smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)=CCc1c([O-])c(CC2=C([O-])C(C)=C([O-])[C@](CC=C(C)C)(C(=O)C(C)C)C2=O)c(O)c(C(=O)C(C)C)c1O ZINC000005543176 561696487 /nfs/dbraw/zinc/69/64/87/561696487.db2.gz GMXLMLBRZDSTNV-YTTGMZPUSA-N -3 3 554.680 6.488 1 30 KKEFHL COc1cc(S(=O)(=O)[N-]c2ccc(-c3csc(/N=C\c4ccccc4[O-])n3)cc2)ccc1Cl ZINC000005579453 561696770 /nfs/dbraw/zinc/69/67/70/561696770.db2.gz JXNMNOVCKPZDFB-MXAYSNPKSA-N -2 3 500.001 5.729 1 30 KKEFHL CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(=O)N([O-])CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(C)C)C(C)C)C(=O)[O-] ZINC000027413131 561856713 /nfs/dbraw/zinc/85/67/13/561856713.db2.gz PXUWTTGESKSBIO-LTRUTXAQSA-N -2 3 666.926 5.008 1 30 KKEFHL Cc1cc(SC2=C([O-])O[C@@](C)(CCc3ccc(O)cc3)CC2=O)c(C(C)(C)C)cc1[N-]S(=O)(=O)c1ccc(C(F)(F)F)cc1 ZINC000027986025 561892248 /nfs/dbraw/zinc/89/22/48/561892248.db2.gz AWPYNEKNUYDHHS-HKBQPEDESA-N -2 3 649.753 8.018 1 30 KKEFHL Cc1cc(SC2=C([O-])C[C@](C)(CCc3ccc(O)cc3)OC2=O)c(C(C)(C)C)cc1[N-]S(=O)(=O)c1ccc(C(F)(F)F)cc1 ZINC000027986025 561892250 /nfs/dbraw/zinc/89/22/50/561892250.db2.gz AWPYNEKNUYDHHS-HKBQPEDESA-N -2 3 649.753 8.018 1 30 KKEFHL Cc1cc(SC2=C([O-])O[C@@](CCc3ccc(O)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000027995781 561893723 /nfs/dbraw/zinc/89/37/23/561893723.db2.gz FDHGTZHQDKYHEJ-MGBGTMOVSA-N -2 3 627.800 7.774 1 30 KKEFHL Cc1cc(SC2=C([O-])C[C@](CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000027995781 561893725 /nfs/dbraw/zinc/89/37/25/561893725.db2.gz FDHGTZHQDKYHEJ-MGBGTMOVSA-N -2 3 627.800 7.774 1 30 KKEFHL COc1ccc(C2=CC(=O)[C@H]3C(=O)C=C([O-])C(c4cc(-c5cc([O-])c6c(=O)cc(OC)cc-6o5)ccc4OC)[C@@H]3O2)cc1 ZINC000028462561 561925543 /nfs/dbraw/zinc/92/55/43/561925543.db2.gz MFSBODFLFYAJJW-SAIUNTKASA-N -2 3 582.561 5.541 1 30 KKEFHL O=C(/C=C/c1ccc([O-])c(Br)c1)c1ccc(C(=O)/C=C/c2ccc([O-])c(Br)c2)cc1 ZINC000029051329 561994359 /nfs/dbraw/zinc/99/43/59/561994359.db2.gz HGPZXTAAVVJUOE-UVEKSMONSA-N -2 3 528.196 6.415 1 30 KKEFHL COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC(=O)c5c(cc([O-])c(O)c5C(=O)[O-])[C@]4(C)CC[C@@]3(C)[C@@H]2C1 ZINC000034194807 562038320 /nfs/dbraw/zinc/03/83/20/562038320.db2.gz DXDSZUXZQIKMRQ-GMZGOHOASA-N -2 3 510.627 5.762 1 30 KKEFHL COc1cc([O-])c([C@H](/C=C/C[C@@H](O)CCc2ccccc2)c2ccc(O)cc2)c([O-])c1C(=O)/C=C\c1ccccc1 ZINC000095909422 560059860 /nfs/dbraw/zinc/05/98/60/560059860.db2.gz DJTINKKXBIBDGX-IHFDRAICSA-N -2 3 550.651 6.780 1 30 biogenic,in-vitro KKEFHL CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCCC)cc1)[C@@H](O)CP(=O)([O-])[O-] ZINC000043569449 562649784 /nfs/dbraw/zinc/64/97/84/562649784.db2.gz AWEJJSWIKUDSSB-NSOVKSMOSA-N -2 3 541.710 6.523 1 30 KKEFHL CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)[C@@H](O)CP(=O)([O-])[O-] ZINC000043569690 562649874 /nfs/dbraw/zinc/64/98/74/562649874.db2.gz JIPHEQXXLRCPTP-ACHIHNKUSA-N -2 3 589.754 7.313 1 30 KKEFHL CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ncc(C)c(OC)c2C)cc1)[C@@H](F)CP(=O)([O-])[O-] ZINC000043640865 562650383 /nfs/dbraw/zinc/65/03/83/562650383.db2.gz HGERDRNNAMPFFH-ACHIHNKUSA-N -2 3 650.813 8.310 1 30 KKEFHL CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)[C@H](O)CP(=O)([O-])[O-] ZINC000043641050 562650476 /nfs/dbraw/zinc/65/04/76/562650476.db2.gz BMJHMYGWUHEBIP-RRPNLBNLSA-N -2 3 522.667 6.215 1 30 KKEFHL C=C1[C@H](C[C@@H]2C(C)=CC[C@H]3C(=O)C(OC)=CC(=O)[C@@]23c2cc(=O)c3c([O-])cc([O-])cc3o2)[C@@]2(C)CCC[C@@](C)(C=O)[C@@H]2C[C@@H]1O ZINC000049777775 562680497 /nfs/dbraw/zinc/68/04/97/562680497.db2.gz AXSSBKMBBDXDQZ-AOIUAGPTSA-N -2 3 616.707 5.045 1 30 KKEFHL CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2cc(C)c(OC)c(C)c2)cc1)[C@@H](O)CP(=O)([O-])[O-] ZINC000066251963 562714651 /nfs/dbraw/zinc/71/46/51/562714651.db2.gz HCRXIHNNLXWGPF-HEVIKAOCSA-N -2 3 647.834 7.938 1 30 KKEFHL CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2cc(C)cc(C)c2)cc1)[C@H](O)CP(=O)([O-])[O-] ZINC000066258738 562715074 /nfs/dbraw/zinc/71/50/74/562715074.db2.gz LBKGTEOYGAYPLT-SZAHLOSFSA-N -2 3 617.808 7.930 1 30 KKEFHL Cc1cc(SC2=C([O-])O[C@@](CCc3ccc(O)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1[N-]S(=O)(=O)c1ccc(C#N)cc1 ZINC000070454667 562716346 /nfs/dbraw/zinc/71/63/46/562716346.db2.gz JNSPDICZHPJURU-UUWRZZSWSA-N -2 3 634.820 7.507 1 30 KKEFHL Cc1cc(SC2=C([O-])C[C@](CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1[N-]S(=O)(=O)c1ccc(C#N)cc1 ZINC000070454667 562716347 /nfs/dbraw/zinc/71/63/47/562716347.db2.gz JNSPDICZHPJURU-UUWRZZSWSA-N -2 3 634.820 7.507 1 30 KKEFHL O=C(CN1CC(=Cc2ccc([O-])c(Br)c2)C(=O)C(=Cc2ccc([O-])c(Br)c2)C1)c1ccccc1 ZINC000072107043 562721120 /nfs/dbraw/zinc/72/11/20/562721120.db2.gz YMCNZNWYMGFVDY-CLVAPQHMSA-N -2 3 583.276 5.857 1 30 KKEFHL COc1cc(OC(=O)c2c(C)cc(OC(=O)c3c(C)c(C)c(OC(=O)[C@@]4(O)C(C)=CC(=O)C(C)=C4OC)c(Cl)c3[O-])c(C)c2O)c(C)c(C)c1C(=O)[O-] ZINC000085728343 562753350 /nfs/dbraw/zinc/75/33/50/562753350.db2.gz AFEAZMLLVJMACB-KXQOOQHDSA-N -2 3 753.153 5.833 1 30 KKEFHL O=C(c1ccccc1Cc1cccs1)N(O)CC[C@H](c1ccc(Cl)c(Cl)c1)P(=O)([O-])[O-] ZINC000096273648 562794600 /nfs/dbraw/zinc/79/46/00/562794600.db2.gz RNHFOWGQTCFQEC-HXUWFJFHSA-N -2 3 500.340 5.786 1 30 KKEFHL Cc1cc2c(c([O-])c1-c1c(C)cc3c(c1[O-])C(=CN[C@H](CO)Cc1ccccc1)C(=O)C(=O)C3C(C)C)C(=CN[C@H](CO)Cc1ccccc1)C(=O)C(=O)C2C(C)C ZINC000150541834 562844220 /nfs/dbraw/zinc/84/42/20/562844220.db2.gz CKTQBCPTHBKRDI-GDKVXFNHSA-N -2 3 784.950 7.465 1 30 KKEFHL C=C(C)[C@H](O)Cc1c2oc3c(c2c(O)c(C(=O)[C@H](C)CC)c1[O-])c([O-])c(CC=C(C)C)c(O)c3C(=O)[C@H](C)CC ZINC000238777010 562881219 /nfs/dbraw/zinc/88/12/19/562881219.db2.gz WXPMFVVMYYHSEH-MBOZVWFJSA-N -2 3 552.664 6.854 1 30 KKEFHL [O-]C(C1=C(NNC2=C(C([O-])(C(F)(F)Cl)C(F)(F)Cl)CCC2)CCC1)(C(F)(F)Cl)C(F)(F)Cl ZINC000299844271 562889258 /nfs/dbraw/zinc/88/92/58/562889258.db2.gz FAYSHFCADZNKIX-UBGPSYSGSA-N -2 3 562.112 6.172 1 30 KKEFHL COc1c(Br)cc(C2=C(C(=O)c3cc(Br)c([O-])c(Br)c3)C(=O)O/C2=C\c2ccc([O-])cc2)cc1Br ZINC000473129632 562900067 /nfs/dbraw/zinc/90/00/67/562900067.db2.gz IBROBMSYYAPFIE-SWNXQHNESA-N -2 3 729.997 7.391 1 30 KKEFHL CCCCCC(=O)c1c(O)c([C@@H](C2=C([O-])C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)c([O-])c2c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@H]2C(C)C ZINC000473131318 562900169 /nfs/dbraw/zinc/90/01/69/562900169.db2.gz ONHJVOVFAJTQMC-VXKWHMMOSA-N -2 3 678.863 8.207 1 30 KKEFHL O=C(C1=C(c2ccc([O-])cc2)/C(=C/c2ccc([O-])c(Br)c2)OC1=O)c1ccc([O-])c(Br)c1 ZINC000473133089 562900297 /nfs/dbraw/zinc/90/02/97/562900297.db2.gz XEEFBZWDCQZVIL-JMIUGGIZSA-N -3 3 558.178 5.563 1 30 KKEFHL C=C(C)[C@H]1CC[C@@]2(C(=O)[O-])CC[C@@]3(C)[C@@H](CC[C@H]4[C@@]5(C)[C@@H](CC[C@@]43C)C(C)(C)[C@@H](OC(=O)c3ccc([O-])c(O)c3)[C@@H]5C(=O)[O-])[C@H]12 ZINC000118937387 574412701 /nfs/dbraw/zinc/41/27/01/574412701.db2.gz FGJNOXMHWXEMHU-CHZJYKOASA-N -3 3 622.799 7.286 1 30 endogenous,in-man KKEFHL O=C([O-])c1cc(Br)cc(C(=O)/C=C/c2cccc(/C=C/c3ccc4ccccc4n3)c2)c1[O-] ZINC000026020164 561766725 /nfs/dbraw/zinc/76/67/25/561766725.db2.gz FIJKMECDVUAIRF-BLTLMDCKSA-N -2 3 500.348 6.468 1 30 KKEFHL COc1ccc(C2=CC(=O)[C@@H]3C(=O)C=C([O-])C(c4cc(-c5cc([O-])c6c(=O)cc(OC)cc-6o5)ccc4OC)[C@@H]3O2)cc1 ZINC000028462565 561925518 /nfs/dbraw/zinc/92/55/18/561925518.db2.gz MFSBODFLFYAJJW-LQJZCPKCSA-N -2 3 582.561 5.541 1 30 KKEFHL COc1ccc(C2=CC(=O)[C@H]3C(=O)C=C([O-])C(c4cc(-c5cc(=O)c6c([O-])cc([O-])cc6o5)ccc4OC)[C@H]3O2)cc1 ZINC000028462553 561925529 /nfs/dbraw/zinc/92/55/29/561925529.db2.gz FRHGBLVZVQKHOI-ROJLCIKYSA-N -3 3 568.534 5.238 1 30 KKEFHL CN(Cc1cc(Cl)cc(-c2cc(-c3cc(C(F)(F)F)ccc3Cl)c(C#N)c(=O)[n-]2)c1[O-])C(=O)CCN1CCOCC1 ZINC000028821581 561966428 /nfs/dbraw/zinc/96/64/28/561966428.db2.gz XRIKNQGWIFGWFZ-UHFFFAOYSA-N -2 3 609.432 5.705 1 30 KKEFHL Cc1cc(SC2=C([O-])O[C@](C)(CCc3ccc(O)cc3)CC2=O)c(C(C)(C)C)cc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000038155916 562068162 /nfs/dbraw/zinc/06/81/62/562068162.db2.gz LHODDMCEAJNCOY-WJOKGBTCSA-N -2 3 599.746 7.138 1 30 KKEFHL Cc1cc(SC2=C([O-])C[C@@](C)(CCc3ccc(O)cc3)OC2=O)c(C(C)(C)C)cc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000038155916 562068163 /nfs/dbraw/zinc/06/81/63/562068163.db2.gz LHODDMCEAJNCOY-WJOKGBTCSA-N -2 3 599.746 7.138 1 30 KKEFHL Cc1cc(SC2=C([O-])O[C@](CCc3ccc(O)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000038155927 562068275 /nfs/dbraw/zinc/06/82/75/562068275.db2.gz FDHGTZHQDKYHEJ-XIFFEERXSA-N -2 3 627.800 7.774 1 30 KKEFHL Cc1cc(SC2=C([O-])C[C@@](CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000038155927 562068276 /nfs/dbraw/zinc/06/82/76/562068276.db2.gz FDHGTZHQDKYHEJ-XIFFEERXSA-N -2 3 627.800 7.774 1 30 KKEFHL CCCCCCCCCCOC(=O)CCNC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)NCP(=O)([O-])[O-] ZINC000043397088 562648212 /nfs/dbraw/zinc/64/82/12/562648212.db2.gz DCLCDQMUGHFQPL-HHHXNRCGSA-N -2 3 546.645 5.180 1 30 KKEFHL CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCCC)cc1)[C@H](O)CP(=O)([O-])[O-] ZINC000043569447 562649805 /nfs/dbraw/zinc/64/98/05/562649805.db2.gz AWEJJSWIKUDSSB-WUFINQPMSA-N -2 3 541.710 6.523 1 30 KKEFHL C=C(C)c1cc2c(oc3cc([O-])c(CC=C(C)C)c([O-])c3c2=O)c2c1C(=O)C([O-])=C(CC=C(C)C)C2=O ZINC000049089787 562664444 /nfs/dbraw/zinc/66/44/44/562664444.db2.gz DSVHQYRQFHXUGW-UHFFFAOYSA-N -3 3 500.547 6.447 1 30 KKEFHL C=CCCOc1cc(=O)c2c([O-])c([O-])c(-c3ccc4c(c3)O[C@@H](c3ccc(OCCC=C)c(OC)c3)[C@H](CO)O4)oc-2c1 ZINC000049694905 562669892 /nfs/dbraw/zinc/66/98/92/562669892.db2.gz JGWZSZSEHHNPCR-IUDBTDONSA-N -2 3 588.609 5.663 1 30 KKEFHL C=CCCOc1cc(=O)c2c([O-])c([O-])c(-c3ccc4c(c3)O[C@H](c3ccc(OCCC=C)c(OC)c3)[C@@H](CO)O4)oc-2c1 ZINC000049694906 562669983 /nfs/dbraw/zinc/66/99/83/562669983.db2.gz JGWZSZSEHHNPCR-AKGWNBJDSA-N -2 3 588.609 5.663 1 30 KKEFHL O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2cc(C(F)(F)F)cc(C(F)(F)F)c2)sc1[N-]c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000049888816 562691479 /nfs/dbraw/zinc/69/14/79/562691479.db2.gz VVVZEDXAORNYHA-UHFFFAOYSA-N -2 3 647.419 8.276 1 30 KKEFHL Cc1cc(SC2=C([O-])O[C@](CCc3ccc(O)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1[N-]S(=O)(=O)c1ccc(Cl)cc1 ZINC000058534322 562698692 /nfs/dbraw/zinc/69/86/92/562698692.db2.gz NOOQOYNFUCWYFD-XIFFEERXSA-N -2 3 644.255 8.289 1 30 KKEFHL Cc1cc(SC2=C([O-])C[C@@](CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1[N-]S(=O)(=O)c1ccc(Cl)cc1 ZINC000058534322 562698693 /nfs/dbraw/zinc/69/86/93/562698693.db2.gz NOOQOYNFUCWYFD-XIFFEERXSA-N -2 3 644.255 8.289 1 30 KKEFHL CN([O-])C(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@H]([N-]S(=O)(=O)C(F)(F)F)CC[C@@]34C)[C@@H]2C1 ZINC000064527609 562707043 /nfs/dbraw/zinc/70/70/43/562707043.db2.gz SOEXDDXZNDZBHI-RQJBKSHJSA-N -2 3 630.814 6.623 1 30 KKEFHL COc1cc([O-])c([C@H](/C=C/C[C@H](O)CCc2ccc(O)cc2)c2ccc(O)cc2)c([O-])c1C(=O)/C=C/c1ccccc1 ZINC000082152295 562740057 /nfs/dbraw/zinc/74/00/57/562740057.db2.gz CHMHCJPJPCCBKX-CJIDPTHHSA-N -2 3 566.650 6.486 1 30 KKEFHL O=C(c1ccccc1Cc1cccs1)N(O)CC[C@@H](c1ccc(Cl)c(Cl)c1)P(=O)([O-])[O-] ZINC000096273647 562794597 /nfs/dbraw/zinc/79/45/97/562794597.db2.gz RNHFOWGQTCFQEC-FQEVSTJZSA-N -2 3 500.340 5.786 1 30 KKEFHL C/C(=C/C[C@@]12OC(C)(C)[C@@H]3C[C@@H](C=C4C(=O)c5c([O-])c6c(c(C[C@H]7OC7(C)C)c5O[C@]431)O[C@](C)(CC[C@@H]1OC1(C)C)C=C6)C2=O)C(=O)[O-] ZINC000096902053 562797253 /nfs/dbraw/zinc/79/72/53/562797253.db2.gz BIGAHFWHALQTRA-CVZJKVPVSA-N -2 3 660.760 5.662 1 30 KKEFHL N#Cc1ccc(S(=O)(=O)[N-]c2cccc([C@H](c3c(=O)cc(C(CC4CC4)CC4CC4)oc3[O-])C3CC3)c2)cc1 ZINC000100830352 562808158 /nfs/dbraw/zinc/80/81/58/562808158.db2.gz LRXJDFZFCDVFAB-GDLZYMKVSA-N -2 3 544.673 6.244 1 30 KKEFHL N#Cc1ccc(S(=O)(=O)[N-]c2cccc([C@H](c3c([O-])cc(C(CC4CC4)CC4CC4)oc3=O)C3CC3)c2)cc1 ZINC000100830352 562808159 /nfs/dbraw/zinc/80/81/59/562808159.db2.gz LRXJDFZFCDVFAB-GDLZYMKVSA-N -2 3 544.673 6.244 1 30 KKEFHL Cc1cc(SC2=C([O-])O[C@](CCc3ccc(O)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1[N-]S(=O)(=O)c1ccc(C#N)cc1 ZINC000100985930 562808589 /nfs/dbraw/zinc/80/85/89/562808589.db2.gz JNSPDICZHPJURU-UMSFTDKQSA-N -2 3 634.820 7.507 1 30 KKEFHL Cc1cc(SC2=C([O-])C[C@@](CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1[N-]S(=O)(=O)c1ccc(C#N)cc1 ZINC000100985930 562808590 /nfs/dbraw/zinc/80/85/90/562808590.db2.gz JNSPDICZHPJURU-UMSFTDKQSA-N -2 3 634.820 7.507 1 30 KKEFHL Cc1cc2c(c([O-])c1-c1c(C)cc3c(c1[O-])C(=CNC1CC1)C(=O)C(=O)C3C(C)C)C(=CNC1CC1)C(=O)C(=O)C2C(C)C ZINC000101887922 562812342 /nfs/dbraw/zinc/81/23/42/562812342.db2.gz USMHSUMBECSGPI-GACBQCINSA-N -2 3 596.724 6.583 1 30 KKEFHL COc1cc(C=CC(=O)CC(=O)C=Cc2cc(Br)c([O-])c(OC)c2)cc(Br)c1[O-] ZINC000103082342 562814217 /nfs/dbraw/zinc/81/42/17/562814217.db2.gz RVSGYTBRYSHWLD-LJFKNHCYSA-N -2 3 526.177 5.378 1 30 KKEFHL CC(C)=CCC/C(C)=C/C[C@]12C[C@H](CC=C(C)C)C(C)(C)[C@](CC=C(C)C)(C1=O)C([O-])=C(C(=O)c1ccc([O-])c(O)c1)C2=O ZINC000103267989 562822612 /nfs/dbraw/zinc/82/26/12/562822612.db2.gz WBBLTYZSPRMLOP-QHHXVQFASA-N -2 3 602.812 9.059 1 30 KKEFHL CC(C)C(=O)c1c(O)c([C@H](C2=C([O-])C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)c([O-])c([C@H](C2=C([O-])C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)c1O ZINC000150549655 562844537 /nfs/dbraw/zinc/84/45/37/562844537.db2.gz BIHONVMOJSPPFL-RTBURBONSA-N -3 3 668.824 7.154 1 30 KKEFHL Cc1cc2c(c([O-])c1-c1c(C)cc3c(c1[O-])C(=CN[C@H](C(=O)[O-])C(C)C)C(=O)C(=O)C3C(C)C)C(=CN[C@H](C(=O)[O-])C(C)C)C(=O)C(=O)C2C(C)C ZINC000150590892 562846162 /nfs/dbraw/zinc/84/61/62/562846162.db2.gz DGFGNAHANIPKPH-BMMGBCAXSA-N -4 3 716.828 6.477 1 30 KKEFHL CCCCCC(=O)c1c(O)c([C@@H](CC(C)C)C2=C([O-])C(C)(C)C(=O)C(C)(C)C2=O)c([O-])c([C@@H](CC(C)C)C2=C([O-])C(C)(C)C(=O)C(C)(C)C2=O)c1O ZINC000473128461 562899914 /nfs/dbraw/zinc/89/99/14/562899914.db2.gz BTXPWFWKKABTDU-DHIUTWEWSA-N -3 3 724.932 8.858 1 30 KKEFHL CCCCCC(=O)c1c(O)c([C@H](C2=C([O-])C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)c([O-])c2c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]2C(C)C ZINC000473131317 562900199 /nfs/dbraw/zinc/90/01/99/562900199.db2.gz ONHJVOVFAJTQMC-FGZHOGPDSA-N -2 3 678.863 8.207 1 30 KKEFHL COc1ccc(C2=C(C(=O)c3ccc([O-])cc3)C(=O)O/C2=C\c2ccc([O-])c(Br)c2)cc1Br ZINC000473132454 562900253 /nfs/dbraw/zinc/90/02/53/562900253.db2.gz SSXALUCDCRZXNU-NHDPSOOVSA-N -2 3 572.205 5.866 1 30 KKEFHL CSCC[C@H](NC(=O)/C(C)=C\C[C@]12OC(C)(C)[C@H]3C[C@H](C=C4C(=O)c5c([O-])c6c(c(CC=C(C)C)c5O[C@@]431)OC(C)(C)C=C6)C2=O)C(=O)[O-] ZINC000653837668 562914742 /nfs/dbraw/zinc/91/47/42/562914742.db2.gz OZBNLXVGFFJTGN-LXUYGKAMSA-N -2 3 691.843 5.751 1 30 KKEFHL COc1cc(C=NN=c2[nH]c3ccccc3s2)cc(Oc2cc(C=NN=c3[nH]c4ccccc4s3)cc(OC)c2[O-])c1[O-] ZINC000653900956 562917526 /nfs/dbraw/zinc/91/75/26/562917526.db2.gz UZVKFWAUNNSXGH-IHXWQEJPSA-N -2 3 612.693 7.019 1 30 KKEFHL CCC1C=C2C(=N1)N1CCN[C@@H](C#C[C@@H](c3c([O-])c(OC)c(OCCCO)c4c(=O)cc(-c5ccc([O-])cc5)oc43)Cc3cccc2c3)C1 ZINC000150350027 565202600 /nfs/dbraw/zinc/20/26/00/565202600.db2.gz RZQVBYCGGJFXAS-IAPPQJPRSA-N -2 3 660.747 5.106 1 30 biogenic,in-vitro KKEFHL CO[C@]12C=C3C(=O)c4c([O-])c(CC=C(C)C)c5c(c4O[C@]34[C@H](C1)C(C)(C)O[C@]4(C/C=C(\C)C(=O)[O-])C2=O)C(C)(C)[C@H](C)O5 ZINC000095915105 291963642 /nfs/dbraw/zinc/96/36/42/291963642.db2.gz POTOKMBTWJNFNG-XDDHLURWSA-N -2 3 592.685 5.156 1 30 biogenic,in-vitro KKEFHL COc1cc([O-])c([C@@H](/C=C/c2ccc(O)cc2)C[C@H](O)CCc2ccccc2)c([O-])c1C(=O)/C=C\c1ccccc1 ZINC000095909424 291971066 /nfs/dbraw/zinc/97/10/66/291971066.db2.gz HDFKJDLKJINYCG-NGUVSRFFSA-N -2 3 550.651 6.889 1 30 biogenic,in-vitro KKEFHL O=C(Oc1ccccc1)c1ccc(/N=C/c2ccc(/C=N/c3ccc(C(=O)Oc4ccccc4)c([O-])c3)cc2)cc1[O-] ZINC000012403155 561710658 /nfs/dbraw/zinc/71/06/58/561710658.db2.gz QWYSNHMOJMNBDS-JTOYJDTJSA-N -2 3 556.574 7.037 1 30 KKEFHL C[C@@H](c1ccc(N2CCN(c3ccccc3)CC2)cc1)N([O-])C(=O)c1ccccc1-c1ccccc1C(=O)[O-] ZINC000013606330 561721714 /nfs/dbraw/zinc/72/17/14/561721714.db2.gz PZSNTVKADRVBTF-QHCPKHFHSA-N -2 3 521.617 5.971 1 30 KKEFHL Cc1cc(SC2=C([O-])C[C@](CCc3ccccc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1[N-]S(=O)(=O)c1cccc(C#N)c1 ZINC000027903702 561891203 /nfs/dbraw/zinc/89/12/03/561891203.db2.gz DACRHJBQVLQXCH-UUWRZZSWSA-N -2 3 618.821 7.801 1 30 KKEFHL Cc1cc(SC2=C([O-])O[C@@](CCc3ccccc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1[N-]S(=O)(=O)c1cccc(C#N)c1 ZINC000027903702 561891204 /nfs/dbraw/zinc/89/12/04/561891204.db2.gz DACRHJBQVLQXCH-UUWRZZSWSA-N -2 3 618.821 7.801 1 30 KKEFHL CCCc1nc(C(F)(F)C(F)(F)C(F)(F)F)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000027995615 561893795 /nfs/dbraw/zinc/89/37/95/561893795.db2.gz CPJKTKYLULHNLM-UHFFFAOYSA-N -2 3 556.442 5.719 1 30 KKEFHL CCCc1nc(C(F)(F)C(F)(F)C(F)(F)F)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000027995615 561893796 /nfs/dbraw/zinc/89/37/96/561893796.db2.gz CPJKTKYLULHNLM-UHFFFAOYSA-N -2 3 556.442 5.719 1 30 KKEFHL CC(C)=CCC[C@@]1(C)[C@H](CC=C(C)C)C[C@@]2(CC=C(C)C)C(=O)C(C(=O)c3ccc([O-])c(O)c3)=C([O-])[C@]1(CC=C(C)C)C2=O ZINC000028638933 561942398 /nfs/dbraw/zinc/94/23/98/561942398.db2.gz QKKRBNPMUBNTPA-ZZEFGTIFSA-N -2 3 602.812 9.059 1 30 KKEFHL Cc1cc(SC2=C([O-])O[C@@](CCc3ccc(O)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1[N-]S(=O)(=O)c1ccccc1 ZINC000038155907 562068118 /nfs/dbraw/zinc/06/81/18/562068118.db2.gz MJYXPDQIKRBDOY-MGBGTMOVSA-N -2 3 609.810 7.635 1 30 KKEFHL Cc1cc(SC2=C([O-])C[C@](CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1[N-]S(=O)(=O)c1ccccc1 ZINC000038155907 562068119 /nfs/dbraw/zinc/06/81/19/562068119.db2.gz MJYXPDQIKRBDOY-MGBGTMOVSA-N -2 3 609.810 7.635 1 30 KKEFHL CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCCC)cc1)C(=O)CP(=O)([O-])[O-] ZINC000043562100 562649734 /nfs/dbraw/zinc/64/97/34/562649734.db2.gz OHOXOKMWWABTKO-MHZLTWQESA-N -2 3 539.694 6.731 1 30 KKEFHL CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCCCCC)cc1)[C@H](O)CP(=O)([O-])[O-] ZINC000043562153 562649793 /nfs/dbraw/zinc/64/97/93/562649793.db2.gz RNBGRVYUFKXXCC-XZWHSSHBSA-N -2 3 569.764 7.303 1 30 KKEFHL CCCCCCCCCCCCCCCC(=O)N[C@H](Cc1ccc(OCCC)cc1)[C@@H](O)CP(=O)([O-])[O-] ZINC000043569518 562649838 /nfs/dbraw/zinc/64/98/38/562649838.db2.gz AWEJJSWIKUDSSB-IZLXSDGUSA-N -2 3 541.710 6.523 1 30 KKEFHL C=C1[C@H](C[C@@H]2C(C)=CC[C@H]3[C@H](O)C(=O)C=C[C@@]23c2cc(=O)c3c([O-])cc([O-])cc3o2)[C@@]2(C)CCCC(C)(C)[C@@H]2C[C@@H]1O ZINC000049777777 562680541 /nfs/dbraw/zinc/68/05/41/562680541.db2.gz NNBNXABSIDFNHX-PQTLDUSHSA-N -2 3 574.714 5.684 1 30 KKEFHL C=C1[C@H](C[C@@H]2C(C)=CC[C@H]3C(=O)C(OC)=CC(=O)[C@@]23c2cc(=O)c3c([O-])cc([O-])cc3o2)[C@@]2(C)CCCC(C)(C)[C@@H]2C[C@@H]1O ZINC000049778081 562680878 /nfs/dbraw/zinc/68/08/78/562680878.db2.gz XRTOJGYRPZUDFW-LKXYNGSNSA-N -2 3 602.724 5.866 1 30 KKEFHL CCCCOc1ccc(C=CC(=O)COc2c(=O)c3c([O-])cc([O-])cc3oc2-c2ccc(O)cc2)cc1 ZINC000072118528 562723576 /nfs/dbraw/zinc/72/35/76/562723576.db2.gz FQWDIINKYBKTEF-RUDMXATFSA-N -2 3 502.519 5.417 1 30 KKEFHL CCCCOc1ccc(C=CC(=O)COc2c(=O)c3c([O-])cc([O-])cc3oc2-c2ccc([O-])cc2)cc1 ZINC000072118528 562723577 /nfs/dbraw/zinc/72/35/77/562723577.db2.gz FQWDIINKYBKTEF-RUDMXATFSA-N -3 3 502.519 5.417 1 30 KKEFHL CC1=C(C2=C(C)C(=O)c3c(cc([O-])c(O)c3CCCc3ccccc3)C2=O)C(=O)c2cc([O-])c(O)c(CCCc3ccccc3)c2C1=O ZINC000072147746 562729907 /nfs/dbraw/zinc/72/99/07/562729907.db2.gz UHLVJEYCYRBSHE-UHFFFAOYSA-N -2 3 642.704 6.951 1 30 KKEFHL COc1cc([O-])c([C@H](/C=C/C[C@H](O)CCc2ccccc2)c2ccc(O)cc2)c([O-])c1C(=O)/C=C/c1ccccc1 ZINC000082152302 562740038 /nfs/dbraw/zinc/74/00/38/562740038.db2.gz DJTINKKXBIBDGX-ATHMESRBSA-N -2 3 550.651 6.780 1 30 biogenic,in-vitro KKEFHL Cc1cc2c(cc1[O-])C1=C(C3=C4C(=CC(=O)c5cc(C)c([O-])cc54)C(C)(C)C3=O)C(=O)C(C)(C)C1=CC2=O ZINC000084651905 562746349 /nfs/dbraw/zinc/74/63/49/562746349.db2.gz XEKMHELKONVJIX-UHFFFAOYSA-N -2 3 506.554 5.385 1 30 KKEFHL COc1cc(/C=C/C(=O)OC/C(C)=C/Cc2c([O-])ccc(C(=O)/C=C/c3ccc(O)cc3)c2[O-])ccc1O ZINC000095557536 562762162 /nfs/dbraw/zinc/76/21/62/562762162.db2.gz OZHIKCIPCFAOPM-LAEAHUGCSA-N -2 3 516.546 5.159 1 30 KKEFHL CC(C)=CCc1c2c(c([O-])c3c1O[C@]14C(=C[C@@H]5C[C@H]1C(C)(C)O[C@@]4(C/C=C(/C)C(=O)[O-])C5=O)C3=O)C=C[C@@](C)(CC/C=C/C(C)(C)O)O2 ZINC000096902167 562797230 /nfs/dbraw/zinc/79/72/30/562797230.db2.gz DXSGQRROBDYCSJ-IBNLTPFXSA-N -2 3 658.788 6.600 1 30 KKEFHL C/C(=C\CC[C@]1(C)C=Cc2c([O-])c3c(c(C/C=C(\C)CCO)c2O1)O[C@]12C(=C[C@@H]4C[C@H]1C(C)(C)O[C@@]2(C/C=C(/C)C(=O)[O-])C4=O)C3=O)CO ZINC000096902270 562797330 /nfs/dbraw/zinc/79/73/30/562797330.db2.gz KSEYPOHNDKJEPF-ILHGWRPKSA-N -2 3 674.787 5.574 1 30 KKEFHL N#Cc1cccc(S(=O)(=O)[N-]c2cccc([C@@H](c3c([O-])oc4c(c3=O)CCCCCC4)C3CC3)c2)c1 ZINC000101178178 562809672 /nfs/dbraw/zinc/80/96/72/562809672.db2.gz RNQTYSLFZPWCAS-VWLOTQADSA-N -2 3 504.608 5.219 1 30 KKEFHL N#Cc1cccc(S(=O)(=O)[N-]c2cccc([C@@H](c3c([O-])c4c(oc3=O)CCCCCC4)C3CC3)c2)c1 ZINC000101178178 562809673 /nfs/dbraw/zinc/80/96/73/562809673.db2.gz RNQTYSLFZPWCAS-VWLOTQADSA-N -2 3 504.608 5.219 1 30 KKEFHL Cc1cc(SC2=C([O-])C[C@@](CCc3ccccc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1[N-]S(=O)(=O)c1cccc(C#N)c1 ZINC000101621877 562811396 /nfs/dbraw/zinc/81/13/96/562811396.db2.gz DACRHJBQVLQXCH-UMSFTDKQSA-N -2 3 618.821 7.801 1 30 KKEFHL Cc1cc(SC2=C([O-])O[C@](CCc3ccccc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1[N-]S(=O)(=O)c1cccc(C#N)c1 ZINC000101621877 562811397 /nfs/dbraw/zinc/81/13/97/562811397.db2.gz DACRHJBQVLQXCH-UMSFTDKQSA-N -2 3 618.821 7.801 1 30 KKEFHL C=C(C)[C@H](CC=C(C)C)C[C@]12C[C@@H](CC=C(C)C)C(C)(C)[C@](CCC(C)(C)O)(C1=O)C([O-])=C(C(=O)c1ccc([O-])c(O)c1)C2=O ZINC000102069273 562812626 /nfs/dbraw/zinc/81/26/26/562812626.db2.gz BWJVAZLOCUCVOO-DDFNXOHMSA-N -2 3 620.827 8.109 1 30 KKEFHL CC(C)=CCC/C(C)=C/C[C@@H]1C[C@]2(C/C=C(\C)CCC=C(C)C)C(=O)C(C(=O)c3ccc([O-])c(O)c3)=C([O-])[C@@](CC=C(C)C)(C2=O)C1(C)C ZINC000150602241 562847311 /nfs/dbraw/zinc/84/73/11/562847311.db2.gz OGBLTDAGYQWRIK-XKLZQMNUSA-N -2 3 670.931 10.785 1 30 KKEFHL COC(=O)[C@H](C)NC=C1C(=O)C(=O)C(C(C)C)c2cc(C)c(-c3c(C)cc4c(c3[O-])C(=CN[C@@H](C)C(=O)OC)C(=O)C(=O)C4C(C)C)c([O-])c21 ZINC000150606792 562847983 /nfs/dbraw/zinc/84/79/83/562847983.db2.gz ROAYVGWDLNTWMB-RHDPXOOESA-N -2 3 688.774 5.381 1 30 KKEFHL C=C(C)[C@H](O)CC/C(C)=C/C[C@H]1C[C@]2(CC=C(C)C)C(=O)C(C(=O)c3ccc([O-])c(O)c3)=C([O-])[C@@](CC=C(C)C)(C2=O)C1(C)C ZINC000169308861 562854198 /nfs/dbraw/zinc/85/41/98/562854198.db2.gz HEPDCZOQPNLQKC-QWWDICCZSA-N -2 3 618.811 8.030 1 30 KKEFHL C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6nnc(=S)[n-]c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000299860106 562892925 /nfs/dbraw/zinc/89/29/25/562892925.db2.gz ZRWSHANMXNSOMI-NXEQSAOGSA-N -2 3 523.787 7.290 1 30 KKEFHL CCCCCC(=O)c1c(O)c([C@@H](CC(C)C)C2=C([O-])C(C)(C)C(=O)C(C)(C)C2=O)c([O-])c([C@H](CC(C)C)C2=C([O-])C(C)(C)C(=O)C(C)(C)C2=O)c1O ZINC000473128469 562899930 /nfs/dbraw/zinc/89/99/30/562899930.db2.gz BTXPWFWKKABTDU-ZRZAMGCNSA-N -3 3 724.932 8.858 1 30 KKEFHL CC(C)[C@@H](c1c([O-])c(C(=O)c2ccccc2)c([O-])c([C@H](C(C)C)C2C(=O)CC(C)(C)CC2=O)c1O)C1C(=O)CC(C)(C)CC1=O ZINC000473133106 562900328 /nfs/dbraw/zinc/90/03/28/562900328.db2.gz XJXBMDXUNSJLIA-CLJLJLNGSA-N -2 3 618.767 7.916 1 30 KKEFHL CCCCCCCOc1cc(=O)c2c([O-])c([O-])c(-c3ccc4c(c3)O[C@@H](c3ccc(O)c(OC)c3)[C@@H](CO)O4)oc-2c1 ZINC000653706007 562907690 /nfs/dbraw/zinc/90/76/90/562907690.db2.gz KYFAILDZZVRCNT-JOMNFKBKSA-N -2 3 578.614 5.808 1 30 KKEFHL CC[C@H](C)[C@H](NC(=O)/C(C)=C\C[C@]12OC(C)(C)[C@H]3C[C@H](C=C4C(=O)c5c([O-])c6c(c(CC=C(C)C)c5O[C@@]431)OC(C)(C)C=C6)C2=O)C(=O)[O-] ZINC000653827907 562914460 /nfs/dbraw/zinc/91/44/60/562914460.db2.gz HHKHKZFQFGZQCD-QQDNFQFASA-N -2 3 673.803 6.044 1 30 KKEFHL C=C(C)CC[C@H](C[C@]12C[C@H](CC=C(C)C)C(C)(C)[C@](CC=C(C)C)(C1=O)C([O-])=C(C(=O)c1ccc([O-])c(O)c1)C2=O)C(=C)C ZINC000004772186 574410875 /nfs/dbraw/zinc/41/08/75/574410875.db2.gz ZLMZRAYSIVLUPA-UTFALEKPSA-N -2 3 602.812 8.915 1 30 endogenous,in-man KKEFHL COc1cc([O-])c([C@@H](/C=C/c2ccc(O)cc2)C[C@H](O)CCc2ccccc2)c([O-])c1C(=O)/C=C/c1ccccc1 ZINC000085948883 291971071 /nfs/dbraw/zinc/97/10/71/291971071.db2.gz HDFKJDLKJINYCG-VGCIAUPJSA-N -2 3 550.651 6.889 1 30 biogenic,in-vitro KKEFHL CCOCCn1c(COc2cccc(/C=C/C(=O)c3cc(Cl)cc(C(=O)[O-])c3[O-])c2)nc2ccccc21 ZINC000013761573 561727813 /nfs/dbraw/zinc/72/78/13/561727813.db2.gz NOULVCBYKKOGRB-ZHACJKMWSA-N -2 3 520.969 5.605 1 30 KKEFHL CCCCCCCCCCOc1cc(-c2cc(F)cc(F)c2)c[n+](CC(P(=O)([O-])[O-])P(=O)([O-])[O-])c1 ZINC000016052648 561754033 /nfs/dbraw/zinc/75/40/33/561754033.db2.gz JONDYIHZOFRLBH-UHFFFAOYSA-O -3 3 536.469 5.120 1 30 in-vitro KKEFHL Cc1cc2c(c(C#N)c([O-])c(O)c2C(C)C)c(OC(=O)C(C)(C)C)c1-c1c(C)cc2c(c(C#N)c([O-])c(O)c2C(C)C)c1OC(=O)C(C)(C)C ZINC000026972759 561830573 /nfs/dbraw/zinc/83/05/73/561830573.db2.gz GMKLOAOWOJRHSF-UHFFFAOYSA-N -2 3 680.798 8.992 1 30 KKEFHL C/C=C/C(=O)Oc1c(-c2c(C)cc3c(c(C#N)c([O-])c(O)c3C(C)C)c2OC(=O)/C=C/C)c(C)cc2c1c(C#N)c([O-])c(O)c2C(C)C ZINC000026979765 561831287 /nfs/dbraw/zinc/83/12/87/561831287.db2.gz GPQKECIPWTYISH-WGDLNXRISA-N -2 3 648.712 8.052 1 30 KKEFHL CC(C)=CCC[C@]1(C)C=Cc2c([O-])c3c(c(CC=C(C)C)c2O1)O[C@]12C(=C[C@@H]4C[C@H]1C(C)(C)O[C@@]2(C/C=C(/C)C(=O)[O-])[C@@H]4O)C3=O ZINC000029048449 561993564 /nfs/dbraw/zinc/99/35/64/561993564.db2.gz VZXLWEWYBUGLJA-DUZVBPNQSA-N -2 3 630.778 7.031 1 30 KKEFHL Cc1cc(SC2=C([O-])O[C@](C)(CCc3ccc(O)cc3)CC2=O)c(C(C)(C)C)cc1[N-]S(=O)(=O)c1ccc(Cl)cc1 ZINC000038155909 562068097 /nfs/dbraw/zinc/06/80/97/562068097.db2.gz FVWROEHHYCJMAB-WJOKGBTCSA-N -2 3 616.201 7.652 1 30 KKEFHL Cc1cc(SC2=C([O-])C[C@@](C)(CCc3ccc(O)cc3)OC2=O)c(C(C)(C)C)cc1[N-]S(=O)(=O)c1ccc(Cl)cc1 ZINC000038155909 562068098 /nfs/dbraw/zinc/06/80/98/562068098.db2.gz FVWROEHHYCJMAB-WJOKGBTCSA-N -2 3 616.201 7.652 1 30 KKEFHL CC(C)=CC[C@@H]1C[C@@]2(CC=C(C)C)C(=O)C(C(=O)c3ccc([O-])c(O)c3)=C([O-])[C@](CC=C(C)C)(C2=O)C1(C)C ZINC000040899419 562083426 /nfs/dbraw/zinc/08/34/26/562083426.db2.gz ZWAKZDYMQXZEGP-UMJMCJBLSA-N -2 3 534.693 7.332 1 30 KKEFHL CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](CCP(=O)([O-])[O-])Cc1ccc(OCc2ccccn2)cc1 ZINC000043462949 562648629 /nfs/dbraw/zinc/64/86/29/562648629.db2.gz SDEQRSUOUZJCLW-HWNQJZBBSA-N -2 3 600.781 8.293 1 30 KKEFHL CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)[C@@H](O)CP(=O)([O-])[O-] ZINC000043641051 562650467 /nfs/dbraw/zinc/65/04/67/562650467.db2.gz BMJHMYGWUHEBIP-SVBPBHIXSA-N -2 3 522.667 6.215 1 30 KKEFHL O=C([O-])/C=C(/c1ccc(F)cc1)c1ccc(Sc2cc(F)cc(C([O-])(C(F)(F)F)C(F)(F)F)c2)cc1[O-] ZINC000044052697 562651862 /nfs/dbraw/zinc/65/18/62/562651862.db2.gz QOAIAFVNWKEEJN-ODLFYWEKSA-N -3 3 550.423 6.650 1 30 KKEFHL Cc1cc(SC2=C([O-])O[C@@](CCc3ccc(O)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1[N-]S(=O)(=O)c1ccc(Cl)cc1 ZINC000049926738 562694721 /nfs/dbraw/zinc/69/47/21/562694721.db2.gz NOOQOYNFUCWYFD-MGBGTMOVSA-N -2 3 644.255 8.289 1 30 KKEFHL Cc1cc(SC2=C([O-])C[C@](CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1[N-]S(=O)(=O)c1ccc(Cl)cc1 ZINC000049926738 562694722 /nfs/dbraw/zinc/69/47/22/562694722.db2.gz NOOQOYNFUCWYFD-MGBGTMOVSA-N -2 3 644.255 8.289 1 30 KKEFHL Cc1cc(SC2=C([O-])O[C@](C)(CCc3ccc(O)cc3)CC2=O)c(C(C)(C)C)cc1[N-]S(=O)(=O)c1ccc(C(F)(F)F)cc1 ZINC000058535483 562698743 /nfs/dbraw/zinc/69/87/43/562698743.db2.gz AWPYNEKNUYDHHS-WJOKGBTCSA-N -2 3 649.753 8.018 1 30 KKEFHL Cc1cc(SC2=C([O-])C[C@@](C)(CCc3ccc(O)cc3)OC2=O)c(C(C)(C)C)cc1[N-]S(=O)(=O)c1ccc(C(F)(F)F)cc1 ZINC000058535483 562698744 /nfs/dbraw/zinc/69/87/44/562698744.db2.gz AWPYNEKNUYDHHS-WJOKGBTCSA-N -2 3 649.753 8.018 1 30 KKEFHL C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC/C(C)=C/COc1c(=O)c2c([O-])cc([O-])cc2oc1-c1ccc(O)cc1 ZINC000064490675 562705926 /nfs/dbraw/zinc/70/59/26/562705926.db2.gz ONXPMBJBGRTHSN-YXVBXJSNSA-N -2 3 558.715 8.481 1 30 KKEFHL C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC/C(C)=C/COc1c(=O)c2c([O-])cc([O-])cc2oc1-c1ccc([O-])cc1 ZINC000064490675 562705927 /nfs/dbraw/zinc/70/59/27/562705927.db2.gz ONXPMBJBGRTHSN-YXVBXJSNSA-N -3 3 558.715 8.481 1 30 KKEFHL CC1=C(C2=C(C)C(=O)c3c(cc([O-])c(O)c3CC3CCCC3)C2=O)C(=O)c2cc([O-])c(O)c(CC3CCCC3)c2C1=O ZINC000064527500 562706943 /nfs/dbraw/zinc/70/69/43/562706943.db2.gz HOTDRIDPCXQAET-UHFFFAOYSA-N -2 3 570.638 6.066 1 30 KKEFHL CC1=C(C2=C(C)C(=O)c3c(cc([O-])c(O)c3CCC3CCCCC3)C2=O)C(=O)c2cc([O-])c(O)c(CCC3CCCCC3)c2C1=O ZINC000064527664 562707110 /nfs/dbraw/zinc/70/71/10/562707110.db2.gz CNRDVELNWXCONS-UHFFFAOYSA-N -2 3 626.746 7.626 1 30 KKEFHL COC(=O)C1=C(C)NC(C)=C(C(=O)OCCOc2cc([O-])cc([O-])c2C(=O)C=Cc2cccc(Br)c2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000072170706 562730336 /nfs/dbraw/zinc/73/03/36/562730336.db2.gz GAOHXFQMRGZPCH-GLJHGQBWSA-N -2 3 693.503 5.695 1 30 KKEFHL CCC(=O)COc1ccc([N-]C([N-]C(=O)C(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc1 ZINC000073277908 562737363 /nfs/dbraw/zinc/73/73/63/562737363.db2.gz ZSMHXNJSSAZHLR-UHFFFAOYSA-N -2 3 522.286 5.134 1 30 KKEFHL COc1cc([O-])c([C@H](/C=C/C[C@@H](O)CCc2ccccc2)c2ccc(O)cc2)c([O-])c1C(=O)/C=C/c1ccccc1 ZINC000082152305 562740060 /nfs/dbraw/zinc/74/00/60/562740060.db2.gz DJTINKKXBIBDGX-TXUQEAEVSA-N -2 3 550.651 6.780 1 30 biogenic,in-vitro KKEFHL COc1cc(OC(=O)c2c(C)cc(OC(=O)c3c(C)c(C)c(OC(=O)[C@]4(O)C(C)=CC(=O)C(C)=C4OC)c(Cl)c3[O-])c(C)c2O)c(C)c(C)c1C(=O)[O-] ZINC000085728339 562753391 /nfs/dbraw/zinc/75/33/91/562753391.db2.gz AFEAZMLLVJMACB-LHEWISCISA-N -2 3 753.153 5.833 1 30 KKEFHL CCCCCCCCCCCNC(=O)N[C@@H](C(=O)[O-])[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](N)Cc2ccc(c([N+](=O)[O-])c2)Oc2cc1cc([O-])c2OC ZINC000095541530 562756172 /nfs/dbraw/zinc/75/61/72/562756172.db2.gz ZIEGSJXGDSSYRM-RPHUYSOXSA-N -2 3 776.888 5.153 1 30 KKEFHL N#Cc1ccc(S(=O)(=O)[N-]c2cccc([C@@H](c3c(=O)cc(C(CC4CC4)CC4CC4)oc3[O-])C3CC3)c2)cc1 ZINC000100830351 562808134 /nfs/dbraw/zinc/80/81/34/562808134.db2.gz LRXJDFZFCDVFAB-LJAQVGFWSA-N -2 3 544.673 6.244 1 30 KKEFHL N#Cc1ccc(S(=O)(=O)[N-]c2cccc([C@@H](c3c([O-])cc(C(CC4CC4)CC4CC4)oc3=O)C3CC3)c2)cc1 ZINC000100830351 562808135 /nfs/dbraw/zinc/80/81/35/562808135.db2.gz LRXJDFZFCDVFAB-LJAQVGFWSA-N -2 3 544.673 6.244 1 30 KKEFHL Cc1c([O-])c([C@@H](CC(C)C)C2=C([O-])C(C)(C)C(=O)C(C)(C)C2=O)c(O)c(C(=O)CCc2ccccc2)c1O ZINC000101198799 562809939 /nfs/dbraw/zinc/80/99/39/562809939.db2.gz LCFIVEWYLOYPOX-LJQANCHMSA-N -2 3 522.638 6.073 1 30 in-vivo KKEFHL O=C(NCCc1ccc([O-])c(Br)c1)/C(Cc1cc(Br)c2c(c1)-c1cc(C/C(=N/[O-])C(=O)NCCc3ccc([O-])c(Br)c3)cc(Br)c1OCO2)=N/[O-] ZINC000150586204 562845847 /nfs/dbraw/zinc/84/58/47/562845847.db2.gz FXYOIMVXBIASOU-USYUATPESA-N -4 3 954.261 7.007 1 30 KKEFHL O=C1N/C=C\c2ccc(c(Br)c2)Oc2cc(ccc2[O-])CCNC(=O)/C(=N/[O-])Cc2cc(Br)c(c(Br)c2)Oc2cc(cc(Br)c2[O-])C/C1=N\[O-] ZINC000150607038 562848030 /nfs/dbraw/zinc/84/80/30/562848030.db2.gz RBCRIVNEAVWDIU-HIHPLZGUSA-N -4 3 938.218 7.937 1 30 KKEFHL O=C1NCCc2ccc(c(Br)c2)Oc2cc(ccc2[O-])CCNC(=O)/C(=N/[O-])Cc2cc(Br)c([O-])c(c2)Oc2c(Br)cc(cc2Br)C/C1=N\[O-] ZINC000150608202 562848171 /nfs/dbraw/zinc/84/81/71/562848171.db2.gz XNGIESBQQZJDTL-RIVOPQIESA-N -4 3 940.234 7.509 1 30 KKEFHL O=C([O-])C(Cc1ccc(Br)cc1[N+](=O)[O-])=N[N-]c1nc(-c2ccc(Cl)c(Cl)c2)cs1 ZINC000299833888 562886295 /nfs/dbraw/zinc/88/62/95/562886295.db2.gz AOLBFWDOPPMSLX-OEAKJJBVSA-N -2 3 530.187 5.883 1 30 KKEFHL CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4cc(/C=N/N5CCCCC5)c(c([O-])c4c([O-])c3C)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C)C2=O ZINC000299843352 562888969 /nfs/dbraw/zinc/88/89/69/562888969.db2.gz KNLGAXJSICDYPJ-IIQLAWHWSA-N -2 3 791.939 5.868 1 30 KKEFHL [O-]C(C1=C(NNC2=C(C([O-])(C(F)(F)Cl)C(F)(F)Cl)CCC2)CCC1)(C(F)(F)Cl)C(F)(F)Cl ZINC000299844272 562889248 /nfs/dbraw/zinc/88/92/48/562889248.db2.gz FAYSHFCADZNKIX-XNGDRORRSA-N -2 3 562.112 6.172 1 30 KKEFHL C[C@H]1CC[C@H](C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)[O-])[C@H]2CC[C@@H](Oc3ccc(=O)[n-]n3)CC2)CC1 ZINC000299847437 562889896 /nfs/dbraw/zinc/88/98/96/562889896.db2.gz QNJPBQKAIVUCEK-PVPVSOICSA-N -2 3 539.698 5.477 1 30 KKEFHL C=C(C)[C@@H]1Cc2c([O-])c3c(=O)cc4c(c-3oc2-c2c([O-])c3c(c(O)c21)OC(C)(C)C=C3)C=CC(C)(C)O4 ZINC000013373264 574410889 /nfs/dbraw/zinc/41/08/89/574410889.db2.gz JVLAUHJNDLMVDW-INIZCTEOSA-N -2 3 500.547 6.161 1 30 endogenous,in-man KKEFHL C=C(C)[C@H]1Cc2c([O-])c3c(=O)cc4c(c-3oc2-c2c([O-])c3c(c(O)c21)OC(C)(C)C=C3)C=CC(C)(C)O4 ZINC000013373265 574410892 /nfs/dbraw/zinc/41/08/92/574410892.db2.gz JVLAUHJNDLMVDW-MRXNPFEDSA-N -2 3 500.547 6.161 1 30 endogenous,in-man KKEFHL COc1cc(S(=O)(=O)[N-]c2nc(-c3ccc(/N=C/c4ccccc4[O-])cc3)cs2)ccc1Cl ZINC000005579566 561696921 /nfs/dbraw/zinc/69/69/21/561696921.db2.gz PFTWHVVQCBYRMO-DHRITJCHSA-N -2 3 500.001 5.729 1 30 KKEFHL O=[N+]([O-])c1ccc(N=NC(c2ccc([N-]S(=O)(=O)c3ccccc3)cc2)c2ccc([N-]S(=O)(=O)c3ccccc3)cc2)c([N+](=O)[O-])c1 ZINC000027095145 561837815 /nfs/dbraw/zinc/83/78/15/561837815.db2.gz BBGYRDMEKWIHEH-UHFFFAOYSA-N -2 3 672.701 5.969 1 30 KKEFHL Cc1cc(SC2=C([O-])O[C@](CCc3ccc(O)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1[N-]S(=O)(=O)c1cccc(C#N)c1 ZINC000027989199 561892810 /nfs/dbraw/zinc/89/28/10/561892810.db2.gz YESIADDYQSLPFT-UMSFTDKQSA-N -2 3 634.820 7.507 1 30 KKEFHL Cc1cc(SC2=C([O-])C[C@@](CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1[N-]S(=O)(=O)c1cccc(C#N)c1 ZINC000027989199 561892811 /nfs/dbraw/zinc/89/28/11/561892811.db2.gz YESIADDYQSLPFT-UMSFTDKQSA-N -2 3 634.820 7.507 1 30 KKEFHL O=C(/C=C/c1c([O-])cc(Br)cc1Br)/C=C/c1c([O-])cc(Br)cc1Br ZINC000029052160 561994613 /nfs/dbraw/zinc/99/46/13/561994613.db2.gz DAQGETSBTHUXCB-ZPUQHVIOSA-N -2 3 581.880 6.444 1 30 KKEFHL CCCCCCCCCCCCCCCC(=O)Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc([O-])c21 ZINC000036152138 562048347 /nfs/dbraw/zinc/04/83/47/562048347.db2.gz MBSMDBVNMCKYRD-UHFFFAOYSA-N -3 3 557.731 6.459 1 30 KKEFHL CCCCCCCCCCCCCCCCCCCCCCCCCCCc1cc(=O)c2c([O-])cc([O-])cc2o1 ZINC000069482561 560078248 /nfs/dbraw/zinc/07/82/48/560078248.db2.gz QSFMDDWYUYAUEL-UHFFFAOYSA-N -2 3 556.872 11.519 1 30 biogenic,in-vitro KKEFHL CCCCCCCCCCOC(=O)CCNC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NCP(=O)([O-])[O-] ZINC000043397089 562648226 /nfs/dbraw/zinc/64/82/26/562648226.db2.gz DCLCDQMUGHFQPL-MHZLTWQESA-N -2 3 546.645 5.180 1 30 KKEFHL CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1cn(Cc2ccccc2)c2ccccc12)[C@H](O)CP(=O)([O-])[O-] ZINC000043641024 562650464 /nfs/dbraw/zinc/65/04/64/562650464.db2.gz UPQJNGGXTGBGHF-UZNNEEJFSA-N -2 3 612.792 7.737 1 30 KKEFHL CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCCC(C)C)cc1)[C@@H](O)CP(=O)([O-])[O-] ZINC000044093710 562652324 /nfs/dbraw/zinc/65/23/24/562652324.db2.gz CDGLWRPKEHEWDP-KYJUHHDHSA-N -2 3 569.764 7.159 1 30 KKEFHL CCCCCCCOc1c(OC)cc(CN(CCN(Cc2cc(OC)c(OCCCCCCC)c(OC)c2)C(=O)[O-])CC(=O)[O-])cc1OC ZINC000049589352 562664887 /nfs/dbraw/zinc/66/48/87/562664887.db2.gz VUIXNSREPCCHAV-UHFFFAOYSA-N -2 3 690.875 7.486 1 30 KKEFHL O=C([O-])C(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc([N-]S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1 ZINC000049823240 562687107 /nfs/dbraw/zinc/68/71/07/562687107.db2.gz UZFPPTIUWVNMKP-UHFFFAOYSA-N -2 3 630.441 6.041 1 30 KKEFHL CCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ncc(C)c(OC)c2C)cc1)[C@@H](O)CP(=O)([O-])[O-] ZINC000049942748 562695605 /nfs/dbraw/zinc/69/56/05/562695605.db2.gz AZRMETISOFEJTD-LRHLLKFHSA-N -2 3 676.876 8.113 1 30 KKEFHL Cc1cc(COc2ccc(/C=C/C(=O)c3cc(Br)cc(C(=O)[O-])c3[O-])cc2)nc2ccccc12 ZINC000058569194 562699565 /nfs/dbraw/zinc/69/95/65/562699565.db2.gz LWPWGVBQHXIGMT-DHZHZOJOSA-N -2 3 518.363 6.185 1 30 KKEFHL CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2cc(C)cc(C)c2)cc1)[C@@H](O)CP(=O)([O-])[O-] ZINC000066258737 562715061 /nfs/dbraw/zinc/71/50/61/562715061.db2.gz LBKGTEOYGAYPLT-HEVIKAOCSA-N -2 3 617.808 7.930 1 30 KKEFHL O=C1/C(=C/c2ccc([O-])c(Br)c2)CN(Cc2ccccc2Cl)C/C1=C\c1ccc([O-])c(Br)c1 ZINC000072108848 562721511 /nfs/dbraw/zinc/72/15/11/562721511.db2.gz RGHMHTXERAQGNI-LQGKIZFRSA-N -2 3 589.711 6.828 1 30 KKEFHL O=C(C=Cc1ccc(OCc2ccccc2)cc1)COc1c(=O)c2c([O-])cc([O-])cc2oc1-c1ccc(O)cc1 ZINC000072142502 562729531 /nfs/dbraw/zinc/72/95/31/562729531.db2.gz SLIDPMFYTBOHCS-IZZDOVSWSA-N -2 3 536.536 5.817 1 30 KKEFHL O=C(C=Cc1ccc(OCc2ccccc2)cc1)COc1c(=O)c2c([O-])cc([O-])cc2oc1-c1ccc([O-])cc1 ZINC000072142502 562729532 /nfs/dbraw/zinc/72/95/32/562729532.db2.gz SLIDPMFYTBOHCS-IZZDOVSWSA-N -3 3 536.536 5.817 1 30 KKEFHL COc1cc([O-])c([C@@H](/C=C/C[C@H](O)CCc2ccc(O)cc2)c2ccc(O)cc2)c([O-])c1C(=O)/C=C/c1ccccc1 ZINC000082152292 562740032 /nfs/dbraw/zinc/74/00/32/562740032.db2.gz CHMHCJPJPCCBKX-KPCBAFLSSA-N -2 3 566.650 6.486 1 30 KKEFHL CC(C)CN(c1ccc([C@@]([O-])(C#Cc2cccc(C(=O)[O-])c2)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1 ZINC000084709673 562750368 /nfs/dbraw/zinc/75/03/68/562750368.db2.gz JZDDMLSUAKIVJW-SANMLTNESA-N -2 3 531.552 5.038 1 30 KKEFHL O=C1/C(=C/c2ccc([O-])c(Br)c2)Cc2ccccc2/C1=C\c1ccc([O-])c(Br)c1 ZINC000101151396 562809541 /nfs/dbraw/zinc/80/95/41/562809541.db2.gz DVLXHSCPOJDDLD-LVOXPBLISA-N -2 3 512.197 6.372 1 30 KKEFHL CC(C)CC[C@H](C[C@@]12C[C@H](CCC(C)C)C(C)(C)[C@@](CCC(C)C)(C1=O)C([O-])=C(C(=O)c1ccc([O-])c(O)c1)C2=O)C(C)C ZINC000102184371 562812873 /nfs/dbraw/zinc/81/28/73/562812873.db2.gz WBWTVOZROFWACX-AKAMJVKKSA-N -2 3 610.876 9.234 1 30 KKEFHL CCCCCCCCCCCCCCCCOc1cc([O-])c2c(c1)C(=O)c1cc(C(=O)[O-])cc([O-])c1C2=O ZINC000103173484 562814955 /nfs/dbraw/zinc/81/49/55/562814955.db2.gz NJGJJZMZQVLQGW-UHFFFAOYSA-N -3 3 524.654 7.432 1 30 KKEFHL CCCCCCCCCCCCCCCCOc1cc([O-])c2c(c1)C(=O)c1cc(C(=O)[O-])cc(O)c1C2=O ZINC000103173484 562814956 /nfs/dbraw/zinc/81/49/56/562814956.db2.gz NJGJJZMZQVLQGW-UHFFFAOYSA-N -2 3 524.654 7.432 1 30 KKEFHL Cc1cc2c(c([O-])c1-c1c(C)cc3c(c1[O-])C(=CNCCc1ccccc1)C(=O)C(=O)C3C(C)C)C(=CNCCc1ccccc1)C(=O)C(=O)C2C(C)C ZINC000150540651 562844189 /nfs/dbraw/zinc/84/41/89/562844189.db2.gz LQCGIYUBVIISEP-DQWRGTGXSA-N -2 3 724.898 8.744 1 30 KKEFHL Cc1cc2c(c([O-])c1-c1c(C)cc3c(c1[O-])C(=CN[C@@H](Cc1c[nH]cn1)C(=O)[O-])C(=O)C(=O)C3C(C)C)C(=CN[C@@H](Cc1c[nH]cn1)C(=O)[O-])C(=O)C(O)=C2C(C)C ZINC000150591308 562846234 /nfs/dbraw/zinc/84/62/34/562846234.db2.gz GNXSMGHQMJZLDG-YXQSASKFSA-N -3 3 792.846 5.096 1 30 KKEFHL Cc1cc2c(c([O-])c1-c1c(C)cc3c(c1O)C(=CN[C@@H](Cc1c[nH]cn1)C(=O)[O-])C(=O)C(O)=C3C(C)C)C(=CN[C@@H](Cc1c[nH]cn1)C(=O)[O-])C(=O)C(=O)C2C(C)C ZINC000150591308 562846235 /nfs/dbraw/zinc/84/62/35/562846235.db2.gz GNXSMGHQMJZLDG-YXQSASKFSA-N -3 3 792.846 5.096 1 30 KKEFHL COC(=O)[C@H](CC(C)C)NC=C1C(=O)C(=O)C(C(C)C)c2cc(C)c(-c3c(C)cc4c(c3[O-])C(=CN[C@@H](CC(C)C)C(=O)OC)C(=O)C(=O)C4C(C)C)c([O-])c21 ZINC000150606799 562848022 /nfs/dbraw/zinc/84/80/22/562848022.db2.gz OZVPAEVZTORRJE-OKDKTJQRSA-N -2 3 772.936 7.434 1 30 KKEFHL C=C(C)[C@@H](C[C@H](O)C(=C)C)C[C@]12C[C@@H](CC=C(C)C)C(C)(C)[C@](CC=C(C)C)(C1=O)C([O-])=C(C(=O)c1ccc([O-])c(O)c1)C2=O ZINC000299831650 562885651 /nfs/dbraw/zinc/88/56/51/562885651.db2.gz DIAUICLIYKIHDM-YWOVTFJESA-N -2 3 618.811 7.885 1 30 KKEFHL C[C@H]1CC[C@H](C(=O)N(c2cc(C#CC3(C(F)(F)F)CCC3)sc2C(=O)[O-])[C@H]2CC[C@H](Oc3ccc(=O)[n-]n3)CC2)CC1 ZINC000299847007 562889796 /nfs/dbraw/zinc/88/97/96/562889796.db2.gz COACHVJQVZURCG-IFSQOONMSA-N -2 3 605.679 6.163 1 30 KKEFHL CCCCCC(=O)c1c(O)c([C@H](CC(C)C)C2=C([O-])C(C)(C)C(=O)C(C)(C)C2=O)c([O-])c([C@H](CC(C)C)C2=C([O-])C(C)(C)C(=O)C(C)(C)C2=O)c1O ZINC000473128466 562899932 /nfs/dbraw/zinc/89/99/32/562899932.db2.gz BTXPWFWKKABTDU-GOTSBHOMSA-N -3 3 724.932 8.858 1 30 KKEFHL CC(C)[C@H](c1c([O-])c(C(=O)c2ccccc2)c([O-])c([C@@H](C(C)C)C2C(=O)CC(C)(C)CC2=O)c1O)C1C(=O)CC(C)(C)CC1=O ZINC000473133107 562900334 /nfs/dbraw/zinc/90/03/34/562900334.db2.gz XJXBMDXUNSJLIA-UIOOFZCWSA-N -2 3 618.767 7.916 1 30 KKEFHL COc1cccc(OC)c1C(=O)c1c([O-])cc(C)c(OC)c1C1=C(c2c(OC)cccc2OC)c2c(c(OC)c(C)cc2[O-])C1=O ZINC000473137253 562901174 /nfs/dbraw/zinc/90/11/74/562901174.db2.gz XKHQDXVISQSJGT-UHFFFAOYSA-N -2 3 626.658 6.153 1 30 KKEFHL O=C1c2c(cc([O-])cc2O)O/C1=C\c1cccc(-c2ccccc2/C=C2\Oc3cc([O-])cc(O)c3C2=O)c1 ZINC000653722493 562908793 /nfs/dbraw/zinc/90/87/93/562908793.db2.gz XQRPBQPRCRUIQC-UMOSFCNPSA-N -2 3 506.466 5.408 1 30 KKEFHL CCCCCCCOc1c(=O)c2c([O-])cc([O-])cc2oc1-c1ccc2c(c1)O[C@H](c1ccc(O)c(OC)c1)[C@@H](CO)O2 ZINC000653913873 562917751 /nfs/dbraw/zinc/91/77/51/562917751.db2.gz JOJDSZIPMXOBLL-POURPWNDSA-N -2 3 578.614 5.808 1 30 KKEFHL C=C(C)[C@@H]1CC[C@@]2(C(=O)[O-])CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)[C@@H](CC[C@@]43C)C(C)(C)[C@@H](OC(=O)c3ccc([O-])c(O)c3)[C@@H]5C(=O)[O-])[C@H]12 ZINC000118937384 574412690 /nfs/dbraw/zinc/41/26/90/574412690.db2.gz FGJNOXMHWXEMHU-KXYZOESZSA-N -3 3 622.799 7.286 1 30 endogenous,in-man KKEFHL C=C(C)[C@H]1CC[C@@]2(C(=O)[O-])CC[C@@]3(C)[C@@H](CC[C@H]4[C@@]5(C)C[C@@H](OC(=O)c6ccc([O-])c(O)c6)[C@@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]12 ZINC000118937391 574412692 /nfs/dbraw/zinc/41/26/92/574412692.db2.gz MKDOBXUKRMFQNI-CXGPJMODSA-N -2 3 608.816 7.336 1 30 endogenous,in-man KKEFHL Cc1cc(SC2=C([O-])O[C@@](CCc3ccc(O)cc3)(C3CC3)CC2=O)c(C(C)(C)C)cc1[N-]S(=O)(=O)c1ccccc1 ZINC000027981575 561891679 /nfs/dbraw/zinc/89/16/79/561891679.db2.gz LIRWTXDSEFSWNB-MGBGTMOVSA-N -2 3 607.794 7.389 1 30 KKEFHL Cc1cc(SC2=C([O-])C[C@](CCc3ccc(O)cc3)(C3CC3)OC2=O)c(C(C)(C)C)cc1[N-]S(=O)(=O)c1ccccc1 ZINC000027981575 561891681 /nfs/dbraw/zinc/89/16/81/561891681.db2.gz LIRWTXDSEFSWNB-MGBGTMOVSA-N -2 3 607.794 7.389 1 30 KKEFHL Cc1cc(SC2=C([O-])O[C@@](C)(CCc3ccc(O)cc3)CC2=O)c(C(C)(C)C)cc1[N-]S(=O)(=O)c1ccc(-c2cccs2)cc1 ZINC000027983763 561891890 /nfs/dbraw/zinc/89/18/90/561891890.db2.gz SINZKBHYTMTLPJ-DHUJRADRSA-N -2 3 663.883 8.728 1 30 KKEFHL Cc1cc(SC2=C([O-])C[C@](C)(CCc3ccc(O)cc3)OC2=O)c(C(C)(C)C)cc1[N-]S(=O)(=O)c1ccc(-c2cccs2)cc1 ZINC000027983763 561891892 /nfs/dbraw/zinc/89/18/92/561891892.db2.gz SINZKBHYTMTLPJ-DHUJRADRSA-N -2 3 663.883 8.728 1 30 KKEFHL Cc1cc(SC2=C([O-])O[C@@](C)(CCc3ccc(O)cc3)CC2=O)c(C(C)(C)C)cc1[N-]S(=O)(=O)c1ccc(Cl)cc1 ZINC000027984214 561892062 /nfs/dbraw/zinc/89/20/62/561892062.db2.gz FVWROEHHYCJMAB-HKBQPEDESA-N -2 3 616.201 7.652 1 30 KKEFHL Cc1cc(SC2=C([O-])C[C@](C)(CCc3ccc(O)cc3)OC2=O)c(C(C)(C)C)cc1[N-]S(=O)(=O)c1ccc(Cl)cc1 ZINC000027984214 561892063 /nfs/dbraw/zinc/89/20/63/561892063.db2.gz FVWROEHHYCJMAB-HKBQPEDESA-N -2 3 616.201 7.652 1 30 KKEFHL CCCCCCCCCCCCCCCC(=O)N[C@H](CCP(=O)([O-])[O-])Cc1ccc(OCc2ccccn2)cc1 ZINC000036179010 562049977 /nfs/dbraw/zinc/04/99/77/562049977.db2.gz DEJKWCWVWGRHDH-GDLZYMKVSA-N -2 3 574.743 7.737 1 30 KKEFHL CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ccccn2)cc1)[C@H](O)CP(=O)([O-])[O-] ZINC000043569377 562649799 /nfs/dbraw/zinc/64/97/99/562649799.db2.gz WVTXNQGXQGFWGB-IOWSJCHKSA-N -2 3 590.742 6.708 1 30 KKEFHL CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)CP(=O)([O-])[O-] ZINC000044086420 562652187 /nfs/dbraw/zinc/65/21/87/562652187.db2.gz XKKOJCGPMJRZNE-VWLOTQADSA-N -2 3 511.640 5.951 1 30 KKEFHL CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCP(=O)([O-])[O-])Cc1ccc(OCc2ncc(C)c(OC)c2C)cc1 ZINC000049933035 562694857 /nfs/dbraw/zinc/69/48/57/562694857.db2.gz WDOSFOOESMCPNR-DEAWDCQTSA-N -2 3 658.861 8.919 1 30 KKEFHL Cc1cc(SC2=C([O-])C[C@@](CCc3ccccc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1[N-]S(=O)(=O)c1ccc(C(F)(F)F)cc1 ZINC000049952424 562695795 /nfs/dbraw/zinc/69/57/95/562695795.db2.gz CMMMTJCZUUSEPB-XIFFEERXSA-N -2 3 661.808 8.948 1 30 KKEFHL Cc1cc(SC2=C([O-])O[C@](CCc3ccccc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1[N-]S(=O)(=O)c1ccc(C(F)(F)F)cc1 ZINC000049952424 562695796 /nfs/dbraw/zinc/69/57/96/562695796.db2.gz CMMMTJCZUUSEPB-XIFFEERXSA-N -2 3 661.808 8.948 1 30 KKEFHL C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC/C(C)=C/COc1c(=O)c2c([O-])cc([O-])cc2oc1-c1ccc(OC)cc1 ZINC000064491714 562705976 /nfs/dbraw/zinc/70/59/76/562705976.db2.gz HXNTXSNZMSSEPW-NPUADACXSA-N -2 3 572.742 8.784 1 30 KKEFHL CC1=C(C2=C(C)C(=O)c3c(cc([O-])c(O)c3Cc3ccccc3)C2=O)C(=O)c2cc([O-])c(O)c(Cc3ccccc3)c2C1=O ZINC000064527171 562706819 /nfs/dbraw/zinc/70/68/19/562706819.db2.gz IEJPMWKHSOLTHK-UHFFFAOYSA-N -2 3 586.596 5.782 1 30 KKEFHL CC1=C(C2=C(C)C(=O)c3c(cc([O-])c(O)c3Cc3ccccc3)C2=O)C(=O)c2cc(O)c([O-])c(Cc3ccccc3)c2C1=O ZINC000064527171 562706820 /nfs/dbraw/zinc/70/68/20/562706820.db2.gz IEJPMWKHSOLTHK-UHFFFAOYSA-N -2 3 586.596 5.782 1 30 KKEFHL CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ccc(Cl)cc2Cl)cc1)[C@H](O)CP(=O)([O-])[O-] ZINC000072114037 562722646 /nfs/dbraw/zinc/72/26/46/562722646.db2.gz OXEUQQOZZGRELK-AJQTZOPKSA-N -2 3 658.644 8.620 1 30 KKEFHL CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ncc(C)c(OCC)c2C)cc1)[C@H](O)CP(=O)([O-])[O-] ZINC000072115251 562722905 /nfs/dbraw/zinc/72/29/05/562722905.db2.gz YPJATZKRUQQKOR-UZNNEEJFSA-N -2 3 662.849 7.723 1 30 KKEFHL CC1=C(C2=C(C)C(=O)c3c(cc([O-])c(O)c3CCCc3ccc(F)cc3)C2=O)C(=O)c2cc([O-])c(O)c(CCCc3ccc(F)cc3)c2C1=O ZINC000072148937 562729979 /nfs/dbraw/zinc/72/99/79/562729979.db2.gz UZIPUNYYGQTJKB-UHFFFAOYSA-N -2 3 678.684 7.229 1 30 KKEFHL COc1cc([O-])c([C@@H](/C=C/C[C@@H](O)CCc2ccc(O)cc2)c2ccc(O)cc2)c([O-])c1C(=O)/C=C/c1ccccc1 ZINC000082152296 562740035 /nfs/dbraw/zinc/74/00/35/562740035.db2.gz CHMHCJPJPCCBKX-ZMWVNLCDSA-N -2 3 566.650 6.486 1 30 KKEFHL C/C(=C/C[C@@]12OC(C)(C)[C@@H]3C[C@@H](C=C4C(=O)c5c([O-])c6c(c(C[C@@H]7OC7(C)C)c5O[C@]431)O[C@](C)(CC[C@@H]1OC1(C)C)C=C6)C2=O)C(=O)[O-] ZINC000096902054 562797235 /nfs/dbraw/zinc/79/72/35/562797235.db2.gz BIGAHFWHALQTRA-VZBPMLDRSA-N -2 3 660.760 5.662 1 30 KKEFHL N#Cc1ccc(S(=O)(=O)[N-]c2cccc([C@@H](c3c([O-])oc4c(c3=O)CCCCCC4)C3CC3)c2)cc1 ZINC000100764717 562807731 /nfs/dbraw/zinc/80/77/31/562807731.db2.gz MKFMCZXWZFBAFX-VWLOTQADSA-N -2 3 504.608 5.219 1 30 KKEFHL N#Cc1ccc(S(=O)(=O)[N-]c2cccc([C@@H](c3c([O-])c4c(oc3=O)CCCCCC4)C3CC3)c2)cc1 ZINC000100764717 562807732 /nfs/dbraw/zinc/80/77/32/562807732.db2.gz MKFMCZXWZFBAFX-VWLOTQADSA-N -2 3 504.608 5.219 1 30 KKEFHL Cc1cc(SC2=C([O-])C[C@](CCc3ccccc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1[N-]S(=O)(=O)c1ccc(C#N)cc1 ZINC000100987440 562808617 /nfs/dbraw/zinc/80/86/17/562808617.db2.gz LZHGCJLCKSBXHL-UUWRZZSWSA-N -2 3 618.821 7.801 1 30 KKEFHL Cc1cc(SC2=C([O-])O[C@@](CCc3ccccc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1[N-]S(=O)(=O)c1ccc(C#N)cc1 ZINC000100987440 562808618 /nfs/dbraw/zinc/80/86/18/562808618.db2.gz LZHGCJLCKSBXHL-UUWRZZSWSA-N -2 3 618.821 7.801 1 30 KKEFHL Cc1c([O-])c([C@H](CC(C)C)C2=C([O-])C(C)(C)C(=O)C(C)(C)C2=O)c(O)c(C(=O)CCc2ccccc2)c1O ZINC000101198805 562809937 /nfs/dbraw/zinc/80/99/37/562809937.db2.gz LCFIVEWYLOYPOX-IBGZPJMESA-N -2 3 522.638 6.073 1 30 in-vivo KKEFHL CC(C)[C@@H](C1=C([O-])c2ccccc2C1=O)c1c([O-])c(C(=O)c2ccccc2)c([O-])c([C@@H](C2=C([O-])c3ccccc3C2=O)C(C)C)c1O ZINC000144983360 562836825 /nfs/dbraw/zinc/83/68/25/562836825.db2.gz AJEUANSDIAGOGR-WMPKNSHKSA-N -4 3 630.693 7.845 1 30 KKEFHL COCCOCCOCCNC=C1C(=O)C(=O)C(C(C)C)c2cc(C)c(-c3c(C)cc4c(c3[O-])C(=CNCCOCCOCCOC)C(=O)C(=O)C4C(C)C)c([O-])c21 ZINC000169651725 562864963 /nfs/dbraw/zinc/86/49/63/562864963.db2.gz UDLRHUAKNQCCME-PUHRYQSPSA-N -2 3 808.966 5.617 1 30 KKEFHL CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4cc(/C=N/N5CCCCC5)c(c([O-])c4c([O-])c3C)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C)C2=O ZINC000299843351 562888988 /nfs/dbraw/zinc/88/89/88/562888988.db2.gz KNLGAXJSICDYPJ-FKKOQQLSSA-N -2 3 791.939 5.868 1 30 KKEFHL CC(C)CC(=O)c1c(O)c([C@@H](CC(C)C)C2=C([O-])C(C)(C)C(=O)C(C)(C)C2=O)c([O-])c([C@@H](CC(C)C)C2=C([O-])C(C)(C)C(=O)C(C)(C)C2=O)c1O ZINC000473129060 562899957 /nfs/dbraw/zinc/89/99/57/562899957.db2.gz FINQJSXRBIUNSB-FGZHOGPDSA-N -3 3 710.905 8.324 1 30 KKEFHL O=C(C1=C(c2ccc([O-])c(Br)c2)/C(=C/c2ccc([O-])c(Br)c2)OC1=O)c1ccc([O-])c(Br)c1 ZINC000473131331 562900177 /nfs/dbraw/zinc/90/01/77/562900177.db2.gz OTEVUALBCOCPJJ-ZBKNUEDVSA-N -3 3 637.074 6.325 1 30 KKEFHL O=C1c2c(cc([O-])cc2O)O/C1=C\c1ccc(-c2ccc(/C=C3\Oc4cc([O-])cc(O)c4C3=O)cc2)cc1 ZINC000653699393 562907268 /nfs/dbraw/zinc/90/72/68/562907268.db2.gz GPLFJKNOAPGUKO-UMOSFCNPSA-N -2 3 506.466 5.408 1 30 KKEFHL O=C1c2c(cc([O-])cc2O)O/C1=C\c1ccc(OCCCOc2ccc(/C=C3\Oc4cc([O-])cc(O)c4C3=O)cc2)cc1 ZINC000653722452 562908812 /nfs/dbraw/zinc/90/88/12/562908812.db2.gz KIFVOMLSWPKPAI-RWRYHAECSA-N -2 3 580.545 5.589 1 30 KKEFHL C=C(C)[C@@H]1CC[C@]2(C(=O)N[C@@H](CN(C)C)C(=O)[O-])CC[C@]3(C)[C@H](CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)C(c5ccc(C(=O)[O-])cc5)=CC[C@@]34C)[C@@H]12 ZINC000653745149 562910328 /nfs/dbraw/zinc/91/03/28/562910328.db2.gz SFXSLYQTMVSBIQ-RJJMPLAHSA-N -2 3 672.951 8.167 1 30 KKEFHL C=C(C)[C@H](CC=C(C)C)CC[C@@]12C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C1=O)C([O-])=C(C(=O)c1ccc([O-])c(O)c1)C2=O ZINC000100003260 565191005 /nfs/dbraw/zinc/19/10/05/565191005.db2.gz MZEHVJDAONKXBH-FSJWQEPZSA-N -2 3 616.839 9.305 1 30 biogenic,in-vitro KKEFHL COc1cc([O-])c(C(=O)/C=C/c2ccc(O)cc2)cc1Oc1ccc(/C=C/C(=O)c2ccc(O)cc2[O-])cc1 ZINC000006041760 561702446 /nfs/dbraw/zinc/70/24/46/561702446.db2.gz VWFAAFDOTKTTKV-MKFXEVHTSA-N -2 3 524.525 6.102 1 30 KKEFHL O=C([O-])c1ccc([O-])c(/C=N/O[C@@H](c2ccc(OCc3ccc4ccccc4n3)cc2)C2CCCCC2)c1 ZINC000013557754 561719051 /nfs/dbraw/zinc/71/90/51/561719051.db2.gz UDRMDDIBFBXQSF-UOMFLXKPSA-N -2 3 510.590 6.890 1 30 KKEFHL C[C@H](c1ccc(N2CCN(c3ccccc3)CC2)cc1)N([O-])C(=O)c1ccccc1-c1ccccc1C(=O)[O-] ZINC000013606328 561721751 /nfs/dbraw/zinc/72/17/51/561721751.db2.gz PZSNTVKADRVBTF-HSZRJFAPSA-N -2 3 521.617 5.971 1 30 KKEFHL CCC(=O)Oc1c(-c2c(C)cc3c(c(C#N)c([O-])c(O)c3C(C)C)c2OC(=O)CC)c(C)cc2c1c(C#N)c([O-])c(O)c2C(C)C ZINC000029483002 562027775 /nfs/dbraw/zinc/02/77/75/562027775.db2.gz AAVOEDYCRXZYKX-UHFFFAOYSA-N -2 3 624.690 7.720 1 30 KKEFHL CCCC(=O)Oc1c(-c2c(C)cc3c(c(C#N)c([O-])c(O)c3C(C)C)c2OC(=O)CCC)c(C)cc2c1c(C#N)c([O-])c(O)c2C(C)C ZINC000029483389 562027860 /nfs/dbraw/zinc/02/78/60/562027860.db2.gz MJGLZUQZRBWJLM-UHFFFAOYSA-N -2 3 652.744 8.500 1 30 KKEFHL CCCCCCCCCCCCCCCC(=O)N[C@H](Cc1ccc(OCCC(C)C)cc1)[C@@H](O)CP(=O)([O-])[O-] ZINC000043569503 562649796 /nfs/dbraw/zinc/64/97/96/562649796.db2.gz CDGLWRPKEHEWDP-IHLOFXLRSA-N -2 3 569.764 7.159 1 30 KKEFHL CCCCCCCCCCCCCCCC(=O)N[C@H](Cc1ccc(OCCC)cc1)[C@H](O)CP(=O)([O-])[O-] ZINC000043569516 562649822 /nfs/dbraw/zinc/64/98/22/562649822.db2.gz AWEJJSWIKUDSSB-VSGBNLITSA-N -2 3 541.710 6.523 1 30 KKEFHL CCCCCCCCCCCCCCCCCCCC[S@@+](C)CC(P(=O)([O-])[O-])P(=O)([O-])[O-] ZINC000043587127 562649980 /nfs/dbraw/zinc/64/99/80/562649980.db2.gz GQOHXUYLYPUZRH-YTTGMZPUSA-O -3 3 517.670 6.958 1 30 KKEFHL O=c1c(O)c([O-])c([O-])c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000043888181 562651106 /nfs/dbraw/zinc/65/11/06/562651106.db2.gz IOLBANMTADLOPS-UHFFFAOYSA-N -2 3 578.305 7.573 1 30 KKEFHL C=C(C)c1cc2c([O-])c3c(=O)c(CC=C(C)C)c(O)cc-3oc2c2c([O-])c3c(c(O)c12)OC(C)(C)C=C3 ZINC000049073218 562664291 /nfs/dbraw/zinc/66/42/91/562664291.db2.gz LLUXECPYCJLZIY-UHFFFAOYSA-N -2 3 500.547 6.648 1 30 KKEFHL C=CCCOc1cc(=O)c2c([O-])c([O-])c(-c3ccc4c(c3)O[C@@H](c3ccc(OCCC=C)c(OC)c3)[C@@H](CO)O4)oc-2c1 ZINC000049694907 562670012 /nfs/dbraw/zinc/67/00/12/562670012.db2.gz JGWZSZSEHHNPCR-NSJVFKKDSA-N -2 3 588.609 5.663 1 30 KKEFHL N#Cc1c(=O)[n-]c(-c2ccc(N3C(=O)c4ccccc4NC34CCCCC4)cc2)cc1-c1ccccc1[O-] ZINC000049808190 562686578 /nfs/dbraw/zinc/68/65/78/562686578.db2.gz IIPVKZOUOCDFEP-UHFFFAOYSA-N -2 3 502.574 6.019 1 30 KKEFHL Cc1cc(SC2=C([O-])O[C@@](CCc3ccc(O)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1[N-]S(=O)(=O)c1ccc(C(F)(F)F)cc1 ZINC000049932180 562694790 /nfs/dbraw/zinc/69/47/90/562694790.db2.gz LNUBNHRKQWWRHQ-MGBGTMOVSA-N -2 3 677.807 8.654 1 30 KKEFHL Cc1cc(SC2=C([O-])C[C@](CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1[N-]S(=O)(=O)c1ccc(C(F)(F)F)cc1 ZINC000049932180 562694791 /nfs/dbraw/zinc/69/47/91/562694791.db2.gz LNUBNHRKQWWRHQ-MGBGTMOVSA-N -2 3 677.807 8.654 1 30 KKEFHL CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ccc(C)cc2C)cc1)[C@@H](O)CP(=O)([O-])[O-] ZINC000066252792 562714862 /nfs/dbraw/zinc/71/48/62/562714862.db2.gz HZKOPHPEOMSYFW-HEVIKAOCSA-N -2 3 617.808 7.930 1 30 KKEFHL O=C1/C(=C/c2ccc([O-])c(Br)c2)CN(Cc2ccc(Cl)cc2)C/C1=C\c1ccc([O-])c(Br)c1 ZINC000072108042 562721404 /nfs/dbraw/zinc/72/14/04/562721404.db2.gz RADKNBVRRFNZJK-LQGKIZFRSA-N -2 3 589.711 6.828 1 30 KKEFHL COc1ccc(CN2C/C(=C\c3ccc([O-])c(Br)c3)C(=O)/C(=C/c3ccc([O-])c(Br)c3)C2)cc1 ZINC000072109989 562721672 /nfs/dbraw/zinc/72/16/72/562721672.db2.gz CDFVFSMPUWLODY-CLVAPQHMSA-N -2 3 585.292 6.183 1 30 KKEFHL CCCCCCOc1ccc(C=CC(=O)COc2c(=O)c3c([O-])cc([O-])cc3oc2-c2ccc(O)cc2)cc1 ZINC000072118291 562723486 /nfs/dbraw/zinc/72/34/86/562723486.db2.gz KMHXLAVHHUZXBO-IZZDOVSWSA-N -2 3 530.573 6.197 1 30 KKEFHL CCCCCCOc1ccc(C=CC(=O)COc2c(=O)c3c([O-])cc([O-])cc3oc2-c2ccc([O-])cc2)cc1 ZINC000072118291 562723487 /nfs/dbraw/zinc/72/34/87/562723487.db2.gz KMHXLAVHHUZXBO-IZZDOVSWSA-N -3 3 530.573 6.197 1 30 KKEFHL CC(C)CN(c1ccc([C@]([O-])(C#Cc2cccc(C(=O)[O-])c2)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1 ZINC000084709675 562750388 /nfs/dbraw/zinc/75/03/88/562750388.db2.gz JZDDMLSUAKIVJW-AREMUKBSSA-N -2 3 531.552 5.038 1 30 KKEFHL CCCCC(=O)OCC(=O)C1=Cc2c([O-])c3c(c(O)c2[C@@H](O[C@@H]2C[C@H]([N-]C(=O)C(F)(F)C(F)(F)F)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000095536574 562753982 /nfs/dbraw/zinc/75/39/82/562753982.db2.gz ZWQWNWVWRPWJGM-AZEKOWBBSA-N -2 3 755.642 5.048 1 30 KKEFHL CCCCC(=O)OCC(=O)C1=Cc2c(O)c3c(c([O-])c2[C@@H](O[C@@H]2C[C@H]([N-]C(=O)C(F)(F)C(F)(F)F)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000095536574 562753983 /nfs/dbraw/zinc/75/39/83/562753983.db2.gz ZWQWNWVWRPWJGM-AZEKOWBBSA-N -2 3 755.642 5.048 1 30 KKEFHL CCCCCCCCCCCNC(=O)N[C@@H](C(=O)[O-])[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](N)Cc2ccc(c([N+](=O)[O-])c2)Oc2cc1cc([O-])c2OC ZINC000095541529 562756178 /nfs/dbraw/zinc/75/61/78/562756178.db2.gz ZIEGSJXGDSSYRM-OXFRKBCLSA-N -2 3 776.888 5.153 1 30 KKEFHL CC(C)=CCC[C@]1(C)C=Cc2c([O-])c3c(c(C/C=C(\C)CO)c2O1)O[C@]12C(=C[C@@H]4C[C@H]1C(C)(C)O[C@@]2(C/C=C(/C)C(=O)[O-])C4=O)C3=O ZINC000096903132 562797851 /nfs/dbraw/zinc/79/78/51/562797851.db2.gz ZYTYWRIALVJMNV-SIKUOAFKSA-N -2 3 644.761 6.212 1 30 KKEFHL CC(C)=CCc1c(C)cc([O-])c2c(O)c3c(cc12)C(CC=C(C)C)(CC=C(C)C)C(=O)C(CC=C(C)C)=C3[O-] ZINC000101585738 562811344 /nfs/dbraw/zinc/81/13/44/562811344.db2.gz SUULLHWCJDOMBX-UHFFFAOYSA-N -2 3 528.733 9.383 1 30 KKEFHL O=C(C=Cc1ccccc1Cl)Nc1ccc(C(=O)Nc2ccc3c(c2)N([O-])C(=O)C3=C([O-])c2ccccc2)cc1 ZINC000101684474 562811718 /nfs/dbraw/zinc/81/17/18/562811718.db2.gz TVPNRHMLBMUNLS-QPKSJOODSA-N -2 3 551.986 6.406 1 30 KKEFHL COc1cc(O)c([C@H]2C[C@@H](c3ccccc3)Oc3c(C=O)c(O)cc([O-])c32)c([O-])c1C(=O)/C=C/c1ccccc1 ZINC000103298372 562824801 /nfs/dbraw/zinc/82/48/01/562824801.db2.gz OACOFTWOXMNEJW-UDJACXQRSA-N -2 3 538.552 5.882 1 30 KKEFHL C=C(C)[C@H](O)Cc1c2oc3c(c2c(O)c(C(=O)[C@@H](C)CC)c1[O-])c([O-])c(CC=C(C)C)c(O)c3C(=O)[C@@H](C)CC ZINC000113981486 562826925 /nfs/dbraw/zinc/82/69/25/562826925.db2.gz WXPMFVVMYYHSEH-ABSDTBQOSA-N -2 3 552.664 6.854 1 30 KKEFHL CCCCCC(=O)c1c(O)c([C@H](C2=C([O-])C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)c([O-])c([C@H](C2=C([O-])C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)c1O ZINC000150553391 562844658 /nfs/dbraw/zinc/84/46/58/562844658.db2.gz LQEXHUUSBGSPPT-FGZHOGPDSA-N -3 3 696.878 8.078 1 30 KKEFHL Cc1cc2c(c([O-])c1-c1c(C)cc3c(c1[O-])C(=CNC(C)(C)C(=O)[O-])C(=O)C(=O)C3C(C)C)C(=CNC(C)(C)C(=O)[O-])C(=O)C(=O)C2C(C)C ZINC000150590288 562846142 /nfs/dbraw/zinc/84/61/42/562846142.db2.gz RAGKDAMCOZYVFA-JZTLMNBPSA-N -4 3 688.774 5.985 1 30 KKEFHL N#CCc1ccc(-n2c(=O)[n-]c3c2c2cc(-c4cccc([N-]S(=O)(=O)c5ccc(F)cc5)c4)ccc2oc3=O)cc1 ZINC000210261946 562876985 /nfs/dbraw/zinc/87/69/85/562876985.db2.gz UKQTYWQGSFWVRR-UHFFFAOYSA-N -2 3 566.570 5.098 1 30 KKEFHL C=C(C)[C@@H](CC=C(C)C)C[C@]12C[C@@H](C[C@H](O)C(C)(C)OC)C(C)(C)[C@](CC=C(C)C)(C1=O)C([O-])=C(C(=O)c1ccc([O-])c(O)c1)C2=O ZINC000299831587 562885613 /nfs/dbraw/zinc/88/56/13/562885613.db2.gz CUGYULTVVPEDBO-ZEJNRCRXSA-N -2 3 650.853 7.734 1 30 KKEFHL C=C(C)[C@H](CC=C(C)C)C[C@]12C[C@@H](C[C@H](O)C(C)(C)OC)C(C)(C)[C@](CC=C(C)C)(C1=O)C([O-])=C(C(=O)c1ccc([O-])c(O)c1)C2=O ZINC000299831578 562885633 /nfs/dbraw/zinc/88/56/33/562885633.db2.gz CUGYULTVVPEDBO-GPKAZVGASA-N -2 3 650.853 7.734 1 30 KKEFHL O=C(c1ccco1)C1=C(c2ccc([O-])c(Br)c2)/C(=C/c2ccc([O-])c(Br)c2)OC1=O ZINC000473128619 562899940 /nfs/dbraw/zinc/89/99/40/562899940.db2.gz CXYVEZMKARZIJF-NVMNQCDNSA-N -2 3 532.140 5.450 1 30 KKEFHL CC(C)[C@@H](c1c([O-])c(C(=O)c2ccccc2)c([O-])c([C@@H](C(C)C)C2C(=O)CC(C)(C)CC2=O)c1O)C1C(=O)CC(C)(C)CC1=O ZINC000473133108 562900301 /nfs/dbraw/zinc/90/03/01/562900301.db2.gz XJXBMDXUNSJLIA-WMPKNSHKSA-N -2 3 618.767 7.916 1 30 KKEFHL C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)C(c5cccc(-c6nnn[n-]6)c5)=CC[C@@]34C)[C@@H]12 ZINC000653728098 562909316 /nfs/dbraw/zinc/90/93/16/562909316.db2.gz OTKAMDGGHKJIGH-IYFAHJLCSA-N -2 3 582.833 8.602 1 30 KKEFHL C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)C(c5cccc(-c6nn[n-]n6)c5)=CC[C@@]34C)[C@@H]12 ZINC000653728098 562909317 /nfs/dbraw/zinc/90/93/17/562909317.db2.gz OTKAMDGGHKJIGH-IYFAHJLCSA-N -2 3 582.833 8.602 1 30 KKEFHL C=C1C(=O)C([O-])=C(CCCCCCC/C=C\CCCCCCCC2=C([O-])C(=O)C=C(OC)C2=O)C(O)C1=O ZINC000085738130 291959674 /nfs/dbraw/zinc/95/96/74/291959674.db2.gz KRSLVFPYJNSDEQ-ARJAWSKDSA-N -2 3 528.642 6.294 1 30 biogenic,in-vitro KKEFHL COc1ccc(/C(=N/[O-])c2ccccc2-c2nc3ccccc3c(=O)n2-c2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)cc1C ZINC000005729415 561697772 /nfs/dbraw/zinc/69/77/72/561697772.db2.gz XGWFSFRCXHAZOB-ONQIKCEGSA-N -2 3 618.675 5.187 1 30 KKEFHL O=C([O-])c1ccc([O-])c(/C=N/O[C@H](c2ccc(OCc3ccc4ccccc4n3)cc2)C2CCCCC2)c1 ZINC000013557753 561719045 /nfs/dbraw/zinc/71/90/45/561719045.db2.gz UDRMDDIBFBXQSF-MGIIWKBQSA-N -2 3 510.590 6.890 1 30 KKEFHL Cc1cc(SC2=C([O-])O[C@](CCc3ccc(O)cc3)(C3CCCC3)CC2=O)c(C(C)(C)C)cc1[N-]S(=O)(=O)c1ccccc1 ZINC000027989720 561892830 /nfs/dbraw/zinc/89/28/30/561892830.db2.gz MJEPQKBDKGYZND-DHUJRADRSA-N -2 3 635.848 8.169 1 30 KKEFHL Cc1cc(SC2=C([O-])C[C@@](CCc3ccc(O)cc3)(C3CCCC3)OC2=O)c(C(C)(C)C)cc1[N-]S(=O)(=O)c1ccccc1 ZINC000027989720 561892832 /nfs/dbraw/zinc/89/28/32/561892832.db2.gz MJEPQKBDKGYZND-DHUJRADRSA-N -2 3 635.848 8.169 1 30 KKEFHL COc1ccc(C2=CC(=O)[C@@H]3C(=O)C=C([O-])C(c4cc(-c5cc([O-])c6c(=O)cc(OC)cc-6o5)ccc4OC)[C@H]3O2)cc1 ZINC000028462573 561925538 /nfs/dbraw/zinc/92/55/38/561925538.db2.gz MFSBODFLFYAJJW-JHOUSYSJSA-N -2 3 582.561 5.541 1 30 KKEFHL CCCCCCCCCCCc1cc([O-])cc(O)c1C(=O)O[C@@H](CCC)CCCCCCCc1cc(OS(=O)(=O)[O-])cc(OS(=O)(=O)[O-])c1 ZINC000031706041 562036232 /nfs/dbraw/zinc/03/62/32/562036232.db2.gz XOHABRRTQMIREI-PMERELPUSA-N -3 3 730.939 8.443 1 30 KKEFHL Cc1cc(SC2=C([O-])O[C@](C)(CCc3ccc(O)cc3)CC2=O)c(C(C)(C)C)cc1[N-]S(=O)(=O)c1ccccc1 ZINC000038155899 562068081 /nfs/dbraw/zinc/06/80/81/562068081.db2.gz RLOFDDOPXITEMK-WJOKGBTCSA-N -2 3 581.756 6.999 1 30 KKEFHL Cc1cc(SC2=C([O-])C[C@@](C)(CCc3ccc(O)cc3)OC2=O)c(C(C)(C)C)cc1[N-]S(=O)(=O)c1ccccc1 ZINC000038155899 562068083 /nfs/dbraw/zinc/06/80/83/562068083.db2.gz RLOFDDOPXITEMK-WJOKGBTCSA-N -2 3 581.756 6.999 1 30 KKEFHL CCCCCCCCCCCCCCCC(=O)N[C@H](Cc1ccc(OCCC)cc1)C(=O)CP(=O)([O-])[O-] ZINC000043562099 562649748 /nfs/dbraw/zinc/64/97/48/562649748.db2.gz OHOXOKMWWABTKO-HHHXNRCGSA-N -2 3 539.694 6.731 1 30 KKEFHL CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCCCCC)cc1)[C@@H](O)CP(=O)([O-])[O-] ZINC000043562154 562649764 /nfs/dbraw/zinc/64/97/64/562649764.db2.gz RNBGRVYUFKXXCC-KYJUHHDHSA-N -2 3 569.764 7.303 1 30 KKEFHL CCCCCCCCCCCCCCCC(=O)N[C@H](Cc1ccc(OCc2ccccc2)cc1)[C@@H](O)CP(=O)([O-])[O-] ZINC000043569374 562649769 /nfs/dbraw/zinc/64/97/69/562649769.db2.gz JIPHEQXXLRCPTP-ZWXJPIIXSA-N -2 3 589.754 7.313 1 30 KKEFHL CCCCCCCCCCCCCCCC(=O)N[C@H](Cc1ccc(OCCC(C)C)cc1)[C@H](O)CP(=O)([O-])[O-] ZINC000043569501 562649790 /nfs/dbraw/zinc/64/97/90/562649790.db2.gz CDGLWRPKEHEWDP-LOYHVIPDSA-N -2 3 569.764 7.159 1 30 KKEFHL CCCCCCCCCCCCCC(=O)N[C@H](Cc1ccc(OCc2ncc(C)c(OC)c2C)cc1)[C@H](O)CP(=O)([O-])[O-] ZINC000043569578 562649835 /nfs/dbraw/zinc/64/98/35/562649835.db2.gz QTNUKPUYAGPOIX-BVRKHOPBSA-N -2 3 620.768 6.553 1 30 KKEFHL CCCCCCCCCCCCCCCC(=O)N[C@H](Cc1ccc(OCCC(C)C)cc1)C(=O)CP(=O)([O-])[O-] ZINC000043569550 562649864 /nfs/dbraw/zinc/64/98/64/562649864.db2.gz CAPIWTOPWXNGNR-GDLZYMKVSA-N -2 3 567.748 7.367 1 30 KKEFHL CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1cn(Cc2ccccc2)c2ccccc12)[C@@H](O)CP(=O)([O-])[O-] ZINC000043641025 562650496 /nfs/dbraw/zinc/65/04/96/562650496.db2.gz UPQJNGGXTGBGHF-TWJUONSBSA-N -2 3 612.792 7.737 1 30 KKEFHL CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)CP(=O)([O-])[O-] ZINC000043641154 562650523 /nfs/dbraw/zinc/65/05/23/562650523.db2.gz XRTRRRVLVXYONA-SANMLTNESA-N -2 3 520.651 6.423 1 30 KKEFHL CCCCCCCCCCCCCCCC(=O)N[C@H](Cc1ccc(OCc2ccccn2)cc1)[C@H](O)CP(=O)([O-])[O-] ZINC000044093609 562652327 /nfs/dbraw/zinc/65/23/27/562652327.db2.gz WVTXNQGXQGFWGB-FIRIVFDPSA-N -2 3 590.742 6.708 1 30 KKEFHL C=C1[C@H](C[C@@H]2C(C)=CC[C@H]3[C@H](O)C(OC)=CC(=O)[C@@]23c2cc(=O)c3c([O-])cc([O-])cc3o2)[C@@]2(C)CCCC(C)(C)[C@@H]2C[C@@H]1O ZINC000049780435 562681721 /nfs/dbraw/zinc/68/17/21/562681721.db2.gz LVNKBVBEDBVHKZ-XGOQVFSCSA-N -2 3 604.740 5.658 1 30 KKEFHL CN([O-])C(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@@H]([N-]S(=O)(=O)C(F)(F)F)CC[C@@]34C)[C@@H]2C1 ZINC000064527610 562707028 /nfs/dbraw/zinc/70/70/28/562707028.db2.gz SOEXDDXZNDZBHI-BDANYOJNSA-N -2 3 630.814 6.623 1 30 KKEFHL CN([O-])C(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](Oc5nc(=O)o[n-]5)CC[C@@]34C)[C@@H]2C1 ZINC000066112767 562712110 /nfs/dbraw/zinc/71/21/10/562712110.db2.gz ZBWAJSRMNVFHIR-OAFQVGTHSA-N -2 3 583.770 6.351 1 30 KKEFHL CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ccc(OC)c(C)c2)cc1)[C@H](O)CP(=O)([O-])[O-] ZINC000066259075 562715145 /nfs/dbraw/zinc/71/51/45/562715145.db2.gz XWCFATUQAGBKJT-JHOUSYSJSA-N -2 3 633.807 7.630 1 30 KKEFHL Cc1ccccc1CN1C/C(=C\c2ccc([O-])c(Br)c2)C(=O)/C(=C/c2ccc([O-])c(Br)c2)C1 ZINC000072107291 562721250 /nfs/dbraw/zinc/72/12/50/562721250.db2.gz ACMXKKCTUDISBF-OIEABDAFSA-N -2 3 569.293 6.483 1 30 KKEFHL O=C1/C(=C/c2ccc([O-])c(Br)c2)CN(CCc2ccccc2)C/C1=C\c1ccc([O-])c(Br)c1 ZINC000072109837 562721664 /nfs/dbraw/zinc/72/16/64/562721664.db2.gz INDVSFRGHHEXBZ-ADYPVIEZSA-N -2 3 569.293 6.217 1 30 KKEFHL CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ncc(C)c(OCC)c2C)cc1)[C@@H](O)CP(=O)([O-])[O-] ZINC000072114031 562722641 /nfs/dbraw/zinc/72/26/41/562722641.db2.gz YPJATZKRUQQKOR-TWJUONSBSA-N -2 3 662.849 7.723 1 30 KKEFHL CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ncc(C)c(OC(C)C)c2C)cc1)[C@@H](O)CP(=O)([O-])[O-] ZINC000072115252 562722887 /nfs/dbraw/zinc/72/28/87/562722887.db2.gz MZTFIWJUKLAGOP-LRHLLKFHSA-N -2 3 676.876 8.112 1 30 KKEFHL COc1cc([O-])c([C@@H](/C=C/C[C@H](O)CCc2ccccc2)c2ccc(O)cc2)c([O-])c1C(=O)/C=C/c1ccccc1 ZINC000082152299 562740045 /nfs/dbraw/zinc/74/00/45/562740045.db2.gz DJTINKKXBIBDGX-ABBSEULXSA-N -2 3 550.651 6.780 1 30 KKEFHL CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)([O-])[O-])cc1)NC(=O)c1ccc(C#N)cc1)C(=O)Nc1cc(C(=O)NCc2ccccc2)cc(-c2cccc(C#N)c2)c1 ZINC000095547801 562758905 /nfs/dbraw/zinc/75/89/05/562758905.db2.gz YRGMOJWHYSHMKB-ZAQUEYBZSA-N -2 3 812.820 6.009 1 30 KKEFHL Cc1cc(SC2=C([O-])O[C@@](C)(CCc3ccc(O)cc3)CC2=O)c(C(C)(C)C)cc1[N-]S(=O)(=O)c1ccccc1 ZINC000100985181 562808604 /nfs/dbraw/zinc/80/86/04/562808604.db2.gz RLOFDDOPXITEMK-HKBQPEDESA-N -2 3 581.756 6.999 1 30 KKEFHL Cc1cc(SC2=C([O-])C[C@](C)(CCc3ccc(O)cc3)OC2=O)c(C(C)(C)C)cc1[N-]S(=O)(=O)c1ccccc1 ZINC000100985181 562808605 /nfs/dbraw/zinc/80/86/05/562808605.db2.gz RLOFDDOPXITEMK-HKBQPEDESA-N -2 3 581.756 6.999 1 30 KKEFHL Cc1cc(SC2=C([O-])C[C@@](CCc3ccccc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1[N-]S(=O)(=O)c1ccc(C#N)cc1 ZINC000100987441 562808627 /nfs/dbraw/zinc/80/86/27/562808627.db2.gz LZHGCJLCKSBXHL-UMSFTDKQSA-N -2 3 618.821 7.801 1 30 KKEFHL Cc1cc(SC2=C([O-])O[C@](CCc3ccccc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1[N-]S(=O)(=O)c1ccc(C#N)cc1 ZINC000100987441 562808628 /nfs/dbraw/zinc/80/86/28/562808628.db2.gz LZHGCJLCKSBXHL-UMSFTDKQSA-N -2 3 618.821 7.801 1 30 KKEFHL C=C(C)[C@@H](C=C(C)C)C[C@@]12C[C@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C1=O)C([O-])=C(C(=O)c1ccc([O-])c(O)c1)C2=O ZINC000101527358 562811271 /nfs/dbraw/zinc/81/12/71/562811271.db2.gz PERYNTNSURMRNO-AAXMREPPSA-N -2 3 588.785 8.525 1 30 KKEFHL C=C(C)[C@H](O)C[C@H](C[C@]12C[C@@H](CC=C(C)C)C(C)(C)[C@](CC=C(C)C)(C1=O)C([O-])=C(C(=O)c1ccc([O-])c(O)c1)C2=O)C(=C)C ZINC000102080924 562812709 /nfs/dbraw/zinc/81/27/09/562812709.db2.gz DIAUICLIYKIHDM-DVWZSJOGSA-N -2 3 618.811 7.885 1 30 KKEFHL Cc1cc2c(c([O-])c1-c1c(C)cc3c(c1[O-])C(=CNCCc1cccs1)C(=O)C(=O)C3C(C)C)C(=CNCCc1cccs1)C(=O)C(=O)C2C(C)C ZINC000150536563 562843964 /nfs/dbraw/zinc/84/39/64/562843964.db2.gz QUIKBWUIHSXFOV-NAZWXXJZSA-N -2 3 736.956 8.867 1 30 KKEFHL Cc1cc2c(c([O-])c1-c1c(C)cc3c(c1[O-])C(=CN[C@@H](C)C(=O)[O-])C(=O)C(=O)C3C(C)C)C(=CN[C@@H](C)C(=O)[O-])C(=O)C(=O)C2C(C)C ZINC000150582887 562845599 /nfs/dbraw/zinc/84/55/99/562845599.db2.gz GXGSHYCYQWMIDU-UCWRAEAVSA-N -4 3 660.720 5.204 1 30 KKEFHL O=C(N=C([O-])N(SN(C(=O)[N-]C(=O)c1c(F)cccc1F)c1ccc(OC(F)(F)F)cc1)c1ccc(OC(F)(F)F)cc1)c1c(F)cccc1F ZINC000150583629 562845675 /nfs/dbraw/zinc/84/56/75/562845675.db2.gz XIUAUADVNKOPAF-UHFFFAOYSA-N -2 3 750.527 8.016 1 30 KKEFHL O=C([N-]C(=O)N(SN(C(=O)[N-]C(=O)c1c(F)cccc1F)c1ccc(OC(F)(F)F)cc1)c1ccc(OC(F)(F)F)cc1)c1c(F)cccc1F ZINC000150583629 562845676 /nfs/dbraw/zinc/84/56/76/562845676.db2.gz XIUAUADVNKOPAF-UHFFFAOYSA-N -2 3 750.527 8.016 1 30 KKEFHL CC[C@H](C)[C@H](NC=C1C(=O)C(=O)C(C(C)C)c2cc(C)c(-c3c(C)cc4c(c3[O-])C(=CN[C@H](C(=O)[O-])[C@@H](C)CC)C(=O)C(=O)C4C(C)C)c([O-])c21)C(=O)[O-] ZINC000150590898 562846150 /nfs/dbraw/zinc/84/61/50/562846150.db2.gz XGZYLLMAWQCQAI-NWPPDFHYSA-N -4 3 744.882 7.257 1 30 KKEFHL C[C@H]1CC[C@H](C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)[O-])[C@H]2CC[C@H](Oc3ccc(=O)[n-]n3)CC2)CC1 ZINC000299847435 562889910 /nfs/dbraw/zinc/88/99/10/562889910.db2.gz QNJPBQKAIVUCEK-IFSQOONMSA-N -2 3 539.698 5.477 1 30 KKEFHL CC(C)=CCC/C(C)=C/CC1(C/C=C(\C)CCC=C(C)C)C(=O)C(=O)Cc2oc3cc([O-])cc([O-])c3c(=O)c21 ZINC000299861132 562893175 /nfs/dbraw/zinc/89/31/75/562893175.db2.gz KNDULHOSEJDEEI-MSKUYSOUSA-N -2 3 532.677 8.089 1 30 KKEFHL O=C1c2c(cc([O-])cc2O)O/C1=C\c1ccc(-c2ccccc2/C=C2\Oc3cc([O-])cc(O)c3C2=O)cc1 ZINC000653722484 562908817 /nfs/dbraw/zinc/90/88/17/562908817.db2.gz SDOUZOCVPOBWKK-UMOSFCNPSA-N -2 3 506.466 5.408 1 30 KKEFHL C=C(C)CC[C@H](C[C@]12C[C@H](CC=C(C)C)C(C)(C)[C@](CC=C(C)C)(C1=O)C([O-])=C(C(=O)c1ccc([O-])c(O)c1)C2=O)C(=C)C ZINC000100076977 565191882 /nfs/dbraw/zinc/19/18/82/565191882.db2.gz TZZQZCIACNYHBG-ATFZOKGUSA-N -2 3 602.812 8.758 1 30 biogenic,in-vitro KKEFHL O=C([O-])c1cc(Br)cc(C(=O)/C=C/c2ccc(OCc3ccc4ccccc4n3)cc2)c1[O-] ZINC000013761580 561727799 /nfs/dbraw/zinc/72/77/99/561727799.db2.gz FQNREFCZLPLEIF-KPKJPENVSA-N -2 3 504.336 5.876 1 30 KKEFHL O=C([O-])c1cc(Br)cc(C(=O)/C=C/c2cccc(OCc3ccc4ccccc4n3)c2)c1[O-] ZINC000013761583 561727822 /nfs/dbraw/zinc/72/78/22/561727822.db2.gz LMSOJQRZAUJDRM-DHZHZOJOSA-N -2 3 504.336 5.876 1 30 KKEFHL COc1c(-c2c(C)cc3c(c(C#N)c([O-])c(O)c3C(C)C)c2OC)c(C)cc2c1c(C#N)c([O-])c(O)c2C(C)C ZINC000026977799 561831052 /nfs/dbraw/zinc/83/10/52/561831052.db2.gz KIQWCLYGOZDPJC-UHFFFAOYSA-N -2 3 540.616 7.107 1 30 KKEFHL COc1ccc(C2=CC(=O)[C@@H]3C(=O)C=C([O-])C(c4cc(-c5cc(=O)c6c([O-])cc([O-])cc6o5)ccc4OC)[C@H]3O2)cc1 ZINC000028462557 561925504 /nfs/dbraw/zinc/92/55/04/561925504.db2.gz FRHGBLVZVQKHOI-AJQTZOPKSA-N -3 3 568.534 5.238 1 30 KKEFHL Cc1cc(SC2=C([O-])O[C@](CCc3ccc(O)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1[N-]S(=O)(=O)c1ccccc1 ZINC000038155908 562068034 /nfs/dbraw/zinc/06/80/34/562068034.db2.gz MJYXPDQIKRBDOY-XIFFEERXSA-N -2 3 609.810 7.635 1 30 KKEFHL Cc1cc(SC2=C([O-])C[C@@](CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1[N-]S(=O)(=O)c1ccccc1 ZINC000038155908 562068036 /nfs/dbraw/zinc/06/80/36/562068036.db2.gz MJYXPDQIKRBDOY-XIFFEERXSA-N -2 3 609.810 7.635 1 30 KKEFHL CCCCCCCCCCCCCCCCCCCC[S@+](C)CC(P(=O)([O-])[O-])P(=O)([O-])[O-] ZINC000043587128 562649954 /nfs/dbraw/zinc/64/99/54/562649954.db2.gz GQOHXUYLYPUZRH-JGCGQSQUSA-O -3 3 517.670 6.958 1 30 KKEFHL CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ncc(C)c(OC)c2C)cc1)[C@H](O)CP(=O)([O-])[O-] ZINC000043569683 562649861 /nfs/dbraw/zinc/64/98/61/562649861.db2.gz LRFVSHVAQRCXJH-CQTOTRCISA-N -2 3 648.822 7.333 1 30 KKEFHL CCCCCCCCCCCc1c2oc3c(c2cc(OC)c1[O-])C(=O)C(=O)C(CCCCCCCCCCC)=C3[O-] ZINC000044418431 562657316 /nfs/dbraw/zinc/65/73/16/562657316.db2.gz GMGRAGPXURLASU-UHFFFAOYSA-N -2 3 568.795 10.332 1 30 biogenic,in-vitro KKEFHL CCCCCCCCCCCCCCCCCC(=O)NC[C@H](CO[P@@](=O)([O-])OC[C@@H]1CC[C@H](n2cnc3c2nc[n-]c3=O)O1)OCC ZINC000049616248 562666773 /nfs/dbraw/zinc/66/67/73/562666773.db2.gz OKBJNWMJDNTVAV-PKZQBKLLSA-N -2 3 683.828 6.714 1 30 KKEFHL C=CCCOc1cc(=O)c2c([O-])c([O-])c(-c3ccc4c(c3)O[C@H](c3ccc(OCCC=C)c(OC)c3)[C@H](CO)O4)oc-2c1 ZINC000049694904 562669897 /nfs/dbraw/zinc/66/98/97/562669897.db2.gz JGWZSZSEHHNPCR-GMCHKSTQSA-N -2 3 588.609 5.663 1 30 KKEFHL N#Cc1cccc([N-]S(=O)(=O)c2ccc3ccc(NC(=O)Nc4ccc5ccc(S(=O)(=O)[N-]c6cccc(C#N)c6)cc5c4)cc3c2)c1 ZINC000049799589 562685369 /nfs/dbraw/zinc/68/53/69/562685369.db2.gz OBYFNUOIRGHOPX-UHFFFAOYSA-N -2 3 672.748 6.982 1 30 KKEFHL Cc1cc(SC2=C([O-])O[C@](CCc3ccc(O)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1[N-]S(=O)(=O)c1ccc(C(F)(F)F)cc1 ZINC000049932181 562694794 /nfs/dbraw/zinc/69/47/94/562694794.db2.gz LNUBNHRKQWWRHQ-XIFFEERXSA-N -2 3 677.807 8.654 1 30 KKEFHL Cc1cc(SC2=C([O-])C[C@@](CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1[N-]S(=O)(=O)c1ccc(C(F)(F)F)cc1 ZINC000049932181 562694795 /nfs/dbraw/zinc/69/47/95/562694795.db2.gz LNUBNHRKQWWRHQ-XIFFEERXSA-N -2 3 677.807 8.654 1 30 KKEFHL CC(C)=CCc1c2c(c([O-])c3c1OC(C)(C)[C@@H]1CCC(C)=C[C@@H]31)C(=O)C1=C[C@@H]3C[C@H]4C(C)(C)O[C@@](C/C=C(/C)C(=O)[O-])(C3=O)[C@@]14O2 ZINC000059085734 562701706 /nfs/dbraw/zinc/70/17/06/562701706.db2.gz FJRORJDZZLUAPP-LLYQEQCZSA-N -2 3 628.762 6.940 1 30 KKEFHL CC(C)=CCc1c2c(c([O-])c3c1OC(C)(C)[C@H]1CCC(C)=C[C@@H]31)C(=O)C1=C[C@@H]3C[C@H]4C(C)(C)O[C@@](C/C=C(/C)C(=O)[O-])(C3=O)[C@@]14O2 ZINC000059085736 562701729 /nfs/dbraw/zinc/70/17/29/562701729.db2.gz FJRORJDZZLUAPP-MITABILYSA-N -2 3 628.762 6.940 1 30 KKEFHL CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ccc(OC)c(C)c2)cc1)[C@@H](O)CP(=O)([O-])[O-] ZINC000066258739 562715068 /nfs/dbraw/zinc/71/50/68/562715068.db2.gz XWCFATUQAGBKJT-LQJZCPKCSA-N -2 3 633.807 7.630 1 30 KKEFHL Cc1ccc(CCc2c(O)c([O-])cc3c2C(=O)C(C)=C(C2=C(C)C(=O)c4c(cc([O-])c(O)c4CCc4ccc(C)cc4)C2=O)C3=O)cc1 ZINC000068250112 562716212 /nfs/dbraw/zinc/71/62/12/562716212.db2.gz KPHBSOQOTONLSS-UHFFFAOYSA-N -2 3 642.704 6.787 1 30 KKEFHL COc1cccc(CN2C/C(=C\c3ccc([O-])c(Br)c3)C(=O)/C(=C/c3ccc([O-])c(Br)c3)C2)c1 ZINC000072109988 562721651 /nfs/dbraw/zinc/72/16/51/562721651.db2.gz FXUFRGUDCXBIIU-VDEHPEQNSA-N -2 3 585.292 6.183 1 30 KKEFHL COc1cc([O-])c([C@H](/C=C/C[C@@H](O)CCc2ccc(O)cc2)c2ccc(O)cc2)c([O-])c1C(=O)/C=C/c1ccccc1 ZINC000082152298 562740074 /nfs/dbraw/zinc/74/00/74/562740074.db2.gz CHMHCJPJPCCBKX-ZNXDDXSSSA-N -2 3 566.650 6.486 1 30 KKEFHL CCCCc1ccc2ccccc2c1CNC(=O)c1c2c(c([O-])cc1OC)[C@@]1(C)C(=CC(=O)C(=C(C)[O-])C1=O)O2 ZINC000084722879 562751051 /nfs/dbraw/zinc/75/10/51/562751051.db2.gz UUQIELYOJRQZIE-JGCGQSQUSA-N -2 3 541.600 5.344 1 30 KKEFHL CCCCc1ccc2ccccc2c1CNC(=O)c1c2c(c([O-])cc1OC)[C@@]1(C)C(=CC([O-])=C(C(C)=O)C1=O)O2 ZINC000084722879 562751052 /nfs/dbraw/zinc/75/10/52/562751052.db2.gz UUQIELYOJRQZIE-JGCGQSQUSA-N -2 3 541.600 5.344 1 30 KKEFHL CCCCc1ccc2ccccc2c1CNC(=O)c1c2c(c([O-])cc1OC)[C@@]1(C)C(=CC(=O)C(C(C)=O)=C1[O-])O2 ZINC000084722879 562751053 /nfs/dbraw/zinc/75/10/53/562751053.db2.gz UUQIELYOJRQZIE-JGCGQSQUSA-N -2 3 541.600 5.344 1 30 KKEFHL CCCCCCCCCCCCSCC(=O)[C@]1(O)Cc2c(O)c3c(c([O-])c2[C@@H](O[C@@H]2C[C@H]([N-]C(=O)C(F)(F)F)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000095614832 562786904 /nfs/dbraw/zinc/78/69/04/562786904.db2.gz IAJYOYSKGCFTOX-JCQMROPMSA-N -2 3 823.924 6.383 1 30 KKEFHL CC(C)=CCc1cc2c(cc1[O-])O[C@](C(=O)c1ccc([O-])c(CC=C(C)C)c1)(c1cc(O)c(O)cc1/C=C1\Oc3c(ccc([O-])c3CC=C(C)C)C1=O)C2=O ZINC000095618378 562788020 /nfs/dbraw/zinc/78/80/20/562788020.db2.gz MEJLVLSNRYLDSG-ZUGUPQQUSA-N -3 3 742.821 8.710 1 30 endogenous,in-man KKEFHL CC(C)=CCC/C(C)=C/Cc1c2c(c3c(c1[O-])C(=O)C1=C[C@@H]4C[C@H]5C(C)(C)O[C@@](C/C=C(/C)C(=O)[O-])(C4=O)[C@@]15O3)C[C@H](C(C)(C)O)O2 ZINC000096903527 562797938 /nfs/dbraw/zinc/79/79/38/562797938.db2.gz PYFLPJICKBMZSN-ABLNVRIDSA-N -2 3 646.777 6.130 1 30 KKEFHL NC(=O)[C@H](Cc1ccc(C(F)(F)P(=O)([O-])[O-])cc1)[N-]C(=O)[C@H](Cc1cc(Br)cc(C2(C(F)(F)F)N=N2)c1)NC(=O)c1cc(Br)cc(C2(C(F)(F)F)N=N2)c1 ZINC000150535059 562843911 /nfs/dbraw/zinc/84/39/11/562843911.db2.gz YUNUIMOYSNLOPJ-VXKWHMMOSA-N -3 3 919.315 6.354 1 30 KKEFHL CC[C@@H](c1cccc([N-]S(=O)(=O)c2ccc(C#N)cc2)c1)C1C(=O)C[C@](CC)(c2cccc([N-]S(=O)(=O)c3ccc(C#N)cc3)c2)OC1=O ZINC000150538965 562844101 /nfs/dbraw/zinc/84/41/01/562844101.db2.gz UALVNGSMKABHQE-LBHUVFDKSA-N -2 3 696.807 6.590 1 30 KKEFHL Cc1cc2c(c([O-])c1-c1c(C)cc3c(c1[O-])C(=CNCCCCCCCC(=O)[O-])C(=O)C(=O)C3C(C)C)C(=CNCCCCCCCC(=O)[O-])C(=O)C(=O)C2C(C)C ZINC000150544707 562844351 /nfs/dbraw/zinc/84/43/51/562844351.db2.gz QMHQPBJBVKIATH-PUHRYQSPSA-N -4 3 800.990 9.109 1 30 KKEFHL C=C1CCC[C@H]2[C@](C)(Cc3cc(C(=O)OC)c(O)c(N=C4C=C([O-])C(O)C(=C[C@]5(C)[C@@H](C)CC[C@]6(C)C(C)=CCC[C@@H]56)C4=O)c3[O-])[C@@H](C)CC[C@]12C ZINC000150545843 562844420 /nfs/dbraw/zinc/84/44/20/562844420.db2.gz LQGPHGHZVNVKFV-JDUMOFNPSA-N -2 3 713.956 9.674 1 30 KKEFHL Cc1cc2c(c([O-])c1-c1c(C)cc3c(c1[O-])C(=CN[C@H](C(=O)[O-])c1ccccc1)C(=O)C(=O)C3C(C)C)C(=CN[C@H](C(=O)[O-])c1ccccc1)C(=O)C(=O)C2C(C)C ZINC000150547138 562844494 /nfs/dbraw/zinc/84/44/94/562844494.db2.gz YHZWUPFOSGSKER-RNYYWHERSA-N -4 3 784.862 7.910 1 30 KKEFHL CC(C)=CCC/C(C)=C/C[C@@]12C(=O)[C@@](C/C=C(\C)CCC=C(C)C)(C[C@@H](CC=C(C)C)C1(C)C)C(=O)C(C(=O)c1ccc([O-])c(O)c1)=C2[O-] ZINC000150550157 562844542 /nfs/dbraw/zinc/84/45/42/562844542.db2.gz WREZSWUOQLQNBT-CIOIVYTLSA-N -2 3 670.931 10.785 1 30 KKEFHL Cc1cc2c(c([O-])c1-c1c(C)cc3c(c1[O-])C(=CN[C@@H](CS)C(=O)[O-])C(=O)C(=O)C3C(C)C)C(=CN[C@@H](CS)C(=O)[O-])C(=O)C(=O)C2C(C)C ZINC000150581991 562845513 /nfs/dbraw/zinc/84/55/13/562845513.db2.gz XEOIZSNSKWBWQT-GYDWCZOJSA-N -4 3 724.854 5.024 1 30 KKEFHL O=C1c2c(cc([O-])cc2O)O/C1=C\c1ccc(-c2cccc(/C=C3\Oc4cc([O-])cc(O)c4C3=O)c2)cc1 ZINC000653699457 562907253 /nfs/dbraw/zinc/90/72/53/562907253.db2.gz RGNISQVSULDDOP-UMOSFCNPSA-N -2 3 506.466 5.408 1 30 KKEFHL CCCCCCCOc1cc(=O)c2c([O-])c([O-])c(-c3ccc4c(c3)O[C@H](c3ccc(O)c(OC)c3)[C@H](CO)O4)oc-2c1 ZINC000653706008 562907710 /nfs/dbraw/zinc/90/77/10/562907710.db2.gz KYFAILDZZVRCNT-JTSJOTPCSA-N -2 3 578.614 5.808 1 30 KKEFHL C=C(C)[C@H](CC=C(C)C)C[C@@]12C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C1=O)C([O-])=C(C(=O)c1ccc([O-])c(O)c1)C2=O ZINC000103549189 565195766 /nfs/dbraw/zinc/19/57/66/565195766.db2.gz QDKLRKZQSOQWJQ-AXUJFQPTSA-N -2 3 602.812 8.915 1 30 biogenic,in-vitro KKEFHL C=C(C)[C@@H]1CC[C@@]2(C(=O)[O-])CC[C@@]3(C)[C@@H](CC[C@H]4[C@@]5(C)[C@@H](CC[C@@]43C)C(C)(C)[C@@H](OC(=O)c3ccc([O-])c(O)c3)[C@@H]5C(=O)[O-])[C@H]12 ZINC000118937386 574412681 /nfs/dbraw/zinc/41/26/81/574412681.db2.gz FGJNOXMHWXEMHU-QACOKOLOSA-N -3 3 622.799 7.286 1 30 endogenous,in-man KKEFHL C=C(C)[C@H]1CC[C@@]2(C(=O)[O-])CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)C[C@@H](OC(=O)c6ccc([O-])c(O)c6)[C@@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]12 ZINC000118937389 574412698 /nfs/dbraw/zinc/41/26/98/574412698.db2.gz MKDOBXUKRMFQNI-VGRWQJMBSA-N -2 3 608.816 7.336 1 30 endogenous,in-man KKEFHL O=C(CCn1c2ccc(O)cc2c2c1cc(-c1ccccc1Cl)c1c2C(=O)[N-]C1=O)[N-]S(=O)(=O)c1ccccc1 ZINC000042852300 581098116 /nfs/dbraw/zinc/09/81/16/581098116.db2.gz BLBNYYIZOZIMBG-UHFFFAOYSA-N -2 3 574.014 5.440 1 30 KKEFHL CCCCCC(=O)Oc1c(-c2c(C)cc3c(c(C#N)c([O-])c(O)c3C(C)C)c2OC(=O)CCCCC)c(C)cc2c1c(C#N)c([O-])c(O)c2C(C)C ZINC000026982613 561831517 /nfs/dbraw/zinc/83/15/17/561831517.db2.gz LUHAFWILRFNNHR-UHFFFAOYSA-N -2 3 708.852 10.061 1 30 KKEFHL CC(=O)Oc1c(-c2c(C)cc3c(c(C#N)c([O-])c(O)c3C(C)C)c2OC(C)=O)c(C)cc2c1c(C#N)c([O-])c(O)c2C(C)C ZINC000029475093 562026257 /nfs/dbraw/zinc/02/62/57/562026257.db2.gz PJGMFCLYZJAAEP-UHFFFAOYSA-N -2 3 596.636 6.940 1 30 KKEFHL Cc1cc(SC2=C([O-])O[C@@](CCc3ccc(O)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1[N-]S(=O)(=O)c1cccc(C#N)c1 ZINC000038155900 562068089 /nfs/dbraw/zinc/06/80/89/562068089.db2.gz YESIADDYQSLPFT-UUWRZZSWSA-N -2 3 634.820 7.507 1 30 KKEFHL Cc1cc(SC2=C([O-])C[C@](CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1[N-]S(=O)(=O)c1cccc(C#N)c1 ZINC000038155900 562068091 /nfs/dbraw/zinc/06/80/91/562068091.db2.gz YESIADDYQSLPFT-UUWRZZSWSA-N -2 3 634.820 7.507 1 30 KKEFHL CC(C)=CCCC1=C([O-])C(CCC=C(C)C)(CCC=C(C)C)c2cc3c(O)c(C)cc(O)c3c([O-])c2C1=O ZINC000100003100 560053909 /nfs/dbraw/zinc/05/39/09/560053909.db2.gz CLWHMYWXPMFWGA-UHFFFAOYSA-N -2 3 518.694 8.750 1 30 biogenic,in-vitro KKEFHL CCCCCCCCCCCCCCCC(=O)N[C@H](Cc1ccc(OCC2CCCCC2)cc1)[C@H](O)CP(=O)([O-])[O-] ZINC000043562145 562649787 /nfs/dbraw/zinc/64/97/87/562649787.db2.gz BLVJISWLSIPUIP-ROJLCIKYSA-N -2 3 595.802 7.693 1 30 KKEFHL CCCCCCCCCCCCCCCC(=O)N[C@H](Cc1ccc(OCc2ncc(C)c(OC)c2C)cc1)C(=O)CP(=O)([O-])[O-] ZINC000044087045 562652300 /nfs/dbraw/zinc/65/23/00/562652300.db2.gz WWODWYCBHNFJJI-WJOKGBTCSA-N -2 3 646.806 7.541 1 30 KKEFHL CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCC2CCCCC2)cc1)[C@H](O)CP(=O)([O-])[O-] ZINC000044093700 562652321 /nfs/dbraw/zinc/65/23/21/562652321.db2.gz BLVJISWLSIPUIP-AJQTZOPKSA-N -2 3 595.802 7.693 1 30 KKEFHL Cc1cc(SC2=C([O-])O[C@](C)(CCc3ccc(O)cc3)CC2=O)c(C(C)(C)C)cc1[N-]S(=O)(=O)c1ccc(-c2cccs2)cc1 ZINC000049926753 562694709 /nfs/dbraw/zinc/69/47/09/562694709.db2.gz SINZKBHYTMTLPJ-PGUFJCEWSA-N -2 3 663.883 8.728 1 30 KKEFHL Cc1cc(SC2=C([O-])C[C@@](C)(CCc3ccc(O)cc3)OC2=O)c(C(C)(C)C)cc1[N-]S(=O)(=O)c1ccc(-c2cccs2)cc1 ZINC000049926753 562694710 /nfs/dbraw/zinc/69/47/10/562694710.db2.gz SINZKBHYTMTLPJ-PGUFJCEWSA-N -2 3 663.883 8.728 1 30 KKEFHL CCCCCCCC/C=C/CCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ncc(C)c(OC)c2C)cc1)[C@H](O)CP(=O)([O-])[O-] ZINC000049942765 562695622 /nfs/dbraw/zinc/69/56/22/562695622.db2.gz HEOFSGIZWKGGRG-IUHHMITESA-N -2 3 674.860 7.889 1 30 KKEFHL CCCCCCCC/C=C/CCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ncc(C)c(OC)c2C)cc1)[C@@H](O)CP(=O)([O-])[O-] ZINC000049942766 562695627 /nfs/dbraw/zinc/69/56/27/562695627.db2.gz HEOFSGIZWKGGRG-CLNYMUFASA-N -2 3 674.860 7.889 1 30 KKEFHL C=C(C)[C@H](O)Cc1c2oc3c(c2c(O)c(C(=O)[C@@H](C)CC)c1[O-])c([O-])c(CC=C(C)C)c(O)c3C(=O)[C@H](C)CC ZINC000058538010 562698751 /nfs/dbraw/zinc/69/87/51/562698751.db2.gz WXPMFVVMYYHSEH-SQGPQFPESA-N -2 3 552.664 6.854 1 30 KKEFHL CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ncc(C)cc2C)cc1)[C@@H](O)CP(=O)([O-])[O-] ZINC000066251761 562714528 /nfs/dbraw/zinc/71/45/28/562714528.db2.gz TYVRXDLFRRTDOW-WEZIJMHWSA-N -2 3 618.796 7.325 1 30 KKEFHL CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2cc(C)c(OC)c(C)c2)cc1)[C@H](O)CP(=O)([O-])[O-] ZINC000066258489 562715016 /nfs/dbraw/zinc/71/50/16/562715016.db2.gz HCRXIHNNLXWGPF-SZAHLOSFSA-N -2 3 647.834 7.938 1 30 KKEFHL COc1ccc(C=CC(=O)COc2c(=O)c3c([O-])cc([O-])cc3oc2-c2ccc(O)cc2)cc1Br ZINC000072118825 562723626 /nfs/dbraw/zinc/72/36/26/562723626.db2.gz BQGHYRKPOIYPMQ-QHHAFSJGSA-N -2 3 539.334 5.009 1 30 KKEFHL COc1ccc(C=CC(=O)COc2c(=O)c3c([O-])cc([O-])cc3oc2-c2ccc([O-])cc2)cc1Br ZINC000072118825 562723627 /nfs/dbraw/zinc/72/36/27/562723627.db2.gz BQGHYRKPOIYPMQ-QHHAFSJGSA-N -3 3 539.334 5.009 1 30 KKEFHL O=C(C1=C(c2cc(Br)c([O-])c(Br)c2)/C(=C/c2ccc([O-])cc2)OC1=O)c1cc(Br)c([O-])c(Br)c1 ZINC000085645791 562753343 /nfs/dbraw/zinc/75/33/43/562753343.db2.gz GKVFSHUQIVDFCJ-DVZOWYKESA-N -3 3 715.970 7.088 1 30 KKEFHL CCCCCCCCC(=O)c1c([O-])cc(CCCCCC(=O)Nc2c(=O)[n-]c3cssc2-3)oc1=O ZINC000095582781 562772707 /nfs/dbraw/zinc/77/27/07/562772707.db2.gz ZCYWCESWSLISBU-UHFFFAOYSA-N -2 3 520.673 5.936 1 30 KKEFHL O=C(Cc1cc(I)c(Oc2ccc([O-])c(I)c2)c(I)c1)[N-]S(=O)(=O)c1ccccc1 ZINC000095602915 562780321 /nfs/dbraw/zinc/78/03/21/562780321.db2.gz XPUOSHHBAATYIK-UHFFFAOYSA-N -2 3 761.113 5.886 1 30 KKEFHL O=C([O-])c1cc(NC(=S)NCCCn2cc(CNc3ccc(C(=O)NCCCCCCC(=O)N[O-])cc3)nn2)ccc1-c1c2ccccc2oc2cc(=O)ccc1-2 ZINC000095607757 562783083 /nfs/dbraw/zinc/78/30/83/562783083.db2.gz SIKVCWVCYQGEQT-UHFFFAOYSA-N -2 3 790.903 6.029 1 30 KKEFHL O=C(c1ccccc1Nc1cccc(C(F)(F)F)c1)N(O)CC[C@H](c1ccc(Cl)c(Cl)c1)P(=O)([O-])[O-] ZINC000096273637 562794607 /nfs/dbraw/zinc/79/46/07/562794607.db2.gz UCTDTGFTTGTERG-OAQYLSRUSA-N -2 3 563.296 6.896 1 30 KKEFHL CCc1c(=O)[n-]c(SCc2ccc(Cc3cccc(C(=O)C=C(O)C(=O)[O-])c3)cc2)nc1Cc1ccccc1 ZINC000102057541 562812639 /nfs/dbraw/zinc/81/26/39/562812639.db2.gz IYPLUAIJXJNYCR-VEILYXNESA-N -2 3 540.641 5.515 1 30 KKEFHL CC(C)=CC[C@H](O)/C(C)=C/C[C@@]12C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C1=O)C([O-])=C(C(=O)c1ccc([O-])c(O)c1)C2=O ZINC000102779958 562813291 /nfs/dbraw/zinc/81/32/91/562813291.db2.gz ONKOOMBIYOLKEL-MCDUMTBSSA-N -2 3 618.811 8.030 1 30 KKEFHL COc1cc(O)c([C@@H]2C[C@@H](c3ccccc3)Oc3c(C=O)c(O)cc([O-])c32)c([O-])c1C(=O)/C=C/c1ccccc1 ZINC000103298370 562824768 /nfs/dbraw/zinc/82/47/68/562824768.db2.gz OACOFTWOXMNEJW-JIFSDZCSSA-N -2 3 538.552 5.882 1 30 KKEFHL CC(C)[C@@H](C1=C([O-])c2ccccc2C1=O)c1c([O-])c(C(=O)c2ccccc2)c([O-])c([C@H](C2=C([O-])c3ccccc3C2=O)C(C)C)c1O ZINC000144983156 562836780 /nfs/dbraw/zinc/83/67/80/562836780.db2.gz AJEUANSDIAGOGR-UIOOFZCWSA-N -4 3 630.693 7.845 1 30 KKEFHL Cc1cc2c(c([O-])c1-c1c(C)cc3c(c1[O-])C(=CNc1ccc(Br)cc1)C(=O)C(=O)C3C(C)C)C(=CNc1ccc(Br)cc1)C(=O)C(=O)C2C(C)C ZINC000150538190 562844058 /nfs/dbraw/zinc/84/40/58/562844058.db2.gz JPIJKTOGMCXTMQ-LZUTUTKMSA-N -2 3 826.582 10.828 1 30 KKEFHL C=C(C)[C@H](O)Cc1c2oc3c(c2c(O)c(C(=O)[C@H](C)CC)c1[O-])c([O-])c(CC=C(C)C)c(O)c3C(=O)[C@@H](C)CC ZINC000169370473 562864772 /nfs/dbraw/zinc/86/47/72/562864772.db2.gz WXPMFVVMYYHSEH-FUHIMQAGSA-N -2 3 552.664 6.854 1 30 KKEFHL CCCCCCCCCCCCCCCC(=O)Nc1ccn([C@@H]2CC[C@H](CO[P@](=O)([O-])OC[C@@H]3O[C@@H](n4cc(F)c(=O)[n-]c4=O)C[C@@H]3OC(C)=O)O2)c(=O)n1 ZINC000195503841 562872026 /nfs/dbraw/zinc/87/20/26/562872026.db2.gz BGFMCUBCGRHTQG-IMNUZUIPSA-N -2 3 799.831 5.383 1 30 KKEFHL O=C([O-])C(Cc1ccc(Br)cc1[N+](=O)[O-])=N[N-]c1nc(-c2ccc(Cl)c(Cl)c2)cs1 ZINC000299833889 562886317 /nfs/dbraw/zinc/88/63/17/562886317.db2.gz AOLBFWDOPPMSLX-UCQKPKSFSA-N -2 3 530.187 5.883 1 30 KKEFHL C[C@H]1CC[C@H](C(=O)N(c2cc(C#CC(C)(C)C(F)(F)F)sc2C(=O)[O-])[C@H]2CC[C@H](Oc3ccc(=O)[n-]n3)CC2)CC1 ZINC000299847009 562889808 /nfs/dbraw/zinc/88/98/08/562889808.db2.gz CODUVRJKXNMHFM-UBBSCCEASA-N -2 3 593.668 6.019 1 30 KKEFHL O=C(C1=C(c2ccc([O-])c(Br)c2)/C(=C/c2ccc([O-])c(Br)c2)OC1=O)c1ccc([O-])cc1 ZINC000473129588 562900035 /nfs/dbraw/zinc/90/00/35/562900035.db2.gz HTBCRYHJNSPMMA-JMIUGGIZSA-N -3 3 558.178 5.563 1 30 KKEFHL CCCCCCCOc1cc(=O)c2c([O-])c([O-])c(-c3ccc4c(c3)O[C@H](c3ccc(O)c(OC)c3)[C@@H](CO)O4)oc-2c1 ZINC000653706006 562907747 /nfs/dbraw/zinc/90/77/47/562907747.db2.gz KYFAILDZZVRCNT-DLFZDVPBSA-N -2 3 578.614 5.808 1 30 KKEFHL C=C(C)[C@@H]1CC[C@]2(C(=O)NCCN(C)CC(=O)[O-])CC[C@]3(C)[C@H](CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)C(c5ccc(C(=O)[O-])cc5)=CC[C@@]34C)[C@@H]12 ZINC000653744914 562910307 /nfs/dbraw/zinc/91/03/07/562910307.db2.gz AETVCIXQRTWGFN-AWFFXWOISA-N -2 3 672.951 8.168 1 30 KKEFHL C=C(C)CC[C@@H](C[C@]12C[C@@H](CC=C(C)C)C(C)(C)[C@](CC=C(C)C)(C1=O)C([O-])=C(C(=O)c1ccc([O-])c(O)c1)C2=O)C(=C)C ZINC000100878789 574412578 /nfs/dbraw/zinc/41/25/78/574412578.db2.gz ZLMZRAYSIVLUPA-SMDXAGPFSA-N -2 3 602.812 8.915 1 30 endogenous,in-man KKEFHL C=C(C)[C@@H]1CC[C@@]2(C(=O)[O-])CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)C[C@@H](OC(=O)c6ccc([O-])c(O)c6)[C@@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]12 ZINC000118937388 574412696 /nfs/dbraw/zinc/41/26/96/574412696.db2.gz MKDOBXUKRMFQNI-QQHQHUGNSA-N -2 3 608.816 7.336 1 30 endogenous,in-man KKEFHL CCCCCCCCCCCCCCCCCCO[C@@]1(O)c2cc([O-])cc(O)c2C(=O)c2c([O-])cc(CO)cc21 ZINC000086047355 291925670 /nfs/dbraw/zinc/92/56/70/291925670.db2.gz ABZUEKDPGNIZLP-MGBGTMOVSA-N -2 3 556.740 7.312 1 30 biogenic,in-vitro KKEFHL Cc1cc(SC2=C([O-])O[C@@](C)(CCc3ccc(O)cc3)CC2=O)c(C(C)(C)C)cc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000027983614 561891944 /nfs/dbraw/zinc/89/19/44/561891944.db2.gz LHODDMCEAJNCOY-HKBQPEDESA-N -2 3 599.746 7.138 1 30 KKEFHL Cc1cc(SC2=C([O-])C[C@](C)(CCc3ccc(O)cc3)OC2=O)c(C(C)(C)C)cc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000027983614 561891946 /nfs/dbraw/zinc/89/19/46/561891946.db2.gz LHODDMCEAJNCOY-HKBQPEDESA-N -2 3 599.746 7.138 1 30 KKEFHL O=C(/C=C/c1c(Br)cc([O-])cc1Br)/C=C/c1c(Br)cc([O-])cc1Br ZINC000029055130 561994852 /nfs/dbraw/zinc/99/48/52/561994852.db2.gz WWVRHVPRSRWLBG-ZPUQHVIOSA-N -2 3 581.880 6.444 1 30 KKEFHL CCCCC(=O)Oc1c(-c2c(C)cc3c(c(C#N)c([O-])c(O)c3C(C)C)c2OC(=O)CCCC)c(C)cc2c1c(C#N)c([O-])c(O)c2C(C)C ZINC000029483005 562027719 /nfs/dbraw/zinc/02/77/19/562027719.db2.gz CDSHWWDKIJAWNR-UHFFFAOYSA-N -2 3 680.798 9.281 1 30 KKEFHL Cc1cc(SC2=C([O-])O[C@](CCc3ccc(O)cc3)(C3CC3)CC2=O)c(C(C)(C)C)cc1[N-]S(=O)(=O)c1ccccc1 ZINC000038155913 562068105 /nfs/dbraw/zinc/06/81/05/562068105.db2.gz LIRWTXDSEFSWNB-XIFFEERXSA-N -2 3 607.794 7.389 1 30 KKEFHL Cc1cc(SC2=C([O-])C[C@@](CCc3ccc(O)cc3)(C3CC3)OC2=O)c(C(C)(C)C)cc1[N-]S(=O)(=O)c1ccccc1 ZINC000038155913 562068107 /nfs/dbraw/zinc/06/81/07/562068107.db2.gz LIRWTXDSEFSWNB-XIFFEERXSA-N -2 3 607.794 7.389 1 30 KKEFHL CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCCC(C)C)cc1)C(=O)CP(=O)([O-])[O-] ZINC000043569505 562649777 /nfs/dbraw/zinc/64/97/77/562649777.db2.gz CAPIWTOPWXNGNR-LJAQVGFWSA-N -2 3 567.748 7.367 1 30 KKEFHL CCCCCCCCCCCCCCCC(=O)N[C@H](Cc1ccc(OCCCCC)cc1)[C@H](O)CP(=O)([O-])[O-] ZINC000043569412 562649814 /nfs/dbraw/zinc/64/98/14/562649814.db2.gz RNBGRVYUFKXXCC-LOYHVIPDSA-N -2 3 569.764 7.303 1 30 KKEFHL CCCCCCCCCCCCCCCc1cc([O-])cc(O)c1C(=O)Oc1cc(C)c(C(=O)[O-])c(O)c1 ZINC000049771265 562678115 /nfs/dbraw/zinc/67/81/15/562678115.db2.gz QSTORXOHOONJBS-UHFFFAOYSA-N -2 3 514.659 7.663 1 30 KKEFHL C=C1C(=O)C[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@@H]1C(C)=CC[C@H]2C(=O)C(OC)=CC(=O)[C@@]12c1cc(=O)c2c([O-])cc([O-])cc2o1 ZINC000049777776 562680536 /nfs/dbraw/zinc/68/05/36/562680536.db2.gz LKPWVASVMKRNQW-VUXXZOQTSA-N -2 3 600.708 6.074 1 30 KKEFHL C=C(C)[C@H]1Cc2c(=O)c3c([O-])c(CC=C(C)C)c([O-])cc3oc2C2C(=O)C(=CC=C(C)C)C(=O)C(=O)C21 ZINC000049784429 562683577 /nfs/dbraw/zinc/68/35/77/562683577.db2.gz RREWBAHJGHVXMY-GOSISDBHSA-N -2 3 502.563 5.535 1 30 KKEFHL CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2cc(OCC(F)(F)F)ccn2)cc1)C(=O)CP(=O)([O-])[O-] ZINC000049786019 562684258 /nfs/dbraw/zinc/68/42/58/562684258.db2.gz BYQMWONZCVQTFR-HKBQPEDESA-N -2 3 686.749 7.857 1 30 KKEFHL CC(=O)Nc1ccc(S(=O)(=O)[N-]c2cc(C(C)(C)C)c(SC3=C([O-])O[C@@](C)(CCc4ccc(O)cc4)CC3=O)cc2C)cc1 ZINC000049836952 562687954 /nfs/dbraw/zinc/68/79/54/562687954.db2.gz ZVAYUHKZJZHKSM-XIFFEERXSA-N -2 3 638.808 6.957 1 30 KKEFHL CC(=O)Nc1ccc(S(=O)(=O)[N-]c2cc(C(C)(C)C)c(SC3=C([O-])C[C@](C)(CCc4ccc(O)cc4)OC3=O)cc2C)cc1 ZINC000049836952 562687955 /nfs/dbraw/zinc/68/79/55/562687955.db2.gz ZVAYUHKZJZHKSM-XIFFEERXSA-N -2 3 638.808 6.957 1 30 KKEFHL CCCCCCCCCCCCCCCC(=O)N[C@H](Cc1ccc(OCc2cc(OCC(F)(F)F)ccn2)cc1)[C@@H](O)CP(=O)([O-])[O-] ZINC000049942729 562695601 /nfs/dbraw/zinc/69/56/01/562695601.db2.gz FUTZVAJLUKDWAV-ZWXJPIIXSA-N -2 3 688.765 7.649 1 30 KKEFHL CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1cn(Cc2ncc(C)c(OC)c2C)c2ccccc12)[C@H](O)CP(=O)([O-])[O-] ZINC000049952180 562695724 /nfs/dbraw/zinc/69/57/24/562695724.db2.gz FKYOZMBAGVEVPL-HJIQQCSTSA-N -2 3 671.860 7.757 1 30 KKEFHL CC(C)=CCc1c2c(c([O-])c3c1OC(C)(C)[C@@H]1CCC(C)=C[C@H]31)C(=O)C1=C[C@@H]3C[C@H]4C(C)(C)O[C@@](C/C=C(/C)C(=O)[O-])(C3=O)[C@@]14O2 ZINC000059085733 562701720 /nfs/dbraw/zinc/70/17/20/562701720.db2.gz FJRORJDZZLUAPP-TVTMKRMOSA-N -2 3 628.762 6.940 1 30 KKEFHL CC1=C(C2=C(C)C(=O)c3c(cc([O-])c(O)c3CCc3ccccc3)C2=O)C(=O)c2cc([O-])c(O)c(CCc3ccccc3)c2C1=O ZINC000064235621 562704599 /nfs/dbraw/zinc/70/45/99/562704599.db2.gz IVBKZDLBSIWCDU-UHFFFAOYSA-N -2 3 614.650 6.171 1 30 KKEFHL Cc1cccc2oc(=O)c(C3=C(c4c([O-])c5c(C)cccc5oc4=O)C(=O)c4c(c([O-])cc(C)c4C4=C(C)C(=O)c5cccc([O-])c5C4=O)C3=O)c([O-])c12 ZINC000072148952 562730020 /nfs/dbraw/zinc/73/00/20/562730020.db2.gz UDHCJQLFFYNMNT-UHFFFAOYSA-N -4 3 722.658 6.490 1 30 KKEFHL COc1cc([O-])c2c(=O)c(OC)c3c4c2c1c1c(OC)cc(=O)c2c([O-])c(OC)c(c4c21)C(C(C)=NCCCCCS(=O)(=O)[O-])=C(C)C3 ZINC000084671272 562748508 /nfs/dbraw/zinc/74/85/08/562748508.db2.gz FCHNQBFVVPNBBL-ODQASSKESA-N -3 3 677.728 5.190 1 30 KKEFHL COc1cc(=O)c2c([O-])c(OC)c3c4c2c1c1c(OC)cc(=O)c2c([O-])c(OC)c(c4c21)C(C(C)=NCCCCCS(=O)(=O)[O-])=C(C)C3 ZINC000084671272 562748509 /nfs/dbraw/zinc/74/85/09/562748509.db2.gz FCHNQBFVVPNBBL-ODQASSKESA-N -3 3 677.728 5.190 1 30 KKEFHL CCCCCCCCCCCCSC[C@H](CO[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)[C@H](O)[C@@H]1O)OCCCCCCCCCC ZINC000084758360 562752601 /nfs/dbraw/zinc/75/26/01/562752601.db2.gz LBBDGLOPGRGFDO-CIFYFUNKSA-N -2 3 740.913 6.609 1 30 investigational KKEFHL CCCCC(=O)OCC(=O)C1=Cc2c([O-])c3c(c(O)c2[C@@H](O[C@@H]2C[C@H]([N-]C(=O)C(F)(F)C(F)(F)C(F)(F)F)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000095609852 562784035 /nfs/dbraw/zinc/78/40/35/562784035.db2.gz ZCRUYRUPUFJGNS-AZEKOWBBSA-N -2 3 805.649 5.683 1 30 KKEFHL CCCCC(=O)OCC(=O)C1=Cc2c(O)c3c(c([O-])c2[C@@H](O[C@@H]2C[C@H]([N-]C(=O)C(F)(F)C(F)(F)C(F)(F)F)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000095609852 562784036 /nfs/dbraw/zinc/78/40/36/562784036.db2.gz ZCRUYRUPUFJGNS-AZEKOWBBSA-N -2 3 805.649 5.683 1 30 KKEFHL CN=C(Nc1ccc2ccc(S(=O)(=O)[N-]c3ccc(Cl)c(C(=O)[O-])c3)cc2c1)Nc1ccc2ccc(S(=O)(=O)[N-]c3ccc(Cl)c(C(=O)[O-])c3)cc2c1 ZINC000095615017 562787014 /nfs/dbraw/zinc/78/70/14/562787014.db2.gz CIUCBGKVITYNMZ-UHFFFAOYSA-N -4 3 792.679 7.808 1 30 KKEFHL [NH3+]Cc1ccc(CN(CCCCN([O-])C(=O)/C=C/C(=O)[O-])C(=S)Nc2ccc(-c3c4ccc([O-])cc4oc4cc(=O)ccc3-4)c(C(=O)[O-])c2)cc1 ZINC000096271920 562793951 /nfs/dbraw/zinc/79/39/51/562793951.db2.gz VVJLYOMZYOJGFM-BUHFOSPRSA-N -3 3 710.765 5.265 1 30 KKEFHL C=C(C)[C@@H](O)C[C@H](C[C@]12C[C@@H](CC=C(C)C)C(C)(C)[C@](CC=C(C)C)(C1=O)C([O-])=C(C(=O)c1ccc([O-])c(O)c1)C2=O)C(=C)C ZINC000102080920 562812694 /nfs/dbraw/zinc/81/26/94/562812694.db2.gz DIAUICLIYKIHDM-RBHLOURXSA-N -2 3 618.811 7.885 1 30 KKEFHL O=C(/C=C/c1ccccc1)c1c([O-])cc2c(c1[O-])[C@@H]1C[C@@H](CCCC(=O)O2)O[C@@](O)(CCc2ccccc2)C1 ZINC000103241700 562819593 /nfs/dbraw/zinc/81/95/93/562819593.db2.gz XUPSIOJNQXRYAI-MYXKZYMXSA-N -2 3 528.601 5.667 1 30 KKEFHL O=C(NCCc1ccc([O-])c(Br)c1)/C(Cc1ccc(Oc2cc(C/C(=N/[O-])C(=O)NCCc3ccc([O-])c(Br)c3)cc(Br)c2[O-])c(Br)c1)=N\[O-] ZINC000150345721 562843193 /nfs/dbraw/zinc/84/31/93/562843193.db2.gz RURSOOIGTCPMID-FUBLEMTLSA-N -5 3 942.250 7.109 1 30 KKEFHL CC[C@H](c1cccc([N-]S(=O)(=O)c2ccc(C#N)cc2)c1)C1C(=O)C[C@](CC)(c2cccc([N-]S(=O)(=O)c3ccc(C#N)cc3)c2)OC1=O ZINC000150538968 562844104 /nfs/dbraw/zinc/84/41/04/562844104.db2.gz UALVNGSMKABHQE-BNHMMOKISA-N -2 3 696.807 6.590 1 30 KKEFHL Cc1cc2c(c([O-])c1-c1c(C)cc3c(c1[O-])C(=CN[C@@H](CC(C)C)C(=O)[O-])C(=O)C(=O)C3C(C)C)C(=CN[C@@H](CC(C)C)C(=O)[O-])C(=O)C(=O)C2C(C)C ZINC000150599548 562847019 /nfs/dbraw/zinc/84/70/19/562847019.db2.gz FVXAUHOXSUNASL-UTYXLWGOSA-N -4 3 744.882 7.257 1 30 KKEFHL CCCCCC(=O)c1c(O)c([C@H](C2=C([O-])C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)c([O-])c2c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@H]2C(C)C ZINC000473131319 562900166 /nfs/dbraw/zinc/90/01/66/562900166.db2.gz ONHJVOVFAJTQMC-YADHBBJMSA-N -2 3 678.863 8.207 1 30 KKEFHL CC(C)C[C@@H](c1c([O-])c([C@H](CC(C)C)C2=C([O-])C(C)(C)C(=O)C(C)(C)C2=O)c(O)c(C(=O)C(C)C)c1O)C1=C([O-])C(C)(C)C(=O)C(C)(C)C1=O ZINC000473133376 562900359 /nfs/dbraw/zinc/90/03/59/562900359.db2.gz YZQHQZHJUAJWLA-SFTDATJTSA-N -3 3 696.878 7.934 1 30 KKEFHL CCC[C@]12C[C@H](CCC=C(C)C)[C@@](C)(CC/C=C(\C)CC)[C@](CCC=C(C)C)(C1=O)C([O-])=C(C(=O)c1ccc([O-])c(O)c1)C2=O ZINC000100003112 565190967 /nfs/dbraw/zinc/19/09/67/565190967.db2.gz BULCVIJRINFIFG-IHRIDVHVSA-N -2 3 618.855 9.673 1 30 biogenic,in-vitro KKEFHL COc1ccc(C2=CC(=O)[C@H]3C(=O)C=C([O-])C(c4cc(-c5cc(=O)c6c([O-])cc([O-])cc6o5)ccc4OC)[C@@H]3O2)cc1 ZINC000028462545 561925489 /nfs/dbraw/zinc/92/54/89/561925489.db2.gz FRHGBLVZVQKHOI-ZWXJPIIXSA-N -3 3 568.534 5.238 1 30 KKEFHL O=C([O-])[C@@H](Cc1c[nH]c2ccccc12)[N-]S(=O)(=O)c1ccc(C#Cc2ccc(Oc3ccccc3)cc2)s1 ZINC000029462843 562023362 /nfs/dbraw/zinc/02/33/62/562023362.db2.gz OELFZOQYHXDMPS-HHHXNRCGSA-N -2 3 542.638 5.396 1 30 KKEFHL CC(C)=CC[C@H]1C[C@@]2(CC=C(C)C)C(=O)C(C(=O)c3ccc([O-])c(O)c3)=C([O-])[C@](CC=C(C)C)(C2=O)[C@]1(C)CC=C(C)C ZINC000100003454 560053903 /nfs/dbraw/zinc/05/39/03/560053903.db2.gz SJCWJDOHLIPCTA-XOLMOZOESA-N -2 3 588.785 8.669 1 30 biogenic,in-vitro KKEFHL CC(C)=CCOc1cc([O-])c(CC2=C([O-])C(C(=O)C(C)C)=C(O)C(C)(C)C2=O)c([O-])c1C(=O)c1ccccc1 ZINC000000899651 560179415 /nfs/dbraw/zinc/17/94/15/560179415.db2.gz FWISFRPDKDPZRN-UHFFFAOYSA-N -3 3 534.605 5.675 1 30 biogenic,in-vitro KKEFHL CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCCCCC)cc1)C(=O)CP(=O)([O-])[O-] ZINC000043569548 562649848 /nfs/dbraw/zinc/64/98/48/562649848.db2.gz AHUQQZXICPDYNV-LJAQVGFWSA-N -2 3 567.748 7.511 1 30 KKEFHL CCCCCCCCCCCCCCCC(=O)N[C@H](Cc1ccc(OCCCCC)cc1)C(=O)CP(=O)([O-])[O-] ZINC000043569546 562649851 /nfs/dbraw/zinc/64/98/51/562649851.db2.gz AHUQQZXICPDYNV-GDLZYMKVSA-N -2 3 567.748 7.511 1 30 KKEFHL CCCCCCCCCCCCCCCC(=O)N[C@H](Cc1ccc(OC)cc1)[C@@H](O)CP(=O)([O-])[O-] ZINC000044265516 562652815 /nfs/dbraw/zinc/65/28/15/562652815.db2.gz NTUITPWAHFMEDD-FTJBHMTQSA-N -2 3 513.656 5.742 1 30 KKEFHL CC(C)=CCC/C(C)=C/C[C@H]1C[C@@]2(CC=C(C)C)C(=O)C(C(=O)c3ccc([O-])c(O)c3)=C([O-])[C@](CC=C(C)C)(C2=O)C1(C)C ZINC000044307827 562654109 /nfs/dbraw/zinc/65/41/09/562654109.db2.gz KRJWRFOMKSOZGO-VDRLLVQDSA-N -2 3 602.812 9.059 1 30 KKEFHL O=[N+]([O-])c1ccc([N-]c2nc(N=NCc3cc(Cl)cc(Cl)c3[O-])nc(Nc3ccccc3)n2)cc1 ZINC000045302691 562660642 /nfs/dbraw/zinc/66/06/42/562660642.db2.gz XXARSXYTCIJXTA-BRJLIKDPSA-N -2 3 511.329 5.725 1 30 KKEFHL CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](CCP(=O)([O-])[O-])Cc1ccc(OCc2ncc(C)c(OC)c2C)cc1 ZINC000049771997 562678517 /nfs/dbraw/zinc/67/85/17/562678517.db2.gz WDOSFOOESMCPNR-XJFUVJCPSA-N -2 3 658.861 8.919 1 30 KKEFHL C=C1[C@H](C[C@@H]2C(C)=CC[C@H]3[C@@H](O)C(OC)=CC(=O)[C@@]23c2cc(=O)c3c([O-])cc([O-])cc3o2)[C@@]2(C)CCCC(C)(C)[C@@H]2C[C@@H]1O ZINC000049780436 562681738 /nfs/dbraw/zinc/68/17/38/562681738.db2.gz LVNKBVBEDBVHKZ-ISCJKCTNSA-N -2 3 604.740 5.658 1 30 KKEFHL CCCCCCCCCCCCCCCC(=O)N[C@H](Cc1ccc(OCc2cc(OCC(F)(F)F)ccn2)cc1)[C@H](O)CP(=O)([O-])[O-] ZINC000049942728 562695592 /nfs/dbraw/zinc/69/55/92/562695592.db2.gz FUTZVAJLUKDWAV-ROJLCIKYSA-N -2 3 688.765 7.649 1 30 KKEFHL CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2cc(OC)ccn2)cc1)[C@H](O)CP(=O)([O-])[O-] ZINC000066251760 562714512 /nfs/dbraw/zinc/71/45/12/562714512.db2.gz JHHFRNSKHSKNFZ-AJQTZOPKSA-N -2 3 620.768 6.716 1 30 KKEFHL CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ncc(C)cc2C)cc1)[C@H](O)CP(=O)([O-])[O-] ZINC000066251962 562714630 /nfs/dbraw/zinc/71/46/30/562714630.db2.gz TYVRXDLFRRTDOW-CQTOTRCISA-N -2 3 618.796 7.325 1 30 KKEFHL CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ccc(C)cc2C)cc1)[C@H](O)CP(=O)([O-])[O-] ZINC000066252793 562714897 /nfs/dbraw/zinc/71/48/97/562714897.db2.gz HZKOPHPEOMSYFW-SZAHLOSFSA-N -2 3 617.808 7.930 1 30 KKEFHL O=C1/C(=C/c2ccc([O-])c(Br)c2)CN(CCCc2ccccc2)C/C1=C\c1ccc([O-])c(Br)c1 ZINC000072109913 562721687 /nfs/dbraw/zinc/72/16/87/562721687.db2.gz VOULIDYNIANYFR-MSKUYSOUSA-N -2 3 583.320 6.607 1 30 KKEFHL CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ccc(Cl)cc2Cl)cc1)[C@@H](O)CP(=O)([O-])[O-] ZINC000072114036 562722628 /nfs/dbraw/zinc/72/26/28/562722628.db2.gz OXEUQQOZZGRELK-ACHIHNKUSA-N -2 3 658.644 8.620 1 30 KKEFHL CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ncc(C)c(OC(C)C)c2C)cc1)[C@H](O)CP(=O)([O-])[O-] ZINC000072115250 562722873 /nfs/dbraw/zinc/72/28/73/562722873.db2.gz MZTFIWJUKLAGOP-QWOOXDRHSA-N -2 3 676.876 8.112 1 30 KKEFHL CCCCCCCCCCCCCCCCOCCCO[P@](=O)([O-])CO[C@H](CO)Cn1cnc2c1nc[n-]c2=O ZINC000084668570 562747668 /nfs/dbraw/zinc/74/76/68/562747668.db2.gz LSNJYJGKVZJZOA-VWLOTQADSA-N -2 3 586.711 5.545 1 30 KKEFHL N#Cc1c(=O)[n-]c(SCC(=O)[N-]n2c(COc3ccc(Cl)cc3Cl)nc3ccccc3c2=O)nc1-c1ccc(Cl)cc1 ZINC000084671454 562748594 /nfs/dbraw/zinc/74/85/94/562748594.db2.gz UAROVTJRYSCVJA-UHFFFAOYSA-N -2 3 639.908 5.832 1 30 KKEFHL CC(C)=CCc1cc2c(cc1[O-])O[C@@](C(=O)c1ccc([O-])c(CC=C(C)C)c1)(c1cc(O)c(O)cc1/C=C1\Oc3c(ccc([O-])c3CC=C(C)C)C1=O)C2=O ZINC000095618377 562788009 /nfs/dbraw/zinc/78/80/09/562788009.db2.gz MEJLVLSNRYLDSG-IXBLYNQLSA-N -3 3 742.821 8.710 1 30 endogenous,in-man KKEFHL C/C(=C/C[C@@]12OC(C)(C)[C@@H]3C[C@@H](C=C4C(=O)c5c([O-])c6c(c(C[C@H]7OC7(C)C)c5O[C@]431)O[C@](C)(CC[C@H]1OC1(C)C)C=C6)C2=O)C(=O)[O-] ZINC000096902051 562797196 /nfs/dbraw/zinc/79/71/96/562797196.db2.gz BIGAHFWHALQTRA-LDQJXHHHSA-N -2 3 660.760 5.662 1 30 KKEFHL CC(C)=CCc1c2c(c([O-])c3c1O[C@]14C(=C[C@@H]5C[C@H]1C(C)(C)O[C@@]4(C/C=C(/C)C(=O)[O-])C5=O)C3=O)C=C[C@](C)(CC/C=C/C(C)(C)O)O2 ZINC000096902168 562797288 /nfs/dbraw/zinc/79/72/88/562797288.db2.gz DXSGQRROBDYCSJ-HYEMIRGNSA-N -2 3 658.788 6.600 1 30 KKEFHL CCCCCCCCOc1ccc(-c2cnc([C@@](C)(N)COP(=O)([O-])[O-])s2)cc1C(F)(F)F ZINC000103238262 562819180 /nfs/dbraw/zinc/81/91/80/562819180.db2.gz JYIWELIWYZVXHB-FQEVSTJZSA-N -2 3 510.515 5.851 1 30 KKEFHL CC(=O)c1ccc(NC=C2C(=O)C(O)=Cc3c2c([O-])c(-c2c(C)cc4c(c2[O-])C(=CNc2ccc(C(C)=O)cc2)C(=O)C(=O)C4C(C)C)c(C)c3C(C)C)cc1 ZINC000150547422 562844490 /nfs/dbraw/zinc/84/44/90/562844490.db2.gz QEZKWINZGDYEMM-NBDJWBGESA-N -2 3 752.864 9.806 1 30 KKEFHL CC(C)=CCC/C(C)=C/C[C@H]1C[C@@]2(C/C=C(\C)CCC=C(C)C)C(=O)C(C(=O)c3ccc([O-])c(O)c3)=C([O-])[C@](CC=C(C)C)(C2=O)C1(C)C ZINC000150557389 562844774 /nfs/dbraw/zinc/84/47/74/562844774.db2.gz OGBLTDAGYQWRIK-RPBVFHEQSA-N -2 3 670.931 10.785 1 30 KKEFHL C=C(C)[C@H](O)C[C@@H](C[C@]12C[C@@H](CC=C(C)C)C(C)(C)[C@](CC=C(C)C)(C1=O)C([O-])=C(C(=O)c1ccc([O-])c(O)c1)C2=O)C(=C)C ZINC000299831646 562885657 /nfs/dbraw/zinc/88/56/57/562885657.db2.gz DIAUICLIYKIHDM-HDAKPJFHSA-N -2 3 618.811 7.885 1 30 KKEFHL CC(C)CC(=O)c1c(O)c([C@@H](CC(C)C)C2=C([O-])C(C)(C)C(=O)C(C)(C)C2=O)c([O-])c([C@H](CC(C)C)C2=C([O-])C(C)(C)C(=O)C(C)(C)C2=O)c1O ZINC000473129061 562899944 /nfs/dbraw/zinc/89/99/44/562899944.db2.gz FINQJSXRBIUNSB-SZPZYZBQSA-N -3 3 710.905 8.324 1 30 KKEFHL CCCCCC(=O)c1c(O)c([C@@H](C2=C([O-])C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)c([O-])c2c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]2C(C)C ZINC000473131316 562900115 /nfs/dbraw/zinc/90/01/15/562900115.db2.gz ONHJVOVFAJTQMC-FCHUYYIVSA-N -2 3 678.863 8.207 1 30 KKEFHL CC(C)=CCC/C=C/C[C@@H]1C[C@@]2(C/C=C/CCC=C(C)C)C(=O)C(C(=O)c3ccc([O-])c(O)c3)=C([O-])[C@](CC=C(C)C)(C2=O)C1(C)C ZINC000100003257 565190988 /nfs/dbraw/zinc/19/09/88/565190988.db2.gz TUJKMQGUCDSGNM-QGAIMVKJSA-N -2 3 642.877 10.005 1 30 biogenic,in-vitro KKEFHL CC(C)=CCC/C(C)=C/C[C@@]12C[C@H](CC=C(C)C)C(C)(C)[C@@](CCC=C(C)C)(C1=O)C([O-])=C(C(=O)c1ccc([O-])c(O)c1)C2=O ZINC000103556150 565195996 /nfs/dbraw/zinc/19/59/96/565195996.db2.gz IWSHREVIFXGBPR-ZWRSSQBISA-N -2 3 616.839 9.449 1 30 biogenic,in-vitro KKEFHL C=C(C)[C@H]1CC[C@@]2(C(=O)[O-])CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)[C@@H](CC[C@@]43C)C(C)(C)[C@@H](OC(=O)c3ccc([O-])c(O)c3)[C@@H]5C(=O)[O-])[C@H]12 ZINC000118937385 574412687 /nfs/dbraw/zinc/41/26/87/574412687.db2.gz FGJNOXMHWXEMHU-CTMPTHKDSA-N -3 3 622.799 7.286 1 30 endogenous,in-man KKEFHL Cc1cc(SC2=C([O-])O[C@@](CCc3ccc(O)cc3)(C3CCCC3)CC2=O)c(C(C)(C)C)cc1[N-]S(=O)(=O)c1ccccc1 ZINC000027989713 561892773 /nfs/dbraw/zinc/89/27/73/561892773.db2.gz MJEPQKBDKGYZND-PGUFJCEWSA-N -2 3 635.848 8.169 1 30 KKEFHL Cc1cc(SC2=C([O-])C[C@](CCc3ccc(O)cc3)(C3CCCC3)OC2=O)c(C(C)(C)C)cc1[N-]S(=O)(=O)c1ccccc1 ZINC000027989713 561892774 /nfs/dbraw/zinc/89/27/74/561892774.db2.gz MJEPQKBDKGYZND-PGUFJCEWSA-N -2 3 635.848 8.169 1 30 KKEFHL Cc1cc(SC2=C([O-])C[C@](CCc3ccccc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1[N-]S(=O)(=O)c1ccc(C(F)(F)F)cc1 ZINC000027981931 561891713 /nfs/dbraw/zinc/89/17/13/561891713.db2.gz CMMMTJCZUUSEPB-MGBGTMOVSA-N -2 3 661.808 8.948 1 30 KKEFHL Cc1cc(SC2=C([O-])O[C@@](CCc3ccccc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1[N-]S(=O)(=O)c1ccc(C(F)(F)F)cc1 ZINC000027981931 561891715 /nfs/dbraw/zinc/89/17/15/561891715.db2.gz CMMMTJCZUUSEPB-MGBGTMOVSA-N -2 3 661.808 8.948 1 30 KKEFHL COc1ccc(C2=CC(=O)[C@H]3C(=O)C=C([O-])C(c4cc(-c5cc([O-])c6c(=O)cc(OC)cc-6o5)ccc4OC)[C@H]3O2)cc1 ZINC000028462569 561925533 /nfs/dbraw/zinc/92/55/33/561925533.db2.gz MFSBODFLFYAJJW-CZNDPXEESA-N -2 3 582.561 5.541 1 30 KKEFHL CCCCCCCCCCCc1cc([O-])cc(O)c1C(=O)O[C@H](CCC)CCCCCCCc1cc(OS(=O)(=O)[O-])cc(OS(=O)(=O)[O-])c1 ZINC000031706045 562036227 /nfs/dbraw/zinc/03/62/27/562036227.db2.gz XOHABRRTQMIREI-SSEXGKCCSA-N -3 3 730.939 8.443 1 30 KKEFHL O=C(C=Cc1ccc2c(c1)[C@H](C(=O)c1ccc([O-])cc1O)[C@@H](c1ccc(O)cc1)O2)c1ccc(O)cc1[O-] ZINC000085997861 560066145 /nfs/dbraw/zinc/06/61/45/560066145.db2.gz ZHASXSWRTDVPQX-WGRBEYMASA-N -2 3 510.498 5.211 1 30 biogenic,in-vitro KKEFHL O=C([N-]CCCCCc1nnn[n-]1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000043450410 562648573 /nfs/dbraw/zinc/64/85/73/562648573.db2.gz JLIYIFMLINTDOC-UHFFFAOYSA-N -2 3 601.261 5.038 1 30 KKEFHL O=C([N-]CCCCCc1nn[n-]n1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000043450410 562648574 /nfs/dbraw/zinc/64/85/74/562648574.db2.gz JLIYIFMLINTDOC-UHFFFAOYSA-N -2 3 601.261 5.038 1 30 KKEFHL CCCCCCCCCCCCCCCC(=O)N[C@H](Cc1ccc(OCc2ccccc2)cc1)[C@H](O)CP(=O)([O-])[O-] ZINC000043569371 562649811 /nfs/dbraw/zinc/64/98/11/562649811.db2.gz JIPHEQXXLRCPTP-ROJLCIKYSA-N -2 3 589.754 7.313 1 30 KKEFHL CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)[C@H](O)CP(=O)([O-])[O-] ZINC000043569688 562649855 /nfs/dbraw/zinc/64/98/55/562649855.db2.gz JIPHEQXXLRCPTP-AJQTZOPKSA-N -2 3 589.754 7.313 1 30 KKEFHL CCCCCCCCCCCCCCCC(=O)N[C@@H](COCc1ccccc1)[C@H](O)CP(=O)([O-])[O-] ZINC000043617254 562650179 /nfs/dbraw/zinc/65/01/79/562650179.db2.gz LXHWSWXYYUVSNP-IZZNHLLZSA-N -2 3 513.656 5.708 1 30 KKEFHL CCCCCCCCCCCCCCCC(=O)N[C@H](Cc1ccc(OCc2ccccn2)cc1)[C@@H](O)CP(=O)([O-])[O-] ZINC000044093611 562652339 /nfs/dbraw/zinc/65/23/39/562652339.db2.gz WVTXNQGXQGFWGB-JSOSNVBQSA-N -2 3 590.742 6.708 1 30 KKEFHL COc1cc(OC)c(-c2cc(-c3c([O-])ccc4c(-c5ccccc5)cc(=O)oc43)[n-]c(=O)c2C#N)c(OC)c1 ZINC000049708938 562671170 /nfs/dbraw/zinc/67/11/70/562671170.db2.gz ICXQMKKNBOXYQY-UHFFFAOYSA-N -2 3 522.513 5.085 1 30 KKEFHL CCCCCCCCCCCCCCCC(=O)N[C@H](Cc1ccc(OCc2cc(OCC(F)(F)F)ccn2)cc1)C(=O)CP(=O)([O-])[O-] ZINC000049942743 562695584 /nfs/dbraw/zinc/69/55/84/562695584.db2.gz BYQMWONZCVQTFR-WJOKGBTCSA-N -2 3 686.749 7.857 1 30 KKEFHL CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1cn(Cc2ncc(C)c(OC)c2C)c2ccccc12)[C@@H](O)CP(=O)([O-])[O-] ZINC000049952181 562695746 /nfs/dbraw/zinc/69/57/46/562695746.db2.gz FKYOZMBAGVEVPL-SHUZPENHSA-N -2 3 671.860 7.757 1 30 KKEFHL CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2cc(OC)ccn2)cc1)[C@@H](O)CP(=O)([O-])[O-] ZINC000066258446 562714940 /nfs/dbraw/zinc/71/49/40/562714940.db2.gz JHHFRNSKHSKNFZ-ACHIHNKUSA-N -2 3 620.768 6.716 1 30 KKEFHL Cc1cccc(CN2C/C(=C\c3ccc([O-])c(Br)c3)C(=O)/C(=C/c3ccc([O-])c(Br)c3)C2)c1 ZINC000072107194 562721170 /nfs/dbraw/zinc/72/11/70/562721170.db2.gz XODYJJXIJIAEOD-OIEABDAFSA-N -2 3 569.293 6.483 1 30 KKEFHL CCCCCCCCOc1ccc(C=CC(=O)COc2c(=O)c3c([O-])cc([O-])cc3oc2-c2ccc(O)cc2)cc1 ZINC000072118956 562723733 /nfs/dbraw/zinc/72/37/33/562723733.db2.gz DVPNMBPESADCMP-MDWZMJQESA-N -2 3 558.627 6.977 1 30 KKEFHL CCCCCCCCOc1ccc(C=CC(=O)COc2c(=O)c3c([O-])cc([O-])cc3oc2-c2ccc([O-])cc2)cc1 ZINC000072118956 562723734 /nfs/dbraw/zinc/72/37/34/562723734.db2.gz DVPNMBPESADCMP-MDWZMJQESA-N -3 3 558.627 6.977 1 30 KKEFHL O=C(C=Cc1ccc(Br)cc1)COc1c(=O)c2c([O-])cc([O-])cc2oc1-c1ccc(O)cc1 ZINC000072120316 562724004 /nfs/dbraw/zinc/72/40/04/562724004.db2.gz PIFDVXDVPWWHAU-FPYGCLRLSA-N -2 3 509.308 5.001 1 30 KKEFHL O=C(C=Cc1ccc(Br)cc1)COc1c(=O)c2c([O-])cc([O-])cc2oc1-c1ccc([O-])cc1 ZINC000072120316 562724005 /nfs/dbraw/zinc/72/40/05/562724005.db2.gz PIFDVXDVPWWHAU-FPYGCLRLSA-N -3 3 509.308 5.001 1 30 KKEFHL CC1=C(C2=C(C)C(=O)c3c(cc([O-])c(O)c3C([O-])=Cc3ccccc3)C2=O)C(=O)c2cc([O-])c(O)c(C(=O)Cc3ccccc3)c2C1=O ZINC000072147611 562729769 /nfs/dbraw/zinc/72/97/69/562729769.db2.gz OHKXGNXMEYEFDZ-UHFFFAOYSA-N -3 3 642.616 5.451 1 30 KKEFHL CC1=C(C2=C(C)C(=O)c3c(cc([O-])c(O)c3C([O-])=Cc3ccccc3)C2=O)C(=O)c2cc(O)c([O-])c(C(=O)Cc3ccccc3)c2C1=O ZINC000072147611 562729770 /nfs/dbraw/zinc/72/97/70/562729770.db2.gz OHKXGNXMEYEFDZ-UHFFFAOYSA-N -3 3 642.616 5.451 1 30 KKEFHL CC1=C(C2=C(C)C(=O)c3c(cc([O-])c(O)c3Cc3ccc(Cl)cc3)C2=O)C(=O)c2cc([O-])c(O)c(Cc3ccc(Cl)cc3)c2C1=O ZINC000072148938 562729969 /nfs/dbraw/zinc/72/99/69/562729969.db2.gz GKDOLFRTQJYSLY-UHFFFAOYSA-N -2 3 655.486 7.089 1 30 KKEFHL CC1=C(C2=C(C)C(=O)c3c(cc([O-])c(O)c3Cc3ccc(Cl)cc3)C2=O)C(=O)c2cc(O)c([O-])c(Cc3ccc(Cl)cc3)c2C1=O ZINC000072148938 562729970 /nfs/dbraw/zinc/72/99/70/562729970.db2.gz GKDOLFRTQJYSLY-UHFFFAOYSA-N -2 3 655.486 7.089 1 30 KKEFHL COc1cc([O-])c2c(=O)c(OC)c3c4c2c1c1c(OC)cc([O-])c2c(=O)c(OC)c(c4c21)C(C(C)=NCCCCCCS(=O)(=O)[O-])=C(C)C3 ZINC000084668757 562747761 /nfs/dbraw/zinc/74/77/61/562747761.db2.gz SYSMMNDSMKKBPN-YSYOEVFLSA-N -3 3 691.755 5.580 1 30 KKEFHL COc1cc([O-])c2c(=O)c(OC)c3c4c2c1c1c(OC)cc(=O)c2c([O-])c(OC)c(c4c21)C(C(C)=NCCCCCCS(=O)(=O)[O-])=C(C)C3 ZINC000084668757 562747762 /nfs/dbraw/zinc/74/77/62/562747762.db2.gz SYSMMNDSMKKBPN-YSYOEVFLSA-N -3 3 691.755 5.580 1 30 KKEFHL COc1cc([O-])c2c(=O)c(OC)c3c4c5c(c(OC)c([O-])c6c(=O)cc(OC)c(c1c24)c65)CC(C)=C3C(C)=NCCCCCCS(=O)(=O)[O-] ZINC000084668757 562747763 /nfs/dbraw/zinc/74/77/63/562747763.db2.gz SYSMMNDSMKKBPN-YSYOEVFLSA-N -3 3 691.755 5.580 1 30 KKEFHL COc1cc(=O)c2c([O-])c(OC)c3c4c2c1c1c(OC)cc(=O)c2c([O-])c(OC)c(c4c21)C(C(C)=NCCCCCCS(=O)(=O)[O-])=C(C)C3 ZINC000084668757 562747764 /nfs/dbraw/zinc/74/77/64/562747764.db2.gz SYSMMNDSMKKBPN-YSYOEVFLSA-N -3 3 691.755 5.580 1 30 KKEFHL N#CN=C(Nc1ccc2ccc(S(=O)(=O)[N-]c3ccc(Cl)c(C(=O)[O-])c3)cc2c1)Nc1ccc2ccc(S(=O)(=O)[N-]c3ccc(Cl)c(C(=O)[O-])c3)cc2c1 ZINC000095543145 562757106 /nfs/dbraw/zinc/75/71/06/562757106.db2.gz URNRALATPBURMB-UHFFFAOYSA-N -4 3 803.662 7.659 1 30 KKEFHL COc1cc2c(cc1C)c([O-])cc1c2C=C(C2=C3C(=CC(=O)c4cc(C)c([O-])cc43)C(C)(C)C2=O)C(=O)C1(C)C ZINC000095552939 562760789 /nfs/dbraw/zinc/76/07/89/562760789.db2.gz XHMHATOOSRPEOR-UHFFFAOYSA-N -2 3 534.608 6.306 1 30 KKEFHL O=C(c1ccccc1Nc1cccc(C(F)(F)F)c1)N(O)CC[C@@H](c1ccc(Cl)c(Cl)c1)P(=O)([O-])[O-] ZINC000096273636 562794638 /nfs/dbraw/zinc/79/46/38/562794638.db2.gz UCTDTGFTTGTERG-NRFANRHFSA-N -2 3 563.296 6.896 1 30 in-vitro KKEFHL Cc1cc(SC2=C([O-])O[C@@](C)(CCc3ccc(O)cc3)CC2=O)c(C(C)(C)C)cc1[N-]S(=O)(=O)c1ccc(C#N)cc1 ZINC000100985360 562808597 /nfs/dbraw/zinc/80/85/97/562808597.db2.gz ASDSSZCIBGGWJI-YTTGMZPUSA-N -2 3 606.766 6.871 1 30 KKEFHL Cc1cc(SC2=C([O-])C[C@](C)(CCc3ccc(O)cc3)OC2=O)c(C(C)(C)C)cc1[N-]S(=O)(=O)c1ccc(C#N)cc1 ZINC000100985360 562808598 /nfs/dbraw/zinc/80/85/98/562808598.db2.gz ASDSSZCIBGGWJI-YTTGMZPUSA-N -2 3 606.766 6.871 1 30 KKEFHL C=C1[C@H](C[C@@H]2C(C)=CC[C@H]3[C@@H](O)C(=O)C=C[C@@]23c2cc(=O)c3c([O-])cc([O-])cc3o2)[C@@]2(C)CCCC(C)(C)[C@@H]2C[C@@H]1O ZINC000102004544 562812544 /nfs/dbraw/zinc/81/25/44/562812544.db2.gz NNBNXABSIDFNHX-WGFFGOEQSA-N -2 3 574.714 5.684 1 30 KKEFHL CC(C)[C@H](C1=C([O-])c2ccccc2C1=O)c1c([O-])c(C(=O)c2ccccc2)c([O-])c([C@@H](C2=C([O-])c3ccccc3C2=O)C(C)C)c1O ZINC000144983561 562836838 /nfs/dbraw/zinc/83/68/38/562836838.db2.gz AJEUANSDIAGOGR-CLJLJLNGSA-N -4 3 630.693 7.845 1 30 KKEFHL Cc1cc2c(c([O-])c1-c1c(C)cc3c(c1[O-])C(=CNCCCN1CCCC1=O)C(=O)C(=O)C3C(C)C)C(=CNCCCN1CCCC1=O)C(=O)C(=O)C2C(C)C ZINC000169517290 562864942 /nfs/dbraw/zinc/86/49/42/562864942.db2.gz UIEZMUZBYWKNSM-DHQAUHHZSA-N -2 3 766.936 6.283 1 30 KKEFHL CC(C)=CCC/C(C)=C/Cc1c([O-])c(C/C=C(/C)CCC=C(C)C)cc(C(=O)/C=C/c2ccc(O)cc2)c1[O-] ZINC000299855611 562891728 /nfs/dbraw/zinc/89/17/28/562891728.db2.gz AZJYCSHTSBMARY-HIRKKJAXSA-N -2 3 528.733 9.170 1 30 KKEFHL CC(C)=CCC/C(C)=C/C[C@@]1(C/C=C(/C)CCC=C(C)C)C(=O)C(=O)Cc2oc3cc([O-])cc([O-])c3c(=O)c21 ZINC000299861131 562893179 /nfs/dbraw/zinc/89/31/79/562893179.db2.gz KNDULHOSEJDEEI-AECYCGAYSA-N -2 3 532.677 8.089 1 30 KKEFHL C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)Cn6cc(-c7c[nH]c(=O)[n-]c7=O)nn6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000473123428 562899547 /nfs/dbraw/zinc/89/95/47/562899547.db2.gz LPWZPPPUUXBTNJ-WVPAPHHKSA-N -2 3 675.871 6.800 1 30 KKEFHL CCCCCCCOc1cc(=O)c2c([O-])c([O-])c(-c3ccc4c(c3)O[C@@H](c3ccc(O)c(OC)c3)[C@H](CO)O4)oc-2c1 ZINC000653706005 562907754 /nfs/dbraw/zinc/90/77/54/562907754.db2.gz KYFAILDZZVRCNT-DHIFEGFHSA-N -2 3 578.614 5.808 1 30 KKEFHL CC(C)CC(COc1ccc(/C=C2\Oc3cc([O-])cc(O)c3C2=O)cc1)COc1ccc(/C=C2\Oc3cc([O-])cc(O)c3C2=O)cc1 ZINC000653721460 562908750 /nfs/dbraw/zinc/90/87/50/562908750.db2.gz FPAXUSXKJSTNDI-PSOVJKKKSA-N -2 3 636.653 6.862 1 30 KKEFHL O=C1c2c(cc([O-])cc2O)O/C1=C\c1cccc(-c2cccc(/C=C3\Oc4cc([O-])cc(O)c4C3=O)c2)c1 ZINC000653722489 562908830 /nfs/dbraw/zinc/90/88/30/562908830.db2.gz WLTPYEHEWGHQMF-UMOSFCNPSA-N -2 3 506.466 5.408 1 30 KKEFHL CC(C)=CCC/C(C)=C/C[C@@H]1C[C@@]2(CC=C(C)C)C(=O)C(C(=O)c3ccc([O-])c(O)c3)=C([O-])[C@](CC=C(C)C)(C2=O)[C@@]1(C)CCC=C(C)C ZINC000150354210 565203279 /nfs/dbraw/zinc/20/32/79/565203279.db2.gz XIKKSUTXFFVDEF-SSVAQFLFSA-N -2 3 670.931 10.785 1 30 biogenic,in-vitro KKEFHL CCCCCCCCCCCCCCCC(=O)N[C@@H](/C=C/P(=O)([O-])[O-])Cc1ccc(OCc2cc(OCC(F)(F)F)ccn2)cc1 ZINC000163520386 541108430 /nfs/dbraw/zinc/10/84/30/541108430.db2.gz PHXJFMYKLBONBN-QWXNGLIISA-N -2 3 670.750 8.802 1 30 in-vivo KKEFHL CO[C@]12C=C3C(=O)c4c([O-])c(CC=C(C)C)c5c(c4O[C@]34[C@H](C1)C(C)(C)O[C@]4(C/C=C(/C)C(=O)[O-])C2=O)C(C)(C)[C@H](C)O5 ZINC000042834583 291963653 /nfs/dbraw/zinc/96/36/53/291963653.db2.gz POTOKMBTWJNFNG-QDASAQQYSA-N -2 3 592.685 5.156 1 30 biogenic,in-vitro KKEFHL CCCN(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)c1ncccc1C(=O)[N-]S(=O)(=O)c1ccccc1 ZINC000026579590 561804962 /nfs/dbraw/zinc/80/49/62/561804962.db2.gz VLRKGPMCQGOJHK-UHFFFAOYSA-N -2 3 553.648 5.039 1 30 KKEFHL CCCN(Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1)c1ncccc1C(=O)[N-]S(=O)(=O)c1ccccc1 ZINC000026579590 561804964 /nfs/dbraw/zinc/80/49/64/561804964.db2.gz VLRKGPMCQGOJHK-UHFFFAOYSA-N -2 3 553.648 5.039 1 30 KKEFHL CC(=O)Nc1ccc(S(=O)(=O)[N-]c2cc(C(C)(C)C)c(SC3=C([O-])O[C@](C)(CCc4ccc(O)cc4)CC3=O)cc2C)cc1 ZINC000027978558 561891329 /nfs/dbraw/zinc/89/13/29/561891329.db2.gz ZVAYUHKZJZHKSM-MGBGTMOVSA-N -2 3 638.808 6.957 1 30 KKEFHL CC(=O)Nc1ccc(S(=O)(=O)[N-]c2cc(C(C)(C)C)c(SC3=C([O-])C[C@@](C)(CCc4ccc(O)cc4)OC3=O)cc2C)cc1 ZINC000027978558 561891331 /nfs/dbraw/zinc/89/13/31/561891331.db2.gz ZVAYUHKZJZHKSM-MGBGTMOVSA-N -2 3 638.808 6.957 1 30 KKEFHL O=C(C=Cc1ccc2c(c1)[C@H](C(=O)c1ccc([O-])cc1O)[C@@H](c1ccc(O)cc1)O2)c1ccc(O)cc1[O-] ZINC000095913329 560056803 /nfs/dbraw/zinc/05/68/03/560056803.db2.gz ZHASXSWRTDVPQX-QBIWMMAFSA-N -2 3 510.498 5.211 1 30 biogenic,in-vitro KKEFHL COc1cc([O-])c([C@H](/C=C/C[C@H](O)CCc2ccccc2)c2ccc(O)cc2)c([O-])c1C(=O)/C=C\c1ccccc1 ZINC000095909423 560059825 /nfs/dbraw/zinc/05/98/25/560059825.db2.gz DJTINKKXBIBDGX-UJMVSVITSA-N -2 3 550.651 6.780 1 30 biogenic,in-vitro KKEFHL CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OC)cc1)[C@H](O)CP(=O)([O-])[O-] ZINC000043569469 562649808 /nfs/dbraw/zinc/64/98/08/562649808.db2.gz NTUITPWAHFMEDD-IZZNHLLZSA-N -2 3 513.656 5.742 1 30 KKEFHL CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCC2CCCCC2)cc1)[C@@H](O)CP(=O)([O-])[O-] ZINC000044093702 562652306 /nfs/dbraw/zinc/65/23/06/562652306.db2.gz BLVJISWLSIPUIP-ACHIHNKUSA-N -2 3 595.802 7.693 1 30 KKEFHL CC(C)=CCc1c2c(c([O-])c3c1OC(C)(C)[C@H]1CCC(C)=C[C@H]31)C(=O)C1=C[C@@H]3C[C@H]4C(C)(C)O[C@@](C/C=C(/C)C(=O)[O-])(C3=O)[C@@]14O2 ZINC000059085735 562701740 /nfs/dbraw/zinc/70/17/40/562701740.db2.gz FJRORJDZZLUAPP-HPUWBIOFSA-N -2 3 628.762 6.940 1 30 KKEFHL CC1=C(C2=C(C)C(=O)c3c(cc([O-])c(O)c3CCC(C)(C)c3ccccc3)C2=O)C(=O)c2cc([O-])c(O)c(CCC(C)(C)c3ccccc3)c2C1=O ZINC000072147748 562729874 /nfs/dbraw/zinc/72/98/74/562729874.db2.gz MUKCJHLDNDUHFN-UHFFFAOYSA-N -2 3 698.812 8.421 1 30 KKEFHL COC(=O)C1=C(C)NC(C)=C(C(=O)OCCOc2cc([O-])cc([O-])c2C(=O)C=Cc2cccc(Br)c2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000072170705 562730362 /nfs/dbraw/zinc/73/03/62/562730362.db2.gz GAOHXFQMRGZPCH-QVUHDTGZSA-N -2 3 693.503 5.695 1 30 KKEFHL CCCCCCCCCCCCSC[C@@H](CO[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)[C@H](O)[C@@H]1O)OCCCCCCCCCC ZINC000072267012 562733018 /nfs/dbraw/zinc/73/30/18/562733018.db2.gz LBBDGLOPGRGFDO-GJQHGMRUSA-N -2 3 740.913 6.609 1 30 investigational KKEFHL COc1cc([O-])c([C@@H](/C=C/C[C@@H](O)CCc2ccccc2)c2ccc(O)cc2)c([O-])c1C(=O)/C=C/c1ccccc1 ZINC000082152304 562740079 /nfs/dbraw/zinc/74/00/79/562740079.db2.gz DJTINKKXBIBDGX-SVQXNTIBSA-N -2 3 550.651 6.780 1 30 KKEFHL Cc1cc(SC2=C([O-])O[C@](C)(CCc3ccc(O)cc3)CC2=O)c(C(C)(C)C)cc1[N-]S(=O)(=O)c1ccc(C#N)cc1 ZINC000100985364 562808637 /nfs/dbraw/zinc/80/86/37/562808637.db2.gz ASDSSZCIBGGWJI-JGCGQSQUSA-N -2 3 606.766 6.871 1 30 KKEFHL Cc1cc(SC2=C([O-])C[C@@](C)(CCc3ccc(O)cc3)OC2=O)c(C(C)(C)C)cc1[N-]S(=O)(=O)c1ccc(C#N)cc1 ZINC000100985364 562808638 /nfs/dbraw/zinc/80/86/38/562808638.db2.gz ASDSSZCIBGGWJI-JGCGQSQUSA-N -2 3 606.766 6.871 1 30 KKEFHL Cc1cc2c(c([O-])c1-c1c(C)cc3c(c1[O-])C(=CNC(C)C)C(=O)C(=O)C3C(C)C)C(=CNC(C)C)C(=O)C(=O)C2C(C)C ZINC000101882653 562812329 /nfs/dbraw/zinc/81/23/29/562812329.db2.gz SSSPNLJUJBETHQ-GACBQCINSA-N -2 3 600.756 7.075 1 30 KKEFHL Cc1cc2c(c([O-])c1-c1c(C)cc3c(c1[O-])C(=CNCCCO)C(=O)C(=O)C3C(C)C)C(=CNCCCO)C(=O)C(=O)C2C(C)C ZINC000102237752 562813013 /nfs/dbraw/zinc/81/30/13/562813013.db2.gz IUQOLNRSKATKPJ-MPKYGIEOSA-N -2 3 632.754 5.023 1 30 KKEFHL C=C(C)[C@H](CC=C(C)C)C[C@]12C[C@@H](C[C@H](O)C(C)(C)O)C(C)(C)[C@](CC=C(C)C)(C1=O)C([O-])=C(C(=O)c1ccc([O-])c(O)c1)C2=O ZINC000102268581 562813090 /nfs/dbraw/zinc/81/30/90/562813090.db2.gz YLWXNRUZQJAHRN-PJJKSNAWSA-N -2 3 636.826 7.080 1 30 KKEFHL C=C(C)[C@H](CC=C(C)C)C[C@]12C[C@@H](C[C@@H](O)C(C)(C)O)C(C)(C)[C@](CC=C(C)C)(C1=O)C([O-])=C(C(=O)c1ccc([O-])c(O)c1)C2=O ZINC000102268584 562813096 /nfs/dbraw/zinc/81/30/96/562813096.db2.gz YLWXNRUZQJAHRN-QHWLLRMVSA-N -2 3 636.826 7.080 1 30 KKEFHL CC(C)=CCC/C(C)=C/C[C@H]1C[C@@]2(CC=C(C)C)C(=O)C(C(=O)c3ccc([O-])c(O)c3)=C([O-])[C@](CC=C(C)C)(C2=O)[C@]1(C)CCC=C(C)C ZINC000150343958 562843170 /nfs/dbraw/zinc/84/31/70/562843170.db2.gz XIKKSUTXFFVDEF-VOWDTJCUSA-N -2 3 670.931 10.785 1 30 in-vivo KKEFHL CCOC(=O)CNC=C1C(=O)C(=O)C(C(C)C)c2cc(C)c(-c3c(C)cc4c(c3[O-])C(=CNCC(=O)OCC)C(=O)C(=O)C4C(C)C)c([O-])c21 ZINC000150606796 562848001 /nfs/dbraw/zinc/84/80/01/562848001.db2.gz FVKDTNSCJAWSQP-GACBQCINSA-N -2 3 688.774 5.384 1 30 KKEFHL CC(C)=CCC/C(C)=C/C[C@]1(C/C=C(/C)CCC=C(C)C)C(=O)C(=O)Cc2oc3cc([O-])cc([O-])c3c(=O)c21 ZINC000299861133 562893187 /nfs/dbraw/zinc/89/31/87/562893187.db2.gz KNDULHOSEJDEEI-PRARNKKASA-N -2 3 532.677 8.089 1 30 KKEFHL CCCCCCCOc1c(=O)c2c([O-])cc([O-])cc2oc1-c1ccc2c(c1)O[C@@H](c1ccc(O)c(OC)c1)[C@@H](CO)O2 ZINC000653913872 562917762 /nfs/dbraw/zinc/91/77/62/562917762.db2.gz JOJDSZIPMXOBLL-OFSOJUDTSA-N -2 3 578.614 5.808 1 30 KKEFHL CCCCCCCOc1c(=O)c2c([O-])cc([O-])cc2oc1-c1ccc2c(c1)O[C@@H](c1ccc(O)c(OC)c1)[C@H](CO)O2 ZINC000653913871 562917771 /nfs/dbraw/zinc/91/77/71/562917771.db2.gz JOJDSZIPMXOBLL-FIBWVYCGSA-N -2 3 578.614 5.808 1 30 KKEFHL C=C(C)CC[C@@H](CC[C@@]12C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C1=O)C([O-])=C(C(=O)c1ccc([O-])c(O)c1)C2=O)C(=C)C ZINC000100003262 565191011 /nfs/dbraw/zinc/19/10/11/565191011.db2.gz NGFZFGRJVUEQHW-RFUBQEJBSA-N -2 3 616.839 9.305 1 30 biogenic,in-vitro KKEFHL CC(C)=CCc1c([O-])c(CC2=C([O-])C(C)=C([O-])[C@@](CC=C(C)C)(C(=O)C(C)C)C2=O)c(O)c(C(=O)C(C)C)c1O ZINC000001651563 561678614 /nfs/dbraw/zinc/67/86/14/561678614.db2.gz GMXLMLBRZDSTNV-JGCGQSQUSA-N -3 3 554.680 6.488 1 30 KKEFHL C=CCc1c([O-])c(C(C)=O)ccc1OCCCCCOc1ccc2c(=O)cc(C(=O)[O-])oc2c1CC=C ZINC000039213227 562072797 /nfs/dbraw/zinc/07/27/97/562072797.db2.gz ZRXKVSXJSVEIOR-UHFFFAOYSA-N -2 3 506.551 5.485 1 30 KKEFHL CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCP(=O)([O-])[O-])Cc1ccc(OCc2ccccn2)cc1 ZINC000043462953 562648612 /nfs/dbraw/zinc/64/86/12/562648612.db2.gz SDEQRSUOUZJCLW-KKUMVYOXSA-N -2 3 600.781 8.293 1 30 KKEFHL CCCCCCCCCCCCCCCC(=O)N[C@H](Cc1ccc(OCC2CCCCC2)cc1)[C@@H](O)CP(=O)([O-])[O-] ZINC000043562146 562649780 /nfs/dbraw/zinc/64/97/80/562649780.db2.gz BLVJISWLSIPUIP-ZWXJPIIXSA-N -2 3 595.802 7.693 1 30 KKEFHL CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OC)cc1)[C@@H](O)CP(=O)([O-])[O-] ZINC000043569471 562649817 /nfs/dbraw/zinc/64/98/17/562649817.db2.gz NTUITPWAHFMEDD-UIOOFZCWSA-N -2 3 513.656 5.742 1 30 KKEFHL CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ccccn2)cc1)C(=O)CP(=O)([O-])[O-] ZINC000043569592 562649858 /nfs/dbraw/zinc/64/98/58/562649858.db2.gz DUJHUDHCQPZAKP-PMERELPUSA-N -2 3 588.726 6.916 1 30 KKEFHL CCCCCCCCCCCCCCCC(=O)N[C@H](Cc1ccc(OCc2ccccn2)cc1)C(=O)CP(=O)([O-])[O-] ZINC000044093519 562652282 /nfs/dbraw/zinc/65/22/82/562652282.db2.gz DUJHUDHCQPZAKP-SSEXGKCCSA-N -2 3 588.726 6.916 1 30 KKEFHL CCCCCCCCCCCCCC1=C([O-])C(=C2C(=O)Oc3c2cc(O)c([O-])c3CCCCCCCCCCCCC)OC1=O ZINC000044305364 562653438 /nfs/dbraw/zinc/65/34/38/562653438.db2.gz CUKDXKLGQVRPBL-WIKZRCHHSA-N -2 3 626.875 10.651 1 30 KKEFHL C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC/C(C)=C/Cc1c([O-])cc([O-])c2c(=O)c(O)c(-c3ccc(OC)cc3)oc12 ZINC000064746427 562709096 /nfs/dbraw/zinc/70/90/96/562709096.db2.gz JRLMFRUUUBKLAT-WQISXHOSSA-N -2 3 572.742 8.653 1 30 KKEFHL Cc1ccc(CN2C/C(=C\c3ccc([O-])c(Br)c3)C(=O)/C(=C/c3ccc([O-])c(Br)c3)C2)cc1 ZINC000072108847 562721518 /nfs/dbraw/zinc/72/15/18/562721518.db2.gz DWKCVBQMENGKRS-OIEABDAFSA-N -2 3 569.293 6.483 1 30 KKEFHL O=C1/C(=C/c2ccc([O-])c(Br)c2)CN(Cc2cccc(Cl)c2)C/C1=C\c1ccc([O-])c(Br)c1 ZINC000072109668 562721590 /nfs/dbraw/zinc/72/15/90/562721590.db2.gz SGFUCORRJXWOBJ-PQEHHWQQSA-N -2 3 589.711 6.828 1 30 KKEFHL COc1ccccc1CN1C/C(=C\c2ccc([O-])c(Br)c2)C(=O)/C(=C/c2ccc([O-])c(Br)c2)C1 ZINC000072110818 562721855 /nfs/dbraw/zinc/72/18/55/562721855.db2.gz OTLYIWDRXGFBLR-CLVAPQHMSA-N -2 3 585.292 6.183 1 30 KKEFHL CCCCCCCCCCCCCCCCOCCCO[P@](=O)([O-])CCOCCn1cnc2c1nc[n-]c2=O ZINC000084653560 562746913 /nfs/dbraw/zinc/74/69/13/562746913.db2.gz PXLMVOFVVQGNTI-UHFFFAOYSA-N -2 3 570.712 6.226 1 30 KKEFHL O=C(C1=C(c2ccc([O-])c(Br)c2)/C(=C/c2ccc([O-])c(Br)c2)OC1=O)c1cc(Br)c([O-])c(Br)c1 ZINC000095561507 562763445 /nfs/dbraw/zinc/76/34/45/562763445.db2.gz KKSJLDNZJFUGNY-SWNXQHNESA-N -3 3 715.970 7.088 1 30 KKEFHL N#Cc1ccc(S(=O)(=O)[N-]c2cccc([C@H](c3c([O-])oc4c(c3=O)CCCCCC4)C3CC3)c2)cc1 ZINC000100815708 562808059 /nfs/dbraw/zinc/80/80/59/562808059.db2.gz MKFMCZXWZFBAFX-RUZDIDTESA-N -2 3 504.608 5.219 1 30 KKEFHL N#Cc1ccc(S(=O)(=O)[N-]c2cccc([C@H](c3c([O-])c4c(oc3=O)CCCCCC4)C3CC3)c2)cc1 ZINC000100815708 562808060 /nfs/dbraw/zinc/80/80/60/562808060.db2.gz MKFMCZXWZFBAFX-RUZDIDTESA-N -2 3 504.608 5.219 1 30 KKEFHL C=C(C)[C@H](CC=C(C)C)C[C@]12C[C@@H](CC=C(C)C)C(C)(C)[C@](C[C@H](O)C(C)(C)O)(C1=O)C([O-])=C(C(=O)c1ccc([O-])c(O)c1)C2=O ZINC000102154361 562812751 /nfs/dbraw/zinc/81/27/51/562812751.db2.gz HVKHAMACCIIGAM-PJJKSNAWSA-N -2 3 636.826 7.080 1 30 KKEFHL CC[C@H](c1cccc([N-]S(=O)(=O)c2ccc(C#N)cc2)c1)C1C(=O)C[C@@](CC)(c2cccc([N-]S(=O)(=O)c3ccc(C#N)cc3)c2)OC1=O ZINC000150538972 562844107 /nfs/dbraw/zinc/84/41/07/562844107.db2.gz UALVNGSMKABHQE-KUFVUHJUSA-N -2 3 696.807 6.590 1 30 KKEFHL CC[C@@H](c1cccc([N-]S(=O)(=O)c2ccc(C#N)cc2)c1)C1C(=O)C[C@@](CC)(c2cccc([N-]S(=O)(=O)c3ccc(C#N)cc3)c2)OC1=O ZINC000150538970 562844112 /nfs/dbraw/zinc/84/41/12/562844112.db2.gz UALVNGSMKABHQE-IKYOIFQTSA-N -2 3 696.807 6.590 1 30 KKEFHL CC(C)=CCC/C(C)=C/C[C@@]12C[C@@H](CC=C(C)C)[C@](C)(CCC=C(C)C)[C@@](CC=C(C)C)(C1=O)C([O-])=C(C(=O)c1ccc([O-])c(O)c1)C2=O ZINC000150550161 562844551 /nfs/dbraw/zinc/84/45/51/562844551.db2.gz OSSJVFXAWCBSKC-FALAYOTDSA-N -2 3 670.931 10.785 1 30 KKEFHL CCCCCCCCCCCCSCC(=O)[C@]1(O)Cc2c(O)c3c(c([O-])c2[C@@H](O[C@@H]2C[C@H]([N-]C(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000169368153 562864606 /nfs/dbraw/zinc/86/46/06/562864606.db2.gz IAJYOYSKGCFTOX-NEGZROFASA-N -2 3 823.924 6.383 1 30 KKEFHL CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4cc(/C=N/N5CCCCC5)c(c([O-])c4c([O-])c3C)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C2=O ZINC000299843353 562888984 /nfs/dbraw/zinc/88/89/84/562888984.db2.gz KNLGAXJSICDYPJ-NBVPZBRFSA-N -2 3 791.939 5.868 1 30 KKEFHL CC(C)C[C@H](c1c([O-])c([C@H](CC(C)C)C2=C([O-])C(C)(C)C(=O)C(C)(C)C2=O)c(O)c(C(=O)C(C)C)c1O)C1=C([O-])C(C)(C)C(=O)C(C)(C)C1=O ZINC000473133375 562900412 /nfs/dbraw/zinc/90/04/12/562900412.db2.gz YZQHQZHJUAJWLA-OYRHEFFESA-N -3 3 696.878 7.934 1 30 KKEFHL C=CCNC=C1c2c([O-])c(-c3c(C)cc4c(c3[O-])C(=CNCC=C)C(=O)C(=O)C4C(C)C)c(C)cc2C(C(C)C)C(=O)C1=O ZINC000473244363 562904843 /nfs/dbraw/zinc/90/48/43/562904843.db2.gz JISCEONTWORJHR-MPKYGIEOSA-N -2 3 596.724 6.630 1 30 KKEFHL C=C(C)[C@@H](/C=C/C(C)C)C[C@]12C[C@@H](/C=C\C(C)C)C(C)(C)[C@](CC=C(C)C)(C1=O)C([O-])=C(C(=O)c1ccc([O-])c(O)c1)C2=O ZINC000653719648 562908699 /nfs/dbraw/zinc/90/86/99/562908699.db2.gz VKPJJVWRZUAEMI-SBKXAVDDSA-N -2 3 602.812 8.626 1 30 KKEFHL O=C1c2c(cc([O-])cc2O)O/C1=C\c1ccc(OCC(COc2ccc(/C=C3\Oc4cc([O-])cc(O)c4C3=O)cc2)C2CCCCC2)cc1 ZINC000653723877 562908943 /nfs/dbraw/zinc/90/89/43/562908943.db2.gz CNTUCPBXKCEEKG-BKSKXPBPSA-N -2 3 662.691 7.396 1 30 KKEFHL CCCCCC(=O)c1c(O)c(CC2=C([O-])[C@](C)(CC=C(C)C)C(=O)C(=C([O-])CCC)C2=O)c([O-])c(CC2C(=O)C(C(=O)CCC)=C([O-])[C@@](C)(CC=C(C)C)C2=O)c1O ZINC000653738867 562909888 /nfs/dbraw/zinc/90/98/88/562909888.db2.gz AQSRTPZHEQCMQD-ZYBCLOSLSA-N -4 3 804.974 9.529 1 30 KKEFHL C=C(C)[C@@H]1CC[C@@]2(C(=O)[O-])CC[C@@]3(C)[C@@H](CC[C@H]4[C@@]5(C)C[C@@H](OC(=O)c6ccc([O-])c(O)c6)[C@@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]12 ZINC000118937390 574412685 /nfs/dbraw/zinc/41/26/85/574412685.db2.gz MKDOBXUKRMFQNI-JHVAMDFCSA-N -2 3 608.816 7.336 1 30 endogenous,in-man KKEFHL CC(C)=CCc1c(C)cc([O-])c2c(O)c3c(cc12)C(CC=C(C)C)(CC=C(C)C)C(=O)C(CC=C(C)C)=C3[O-] ZINC000015215608 291910232 /nfs/dbraw/zinc/91/02/32/291910232.db2.gz SJEQJMPZRHDLDB-UHFFFAOYSA-N -2 3 528.733 9.227 1 30 biogenic,in-vitro KKEFHL COC(=O)c1ccc(/N=C/c2ccc(-c3ccc(/C=N/c4ccc(C(=O)OC)cc4[O-])cc3)cc2)c([O-])c1 ZINC000012403150 561710641 /nfs/dbraw/zinc/71/06/41/561710641.db2.gz ABXVERIZMIICFM-LTTYKRRRSA-N -2 3 508.530 5.839 1 30 KKEFHL COc1ccc(C2=CC(=O)[C@@H]3C(=O)C=C([O-])C(c4cc(-c5cc(=O)c6c([O-])cc([O-])cc6o5)ccc4OC)[C@@H]3O2)cc1 ZINC000028462549 561925494 /nfs/dbraw/zinc/92/54/94/561925494.db2.gz FRHGBLVZVQKHOI-ACHIHNKUSA-N -3 3 568.534 5.238 1 30 KKEFHL CC(C)=CCC[C@]1(C)C=Cc2c([O-])c3c(c(CC=C(C)C)c2O1)O[C@]12C(=C[C@@H]4C[C@H]1C(C)(C)O[C@@]2(C/C=C(/C)C(=O)[O-])[C@H]4O)C3=O ZINC000029048452 561993598 /nfs/dbraw/zinc/99/35/98/561993598.db2.gz VZXLWEWYBUGLJA-WODFEQHVSA-N -2 3 630.778 7.031 1 30 KKEFHL CCCCCCCCCCCCCCCC(=O)N[C@H](Cc1ccc(OC)cc1)C(=O)CP(=O)([O-])[O-] ZINC000043562098 562649741 /nfs/dbraw/zinc/64/97/41/562649741.db2.gz XKKOJCGPMJRZNE-RUZDIDTESA-N -2 3 511.640 5.951 1 30 KKEFHL CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)CP(=O)([O-])[O-] ZINC000043562124 562649752 /nfs/dbraw/zinc/64/97/52/562649752.db2.gz DJUYSPCVHHZHKT-HKBQPEDESA-N -2 3 587.738 7.521 1 30 KKEFHL CCCCCCCCCCCCCCCC(=O)N[C@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)CP(=O)([O-])[O-] ZINC000043562116 562649757 /nfs/dbraw/zinc/64/97/57/562649757.db2.gz DJUYSPCVHHZHKT-WJOKGBTCSA-N -2 3 587.738 7.521 1 30 KKEFHL CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ccccn2)cc1)[C@@H](O)CP(=O)([O-])[O-] ZINC000043569380 562649773 /nfs/dbraw/zinc/64/97/73/562649773.db2.gz WVTXNQGXQGFWGB-CONSDPRKSA-N -2 3 590.742 6.708 1 30 KKEFHL CCCCCCCCCCCCCCCC(=O)N[C@H](Cc1ccc(OCCCCC)cc1)[C@@H](O)CP(=O)([O-])[O-] ZINC000043569414 562649802 /nfs/dbraw/zinc/64/98/02/562649802.db2.gz RNBGRVYUFKXXCC-IHLOFXLRSA-N -2 3 569.764 7.303 1 30 KKEFHL CCCCCCCCCCCCCC(=O)N[C@H](Cc1ccc(OCc2ncc(C)c(OC)c2C)cc1)[C@@H](O)CP(=O)([O-])[O-] ZINC000043569580 562649826 /nfs/dbraw/zinc/64/98/26/562649826.db2.gz QTNUKPUYAGPOIX-VEEOACQBSA-N -2 3 620.768 6.553 1 30 KKEFHL CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ncc(C)c(OC)c2C)cc1)[C@@H](O)CP(=O)([O-])[O-] ZINC000043569685 562649868 /nfs/dbraw/zinc/64/98/68/562649868.db2.gz LRFVSHVAQRCXJH-WEZIJMHWSA-N -2 3 648.822 7.333 1 30 KKEFHL CCCCCCCCCCCCCCCC(=O)N[C@@H](COCc1ccccc1)[C@@H](O)CP(=O)([O-])[O-] ZINC000043617257 562650212 /nfs/dbraw/zinc/65/02/12/562650212.db2.gz LXHWSWXYYUVSNP-UIOOFZCWSA-N -2 3 513.656 5.708 1 30 KKEFHL CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ncc(C)c(OC)c2C)cc1)[C@H](F)CP(=O)([O-])[O-] ZINC000043640864 562650347 /nfs/dbraw/zinc/65/03/47/562650347.db2.gz HGERDRNNAMPFFH-ZWXJPIIXSA-N -2 3 650.813 8.310 1 30 KKEFHL CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCCC(C)C)cc1)[C@H](O)CP(=O)([O-])[O-] ZINC000044093708 562652342 /nfs/dbraw/zinc/65/23/42/562652342.db2.gz CDGLWRPKEHEWDP-XZWHSSHBSA-N -2 3 569.764 7.159 1 30 KKEFHL CCCCCCCCCCCCCCCC(=O)N[C@H](Cc1ccc(OC)cc1)[C@H](O)CP(=O)([O-])[O-] ZINC000044265512 562652793 /nfs/dbraw/zinc/65/27/93/562652793.db2.gz NTUITPWAHFMEDD-CLJLJLNGSA-N -2 3 513.656 5.742 1 30 KKEFHL O=C(/C=C/c1ccccc1)c1c([O-])cc2c(c1[O-])[C@@H]1C[C@@H](CCCC(=O)O2)O[C@@](O)(/C=C/c2ccccc2)C1 ZINC000044387807 562656194 /nfs/dbraw/zinc/65/61/94/562656194.db2.gz GHCSEVTXYYGHAC-JLGPYDEYSA-N -2 3 526.585 5.748 1 30 KKEFHL CCCCCCCCCCCCCCCCCC(=O)NC[C@@H](CO[P@@](=O)([O-])OC[C@@H]1CC[C@H](n2cnc3c2nc[n-]c3=O)O1)OCC ZINC000049616244 562666803 /nfs/dbraw/zinc/66/68/03/562666803.db2.gz OKBJNWMJDNTVAV-TWLDFKIOSA-N -2 3 683.828 6.714 1 30 KKEFHL CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2cc(OCC(F)(F)F)ccn2)cc1)[C@@H](O)CP(=O)([O-])[O-] ZINC000049786157 562684264 /nfs/dbraw/zinc/68/42/64/562684264.db2.gz FUTZVAJLUKDWAV-ACHIHNKUSA-N -2 3 688.765 7.649 1 30 KKEFHL CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2cc(OCC(F)(F)F)ccn2)cc1)[C@H](O)CP(=O)([O-])[O-] ZINC000049786154 562684275 /nfs/dbraw/zinc/68/42/75/562684275.db2.gz FUTZVAJLUKDWAV-AJQTZOPKSA-N -2 3 688.765 7.649 1 30 KKEFHL CCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ncc(C)c(OC)c2C)cc1)[C@H](O)CP(=O)([O-])[O-] ZINC000049942747 562695588 /nfs/dbraw/zinc/69/55/88/562695588.db2.gz AZRMETISOFEJTD-QWOOXDRHSA-N -2 3 676.876 8.113 1 30 KKEFHL CC(C)N1c2ccccc2CC[C@@H]([N-]C(=O)[C@@H](Cc2ccccc2OC(F)(F)F)[N-]C(=O)C(C)(C(F)(F)F)C(F)(F)F)C1=O ZINC000049949634 562695705 /nfs/dbraw/zinc/69/57/05/562695705.db2.gz TZANNCPHJUBFAE-RTBURBONSA-N -2 3 641.531 5.616 1 30 KKEFHL C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC/C(C)=C/COc1cc(=O)c2c([O-])c([O-])c(-c3ccc(OC)cc3)oc-2c1 ZINC000064490696 562705910 /nfs/dbraw/zinc/70/59/10/562705910.db2.gz YMJPZUWJEJPLIE-NPUADACXSA-N -2 3 572.742 8.784 1 30 KKEFHL O=C(/C(=C\c1ccc([O-])c([N+](=O)[O-])c1)SCc1ccc(Br)cc1)c1ccc([O-])cc1[O-] ZINC000064531861 562707413 /nfs/dbraw/zinc/70/74/13/562707413.db2.gz QZPRIWDQIPREDH-UFFVCSGVSA-N -3 3 502.342 5.631 1 30 KKEFHL COc1cc(C=CC(=O)COc2c(=O)c3c([O-])cc([O-])cc3oc2-c2ccc(O)cc2)ccc1OCc1ccccc1 ZINC000072118925 562723725 /nfs/dbraw/zinc/72/37/25/562723725.db2.gz VYSIFVMYAYFFMU-YRNVUSSQSA-N -2 3 566.562 5.826 1 30 KKEFHL COc1cc(C=CC(=O)COc2c(=O)c3c([O-])cc([O-])cc3oc2-c2ccc([O-])cc2)ccc1OCc1ccccc1 ZINC000072118925 562723726 /nfs/dbraw/zinc/72/37/26/562723726.db2.gz VYSIFVMYAYFFMU-YRNVUSSQSA-N -3 3 566.562 5.826 1 30 KKEFHL C/C(=C/C[C@@]12OC(C)(C)[C@@H]3C[C@@H](C=C4C(=O)c5c([O-])c6c(c(C[C@@H]7OC7(C)C)c5O[C@]431)O[C@](C)(CC[C@H]1OC1(C)C)C=C6)C2=O)C(=O)[O-] ZINC000096902052 562797220 /nfs/dbraw/zinc/79/72/20/562797220.db2.gz BIGAHFWHALQTRA-KPUKXAOBSA-N -2 3 660.760 5.662 1 30 KKEFHL N#Cc1cccc(S(=O)(=O)[N-]c2cccc([C@H](c3c([O-])oc4c(c3=O)CCCCCC4)C3CC3)c2)c1 ZINC000101178181 562809694 /nfs/dbraw/zinc/80/96/94/562809694.db2.gz RNQTYSLFZPWCAS-RUZDIDTESA-N -2 3 504.608 5.219 1 30 KKEFHL N#Cc1cccc(S(=O)(=O)[N-]c2cccc([C@H](c3c([O-])c4c(oc3=O)CCCCCC4)C3CC3)c2)c1 ZINC000101178181 562809695 /nfs/dbraw/zinc/80/96/95/562809695.db2.gz RNQTYSLFZPWCAS-RUZDIDTESA-N -2 3 504.608 5.219 1 30 KKEFHL COc1ccc(N[C@@H](C(C(=O)C(=O)C=C([O-])c2ccccc2)=C([O-])c2ccccc2)c2ccc(OC)cc2)cc1 ZINC000102938572 562813588 /nfs/dbraw/zinc/81/35/88/562813588.db2.gz KHLMWHZZVWFNKP-ZLLTWIRLSA-N -2 3 535.596 6.720 1 30 KKEFHL COc1ccc(N[C@H](C(C(=O)C(=O)C=C([O-])c2ccccc2)=C([O-])c2ccccc2)c2ccc(OC)cc2)cc1 ZINC000102938570 562813593 /nfs/dbraw/zinc/81/35/93/562813593.db2.gz KHLMWHZZVWFNKP-NMKSUFJRSA-N -2 3 535.596 6.720 1 30 KKEFHL Cc1cc2c(c([O-])c1-c1c(C)cc3c(c1[O-])C(=CNCCCCC(=O)[O-])C(=O)C(=O)C3C(C)C)C(=CNCCCCC(=O)[O-])C(=O)C(=O)C2C(C)C ZINC000150577737 562845384 /nfs/dbraw/zinc/84/53/84/562845384.db2.gz TYDUNJSZYPEPIB-MFYXSQMNSA-N -4 3 716.828 6.768 1 30 KKEFHL CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4cc(/C=N/N5CCCCC5)c(c([O-])c4c([O-])c3C)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C)C2=O ZINC000299843350 562888963 /nfs/dbraw/zinc/88/89/63/562888963.db2.gz KNLGAXJSICDYPJ-BSOUVKEBSA-N -2 3 791.939 5.868 1 30 KKEFHL CC(C)=CCC/C(C)=C/Cc1cc(C(=O)/C=C/c2ccc(O)cc2)c([O-])c(C/C=C(\C)CCC=C(C)C)c1[O-] ZINC000473081246 562896602 /nfs/dbraw/zinc/89/66/02/562896602.db2.gz AZJYCSHTSBMARY-GVNKHHDKSA-N -2 3 528.733 9.170 1 30 KKEFHL CC(C)CC(=O)c1c(O)c([C@H](CC(C)C)C2=C([O-])C(C)(C)C(=O)C(C)(C)C2=O)c([O-])c([C@H](CC(C)C)C2=C([O-])C(C)(C)C(=O)C(C)(C)C2=O)c1O ZINC000473129062 562899955 /nfs/dbraw/zinc/89/99/55/562899955.db2.gz FINQJSXRBIUNSB-VXKWHMMOSA-N -3 3 710.905 8.324 1 30 KKEFHL O=C(C1=C(c2ccc([O-])cc2)/C(=C/c2cc(Br)c([O-])c(Br)c2)OC1=O)c1cc(Br)c([O-])c(Br)c1 ZINC000473132686 562900238 /nfs/dbraw/zinc/90/02/38/562900238.db2.gz UCXYZIBICXOYLD-WSVATBPTSA-N -3 3 715.970 7.088 1 30 KKEFHL CC(C)C[C@H](c1c([O-])c([C@@H](CC(C)C)C2=C([O-])C(C)(C)C(=O)C(C)(C)C2=O)c(O)c(C(=O)C(C)C)c1O)C1=C([O-])C(C)(C)C(=O)C(C)(C)C1=O ZINC000473133374 562900380 /nfs/dbraw/zinc/90/03/80/562900380.db2.gz YZQHQZHJUAJWLA-NHCUHLMSSA-N -3 3 696.878 7.934 1 30 KKEFHL CCCCCCCOc1c(=O)c2c([O-])cc([O-])cc2oc1-c1ccc2c(c1)O[C@H](c1ccc(O)c(OC)c1)[C@H](CO)O2 ZINC000653913870 562917732 /nfs/dbraw/zinc/91/77/32/562917732.db2.gz JOJDSZIPMXOBLL-BHBYDHKZSA-N -2 3 578.614 5.808 1 30 KKEFHL