smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C/C=C(\C)CCc1c(=O)c(CCC=C(C)C)c([O-])c2c(O)cc(-c3ccc(O)cc3[O-])oc1-2 ZINC000095485988 291552085 /nfs/dbraw/zinc/55/20/85/291552085.db2.gz KVXZTNATWLMBKO-FZSIALSZSA-N -2 3 450.531 6.080 1 0 biogenic,in-vitro JKAFHL CC(C)=CCC/C(C)=C/Cc1c([O-])c(C(=O)CC(C)C)c([O-])c2c(-c3ccccc3)cc(=O)oc12 ZINC000015120536 560228640 /nfs/dbraw/zinc/22/86/40/560228640.db2.gz VRRSSMIKCUVMEF-XSFVSMFZSA-N -2 3 474.597 7.335 1 0 biogenic,in-vitro JKAFHL O=P([O-])([O-])C(Cc1ccc(Cl)cc1)(Cc1ccc(Cl)cc1)c1cccc2ccccc21 ZINC000003825144 562929444 /nfs/dbraw/zinc/92/94/44/562929444.db2.gz JQBLIOYSWAGJMM-UHFFFAOYSA-N -2 3 471.320 7.005 1 0 JKAFHL O=C([O-])CCC/C=C\C[C@H]1[C@H]([N-]S(=O)(=O)c2ccc(-c3ccccc3)s2)[C@@H]2CC[C@H]1C2 ZINC000013521219 562970887 /nfs/dbraw/zinc/97/08/87/562970887.db2.gz FIAXLKPDNOICBV-BWBSXBABSA-N -2 3 459.633 5.309 1 0 JKAFHL CCCc1ccc(CCC(=O)[O-])cc1OCCCOc1cc([O-])c(-c2cc[nH]n2)cc1CC ZINC000013738050 562986402 /nfs/dbraw/zinc/98/64/02/562986402.db2.gz NUDWJGREVDPBAJ-UHFFFAOYSA-N -2 3 452.551 5.162 1 0 JKAFHL O=C1OC(c2ccc([O-])c(Cl)c2)(c2ccc([O-])c(Cl)c2)c2ccc(Cl)c3cccc1c32 ZINC000013798157 562993519 /nfs/dbraw/zinc/99/35/19/562993519.db2.gz MHEAOWBYSPTNSU-UHFFFAOYSA-N -2 3 471.723 6.674 1 0 JKAFHL O=C1O/C(=C\c2ccc([O-])c(Br)c2)C(c2ccc([O-])c(Br)c2)=C1Cl ZINC000014688737 563006260 /nfs/dbraw/zinc/00/62/60/563006260.db2.gz ABZNNBUYUUXCNH-NSIKDUERSA-N -2 3 472.516 5.171 1 0 JKAFHL Cc1cccc2nc(C3CC3)c(Oc3ccc(-c4ccccc4-c4nnn[n-]4)cc3)c(C(=O)[O-])c12 ZINC000026146513 563022374 /nfs/dbraw/zinc/02/23/74/563022374.db2.gz SZEJDOLISIHLPO-UHFFFAOYSA-N -2 3 463.497 5.758 1 0 JKAFHL Cc1cccc2nc(C3CC3)c(Oc3ccc(-c4ccccc4-c4nn[n-]n4)cc3)c(C(=O)[O-])c12 ZINC000026146513 563022376 /nfs/dbraw/zinc/02/23/76/563022376.db2.gz SZEJDOLISIHLPO-UHFFFAOYSA-N -2 3 463.497 5.758 1 0 JKAFHL CCCCc1nn(CCCC)c(C(=O)[O-])c1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000028243670 563058747 /nfs/dbraw/zinc/05/87/47/563058747.db2.gz VCPWIIRJHUEWIH-UHFFFAOYSA-N -2 3 458.566 5.162 1 0 JKAFHL CCCCc1nn(CCCC)c(C(=O)[O-])c1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000028243670 563058748 /nfs/dbraw/zinc/05/87/48/563058748.db2.gz VCPWIIRJHUEWIH-UHFFFAOYSA-N -2 3 458.566 5.162 1 0 JKAFHL O=S(=O)([N-]c1ccc(Oc2ccc(Cl)cc2[O-])c(Cl)c1)c1ccc2ccccc2c1 ZINC000028563013 563068884 /nfs/dbraw/zinc/06/88/84/563068884.db2.gz RNRMSZOJNYPGJK-UHFFFAOYSA-N -2 3 460.338 6.445 1 0 JKAFHL CC(C)=CCC/C(C)=C/CC/C(C)=C/C[C@@H](C(=O)N[C@H](Cc1ccccc1)C(=O)[O-])P(=O)([O-])[O-] ZINC000028757154 563077849 /nfs/dbraw/zinc/07/78/49/563077849.db2.gz SPVTYABZHGVPOA-VVOYOWKKSA-N -3 3 491.565 5.154 1 0 JKAFHL CC(C)N(C(=O)[C@H]1CC[C@@H]2[C@H]3CC=C4C=C(P(=O)([O-])[O-])CC[C@]4(C)[C@@H]3CC[C@@]21C)C(C)C ZINC000028760230 563078127 /nfs/dbraw/zinc/07/81/27/563078127.db2.gz NQPRMLZAGJVYPH-AUKZVGPFSA-N -2 3 463.599 5.882 1 0 JKAFHL CC(C)N(C(=O)[C@H]1CC[C@@H]2[C@@H]3CC=C4C=C(P(=O)([O-])[O-])CC[C@]4(C)[C@@H]3CC[C@@]21C)C(C)C ZINC000028760226 563078150 /nfs/dbraw/zinc/07/81/50/563078150.db2.gz NQPRMLZAGJVYPH-QQINFNOISA-N -2 3 463.599 5.882 1 0 JKAFHL CCCN[C@@H](c1c(Cl)cc([O-])cc1Cl)[C@@H](NCCC)c1c(Cl)cc([O-])cc1Cl ZINC000028768978 563078945 /nfs/dbraw/zinc/07/89/45/563078945.db2.gz NFAUBICPOYADJV-PMACEKPBSA-N -2 3 466.236 6.493 1 0 JKAFHL CCCCCCN(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)c1ncc(C(=O)[O-])s1 ZINC000029414448 563103542 /nfs/dbraw/zinc/10/35/42/563103542.db2.gz IQUOPXRCEVPYEM-UHFFFAOYSA-N -2 3 462.579 5.275 1 0 JKAFHL CCCCCCN(Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1)c1ncc(C(=O)[O-])s1 ZINC000029414448 563103543 /nfs/dbraw/zinc/10/35/43/563103543.db2.gz IQUOPXRCEVPYEM-UHFFFAOYSA-N -2 3 462.579 5.275 1 0 JKAFHL CCCCN(Cc1cc(Cl)c([O-])c(OC)c1)c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1 ZINC000034946799 563117570 /nfs/dbraw/zinc/11/75/70/563117570.db2.gz ZFFZFXPMACXICV-UHFFFAOYSA-N -2 3 485.852 6.173 1 0 JKAFHL CCCCc1nc(Cl)c2n1[C@H](c1ccc(-c3ccccc3-c3nnn[n-]3)cc1)CC=C2C(=O)[O-] ZINC000038576082 563135123 /nfs/dbraw/zinc/13/51/23/563135123.db2.gz SFHONCGPVWPLGC-FQEVSTJZSA-N -2 3 474.952 5.187 1 0 JKAFHL CCCCc1nc(Cl)c2n1[C@H](c1ccc(-c3ccccc3-c3nn[n-]n3)cc1)CC=C2C(=O)[O-] ZINC000038576082 563135124 /nfs/dbraw/zinc/13/51/24/563135124.db2.gz SFHONCGPVWPLGC-FQEVSTJZSA-N -2 3 474.952 5.187 1 0 JKAFHL CC[C@@H](C)C(=O)c1c([O-])c(C/C=C(\C)CCC=C(C)C)c2oc(=O)cc([C@@H](O)CC)c2c1[O-] ZINC000045496185 563195689 /nfs/dbraw/zinc/19/56/89/563195689.db2.gz AGOSDMDNYICYIT-IZUCHYEISA-N -2 3 456.579 6.112 1 0 JKAFHL CC[C@H](O)c1cc(=O)oc2c(C/C=C(\C)CCC=C(C)C)c([O-])c(C(=O)CC(C)C)c([O-])c12 ZINC000045496187 563195748 /nfs/dbraw/zinc/19/57/48/563195748.db2.gz VFFXVAIWQNEQSG-KDMTZKAISA-N -2 3 456.579 6.112 1 0 JKAFHL C/C1=C/[C@@H]2[C@@H](CC[C@@]3(C)Oc4c(C=O)c([O-])c(C=O)c([O-])c4[C@@H](CC(C)C)[C@@H]3CC1)C2(C)C ZINC000100772893 571817187 /nfs/dbraw/zinc/81/71/87/571817187.db2.gz AGTXIGWLMDUUMQ-CQHBJIQCSA-N -2 3 454.607 6.412 1 0 endogenous,in-man JKAFHL CC(C)=CCc1c(C)c(CC=C(C)C)c2c(c1[O-])C(=O)c1c(O)cc([O-])c(CC=C(C)C)c1C2 ZINC000013606530 291563241 /nfs/dbraw/zinc/56/32/41/291563241.db2.gz BYQNZJZELQIDNF-UHFFFAOYSA-N -2 3 460.614 6.773 1 0 biogenic,in-vitro JKAFHL CC(C)C[C@H]1c2c([O-])c(C=O)c([O-])c(C=O)c2O[C@]23CC[C@@]1(C)[C@H]2[C@@H]1[C@H](CC[C@@H]3C)C1(C)C ZINC000070454442 291565125 /nfs/dbraw/zinc/56/51/25/291565125.db2.gz BIAFCXUFUQOOMP-RYUOXGLNSA-N -2 3 454.607 6.102 1 0 biogenic,in-vitro JKAFHL CC(C)Cc1cc(-c2oc3cc([O-])cc(OC(C)C)c3c(=O)c2O)cc(Cc2ccccc2)c1[O-] ZINC000085569442 291565132 /nfs/dbraw/zinc/56/51/32/291565132.db2.gz XGFBAJBZRSOHQT-UHFFFAOYSA-N -2 3 474.553 6.153 1 0 biogenic,in-vitro JKAFHL CC[C@H](C)C(=O)c1c([O-])c(C/C=C(\C)CCC=C(C)C)c([O-])c2c(-c3ccccc3)cc(=O)oc12 ZINC000015120532 291583894 /nfs/dbraw/zinc/58/38/94/291583894.db2.gz NTNREFYHTKELSQ-ZAQQZEBGSA-N -2 3 474.597 7.335 1 0 biogenic,in-vitro JKAFHL O=C(CCc1ccccc1)c1c([O-])c(Cc2ccccc2O)c([O-])c2c1Oc1ccccc1C2 ZINC000014558323 291601631 /nfs/dbraw/zinc/60/16/31/291601631.db2.gz VBENIJLFKRPAAF-UHFFFAOYSA-N -2 3 452.506 5.906 1 0 biogenic,in-vitro JKAFHL CC(C)=CCc1c2c(c3oc(-c4ccc(O)cc4[O-])c(CC=C(C)C)c(=O)c3c1[O-])C[C@H](C(C)C)O2 ZINC000095099009 560062832 /nfs/dbraw/zinc/06/28/32/560062832.db2.gz QBVREXBAKZPCIL-XMMPIXPASA-N -2 3 490.596 6.554 1 0 biogenic,in-vitro JKAFHL CC(C)=CCc1c2c(c([O-])c3c(=O)c(CC=C(C)C)c(-c4ccc(O)cc4[O-])oc13)C[C@H](C(C)C)O2 ZINC000095099011 560062836 /nfs/dbraw/zinc/06/28/36/560062836.db2.gz RCZWCDGHFJALJT-XMMPIXPASA-N -2 3 490.596 6.554 1 0 biogenic,in-vitro JKAFHL CC(C)=CCC/C(C)=C/Cc1c(=O)c2c([O-])cc([O-])c(CC=C(C)C)c2oc1-c1ccc(O)cc1[O-] ZINC000013373200 560215275 /nfs/dbraw/zinc/21/52/75/560215275.db2.gz JIYLDFRPPGXCML-VXLYETTFSA-N -3 3 490.596 7.026 1 0 biogenic,in-vitro JKAFHL CCCCc1nn(-c2ccccc2)c(C(=O)[O-])c1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000001554899 562921411 /nfs/dbraw/zinc/92/14/11/562921411.db2.gz XVYBSTMVIVLXAO-UHFFFAOYSA-N -2 3 478.556 5.351 1 0 JKAFHL CCCCc1nn(-c2ccccc2)c(C(=O)[O-])c1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000001554899 562921412 /nfs/dbraw/zinc/92/14/12/562921412.db2.gz XVYBSTMVIVLXAO-UHFFFAOYSA-N -2 3 478.556 5.351 1 0 JKAFHL CC[C@@H](C)C(=O)c1c([O-])c(C/C=C(\C)CCC=C(C)C)c([O-])c2c([C@H](O)CC)cc(=O)oc12 ZINC000005766158 562934797 /nfs/dbraw/zinc/93/47/97/562934797.db2.gz PVNISOOZUQFLJH-OKBDBCGNSA-N -2 3 456.579 6.112 1 0 JKAFHL CC[C@@H](O)c1cc(=O)oc2c(C(=O)[C@@H](C)CC)c([O-])c(C/C=C(\C)CCC=C(C)C)c([O-])c12 ZINC000005766160 562934799 /nfs/dbraw/zinc/93/47/99/562934799.db2.gz PVNISOOZUQFLJH-VJTMMXLYSA-N -2 3 456.579 6.112 1 0 JKAFHL O=C([O-])CCCCCCCOc1ccc(NC(=O)c2c([O-])[n-]c3ccc(Cl)cc3c2=O)cc1 ZINC000013440351 562963007 /nfs/dbraw/zinc/96/30/07/562963007.db2.gz PRWWKHCRGPNWHZ-UHFFFAOYSA-N -3 3 472.925 5.356 1 0 JKAFHL O=C([O-])CCCCCCCOc1ccc(NC(=O)c2c(O)nc3ccc(Cl)cc3c2[O-])cc1 ZINC000013440351 562963009 /nfs/dbraw/zinc/96/30/09/562963009.db2.gz PRWWKHCRGPNWHZ-UHFFFAOYSA-N -2 3 472.925 5.356 1 0 JKAFHL CCCCc1nc(Cl)c(C(=O)[O-])n1Cc1ccc(C2=C(c3nnn[n-]3)CCCCC2)cc1 ZINC000013725540 562984745 /nfs/dbraw/zinc/98/47/45/562984745.db2.gz UFHFMEKLJOVCPX-UHFFFAOYSA-N -2 3 454.962 5.014 1 0 JKAFHL CCCCc1nc(Cl)c(C(=O)[O-])n1Cc1ccc(C2=C(c3nn[n-]n3)CCCCC2)cc1 ZINC000013725540 562984747 /nfs/dbraw/zinc/98/47/47/562984747.db2.gz UFHFMEKLJOVCPX-UHFFFAOYSA-N -2 3 454.962 5.014 1 0 JKAFHL Cc1cccc(S(=O)(=O)[N-]c2cccc([C@H](c3c([O-])c4c(oc3=O)CCCCCC4)C3CC3)c2)c1 ZINC000013744980 562987896 /nfs/dbraw/zinc/98/78/96/562987896.db2.gz PDXABVTZQPAMBI-RUZDIDTESA-N -2 3 493.625 5.656 1 0 JKAFHL CCCCn1nc(-c2ccccc2)c(C(=O)[O-])c1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013760995 562989632 /nfs/dbraw/zinc/98/96/32/562989632.db2.gz INULQDWNXLHBJE-UHFFFAOYSA-N -2 3 478.556 5.486 1 0 JKAFHL CCCCn1nc(-c2ccccc2)c(C(=O)[O-])c1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013760995 562989633 /nfs/dbraw/zinc/98/96/33/562989633.db2.gz INULQDWNXLHBJE-UHFFFAOYSA-N -2 3 478.556 5.486 1 0 JKAFHL CCCN(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)c1ncc(-c2ccccc2)cc1C(=O)[O-] ZINC000013832837 563000028 /nfs/dbraw/zinc/00/00/28/563000028.db2.gz FUHFNXZUWBHTDX-UHFFFAOYSA-N -2 3 490.567 5.711 1 0 JKAFHL CCCN(Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1)c1ncc(-c2ccccc2)cc1C(=O)[O-] ZINC000013832837 563000029 /nfs/dbraw/zinc/00/00/29/563000029.db2.gz FUHFNXZUWBHTDX-UHFFFAOYSA-N -2 3 490.567 5.711 1 0 JKAFHL CCCCc1nc(-c2ccccc2)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013833908 563000678 /nfs/dbraw/zinc/00/06/78/563000678.db2.gz KWTSZSMLCLDCIV-UHFFFAOYSA-N -2 3 478.556 5.486 1 0 JKAFHL CCCCc1nc(-c2ccccc2)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013833908 563000680 /nfs/dbraw/zinc/00/06/80/563000680.db2.gz KWTSZSMLCLDCIV-UHFFFAOYSA-N -2 3 478.556 5.486 1 0 JKAFHL CC(C)=CCC1=C([O-])C2=C([O-])C(=O)C(c3ccc4c(c3)OC(C)(C)C=C4)OC2=C(CC=C(C)C)C1=O ZINC000015147561 563011318 /nfs/dbraw/zinc/01/13/18/563011318.db2.gz GKELGBDDLUFHJZ-UHFFFAOYSA-N -2 3 488.580 6.778 1 0 JKAFHL COc1ccc2nc(C3CC3)c(Oc3ccc(-c4ccccc4-c4nnn[n-]4)cc3)c(C(=O)[O-])c2c1 ZINC000026166199 563023005 /nfs/dbraw/zinc/02/30/05/563023005.db2.gz FGOFSCBJVSLROD-UHFFFAOYSA-N -2 3 479.496 5.458 1 0 JKAFHL COc1ccc2nc(C3CC3)c(Oc3ccc(-c4ccccc4-c4nn[n-]n4)cc3)c(C(=O)[O-])c2c1 ZINC000026166199 563023008 /nfs/dbraw/zinc/02/30/08/563023008.db2.gz FGOFSCBJVSLROD-UHFFFAOYSA-N -2 3 479.496 5.458 1 0 JKAFHL CCCCc1nc2cccc(C(=O)[O-])c2nc1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000026649024 563031919 /nfs/dbraw/zinc/03/19/19/563031919.db2.gz VNXUGSLXHGOOKE-UHFFFAOYSA-N -2 3 464.529 5.109 1 0 JKAFHL CCCCc1nc2cccc(C(=O)[O-])c2nc1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000026649024 563031920 /nfs/dbraw/zinc/03/19/20/563031920.db2.gz VNXUGSLXHGOOKE-UHFFFAOYSA-N -2 3 464.529 5.109 1 0 JKAFHL CCCc1c(OCc2ccc(C(=O)[O-])cc2OC)cc2oc(-c3ccccc3)cc([O-])c-2c1=O ZINC000027900778 563053335 /nfs/dbraw/zinc/05/33/35/563053335.db2.gz NNCUHWFYVMVSQO-UHFFFAOYSA-N -2 3 460.482 5.404 1 0 JKAFHL CCCN[C@H](c1c(Cl)cc([O-])cc1Cl)[C@@H](NCCC)c1c(Cl)cc([O-])cc1Cl ZINC000028768977 563078938 /nfs/dbraw/zinc/07/89/38/563078938.db2.gz NFAUBICPOYADJV-BGYRXZFFSA-N -2 3 466.236 6.493 1 0 JKAFHL CCO[C@@H](Cc1ccc(CC[C@@H](OC(=S)[N-]Cc2ccccc2)c2ccccc2)cc1)C(=O)[O-] ZINC000028821985 563080833 /nfs/dbraw/zinc/08/08/33/563080833.db2.gz SEKXQBPSFURDHT-FTJBHMTQSA-N -2 3 477.626 5.484 1 0 JKAFHL CC(C)=CCC/C(C)=C/CC/C(C)=C/C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)[O-])P(=O)([O-])[O-] ZINC000036107928 563122415 /nfs/dbraw/zinc/12/24/15/563122415.db2.gz SPVTYABZHGVPOA-FNCTZEANSA-N -3 3 491.565 5.154 1 0 JKAFHL CCCCc1nc(Cl)c2n1[C@@H](c1ccc(-c3ccccc3-c3nnn[n-]3)cc1)CC=C2C(=O)[O-] ZINC000038576084 563135149 /nfs/dbraw/zinc/13/51/49/563135149.db2.gz SFHONCGPVWPLGC-HXUWFJFHSA-N -2 3 474.952 5.187 1 0 JKAFHL CCCCc1nc(Cl)c2n1[C@@H](c1ccc(-c3ccccc3-c3nn[n-]n3)cc1)CC=C2C(=O)[O-] ZINC000038576084 563135150 /nfs/dbraw/zinc/13/51/50/563135150.db2.gz SFHONCGPVWPLGC-HXUWFJFHSA-N -2 3 474.952 5.187 1 0 JKAFHL CC(C)=CCc1ccc(-c2oc3c(CC=C(C)C)c([O-])c(CC=C(C)C)c([O-])c3c(=O)c2O)cc1[O-] ZINC000040422954 563142040 /nfs/dbraw/zinc/14/20/40/563142040.db2.gz BHIMYJSCHPQEQT-UHFFFAOYSA-N -3 3 490.596 6.809 1 0 in-vitro JKAFHL O=C([O-])c1ccc(-c2ccc(Cc3c(=O)c4ccccc4oc3-c3ccc([O-])cc3)cc2)cc1O ZINC000040429606 563143341 /nfs/dbraw/zinc/14/33/41/563143341.db2.gz RLZLKCASKCHDTQ-UHFFFAOYSA-N -2 3 464.473 5.827 1 0 JKAFHL O=C([O-])c1cccc(-c2ccc(Cc3c(=O)c4ccc([O-])cc4oc3-c3ccc([O-])cc3)cc2)c1 ZINC000040956858 563161011 /nfs/dbraw/zinc/16/10/11/563161011.db2.gz FTADOYUTBLFORS-UHFFFAOYSA-N -3 3 464.473 5.827 1 0 JKAFHL CC(C)N(C(=O)[C@H]1CC[C@H]2[C@@H]3CCc4cc(CP(=O)([O-])[O-])ccc4[C@H]3CC[C@]12C)C(C)C ZINC000058507449 563206774 /nfs/dbraw/zinc/20/67/74/563206774.db2.gz PQHLUSICXULINZ-XCVFGXLCSA-N -2 3 461.583 5.482 1 0 JKAFHL CC(C)=CCc1c([O-])c(CC=C(C)C)c2occ(-c3ccc(O)c4c3OC(C)(C)C=C4)c(=O)c2c1[O-] ZINC000085956010 560066315 /nfs/dbraw/zinc/06/63/15/560066315.db2.gz CLXMHBYPZWNJQI-UHFFFAOYSA-N -2 3 488.580 6.778 1 0 endogenous,in-man JKAFHL COc1c([O-])c2c(O)cc(-c3ccc([O-])cc3)oc-2c([C@H](CCC(C)C)Cc2ccccc2)c1=O ZINC000085633027 560067485 /nfs/dbraw/zinc/06/74/85/560067485.db2.gz DOQMDMBPFXKESV-HXUWFJFHSA-N -2 3 474.553 6.348 1 0 biogenic,in-vitro JKAFHL CC[C@@H](C)C(=O)c1c([O-])c(C/C=C(\C)CCC=C(C)C)c2oc(=O)cc(-c3ccccc3)c2c1[O-] ZINC000015120534 560228598 /nfs/dbraw/zinc/22/85/98/560228598.db2.gz IMVIXRODHNNZOZ-ZWUNQBBJSA-N -2 3 474.597 7.335 1 0 biogenic,in-vitro JKAFHL C/C1=C/[C@@H]2[C@@H](CC[C@@]3(C)Oc4c(C=O)c([O-])c(C=O)c([O-])c4[C@@H](CC(C)C)[C@H]3CC1)C2(C)C ZINC000015210035 571735870 /nfs/dbraw/zinc/73/58/70/571735870.db2.gz AGTXIGWLMDUUMQ-OJNWRKLXSA-N -2 3 454.607 6.412 1 0 endogenous,in-man JKAFHL CCCSc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000001555098 562921430 /nfs/dbraw/zinc/92/14/30/562921430.db2.gz GHZXQTZRKKTJBP-UHFFFAOYSA-N -2 3 470.558 5.132 1 0 JKAFHL CCCSc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000001555098 562921432 /nfs/dbraw/zinc/92/14/32/562921432.db2.gz GHZXQTZRKKTJBP-UHFFFAOYSA-N -2 3 470.558 5.132 1 0 JKAFHL CC[C@H](C)C(=O)c1c([O-])c(C/C=C(\C)CCC=C(C)C)c([O-])c2c([C@@H](O)CC)cc(=O)oc12 ZINC000001611821 562921610 /nfs/dbraw/zinc/92/16/10/562921610.db2.gz PVNISOOZUQFLJH-YSDUMNIHSA-N -2 3 456.579 6.112 1 0 JKAFHL CC(C)=CCc1c([O-])c(CC=C(C)C)c2oc(-c3ccc(O)cc3[O-])c(CC=C(C)C)c(=O)c2c1[O-] ZINC000001658457 562922875 /nfs/dbraw/zinc/92/28/75/562922875.db2.gz UEEBMAIKXXZTAU-UHFFFAOYSA-N -3 3 490.596 6.809 1 0 biogenic,in-vitro JKAFHL CC(C)=CCC/C(C)=C/CC/C(C)=C/CCCCCCC(P(=O)([O-])[O-])P(=O)([O-])[O-] ZINC000003783411 562927955 /nfs/dbraw/zinc/92/79/55/562927955.db2.gz JZKYRYHDRAPIEL-ZMLAXJCCSA-N -4 3 450.493 6.428 1 0 JKAFHL O=C([O-])CCC/C=C\C[C@H]1[C@H]([N-]S(=O)(=O)c2ccc(/C=C/c3ccccc3)s2)[C@@H]2CC[C@H]1C2 ZINC000013521269 562970979 /nfs/dbraw/zinc/97/09/79/562970979.db2.gz HOYYTWDVGXFXQS-ROHJVZRQSA-N -2 3 485.671 5.813 1 0 JKAFHL O=C([O-])CCC/C=C\C[C@H]1[C@H](NS(=O)(=O)c2ccc3oc4ccc([O-])cc4c3c2)[C@@H]2CC[C@H]1C2 ZINC000013521321 562970983 /nfs/dbraw/zinc/97/09/83/562970983.db2.gz DOHJAMBTIKZWNQ-ODJFZNCDSA-N -2 3 483.586 5.186 1 0 JKAFHL O=C1NCc2cc([N-]S(=O)(=O)c3cc(Cl)ccc3[O-])ccc2N1c1c(Cl)cccc1Cl ZINC000013588792 562977800 /nfs/dbraw/zinc/97/78/00/562977800.db2.gz YYZMTFWJCLCEEF-UHFFFAOYSA-N -2 3 498.775 5.515 1 0 JKAFHL Cc1ccccc1S(=O)(=O)[N-]c1cccc([C@@H](c2c([O-])c3c(oc2=O)CCCCCC3)C2CC2)c1 ZINC000013744978 562987946 /nfs/dbraw/zinc/98/79/46/562987946.db2.gz AYZGBDUXVJCUNJ-VWLOTQADSA-N -2 3 493.625 5.656 1 0 JKAFHL Cc1cccc(S(=O)(=O)[N-]c2cccc([C@@H](c3c([O-])c4c(oc3=O)CCCCCC4)C3CC3)c2)c1 ZINC000013744982 562987954 /nfs/dbraw/zinc/98/79/54/562987954.db2.gz PDXABVTZQPAMBI-VWLOTQADSA-N -2 3 493.625 5.656 1 0 JKAFHL CCC[C@H](c1cccc([N-]S(=O)(=O)c2ccc(F)cc2)c1)c1c([O-])c2c(oc1=O)CCCCCC2 ZINC000013761708 562990227 /nfs/dbraw/zinc/99/02/27/562990227.db2.gz LLMTYJLMNZMATO-JOCHJYFZSA-N -2 3 499.604 5.876 1 0 JKAFHL CCC[C@@H](c1cccc([N-]S(=O)(=O)c2ccc(F)cc2)c1)c1c([O-])c2c(oc1=O)CCCCCC2 ZINC000013761707 562990247 /nfs/dbraw/zinc/99/02/47/562990247.db2.gz LLMTYJLMNZMATO-QFIPXVFZSA-N -2 3 499.604 5.876 1 0 JKAFHL O=C([O-])CCC(=O)Nc1cc(-c2ccc(-c3c(Cc4ccccc4)oc4ccccc43)cc2)ccc1[O-] ZINC000013806778 562995272 /nfs/dbraw/zinc/99/52/72/562995272.db2.gz IYDHCPVGIXHLRP-UHFFFAOYSA-N -2 3 491.543 6.867 1 0 JKAFHL CCCCc1nc2cc(C)cc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013828069 562998955 /nfs/dbraw/zinc/99/89/55/562998955.db2.gz YGGJZWHGXRDADC-UHFFFAOYSA-N -2 3 466.545 5.281 1 0 JKAFHL CCCCc1nc2cc(C)cc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013828069 562998956 /nfs/dbraw/zinc/99/89/56/562998956.db2.gz YGGJZWHGXRDADC-UHFFFAOYSA-N -2 3 466.545 5.281 1 0 JKAFHL CCCCCc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013832272 562999616 /nfs/dbraw/zinc/99/96/16/562999616.db2.gz UDTXFQIFKYJPKN-UHFFFAOYSA-N -2 3 466.545 5.363 1 0 JKAFHL CCCCCc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013832272 562999617 /nfs/dbraw/zinc/99/96/17/562999617.db2.gz UDTXFQIFKYJPKN-UHFFFAOYSA-N -2 3 466.545 5.363 1 0 JKAFHL CCCCc1nc2ccc(F)c(C(=O)[O-])c2nc1Oc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013832526 562999705 /nfs/dbraw/zinc/99/97/05/562999705.db2.gz LBPBLKOAJHUMQC-UHFFFAOYSA-N -2 3 484.491 5.449 1 0 JKAFHL CCCCc1nc2ccc(F)c(C(=O)[O-])c2nc1Oc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013832526 562999707 /nfs/dbraw/zinc/99/97/07/562999707.db2.gz LBPBLKOAJHUMQC-UHFFFAOYSA-N -2 3 484.491 5.449 1 0 JKAFHL CCCc1c([O-])c(C(=O)c2cccnc2)ccc1OCc1ccc(C=C2SC(=S)[N-]C2=O)cc1 ZINC000026273053 563025219 /nfs/dbraw/zinc/02/52/19/563025219.db2.gz CHUZTWGSWZUAJO-XKZIYDEJSA-N -2 3 490.606 5.879 1 0 JKAFHL CCCc1c([O-])c(C(=O)c2ccncc2)ccc1OCc1ccc(C=C2SC(=S)[N-]C2=O)cc1 ZINC000026280153 563025361 /nfs/dbraw/zinc/02/53/61/563025361.db2.gz HHJIQVYVAADLEY-HMAPJEAMSA-N -2 3 490.606 5.879 1 0 JKAFHL CCCCc1nn(CC(C)(C)C)c(C(=O)[O-])c1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000028244244 563058816 /nfs/dbraw/zinc/05/88/16/563058816.db2.gz YOKSQOSPAQYMKS-UHFFFAOYSA-N -2 3 472.593 5.408 1 0 JKAFHL CCCCc1nn(CC(C)(C)C)c(C(=O)[O-])c1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000028244244 563058817 /nfs/dbraw/zinc/05/88/17/563058817.db2.gz YOKSQOSPAQYMKS-UHFFFAOYSA-N -2 3 472.593 5.408 1 0 JKAFHL CCCCc1nn(CC(C)C)c(C(=O)[O-])c1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000028248307 563058959 /nfs/dbraw/zinc/05/89/59/563058959.db2.gz UEBPGTOWOAVWNV-UHFFFAOYSA-N -2 3 458.566 5.018 1 0 JKAFHL CCCCc1nn(CC(C)C)c(C(=O)[O-])c1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000028248307 563058960 /nfs/dbraw/zinc/05/89/60/563058960.db2.gz UEBPGTOWOAVWNV-UHFFFAOYSA-N -2 3 458.566 5.018 1 0 JKAFHL CC(C)=CCC/C(C)=C/CC/C(C)=C/C[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-])P(=O)([O-])[O-] ZINC000028757275 563077843 /nfs/dbraw/zinc/07/78/43/563077843.db2.gz SPVTYABZHGVPOA-GIPWNLSUSA-N -3 3 491.565 5.154 1 0 JKAFHL O=C([O-])/C=C\C(=O)Nc1cc(-c2ccc(-c3c4ccccc4oc3Cc3ccccc3)cc2)ccc1[O-] ZINC000028757970 563077962 /nfs/dbraw/zinc/07/79/62/563077962.db2.gz XBZZWTLKWFGIOI-MSUUIHNZSA-N -2 3 489.527 6.643 1 0 JKAFHL CCO[C@@H](Cc1ccc(CC[C@H](OC(=S)[N-]CCc2ccccc2)c2ccccc2)cc1)C(=O)[O-] ZINC000028821995 563080955 /nfs/dbraw/zinc/08/09/55/563080955.db2.gz ANDWFMXOLLQHHC-SVBPBHIXSA-N -2 3 491.653 5.527 1 0 JKAFHL CCO[C@@H](Cc1ccc(CC[C@H](OC(=S)[N-]CC2CCCCC2)c2ccccc2)cc1)C(=O)[O-] ZINC000028822021 563080965 /nfs/dbraw/zinc/08/09/65/563080965.db2.gz RGZOJUIBEVPUBK-UIOOFZCWSA-N -2 3 483.674 5.864 1 0 JKAFHL CCCN(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)c1nc(C(F)(F)F)c(C(=O)[O-])s1 ZINC000029461823 563103816 /nfs/dbraw/zinc/10/38/16/563103816.db2.gz UTYKHRLLTOJECH-UHFFFAOYSA-N -2 3 488.495 5.124 1 0 JKAFHL CCCN(Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1)c1nc(C(F)(F)F)c(C(=O)[O-])s1 ZINC000029461823 563103817 /nfs/dbraw/zinc/10/38/17/563103817.db2.gz UTYKHRLLTOJECH-UHFFFAOYSA-N -2 3 488.495 5.124 1 0 JKAFHL C/C1=C/[C@@H]2[C@@H](CC[C@@]3(C)Oc4c(C=O)c([O-])c(C=O)c([O-])c4[C@H](CC(C)C)[C@@H]3CC1)C2(C)C ZINC000100772891 571817129 /nfs/dbraw/zinc/81/71/29/571817129.db2.gz AGTXIGWLMDUUMQ-IALNQKPQSA-N -2 3 454.607 6.412 1 0 endogenous,in-man JKAFHL O=c1c(O)c(-c2ccc([O-])c(Cc3ccccc3)c2)oc2cc([O-])cc(OCc3cccc(O)c3)c12 ZINC000085569481 291603843 /nfs/dbraw/zinc/60/38/43/291603843.db2.gz UEPVPPKXOATTOZ-UHFFFAOYSA-N -2 3 482.488 5.452 1 0 biogenic,in-vitro JKAFHL CC[C@@H](C)C(=O)c1c([O-])c(Cc2c(O)c(C)c([O-])c(C(=O)C(C)C)c2O)c(O)c2c1OC(C)(C)C=C2 ZINC000014585780 560222547 /nfs/dbraw/zinc/22/25/47/560222547.db2.gz CKDCFMPRWZIMFC-CYBMUJFWSA-N -2 3 498.572 5.366 1 0 in-vitro JKAFHL CCCCc1nc2cccc(C(=O)[O-])c2nc1Oc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000001540853 562920880 /nfs/dbraw/zinc/92/08/80/562920880.db2.gz MVEVPCZFYOMXJQ-UHFFFAOYSA-N -2 3 466.501 5.310 1 0 JKAFHL CCCCc1nc2cccc(C(=O)[O-])c2nc1Oc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000001540853 562920882 /nfs/dbraw/zinc/92/08/82/562920882.db2.gz MVEVPCZFYOMXJQ-UHFFFAOYSA-N -2 3 466.501 5.310 1 0 JKAFHL Clc1ccc([N-]c2nnc(CNc3ccc(-c4nnc([N-]c5ccc(Cl)cc5)o4)cc3)o2)cc1 ZINC000001859696 562923587 /nfs/dbraw/zinc/92/35/87/562923587.db2.gz SXATZVSGEAKOQZ-UHFFFAOYSA-N -2 3 494.342 6.526 1 0 JKAFHL CCCc1nn(Cc2ccccc2)c(C(=O)[O-])c1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000003798290 562928405 /nfs/dbraw/zinc/92/84/05/562928405.db2.gz QDIMWMVMRQIJQN-UHFFFAOYSA-N -2 3 478.556 5.020 1 0 JKAFHL CCCc1nn(Cc2ccccc2)c(C(=O)[O-])c1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000003798290 562928406 /nfs/dbraw/zinc/92/84/06/562928406.db2.gz QDIMWMVMRQIJQN-UHFFFAOYSA-N -2 3 478.556 5.020 1 0 JKAFHL O=c1oc2cc([O-])ccc2c([O-])c1C(c1ccc2ccccc2c1)c1c(=O)oc2cc([O-])ccc2c1[O-] ZINC000005835854 562935324 /nfs/dbraw/zinc/93/53/24/562935324.db2.gz GYWHSOLTDQSFAQ-UHFFFAOYSA-N -4 3 494.455 5.055 1 0 JKAFHL O=c1oc2cc([O-])ccc2c([O-])c1C(c1ccc2ccccc2c1)c1c([O-])c2ccc(O)cc2oc1=O ZINC000005835854 562935325 /nfs/dbraw/zinc/93/53/25/562935325.db2.gz GYWHSOLTDQSFAQ-UHFFFAOYSA-N -3 3 494.455 5.055 1 0 JKAFHL O=C([O-])CCC/C=C\C[C@H]1[C@H]([N-]S(=O)(=O)c2ccc(-c3cccs3)s2)[C@@H]2CC[C@H]1C2 ZINC000013521215 562970906 /nfs/dbraw/zinc/97/09/06/562970906.db2.gz WSSYVLXACJHPHA-FQMBLGGNSA-N -2 3 465.662 5.371 1 0 JKAFHL Cc1cccc2c1nc(C1CC1)c(Oc1ccc(-c3ccccc3-c3nnn[n-]3)cc1)c2C(=O)[O-] ZINC000026167837 563023130 /nfs/dbraw/zinc/02/31/30/563023130.db2.gz LBIDHHXLVNOJBY-UHFFFAOYSA-N -2 3 463.497 5.758 1 0 JKAFHL Cc1cccc2c1nc(C1CC1)c(Oc1ccc(-c3ccccc3-c3nn[n-]n3)cc1)c2C(=O)[O-] ZINC000026167837 563023132 /nfs/dbraw/zinc/02/31/32/563023132.db2.gz LBIDHHXLVNOJBY-UHFFFAOYSA-N -2 3 463.497 5.758 1 0 JKAFHL CCCCc1nc2c(n1Cc1ccc(-c3ccccc3-c3nnn[n-]3)cc1)C(=CC(=O)[O-])CCCC2 ZINC000029347923 563101479 /nfs/dbraw/zinc/10/14/79/563101479.db2.gz ZFOQCPWNJMAHLB-HEHNFIMWSA-N -2 3 482.588 5.316 1 0 JKAFHL CCCCc1nc2c(n1Cc1ccc(-c3ccccc3-c3nn[n-]n3)cc1)C(=CC(=O)[O-])CCCC2 ZINC000029347923 563101480 /nfs/dbraw/zinc/10/14/80/563101480.db2.gz ZFOQCPWNJMAHLB-HEHNFIMWSA-N -2 3 482.588 5.316 1 0 JKAFHL CCCCCCC(C)(C)c1cc([O-])c([C@H]2CC(=O)[C@H]3C[C@@H]2C3(C)C)c(OC(=O)/C=C/C(=O)[O-])c1 ZINC000034377258 563113376 /nfs/dbraw/zinc/11/33/76/563113376.db2.gz GSTZHANFXAKPSE-MXTREEOPSA-N -2 3 470.606 5.905 1 0 investigational JKAFHL CC(C)=CCc1c([O-])c(CC=C(C)C)c2c(c1O)C(=O)c1c([O-])cc(C)c(CC=C(C)C)c1[C@@H]2O ZINC000040952062 563159849 /nfs/dbraw/zinc/15/98/49/563159849.db2.gz HAPSTBPDRQRBSO-LJAQVGFWSA-N -2 3 476.613 6.264 1 0 JKAFHL CC(C)Cc1cc(-c2oc3cc([O-])cc(OCCCO)c3c(=O)c2O)cc(Cc2ccccc2)c1[O-] ZINC000085569423 560069894 /nfs/dbraw/zinc/06/98/94/560069894.db2.gz KUSOKOIXRLJTAW-UHFFFAOYSA-N -2 3 490.552 5.127 1 0 biogenic,in-vitro JKAFHL CCCCCC(=O)c1c([O-])c2c(oc3c2c([O-])c(Cl)c(OC)c3Cl)c(Cl)c1OC ZINC000003920916 562929870 /nfs/dbraw/zinc/92/98/70/562929870.db2.gz HANVBLRSGDIVGE-UHFFFAOYSA-N -2 3 461.725 6.738 1 0 JKAFHL O=C([O-])CCCCCCCCCCCOc1ccc2c(c1)occ(-c1ccc([O-])cc1)c2=O ZINC000013864230 563003787 /nfs/dbraw/zinc/00/37/87/563003787.db2.gz NWRLWBHHENCLKZ-UHFFFAOYSA-N -2 3 452.547 6.530 1 0 JKAFHL CCCCCC(=O)Cc1cc([O-])cc(O)c1C(=O)Oc1cc(O)c(C(=O)[O-])c(CCCCC)c1 ZINC000014618068 563006052 /nfs/dbraw/zinc/00/60/52/563006052.db2.gz VZPLPGICHZXOCQ-UHFFFAOYSA-N -2 3 472.534 5.145 1 0 JKAFHL CC[C@@H](C)C(=O)c1c([O-])c(C/C=C(\C)CCC=C(C)C)c([O-])c2c(-c3ccccc3)cc(=O)oc12 ZINC000015120531 563011169 /nfs/dbraw/zinc/01/11/69/563011169.db2.gz NTNREFYHTKELSQ-ZWUNQBBJSA-N -2 3 474.597 7.335 1 0 JKAFHL CCCCc1nc(Cl)c(C(=O)[O-])n1Cc1ccc2oc(-c3ccccc3-c3nnn[n-]3)cc2c1 ZINC000027656807 563049223 /nfs/dbraw/zinc/04/92/23/563049223.db2.gz FXNZPKRQUYILLU-UHFFFAOYSA-N -2 3 476.924 5.219 1 0 JKAFHL CCCCc1nc(Cl)c(C(=O)[O-])n1Cc1ccc2oc(-c3ccccc3-c3nn[n-]n3)cc2c1 ZINC000027656807 563049225 /nfs/dbraw/zinc/04/92/25/563049225.db2.gz FXNZPKRQUYILLU-UHFFFAOYSA-N -2 3 476.924 5.219 1 0 JKAFHL O=S(=O)([N-]c1ccc(Oc2ccc(Cl)cc2[O-])c(Cl)c1)c1cccc2ccccc21 ZINC000028529237 563068408 /nfs/dbraw/zinc/06/84/08/563068408.db2.gz UWZPMPTWOODTSE-UHFFFAOYSA-N -2 3 460.338 6.445 1 0 JKAFHL O=c1c(-c2ccccc2)c([O-])c2sccc2n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000028760895 563078229 /nfs/dbraw/zinc/07/82/29/563078229.db2.gz FLGYVXAXNBHIQV-UHFFFAOYSA-N -2 3 477.549 5.331 1 0 JKAFHL O=c1c(-c2ccccc2)c([O-])c2sccc2n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000028760895 563078230 /nfs/dbraw/zinc/07/82/30/563078230.db2.gz FLGYVXAXNBHIQV-UHFFFAOYSA-N -2 3 477.549 5.331 1 0 JKAFHL CCCN[C@H](c1c(Cl)cc([O-])cc1Cl)[C@H](NCCC)c1c(Cl)cc([O-])cc1Cl ZINC000028768980 563078941 /nfs/dbraw/zinc/07/89/41/563078941.db2.gz NFAUBICPOYADJV-WOJBJXKFSA-N -2 3 466.236 6.493 1 0 JKAFHL CCO[C@H](Cc1ccc(CC[C@@H](OC(=S)[N-]Cc2ccccc2)c2ccccc2)cc1)C(=O)[O-] ZINC000028821983 563080891 /nfs/dbraw/zinc/08/08/91/563080891.db2.gz SEKXQBPSFURDHT-CLJLJLNGSA-N -2 3 477.626 5.484 1 0 JKAFHL CCO[C@@H](Cc1ccc(CC[C@@H](OC(=S)[N-]CC2CCCCC2)c2ccccc2)cc1)C(=O)[O-] ZINC000028822020 563080918 /nfs/dbraw/zinc/08/09/18/563080918.db2.gz RGZOJUIBEVPUBK-FTJBHMTQSA-N -2 3 483.674 5.864 1 0 JKAFHL CCCc1nc(N(CCC)Cc2ccc(-c3ccccc3-c3nnn[n-]3)cc2)sc1C(=O)[O-] ZINC000029409388 563103093 /nfs/dbraw/zinc/10/30/93/563103093.db2.gz TXMIYSPRXNTDDM-UHFFFAOYSA-N -2 3 462.579 5.058 1 0 JKAFHL CCCc1nc(N(CCC)Cc2ccc(-c3ccccc3-c3nn[n-]n3)cc2)sc1C(=O)[O-] ZINC000029409388 563103094 /nfs/dbraw/zinc/10/30/94/563103094.db2.gz TXMIYSPRXNTDDM-UHFFFAOYSA-N -2 3 462.579 5.058 1 0 JKAFHL O=C([O-])c1ccc(-c2ccc(Cc3c(=O)c4ccc([O-])cc4oc3-c3ccc([O-])cc3)cc2)cc1O ZINC000040431079 563143725 /nfs/dbraw/zinc/14/37/25/563143725.db2.gz ZWDGDNDJFJXZIW-UHFFFAOYSA-N -3 3 480.472 5.533 1 0 JKAFHL CC[C@H](C)C(=O)c1c([O-])c(C/C=C(\C)CCC=C(C)C)c2oc(=O)cc([C@@H](O)CC)c2c1[O-] ZINC000045496183 563195745 /nfs/dbraw/zinc/19/57/45/563195745.db2.gz AGOSDMDNYICYIT-YSDUMNIHSA-N -2 3 456.579 6.112 1 0 JKAFHL CC(C)=CCC/C(C)=C/Cc1c(=O)c2c([O-])c(CC=C(C)C)c([O-])cc2oc1-c1ccc(O)cc1[O-] ZINC000013373238 571698995 /nfs/dbraw/zinc/69/89/95/571698995.db2.gz RHAIJKNXAULKGF-VXLYETTFSA-N -3 3 490.596 7.026 1 0 endogenous,in-man JKAFHL CC(C)=CCC/C(C)=C\Cc1c(=O)c2c([O-])c3c(cc2oc1-c1ccc(O)cc1[O-])OC(C)(C)C=C3 ZINC000014688693 571719633 /nfs/dbraw/zinc/71/96/33/571719633.db2.gz SKCPIJZMAFLOJW-NVMNQCDNSA-N -2 3 488.580 6.996 1 0 endogenous,in-man JKAFHL CC(C)=CCC[C@@]1(C)C=Cc2c(-c3cc(=O)c4c([O-])c(CC=C(C)C)c([O-])cc4o3)ccc(O)c2O1 ZINC000095918872 560054835 /nfs/dbraw/zinc/05/48/35/560054835.db2.gz FNQFXUFXQKOQAE-PMERELPUSA-N -2 3 488.580 6.996 1 0 biogenic,in-vitro JKAFHL CC(C)=CCC/C(C)=C/Cc1cc(-c2oc3c(CC=C(C)C)c([O-])cc([O-])c3c(=O)c2O)ccc1[O-] ZINC000034504732 560087211 /nfs/dbraw/zinc/08/72/11/560087211.db2.gz LAJFCURKIQZXBJ-VXLYETTFSA-N -3 3 490.596 7.026 1 0 biogenic,in-vitro JKAFHL CC(C)=CCC/C(C)=C/Cc1cc(-c2oc3c(CC=C(C)C)c([O-])cc([O-])c3c(=O)c2O)ccc1O ZINC000034504732 560087213 /nfs/dbraw/zinc/08/72/13/560087213.db2.gz LAJFCURKIQZXBJ-VXLYETTFSA-N -2 3 490.596 7.026 1 0 biogenic,in-vitro JKAFHL C/C1=C/CC[C@@]2(C)Oc3c(C=O)c([O-])c(C=O)c([O-])c3[C@@H](CC(C)C)[C@H]2[C@@H]2[C@@H](CC1)C2(C)C ZINC000015210134 571735836 /nfs/dbraw/zinc/73/58/36/571735836.db2.gz XJFLMCYKZVYATJ-PWMDRIKESA-N -2 3 454.607 6.412 1 0 endogenous,in-man JKAFHL O=C1O/C(=C\c2ccc([O-])c(Br)c2)C(c2ccc([O-])c(Cl)c2)=C1Br ZINC000001663381 562923174 /nfs/dbraw/zinc/92/31/74/562923174.db2.gz QHIKKPMDFHDGFT-NSIKDUERSA-N -2 3 472.516 5.218 1 0 JKAFHL CCSc1nc2c(C)sc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000001533662 562920524 /nfs/dbraw/zinc/92/05/24/562920524.db2.gz ZOEDEYCGZMEXRS-UHFFFAOYSA-N -2 3 476.587 5.112 1 0 JKAFHL CCSc1nc2c(C)sc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000001533662 562920525 /nfs/dbraw/zinc/92/05/25/562920525.db2.gz ZOEDEYCGZMEXRS-UHFFFAOYSA-N -2 3 476.587 5.112 1 0 JKAFHL Cc1ccc(S(=O)(=O)[N-]c2cccc([C@@H](c3c([O-])c4c(oc3=O)CCCCCC4)C3CC3)c2)cc1 ZINC000013744987 562987933 /nfs/dbraw/zinc/98/79/33/562987933.db2.gz WMWRKGRHVTXXNA-VWLOTQADSA-N -2 3 493.625 5.656 1 0 JKAFHL CCCn1nc(Cc2ccccc2)c(C(=O)[O-])c1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013760998 562989743 /nfs/dbraw/zinc/98/97/43/562989743.db2.gz CPVVUAHCXVDNNG-UHFFFAOYSA-N -2 3 478.556 5.020 1 0 JKAFHL CCCn1nc(Cc2ccccc2)c(C(=O)[O-])c1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013760998 562989744 /nfs/dbraw/zinc/98/97/44/562989744.db2.gz CPVVUAHCXVDNNG-UHFFFAOYSA-N -2 3 478.556 5.020 1 0 JKAFHL CC(C)[C@H](c1cccc([N-]S(=O)(=O)c2ccc(F)cc2)c1)c1c([O-])c2c(oc1=O)CCCCCC2 ZINC000013761712 562990174 /nfs/dbraw/zinc/99/01/74/562990174.db2.gz FDBMQZFGLNMCLV-XMMPIXPASA-N -2 3 499.604 5.732 1 0 JKAFHL CCCCc1nc2cc(Cl)cc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013828072 562998974 /nfs/dbraw/zinc/99/89/74/562998974.db2.gz HAXHSQMTBDCHCE-UHFFFAOYSA-N -2 3 486.963 5.626 1 0 JKAFHL CCCCc1nc2cc(Cl)cc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013828072 562998975 /nfs/dbraw/zinc/99/89/75/562998975.db2.gz HAXHSQMTBDCHCE-UHFFFAOYSA-N -2 3 486.963 5.626 1 0 JKAFHL CC[C@H](C)c1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013832270 562999582 /nfs/dbraw/zinc/99/95/82/562999582.db2.gz GNEUXAAUDSOSCG-INIZCTEOSA-N -2 3 452.518 5.143 1 0 JKAFHL CC[C@H](C)c1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013832270 562999584 /nfs/dbraw/zinc/99/95/84/562999584.db2.gz GNEUXAAUDSOSCG-INIZCTEOSA-N -2 3 452.518 5.143 1 0 JKAFHL CCCCc1nn(-c2ccccc2C)c(C(=O)[O-])c1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013833912 563000665 /nfs/dbraw/zinc/00/06/65/563000665.db2.gz JXROGJXBLOJTEK-UHFFFAOYSA-N -2 3 492.583 5.659 1 0 JKAFHL CCCCc1nn(-c2ccccc2C)c(C(=O)[O-])c1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013833912 563000667 /nfs/dbraw/zinc/00/06/67/563000667.db2.gz JXROGJXBLOJTEK-UHFFFAOYSA-N -2 3 492.583 5.659 1 0 JKAFHL CC(C)=CCC/C(C)=C/Cc1c([O-])c(C(=O)CC(C)C)c2oc(=O)cc(-c3ccccc3)c2c1[O-] ZINC000015120533 563011159 /nfs/dbraw/zinc/01/11/59/563011159.db2.gz DDEGGXJLPSRCOB-XSFVSMFZSA-N -2 3 474.597 7.335 1 0 biogenic,in-vitro JKAFHL O=C([O-])c1c2cc(F)ccc2nc(C2CC2)c1Oc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000026144999 563022278 /nfs/dbraw/zinc/02/22/78/563022278.db2.gz REIHRXQIDRHJTB-UHFFFAOYSA-N -2 3 467.460 5.589 1 0 JKAFHL O=C([O-])c1c2cc(F)ccc2nc(C2CC2)c1Oc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000026144999 563022280 /nfs/dbraw/zinc/02/22/80/563022280.db2.gz REIHRXQIDRHJTB-UHFFFAOYSA-N -2 3 467.460 5.589 1 0 JKAFHL CC1(C)CC2(CC(C)(C)c3cc(Br)c([O-])cc32)c2cc([O-])c(Br)cc21 ZINC000026160562 563022814 /nfs/dbraw/zinc/02/28/14/563022814.db2.gz CIJFECHCVAAGIQ-UHFFFAOYSA-N -2 3 466.213 6.272 1 0 JKAFHL CCCc1c([O-])c(C(=O)c2ccccc2)ccc1OCc1ccc(C=C2SC(=S)[N-]C2=O)cc1 ZINC000026265936 563024911 /nfs/dbraw/zinc/02/49/11/563024911.db2.gz XEODKJBBFMCWBV-HAHDFKILSA-N -2 3 489.618 6.484 1 0 JKAFHL CCCCc1c(Cc2ccc(-c3ccccc3-c3nnn[n-]3)cc2)c(C(=O)[O-])nn1CCCC ZINC000028245867 563058950 /nfs/dbraw/zinc/05/89/50/563058950.db2.gz CODPUXFYQOUEGG-UHFFFAOYSA-N -2 3 458.566 5.162 1 0 JKAFHL CCCCc1c(Cc2ccc(-c3ccccc3-c3nn[n-]n3)cc2)c(C(=O)[O-])nn1CCCC ZINC000028245867 563058952 /nfs/dbraw/zinc/05/89/52/563058952.db2.gz CODPUXFYQOUEGG-UHFFFAOYSA-N -2 3 458.566 5.162 1 0 JKAFHL CCO[C@@H](Cc1ccc(CC[C@H](OC(=S)[N-]Cc2ccccc2)c2ccccc2)cc1)C(=O)[O-] ZINC000028821986 563080870 /nfs/dbraw/zinc/08/08/70/563080870.db2.gz SEKXQBPSFURDHT-UIOOFZCWSA-N -2 3 477.626 5.484 1 0 JKAFHL CCCCCc1nc2c(n1Cc1ccc(-c3ccccc3-c3nnn[n-]3)cc1)C(=CC(=O)[O-])CCCC2 ZINC000029390648 563101667 /nfs/dbraw/zinc/10/16/67/563101667.db2.gz GLWABHJKVIXFLE-RELWKKBWSA-N -2 3 496.615 5.706 1 0 JKAFHL CCCCCc1nc2c(n1Cc1ccc(-c3ccccc3-c3nn[n-]n3)cc1)C(=CC(=O)[O-])CCCC2 ZINC000029390648 563101668 /nfs/dbraw/zinc/10/16/68/563101668.db2.gz GLWABHJKVIXFLE-RELWKKBWSA-N -2 3 496.615 5.706 1 0 JKAFHL O=C([O-])c1cccc2nc(C3CC3)c(Oc3ccc(-c4ccccc4-c4nnn[n-]4)cc3)c(C(=O)[O-])c21 ZINC000029572085 563107813 /nfs/dbraw/zinc/10/78/13/563107813.db2.gz WTNVRSXPPVQREJ-UHFFFAOYSA-N -3 3 493.479 5.148 1 0 JKAFHL O=C([O-])c1cccc2nc(C3CC3)c(Oc3ccc(-c4ccccc4-c4nn[n-]n4)cc3)c(C(=O)[O-])c21 ZINC000029572085 563107814 /nfs/dbraw/zinc/10/78/14/563107814.db2.gz WTNVRSXPPVQREJ-UHFFFAOYSA-N -3 3 493.479 5.148 1 0 JKAFHL CC(C)=CCc1c([O-])c(CC=C(C)C)c2c(c1O)C(=O)c1c([O-])cc(C)c(CC=C(C)C)c1[C@H]2O ZINC000040952065 563159864 /nfs/dbraw/zinc/15/98/64/563159864.db2.gz HAPSTBPDRQRBSO-GDLZYMKVSA-N -2 3 476.613 6.264 1 0 JKAFHL CC(C)c1cc(Oc2c(Br)cc(CP(=O)([O-])[O-])cc2Br)ccc1O ZINC000042888227 563163368 /nfs/dbraw/zinc/16/33/68/563163368.db2.gz OKARMSOGGGWFDN-UHFFFAOYSA-N -2 3 480.089 5.511 1 0 JKAFHL CC(C)c1cc(Oc2c(Br)cc(CCP(=O)([O-])[O-])cc2Br)ccc1O ZINC000045495152 563195419 /nfs/dbraw/zinc/19/54/19/563195419.db2.gz KBVRTIFBFXKNNU-UHFFFAOYSA-N -2 3 494.116 5.553 1 0 JKAFHL CC(C)=CCC/C(C)=C/CC(Cc1cccc(CC=C(C)C)c1)(P(=O)([O-])[O-])P(=O)([O-])[O-] ZINC000059085301 563208818 /nfs/dbraw/zinc/20/88/18/563208818.db2.gz IQMRLGNZZHRYPW-XSFVSMFZSA-N -4 3 470.483 5.872 1 0 JKAFHL CC[C@H](C)C(=O)c1c([O-])c(Cc2c(O)c(C)c([O-])c(C(=O)C(C)C)c2O)c(O)c2c1OC(C)(C)C=C2 ZINC000014585782 291583904 /nfs/dbraw/zinc/58/39/04/291583904.db2.gz CKDCFMPRWZIMFC-ZDUSSCGKSA-N -2 3 498.572 5.366 1 0 biogenic,in-vitro JKAFHL C/C1=C/[C@@H]2[C@@H](CC[C@@]3(C)Oc4c(C=O)c([O-])c(C=O)c([O-])c4[C@H](CC(C)C)[C@H]3CC1)C2(C)C ZINC000015210032 571735777 /nfs/dbraw/zinc/73/57/77/571735777.db2.gz AGTXIGWLMDUUMQ-QZQYQGCYSA-N -2 3 454.607 6.412 1 0 endogenous,in-man JKAFHL C/C1=C/CC[C@@]2(C)Oc3c(C=O)c([O-])c(C=O)c([O-])c3[C@H](CC(C)C)[C@@H]2[C@@H]2[C@@H](CC1)C2(C)C ZINC000015210126 571735987 /nfs/dbraw/zinc/73/59/87/571735987.db2.gz XJFLMCYKZVYATJ-LKNLEGSMSA-N -2 3 454.607 6.412 1 0 endogenous,in-man JKAFHL CCCCc1nn(Cc2ccccc2)c(C(=O)[O-])c1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000001537861 562920708 /nfs/dbraw/zinc/92/07/08/562920708.db2.gz CHJNTVVKAIMAEW-UHFFFAOYSA-N -2 3 492.583 5.410 1 0 JKAFHL CCCCc1nn(Cc2ccccc2)c(C(=O)[O-])c1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000001537861 562920709 /nfs/dbraw/zinc/92/07/09/562920709.db2.gz CHJNTVVKAIMAEW-UHFFFAOYSA-N -2 3 492.583 5.410 1 0 JKAFHL CC(C)=CCc1c2c(c([O-])c3c(=O)c4c(oc13)-c1ccc([O-])cc1O[C@@H]4C=C(C)C)C=CC(C)(C)O2 ZINC000001658456 562922901 /nfs/dbraw/zinc/92/29/01/562922901.db2.gz NECAWZYXMSKYRB-JOCHJYFZSA-N -2 3 486.564 6.964 1 0 JKAFHL CC[C@@H](C)C(=O)c1c([O-])c(C/C=C(\C)CCC=C(C)C)c([O-])c2c([C@@H](O)CC)cc(=O)oc12 ZINC000005766161 562934823 /nfs/dbraw/zinc/93/48/23/562934823.db2.gz PVNISOOZUQFLJH-IZUCHYEISA-N -2 3 456.579 6.112 1 0 JKAFHL Cc1ccc(S(=O)(=O)[N-]c2cccc([C@H](c3c([O-])c4c(oc3=O)CCCCCC4)C3CC3)c2)cc1 ZINC000013744985 562987961 /nfs/dbraw/zinc/98/79/61/562987961.db2.gz WMWRKGRHVTXXNA-RUZDIDTESA-N -2 3 493.625 5.656 1 0 JKAFHL O=C([O-])/C=C/C(=O)Nc1cc(-c2ccc(-c3c4ccccc4oc3Cc3ccccc3)cc2)ccc1[O-] ZINC000013806781 562995251 /nfs/dbraw/zinc/99/52/51/562995251.db2.gz XBZZWTLKWFGIOI-WUKNDPDISA-N -2 3 489.527 6.643 1 0 JKAFHL CCCCc1nc2ccc(C)c(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013828075 562998901 /nfs/dbraw/zinc/99/89/01/562998901.db2.gz ASTUBQXUYGZCJD-UHFFFAOYSA-N -2 3 466.545 5.281 1 0 JKAFHL CCCCc1nc2ccc(C)c(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013828075 562998903 /nfs/dbraw/zinc/99/89/03/562998903.db2.gz ASTUBQXUYGZCJD-UHFFFAOYSA-N -2 3 466.545 5.281 1 0 JKAFHL CCCc1nc(-n2cccc2)c(C=C(C)C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013832380 562999753 /nfs/dbraw/zinc/99/97/53/562999753.db2.gz HDZJQEFIAGDEDS-HTXNQAPBSA-N -2 3 493.571 5.010 1 0 JKAFHL CCCc1nc(-n2cccc2)c(C=C(C)C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013832380 562999754 /nfs/dbraw/zinc/99/97/54/562999754.db2.gz HDZJQEFIAGDEDS-HTXNQAPBSA-N -2 3 493.571 5.010 1 0 JKAFHL O=C([O-])c1c2ccc(Cl)cc2nc(C2CC2)c1Oc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000026168235 563023151 /nfs/dbraw/zinc/02/31/51/563023151.db2.gz BPQVUAYRJOBEFG-UHFFFAOYSA-N -2 3 483.915 6.103 1 0 JKAFHL O=C([O-])c1c2ccc(Cl)cc2nc(C2CC2)c1Oc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000026168235 563023152 /nfs/dbraw/zinc/02/31/52/563023152.db2.gz BPQVUAYRJOBEFG-UHFFFAOYSA-N -2 3 483.915 6.103 1 0 JKAFHL CCCCc1nn(C2CCC2)c(C(=O)[O-])c1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000028250251 563058969 /nfs/dbraw/zinc/05/89/69/563058969.db2.gz UXKUZXLEHSECAB-UHFFFAOYSA-N -2 3 456.550 5.087 1 0 JKAFHL CCCCc1nn(C2CCC2)c(C(=O)[O-])c1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000028250251 563058970 /nfs/dbraw/zinc/05/89/70/563058970.db2.gz UXKUZXLEHSECAB-UHFFFAOYSA-N -2 3 456.550 5.087 1 0 JKAFHL CCO[C@H](Cc1ccc(CC[C@@H](OC(=S)[N-]CCc2ccccc2)c2ccccc2)cc1)C(=O)[O-] ZINC000028821989 563080864 /nfs/dbraw/zinc/08/08/64/563080864.db2.gz ANDWFMXOLLQHHC-KAYWLYCHSA-N -2 3 491.653 5.527 1 0 JKAFHL CCO[C@H](Cc1ccc(CC[C@H](OC(=S)[N-]Cc2ccccc2)c2ccccc2)cc1)C(=O)[O-] ZINC000028821984 563080889 /nfs/dbraw/zinc/08/08/89/563080889.db2.gz SEKXQBPSFURDHT-IZZNHLLZSA-N -2 3 477.626 5.484 1 0 JKAFHL CCO[C@@H](Cc1ccc(CC[C@@H](OC(=S)[N-]CCc2ccccc2)c2ccccc2)cc1)C(=O)[O-] ZINC000028821994 563080970 /nfs/dbraw/zinc/08/09/70/563080970.db2.gz ANDWFMXOLLQHHC-SXOMAYOGSA-N -2 3 491.653 5.527 1 0 JKAFHL O=C([O-])c1ccc(-c2cccc(Cc3c(=O)c4ccc([O-])cc4oc3-c3ccc([O-])cc3)c2)cc1O ZINC000040898085 563154282 /nfs/dbraw/zinc/15/42/82/563154282.db2.gz XGNILTLPKCNEIY-UHFFFAOYSA-N -3 3 480.472 5.533 1 0 JKAFHL CC(C)=CCC/C(C)=C/Cc1c(=O)c2ccc([O-])c(CC=C(C)C)c2oc1-c1ccc(O)cc1[O-] ZINC000014688691 571719794 /nfs/dbraw/zinc/71/97/94/571719794.db2.gz HCSUUBNHCMBDJW-KEBDBYFISA-N -2 3 474.597 7.321 1 0 endogenous,in-man JKAFHL C/C1=C\[C@H]2[C@@H](CC[C@]3(C)Oc4c(C=O)c([O-])c(C=O)c([O-])c4[C@@H](CC(C)C)[C@H]3CC1)C2(C)C ZINC000033831136 291551948 /nfs/dbraw/zinc/55/19/48/291551948.db2.gz AGTXIGWLMDUUMQ-CAWNTQMTSA-N -2 3 454.607 6.412 1 0 biogenic,in-vitro JKAFHL CC(C)=CCC[C@@]1(C)C=Cc2c([O-])c(-c3oc4cc([O-])cc([O-])c4c(=O)c3CC=C(C)C)ccc2O1 ZINC000014690589 560224439 /nfs/dbraw/zinc/22/44/39/560224439.db2.gz JGWYWHQILBNHBH-PMERELPUSA-N -3 3 488.580 6.996 1 0 biogenic,in-vitro JKAFHL C/C1=C/CC[C@@]2(C)Oc3c(C=O)c([O-])c(C=O)c([O-])c3[C@H](CC(C)C)[C@H]2[C@@H]2[C@@H](CC1)C2(C)C ZINC000015210131 571735941 /nfs/dbraw/zinc/73/59/41/571735941.db2.gz XJFLMCYKZVYATJ-VPQGYOAQSA-N -2 3 454.607 6.412 1 0 endogenous,in-man JKAFHL C/C1=C/CC[C@@]2(C)Oc3c(C=O)c([O-])c(C=O)c([O-])c3[C@@H](CC(C)C)[C@@H]2[C@@H]2[C@@H](CC1)C2(C)C ZINC000015210128 571736050 /nfs/dbraw/zinc/73/60/50/571736050.db2.gz XJFLMCYKZVYATJ-JBKROCBCSA-N -2 3 454.607 6.412 1 0 endogenous,in-man JKAFHL CCCc1nc2ccccc2c(C(=O)[O-])c1Oc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000000833546 562919083 /nfs/dbraw/zinc/91/90/83/562919083.db2.gz RGKALWPQVOBTCL-UHFFFAOYSA-N -2 3 451.486 5.525 1 0 JKAFHL CCCc1nc2ccccc2c(C(=O)[O-])c1Oc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000000833546 562919085 /nfs/dbraw/zinc/91/90/85/562919085.db2.gz RGKALWPQVOBTCL-UHFFFAOYSA-N -2 3 451.486 5.525 1 0 JKAFHL CC(C)=CCc1c2c(c([O-])c3c(=O)c4c(oc13)-c1ccc([O-])cc1O[C@H]4C=C(C)C)C=CC(C)(C)O2 ZINC000006018644 562936482 /nfs/dbraw/zinc/93/64/82/562936482.db2.gz NECAWZYXMSKYRB-QFIPXVFZSA-N -2 3 486.564 6.964 1 0 JKAFHL O=C([O-])CCCCCCCOc1ccc(NC(=O)c2c([O-])[n-]c3cccc(Cl)c3c2=O)cc1 ZINC000013440349 562962978 /nfs/dbraw/zinc/96/29/78/562962978.db2.gz BCEFOWAVZYKANB-UHFFFAOYSA-N -3 3 472.925 5.356 1 0 JKAFHL O=C([O-])CCCCCCCOc1ccc(NC(=O)c2c(O)nc3cccc(Cl)c3c2[O-])cc1 ZINC000013440349 562962980 /nfs/dbraw/zinc/96/29/80/562962980.db2.gz BCEFOWAVZYKANB-UHFFFAOYSA-N -2 3 472.925 5.356 1 0 JKAFHL CC(C)=CCC/C(C)=C/CC/C(C)=C/C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-])P(=O)([O-])[O-] ZINC000013489398 562968707 /nfs/dbraw/zinc/96/87/07/562968707.db2.gz SPVTYABZHGVPOA-VYYGCETASA-N -3 3 491.565 5.154 1 0 JKAFHL CCCc1c(CCC(=O)[O-])cccc1OCCCOc1cc([O-])c(-c2cc[nH]n2)cc1CC ZINC000013738051 562986449 /nfs/dbraw/zinc/98/64/49/562986449.db2.gz QOBONSZOWLLZIW-UHFFFAOYSA-N -2 3 452.551 5.162 1 0 JKAFHL Cc1ccccc1S(=O)(=O)[N-]c1cccc([C@H](c2c([O-])c3c(oc2=O)CCCCCC3)C2CC2)c1 ZINC000013744975 562987907 /nfs/dbraw/zinc/98/79/07/562987907.db2.gz AYZGBDUXVJCUNJ-RUZDIDTESA-N -2 3 493.625 5.656 1 0 JKAFHL CC(C)[C@@H](c1cccc([N-]S(=O)(=O)c2ccc(F)cc2)c1)c1c([O-])c2c(oc1=O)CCCCCC2 ZINC000013761711 562990152 /nfs/dbraw/zinc/99/01/52/562990152.db2.gz FDBMQZFGLNMCLV-DEOSSOPVSA-N -2 3 499.604 5.732 1 0 JKAFHL CC[C@@H](C)c1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013832269 562999609 /nfs/dbraw/zinc/99/96/09/562999609.db2.gz GNEUXAAUDSOSCG-MRXNPFEDSA-N -2 3 452.518 5.143 1 0 JKAFHL CC[C@@H](C)c1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013832269 562999610 /nfs/dbraw/zinc/99/96/10/562999610.db2.gz GNEUXAAUDSOSCG-MRXNPFEDSA-N -2 3 452.518 5.143 1 0 JKAFHL O=C([O-])Cc1cc(Cl)c(Oc2ccc([O-])c(C(=O)NCCc3ccccc3)c2)c(Cl)c1 ZINC000014969350 563009543 /nfs/dbraw/zinc/00/95/43/563009543.db2.gz JWLVVPFLXSEKNK-UHFFFAOYSA-N -2 3 460.313 5.091 1 0 JKAFHL CCCc1c([O-])c(C(=O)c2ccccc2)ccc1COc1ccc(C=C2SC(=S)[N-]C2=O)cc1 ZINC000026273048 563025215 /nfs/dbraw/zinc/02/52/15/563025215.db2.gz BPJRZNNZUJYBEJ-HAHDFKILSA-N -2 3 489.618 6.484 1 0 JKAFHL CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)[C@@H](CC1CCCCC1)C(=O)[O-] ZINC000027089015 563039500 /nfs/dbraw/zinc/03/95/00/563039500.db2.gz KOQUAMAKIYUHPT-VWLOTQADSA-N -2 3 489.620 5.476 1 0 JKAFHL CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1)[C@@H](CC1CCCCC1)C(=O)[O-] ZINC000027089015 563039501 /nfs/dbraw/zinc/03/95/01/563039501.db2.gz KOQUAMAKIYUHPT-VWLOTQADSA-N -2 3 489.620 5.476 1 0 JKAFHL CCO[C@H](Cc1ccc(CC[C@H](OC(=S)[N-]CCc2ccccc2)c2ccccc2)cc1)C(=O)[O-] ZINC000028821990 563080977 /nfs/dbraw/zinc/08/09/77/563080977.db2.gz ANDWFMXOLLQHHC-RRPNLBNLSA-N -2 3 491.653 5.527 1 0 JKAFHL CCCCN(Cc1ccc([O-])c(Cl)c1)c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1 ZINC000034946705 563117564 /nfs/dbraw/zinc/11/75/64/563117564.db2.gz WOBTZYHUGUOYFA-UHFFFAOYSA-N -2 3 455.826 6.165 1 0 JKAFHL CC(C)N(C(=O)[C@H]1CC[C@@H]2[C@H]3CC=C4C=C(P(=O)([O-])[O-])CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C ZINC000036152886 563122841 /nfs/dbraw/zinc/12/28/41/563122841.db2.gz NQPRMLZAGJVYPH-YTUIUPOLSA-N -2 3 463.599 5.882 1 0 JKAFHL CC(C)=CCc1ccc(-c2oc3c(CC=C(C)C)c([O-])c4c(c3c(=O)c2O)OC(C)(C)CC4)cc1[O-] ZINC000040379582 563137327 /nfs/dbraw/zinc/13/73/27/563137327.db2.gz MBIMXMBSWOGVPF-UHFFFAOYSA-N -2 3 490.596 6.698 1 0 in-vitro JKAFHL CC(C)c1cc(Oc2c(Br)cc(NCP(=O)([O-])[O-])cc2Br)ccc1O ZINC000040863003 563150445 /nfs/dbraw/zinc/15/04/45/563150445.db2.gz YZCJJTBDQXIRJA-UHFFFAOYSA-N -2 3 495.104 5.380 1 0 JKAFHL O=P([O-])([O-])C(Cc1ccc(Cl)cc1Cl)(Cc1ccc(Cl)cc1Cl)P(=O)([O-])[O-] ZINC000040972375 563161365 /nfs/dbraw/zinc/16/13/65/563161365.db2.gz HOUGVWVFZPBNCB-UHFFFAOYSA-N -4 3 494.031 5.137 1 0 in-vitro JKAFHL COc1ccc(C=C2c3cccc([O-])c3C(=O)c3c([O-])cccc32)cc1OCc1ccccc1 ZINC000058502035 563206669 /nfs/dbraw/zinc/20/66/69/563206669.db2.gz QCPLNQDEWKEYBR-UHFFFAOYSA-N -2 3 450.490 5.819 1 0 JKAFHL