smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc([P@](=O)([O-])C[P@@](=O)([O-])O)cc3)nc21 ZINC000001554107 561677690 /nfs/dbraw/zinc/67/76/90/561677690.db2.gz SCOCJRZULOAWPU-UHFFFAOYSA-N -2 0 555.251 4.077 1 0 KIAFRL CC(C)(C)c1cc(OCc2nnc3sc(=S)[n-]n23)c(Cl)cc1OCc1nnc2sc(=S)[n-]n12 ZINC000001660950 561679168 /nfs/dbraw/zinc/67/91/68/561679168.db2.gz IQVCQBDEJOCGLL-UHFFFAOYSA-N -2 0 541.109 4.371 1 0 KIAFRL Cn1cnc(S(=O)(=O)[N-]c2cccc([C@@H](c3c([O-])cc(CCc4ccccc4)oc3=O)C3CC3)c2)c1 ZINC000003815634 561682896 /nfs/dbraw/zinc/68/28/96/561682896.db2.gz OKNWBOKCZOFVKS-VWLOTQADSA-N -2 0 505.596 4.207 1 0 KIAFRL O=C1N(Cc2ccc(COP(=O)([O-])[O-])cc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc(COP(=O)([O-])[O-])cc1 ZINC000003919208 561685507 /nfs/dbraw/zinc/68/55/07/561685507.db2.gz RFWLUGGVHIHNDF-WZJLIZBTSA-N -4 0 726.656 4.287 1 0 KIAFRL CCCOc1c(OCCCOP(=O)([O-])[O-])cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1S(=O)(=O)CC(C)=O ZINC000003920366 561685651 /nfs/dbraw/zinc/68/56/51/561685651.db2.gz KLGGTJSXVJUBGE-VXKWHMMOSA-N -2 0 646.648 4.335 1 0 KIAFRL CC(=O)N[C@@H](Cc1ccc(C(F)(F)P(=O)([O-])[O-])cc1)C(=O)N[C@H]1CCCCN(Cc2ccc(-c3ccccc3)cc2)C1=O ZINC000003964430 561691440 /nfs/dbraw/zinc/69/14/40/561691440.db2.gz LVZDQVATAQEMCX-NSOVKSMOSA-N -2 0 613.598 4.325 1 0 in-vivo KIAFRL Cc1ccccc1S(=O)(=O)N(Cc1ccc(C(=O)C(F)(F)P(=O)([O-])[O-])cc1)Cc1ccc(C(=O)C(F)(F)P(=O)([O-])[O-])cc1 ZINC000003990794 561693381 /nfs/dbraw/zinc/69/33/81/561693381.db2.gz YUTPZHSWVIEFTK-UHFFFAOYSA-N -4 0 667.463 4.293 1 0 KIAFRL CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@H]1CSCCN(CCCC2CCCCC2)C1=O ZINC000004425925 561694960 /nfs/dbraw/zinc/69/49/60/561694960.db2.gz KAQRGBZJVHHQQT-ZEQRLZLVSA-N -2 0 613.714 4.015 1 0 KIAFRL O=C([O-])[C@H](Cc1ccccc1)NC(=O)c1ccccc1-c1ccccc1C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000006717856 561703079 /nfs/dbraw/zinc/70/30/79/561703079.db2.gz YFHAWESYVSHYGR-NSOVKSMOSA-N -2 0 536.584 4.205 1 0 KIAFRL CC(C)(C)[C@H](NC(=O)OCCOP(=O)([O-])[O-])C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1 ZINC000006718134 561703100 /nfs/dbraw/zinc/70/31/00/561703100.db2.gz IJRNEIZWDUWVAW-FCHUYYIVSA-N -2 0 538.484 4.182 1 0 KIAFRL COc1ccc(C(=O)[O-])cc1[N-]S(=O)(=O)c1ccc(-c2ccc(S(=O)(=O)[N-]c3cc(C(=O)[O-])ccc3OC)cc2)cc1 ZINC000012403140 561710571 /nfs/dbraw/zinc/71/05/71/561710571.db2.gz VJJGEXZFXORONE-UHFFFAOYSA-N -4 0 612.638 4.369 1 0 KIAFRL CC1(C)CCC[C@]2(C)[C@H]3Cc4c(OS(=O)(=O)[O-])ccc(OS(=O)(=O)[O-])c4CO[C@]3(C)CC[C@@H]12 ZINC000013430315 561711696 /nfs/dbraw/zinc/71/16/96/561711696.db2.gz JYHJFPZEGSEEBE-YUVXSKOASA-N -2 0 504.623 4.124 1 0 KIAFRL CC(C)c1ccc(S(=O)(=O)[N-]C(=O)[C@H](c2c[nH]c3cc(C(=O)[O-])ccc32)c2ccc3c(c2)OCO3)cc1 ZINC000013436371 561712005 /nfs/dbraw/zinc/71/20/05/561712005.db2.gz SOCSMFJUOGUBKQ-VWLOTQADSA-N -2 0 520.563 4.355 1 0 KIAFRL CC(C)c1ccc(S(=O)(=O)[N-]C(=O)[C@@H](c2c[nH]c3cc(C(=O)[O-])ccc32)c2ccc3c(c2)OCO3)cc1 ZINC000013436374 561712003 /nfs/dbraw/zinc/71/20/03/561712003.db2.gz SOCSMFJUOGUBKQ-RUZDIDTESA-N -2 0 520.563 4.355 1 0 KIAFRL Cc1ccc(-c2ccc(CN3CCCC[C@H](NC(=O)c4ccc(OP(=O)([O-])[O-])cc4)C3=O)cc2)cc1 ZINC000013441009 561712595 /nfs/dbraw/zinc/71/25/95/561712595.db2.gz DRGDQAGNMHALQY-VWLOTQADSA-N -2 0 508.511 4.445 1 0 KIAFRL O=C([O-])c1ccc(C(=O)[N-]S(=O)(=O)c2ccc(-c3cc(Cl)c4ccc(Cl)cc4n3)cc2)cn1 ZINC000013450959 561713391 /nfs/dbraw/zinc/71/33/91/561713391.db2.gz BOBMZHMTVKAABR-UHFFFAOYSA-N -2 0 502.335 4.421 1 0 KIAFRL Cc1cc(C(=O)O[C@@H]2CCC[C@H]2NC(=O)c2ccc(O)cc2)cc(C)c1C(=O)c1c([O-])cccc1C(=O)[O-] ZINC000013474182 561714494 /nfs/dbraw/zinc/71/44/94/561714494.db2.gz CFVUHXVVZNXZMC-FYYLOGMGSA-N -2 0 517.534 4.152 1 0 KIAFRL O=C(Nc1ccccc1)c1cc(S(=O)(=O)[N-]c2nncn2-c2ccc(F)cc2)c([S-])cc1Cl ZINC000013533054 561717789 /nfs/dbraw/zinc/71/77/89/561717789.db2.gz PNOIMBLPSKUCFF-UHFFFAOYSA-N -2 0 503.968 4.402 1 0 KIAFRL O=C([O-])c1ccc(Oc2ccccc2NC(=O)c2cc(I)ccn2)cc1C(=O)[O-] ZINC000013587606 561720779 /nfs/dbraw/zinc/72/07/79/561720779.db2.gz WGCULUFWZAWYAM-UHFFFAOYSA-N -2 0 504.236 4.127 1 0 KIAFRL COc1ccc(C[C@H](C[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)NCCC(=O)[O-])C(=O)[O-])cc1OC ZINC000013741330 561726013 /nfs/dbraw/zinc/72/60/13/561726013.db2.gz GEUHHMCKIKPDTH-JWQCQUIFSA-N -2 0 519.594 4.454 1 0 KIAFRL O=C([O-])CCNC(=O)[C@H](Cc1ccc(-n2cccc2)cc1)C[C@@H](Cc1ccc(-n2cccc2)cc1)C(=O)[O-] ZINC000013741339 561726067 /nfs/dbraw/zinc/72/60/67/561726067.db2.gz LDMCLALOPJKZMK-JWQCQUIFSA-N -2 0 513.594 4.351 1 0 KIAFRL CCCCc1ncc(/C=C2\C(=O)[N-]C(=O)N2CCCC)n1Cc1ccc([N-]S(=O)(=O)C(F)(F)F)cc1 ZINC000013743380 561726464 /nfs/dbraw/zinc/72/64/64/561726464.db2.gz YBEVDQXWKKPKBI-CPNJWEJPSA-N -2 0 527.569 4.228 1 0 KIAFRL Cn1cnc(S(=O)(=O)[N-]c2cccc([C@H](c3c([O-])cc(CCc4ccccc4)oc3=O)C3CC3)c2)c1 ZINC000013756559 561727252 /nfs/dbraw/zinc/72/72/52/561727252.db2.gz OKNWBOKCZOFVKS-RUZDIDTESA-N -2 0 505.596 4.207 1 0 KIAFRL COC(=O)c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@@H]2CCC[C@H]2Cc2ccc(O)cc2)cc1O ZINC000013760685 561727631 /nfs/dbraw/zinc/72/76/31/561727631.db2.gz KSITVHDHIJKJBG-QMHKHESXSA-N -2 0 506.507 4.095 1 0 KIAFRL Cc1noc([N-]S(=O)(=O)c2ccsc2C(=O)Nc2c(C)cc(C)c(OCC(=O)[O-])c2C)c1Cl ZINC000013801616 561730564 /nfs/dbraw/zinc/73/05/64/561730564.db2.gz UMJRXGOWUIYQPG-UHFFFAOYSA-N -2 0 513.981 4.140 1 0 KIAFRL COc1cccc(CC[C@@H](N[C@@H](Cc2ccc3c(c2)oc2ccccc23)C(=O)[O-])[P@@](=O)([O-])O)c1OC ZINC000013805033 561731272 /nfs/dbraw/zinc/73/12/72/561731272.db2.gz GQBWOUUDJJTOJU-RDPSFJRHSA-N -2 0 513.483 4.325 1 0 KIAFRL COc1cccc(CC[C@H](N[C@@H](Cc2ccc3c(c2)oc2ccccc23)C(=O)[O-])[P@@](=O)([O-])O)c1OC ZINC000013805036 561731399 /nfs/dbraw/zinc/73/13/99/561731399.db2.gz GQBWOUUDJJTOJU-GBXCKJPGSA-N -2 0 513.483 4.325 1 0 KIAFRL COc1ccc(CC[C@@H](N[C@@H](Cc2ccc3c(c2)oc2ccccc23)C(=O)[O-])[P@@](=O)([O-])O)cc1OC ZINC000013805039 561731292 /nfs/dbraw/zinc/73/12/92/561731292.db2.gz ILIMJHCKHMQEFX-CPJSRVTESA-N -2 0 513.483 4.325 1 0 KIAFRL COc1ccc(CC[C@H](N[C@@H](Cc2ccc3c(c2)oc2ccccc23)C(=O)[O-])[P@@](=O)([O-])O)cc1OC ZINC000013805040 561731383 /nfs/dbraw/zinc/73/13/83/561731383.db2.gz ILIMJHCKHMQEFX-NBGIEHNGSA-N -2 0 513.483 4.325 1 0 KIAFRL CCCc1nc(-n2ccc(C(=O)[O-])c2C)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013832367 561733589 /nfs/dbraw/zinc/73/35/89/561733589.db2.gz KYLPTPDOGWTKLP-UHFFFAOYSA-N -2 0 511.542 4.227 1 0 KIAFRL CC(=O)N(Cc1ccc(C(=O)N[C@@H](CC(=O)[O-])C(=O)CSCc2ccccc2Cl)s1)Cc1ccc(O)c(C(=O)[O-])c1 ZINC000014942814 561740279 /nfs/dbraw/zinc/74/02/79/561740279.db2.gz LOAXHXWQPLWYQU-QFIPXVFZSA-N -2 0 619.117 4.430 1 0 KIAFRL CC(C)c1cc(Oc2c(Br)cc(CC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])cc2Br)ccc1O ZINC000014969109 561750506 /nfs/dbraw/zinc/75/05/06/561750506.db2.gz PVUIJHOHMVLYQT-INIZCTEOSA-N -2 0 559.207 4.420 1 0 KIAFRL CCCCCC[C@H](C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)[O-])n1cnc(NC(=O)c2ccccc2S(=O)(=O)[O-])c1 ZINC000025974692 561763380 /nfs/dbraw/zinc/76/33/80/561763380.db2.gz IUHDHHKZTBODFH-QTJGBDASSA-N -2 0 598.678 4.027 1 0 KIAFRL CCCCCC[C@@H](C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)[O-])n1cnc(NC(=O)c2ccccc2S(=O)(=O)[O-])c1 ZINC000025974701 561763426 /nfs/dbraw/zinc/76/34/26/561763426.db2.gz IUHDHHKZTBODFH-XWGVYQGASA-N -2 0 598.678 4.027 1 0 KIAFRL O=C([O-])CCCCCCCOc1ccc(NC(=O)C2=C([O-])CN(c3ccc(N4CCOCC4)cc3)C2=O)cc1 ZINC000026001870 561765404 /nfs/dbraw/zinc/76/54/04/561765404.db2.gz VAUAHCPPOSPALR-UHFFFAOYSA-N -2 0 537.613 4.125 1 0 KIAFRL O=[P@@]([O-])(O)[C@@H](Cc1cccc2cccnc21)N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nnn[n-]1 ZINC000026006048 561765542 /nfs/dbraw/zinc/76/55/42/561765542.db2.gz RZMPSTCSWYMNIQ-ZEQRLZLVSA-N -2 0 500.499 4.035 1 0 KIAFRL O=[P@@]([O-])(O)[C@H](Cc1cccc2cccnc21)N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nnn[n-]1 ZINC000026006053 561765612 /nfs/dbraw/zinc/76/56/12/561765612.db2.gz RZMPSTCSWYMNIQ-BJKOFHAPSA-N -2 0 500.499 4.035 1 0 KIAFRL CC(C)=CCC/C(C)=C/CC/C(C)=C/C[C@H](CC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)[O-])C(C)C)C(=O)[O-] ZINC000026184364 561772239 /nfs/dbraw/zinc/77/22/39/561772239.db2.gz DDNRHOSNBKFTHK-HHVWKOEMSA-N -2 0 621.816 4.120 1 0 KIAFRL CC(C)=CCC/C(C)=C/CC/C(C)=C/C[C@@H](CC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)[O-])C(C)C)C(=O)[O-] ZINC000026184370 561772258 /nfs/dbraw/zinc/77/22/58/561772258.db2.gz DDNRHOSNBKFTHK-LIDRZMHGSA-N -2 0 621.816 4.120 1 0 KIAFRL CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@@H]1CSCCN(CCCC2CCCCC2)C1=O ZINC000026250642 561774077 /nfs/dbraw/zinc/77/40/77/561774077.db2.gz KAQRGBZJVHHQQT-BJKOFHAPSA-N -2 0 613.714 4.015 1 0 KIAFRL CC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)c1nc(CCCC(C)C)no1 ZINC000026395365 561786777 /nfs/dbraw/zinc/78/67/77/561786777.db2.gz WSVMTCYZKIRZJP-UIOOFZCWSA-N -2 0 597.609 4.149 1 0 KIAFRL CCCCCCc1noc([C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(OP(=O)([O-])[O-])cc2)NC(C)=O)n1 ZINC000026397499 561787365 /nfs/dbraw/zinc/78/73/65/561787365.db2.gz PODOZVKOSGZSQE-UIOOFZCWSA-N -2 0 597.609 4.293 1 0 KIAFRL CC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)c1nc(CC2CCCCC2)no1 ZINC000026398550 561787772 /nfs/dbraw/zinc/78/77/72/561787772.db2.gz ZXYZPBCEERTGTD-SVBPBHIXSA-N -2 0 609.620 4.293 1 0 KIAFRL CCCCc1nc(SC)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)cc1 ZINC000026403331 561788887 /nfs/dbraw/zinc/78/88/87/561788887.db2.gz ZRZVOSUPONEGDW-UHFFFAOYSA-N -2 0 591.655 4.489 1 0 KIAFRL CCCCCCc1cnc([C@H](CC)NC(=O)[C@H](Cc2ccc(OP(=O)([O-])[O-])cc2)NC(C)=O)s1 ZINC000026474544 561790737 /nfs/dbraw/zinc/79/07/37/561790737.db2.gz PEIOFQRAYFTODH-SFTDATJTSA-N -2 0 511.581 4.052 1 0 KIAFRL O=C([O-])CCCCCCCCC(=O)Nc1ccc(/C=c2\[nH]c(=O)/c(=C/c3ccc(NC(=O)c4cccs4)cc3)[n-]c2=O)cc1 ZINC000026576615 561800465 /nfs/dbraw/zinc/80/04/65/561800465.db2.gz LHZYCCPYUXSIBC-AQPNWFMJSA-N -2 0 614.724 4.179 1 0 KIAFRL O=C([O-])c1cc(Br)ccc1NC(=O)CCCC(=O)Nc1ccc(Br)cc1C(=O)[O-] ZINC000026577176 561801040 /nfs/dbraw/zinc/80/10/40/561801040.db2.gz JVSZLRWEDCMENT-UHFFFAOYSA-N -2 0 528.153 4.356 1 0 KIAFRL Cc1cc(C(=O)O[C@@H]2CCC[C@@H]2NC(=O)c2ccc(O)cc2)cc(C)c1C(=O)c1c([O-])cccc1C(=O)[O-] ZINC000026577425 561801502 /nfs/dbraw/zinc/80/15/02/561801502.db2.gz CFVUHXVVZNXZMC-JTHBVZDNSA-N -2 0 517.534 4.152 1 0 KIAFRL Cc1cc(C(=O)O[C@H]2CCC[C@@H]2NC(=O)c2ccc(O)cc2)cc(C)c1C(=O)c1c([O-])cccc1C(=O)[O-] ZINC000026577426 561801568 /nfs/dbraw/zinc/80/15/68/561801568.db2.gz CFVUHXVVZNXZMC-GMAHTHKFSA-N -2 0 517.534 4.152 1 0 KIAFRL Cc1cc(C(=O)O[C@H]2CCC[C@H]2NC(=O)c2ccc(O)cc2)cc(C)c1C(=O)c1c([O-])cccc1C(=O)[O-] ZINC000026577427 561801540 /nfs/dbraw/zinc/80/15/40/561801540.db2.gz CFVUHXVVZNXZMC-GGAORHGYSA-N -2 0 517.534 4.152 1 0 KIAFRL O=C([O-])c1cc(I)ccc1NC(=O)CCCCC(=O)Nc1ccc(I)cc1C(=O)[O-] ZINC000026579708 561805112 /nfs/dbraw/zinc/80/51/12/561805112.db2.gz JXLXRTSVLZGABV-UHFFFAOYSA-N -2 0 636.180 4.430 1 0 KIAFRL O=C([O-])c1cccc(-c2ccc(C[C@H](NC(=O)[C@@H]3CCCN3S(=O)(=O)c3cc(Cl)cc(Cl)c3)C(=O)[O-])cc2)c1 ZINC000026649626 561808179 /nfs/dbraw/zinc/80/81/79/561808179.db2.gz KAGRGOJSNNEPTP-ZEQRLZLVSA-N -2 0 591.469 4.324 1 0 KIAFRL O=C([O-])c1ccccc1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)[O-])cc1 ZINC000026649632 561808175 /nfs/dbraw/zinc/80/81/75/561808175.db2.gz ZLSOUAKIYFWGAA-ZEQRLZLVSA-N -2 0 591.469 4.324 1 0 KIAFRL O=C([O-])c1cc(=O)c2c(OCC(COc3cccc4oc(C(=O)[O-])cc(=O)c34)Oc3nccc(-c4ccccn4)n3)cccc2o1 ZINC000026654456 561808956 /nfs/dbraw/zinc/80/89/56/561808956.db2.gz HDHFOSGYLSWSRB-UHFFFAOYSA-N -2 0 623.530 4.053 1 0 KIAFRL CCO[P@](=O)([O-])N[C@H](C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-])[C@@H](C)CC ZINC000026654895 561809184 /nfs/dbraw/zinc/80/91/84/561809184.db2.gz GBFZPAXVKZKGHP-SUFMYBPMSA-N -2 0 639.686 4.246 1 0 KIAFRL CCO[P@](=O)([O-])N[C@H](C(=O)N[C@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-])[C@@H](C)CC ZINC000026654905 561809119 /nfs/dbraw/zinc/80/91/19/561809119.db2.gz GBFZPAXVKZKGHP-UUAGDVGUSA-N -2 0 639.686 4.246 1 0 KIAFRL O=C([O-])[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)[NH2+]CP(=O)([O-])[O-] ZINC000026657105 561809573 /nfs/dbraw/zinc/80/95/73/561809573.db2.gz MAVHEVQROSUZGT-VMPREFPWSA-N -2 0 558.571 4.469 1 0 KIAFRL O=C([O-])CCc1cc(C(=O)c2cccc(C(=O)[O-])c2)ccc1OCCCCS(=O)(=O)c1ccccc1 ZINC000026715937 561814045 /nfs/dbraw/zinc/81/40/45/561814045.db2.gz VLFJXXAIDHNPKV-UHFFFAOYSA-N -2 0 510.564 4.266 1 0 KIAFRL C[C@H](NC(=O)CCc1ccc(OP(=O)([O-])[O-])cc1)c1nc(Cc2ccc(Cl)c(Cl)c2)no1 ZINC000026820603 561820990 /nfs/dbraw/zinc/82/09/90/561820990.db2.gz DGHKPNFJJGVFPD-LBPRGKRZSA-N -2 0 500.275 4.249 1 0 KIAFRL C[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)([O-])[O-])cc1)CS(=O)(=O)C(C)(C)C)c1nc(Cc2ccc(C(F)(F)F)cc2)no1 ZINC000026823144 561821443 /nfs/dbraw/zinc/82/14/43/561821443.db2.gz CITNZQIFUQASAB-QFBILLFUSA-N -2 0 633.582 4.400 1 0 KIAFRL Cc1ccc(-c2c([N-]S(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2ncc(C(=O)[O-])cn2)cc1 ZINC000027086407 561836264 /nfs/dbraw/zinc/83/62/64/561836264.db2.gz ZTMWRMDLWSYVBC-UHFFFAOYSA-N -2 0 563.636 4.496 1 0 KIAFRL O=C([O-])C[C@H](NC(=O)[C@@H](CCCCNS(=O)(=O)c1ccc(O)c(C(=O)[O-])c1)c1ccccc1)C(=O)CSCc1ccccc1Cl ZINC000027192316 561843728 /nfs/dbraw/zinc/84/37/28/561843728.db2.gz GFLRQFSYBSQZCX-OZXSUGGESA-N -2 0 677.197 4.438 1 0 KIAFRL O=C([O-])C[C@H](NC(=O)[C@H](CCCCNS(=O)(=O)c1ccc(O)c(C(=O)[O-])c1)c1ccccc1)C(=O)CSCc1ccccc1Cl ZINC000027192321 561843676 /nfs/dbraw/zinc/84/36/76/561843676.db2.gz GFLRQFSYBSQZCX-BVAGGSTKSA-N -2 0 677.197 4.438 1 0 KIAFRL CN(CCCC1CCCCC1)C(=O)[C@H](CCC(=O)[O-])NC(=O)Nc1cccc2cc(OP(=O)([O-])[O-])ccc21 ZINC000027200310 561845044 /nfs/dbraw/zinc/84/50/44/561845044.db2.gz JVBNLCVQNKJKIZ-QHCPKHFHSA-N -3 0 549.561 4.485 1 0 KIAFRL CN([C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)[O-])S(=O)(=O)c1ccccc1 ZINC000027300774 561848964 /nfs/dbraw/zinc/84/89/64/561848964.db2.gz KLRZAJNROFRNBT-DQEYMECFSA-N -2 0 623.511 4.238 1 0 KIAFRL O=C([O-])C(=O)c1ccc(OCc2cc(COc3ccc(C(=O)C(=O)[O-])cc3)cc(COc3ccc(C(=O)C(=O)[O-])cc3)c2)cc1 ZINC000027315499 561851442 /nfs/dbraw/zinc/85/14/42/561851442.db2.gz UCLLOWUBRGAMCO-UHFFFAOYSA-N -3 0 612.543 4.226 1 0 KIAFRL COc1ccc(CC(=O)N[C@@H](Cc2ccc(OP(=O)([O-])[O-])cc2)C(=O)N[C@@H](C)c2nc(Cc3ccc(C(F)(F)F)cc3)no2)cc1 ZINC000027327472 561853907 /nfs/dbraw/zinc/85/39/07/561853907.db2.gz LRGAHDOEHQSMEP-BVZFJXPGSA-N -2 0 662.558 4.307 1 0 KIAFRL C[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)([O-])[O-])cc1)NC(=O)Cc1ccccc1)c1nc(Cc2ccc(C(F)(F)F)cc2)no1 ZINC000027330293 561854774 /nfs/dbraw/zinc/85/47/74/561854774.db2.gz WTOJROANXLUZGX-UUOWRZLLSA-N -2 0 632.532 4.298 1 0 KIAFRL C[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)([O-])[O-])cc1)NC(=O)Cc1cccs1)c1nc(Cc2ccc(C(F)(F)F)cc2)no1 ZINC000027412555 561856569 /nfs/dbraw/zinc/85/65/69/561856569.db2.gz GHTIUIFUKDTBOM-AOMKIAJQSA-N -2 0 638.561 4.360 1 0 KIAFRL CCCCCC[C@H](C(=O)N1C[C@@H](Oc2ccc(C(C)(C)C(=O)[O-])cc2)C[C@H]1C(=O)[O-])n1cnc(NC(=O)c2ccccc2S(=O)(=O)[O-])c1 ZINC000027519187 561862903 /nfs/dbraw/zinc/86/29/03/561862903.db2.gz ZGBGXYBYHLRBLW-DMDYGQEQSA-N -3 0 684.768 4.389 1 0 KIAFRL CCCCCC[C@H](C(=O)N1C[C@@H](Oc2ccccc2OC)C[C@H]1C(=O)[O-])n1cnc(NC(=O)c2ccccc2S(=O)(=O)[O-])c1 ZINC000027519220 561863064 /nfs/dbraw/zinc/86/30/64/561863064.db2.gz NVXQCUNBQNCFCB-WWNPGLIZSA-N -2 0 628.704 4.035 1 0 KIAFRL CCCCCC[C@H](C(=O)N1C[C@@H](Oc2ccc(OC)c(OC)c2)C[C@H]1C(=O)[O-])n1cnc(NC(=O)c2ccccc2S(=O)(=O)[O-])c1 ZINC000027519973 561863452 /nfs/dbraw/zinc/86/34/52/561863452.db2.gz IINYOUCOONMXJW-QTJGBDASSA-N -2 0 658.730 4.044 1 0 KIAFRL CCCCCC[C@H](C(=O)N1C[C@@H](Oc2ccc(F)cc2)C[C@H]1C(=O)[O-])n1cnc(NC(=O)c2ccccc2S(=O)(=O)[O-])c1 ZINC000027520230 561863407 /nfs/dbraw/zinc/86/34/07/561863407.db2.gz FFMDGPBVOCOOFA-QTJGBDASSA-N -2 0 616.668 4.166 1 0 KIAFRL CCCCCC[C@H](C(=O)N1C[C@@H](Oc2ccc(C)cc2)C[C@H]1C(=O)[O-])n1cnc(NC(=O)c2ccccc2S(=O)(=O)[O-])c1 ZINC000027520428 561863533 /nfs/dbraw/zinc/86/35/33/561863533.db2.gz HIRQPVYIRFAHQU-CAOCKLPOSA-N -2 0 612.705 4.335 1 0 KIAFRL CCCCCC[C@H](C(=O)N1C[C@@H](Oc2ccc(OC)cc2)C[C@H]1C(=O)[O-])n1cnc(NC(=O)c2ccccc2S(=O)(=O)[O-])c1 ZINC000027520786 561863750 /nfs/dbraw/zinc/86/37/50/561863750.db2.gz UGDMASSAMNVOAC-CAOCKLPOSA-N -2 0 628.704 4.035 1 0 KIAFRL CCCCCC[C@H](C(=O)N1C[C@@H](Oc2cccc(OC)c2)C[C@H]1C(=O)[O-])n1cnc(NC(=O)c2ccccc2S(=O)(=O)[O-])c1 ZINC000027521841 561864172 /nfs/dbraw/zinc/86/41/72/561864172.db2.gz ZUHQSULWIWTXPU-CAOCKLPOSA-N -2 0 628.704 4.035 1 0 KIAFRL CCCCCC[C@H](C(=O)N1C[C@@H](Oc2ccc(CCC(=O)[O-])cc2)C[C@H]1C(=O)[O-])n1cnc(NC(=O)c2ccccc2S(=O)(=O)[O-])c1 ZINC000027523073 561864737 /nfs/dbraw/zinc/86/47/37/561864737.db2.gz LMBDRLMLSWFMLR-DMDYGQEQSA-N -3 0 670.741 4.044 1 0 KIAFRL CC(C)[C@H](NC(=O)C[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)[C@@H](O)c1ccccc1-c1ccccc1)C(=O)Nc1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC000027523732 561865185 /nfs/dbraw/zinc/86/51/85/561865185.db2.gz CHXMXMUUGTWIEN-MKJGCKHTSA-N -2 0 717.722 4.320 1 0 KIAFRL CC(C)[C@H](NC(=O)C[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)[C@H](O)c1ccccc1-c1ccccc1)C(=O)Nc1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC000027523733 561865224 /nfs/dbraw/zinc/86/52/24/561865224.db2.gz CHXMXMUUGTWIEN-IAXSHLOXSA-N -2 0 717.722 4.320 1 0 KIAFRL COc1ccc(CC[C@@H](N[C@@H](Cc2ccc3c(c2)oc2ccccc23)C(=O)[O-])[P@@](=O)([O-])O)c(OC)c1OC ZINC000027553240 561868590 /nfs/dbraw/zinc/86/85/90/561868590.db2.gz WXWIQYRTNUWHLL-RDPSFJRHSA-N -2 0 543.509 4.334 1 0 KIAFRL COc1ccc(CC[C@H](N[C@@H](Cc2ccc3c(c2)oc2ccccc23)C(=O)[O-])[P@@](=O)([O-])O)c(OC)c1OC ZINC000027553243 561868636 /nfs/dbraw/zinc/86/86/36/561868636.db2.gz WXWIQYRTNUWHLL-GBXCKJPGSA-N -2 0 543.509 4.334 1 0 KIAFRL O=C([O-])C[C@H](NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)[O-])c2)s1)C(=O)c1ncc(-c2c(Cl)cccc2Cl)o1 ZINC000027554882 561869222 /nfs/dbraw/zinc/86/92/22/561869222.db2.gz ACBRCEPZVPRKPJ-KRWDZBQOSA-N -2 0 668.489 4.048 1 0 KIAFRL COc1cc(CC[C@@H](N[C@@H](Cc2ccc3c(c2)oc2ccccc23)C(=O)[O-])[P@@](=O)([O-])O)cc(OC)c1OC ZINC000027556872 561869720 /nfs/dbraw/zinc/86/97/20/561869720.db2.gz SYDMWNRMRDIRAZ-CPJSRVTESA-N -2 0 543.509 4.334 1 0 KIAFRL COc1cc(CC[C@H](N[C@@H](Cc2ccc3c(c2)oc2ccccc23)C(=O)[O-])[P@@](=O)([O-])O)cc(OC)c1OC ZINC000027556874 561869742 /nfs/dbraw/zinc/86/97/42/561869742.db2.gz SYDMWNRMRDIRAZ-NBGIEHNGSA-N -2 0 543.509 4.334 1 0 KIAFRL COc1cc(OC)c(OC)cc1CC[C@@H](N[C@@H](Cc1ccc2c(c1)oc1ccccc12)C(=O)[O-])[P@@](=O)([O-])O ZINC000027557514 561869878 /nfs/dbraw/zinc/86/98/78/561869878.db2.gz HXXSMWWWHHNUDV-FNZWTVRRSA-N -2 0 543.509 4.334 1 0 KIAFRL COc1cc(OC)c(OC)cc1CC[C@H](N[C@@H](Cc1ccc2c(c1)oc1ccccc12)C(=O)[O-])[P@@](=O)([O-])O ZINC000027557516 561869863 /nfs/dbraw/zinc/86/98/63/561869863.db2.gz HXXSMWWWHHNUDV-RXFWQSSRSA-N -2 0 543.509 4.334 1 0 KIAFRL CCCCCNC(=O)[C@@H](Cc1ccc(OC(C(=O)[O-])C(=O)[O-])cc1)NC(=O)[C@H](Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)OC(C)(C)C ZINC000027703546 561878432 /nfs/dbraw/zinc/87/84/32/561878432.db2.gz XERIKFWILILGNS-IHLOFXLRSA-N -2 0 703.789 4.304 1 0 KIAFRL CCCCCNC(=O)[C@H](Cc1ccc(OC(C(=O)[O-])C(=O)[O-])cc1)NC(=O)[C@H](Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)OC(C)(C)C ZINC000027703549 561878415 /nfs/dbraw/zinc/87/84/15/561878415.db2.gz XERIKFWILILGNS-KYJUHHDHSA-N -2 0 703.789 4.304 1 0 KIAFRL CC(C)(C)OC(=O)N[C@@H](CCC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)C(F)(F)C(=O)Nc1cc2ccccc2c(C(=O)[O-])c1 ZINC000028001218 561894712 /nfs/dbraw/zinc/89/47/12/561894712.db2.gz ZVEKCCKXWHSPTF-KCHLEUMXSA-N -2 0 738.741 4.158 1 0 KIAFRL CC(C)(C)OC(=O)N[C@H](CCC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)C(F)(F)C(=O)Nc1cc2ccccc2c(C(=O)[O-])c1 ZINC000028001223 561894706 /nfs/dbraw/zinc/89/47/06/561894706.db2.gz ZVEKCCKXWHSPTF-PKTNWEFCSA-N -2 0 738.741 4.158 1 0 KIAFRL CC(C)(C)OC(=O)N[C@@H](CCC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)C(F)(F)C(=O)Nc1cc2ccccc2c(C(=O)[O-])c1 ZINC000028001228 561894717 /nfs/dbraw/zinc/89/47/17/561894717.db2.gz ZVEKCCKXWHSPTF-IARZGTGTSA-N -2 0 738.741 4.158 1 0 KIAFRL CC(C)(C)OC(=O)N[C@H](CCC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)C(F)(F)C(=O)Nc1cc2ccccc2c(C(=O)[O-])c1 ZINC000028001233 561894720 /nfs/dbraw/zinc/89/47/20/561894720.db2.gz ZVEKCCKXWHSPTF-FCEKVYKBSA-N -2 0 738.741 4.158 1 0 KIAFRL CCCCCNC(=O)[C@H](Cc1ccc(OCC(=O)[O-])c(C(=O)[O-])c1)NC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccc(C(F)(F)F)cc1 ZINC000028023030 561898844 /nfs/dbraw/zinc/89/88/44/561898844.db2.gz KGPIYJQSLQPNLD-NSOVKSMOSA-N -2 0 685.696 4.171 1 0 KIAFRL CCCCCNC(=O)[C@H](Cc1ccc(OC(C(=O)[O-])C(=O)[O-])cc1)NC(=O)[C@H](Cc1cccc2ccccc21)NC(=O)OC(C)(C)C ZINC000028086993 561899277 /nfs/dbraw/zinc/89/92/77/561899277.db2.gz BRBMQQICQUPLMM-NSOVKSMOSA-N -2 0 649.741 4.226 1 0 KIAFRL CCCCCNC(=O)[C@H](Cc1ccc(OC(C(=O)[O-])C(=O)[O-])cc1)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)OC(C)(C)C ZINC000028091648 561899903 /nfs/dbraw/zinc/89/99/03/561899903.db2.gz WFQDBOVALHKFBH-NSOVKSMOSA-N -2 0 649.741 4.226 1 0 KIAFRL CC(C)(c1nc(-c2ccccc2)c(C(=O)[O-])s1)c1c(Cl)cc(-n2ncc(=O)[n-]c2=O)cc1Cl ZINC000028093402 561900339 /nfs/dbraw/zinc/90/03/39/561900339.db2.gz TYIBCBODFNRMIE-UHFFFAOYSA-N -2 0 503.367 4.375 1 0 KIAFRL CC[C@@H](C)c1nc2c(=O)n(Cc3cccc(OP(=O)([O-])[O-])c3)nc(C)c2c2cc(-c3ccccc3)nn21 ZINC000028523908 561930619 /nfs/dbraw/zinc/93/06/19/561930619.db2.gz CJAFFWBKYUSVOB-MRXNPFEDSA-N -2 0 519.498 4.448 1 0 KIAFRL CC[C@H](C)c1nc2c(=O)n(Cc3cccc(OP(=O)([O-])[O-])c3)nc(C)c2c2cc(-c3ccccc3)nn21 ZINC000028523909 561930629 /nfs/dbraw/zinc/93/06/29/561930629.db2.gz CJAFFWBKYUSVOB-INIZCTEOSA-N -2 0 519.498 4.448 1 0 KIAFRL O=C([O-])COc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccc(C(F)(F)P(=O)([O-])[O-])cc2)cc1Cl ZINC000028526003 561931744 /nfs/dbraw/zinc/93/17/44/561931744.db2.gz BBSSZOUBSLKQBN-UHFFFAOYSA-N -3 0 575.910 4.422 1 0 KIAFRL Cc1cc(S(=O)(=O)N(Cc2ccccc2)Cc2ccc(C(F)(F)P(=O)([O-])[O-])cc2)ccc1OCC(=O)[O-] ZINC000028526650 561932188 /nfs/dbraw/zinc/93/21/88/561932188.db2.gz BHFXCWPDESVEHQ-UHFFFAOYSA-N -3 0 555.492 4.077 1 0 KIAFRL COc1cc(CN(Cc2ccc(-c3csnn3)cc2)S(=O)(=O)c2ccc(OCC(=O)[O-])cc2)ccc1C(F)(F)P(=O)([O-])[O-] ZINC000028527622 561932539 /nfs/dbraw/zinc/93/25/39/561932539.db2.gz NXLCBCPFILNDJW-UHFFFAOYSA-N -3 0 655.594 4.295 1 0 KIAFRL O=C([O-])COc1ccc(S(=O)(=O)N(Cc2ccc(-c3csnn3)cc2)Cc2ccc(C(F)(F)P(=O)([O-])[O-])cc2)cc1 ZINC000028527810 561932642 /nfs/dbraw/zinc/93/26/42/561932642.db2.gz FZKPYRVHIKXMTR-UHFFFAOYSA-N -3 0 625.568 4.287 1 0 KIAFRL O=C([O-])COc1ccc(S(=O)(=O)N(Cc2ccc(C(F)(F)P(=O)([O-])[O-])cc2)c2ccc(-c3csnn3)cc2)cc1 ZINC000028527812 561932681 /nfs/dbraw/zinc/93/26/81/561932681.db2.gz JRDQPXVMPURNFA-UHFFFAOYSA-N -3 0 611.541 4.291 1 0 KIAFRL O=C([O-])COc1c(F)cc(S(=O)(=O)N(Cc2ccccc2)Cc2ccc(C(F)(F)P(=O)([O-])[O-])cc2)cc1F ZINC000028527947 561932604 /nfs/dbraw/zinc/93/26/04/561932604.db2.gz KGOIRKMQHQOQMZ-UHFFFAOYSA-N -3 0 577.445 4.046 1 0 KIAFRL O=C([O-])COc1c(F)ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccc(C(F)(F)P(=O)([O-])[O-])cc2)c1F ZINC000028528659 561933348 /nfs/dbraw/zinc/93/33/48/561933348.db2.gz HAYLLDHMNIZOAB-UHFFFAOYSA-N -3 0 577.445 4.046 1 0 KIAFRL Cc1cc(S(=O)(=O)N(Cc2ccccc2)Cc2ccc(C(F)(F)P(=O)([O-])[O-])cc2)cc(C)c1OCC(=O)[O-] ZINC000028528900 561933460 /nfs/dbraw/zinc/93/34/60/561933460.db2.gz TUQYBZWITCEUSK-UHFFFAOYSA-N -3 0 569.519 4.385 1 0 KIAFRL CN(Cc1ccccc1)C(=O)CN(Cc1ccc(OCC(=O)[O-])cc1)Cc1ccc(C(F)(F)P(=O)([O-])[O-])cc1 ZINC000028528962 561933581 /nfs/dbraw/zinc/93/35/81/561933581.db2.gz BIPKVPVSZBSWAN-UHFFFAOYSA-N -3 0 562.506 4.038 1 0 KIAFRL CSCC[C@H](C(=O)[O-])N1CSC(=S)N(CCCCCCN2CN([C@@H](CCSC)C(=O)[O-])CSC2=S)C1 ZINC000028569648 561938352 /nfs/dbraw/zinc/93/83/52/561938352.db2.gz XFZIDFMMJROSJN-HDICACEKSA-N -2 0 614.972 4.061 1 0 KIAFRL CSCC[C@@H](C(=O)[O-])N1CSC(=S)N(CCCCCCN2CN([C@@H](CCSC)C(=O)[O-])CSC2=S)C1 ZINC000028569649 561938329 /nfs/dbraw/zinc/93/83/29/561938329.db2.gz XFZIDFMMJROSJN-ROUUACIJSA-N -2 0 614.972 4.061 1 0 KIAFRL O=C([O-])CCCCN1CSC(=S)N(CCCCCCN2CN(CCCCC(=O)[O-])CSC2=S)C1 ZINC000028570394 561938740 /nfs/dbraw/zinc/93/87/40/561938740.db2.gz WLRBHVWEUYYFGO-UHFFFAOYSA-N -2 0 550.838 4.158 1 0 KIAFRL CC(C)CCn1c2ccccc2nc1Cn1c2ccccc2n(Cc2ccc(P(=O)([O-])[O-])cc2)c1=O ZINC000028570467 561938769 /nfs/dbraw/zinc/93/87/69/561938769.db2.gz KEQZAGWWPFUXQZ-UHFFFAOYSA-N -2 0 504.527 4.098 1 0 KIAFRL O=C([O-])COc1c(Br)c(-c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)sc1C(=O)[O-] ZINC000028711532 561951938 /nfs/dbraw/zinc/95/19/38/561951938.db2.gz KEBYYFHCFUZJPG-UHFFFAOYSA-N -2 0 530.349 4.279 1 0 KIAFRL Cc1c(OCC(=O)[O-])c(C(=O)[O-])sc1-c1cccc(NC2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1 ZINC000028711545 561951964 /nfs/dbraw/zinc/95/19/64/561951964.db2.gz MKMFFQCFDPIEQU-UHFFFAOYSA-N -2 0 544.651 4.291 1 0 KIAFRL Nc1ccccc1CS(=O)(=O)N1CCC(Nc2cccc(-c3sc(C(=O)[O-])c(OCC(=O)[O-])c3Br)c2)CC1 ZINC000028711558 561952067 /nfs/dbraw/zinc/95/20/67/561952067.db2.gz FGSXDTAUWKYQDX-UHFFFAOYSA-N -2 0 624.535 4.328 1 0 KIAFRL CS(=O)(=O)Nc1ccccc1CS(=O)(=O)N1CCC(Nc2cccc(-c3sc(C(=O)[O-])c(OCC(=O)[O-])c3Br)c2)CC1 ZINC000028711563 561952044 /nfs/dbraw/zinc/95/20/44/561952044.db2.gz KCHARSDIPZLYSD-UHFFFAOYSA-N -2 0 702.627 4.117 1 0 KIAFRL C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3C[C@H](OS(=O)(=O)[O-])[C@]12C ZINC000028713627 561954113 /nfs/dbraw/zinc/95/41/13/561954113.db2.gz BYHNMIVTBIJJFZ-LLQZFEROSA-N -3 0 552.708 4.132 1 0 endogenous,in-man KIAFRL CC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@H]1CCCCN(Cc2ccc(-c3ccc(Cl)cc3)cc2)C1=O ZINC000028756136 561956021 /nfs/dbraw/zinc/95/60/21/561956021.db2.gz QBVGFKJJSLXDTN-NSOVKSMOSA-N -2 0 614.035 4.223 1 0 KIAFRL O=C(N[C@H]1CSCCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O)c1ccc(OP(=O)([O-])[O-])cc1 ZINC000028758967 561957481 /nfs/dbraw/zinc/95/74/81/561957481.db2.gz NUZVLQPZRULNQH-KRWDZBQOSA-N -2 0 572.420 4.070 1 0 KIAFRL O=C([O-])CC[C@@H](NC(=O)[C@@H](Cc1ccccc1)C[P@](=O)([O-])[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)[O-] ZINC000028760189 561957852 /nfs/dbraw/zinc/95/78/52/561957852.db2.gz ZVNMEPDFTYGXFJ-OYUWMTPXSA-N -3 0 610.600 4.045 1 0 KIAFRL O=C([O-])CC[C@H](NC(=O)[C@@H](Cc1ccccc1)C[P@](=O)([O-])[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)[O-] ZINC000028760191 561957861 /nfs/dbraw/zinc/95/78/61/561957861.db2.gz ZVNMEPDFTYGXFJ-GMQQYTKMSA-N -3 0 610.600 4.045 1 0 KIAFRL O=C([O-])CC[C@@H](NC(=O)[C@H](Cc1ccccc1)C[P@](=O)([O-])[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)[O-] ZINC000028760193 561957821 /nfs/dbraw/zinc/95/78/21/561957821.db2.gz ZVNMEPDFTYGXFJ-ZONZVBGPSA-N -3 0 610.600 4.045 1 0 KIAFRL O=C([O-])CC[C@H](NC(=O)[C@H](Cc1ccccc1)C[P@](=O)([O-])[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)[O-] ZINC000028760194 561957854 /nfs/dbraw/zinc/95/78/54/561957854.db2.gz ZVNMEPDFTYGXFJ-KWXIBIRDSA-N -3 0 610.600 4.045 1 0 KIAFRL O=C([O-])CCNC(=O)[C@@H](Cc1ccccc1)C[P@](=O)([O-])[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 ZINC000028760434 561957843 /nfs/dbraw/zinc/95/78/43/561957843.db2.gz ZXQUHVRIMPPGIY-IZZNHLLZSA-N -2 0 552.564 4.202 1 0 KIAFRL O=C([O-])CCNC(=O)[C@H](Cc1ccccc1)C[P@](=O)([O-])[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 ZINC000028760436 561957911 /nfs/dbraw/zinc/95/79/11/561957911.db2.gz ZXQUHVRIMPPGIY-CLJLJLNGSA-N -2 0 552.564 4.202 1 0 KIAFRL C[C@H](NC(=O)[C@@H](Cc1ccccc1)C[P@](=O)([O-])[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)[O-] ZINC000028760942 561958008 /nfs/dbraw/zinc/95/80/08/561958008.db2.gz WTLVZPORKGWOHD-OUIFVKKZSA-N -2 0 552.564 4.200 1 0 KIAFRL C[C@H](NC(=O)[C@H](Cc1ccccc1)C[P@](=O)([O-])[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)[O-] ZINC000028760946 561957993 /nfs/dbraw/zinc/95/79/93/561957993.db2.gz WTLVZPORKGWOHD-RMUDUWAUSA-N -2 0 552.564 4.200 1 0 KIAFRL O=C([O-])[C@@H](Cc1c[nH]cn1)NC(=O)[C@@H](Cc1ccccc1)C[P@](=O)([O-])[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 ZINC000028762124 561958309 /nfs/dbraw/zinc/95/83/09/561958309.db2.gz OSYGUMDOKIEOQI-WIIGKZCBSA-N -2 0 618.627 4.146 1 0 KIAFRL O=C([O-])[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](Cc1ccccc1)C[P@](=O)([O-])[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 ZINC000028762126 561958333 /nfs/dbraw/zinc/95/83/33/561958333.db2.gz OSYGUMDOKIEOQI-PIZZNKLWSA-N -2 0 618.627 4.146 1 0 KIAFRL O=C([O-])[C@@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)C[P@](=O)([O-])[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 ZINC000028762128 561958289 /nfs/dbraw/zinc/95/82/89/561958289.db2.gz OSYGUMDOKIEOQI-CRXYYGHGSA-N -2 0 618.627 4.146 1 0 KIAFRL O=C([O-])[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)C[P@](=O)([O-])[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 ZINC000028762130 561958437 /nfs/dbraw/zinc/95/84/37/561958437.db2.gz OSYGUMDOKIEOQI-XNFLFYSQSA-N -2 0 618.627 4.146 1 0 KIAFRL CC(C)c1cc(Oc2c(Br)cc(CC(=O)N[C@H](CC(=O)[O-])C(=O)[O-])cc2Br)ccc1O ZINC000028823713 561968345 /nfs/dbraw/zinc/96/83/45/561968345.db2.gz PVUIJHOHMVLYQT-MRXNPFEDSA-N -2 0 559.207 4.420 1 0 KIAFRL COC(=O)N[C@H](C(=O)NCCCC[C@@H](COP(=O)([O-])[O-])N(CC(C)C)S(=O)(=O)c1ccc(N)cc1)C(c1ccccc1)c1ccccc1 ZINC000028967255 561985225 /nfs/dbraw/zinc/98/52/25/561985225.db2.gz KHASNRBNVBIREH-IZEXYCQBSA-N -2 0 704.783 4.237 1 0 KIAFRL Cc1cc(C[C@@H](NS(=O)(=O)c2cccc(F)c2)c2nc(CCCOc3cccc(O)c3C(=O)[O-])c[nH]2)ccc1[C@@H]1CC(=O)[N-]S1(=O)=O ZINC000028978141 561987680 /nfs/dbraw/zinc/98/76/80/561987680.db2.gz WUAJBSMXLMEQGE-SQHAQQRYSA-N -2 0 686.740 4.266 1 0 KIAFRL Cc1cc(C[C@H](NS(=O)(=O)c2cccc(F)c2)c2nc(CCCOc3cccc(O)c3C(=O)[O-])c[nH]2)ccc1[C@@H]1CC(=O)[N-]S1(=O)=O ZINC000028978148 561987665 /nfs/dbraw/zinc/98/76/65/561987665.db2.gz WUAJBSMXLMEQGE-IGKIAQTJSA-N -2 0 686.740 4.266 1 0 KIAFRL Cc1cc(C[C@@H](NS(=O)(=O)c2cccc(F)c2)c2nc(CCCOc3cccc(O)c3C(=O)[O-])c[nH]2)ccc1[C@H]1CC(=O)[N-]S1(=O)=O ZINC000028978154 561987745 /nfs/dbraw/zinc/98/77/45/561987745.db2.gz WUAJBSMXLMEQGE-SHQCIBLASA-N -2 0 686.740 4.266 1 0 KIAFRL Cc1cc(C[C@H](NS(=O)(=O)c2cccc(F)c2)c2nc(CCCOc3cccc(O)c3C(=O)[O-])c[nH]2)ccc1[C@H]1CC(=O)[N-]S1(=O)=O ZINC000028978160 561987713 /nfs/dbraw/zinc/98/77/13/561987713.db2.gz WUAJBSMXLMEQGE-RPLLCQBOSA-N -2 0 686.740 4.266 1 0 KIAFRL O=C([O-])c1cc(Cl)c(C(=O)N[C@@H](Cc2ccc(N3CCN(c4ccccc4)CC3)cc2)C(=O)[O-])c(Cl)c1 ZINC000028978850 561988044 /nfs/dbraw/zinc/98/80/44/561988044.db2.gz HGUWOMZELHHUQV-QHCPKHFHSA-N -2 0 542.419 4.444 1 0 KIAFRL O=C(NCCNC(=O)c1cc(Br)c([O-])c(Br)c1)c1cc(Br)c([O-])c(Br)c1 ZINC000029051121 561994418 /nfs/dbraw/zinc/99/44/18/561994418.db2.gz SRRSGUYSCCUFOJ-UHFFFAOYSA-N -2 0 615.898 4.308 1 0 KIAFRL O=C([O-])COc1ccc(S(=O)(=O)N(Cc2ccc(SCC(=O)[O-])cc2)Cc2ccc(-c3csnn3)cc2)cc1 ZINC000029051174 561994353 /nfs/dbraw/zinc/99/43/53/561994353.db2.gz ZXIYHAFTLFYFCE-UHFFFAOYSA-N -2 0 585.685 4.236 1 0 KIAFRL O=C([O-])COc1ccc(S(=O)(=O)N(Cc2ccc(-c3csnn3)cc2)Cc2ccc(OCC(=O)[O-])c(Br)c2)cc1 ZINC000029051368 561994351 /nfs/dbraw/zinc/99/43/51/561994351.db2.gz FNXJJNZVUSKRFS-UHFFFAOYSA-N -2 0 648.513 4.286 1 0 KIAFRL O=C([O-])COc1ccc(S(=O)(=O)N(Cc2ccc(-c3csnn3)cc2)Cc2ccc(OCC(=O)[O-])c(Cl)c2)cc1 ZINC000029051471 561994412 /nfs/dbraw/zinc/99/44/12/561994412.db2.gz HCDMWDVAEHNIGN-UHFFFAOYSA-N -2 0 604.062 4.176 1 0 KIAFRL O=C([O-])COc1ccc(S(=O)(=O)N(Cc2ccc(-c3csnn3)cc2)Cc2cccc(OC(F)(F)C(=O)[O-])c2)cc1 ZINC000029051589 561994504 /nfs/dbraw/zinc/99/45/04/561994504.db2.gz FJCJWNOGFIKCJZ-UHFFFAOYSA-N -2 0 605.597 4.116 1 0 KIAFRL C[C@@H](C(=O)[O-])c1ccc(CN(Cc2ccc(-c3csnn3)cc2)S(=O)(=O)c2ccc(OCC(=O)[O-])cc2)cc1 ZINC000029051721 561994493 /nfs/dbraw/zinc/99/44/93/561994493.db2.gz WYKMXPHUERDQRB-GOSISDBHSA-N -2 0 567.645 4.248 1 0 KIAFRL C[C@H](C(=O)[O-])c1ccc(CN(Cc2ccc(-c3csnn3)cc2)S(=O)(=O)c2ccc(OCC(=O)[O-])cc2)cc1 ZINC000029051725 561994463 /nfs/dbraw/zinc/99/44/63/561994463.db2.gz WYKMXPHUERDQRB-SFHVURJKSA-N -2 0 567.645 4.248 1 0 KIAFRL O=C([O-])COc1ccc(S(=O)(=O)N(Cc2ccc(OC(F)(F)C(=O)[O-])cc2)Cc2ccc(-c3csnn3)cc2)cc1 ZINC000029051739 561994465 /nfs/dbraw/zinc/99/44/65/561994465.db2.gz TZGFQIOLSPMTTF-UHFFFAOYSA-N -2 0 605.597 4.116 1 0 KIAFRL COc1cc(CN(Cc2ccc(-c3csnn3)cc2)S(=O)(=O)c2ccc(OCC(=O)[O-])cc2)ccc1OC(F)(F)C(=O)[O-] ZINC000029051867 561994497 /nfs/dbraw/zinc/99/44/97/561994497.db2.gz HGUGBGGKVGHROV-UHFFFAOYSA-N -2 0 635.623 4.124 1 0 KIAFRL O=C([O-])COc1ccc(S(=O)(=O)N(Cc2ccc(-c3csnn3)cc2)Cc2ccc(C(F)(F)C(=O)[O-])cc2)cc1 ZINC000029052132 561994607 /nfs/dbraw/zinc/99/46/07/561994607.db2.gz GHBROPCSLNANSG-UHFFFAOYSA-N -2 0 589.598 4.236 1 0 KIAFRL O=C([O-])[C@@H](O)CN(Cc1ccc2c(c1)Cc1ccccc1-2)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)[O-] ZINC000029128274 562000717 /nfs/dbraw/zinc/00/07/17/562000717.db2.gz LDTBYYZCQGQWMK-NSOVKSMOSA-N -2 0 524.573 4.064 1 0 KIAFRL C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](OCCCO[P@@](=O)([O-])N[C@@H](CCC(=O)[O-])C(=O)[O-])CC[C@@]43C)[C@@H]1CCC2=O ZINC000029130647 562002722 /nfs/dbraw/zinc/00/27/22/562002722.db2.gz NPCAXXIIQXAAOH-WGDHFLKDSA-N -3 0 557.621 4.398 1 0 KIAFRL COc1ccc(Cc2c(=O)c3ccccc3n(Cc3cc4c(cc3Cl)OCO4)c2C(=O)[O-])c(OCC(=O)[O-])c1 ZINC000029251010 562011258 /nfs/dbraw/zinc/01/12/58/562011258.db2.gz JMRQHOISVPUHFV-UHFFFAOYSA-N -2 0 551.935 4.193 1 0 KIAFRL O=C([O-])c1ccc(COC(=O)c2cccc(CC(=O)N3C(=O)[C@@H](Cc4ccccc4)[C@H]3C(=O)OCc3ccc(C(=O)[O-])cc3)c2)cc1 ZINC000029252576 562011319 /nfs/dbraw/zinc/01/13/19/562011319.db2.gz DNTYMFGGQBFDPF-SMCANUKXSA-N -2 0 635.625 4.322 1 0 KIAFRL CCCS(=O)(=O)c1cc(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)[O-])ncc1C(=O)[O-] ZINC000029341746 562015343 /nfs/dbraw/zinc/01/53/43/562015343.db2.gz XCLDXSMMDXCIPV-SFHVURJKSA-N -2 0 581.434 4.025 1 0 KIAFRL CCCS(=O)(=O)c1cc(N[C@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)[O-])ncc1C(=O)[O-] ZINC000029341749 562015353 /nfs/dbraw/zinc/01/53/53/562015353.db2.gz XCLDXSMMDXCIPV-GOSISDBHSA-N -2 0 581.434 4.025 1 0 KIAFRL O=C([O-])CC/C=C\C[C@@H]1CO[C@H](COc2cc(C(=O)[O-])ccc2OCCn2ccnc2)O[C@@H]1c1ccccc1O ZINC000029343831 562015820 /nfs/dbraw/zinc/01/58/20/562015820.db2.gz CHZKTNLUUNIFCP-CMOVNVCKSA-N -2 0 552.580 4.286 1 0 KIAFRL CC[C@H](C)C[C@H](C)/C=C/C(=O)O[C@H](CC(=O)OCCC[C@@H](OC(=O)C(F)(F)F)[C@H](C)Cc1ccccc1)C(=O)O[C@@H](C(=O)[O-])[C@@H](O)C(=O)[O-] ZINC000029347811 562016613 /nfs/dbraw/zinc/01/66/13/562016613.db2.gz AIYICJDFWJCLBH-VOBUFRDSSA-N -2 0 704.688 4.035 1 0 KIAFRL O=C([O-])c1cn(C2CC2)c2cc(N3CCN(C/C=C/CN4CCN(c5cc6c(cc5F)c(=O)c(C(=O)[O-])cn6C5CC5)CC4)CC3)c(F)cc2c1=O ZINC000029413622 562022382 /nfs/dbraw/zinc/02/23/82/562022382.db2.gz LHORDUCABNWJRZ-OWOJBTEDSA-N -2 0 714.770 4.161 1 0 KIAFRL O=C([O-])CCNC(=O)[C@@H](Cc1ccc(-n2cccc2)cc1)C[C@@H](Cc1ccc(-n2cccc2)cc1)C(=O)[O-] ZINC000029415327 562022787 /nfs/dbraw/zinc/02/27/87/562022787.db2.gz LDMCLALOPJKZMK-LOSJGSFVSA-N -2 0 513.594 4.351 1 0 KIAFRL O=C([O-])CCNC(=O)[C@H](Cc1ccc(-n2cccc2)cc1)C[C@H](Cc1ccc(-n2cccc2)cc1)C(=O)[O-] ZINC000029415331 562022769 /nfs/dbraw/zinc/02/27/69/562022769.db2.gz LDMCLALOPJKZMK-RPBOFIJWSA-N -2 0 513.594 4.351 1 0 KIAFRL O=C([O-])CCNC(=O)[C@@H](Cc1ccc(-n2cccc2)cc1)C[C@H](Cc1ccc(-n2cccc2)cc1)C(=O)[O-] ZINC000029415334 562022763 /nfs/dbraw/zinc/02/27/63/562022763.db2.gz LDMCLALOPJKZMK-DQEYMECFSA-N -2 0 513.594 4.351 1 0 KIAFRL COC(=O)c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@@H]2CCC[C@@H]2Cc2ccc(O)cc2)cc1O ZINC000029469449 562025208 /nfs/dbraw/zinc/02/52/08/562025208.db2.gz KSITVHDHIJKJBG-WAIKUNEKSA-N -2 0 506.507 4.095 1 0 KIAFRL COC(=O)c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@H]2CCC[C@@H]2Cc2ccc(O)cc2)cc1O ZINC000029469452 562025134 /nfs/dbraw/zinc/02/51/34/562025134.db2.gz KSITVHDHIJKJBG-MWTRTKDXSA-N -2 0 506.507 4.095 1 0 KIAFRL COC(=O)c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@H]2CCC[C@H]2Cc2ccc(O)cc2)cc1O ZINC000029469455 562025164 /nfs/dbraw/zinc/02/51/64/562025164.db2.gz KSITVHDHIJKJBG-HJPURHCSSA-N -2 0 506.507 4.095 1 0 KIAFRL CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccc(OP(=O)([O-])[O-])cc1)NC(=O)c1ccccc1 ZINC000029546159 562029830 /nfs/dbraw/zinc/02/98/30/562029830.db2.gz LILVUPGYEJGKAZ-SVBPBHIXSA-N -3 0 633.679 4.058 1 0 KIAFRL CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccc(OP(=O)([O-])[O-])cc1)NC(=O)c1ccc(OC)cc1 ZINC000029554737 562031814 /nfs/dbraw/zinc/03/18/14/562031814.db2.gz OBWXSHCXWMRBHI-NSOVKSMOSA-N -3 0 663.705 4.066 1 0 KIAFRL CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccc(OP(=O)([O-])[O-])cc1)NC(=O)Nc1ccc(OC)cc1 ZINC000029556587 562032202 /nfs/dbraw/zinc/03/22/02/562032202.db2.gz UBXZAQJRMUNQCM-NSOVKSMOSA-N -3 0 678.720 4.458 1 0 KIAFRL CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccc(OP(=O)([O-])[O-])cc1)NC(=O)CCc1ccc(O)cc1 ZINC000029556783 562032336 /nfs/dbraw/zinc/03/23/36/562032336.db2.gz ZBQFKVUFDXEEQW-VMPREFPWSA-N -3 0 677.732 4.082 1 0 KIAFRL CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccc(OP(=O)([O-])[O-])cc1)NC(=O)CCc1ccccc1 ZINC000029562317 562033525 /nfs/dbraw/zinc/03/35/25/562033525.db2.gz ODOAABFMSINLCP-VMPREFPWSA-N -3 0 661.733 4.377 1 0 KIAFRL O=C1OC(c2ccc(OS(=O)(=O)[O-])cc2)(c2ccc(OS(=O)(=O)[O-])cc2)c2c1c(Br)ccc2Br ZINC000031706473 562036378 /nfs/dbraw/zinc/03/63/78/562036378.db2.gz AANIYWVYGNJWIU-UHFFFAOYSA-N -2 0 636.248 4.037 1 0 KIAFRL C=CC1=C(C)[C@H](CC2=N/C(=C/c3[nH]c(C[C@H]4NC(=O)C(C)=C4CC)c(C)c3CCC(=O)[O-])C(CCC(=O)[O-])=C2C)NC1=O ZINC000032789742 571744171 /nfs/dbraw/zinc/74/41/71/571744171.db2.gz DOKCNDVEPDZOJQ-QEGVEPJLSA-N -2 0 588.705 4.476 1 0 endogenous,in-man KIAFRL C=CC1=C(C)[C@H](CC2=N/C(=C/c3[nH]c(C[C@@H]4NC(=O)C(C)=C4CC)c(C)c3CCC(=O)[O-])C(CCC(=O)[O-])=C2C)NC1=O ZINC000032789745 571744188 /nfs/dbraw/zinc/74/41/88/571744188.db2.gz DOKCNDVEPDZOJQ-UYMYUHGCSA-N -2 0 588.705 4.476 1 0 endogenous,in-man KIAFRL CCCCc1ncc(/C=C2/C(=O)[N-]C(=O)N2CCCC)n1Cc1ccc([N-]S(=O)(=O)C(F)(F)F)cc1 ZINC000036222414 562051661 /nfs/dbraw/zinc/05/16/61/562051661.db2.gz YBEVDQXWKKPKBI-UYRXBGFRSA-N -2 0 527.569 4.228 1 0 KIAFRL CC(=O)S[C@@H](CCCCC(=O)N(C)CCOc1ccc(C[C@H]2SC(=O)[N-]C2=O)cc1)CCSC(=O)CCC(=O)[O-] ZINC000036757842 562061396 /nfs/dbraw/zinc/06/13/96/562061396.db2.gz IFEKJEWXDCPADZ-FCHUYYIVSA-N -2 0 612.792 4.141 1 0 KIAFRL CC(=O)S[C@H](CCCCC(=O)N(C)CCOc1ccc(C[C@H]2SC(=O)[N-]C2=O)cc1)CCSC(=O)CCC(=O)[O-] ZINC000036757843 562061328 /nfs/dbraw/zinc/06/13/28/562061328.db2.gz IFEKJEWXDCPADZ-FGZHOGPDSA-N -2 0 612.792 4.141 1 0 KIAFRL CC(=O)S[C@@H](CCCCC(=O)N(C)CCOc1ccc(C[C@@H]2SC(=O)[N-]C2=O)cc1)CCSC(=O)CCC(=O)[O-] ZINC000036757844 562061268 /nfs/dbraw/zinc/06/12/68/562061268.db2.gz IFEKJEWXDCPADZ-VXKWHMMOSA-N -2 0 612.792 4.141 1 0 KIAFRL CC(=O)S[C@H](CCCCC(=O)N(C)CCOc1ccc(C[C@@H]2SC(=O)[N-]C2=O)cc1)CCSC(=O)CCC(=O)[O-] ZINC000036757845 562061359 /nfs/dbraw/zinc/06/13/59/562061359.db2.gz IFEKJEWXDCPADZ-YADHBBJMSA-N -2 0 612.792 4.141 1 0 KIAFRL CC(C)C[C@H]1c2c([O-])c(C=O)c(O)c(C=O)c2O[C@@H](c2c([O-])c(C=O)c(O)c(C=O)c2[O-])[C@@H]1C(C)C ZINC000038804347 562072339 /nfs/dbraw/zinc/07/23/39/562072339.db2.gz PHQDMQGEKNBIPF-RAFFTOIBSA-N -3 0 500.500 4.000 1 0 in-vivo KIAFRL C=CC1=C(C)[C@@H](CC2=N/C(=C/c3[nH]c(C[C@H]4NC(=O)C(C)=C4CC)c(C)c3CCC(=O)[O-])C(CCC(=O)[O-])=C2C)NC1=O ZINC000040164450 571756238 /nfs/dbraw/zinc/75/62/38/571756238.db2.gz DOKCNDVEPDZOJQ-PXQXBSAQSA-N -2 0 588.705 4.476 1 0 endogenous,in-man KIAFRL C=CC1=C(C)[C@@H](CC2=N/C(=C/c3[nH]c(C[C@@H]4NC(=O)C(C)=C4CC)c(C)c3CCC(=O)[O-])C(CCC(=O)[O-])=C2C)NC1=O ZINC000040164451 571756157 /nfs/dbraw/zinc/75/61/57/571756157.db2.gz DOKCNDVEPDZOJQ-YYVBKQGDSA-N -2 0 588.705 4.476 1 0 endogenous,in-man KIAFRL O=C([O-])CCC(=O)c1ccc2c(c1)C(=Cc1cccc(C=C3C(=O)Nc4ccc(C(=O)CCC(=O)[O-])cc43)n1)C(=O)N2 ZINC000042803110 562087973 /nfs/dbraw/zinc/08/79/73/562087973.db2.gz DQKXSNASVTUXEY-HOFJZWJUSA-N -2 0 565.538 4.162 1 0 KIAFRL O=C([O-])[C@H](Cc1ccccc1)NC(=O)c1ccc(Br)cc1[N-]S(=O)(=O)c1cc2ccccc2[nH]1 ZINC000043543911 562649542 /nfs/dbraw/zinc/64/95/42/562649542.db2.gz YZZLWBIXJFGRRP-NRFANRHFSA-N -2 0 542.411 4.157 1 0 KIAFRL O=C([O-])CCNC(=O)c1ccc(CN(C(=O)Nc2ccc(OC(F)(F)F)cc2)C2CCC(C(=O)[O-])CC2)cc1 ZINC000044053188 562651949 /nfs/dbraw/zinc/65/19/49/562651949.db2.gz JUDSTNIBNWZLHN-UHFFFAOYSA-N -2 0 551.518 4.467 1 0 KIAFRL CCO[P@](=O)([O-])N[C@H](C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)[O-])[C@@H](C)CC ZINC000044247310 562652711 /nfs/dbraw/zinc/65/27/11/562652711.db2.gz GBFZPAXVKZKGHP-SCXJKOOSSA-N -2 0 639.686 4.246 1 0 KIAFRL CCO[P@](=O)([O-])N[C@H](C(=O)N[C@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)[O-])[C@@H](C)CC ZINC000044247312 562652702 /nfs/dbraw/zinc/65/27/02/562652702.db2.gz GBFZPAXVKZKGHP-NPHRAETBSA-N -2 0 639.686 4.246 1 0 KIAFRL Cc1cccc(Cl)c1NC(=O)Nc1cc2ccccc2cc1C(=O)N[C@H](C(=O)[O-])N1CCC[C@H]1C(=O)[O-] ZINC000044360443 562655576 /nfs/dbraw/zinc/65/55/76/562655576.db2.gz KOOWVEPCPSFSNF-UNMCSNQZSA-N -2 0 524.961 4.135 1 0 KIAFRL O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cc2nc(-c3ccoc3)c(C3CCCCC3)c(=O)n2[n-]1 ZINC000045322204 562661129 /nfs/dbraw/zinc/66/11/29/562661129.db2.gz QHSWHNMOCFTQCG-QFIPXVFZSA-N -2 0 513.554 4.237 1 0 KIAFRL CC(=O)c1c([O-])c(C(C)=O)c(O)c(C(c2c(O)c(C(C)=O)c([O-])c(C(C)=O)c2O)C2CCCCC2)c1[O-] ZINC000045356419 562661914 /nfs/dbraw/zinc/66/19/14/562661914.db2.gz UOVQWIWUPCLIGY-UHFFFAOYSA-N -3 0 514.527 4.443 1 0 KIAFRL O=C([O-])[C@H](Cc1ccc(F)c(Br)c1)NC(=O)c1ccc(Cl)cc1[N-]S(=O)(=O)c1cccc2nccnc21 ZINC000049679260 562668792 /nfs/dbraw/zinc/66/87/92/562668792.db2.gz RAYLDYGVHMTPSI-FQEVSTJZSA-N -2 0 607.845 4.411 1 0 KIAFRL O=C([O-])c1ccc(O)c(-c2nc(C(=S)NCCOCCOCCNC(=S)c3csc(-c4cc(C(=O)[O-])ccc4O)n3)cs2)c1 ZINC000049746042 562674193 /nfs/dbraw/zinc/67/41/93/562674193.db2.gz MROIFMKFGCYLNK-UHFFFAOYSA-N -2 0 674.804 4.005 1 0 KIAFRL CC(=O)c1c([O-])c(C(C)=O)c(O)c(C(CCc2ccccc2)c2c(O)c(C(C)=O)c([O-])c(C(C)=O)c2O)c1[O-] ZINC000049757492 562676069 /nfs/dbraw/zinc/67/60/69/562676069.db2.gz KXSSUUBMIQITJK-UHFFFAOYSA-N -3 0 536.533 4.495 1 0 KIAFRL C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(C(=O)[O-])[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O ZINC000049771658 562678241 /nfs/dbraw/zinc/67/82/41/562678241.db2.gz FYGSMJAMPMZYFS-LQXQUUHISA-N -2 0 518.691 4.240 1 0 KIAFRL Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O)OCOP(=O)([O-])[O-] ZINC000049833382 562687747 /nfs/dbraw/zinc/68/77/47/562687747.db2.gz YNPMKIYQUHHBBF-TUCRWICHSA-N -2 0 738.819 4.419 1 0 KIAFRL CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](COCc2ccccc2)[C@@H](O)CC(=O)N[C@H](C(=O)Nc2cc(C(=O)[O-])cc(C(=O)[O-])c2)C(C)C)c1 ZINC000049841112 562688023 /nfs/dbraw/zinc/68/80/23/562688023.db2.gz JKLSCCHJYLRBOA-HSRBSRBISA-N -2 0 732.831 4.191 1 0 KIAFRL O=C([O-])CCC(=O)N1C[C@@H](C(=O)[O-])Oc2c(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)cccc21 ZINC000059624568 562702055 /nfs/dbraw/zinc/70/20/55/562702055.db2.gz XXFIWZPRMVGKBH-VWLOTQADSA-N -2 0 546.576 4.384 1 0 KIAFRL O=C([O-])CCC(=O)N1C[C@H](C(=O)[O-])Oc2c(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)cccc21 ZINC000059624571 562702039 /nfs/dbraw/zinc/70/20/39/562702039.db2.gz XXFIWZPRMVGKBH-RUZDIDTESA-N -2 0 546.576 4.384 1 0 KIAFRL O=C([O-])CCCN1C[C@@H](C(=O)[O-])Oc2c(NC(=O)c3ccc(OCCCc4ccccc4)cc3)cccc21 ZINC000059624927 562702049 /nfs/dbraw/zinc/70/20/49/562702049.db2.gz DOZMGZVZFNWUJS-VWLOTQADSA-N -2 0 518.566 4.467 1 0 KIAFRL O=C([O-])CCCN1C[C@H](C(=O)[O-])Oc2c(NC(=O)c3ccc(OCCCc4ccccc4)cc3)cccc21 ZINC000059624931 562702042 /nfs/dbraw/zinc/70/20/42/562702042.db2.gz DOZMGZVZFNWUJS-RUZDIDTESA-N -2 0 518.566 4.467 1 0 KIAFRL O=C([O-])CCCN1C[C@@H](C(=O)[O-])Oc2c(NC(=O)c3ccc(OCCCOc4ccccc4)cc3)cccc21 ZINC000059625636 562702098 /nfs/dbraw/zinc/70/20/98/562702098.db2.gz QJLULXIBQDCMAN-VWLOTQADSA-N -2 0 534.565 4.304 1 0 KIAFRL O=C([O-])CCCN1C[C@H](C(=O)[O-])Oc2c(NC(=O)c3ccc(OCCCOc4ccccc4)cc3)cccc21 ZINC000059625642 562702097 /nfs/dbraw/zinc/70/20/97/562702097.db2.gz QJLULXIBQDCMAN-RUZDIDTESA-N -2 0 534.565 4.304 1 0 KIAFRL CCc1cc2c(cc1Cn1c3ccc(OCOC)cc3c(=O)c(Cc3cccc(C(=O)[O-])c3)c1C(=O)[O-])OCO2 ZINC000064513681 562706491 /nfs/dbraw/zinc/70/64/91/562706491.db2.gz GNUKWUWFLYQCGT-UHFFFAOYSA-N -2 0 545.544 4.311 1 0 KIAFRL CCc1cc2c(cc1Cn1c3ccc(O)cc3c(=O)c(Cc3cccc(C(=O)[O-])c3)c1C(=O)[O-])OCO2 ZINC000064527159 562706844 /nfs/dbraw/zinc/70/68/44/562706844.db2.gz FFJSPULNDJGPKT-UHFFFAOYSA-N -2 0 501.491 4.034 1 0 in-vivo KIAFRL CCc1cc2c(cc1Cn1c3ccc(OCCCO)cc3c(=O)c(Cc3cccc(C(=O)[O-])c3)c1C(=O)[O-])OCO2 ZINC000064527553 562707038 /nfs/dbraw/zinc/70/70/38/562707038.db2.gz LKDZAJCVVWLFTK-UHFFFAOYSA-N -2 0 559.571 4.089 1 0 KIAFRL Cc1c2[nH]c(c1CCC(=O)[O-])Cc1[nH]c(c(CCC(=O)[O-])c1C)Cc1[nH]c(c(CC(=O)[O-])c1C)Cc1[nH]c(c(C)c1CC(=O)[O-])C2 ZINC000066079434 562710604 /nfs/dbraw/zinc/71/06/04/562710604.db2.gz YFCFNVLSLXWESP-UHFFFAOYSA-N -4 0 632.714 4.198 1 0 KIAFRL CC(C)CCC[C@@H](COS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4[C@H](O)[C@H](OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3C(=O)C[C@]12C ZINC000066112594 562712053 /nfs/dbraw/zinc/71/20/53/562712053.db2.gz IRZRSMJTOPRXSY-XERLJAAISA-N -2 0 594.789 4.245 1 0 KIAFRL C[C@H](CO)[C@@H](C)CC[C@@H](COS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4[C@H](O)[C@H](OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C ZINC000066113960 562712289 /nfs/dbraw/zinc/71/22/89/562712289.db2.gz DCFYYSZSBIZGTF-NZEVVLFLSA-N -2 0 610.832 4.284 1 0 KIAFRL Cc1cc(OCCOCCOCC[P@@](=O)([O-])O)ccc1CCc1cnc2c(N)nc3cc(CCC(=O)[O-])ccc3c2c1 ZINC000068250617 562716286 /nfs/dbraw/zinc/71/62/86/562716286.db2.gz FEMXQTNILSJYNG-UHFFFAOYSA-N -2 0 597.605 4.066 1 0 KIAFRL C[C@@]1(CO)[C@@H](O)[C@@H](O)C[C@]2(C)[C@H]3CC=C4[C@H]5C[C@@](C)(C(=O)[O-])CC[C@]5(C(=O)[O-])CC[C@@]4(C)[C@]3(C)CC[C@H]12 ZINC000069481916 560078446 /nfs/dbraw/zinc/07/84/46/560078446.db2.gz OWODMVTTWPVWQA-KDYJPHJXSA-N -2 0 518.691 4.242 1 0 biogenic,in-vitro KIAFRL CC(=O)N[C@@H](CCO[C@H](C)C/C=C/CC[C@@H](O)C/C=C/C=C/C=C/C=C/C=C/C=C/c1cc([O-])c(CC[C@H]([NH3+])C(=O)[O-])c(=O)o1)C(=O)[O-] ZINC000072120589 562724105 /nfs/dbraw/zinc/72/41/05/562724105.db2.gz NHHXOQXQYBQILS-RBVSEJCNSA-N -2 0 668.784 4.346 1 0 KIAFRL Cc1c(C)c2c(c(C)c1OC(=O)CCC(=O)[O-])CC[C@](C)(COc1ccc(C[C@H]3SC(=O)[N-]C3=O)cc1)O2 ZINC000073296095 562737687 /nfs/dbraw/zinc/73/76/87/562737687.db2.gz ZFKRHQZBTDTJNE-LYZGTLIUSA-N -2 0 541.622 4.439 1 0 KIAFRL Cc1c(C)c2c(c(C)c1OC(=O)CCC(=O)[O-])CC[C@@](C)(COc1ccc(C[C@H]3SC(=O)[N-]C3=O)cc1)O2 ZINC000073296097 562737693 /nfs/dbraw/zinc/73/76/93/562737693.db2.gz ZFKRHQZBTDTJNE-PIKZIKFNSA-N -2 0 541.622 4.439 1 0 KIAFRL Cc1c(C)c2c(c(C)c1OC(=O)CCC(=O)[O-])CC[C@](C)(COc1ccc(C[C@@H]3SC(=O)[N-]C3=O)cc1)O2 ZINC000073296098 562737706 /nfs/dbraw/zinc/73/77/06/562737706.db2.gz ZFKRHQZBTDTJNE-RBTNQOKQSA-N -2 0 541.622 4.439 1 0 KIAFRL Cc1c(C)c2c(c(C)c1OC(=O)CCC(=O)[O-])CC[C@@](C)(COc1ccc(C[C@@H]3SC(=O)[N-]C3=O)cc1)O2 ZINC000073296101 562737704 /nfs/dbraw/zinc/73/77/04/562737704.db2.gz ZFKRHQZBTDTJNE-KMRXNPHXSA-N -2 0 541.622 4.439 1 0 KIAFRL C=CC1=C(C)/C(=C/C2=N/C(=C/c3[nH]c(C[C@H]4NC(=O)[C@@H](C)/C4=C\C)c(C)c3CCC(=O)[O-])C(CC(=O)[O-])=C2C)NC1=O ZINC000073315652 562738062 /nfs/dbraw/zinc/73/80/62/562738062.db2.gz NFFMLNZTNZKQFS-PSRLVFDKSA-N -2 0 572.662 4.067 1 0 KIAFRL C=CC1=C(C)/C(=C/C2=N/C(=C/c3[nH]c(C[C@H]4NC(=O)[C@H](C)/C4=C\C)c(C)c3CCC(=O)[O-])C(CC(=O)[O-])=C2C)NC1=O ZINC000073315654 562738042 /nfs/dbraw/zinc/73/80/42/562738042.db2.gz NFFMLNZTNZKQFS-XHVJKDTESA-N -2 0 572.662 4.067 1 0 KIAFRL C=CC1=C(C)/C(=C/C2=N/C(=C/c3[nH]c(C[C@@H]4NC(=O)[C@@H](C)/C4=C\C)c(C)c3CCC(=O)[O-])C(CC(=O)[O-])=C2C)NC1=O ZINC000073315655 562738082 /nfs/dbraw/zinc/73/80/82/562738082.db2.gz NFFMLNZTNZKQFS-VNKBBKMMSA-N -2 0 572.662 4.067 1 0 KIAFRL C=CC1=C(C)/C(=C/C2=N/C(=C/c3[nH]c(C[C@@H]4NC(=O)[C@H](C)/C4=C\C)c(C)c3CCC(=O)[O-])C(CC(=O)[O-])=C2C)NC1=O ZINC000073315657 562738070 /nfs/dbraw/zinc/73/80/70/562738070.db2.gz NFFMLNZTNZKQFS-OQPXZOPESA-N -2 0 572.662 4.067 1 0 KIAFRL O=S(=O)([N-]c1nc([N-]S(=O)(=O)c2ccc(Cl)cc2)nc(-c2ccc3c(c2)OCO3)n1)c1ccc(Cl)cc1 ZINC000082158069 562741024 /nfs/dbraw/zinc/74/10/24/562741024.db2.gz AFUWPEOWPXLCKP-UHFFFAOYSA-N -2 0 580.431 4.176 1 0 KIAFRL Cc1cc(CN(Cc2ccc(-c3csnn3)cc2)S(=O)(=O)c2ccc(OCC(=O)[O-])cc2)ccc1[C@@H]1CC(=O)[N-]S1(=O)=O ZINC000082170185 562741440 /nfs/dbraw/zinc/74/14/40/562741440.db2.gz HKIBENAIIHSVCC-SANMLTNESA-N -2 0 642.737 4.099 1 0 KIAFRL Cc1cc(CN(Cc2ccc(-c3csnn3)cc2)S(=O)(=O)c2ccc(OCC(=O)[O-])cc2)ccc1[C@H]1CC(=O)[N-]S1(=O)=O ZINC000082170188 562741438 /nfs/dbraw/zinc/74/14/38/562741438.db2.gz HKIBENAIIHSVCC-AREMUKBSSA-N -2 0 642.737 4.099 1 0 KIAFRL C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C ZINC000084386171 562742883 /nfs/dbraw/zinc/74/28/83/562742883.db2.gz HSNPMXROZIQAQD-QFNOFIFHSA-N -2 0 563.779 4.254 1 0 KIAFRL O=[P@@]([O-])(O)[C@H](Cc1cccc2cccnc21)N[C@H](Cc1ccc(-c2ccccc2)cc1)c1nnn[n-]1 ZINC000084403450 562742991 /nfs/dbraw/zinc/74/29/91/562742991.db2.gz RZMPSTCSWYMNIQ-DNQXCXABSA-N -2 0 500.499 4.035 1 0 KIAFRL O=[P@@]([O-])(O)[C@@H](Cc1cccc2cccnc21)N[C@H](Cc1ccc(-c2ccccc2)cc1)c1nnn[n-]1 ZINC000084403451 562742965 /nfs/dbraw/zinc/74/29/65/562742965.db2.gz RZMPSTCSWYMNIQ-RPWUZVMVSA-N -2 0 500.499 4.035 1 0 KIAFRL CC[C@@H](C)C[C@@H](C)/C=C(/C=C(C)\C=C\C=C\C=C\C=C\C=C\c1cc([O-])c([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(=O)o1)C(=O)[O-] ZINC000084635059 562746054 /nfs/dbraw/zinc/74/60/54/562746054.db2.gz YQULWNMZEPTDEC-OQTNOIJDSA-N -2 0 612.716 4.128 1 0 KIAFRL CC[C@H](C)C[C@@H](C)/C=C(/C=C(C)\C=C\C=C\C=C\C=C\C=C\c1cc([O-])c([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(=O)o1)C(=O)[O-] ZINC000084635061 562746049 /nfs/dbraw/zinc/74/60/49/562746049.db2.gz YQULWNMZEPTDEC-ZYBFJVSGSA-N -2 0 612.716 4.128 1 0 KIAFRL CC[C@@H](C)C[C@H](C)/C=C(/C=C(C)\C=C\C=C\C=C\C=C\C=C\c1cc([O-])c([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(=O)o1)C(=O)[O-] ZINC000084635063 562746057 /nfs/dbraw/zinc/74/60/57/562746057.db2.gz YQULWNMZEPTDEC-SNGWBSHDSA-N -2 0 612.716 4.128 1 0 KIAFRL CC[C@H](C)C[C@H](C)/C=C(/C=C(C)\C=C\C=C\C=C\C=C\C=C\c1cc([O-])c([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(=O)o1)C(=O)[O-] ZINC000084635065 562746051 /nfs/dbraw/zinc/74/60/51/562746051.db2.gz YQULWNMZEPTDEC-MBPJRJDISA-N -2 0 612.716 4.128 1 0 KIAFRL CC[C@@H](C)C[C@@H](C)/C=C(/C=C(C)/C=C/C=C/C=C/C=C/C=C/c1cc([O-])c([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(=O)o1)C(=O)[O-] ZINC000084635066 562746014 /nfs/dbraw/zinc/74/60/14/562746014.db2.gz YQULWNMZEPTDEC-URDSBJPQSA-N -2 0 612.716 4.128 1 0 KIAFRL CC[C@H](C)C[C@@H](C)/C=C(/C=C(C)/C=C/C=C/C=C/C=C/C=C/c1cc([O-])c([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(=O)o1)C(=O)[O-] ZINC000084635068 562746017 /nfs/dbraw/zinc/74/60/17/562746017.db2.gz YQULWNMZEPTDEC-XSEMTVHZSA-N -2 0 612.716 4.128 1 0 KIAFRL CC[C@@H](C)C[C@H](C)/C=C(/C=C(C)/C=C/C=C/C=C/C=C/C=C/c1cc([O-])c([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(=O)o1)C(=O)[O-] ZINC000084635070 562746029 /nfs/dbraw/zinc/74/60/29/562746029.db2.gz YQULWNMZEPTDEC-XISCUNJOSA-N -2 0 612.716 4.128 1 0 KIAFRL CC[C@H](C)C[C@H](C)/C=C(/C=C(C)/C=C/C=C/C=C/C=C/C=C/c1cc([O-])c([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(=O)o1)C(=O)[O-] ZINC000084635071 562746037 /nfs/dbraw/zinc/74/60/37/562746037.db2.gz YQULWNMZEPTDEC-XIUVKZSCSA-N -2 0 612.716 4.128 1 0 KIAFRL O=C([O-])CCC(=O)Nc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])cc1OCCc1c[nH]c2ccccc12 ZINC000084653434 562746868 /nfs/dbraw/zinc/74/68/68/562746868.db2.gz TYEOEIZRJXAVRY-MHZLTWQESA-N -2 0 582.613 4.500 1 0 KIAFRL COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cc(OC)c(OC)c(C(=O)[O-])c2)c2cccc(OCC(=O)[O-])c2)cc1OC ZINC000084687389 562748908 /nfs/dbraw/zinc/74/89/08/562748908.db2.gz HCKFJMRJMYTGKD-RRPNLBNLSA-N -2 0 701.747 4.343 1 0 KIAFRL CC(/C=C/C=C1/N(CCS(=O)(=O)[O-])c2ccc(S(=O)(=O)[O-])cc2C1(C)C)=C\C=C\C1=[N+](CCS(=O)(=O)[O-])c2ccc(S(=O)(=O)[O-])cc2C1(C)C ZINC000085537050 562753164 /nfs/dbraw/zinc/75/31/64/562753164.db2.gz WKWHOLCUESSZIQ-UHFFFAOYSA-O -3 0 771.934 4.072 1 0 in-man KIAFRL COc1cc(/C=C/C(=O)[O-])cc(-c2cc(/C=C(\Oc3ccc(/C=C/C(=O)[O-])cc3OC)C(=O)[O-])cc(OC)c2O)c1O ZINC000086004010 571793436 /nfs/dbraw/zinc/79/34/36/571793436.db2.gz PIXLMMCJKULCET-VVYRROKUSA-N -3 0 578.526 4.491 1 0 endogenous,in-man KIAFRL NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1cc(-c2ccc(-c3cccc(Cl)c3)cc2)no1)C[P@](=O)([O-])c1ccc(Br)cc1 ZINC000095540503 562755778 /nfs/dbraw/zinc/75/57/78/562755778.db2.gz PTUCPHGSAFOJAU-MGONOCMRSA-N -3 0 818.014 4.364 1 0 in-vitro KIAFRL O=C([O-])CCNc1nc(Cc2nnc(SCSc3nnc(Cc4csc(NCCC(=O)[O-])n4)n3NC(=O)c3ccccc3)n2NC(=O)c2ccccc2)cs1 ZINC000095543823 562757463 /nfs/dbraw/zinc/75/74/63/562757463.db2.gz WXCWFXZRNNEICZ-UHFFFAOYSA-N -2 0 820.965 4.347 1 0 KIAFRL COc1ccc(CNc2nc(NC[C@H](C)OC(=O)CCC(=O)[O-])nc3c(NCc4ccc(OC)c(OC)c4)nc(NC[C@H](C)OC(=O)CCC(=O)[O-])nc23)cc1OC ZINC000095547934 562758997 /nfs/dbraw/zinc/75/89/97/562758997.db2.gz YZTTWYCIVAHJGQ-VXKWHMMOSA-N -2 0 808.846 4.095 1 0 KIAFRL O=C(CCCCCCCCC(=O)Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c21)Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c21 ZINC000095547963 562759036 /nfs/dbraw/zinc/75/90/36/562759036.db2.gz PMWGUADUDDZGSJ-UHFFFAOYSA-N -4 0 804.852 4.089 1 0 KIAFRL O=c1c2ccccc2nc(-c2ccc(OS(=O)(=O)[O-])cc2)n1CCCCCn1cc(Cn2c(=O)c3ccccc3nc2-c2ccc(OS(=O)(=O)[O-])cc2)nn1 ZINC000095581020 562772069 /nfs/dbraw/zinc/77/20/69/562772069.db2.gz SUJSKPRKWODNFZ-UHFFFAOYSA-N -2 0 785.817 4.314 1 0 KIAFRL O=c1c2ccccc2nc(-c2ccc(OS(=O)(=O)[O-])cc2)n1CCCCCn1nncc1Cn1c(=O)c2ccccc2nc1-c1ccc(OS(=O)(=O)[O-])cc1 ZINC000095585125 562773500 /nfs/dbraw/zinc/77/35/00/562773500.db2.gz DUVZIIPUDYAHAB-UHFFFAOYSA-N -2 0 785.817 4.314 1 0 KIAFRL COc1ccc([C@H]2[C@H](c3cccs3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1OP(=O)([O-])[O-] ZINC000095589555 562774961 /nfs/dbraw/zinc/77/49/61/562774961.db2.gz PUAHMNVFICCSBJ-SFTDATJTSA-N -2 0 521.484 4.126 1 0 KIAFRL CC(C)CCOc1ccc(C[C@H](NC(=O)[C@@H](/C=C/CCCCCCC(=O)Cc2ccccn2)[C@@](O)(CC(=O)[O-])C(=O)[O-])C(=O)[O-])cc1 ZINC000095593065 562776097 /nfs/dbraw/zinc/77/60/97/562776097.db2.gz IYMVBLKOSQTICQ-XVDZKNPLSA-N -3 0 654.757 4.234 1 0 KIAFRL CCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](Cc1ccc(OCCC(C)C)cc1)C(=O)[O-])[C@@](O)(CC(=O)[O-])C(=O)[O-] ZINC000095597369 562777198 /nfs/dbraw/zinc/77/71/98/562777198.db2.gz IPIWQYMQOHFHHN-ONBQOVKNSA-N -3 0 605.725 4.396 1 0 KIAFRL O=C([O-])c1ccc(C(=O)Nc2ccc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4nccs4)cc3)cc2)cc1 ZINC000095605800 562781706 /nfs/dbraw/zinc/78/17/06/562781706.db2.gz GORPEPQGNOSGTJ-UHFFFAOYSA-N -2 0 522.564 4.147 1 0 KIAFRL CCCCCNC(=O)[C@@H](Cc1ccc(OC(C(=O)[O-])C(=O)[O-])cc1)NC(=O)[C@H](COc1ccc(Cc2cc(Cl)ccc2Cl)cc1)NC(=O)CCC(=O)[O-] ZINC000095612043 562785204 /nfs/dbraw/zinc/78/52/04/562785204.db2.gz VUVKGPPUIXECDG-IHLOFXLRSA-N -3 0 774.651 4.263 1 0 KIAFRL CCCCCNC(=O)[C@H](Cc1ccc(OC(C(=O)[O-])C(=O)[O-])cc1)NC(=O)[C@H](COc1ccc(Cc2cc(Cl)ccc2Cl)cc1)NC(=O)CCC(=O)[O-] ZINC000095612044 562785211 /nfs/dbraw/zinc/78/52/11/562785211.db2.gz VUVKGPPUIXECDG-KYJUHHDHSA-N -3 0 774.651 4.263 1 0 KIAFRL CC(C)CO[C@@H]1CC[C@H](N(C)CC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])[C@@H](COC(=O)CCC2c3ccccc3-c3ccccc32)O1 ZINC000095612645 562785719 /nfs/dbraw/zinc/78/57/19/562785719.db2.gz HBEXWOJSANWCOZ-MWLDIWNGSA-N -2 0 757.881 4.372 1 0 KIAFRL CC(C)c1ccc(S(=O)(=O)[N-]C(=O)[C@H](c2cn(C)c3cc(C(=O)[O-])ccc23)c2ccc3c(c2)OCO3)cc1 ZINC000095613495 562786348 /nfs/dbraw/zinc/78/63/48/562786348.db2.gz SLRYYNVJPOWHGW-SANMLTNESA-N -2 0 534.590 4.366 1 0 KIAFRL CC(C)c1ccc(S(=O)(=O)[N-]C(=O)[C@@H](c2cn(C)c3cc(C(=O)[O-])ccc23)c2ccc3c(c2)OCO3)cc1 ZINC000095613496 562786349 /nfs/dbraw/zinc/78/63/49/562786349.db2.gz SLRYYNVJPOWHGW-AREMUKBSSA-N -2 0 534.590 4.366 1 0 KIAFRL COc1c(N2CCN(C(=O)CC(C)(C)c3cc([P@](=O)([O-])C[P@@](=O)([O-])O)ccc3OC(=O)C(C)C)[C@H](C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c21 ZINC000095615084 562787073 /nfs/dbraw/zinc/78/70/73/562787073.db2.gz SFBHDVOTPAJNHK-HXUWFJFHSA-N -3 0 779.692 4.180 1 0 KIAFRL COc1c(N2CCN(C(=O)CC(C)(C)c3cc([P@](=O)([O-])C[P@@](=O)([O-])O)ccc3OC(=O)C(C)C)[C@@H](C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c21 ZINC000095615085 562787069 /nfs/dbraw/zinc/78/70/69/562787069.db2.gz SFBHDVOTPAJNHK-FQEVSTJZSA-N -3 0 779.692 4.180 1 0 KIAFRL CC(=O)O[C@H](CCC[C@]12O[C@](C(=O)[O-])([C@H](OC(=O)CC/C=C/[C@H](C)CCCc3ccccc3)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@H](C)Cc1ccccc1 ZINC000095615753 562787491 /nfs/dbraw/zinc/78/74/91/562787491.db2.gz KQMNJFMTGHRJHM-ZFSXNWTMSA-N -3 0 754.826 4.084 1 0 in-vivo KIAFRL CC(=O)O[C@@H]1CC(C[C@]23CC[C@H](O2)C(C)(C)C3=O)=C(C(=O)[O-])C2=CC[C@@](C)([C@H](C)C[C@H](O)/C=C(\C)C(=O)[O-])[C@@]21C ZINC000095619582 571798910 /nfs/dbraw/zinc/79/89/10/571798910.db2.gz RMMQUGYNWLQNHP-YELRAYEVSA-N -2 0 558.668 4.381 1 0 endogenous,in-man KIAFRL CC1(C)C(=O)CC[C@]2(C)[C@H]3CC=C4[C@H](CC[C@@]5(C(=O)[O-])CC[C@@H](C(=O)[O-])[C@@](C)(O)[C@@H]45)[C@]3(C)CC(=O)[C@H]12 ZINC000095910717 291829750 /nfs/dbraw/zinc/82/97/50/291829750.db2.gz SYUSCNJPCSQFSK-QLVHUQRKSA-N -2 0 500.632 4.266 1 0 biogenic,in-vitro KIAFRL C[C@@]1(CO)[C@@H](O)[C@@H](O)C[C@]2(C)[C@H]3CC=C4[C@@H]5C[C@@](C)(C(=O)[O-])CC[C@]5(C(=O)[O-])CC[C@@]4(C)[C@]3(C)CC[C@H]12 ZINC000095912514 560057138 /nfs/dbraw/zinc/05/71/38/560057138.db2.gz OWODMVTTWPVWQA-XGMQHYQKSA-N -2 0 518.691 4.242 1 0 biogenic,in-vitro KIAFRL CCc1cc(CN(C(C)=O)C(=O)NCCCCOc2cccc(O)c2C(=O)OC)ccc1N(C(=O)C(=O)[O-])c1ccccc1C(=O)[O-] ZINC000096258593 562792927 /nfs/dbraw/zinc/79/29/27/562792927.db2.gz FIIWBWXTPJUZGG-UHFFFAOYSA-N -2 0 649.653 4.106 1 0 KIAFRL O=C(N[C@@H](COP(=O)([O-])[O-])CN1CCC[C@H]1C(=O)NCCc1c[nH]c2ccccc12)OCC1c2ccccc2-c2ccccc21 ZINC000096273552 562794578 /nfs/dbraw/zinc/79/45/78/562794578.db2.gz NWLYVIUSPJRFAH-IPBJYNAHSA-N -2 0 632.654 4.308 1 0 KIAFRL CCC(CC)(c1ccc(C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])n1C)c1ccc(OCC(=O)C(C)(C)C)c(C)c1 ZINC000096285610 562795885 /nfs/dbraw/zinc/79/58/85/562795885.db2.gz BLMYLSYQAWKDES-IBGZPJMESA-N -2 0 514.619 4.091 1 0 KIAFRL CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](COCc2cc(F)cc(F)c2)[C@@H](O)CC(=O)N[C@H](C(=O)Nc2cc(C(=O)[O-])cc(C(=O)[O-])c2)C(C)C)c1 ZINC000096302123 562796302 /nfs/dbraw/zinc/79/63/02/562796302.db2.gz AHYSZUNTRRMUOZ-HSRBSRBISA-N -2 0 768.811 4.469 1 0 KIAFRL CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(C(=O)[O-])[C@@H]5CC[C@]43C)[C@@H]2[C@@H]1O ZINC000096903104 562797824 /nfs/dbraw/zinc/79/78/24/562797824.db2.gz BBJQJXRZAZWPBL-SOTYDYGCSA-N -2 0 518.691 4.240 1 0 KIAFRL CC(C)[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCC(=O)[O-])P(=O)(Oc1ccccc1)Oc1ccccc1 ZINC000096924014 562802231 /nfs/dbraw/zinc/80/22/31/562802231.db2.gz ZYUNRBOWNVQCQJ-ZEVJAHDQSA-N -2 0 649.634 4.153 1 0 KIAFRL CC(C)[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)OC(C)(C)C)C(=O)N[C@H](CCC(=O)[O-])P(=O)(Oc1ccccc1)Oc1ccccc1 ZINC000096924015 562802220 /nfs/dbraw/zinc/80/22/20/562802220.db2.gz ZYUNRBOWNVQCQJ-FXSPECFOSA-N -2 0 649.634 4.153 1 0 KIAFRL CCn1c(C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])ccc1C(CC)(CC)c1ccc(OC[C@H](O)C(C)(C)C)c(C)c1 ZINC000096937662 562804308 /nfs/dbraw/zinc/80/43/08/562804308.db2.gz RLEKWQMSPSJSRM-RDPSFJRHSA-N -2 0 530.662 4.366 1 0 KIAFRL CCn1c(C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])ccc1C(CC)(CC)c1ccc(OC[C@@H](O)C(C)(C)C)c(C)c1 ZINC000096937663 562804286 /nfs/dbraw/zinc/80/42/86/562804286.db2.gz RLEKWQMSPSJSRM-GBXCKJPGSA-N -2 0 530.662 4.366 1 0 KIAFRL C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)[C@](C)(C(=O)[O-])[C@@H]5CC[C@]43C)[C@@H]2[C@@]1(C)O ZINC000100779057 571829985 /nfs/dbraw/zinc/82/99/85/571829985.db2.gz FYGSMJAMPMZYFS-YSFXEWSLSA-N -2 0 518.691 4.240 1 0 endogenous,in-man KIAFRL C[C@H]1CC[C@]2(C(=O)[O-])CC[C@@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)[C@](C)(C(=O)[O-])[C@@H]5CC[C@]43C)[C@@H]2[C@@]1(C)O ZINC000100779058 574418835 /nfs/dbraw/zinc/41/88/35/574418835.db2.gz FYGSMJAMPMZYFS-QMMMXQIISA-N -2 0 518.691 4.240 1 0 endogenous,in-man KIAFRL C[C@@H]1CC[C@@]2(C(=O)[O-])CC[C@@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)[C@](C)(C(=O)[O-])[C@@H]5CC[C@]43C)[C@@H]2[C@@]1(C)O ZINC000100779060 571830054 /nfs/dbraw/zinc/83/00/54/571830054.db2.gz FYGSMJAMPMZYFS-KXFPWANESA-N -2 0 518.691 4.240 1 0 endogenous,in-man KIAFRL C[C@H]1CC[C@@]2(C(=O)[O-])CC[C@@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)[C@](C)(C(=O)[O-])[C@@H]5CC[C@]43C)[C@@H]2[C@@]1(C)O ZINC000100779062 574418836 /nfs/dbraw/zinc/41/88/36/574418836.db2.gz FYGSMJAMPMZYFS-UZXPHXRUSA-N -2 0 518.691 4.240 1 0 endogenous,in-man KIAFRL CC(=O)Nc1ccc(N2CC([O-])=C(C(=O)Nc3ccc(OCCCCCCCC(=O)[O-])cc3)C2=O)cc1 ZINC000100910350 562808526 /nfs/dbraw/zinc/80/85/26/562808526.db2.gz ZXHXXYVGQHQWDL-UHFFFAOYSA-N -2 0 509.559 4.246 1 0 KIAFRL COC(=O)c1cccc(N2CC([O-])=C(C(=O)Nc3ccc(OCCCCCCCC(=O)[O-])cc3)C2=O)c1 ZINC000100910361 562808519 /nfs/dbraw/zinc/80/85/19/562808519.db2.gz VARMXYGMDYVGES-UHFFFAOYSA-N -2 0 510.543 4.075 1 0 KIAFRL C[C@H]1CC[C@H]2C(C)(C)CCC[C@]2(C)/C1=C/c1cc(OS(=O)(=O)[O-])c(O)c(C=O)c1OS(=O)(=O)[O-] ZINC000101081313 562809014 /nfs/dbraw/zinc/80/90/14/562809014.db2.gz VFBOORDDCFDMAN-MDLVQSFPSA-N -2 0 518.606 4.214 1 0 KIAFRL C[C@H]1CC[C@@H]2C(C)(C)CCC[C@]2(C)/C1=C/c1cc(OS(=O)(=O)[O-])c(O)c(C=O)c1OS(=O)(=O)[O-] ZINC000101081314 562809029 /nfs/dbraw/zinc/80/90/29/562809029.db2.gz VFBOORDDCFDMAN-JBWGREPBSA-N -2 0 518.606 4.214 1 0 KIAFRL Nc1[nH+]ccc2[nH]c(-c3cc(C(=O)[O-])cc(-c4cccc(CNC(=O)[C@@H](O)Cc5ccccc5)c4)c3O)cc21 ZINC000101090954 562809117 /nfs/dbraw/zinc/80/91/17/562809117.db2.gz KWCIYRGAGPFQMZ-SANMLTNESA-N -2 0 522.561 4.054 1 0 KIAFRL O=c1c([O-])c(Nc2cc(Cl)c(Oc3ccc([O-])c(S(=O)(=O)NC4CCCCC4)c3)c(Cl)c2)c1=O ZINC000101633016 562811420 /nfs/dbraw/zinc/81/14/20/562811420.db2.gz WVUHRENLQAESGE-UHFFFAOYSA-N -2 0 527.382 4.148 1 0 KIAFRL O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cc2nc(-c3ccco3)c(C3CCCCC3)c(=O)n2[n-]1 ZINC000101857202 562812306 /nfs/dbraw/zinc/81/23/06/562812306.db2.gz OOQINGQXLGJSIA-NRFANRHFSA-N -2 0 513.554 4.237 1 0 KIAFRL O=C([O-])[C@H](Cc1ccc(O)cc1)NC(=O)c1cc2nc(-c3cccc(F)c3)c(C3CCCCC3)c(=O)n2[n-]1 ZINC000101915843 562812372 /nfs/dbraw/zinc/81/23/72/562812372.db2.gz INCRQJIISDWSON-QFIPXVFZSA-N -2 0 518.545 4.008 1 0 KIAFRL O=C(C=C([O-])c1ccc(C(F)(F)F)cc1)C(=O)NC1CCC(NC(=O)C(=O)C=C([O-])c2ccc(C(F)(F)F)cc2)CC1 ZINC000102171901 562812850 /nfs/dbraw/zinc/81/28/50/562812850.db2.gz NECSXLIQONULOZ-UHFFFAOYSA-N -2 0 598.496 4.252 1 0 KIAFRL CNC(=O)c1c2cc(C3CC3)c(N(Cc3ccc(P(=O)([O-])[O-])cc3)S(C)(=O)=O)cc2oc1-c1ccc(F)cc1 ZINC000103262392 562821631 /nfs/dbraw/zinc/82/16/31/562821631.db2.gz DTIIPYIOXTUZEF-UHFFFAOYSA-N -2 0 572.551 4.245 1 0 KIAFRL C[C@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118913618 571843795 /nfs/dbraw/zinc/84/37/95/571843795.db2.gz FHXBAFXQVZOILS-ZDGMZQSNSA-N -2 0 513.697 4.450 1 0 endogenous,in-man KIAFRL C[C@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118913619 571843698 /nfs/dbraw/zinc/84/36/98/571843698.db2.gz FHXBAFXQVZOILS-BLHQOSEHSA-N -2 0 513.697 4.450 1 0 endogenous,in-man KIAFRL CC(C)CCC[C@@H](COS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@H](O)[C@H](OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C ZINC000118919722 562830855 /nfs/dbraw/zinc/83/08/55/562830855.db2.gz LJWULEVZMGYCEI-WITRNHOTSA-N -2 0 596.805 4.037 1 0 KIAFRL COc1ccc(Cl)cc1S(=O)(=O)[N-]c1cc(C(=O)Nc2ccc(C(=O)[O-])cc2)cc(OC)c1OC ZINC000135790435 562831033 /nfs/dbraw/zinc/83/10/33/562831033.db2.gz BJACXOCJPLSUML-UHFFFAOYSA-N -2 0 520.947 4.117 1 0 KIAFRL O=C([O-])CCC(=O)[N-]S(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3ccccc3c2)cc1 ZINC000142869036 562834363 /nfs/dbraw/zinc/83/43/63/562834363.db2.gz VXAIGGWMQYVFLT-UHFFFAOYSA-N -2 0 517.485 4.381 1 0 KIAFRL NS(=O)(=O)c1ccc(CNC(=S)Nc2ccc(-c3c4ccc([O-])cc4oc4cc(=O)ccc3-4)c(C(=O)[O-])c2)cc1 ZINC000142993623 562834433 /nfs/dbraw/zinc/83/44/33/562834433.db2.gz MWYSNECAHMAFGG-UHFFFAOYSA-N -2 0 575.624 4.103 1 0 KIAFRL O=C(C=C([O-])c1cccc(OCc2ccccc2)c1)C(=O)N1CCN(C(=O)C(=O)C=C([O-])c2cccc(OCc3ccccc3)c2)CC1 ZINC000150344520 562843173 /nfs/dbraw/zinc/84/31/73/562843173.db2.gz WITKJXOKUUWDOW-UHFFFAOYSA-N -2 0 646.696 4.499 1 0 in-vitro KIAFRL O=C([O-])c1cn(C2CC2)c2cc(N3CCN(/C=C/CN4CCN(c5cc6c(cc5F)c(=O)c(C(=O)[O-])cn6C5CC5)CC4)CC3)c(F)cc2c1=O ZINC000150554758 562844695 /nfs/dbraw/zinc/84/46/95/562844695.db2.gz SCOHDUANFDOJDY-LZCJLJQNSA-N -2 0 700.743 4.119 1 0 KIAFRL CC[C@H]1[C@@H](OS(=O)(=O)[O-])[C@H]2[C@@H]3CC[C@H]([C@H](C)CCOS(=O)(=O)[O-])[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H](OS(=O)(=O)[O-])C[C@@H]12 ZINC000169302278 562853028 /nfs/dbraw/zinc/85/30/28/562853028.db2.gz FUPDMOSDQJKOKR-APIYUPOTSA-N -3 0 632.816 4.113 1 0 KIAFRL C[C@H](CCCOS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C ZINC000169302301 562853045 /nfs/dbraw/zinc/85/30/45/562853045.db2.gz HACKELHLPIVPSO-ULQOMZCQSA-N -2 0 538.725 4.040 1 0 KIAFRL Cc1ccc2c(ccn2C[C@@H]2C/C=C\C[C@H](c3ccc(C[P@@](C)(=O)[O-])cc3)[C@H](CC(=O)[O-])C(=O)NC3(CCCCC3)C(=O)N[C@@H](CC(N)=O)C(=O)NC2)c1 ZINC000169323556 562857103 /nfs/dbraw/zinc/85/71/03/562857103.db2.gz GKPLNLNZNRSHFH-AOUCDFCZSA-N -2 0 761.857 4.486 1 0 KIAFRL O=S(=O)([O-])c1cccc2c1cc(NS(=O)(=O)c1ccc(-c3ccc(S(=O)(=O)Nc4cc5c(cccc5S(=O)(=O)[O-])c(S(=O)(=O)[O-])c4)cc3)cc1)cc2S(=O)(=O)[O-] ZINC000169342910 562861078 /nfs/dbraw/zinc/86/10/78/562861078.db2.gz ZSRPRMIEOVRYCV-UHFFFAOYSA-N -4 0 884.944 4.248 1 0 KIAFRL O=S(=O)([O-])c1cc2ccc(NS(=O)(=O)c3ccc(-c4ccc(S(=O)(=O)Nc5ccc6cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c6c5)cc4)cc3)cc2c(S(=O)(=O)[O-])c1 ZINC000169351768 562862995 /nfs/dbraw/zinc/86/29/95/562862995.db2.gz ATGSWBBJPPRPGH-UHFFFAOYSA-N -5 0 884.944 4.248 1 0 KIAFRL O=S(=O)([O-])c1ccc2cc([N-]S(=O)(=O)c3ccc(-c4ccc(S(=O)(=O)[N-]c5cc6ccc(S(=O)(=O)[O-])cc6cc5S(=O)(=O)[O-])cc4)cc3)c(S(=O)(=O)[O-])cc2c1 ZINC000169353513 562863535 /nfs/dbraw/zinc/86/35/35/562863535.db2.gz GSFNJRDJZSNUEU-UHFFFAOYSA-N -6 0 884.944 4.248 1 0 KIAFRL O=S(=O)([O-])c1cc2ccc(OS(=O)(=O)c3ccc(-c4ccc(S(=O)(=O)Oc5ccc6cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c6c5)cc4)cc3)cc2c(S(=O)(=O)[O-])c1 ZINC000169353536 562863551 /nfs/dbraw/zinc/86/35/51/562863551.db2.gz YZEBSJUGFCBMGH-UHFFFAOYSA-N -4 0 886.912 4.182 1 0 KIAFRL O=S(=O)([O-])c1ccc2cc(OS(=O)(=O)c3ccc(-c4ccc(S(=O)(=O)Oc5cc6ccc(S(=O)(=O)[O-])cc6cc5S(=O)(=O)[O-])cc4)cc3)c(S(=O)(=O)[O-])cc2c1 ZINC000169353711 562863576 /nfs/dbraw/zinc/86/35/76/562863576.db2.gz ZDOIATVUMYZQSC-UHFFFAOYSA-N -4 0 886.912 4.182 1 0 KIAFRL O=C([O-])CCNc1nc(Cc2nnc(SCSc3nnc(Cc4csc(NC(=O)CCC(=O)[O-])n4)n3NC(=O)c3ccccc3)n2NC(=O)c2ccccc2)cs1 ZINC000169355667 562863765 /nfs/dbraw/zinc/86/37/65/562863765.db2.gz DMGFZUJASYYJLE-UHFFFAOYSA-N -2 0 848.975 4.264 1 0 KIAFRL CC(=O)O[C@H](CCC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=O)CC/C=C/[C@@H](C)CCCc3ccccc3)[C@H]1O)[C@@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](C)Cc1ccccc1 ZINC000169372125 562864818 /nfs/dbraw/zinc/86/48/18/562864818.db2.gz KQMNJFMTGHRJHM-YCZFTURLSA-N -3 0 754.826 4.084 1 0 KIAFRL O=C(C[C@@H](C(=O)[O-])c1ccccc1)Nc1nnc(CCCCc2nnc(NC(=O)C[C@@H](C(=O)[O-])c3ccccc3)s2)s1 ZINC000169697951 562866734 /nfs/dbraw/zinc/86/67/34/562866734.db2.gz HINUPOHXOMDJJX-WOJBJXKFSA-N -2 0 608.702 4.349 1 0 KIAFRL O=C(C[C@@H](C(=O)[O-])c1ccccc1)Nc1nnc(CCCCc2nnc(NC(=O)C[C@H](C(=O)[O-])c3ccccc3)s2)s1 ZINC000169697952 562866748 /nfs/dbraw/zinc/86/67/48/562866748.db2.gz HINUPOHXOMDJJX-BGYRXZFFSA-N -2 0 608.702 4.349 1 0 KIAFRL O=C(C[C@H](C(=O)[O-])c1ccccc1)Nc1nnc(CCCCc2nnc(NC(=O)C[C@H](C(=O)[O-])c3ccccc3)s2)s1 ZINC000169697953 562866744 /nfs/dbraw/zinc/86/67/44/562866744.db2.gz HINUPOHXOMDJJX-PMACEKPBSA-N -2 0 608.702 4.349 1 0 KIAFRL O=C([O-])CCNC(=O)c1nc(-c2cccnc2)c2c(cc(Cc3ccccc3)c(=O)n2Cc2ccccc2)c1[O-] ZINC000169710910 562870738 /nfs/dbraw/zinc/87/07/38/562870738.db2.gz DKTMWXXXKCITJR-UHFFFAOYSA-N -2 0 534.572 4.008 1 0 KIAFRL O=C([O-])CCNC(=O)c1nc(-c2cccnc2)c2c(cc(-c3ccccc3)c(=O)n2Cc2ccccc2)c1[O-] ZINC000169711001 562870774 /nfs/dbraw/zinc/87/07/74/562870774.db2.gz BUMGGDKFVHMUFI-UHFFFAOYSA-N -2 0 520.545 4.084 1 0 KIAFRL O=C([O-])CCNC(=O)c1ncc2c(cc(-c3cccc(C(F)(F)F)c3)c(=O)n2Cc2ccccc2)c1[O-] ZINC000169711031 562870811 /nfs/dbraw/zinc/87/08/11/562870811.db2.gz NDCRLRHPKYGWSQ-UHFFFAOYSA-N -2 0 511.456 4.041 1 0 KIAFRL O=C([O-])[C@@H](Cc1ccccc1)NC(=O)c1ncc2c(cc(-c3ccccc3)c(=O)n2Cc2ccccc2)c1[O-] ZINC000169711035 562870788 /nfs/dbraw/zinc/87/07/88/562870788.db2.gz FFOVXRCLGLSJKN-RUZDIDTESA-N -2 0 519.557 4.243 1 0 KIAFRL O=C([O-])CCCNC(=O)c1nc(-c2cccnc2)c2c(cc(-c3ccccc3)c(=O)n2Cc2ccccc2)c1[O-] ZINC000169711045 562870768 /nfs/dbraw/zinc/87/07/68/562870768.db2.gz MUOQIBMVIMIQEO-UHFFFAOYSA-N -2 0 534.572 4.474 1 0 KIAFRL O=C([O-])CCNC(=O)c1nc(-c2cccnc2)c2c(cc(-c3ccccc3)c(=O)n2-c2ccccc2)c1[O-] ZINC000169711047 562870770 /nfs/dbraw/zinc/87/07/70/562870770.db2.gz QJKFLBYHPSOYEE-UHFFFAOYSA-N -2 0 506.518 4.025 1 0 KIAFRL O=C([O-])CCNC(=O)c1nc(-c2cccnc2)c2c(cc(-c3ccccc3)c(=O)n2CCc2ccccc2)c1[O-] ZINC000169711049 562870813 /nfs/dbraw/zinc/87/08/13/562870813.db2.gz PXJVFZJBIYTKIA-UHFFFAOYSA-N -2 0 534.572 4.278 1 0 KIAFRL O=C([O-])CCNC(=O)c1nc(-c2ccncc2)c2c(cc(-c3ccccc3)c(=O)n2Cc2ccccc2)c1[O-] ZINC000169711050 562870805 /nfs/dbraw/zinc/87/08/05/562870805.db2.gz UGEWJYCMSBTJKD-UHFFFAOYSA-N -2 0 520.545 4.084 1 0 KIAFRL COc1cncc(-c2nc(C(=O)NCCC(=O)[O-])c([O-])c3cc(-c4ccccc4)c(=O)n(Cc4ccccc4)c32)c1 ZINC000169711054 562870766 /nfs/dbraw/zinc/87/07/66/562870766.db2.gz KJGZRJYYGQXWIP-UHFFFAOYSA-N -2 0 550.571 4.093 1 0 KIAFRL O=C([O-])CCNC(=O)c1nc(-c2cncc(F)c2)c2c(cc(-c3ccccc3)c(=O)n2Cc2ccccc2)c1[O-] ZINC000169711060 562870772 /nfs/dbraw/zinc/87/07/72/562870772.db2.gz XDFPDQXOTKNTSA-UHFFFAOYSA-N -2 0 538.535 4.223 1 0 KIAFRL Cc1ncccc1-c1nc(C(=O)NCCC(=O)[O-])c([O-])c2cc(-c3ccccc3)c(=O)n(Cc3ccccc3)c21 ZINC000169711061 562870791 /nfs/dbraw/zinc/87/07/91/562870791.db2.gz KNRQAKCYUKDZQW-UHFFFAOYSA-N -2 0 534.572 4.392 1 0 KIAFRL Cc1ccc(-c2nc(C(=O)NCCC(=O)[O-])c([O-])c3cc(-c4ccccc4)c(=O)n(Cc4ccccc4)c32)cn1 ZINC000169711062 562870784 /nfs/dbraw/zinc/87/07/84/562870784.db2.gz XSJFXBSSDZDGIW-UHFFFAOYSA-N -2 0 534.572 4.392 1 0 KIAFRL COc1ccc(-c2nc(C(=O)NCCC(=O)[O-])c([O-])c3cc(-c4ccccc4)c(=O)n(Cc4ccccc4)c32)cn1 ZINC000169711065 562870807 /nfs/dbraw/zinc/87/08/07/562870807.db2.gz AFKCAVFZXSKQTC-UHFFFAOYSA-N -2 0 550.571 4.093 1 0 KIAFRL COc1ccc(-c2cc3c([O-])c(C(=O)NCCC(=O)[O-])nc(-c4cccnc4)c3n(Cc3ccccc3)c2=O)cc1 ZINC000169711069 562870850 /nfs/dbraw/zinc/87/08/50/562870850.db2.gz CBTLZRNXVCTRBL-UHFFFAOYSA-N -2 0 550.571 4.093 1 0 KIAFRL O=C([O-])C1(NC(=O)c2nc(-c3cccnc3)c3c(cc(-c4ccccc4)c(=O)n3Cc3ccccc3)c2[O-])CC1 ZINC000169711074 562870831 /nfs/dbraw/zinc/87/08/31/562870831.db2.gz VJCYVBVJRPDFDN-UHFFFAOYSA-N -2 0 532.556 4.226 1 0 KIAFRL O=C([O-])CCNC(=O)c1nc(-c2ccccn2)c2c(cc(-c3ccccc3)c(=O)n2Cc2ccccc2)c1[O-] ZINC000169711077 562870844 /nfs/dbraw/zinc/87/08/44/562870844.db2.gz MOLDWBFQNKRBTK-UHFFFAOYSA-N -2 0 520.545 4.084 1 0 KIAFRL O=C([O-])CCNC(=O)c1nc(-c2nccs2)c2c(cc(-c3ccccc3)c(=O)n2Cc2ccccc2)c1[O-] ZINC000169711078 562870854 /nfs/dbraw/zinc/87/08/54/562870854.db2.gz SBYLVWBDWWRENU-UHFFFAOYSA-N -2 0 526.574 4.145 1 0 KIAFRL O=C([O-])CCNC(=O)c1nc(-c2ccncc2)c2c(cc(-c3ccccc3)c(=O)n2-c2ccccc2)c1[O-] ZINC000169711082 562870829 /nfs/dbraw/zinc/87/08/29/562870829.db2.gz XNZBTHSOFYMTKG-UHFFFAOYSA-N -2 0 506.518 4.025 1 0 KIAFRL O=C([O-])CCNC(=O)c1nc(-c2cncs2)c2c(cc(-c3ccccc3)c(=O)n2Cc2ccccc2)c1[O-] ZINC000169711084 562870823 /nfs/dbraw/zinc/87/08/23/562870823.db2.gz FKFUAWKSZWTHKL-UHFFFAOYSA-N -2 0 526.574 4.145 1 0 KIAFRL O=C([O-])CCNC(=O)c1nc(-c2cscn2)c2c(cc(-c3ccccc3)c(=O)n2Cc2ccccc2)c1[O-] ZINC000169711085 562870862 /nfs/dbraw/zinc/87/08/62/562870862.db2.gz ADWXFKIMUCJBSM-UHFFFAOYSA-N -2 0 526.574 4.145 1 0 KIAFRL O=C([O-])CCNC(=O)c1nc(-c2cccnc2)c2c(cc(CCc3ccccc3)c(=O)n2Cc2ccccc2)c1[O-] ZINC000169711086 562870821 /nfs/dbraw/zinc/87/08/21/562870821.db2.gz JNHWBABKXLUERG-UHFFFAOYSA-N -2 0 548.599 4.202 1 0 KIAFRL CCOc1ncc(-c2nc(C(=O)NCCC(=O)[O-])c([O-])c3cc(-c4ccccc4)c(=O)n(CC4CCCCC4)c32)cn1 ZINC000169711089 562870846 /nfs/dbraw/zinc/87/08/46/562870846.db2.gz JRNFIWGKWPYHNK-UHFFFAOYSA-N -2 0 571.634 4.410 1 0 KIAFRL CSc1ncc(-c2nc(C(=O)NCCC(=O)[O-])c([O-])c3cc(-c4ccccc4)c(=O)n(Cc4ccccc4)c32)cn1 ZINC000169711090 562870817 /nfs/dbraw/zinc/87/08/17/562870817.db2.gz IXYKALGVDZONHG-UHFFFAOYSA-N -2 0 567.627 4.201 1 0 KIAFRL O=C([O-])CCNC(=O)c1ncc2c(cc(-c3ccc(C(F)(F)F)cc3)c(=O)n2Cc2ccccc2)c1[O-] ZINC000169711091 562870856 /nfs/dbraw/zinc/87/08/56/562870856.db2.gz PUTIMIJWPBWVLT-UHFFFAOYSA-N -2 0 511.456 4.041 1 0 KIAFRL O=C([O-])CCNC(=O)c1ncc2c(cc(-c3ccccc3C(F)(F)F)c(=O)n2Cc2ccccc2)c1[O-] ZINC000169711092 562870870 /nfs/dbraw/zinc/87/08/70/562870870.db2.gz VSKYLKKDQYXUIH-UHFFFAOYSA-N -2 0 511.456 4.041 1 0 KIAFRL O=C([O-])CCCNC(=O)c1ncc2c(cc(-c3ccc(C(F)(F)F)cc3)c(=O)n2Cc2ccccc2)c1[O-] ZINC000169711093 562870858 /nfs/dbraw/zinc/87/08/58/562870858.db2.gz WITCHMTTWYPSOT-UHFFFAOYSA-N -2 0 525.483 4.431 1 0 KIAFRL O=C([O-])CCCNC(=O)c1ncc2c(cc(-c3cccc(C(F)(F)F)c3)c(=O)n2Cc2ccccc2)c1[O-] ZINC000169711094 562870852 /nfs/dbraw/zinc/87/08/52/562870852.db2.gz ITJZZJPJXHOBCY-UHFFFAOYSA-N -2 0 525.483 4.431 1 0 KIAFRL O=C([O-])CCCNC(=O)c1ncc2c(cc(-c3ccccc3C(F)(F)F)c(=O)n2Cc2ccccc2)c1[O-] ZINC000169711096 562870868 /nfs/dbraw/zinc/87/08/68/562870868.db2.gz ZHZAJQPVZYRXRX-UHFFFAOYSA-N -2 0 525.483 4.431 1 0 KIAFRL O=C([O-])C1(c2ccccc2)CCN(C(=O)c2ccc([N-]S(=O)(=O)c3cccc4cccnc43)cc2)CC1 ZINC000221266197 562878929 /nfs/dbraw/zinc/87/89/29/562878929.db2.gz JCYOTOUMHYPTBA-UHFFFAOYSA-N -2 0 515.591 4.294 1 0 KIAFRL COc1ccc(-c2cc(CNc3ccc(S(=O)(=O)[N-]c4nnc(C)s4)cc3)cc(C(=O)[O-])c2)cn1 ZINC000230585752 562881127 /nfs/dbraw/zinc/88/11/27/562881127.db2.gz CBZPCOUPBNLTKW-UHFFFAOYSA-N -2 0 511.585 4.028 1 0 in-vitro KIAFRL C[C@H](CCC(=O)NCC(=O)[O-])[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@@H](OS(=O)(=O)[O-])CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000261495058 571861558 /nfs/dbraw/zinc/86/15/58/571861558.db2.gz FHXBAFXQVZOILS-CJHWILSYSA-N -2 0 513.697 4.450 1 0 endogenous,in-man KIAFRL C[C@H](CCC(=O)NCC(=O)[O-])[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](OS(=O)(=O)[O-])CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000261495059 571861622 /nfs/dbraw/zinc/86/16/22/571861622.db2.gz FHXBAFXQVZOILS-CLPJUVCESA-N -2 0 513.697 4.450 1 0 endogenous,in-man KIAFRL C[C@H](CCC(=O)NCC(=O)[O-])[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000261495060 571861412 /nfs/dbraw/zinc/86/14/12/571861412.db2.gz FHXBAFXQVZOILS-KSUSIQQFSA-N -2 0 513.697 4.450 1 0 endogenous,in-man KIAFRL C[C@H](CCC(=O)NCC(=O)[O-])[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@@H](OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000261495061 571861613 /nfs/dbraw/zinc/86/16/13/571861613.db2.gz FHXBAFXQVZOILS-NCQQJISBSA-N -2 0 513.697 4.450 1 0 endogenous,in-man KIAFRL COc1ccc(NC(=O)N(C)C[C@H]2Oc3c([N-]S(=O)(=O)c4ccc(F)cc4)cccc3C(=O)N([C@@H](C)C(=O)[O-])C[C@H]2C)cc1 ZINC000299829660 562884934 /nfs/dbraw/zinc/88/49/34/562884934.db2.gz HVCRIVXMGFKCOE-UYXZNNOOSA-N -2 0 628.679 4.111 1 0 KIAFRL O=P([O-])([O-])OC[C@H]1O[C@@H](n2cnc3c2ncnc3-c2cccc(-c3cccc4c5ccccc5sc43)c2)[C@H](O)[C@@H]1O ZINC000299837732 562887614 /nfs/dbraw/zinc/88/76/14/562887614.db2.gz PIRFJRGEOQQQOU-QZHHGCDDSA-N -2 0 590.554 4.257 1 0 KIAFRL C[C@@H](C(=O)[O-])N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)Oc2c([N-]S(=O)(=O)c3ccc(F)cc3)cccc2C1=O ZINC000299839273 562888108 /nfs/dbraw/zinc/88/81/08/562888108.db2.gz SBQXYNDPRONOQV-HHJKRLRDSA-N -2 0 598.653 4.103 1 0 KIAFRL O=C(N[C@H]1CC[C@H](C(=O)[O-])CC1)c1ncc(-c2ccc([N-]S(=O)(=O)c3cc(F)cc(F)c3)cc2)s1 ZINC000299846750 562889736 /nfs/dbraw/zinc/88/97/36/562889736.db2.gz QXVFEJHHZLWRTK-CZIWCDLHSA-N -2 0 521.567 4.262 1 0 KIAFRL CC(C)(C)NC(=O)c1ccc(Oc2cc(F)c(CC(=O)O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)cc2Cl)c([N-]S(=O)(=O)c2ccc(C3CC3)cc2Cl)c1 ZINC000299853544 562891174 /nfs/dbraw/zinc/89/11/74/562891174.db2.gz MLRYWGXYDWMAGZ-RIJOFNGHSA-N -2 0 785.627 4.109 1 0 KIAFRL CC(C)=CCC[C@]1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)O[C@]12[C@H]4C[C@H](C(=O)[C@]1(C/C=C(/C)C(=O)[O-])OC4(C)C)[C@H](O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O)[C@@H]2C3=O ZINC000299854035 562891241 /nfs/dbraw/zinc/89/12/41/562891241.db2.gz TZPROOSLLJNQHV-DFJRROCZSA-N -2 0 822.901 4.207 1 0 KIAFRL CC(C)=CCC[C@]1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)O[C@]12[C@H]4C[C@H](C(=O)[C@]1(C/C=C(/C)C(=O)[O-])OC4(C)C)[C@@H](O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O)[C@@H]2C3=O ZINC000299854036 562891254 /nfs/dbraw/zinc/89/12/54/562891254.db2.gz TZPROOSLLJNQHV-DNDQYAPESA-N -2 0 822.901 4.207 1 0 KIAFRL CC(C)=CCC[C@]1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)O[C@]12[C@H]4C[C@H](C(=O)[C@]1(C/C=C(/C)C(=O)[O-])OC4(C)C)[C@@H](O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O)[C@H]2C3=O ZINC000299854037 562891249 /nfs/dbraw/zinc/89/12/49/562891249.db2.gz TZPROOSLLJNQHV-FAAUHZHESA-N -2 0 822.901 4.207 1 0 KIAFRL CC(C)=CCC[C@]1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)O[C@]12[C@H]4C[C@H](C(=O)[C@]1(C/C=C(/C)C(=O)[O-])OC4(C)C)[C@H](O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O)[C@H]2C3=O ZINC000299854038 562891265 /nfs/dbraw/zinc/89/12/65/562891265.db2.gz TZPROOSLLJNQHV-JWMMEMMWSA-N -2 0 822.901 4.207 1 0 KIAFRL CCOc1ccc(C(=O)Nc2ccc(CC(=O)[O-])cc2)cc1N(CC[S@](=O)[O-])S(=O)(=O)c1cc(Cl)ccc1OC ZINC000299855477 562891667 /nfs/dbraw/zinc/89/16/67/562891667.db2.gz FHOZQMWMWFLNDW-UHFFFAOYSA-N -2 0 611.094 4.044 1 0 KIAFRL CCOc1ccc(C(=O)Nc2ccc(C(=O)[O-])c(F)c2)cc1N(CC[S@](=O)[O-])S(=O)(=O)c1cc(Cl)ccc1OC ZINC000299859287 562892626 /nfs/dbraw/zinc/89/26/26/562892626.db2.gz WKXGKFQQSZDQLK-UHFFFAOYSA-N -2 0 615.057 4.254 1 0 KIAFRL C[C@@]1(C(=O)[O-])CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)[C@@H](O)C[C@H](O)[C@]3(C)CO)[C@@H]2C1 ZINC000299859934 562892845 /nfs/dbraw/zinc/89/28/45/562892845.db2.gz INUGLZFLZLKYFS-BSNSWZGJSA-N -2 0 518.691 4.242 1 0 KIAFRL Cc1nc2cc([C@@H]3CCCCN3C(=O)c3cc(-c4ccccc4)ccc3[N-]S(C)(=O)=O)[n-]n2c(=O)c1C ZINC000377853418 562896509 /nfs/dbraw/zinc/89/65/09/562896509.db2.gz DKGGVLLARGAWEO-DEOSSOPVSA-N -2 0 519.627 4.045 1 0 KIAFRL COc1ccc(-c2oc3c(CC=C(C)C)c(OCCOC(=O)CCC(=O)[O-])cc([O-])c3c(=O)c2OCCOC(=O)CCC(=O)[O-])cc1 ZINC000473090677 562897547 /nfs/dbraw/zinc/89/75/47/562897547.db2.gz OVMLFWUNDQWFRD-UHFFFAOYSA-N -3 0 656.637 4.257 1 0 KIAFRL Cc1cn([C@H]2C=C[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OCc3ccc(OC(=O)c4ccc(C(F)(F)F)cc4)cc3)O2)c(=O)[nH]c1=O ZINC000473104040 562898140 /nfs/dbraw/zinc/89/81/40/562898140.db2.gz NYTHWINSZXKPKI-LEWJYISDSA-N -2 0 662.403 4.400 1 0 KIAFRL COc1ccc(-c2oc3c(CC=C(C)C)c(O[C@H](C)C(=O)[O-])cc([O-])c3c(=O)c2O[C@@H](C)C(=O)[O-])cc1 ZINC000473108859 562898420 /nfs/dbraw/zinc/89/84/20/562898420.db2.gz PAEIPZJRMDLCQS-CABCVRRESA-N -3 0 512.511 4.387 1 0 KIAFRL COc1ccc(-c2oc3c(CC=C(C)C)c(O[C@@H](C)C(=O)[O-])cc([O-])c3c(=O)c2O[C@@H](C)C(=O)[O-])cc1 ZINC000473108860 562898410 /nfs/dbraw/zinc/89/84/10/562898410.db2.gz PAEIPZJRMDLCQS-GJZGRUSLSA-N -3 0 512.511 4.387 1 0 KIAFRL COc1ccc(-c2oc3c(CC=C(C)C)c(O[C@H](C)C(=O)[O-])cc([O-])c3c(=O)c2O[C@H](C)C(=O)[O-])cc1 ZINC000473108861 562898416 /nfs/dbraw/zinc/89/84/16/562898416.db2.gz PAEIPZJRMDLCQS-HUUCEWRRSA-N -3 0 512.511 4.387 1 0 KIAFRL COc1ccc(-c2oc3c(CC=C(C)C)c(O[C@@H](C)C(=O)[O-])cc([O-])c3c(=O)c2O[C@H](C)C(=O)[O-])cc1 ZINC000473108862 562898422 /nfs/dbraw/zinc/89/84/22/562898422.db2.gz PAEIPZJRMDLCQS-LSDHHAIUSA-N -3 0 512.511 4.387 1 0 KIAFRL Cc1nnc([N-]S(=O)(=O)c2ccc(NCc3cc(C(=O)[O-])cc(-c4ccc5c(c4)OCO5)c3)cc2)s1 ZINC000473131337 562900172 /nfs/dbraw/zinc/90/01/72/562900172.db2.gz OVCRHCLTBHCCBW-UHFFFAOYSA-N -2 0 524.580 4.353 1 0 KIAFRL C[C@H](NC(=O)c1cc2cc(OP(=O)([O-])[O-])ccc2[nH]1)c1nc(Cc2ccc(Cl)c(Cl)c2)no1 ZINC000473234900 562904558 /nfs/dbraw/zinc/90/45/58/562904558.db2.gz FSYHCVKPBIPFQS-JTQLQIEISA-N -2 0 511.258 4.411 1 0 KIAFRL CC(=O)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](C[C@@H](O)[C@H]4[C@@]3(C)CC[C@H]3[C@@](C)(C(=O)[O-])[C@H](O)CC[C@@]34C)[C@@H]12 ZINC000653757821 562911101 /nfs/dbraw/zinc/91/11/01/562911101.db2.gz IXLGHIHCASPAPN-OJQBVKHHSA-N -2 0 504.664 4.138 1 0 KIAFRL CC(=O)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](C[C@@H](O)[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CC[C@@H](O)[C@@]3(C)C(=O)[O-])[C@@H]12 ZINC000653757822 562911127 /nfs/dbraw/zinc/91/11/27/562911127.db2.gz IXLGHIHCASPAPN-RBQFDTQWSA-N -2 0 504.664 4.138 1 0 KIAFRL C[C@@](O)(CO)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@@](C)(C(=O)[O-])[C@@H]5CC[C@]43C)[C@@H]12 ZINC000653777774 562911986 /nfs/dbraw/zinc/91/19/86/562911986.db2.gz BZWHFNLTLINNDM-FSXAJUBBSA-N -2 0 520.707 4.321 1 0 KIAFRL C/C(=C\C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(C)c1ccccc1)C(C)(C)C)c1ccc(OP(=O)([O-])[O-])cc1 ZINC000653793171 562912760 /nfs/dbraw/zinc/91/27/60/562912760.db2.gz HODMGQXOGMVLJY-IIZAQIIQSA-N -2 0 543.601 4.220 1 0 KIAFRL C/C(=C\C(=O)N[C@H](C(=O)N1CCC[C@@H]1CN(C)c1ccccc1)C(C)(C)C)c1ccc(OP(=O)([O-])[O-])cc1 ZINC000653793172 562912779 /nfs/dbraw/zinc/91/27/79/562912779.db2.gz HODMGQXOGMVLJY-MOCIGUIUSA-N -2 0 543.601 4.220 1 0 KIAFRL CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(CO)C(=CC[C@H]4[C@@]5(C)C[C@H](O)[C@H](O)[C@@](C)(C(=O)[O-])[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000061948141 562704209 /nfs/dbraw/zinc/70/42/09/562704209.db2.gz VGTALXLMFZXQSK-ZWIKQXJYSA-N -2 0 518.691 4.242 3 0 KIAFRL CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(CO)C(=CC[C@H]4[C@@]5(C)C[C@H](O)[C@H](O)[C@@](C)(C(=O)[O-])[C@H]5CC[C@]43C)[C@@H]2C1 ZINC000061948144 562704211 /nfs/dbraw/zinc/70/42/11/562704211.db2.gz VGTALXLMFZXQSK-HDFFLWSVSA-N -2 0 518.691 4.242 3 0 KIAFRL CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(CO)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)[C@@](C)(C(=O)[O-])[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000061948146 562704207 /nfs/dbraw/zinc/70/42/07/562704207.db2.gz VGTALXLMFZXQSK-XIZCRSLYSA-N -2 0 518.691 4.242 3 0 KIAFRL CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(CO)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)[C@@](C)(C(=O)[O-])[C@H]5CC[C@]43C)[C@@H]2C1 ZINC000061948148 562704200 /nfs/dbraw/zinc/70/42/00/562704200.db2.gz VGTALXLMFZXQSK-RESWFBSWSA-N -2 0 518.691 4.242 3 0 KIAFRL