFLN CCCc1c(OC[C@@H](O)COc2ccc(C[C@@H]3SC(=O)NC3=O)cc2)ccc(Cl)c1Cl ZINC000027201694 563041436 /nfs/dbraw/zinc/04/14/36/563041436.db2.gz KFZLOMSRDLLOCK-LIRRHRJNSA-N 0 2 484.401 4.659 1 0 JJAFLN Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CCOc1ccc(C[C@H]3SC(=O)NC3=O)cc1)O2 ZINC000027426257 563043970 /nfs/dbraw/zinc/04/39/70/563043970.db2.gz JIFNMLAISKSHGU-NLFFAJNJSA-N 0 2 455.576 4.764 1 0 JJAFLN CC[C@@]1(COc2ccc(C[C@@H]3SC(=O)NC3=O)cc2)CCc2c(C)c(O)c(C)c(C)c2O1 ZINC000027426539 563043985 /nfs/dbraw/zinc/04/39/85/563043985.db2.gz PBDGWGCGORSKMS-CPJSRVTESA-N 0 2 455.576 4.764 1 0 JJAFLN O=C(c1ccc2c(c1)Cc1c-2n[nH]c1-c1ccc(-c2ccc(O)cc2)cc1)N1CCC(O)CC1 ZINC000028714100 563077448 /nfs/dbraw/zinc/07/74/48/563077448.db2.gz ROMVJPWTULAPJB-UHFFFAOYSA-N 0 2 451.526 4.617 1 0 JJAFLN O=C(c1ccc2c(c1)Cc1c(-c3ccc(-c4ccc(O)cc4)cc3)n[nH]c1-2)N1CCC(O)CC1 ZINC000028714100 563077450 /nfs/dbraw/zinc/07/74/50/563077450.db2.gz ROMVJPWTULAPJB-UHFFFAOYSA-N 0 2 451.526 4.617 1 0 JJAFLN C[C@]([NH3+])(CO[P@@](=O)([O-])O)c1nc(-c2ccc(OCCc3ccc(-c4ccccc4)cc3)cc2)c[nH]1 ZINC000040898623 563154352 /nfs/dbraw/zinc/15/43/52/563154352.db2.gz YWXALJUJDPVVHS-SANMLTNESA-N 0 2 493.500 4.648 1 0 JJAFLN C[C@]([NH3+])(CO[P@](=O)([O-])O)c1nc(-c2ccc(OCCc3ccc(-c4ccccc4)cc3)cc2)c[nH]1 ZINC000040898623 563154355 /nfs/dbraw/zinc/15/43/55/563154355.db2.gz YWXALJUJDPVVHS-SANMLTNESA-N 0 2 493.500 4.648 1 0 JJAFLN Cc1ccc(C)c(NC(=O)C[N@H+](Cc2ccco2)Cc2ccc(OC(C)(C)C(=O)[O-])cc2)c1 ZINC000049792841 563203950 /nfs/dbraw/zinc/20/39/50/563203950.db2.gz QJIMRALLLQKEOI-UHFFFAOYSA-N 0 2 450.535 4.779 1 0 JJAFLN Cc1ccc(C)c(NC(=O)C[N@@H+](Cc2ccco2)Cc2ccc(OC(C)(C)C(=O)[O-])cc2)c1 ZINC000049792841 563203951 /nfs/dbraw/zinc/20/39/51/563203951.db2.gz QJIMRALLLQKEOI-UHFFFAOYSA-N 0 2 450.535 4.779 1 0 JJAFLN CC(C)C[C@H](c1c(O)c(C=O)c(O)c(C=O)c1O)[C@@H]1CC[C@](C)(O)[C@@H]2C[C@@H](C(C)(C)O)CC[C@@]21C ZINC000140695327 571850830 /nfs/dbraw/zinc/85/08/30/571850830.db2.gz PXQFFMATXFLUPK-CRNCEYJYSA-N 0 2 490.637 4.913 1 0 endogenous,in-man JJAFLN CC(C)C[C@H](c1c(O)c(C=O)c(O)c(C=O)c1O)[C@@H]1CC[C@](C)(O)[C@@H]2C[C@H](C(C)(C)O)CC[C@@]21C ZINC000257371391 571858860 /nfs/dbraw/zinc/85/88/60/571858860.db2.gz PXQFFMATXFLUPK-MMQIDRSKSA-N 0 2 490.637 4.913 1 0 endogenous,in-man JJAFLN O=c1cc(-c2nn[nH]n2)oc2cc(OCc3cccc(OCc4ccc5ccccc5n4)c3)ccc12 ZINC000003784423 562927947 /nfs/dbraw/zinc/92/79/47/562927947.db2.gz VJOIDJREUDLKFV-UHFFFAOYSA-N 0 2 477.480 4.679 1 0 JJAFLN CCNc1[nH+]c2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nc(=O)s[nH]2)cc1 ZINC000013760698 562989500 /nfs/dbraw/zinc/98/95/00/562989500.db2.gz WQDFECRQRMTUPE-UHFFFAOYSA-N 0 2 471.542 4.693 1 0 JJAFLN COc1c(Cl)cc(Cl)c(O)c1C(=O)NCCN1CCN(c2cccc(Cl)c2Cl)CC1 ZINC000013761259 562989803 /nfs/dbraw/zinc/98/98/03/562989803.db2.gz MGAAQQVYULJSPC-UHFFFAOYSA-N 0 2 493.218 4.566 1 0 JJAFLN CCCCc1[nH+]c2cccc(CC(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013828101 562998963 /nfs/dbraw/zinc/99/89/63/562998963.db2.gz IBWIQETZJNZLNV-UHFFFAOYSA-N 0 2 466.545 4.901 1 0 JJAFLN O=C([O-])[C@@H](OCCN1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1)c1ccccc1 ZINC000026644215 563031684 /nfs/dbraw/zinc/03/16/84/563031684.db2.gz PQAPWPWSTXNXTL-UIOOFZCWSA-N 0 2 464.993 4.890 1 0 JJAFLN O=C([O-])Cc1ccc(COCCN2CC[NH+]([C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)cc1 ZINC000026647256 563031895 /nfs/dbraw/zinc/03/18/95/563031895.db2.gz PCPNCWCLBSPENB-NDEPHWFRSA-N 0 2 479.020 4.891 1 0 JJAFLN CC[C@]1(COc2ccc(C[C@@H]3SC(=O)NC3=O)cc2)CCc2c(C)c(O)c(C)c(C)c2O1 ZINC000027426544 563043967 /nfs/dbraw/zinc/04/39/67/563043967.db2.gz PBDGWGCGORSKMS-NBGIEHNGSA-N 0 2 455.576 4.764 1 0 JJAFLN Cc1noc(NS(=O)(=O)c2sccc2COc2ccc(C)cc2C)c1Br ZINC000028007079 563054596 /nfs/dbraw/zinc/05/45/96/563054596.db2.gz CULHDTXRYAAQLN-UHFFFAOYSA-N 0 2 457.371 4.804 1 0 JJAFLN O=C1NC(=O)[C@H](Cc2ccc(OCCc3oc(-c4ccccc4)nc3Cc3ccccc3)cc2)O1 ZINC000029337724 563100816 /nfs/dbraw/zinc/10/08/16/563100816.db2.gz WLUCKNVHXOCATF-VWLOTQADSA-N 0 2 468.509 4.731 1 0 JJAFLN Cc1oc(-c2cc(C)c(O)c(C)c2)nc1CCC(=O)c1ccc(C[C@@H]2SC(=O)NC2=O)cc1 ZINC000029546284 563105896 /nfs/dbraw/zinc/10/58/96/563105896.db2.gz KAXLVZSDNLQDLI-NRFANRHFSA-N 0 2 464.543 4.682 1 0 JJAFLN CCCCOC(=O)[N-]S(=O)(=O)c1ccc(OCCCC)cc1-c1ccc(Cn2cc[nH+]c2)cc1 ZINC000036176306 563123304 /nfs/dbraw/zinc/12/33/04/563123304.db2.gz LHBUCFUELOWNCW-UHFFFAOYSA-N 0 2 485.606 4.992 1 0 JJAFLN O=C(O)c1cn([C@H](CO)c2ccccc2)c2ccc(Cc3cccc(Cl)c3F)cc2c1=O ZINC000043023543 563165208 /nfs/dbraw/zinc/16/52/08/563165208.db2.gz CURDSQDCFXPHFD-JOCHJYFZSA-N 0 2 451.881 4.665 1 0 JJAFLN Cc1ccc(Sc2ccc(-c3ccc(CC[C@]([NH3+])(CO)CO[P@@](=O)([O-])O)cc3)c(F)c2)cc1 ZINC000049068202 563200884 /nfs/dbraw/zinc/20/08/84/563200884.db2.gz XLSUBSWAZGYKFU-DEOSSOPVSA-N 0 2 491.521 4.684 1 0 JJAFLN Cc1ccc(Sc2ccc(-c3ccc(CC[C@]([NH3+])(CO)CO[P@](=O)([O-])O)cc3)c(F)c2)cc1 ZINC000049068202 563200885 /nfs/dbraw/zinc/20/08/85/563200885.db2.gz XLSUBSWAZGYKFU-DEOSSOPVSA-N 0 2 491.521 4.684 1 0 JJAFLN Cc1cccc(Sc2ccc(-c3ccc(CC[C@@]([NH3+])(CO)CO[P@@](=O)([O-])O)cc3)c(F)c2)c1 ZINC000049068210 563200920 /nfs/dbraw/zinc/20/09/20/563200920.db2.gz OXHJCCNQRFGZGH-XMMPIXPASA-N 0 2 491.521 4.684 1 0 JJAFLN Cc1cccc(Sc2ccc(-c3ccc(CC[C@@]([NH3+])(CO)CO[P@](=O)([O-])O)cc3)c(F)c2)c1 ZINC000049068210 563200921 /nfs/dbraw/zinc/20/09/21/563200921.db2.gz OXHJCCNQRFGZGH-XMMPIXPASA-N 0 2 491.521 4.684 1 0 JJAFLN CCCCS(=O)(=O)[N-]C(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2cc[nH+]c2)cc1 ZINC000006467615 562937331 /nfs/dbraw/zinc/93/73/31/562937331.db2.gz JRELQXXPAXDOSZ-UHFFFAOYSA-N 0 2 459.637 4.718 1 0 JJAFLN CC(C)COC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2cc[nH+]c2)cc1 ZINC000006467611 562937348 /nfs/dbraw/zinc/93/73/48/562937348.db2.gz UZDLZKANCYDPSR-UHFFFAOYSA-N 0 2 475.636 4.929 1 0 JJAFLN Cc1oc(-c2ccc(Cl)cc2)nc1COc1cccc(/C=C/[C@@H](C)n2oc(=O)[nH]c2=O)c1 ZINC000013558135 562974231 /nfs/dbraw/zinc/97/42/31/562974231.db2.gz BOWSPWPPMYIXBS-PSKZRQQASA-N 0 2 453.882 4.600 1 0 JJAFLN CC(C)Cc1[nH+]c2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013832271 562999567 /nfs/dbraw/zinc/99/95/67/562999567.db2.gz GWCJIMJKZHQVSU-UHFFFAOYSA-N 0 2 452.518 4.828 1 0 JJAFLN O=S(=O)(Nc1nc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1)c1ccc(Cl)cc1 ZINC000026025619 563022071 /nfs/dbraw/zinc/02/20/71/563022071.db2.gz DDHIIYXHBHPART-UHFFFAOYSA-N 0 2 461.934 4.913 1 0 JJAFLN Cc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)N(CCCn2cc[nH+]c2)Cc2ccccc2)cc1 ZINC000026722420 563033882 /nfs/dbraw/zinc/03/38/82/563033882.db2.gz GVBXORCPIGIDLC-UHFFFAOYSA-N 0 2 488.613 4.725 1 0 JJAFLN Cc1nc(N(C)CCOc2ccc(C[C@@H]3SC(=O)NC3=O)cc2)sc1-c1ccccc1 ZINC000027321799 563042830 /nfs/dbraw/zinc/04/28/30/563042830.db2.gz DNUYBQMDVVUOCO-IBGZPJMESA-N 0 2 453.589 4.528 1 0 JJAFLN CC(=O)Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(COc1ccc(C[C@H]3SC(=O)NC3=O)cc1)O2 ZINC000027425138 563043878 /nfs/dbraw/zinc/04/38/78/563043878.db2.gz WBOOERRGGVUMFH-RLWLMLJZSA-N 0 2 483.586 4.594 1 0 JJAFLN CC(=O)Oc1c(C)c(C)c2c(c1C)CC[C@](C)(COc1ccc(C[C@@H]3SC(=O)NC3=O)cc1)O2 ZINC000027425123 563043889 /nfs/dbraw/zinc/04/38/89/563043889.db2.gz WBOOERRGGVUMFH-HFZDXXHNSA-N 0 2 483.586 4.594 1 0 JJAFLN CN(CCOc1ccc(C[C@@H](Nc2ccccc2[C@@H](O)c2ccccc2)C(=O)[O-])cc1)c1cccc[nH+]1 ZINC000027553695 563046152 /nfs/dbraw/zinc/04/61/52/563046152.db2.gz YQQOGGKMMZWNAV-PXJZQJOASA-N 0 2 497.595 4.786 1 0 JJAFLN COc1c(N2CCc3sc(Br)cc3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c21 ZINC000028821931 563080809 /nfs/dbraw/zinc/08/08/09/563080809.db2.gz XQFCQXBTODERLC-UHFFFAOYSA-N 0 2 493.354 4.569 1 0 JJAFLN COc1cc2c(cc1C(=O)N1CCC(O)CC1)Cc1c-2n[nH]c1-c1ccc(-c2ccc(O)cc2)cc1 ZINC000028822284 563081061 /nfs/dbraw/zinc/08/10/61/563081061.db2.gz YNGBKULAMYEPRH-UHFFFAOYSA-N 0 2 481.552 4.626 1 0 JJAFLN COc1cc2c(cc1C(=O)N1CCC(O)CC1)Cc1c-2[nH]nc1-c1ccc(-c2ccc(O)cc2)cc1 ZINC000028822284 563081062 /nfs/dbraw/zinc/08/10/62/563081062.db2.gz YNGBKULAMYEPRH-UHFFFAOYSA-N 0 2 481.552 4.626 1 0 JJAFLN C[C@@]1(c2cccc3ccccc32)C(=O)N(CCCn2cc[nH+]c2)C(=O)N1Cc1ccc(C(=O)[O-])cc1 ZINC000036330430 563125997 /nfs/dbraw/zinc/12/59/97/563125997.db2.gz ANJRETXSJRSEAS-MUUNZHRXSA-N 0 2 482.540 4.504 1 0 JJAFLN CN(CCOc1ccc(C[C@@H](Nc2ccccc2[C@H](O)c2ccccc2)C(=O)[O-])cc1)c1cccc[nH+]1 ZINC000040718716 563147556 /nfs/dbraw/zinc/14/75/56/563147556.db2.gz YQQOGGKMMZWNAV-XRKRLSELSA-N 0 2 497.595 4.786 1 0 JJAFLN [NH3+][C@@](CO)(CCc1ccc(-c2ccc(Oc3ccccc3)cc2)cc1Cl)CO[P@@](=O)([O-])O ZINC000049069330 563201026 /nfs/dbraw/zinc/20/10/26/563201026.db2.gz DZBUZOQYHZEZEQ-HSZRJFAPSA-N 0 2 477.881 4.531 1 0 JJAFLN [NH3+][C@@](CO)(CCc1ccc(-c2ccc(Oc3ccccc3)cc2)cc1Cl)CO[P@](=O)([O-])O ZINC000049069330 563201027 /nfs/dbraw/zinc/20/10/27/563201027.db2.gz DZBUZOQYHZEZEQ-HSZRJFAPSA-N 0 2 477.881 4.531 1 0 JJAFLN [NH3+][C@@](CO)(CCc1ccc(-c2ccc(SCc3ccccc3)cc2F)cc1)CO[P@@](=O)([O-])O ZINC000049071682 563201355 /nfs/dbraw/zinc/20/13/55/563201355.db2.gz DVJSZJXGRALSDM-XMMPIXPASA-N 0 2 491.521 4.517 1 0 JJAFLN [NH3+][C@@](CO)(CCc1ccc(-c2ccc(SCc3ccccc3)cc2F)cc1)CO[P@](=O)([O-])O ZINC000049071682 563201356 /nfs/dbraw/zinc/20/13/56/563201356.db2.gz DVJSZJXGRALSDM-XMMPIXPASA-N 0 2 491.521 4.517 1 0 JJAFLN O=c1[nH]c(SCCCc2ccccc2)nc(Cc2ccccc2)c1I ZINC000049088974 563201764 /nfs/dbraw/zinc/20/17/64/563201764.db2.gz YWGMEXMDNSLZPO-UHFFFAOYSA-N 0 2 462.356 4.690 1 0 JJAFLN CC(C)Cc1cc(-c2oc3cc(O)cc(OCCO)c3c(=O)c2O)cc(Cc2ccccc2)c1O ZINC000085569422 560069921 /nfs/dbraw/zinc/06/99/21/560069921.db2.gz PDSKWTUTJJKDEK-UHFFFAOYSA-N 0 2 476.525 4.737 1 0 biogenic,in-vitro JJAFLN C/C(=C\c1cccc(OCc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)c1)Cn1oc(=O)[nH]c1=O ZINC000000836136 562919193 /nfs/dbraw/zinc/91/91/93/562919193.db2.gz JTRNAMLFQVOYJP-GXDHUFHOSA-N 0 2 487.434 4.794 1 0 JJAFLN CN(CCOc1ccc(C[C@H](Nc2ccccc2[C@H](O)c2ccccc2)C(=O)[O-])cc1)c1cccc[nH+]1 ZINC000012358070 562959531 /nfs/dbraw/zinc/95/95/31/562959531.db2.gz YQQOGGKMMZWNAV-LMSSTIIKSA-N 0 2 497.595 4.786 1 0 JJAFLN Cc1ccc(Cn2c[nH+]c3c2C[C@@H](C(=O)[O-])N(C(=O)C(c2ccccc2)c2ccccc2)C3)cc1C ZINC000013446889 562964317 /nfs/dbraw/zinc/96/43/17/562964317.db2.gz HAESDYUPXFHGPG-MHZLTWQESA-N 0 2 479.580 4.718 1 0 JJAFLN CCCCc1[nH+]cc(C=C2C(=O)NC(=O)N2Cc2cccs2)n1Cc1ccc(C(=O)[O-])cc1 ZINC000013743409 562987724 /nfs/dbraw/zinc/98/77/24/562987724.db2.gz REEAQOCYIOBPQU-UDWIEESQSA-N 0 2 464.547 4.967 1 0 JJAFLN CC[C@@H](c1cccc(C(=O)NCc2nc3ccccc3[nH]2)c1)C1C(=O)Oc2ccccc2C1=O ZINC000013743246 562987725 /nfs/dbraw/zinc/98/77/25/562987725.db2.gz NWHRJTJLEVCKHR-SFHVURJKSA-N 0 2 453.498 4.847 1 0 JJAFLN O=C([O-])[C@@H](OCCN1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1)c1ccccc1 ZINC000026644226 563031680 /nfs/dbraw/zinc/03/16/80/563031680.db2.gz PQAPWPWSTXNXTL-FTJBHMTQSA-N 0 2 464.993 4.890 1 0 JJAFLN CCCc1c(OC[C@@H](O)COc2ccc(C[C@H]3SC(=O)NC3=O)cc2)ccc(Cl)c1Cl ZINC000027201703 563041444 /nfs/dbraw/zinc/04/14/44/563041444.db2.gz KFZLOMSRDLLOCK-IFXJQAMLSA-N 0 2 484.401 4.659 1 0 JJAFLN O=S(=O)(Nc1nc2c(cccc2I)o1)c1cc(Cl)ccc1Cl ZINC000028572150 563071214 /nfs/dbraw/zinc/07/12/14/563071214.db2.gz TZVWKKHXEXMLRL-UHFFFAOYSA-N 0 2 469.087 4.540 1 0 JJAFLN COc1cc2c(cc1C(=O)N1CCOCC1)Cc1c-2n[nH]c1-c1ccc(-c2ccc(O)cc2)cc1 ZINC000028822288 563081023 /nfs/dbraw/zinc/08/10/23/563081023.db2.gz GLKYCQWWBWPSDE-UHFFFAOYSA-N 0 2 467.525 4.502 1 0 JJAFLN COc1cc2c(cc1C(=O)N1CCOCC1)Cc1c(-c3ccc(-c4ccc(O)cc4)cc3)n[nH]c1-2 ZINC000028822288 563081024 /nfs/dbraw/zinc/08/10/24/563081024.db2.gz GLKYCQWWBWPSDE-UHFFFAOYSA-N 0 2 467.525 4.502 1 0 JJAFLN Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[N@H+](CC(=O)[O-])Cc2ccccn2)cc1 ZINC000028949158 563086711 /nfs/dbraw/zinc/08/67/11/563086711.db2.gz UGNCHYOBPJJLAH-UHFFFAOYSA-N 0 2 457.530 4.753 1 0 JJAFLN Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[N@@H+](CC(=O)[O-])Cc2ccccn2)cc1 ZINC000028949158 563086712 /nfs/dbraw/zinc/08/67/12/563086712.db2.gz UGNCHYOBPJJLAH-UHFFFAOYSA-N 0 2 457.530 4.753 1 0 JJAFLN CCOCCC1(Oc2ccc(Oc3ccc(-c4ccccc4)cc3)cc2)C(=O)NC(=O)NC1=O ZINC000028975598 563090076 /nfs/dbraw/zinc/09/00/76/563090076.db2.gz XXXIDXMAUYIGBL-UHFFFAOYSA-N 0 2 460.486 4.896 1 0 JJAFLN COc1cc2nc(NS(=O)(=O)c3cc(Cl)ccc3Cl)oc2c(-c2ccc(N)cc2)c1 ZINC000036241905 563124842 /nfs/dbraw/zinc/12/48/42/563124842.db2.gz BQKLZFPOWHWDQG-UHFFFAOYSA-N 0 2 464.330 5.193 1 0 JJAFLN COc1cccc(CSc2nc(Cc3ccccc3)c(I)c(=O)[nH]2)c1 ZINC000049113170 563202684 /nfs/dbraw/zinc/20/26/84/563202684.db2.gz YWJLBZRDNNTTGH-UHFFFAOYSA-N 0 2 464.328 4.679 1 0 JJAFLN COc1cc(CCC[C@@H]2SC(=O)NC2=O)ccc1OCc1nc(-c2ccccc2)oc1C ZINC000003825496 562929446 /nfs/dbraw/zinc/92/94/46/562929446.db2.gz VSQBRHCOFQIKSC-NRFANRHFSA-N 0 2 452.532 4.912 1 0 JJAFLN CCCCc1[nH+]c2ccc(C(=O)[O-])cc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013828066 562998933 /nfs/dbraw/zinc/99/89/33/562998933.db2.gz ZEUQXHJIQUQRPL-UHFFFAOYSA-N 0 2 452.518 4.973 1 0 JJAFLN CCCc1c(OC[C@H](O)COc2ccc(C[C@@H]3SC(=O)NC3=O)cc2)ccc(Cl)c1Cl ZINC000027201699 563041425 /nfs/dbraw/zinc/04/14/25/563041425.db2.gz KFZLOMSRDLLOCK-KUHUBIRLSA-N 0 2 484.401 4.659 1 0 JJAFLN CCOc1c(Cl)cccc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1 ZINC000029129361 563096683 /nfs/dbraw/zinc/09/66/83/563096683.db2.gz XSVAPUHZYSLGKD-GFCCVEGCSA-N 0 2 472.866 4.933 1 0 JJAFLN COC(=O)[C@@H]1CC(=C(O)c2ccccc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@@]12C ZINC000029134411 563097915 /nfs/dbraw/zinc/09/79/15/563097915.db2.gz DCDXFHSHVGTAIZ-BEMLAFAFSA-N 0 2 478.541 4.568 1 0 JJAFLN O=C(O)c1cn(CCO)c2cc(C(F)(F)F)c(Cc3cccc(Cl)c3Cl)cc2c1=O ZINC000033818006 563110896 /nfs/dbraw/zinc/11/08/96/563110896.db2.gz DNZIJGPLYCYKQP-UHFFFAOYSA-N 0 2 460.235 4.608 1 0 JJAFLN CCCCOC(=O)[N-]S(=O)(=O)c1sc(CCC)cc1-c1ccc(Cn2cc[nH+]c2)cc1 ZINC000036176315 563123283 /nfs/dbraw/zinc/12/32/83/563123283.db2.gz JFXIPXKPXNHKHR-UHFFFAOYSA-N 0 2 461.609 4.827 1 0 JJAFLN Cc1ccc(Sc2ccc(-c3ccc(CC[C@@]([NH3+])(CO)CO[P@@](=O)([O-])O)cc3)c(F)c2)cc1 ZINC000049068200 563200898 /nfs/dbraw/zinc/20/08/98/563200898.db2.gz XLSUBSWAZGYKFU-XMMPIXPASA-N 0 2 491.521 4.684 1 0 JJAFLN Cc1ccc(Sc2ccc(-c3ccc(CC[C@@]([NH3+])(CO)CO[P@](=O)([O-])O)cc3)c(F)c2)cc1 ZINC000049068200 563200899 /nfs/dbraw/zinc/20/08/99/563200899.db2.gz XLSUBSWAZGYKFU-XMMPIXPASA-N 0 2 491.521 4.684 1 0 JJAFLN CC(C)C[C@H](c1c(O)c(C=O)c(O)c(C=O)c1O)[C@H]1CC[C@@](C)(O)[C@@H]2C[C@H](C(C)(C)O)CC[C@@]12C ZINC000100784294 571841589 /nfs/dbraw/zinc/84/15/89/571841589.db2.gz PXQFFMATXFLUPK-ALJRBHPNSA-N 0 2 490.637 4.913 1 0 endogenous,in-man JJAFLN O=C([O-])[C@@H]1Cc2c([nH+]cn2CCCc2ccccc2)CN1C(=O)C(c1ccccc1)c1ccccc1 ZINC000013446814 562964187 /nfs/dbraw/zinc/96/41/87/562964187.db2.gz BCWOVFVJCYQPCS-MHZLTWQESA-N 0 2 479.580 4.686 1 0 JJAFLN Cc1ccc(C(C(=O)N2Cc3[nH+]cn(Cc4ccccc4)c3C[C@H]2C(=O)[O-])c2ccc(C)cc2)cc1 ZINC000013446699 562964206 /nfs/dbraw/zinc/96/42/06/562964206.db2.gz JHDMCMMALKGBMK-MHZLTWQESA-N 0 2 479.580 4.718 1 0 JJAFLN Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1COc1ccc2c(c1)C=C/C2=C\Cn1oc(=O)[nH]c1=O ZINC000013558161 562974252 /nfs/dbraw/zinc/97/42/52/562974252.db2.gz ZEVBYKRSAJOYKB-XNTDXEJSSA-N 0 2 497.429 4.801 1 0 JJAFLN CCCCc1[nH+]cc(C=C2C(=O)NC(=O)N2Cc2ccccc2)n1Cc1ccc(C(=O)[O-])cc1 ZINC000013743407 562987720 /nfs/dbraw/zinc/98/77/20/562987720.db2.gz JVGDBLGTHRLTPK-HYARGMPZSA-N 0 2 458.518 4.905 1 0 JJAFLN CN(C[C@H](Oc1ccc(C[C@@H]2SC(=O)NC2=O)cc1)c1ccccc1)c1nc2ccccc2o1 ZINC000027311023 563042564 /nfs/dbraw/zinc/04/25/64/563042564.db2.gz YZCFQGJWMZCZCY-GOTSBHOMSA-N 0 2 473.554 4.978 1 0 JJAFLN O=C(O)c1cn(C2CC2)c2c(F)c(N3CC(Sc4nc5ccccc5s4)C3)c(F)cc2c1=O ZINC000028819208 563080400 /nfs/dbraw/zinc/08/04/00/563080400.db2.gz PLUPUZPTQULTDF-UHFFFAOYSA-N 0 2 485.537 4.903 1 0 JJAFLN COc1cc(O)c2c(c1)oc1c(c2=O)C[C@@H]2c3c(c(O)c(CC=C(C)C)c(O)c3-1)OC2(C)C ZINC000013373245 574413185 /nfs/dbraw/zinc/41/31/85/574413185.db2.gz WGHQJSXSGKUCQL-OAHLLOKOSA-N 0 2 450.487 4.905 1 0 endogenous,in-man JJAFLN COc1cc(=O)c2c(O)c3c(oc-2c1)-c1c2c(c(O)c(CC=C(C)C)c1O)OC(C)(C)[C@@H]2C3 ZINC000013373245 574413186 /nfs/dbraw/zinc/41/31/86/574413186.db2.gz WGHQJSXSGKUCQL-OAHLLOKOSA-N 0 2 450.487 4.905 1 0 endogenous,in-man JJAFLN