smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@@H]2Cc3ccccc3[C@H]2NC(=O)c2ccc([O-])cc2)cc1[O-] ZINC000001541643 561677077 /nfs/dbraw/zinc/67/70/77/561677077.db2.gz NNVINYYJNCKGRA-SHQCIBLASA-N -5 3 569.522 3.691 1 0 KHAFHL O=C([O-])c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@@H]2Cc3ccccc3[C@H]2NC(=O)c2ccc(O)cc2)cc1[O-] ZINC000001541643 561677075 /nfs/dbraw/zinc/67/70/75/561677075.db2.gz NNVINYYJNCKGRA-SHQCIBLASA-N -4 3 569.522 3.691 1 0 KHAFHL CCCCc1nn([C@H](C(=O)[O-])c2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000001552275 561677553 /nfs/dbraw/zinc/67/75/53/561677553.db2.gz HECADOVVTBUIIE-VWLOTQADSA-N -2 3 509.570 3.957 1 0 KHAFHL CCCCc1nn([C@H](C(=O)[O-])c2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000001552275 561677552 /nfs/dbraw/zinc/67/75/52/561677552.db2.gz HECADOVVTBUIIE-VWLOTQADSA-N -2 3 509.570 3.957 1 0 KHAFHL O=c1c2cc(S(=O)(=O)[N-]c3ccccc3Cl)ccc2ncn1[N-]S(=O)(=O)c1ccc(Br)cc1 ZINC000001651084 561678530 /nfs/dbraw/zinc/67/85/30/561678530.db2.gz LVSJSJYHUBENIM-UHFFFAOYSA-N -2 3 569.846 3.546 1 0 KHAFHL O=C(Nc1ccccc1)c1cc(S(=O)(=O)Nc2n[n-]c(=O)n2-c2ccccc2)c([S-])cc1Cl ZINC000001859530 561679633 /nfs/dbraw/zinc/67/96/33/561679633.db2.gz NLDHJLZAINITBF-UHFFFAOYSA-N -2 3 501.977 3.556 1 0 KHAFHL Cc1ccc(NC(=O)c2cc(S(=O)(=O)Nc3n[n-]c(=O)n3-c3ccccc3)c([S-])cc2Cl)cc1 ZINC000001859534 561679668 /nfs/dbraw/zinc/67/96/68/561679668.db2.gz GNCMCPFARICNLV-UHFFFAOYSA-N -2 3 516.004 3.864 1 0 KHAFHL CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cccc3c(Br)ccc(c32)C1=O)P(=O)([O-])[O-] ZINC000003930585 561687399 /nfs/dbraw/zinc/68/73/99/561687399.db2.gz IZWHGGHHNBIAIH-GSDHBNRESA-N -2 3 687.528 3.570 1 0 KHAFHL CC(C)C[C@H](N[C@@H](CCc1c[nH]c2ccccc12)P(=O)([O-])[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000003931921 561687639 /nfs/dbraw/zinc/68/76/39/561687639.db2.gz MIHCJTSHBDWVAV-KKUQBAQOSA-N -3 3 554.584 3.902 1 0 KHAFHL O=C([O-])c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@H]2Cc3ccccc3[C@@H]2NC(=O)c2ccc([O-])cc2)cc1[O-] ZINC000003932757 561687950 /nfs/dbraw/zinc/68/79/50/561687950.db2.gz NNVINYYJNCKGRA-IGKIAQTJSA-N -5 3 569.522 3.691 1 0 KHAFHL O=C([O-])c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@H]2Cc3ccccc3[C@@H]2NC(=O)c2ccc(O)cc2)cc1[O-] ZINC000003932757 561687948 /nfs/dbraw/zinc/68/79/48/561687948.db2.gz NNVINYYJNCKGRA-IGKIAQTJSA-N -4 3 569.522 3.691 1 0 KHAFHL CCCOc1ccc(S(=O)(=O)N2CCC(C[P@](=O)([O-])OCC)CC2)cc1-c1nc2c(CCC)nn(C)c2c(=O)[n-]1 ZINC000004837667 561695540 /nfs/dbraw/zinc/69/55/40/561695540.db2.gz WUUHQGRDQLQCMN-UHFFFAOYSA-N -2 3 595.659 3.688 1 0 KHAFHL CCOC(=O)[C@@]([N-]c1ccc(S(=O)(=O)[N-]c2nc(C)cc(C)n2)cc1)(NC(=O)c1ccccc1)C(F)(F)F ZINC000005729400 561697737 /nfs/dbraw/zinc/69/77/37/561697737.db2.gz JSOJHHYESBAOPR-HSZRJFAPSA-N -2 3 551.547 3.558 1 0 KHAFHL CCOC(=O)[C@]([N-]c1ccc(S(=O)(=O)[N-]c2nc(C)cc(C)n2)cc1)(NC(=O)c1ccccc1)C(F)(F)F ZINC000006023749 561702076 /nfs/dbraw/zinc/70/20/76/561702076.db2.gz JSOJHHYESBAOPR-QHCPKHFHSA-N -2 3 551.547 3.558 1 0 KHAFHL COc1cccc(-c2cn(-c3ccc(CCO[P@](=O)([O-])CP(=O)([O-])[O-])cc3)c3ncnc(N)c23)c1 ZINC000013538658 561718002 /nfs/dbraw/zinc/71/80/02/561718002.db2.gz FANHBTVFYGHUDW-UHFFFAOYSA-N -3 3 518.403 3.558 1 0 KHAFHL O=C(NCCCCN1CCN(c2nsc3ccccc32)CC1)c1c([O-])ccc(Br)c1[O-] ZINC000013747160 561726975 /nfs/dbraw/zinc/72/69/75/561726975.db2.gz YQHSWEOSWHNZLJ-UHFFFAOYSA-N -2 3 505.438 3.802 1 0 KHAFHL CCCCc1nn([C@@H](C(=O)[O-])c2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013832705 561733723 /nfs/dbraw/zinc/73/37/23/561733723.db2.gz HECADOVVTBUIIE-RUZDIDTESA-N -2 3 509.570 3.957 1 0 KHAFHL CCCCc1nn([C@@H](C(=O)[O-])c2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013832705 561733721 /nfs/dbraw/zinc/73/37/21/561733721.db2.gz HECADOVVTBUIIE-RUZDIDTESA-N -2 3 509.570 3.957 1 0 KHAFHL CC(C)C[C@H](N[C@H](CCc1c[nH]c2ccccc12)P(=O)([O-])[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000014276939 561738926 /nfs/dbraw/zinc/73/89/26/561738926.db2.gz MIHCJTSHBDWVAV-GSDHBNRESA-N -3 3 554.584 3.902 1 0 KHAFHL O=C([O-])C[C@H](NC(=O)c1ccc(CNS(=O)(=O)c2ccc([O-])cc2)s1)C(=O)CSCc1ccccc1Cl ZINC000014942811 561740323 /nfs/dbraw/zinc/74/03/23/561740323.db2.gz HHAHHFFADDXEEC-FQEVSTJZSA-N -2 3 583.109 3.661 1 0 KHAFHL O=C([O-])c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@@H]2CCCCC[C@H]2NC(=O)c2ccc([O-])cc2)cc1[O-] ZINC000014944045 561741959 /nfs/dbraw/zinc/74/19/59/561741959.db2.gz MDRQBBNTQCZOBR-AUSIDOKSSA-N -5 3 549.532 3.726 1 0 KHAFHL O=C([O-])c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@@H]2CCCCC[C@H]2NC(=O)c2ccc(O)cc2)cc1[O-] ZINC000014944045 561741957 /nfs/dbraw/zinc/74/19/57/561741957.db2.gz MDRQBBNTQCZOBR-AUSIDOKSSA-N -4 3 549.532 3.726 1 0 KHAFHL O=C([O-])c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@@H]2[C@@H]3C[C@@H]([C@@H]4CCC[C@H]34)[C@H]2NC(=O)c2ccc([O-])cc2)cc1[O-] ZINC000014944061 581099752 /nfs/dbraw/zinc/09/97/52/581099752.db2.gz SSMSJTVEHMWTFZ-URUKOPANSA-N -5 3 587.581 3.828 1 0 KHAFHL O=C([O-])c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@@H]2[C@@H]3C[C@@H]([C@@H]4CCC[C@H]34)[C@H]2NC(=O)c2ccc(O)cc2)cc1[O-] ZINC000014944061 581099751 /nfs/dbraw/zinc/09/97/51/581099751.db2.gz SSMSJTVEHMWTFZ-URUKOPANSA-N -4 3 587.581 3.828 1 0 KHAFHL O=C([O-])c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@H]2[C@H](NC(=O)c3ccc([O-])cc3)[C@@H]3C[C@H]2[C@H]2CCC[C@@H]32)cc1[O-] ZINC000014944064 581099788 /nfs/dbraw/zinc/09/97/88/581099788.db2.gz SSMSJTVEHMWTFZ-LIRXYPGJSA-N -5 3 587.581 3.828 1 0 KHAFHL O=C([O-])c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@H]2[C@H](NC(=O)c3ccc(O)cc3)[C@@H]3C[C@H]2[C@H]2CCC[C@@H]32)cc1[O-] ZINC000014944064 581099787 /nfs/dbraw/zinc/09/97/87/581099787.db2.gz SSMSJTVEHMWTFZ-LIRXYPGJSA-N -4 3 587.581 3.828 1 0 KHAFHL O=C([O-])c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@H]2[C@@H]3C[C@@H]([C@@H]4CCC[C@@H]43)[C@H]2NC(=O)c2ccc([O-])cc2)cc1[O-] ZINC000014944066 581099759 /nfs/dbraw/zinc/09/97/59/581099759.db2.gz SSMSJTVEHMWTFZ-UPKBBIMDSA-N -5 3 587.581 3.828 1 0 KHAFHL O=C([O-])c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@H]2[C@@H]3C[C@@H]([C@@H]4CCC[C@@H]43)[C@H]2NC(=O)c2ccc(O)cc2)cc1[O-] ZINC000014944066 581099758 /nfs/dbraw/zinc/09/97/58/581099758.db2.gz SSMSJTVEHMWTFZ-UPKBBIMDSA-N -4 3 587.581 3.828 1 0 KHAFHL O=C([O-])c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@@H]2[C@H](NC(=O)c3ccc([O-])cc3)[C@@H]3C[C@H]2[C@H]2CCC[C@@H]32)cc1[O-] ZINC000014944069 581099817 /nfs/dbraw/zinc/09/98/17/581099817.db2.gz SSMSJTVEHMWTFZ-XLULJSHKSA-N -5 3 587.581 3.828 1 0 KHAFHL O=C([O-])c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@@H]2[C@H](NC(=O)c3ccc(O)cc3)[C@@H]3C[C@H]2[C@H]2CCC[C@@H]32)cc1[O-] ZINC000014944069 581099816 /nfs/dbraw/zinc/09/98/16/581099816.db2.gz SSMSJTVEHMWTFZ-XLULJSHKSA-N -4 3 587.581 3.828 1 0 KHAFHL O=C([O-])c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)OC[C@@H](Cc2ccc(O)cc2)NC(=O)c2ccccc2)cc1[O-] ZINC000014944086 561742103 /nfs/dbraw/zinc/74/21/03/561742103.db2.gz WKLWTTAEKXMDBA-HXUWFJFHSA-N -4 3 571.538 3.636 1 0 KHAFHL O=C([O-])c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)OC[C@H](Cc2ccc(O)cc2)NC(=O)c2ccccc2)cc1[O-] ZINC000014944088 561742204 /nfs/dbraw/zinc/74/22/04/561742204.db2.gz WKLWTTAEKXMDBA-FQEVSTJZSA-N -4 3 571.538 3.636 1 0 KHAFHL O=C(N[C@@H]1C[NH2+]CCC[C@H]1OC(=O)c1cc([O-])c(C(=O)c2ccc3ccccc3c2[O-])c([O-])c1)c1ccc([O-])cc1 ZINC000014944138 561742101 /nfs/dbraw/zinc/74/21/01/561742101.db2.gz ZAJQYUWPDCAPGD-ZEQKJWHPSA-N -3 3 556.571 3.601 1 0 KHAFHL O=C(N[C@@H]1C[NH2+]CCC[C@H]1OC(=O)c1cc([O-])c(C(=O)c2ccc3ccccc3c2[O-])c([O-])c1)c1ccc(O)cc1 ZINC000014944138 561742100 /nfs/dbraw/zinc/74/21/00/561742100.db2.gz ZAJQYUWPDCAPGD-ZEQKJWHPSA-N -2 3 556.571 3.601 1 0 KHAFHL O=C(N[C@@H]1CCC[C@H]1OC(=O)c1cc([O-])c(C(=O)c2c([O-])cccc2NC(=O)C(F)(F)F)c([O-])c1)c1ccc([O-])cc1 ZINC000014944154 561742367 /nfs/dbraw/zinc/74/23/67/561742367.db2.gz ILEACBRDEQKZPX-IIBYNOLFSA-N -4 3 588.491 3.749 1 0 KHAFHL O=C(N[C@@H]1CCC[C@H]1OC(=O)c1cc([O-])c(C(=O)c2c([O-])cccc2NC(=O)C(F)(F)F)c([O-])c1)c1ccc(O)cc1 ZINC000014944154 561742366 /nfs/dbraw/zinc/74/23/66/561742366.db2.gz ILEACBRDEQKZPX-IIBYNOLFSA-N -3 3 588.491 3.749 1 0 KHAFHL CC(C)OC(=O)c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@@H]2CCC[C@H]2NC(=O)c2ccc([O-])cc2)cc1[O-] ZINC000014944193 561742341 /nfs/dbraw/zinc/74/23/41/561742341.db2.gz XDTAJQIDTGQFQG-HYBUGGRVSA-N -4 3 563.559 3.813 1 0 KHAFHL CC(C)OC(=O)c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@@H]2CCC[C@H]2NC(=O)c2ccc(O)cc2)cc1[O-] ZINC000014944193 561742340 /nfs/dbraw/zinc/74/23/40/561742340.db2.gz XDTAJQIDTGQFQG-HYBUGGRVSA-N -3 3 563.559 3.813 1 0 KHAFHL O=C([O-])c1c([N-]S(=O)(=O)c2ccccc2NC(=O)NCCN2CCCCC2)ccc2c1CCCC2 ZINC000014964705 561749552 /nfs/dbraw/zinc/74/95/52/561749552.db2.gz BMJWGPQATNXASR-UHFFFAOYSA-N -2 3 500.621 3.672 1 0 KHAFHL O=P([O-])([O-])C(O)(Cc1cccc(-c2cccc([N-]S(=O)(=O)c3ccc4ccccc4c3)c2)c1)P(=O)([O-])[O-] ZINC000016051961 561753895 /nfs/dbraw/zinc/75/38/95/561753895.db2.gz MZVWVRVNMXTDAK-UHFFFAOYSA-N -5 3 563.461 3.852 1 0 in-vitro KHAFHL CO[C@H]1[C@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c([O-])c(NC(=O)c4ccc([O-])c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C ZINC000017611743 561757105 /nfs/dbraw/zinc/75/71/05/561757105.db2.gz YJQPYGGHQPGBLI-JAVQUFKRSA-N -2 3 612.632 3.627 1 0 KHAFHL CO[C@H]1[C@H](OC(N)=O)[C@H](O)[C@H](Oc2ccc3c([O-])c(NC(=O)c4ccc([O-])c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C ZINC000017611750 561757047 /nfs/dbraw/zinc/75/70/47/561757047.db2.gz YJQPYGGHQPGBLI-PTSPBZQHSA-N -2 3 612.632 3.627 1 0 KHAFHL O=P([O-])([O-])C(F)(F)c1ccc(CC(Cc2ccc(C(F)(F)P(=O)([O-])[O-])cc2)(c2nn[n-]n2)n2nnc3ccccc32)cc1 ZINC000025989450 561764585 /nfs/dbraw/zinc/76/45/85/561764585.db2.gz NFYJBAFWWYMJRQ-UHFFFAOYSA-N -5 3 641.415 3.627 1 0 KHAFHL O=P([O-])([O-])C(F)(F)c1ccc(CC(Cc2ccc(C(F)(F)P(=O)([O-])[O-])cc2)(c2nnn[n-]2)n2nnc3ccccc32)cc1 ZINC000025989450 561764584 /nfs/dbraw/zinc/76/45/84/561764584.db2.gz NFYJBAFWWYMJRQ-UHFFFAOYSA-N -5 3 641.415 3.627 1 0 KHAFHL O=C([O-])c1c(Br)c(Br)c(Br)c(Br)c1S(=O)(=O)[N-]CCc1cnc[nH]1 ZINC000026173981 561770569 /nfs/dbraw/zinc/77/05/69/561770569.db2.gz NTTUZHFAEABGCF-UHFFFAOYSA-N -2 3 610.904 3.679 1 0 KHAFHL CC(C)(C)C(=O)OCOC(=O)c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@@H]2CCC[C@H]2NC(=O)c2ccc([O-])cc2)cc1[O-] ZINC000026189209 561773170 /nfs/dbraw/zinc/77/31/70/561773170.db2.gz IZFHIESPAZLVPS-PXDATVDWSA-N -4 3 635.622 3.952 1 0 KHAFHL CC(C)(C)C(=O)OCOC(=O)c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@@H]2CCC[C@H]2NC(=O)c2ccc(O)cc2)cc1[O-] ZINC000026189209 561773167 /nfs/dbraw/zinc/77/31/67/561773167.db2.gz IZFHIESPAZLVPS-PXDATVDWSA-N -3 3 635.622 3.952 1 0 KHAFHL O=C([O-])c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@@H]2CCCCC[C@@H]2NC(=O)c2ccc([O-])cc2)cc1[O-] ZINC000026251214 561774139 /nfs/dbraw/zinc/77/41/39/561774139.db2.gz MDRQBBNTQCZOBR-WMZHIEFXSA-N -5 3 549.532 3.726 1 0 KHAFHL O=C([O-])c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@@H]2CCCCC[C@@H]2NC(=O)c2ccc(O)cc2)cc1[O-] ZINC000026251214 561774138 /nfs/dbraw/zinc/77/41/38/561774138.db2.gz MDRQBBNTQCZOBR-WMZHIEFXSA-N -4 3 549.532 3.726 1 0 KHAFHL CC(C)=CCC/C(C)=C/CC/C(C)=C/C[C@H](CCC(=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)NCP(=O)([O-])[O-] ZINC000026254324 561774554 /nfs/dbraw/zinc/77/45/54/561774554.db2.gz NGYRTKOLVBBKJU-CBZDDYMGSA-N -3 3 728.865 3.677 1 0 KHAFHL CC(C)=CCC/C(C)=C/CC/C(C)=C/C[C@@H](CCC(=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)NCP(=O)([O-])[O-] ZINC000026254330 561774605 /nfs/dbraw/zinc/77/46/05/561774605.db2.gz NGYRTKOLVBBKJU-YSHJAZSQSA-N -3 3 728.865 3.677 1 0 KHAFHL CCCc1nc(C(=O)N2CCN(c3ccccn3)CC2)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000026289749 561780306 /nfs/dbraw/zinc/78/03/06/561780306.db2.gz IJRCAHZGYYDUON-UHFFFAOYSA-N -2 3 577.649 3.787 1 0 KHAFHL CCCc1nc(C(=O)N2CCN(c3ccccn3)CC2)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000026289749 561780305 /nfs/dbraw/zinc/78/03/05/561780305.db2.gz IJRCAHZGYYDUON-UHFFFAOYSA-N -2 3 577.649 3.787 1 0 KHAFHL CCCc1nc(CN2CCN(c3ncccn3)CC2)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000026295361 561781281 /nfs/dbraw/zinc/78/12/81/561781281.db2.gz AXWUCCRVXUGJIS-UHFFFAOYSA-N -2 3 564.654 3.541 1 0 KHAFHL CCCc1nc(CN2CCN(c3ncccn3)CC2)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000026295361 561781280 /nfs/dbraw/zinc/78/12/80/561781280.db2.gz AXWUCCRVXUGJIS-UHFFFAOYSA-N -2 3 564.654 3.541 1 0 KHAFHL CCc1nc(CN2CCN(c3ccccn3)CC2)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000026296600 561781605 /nfs/dbraw/zinc/78/16/05/561781605.db2.gz RVXJRHYYTDDLLK-UHFFFAOYSA-N -2 3 549.639 3.756 1 0 KHAFHL CCc1nc(CN2CCN(c3ccccn3)CC2)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000026296600 561781603 /nfs/dbraw/zinc/78/16/03/561781603.db2.gz RVXJRHYYTDDLLK-UHFFFAOYSA-N -2 3 549.639 3.756 1 0 KHAFHL O=C([O-])c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@@H]2[C@@H]3C[C@@H]([C@@H]4CCC[C@H]34)[C@@H]2NC(=O)c2ccc([O-])cc2)cc1[O-] ZINC000026375646 581099774 /nfs/dbraw/zinc/09/97/74/581099774.db2.gz SSMSJTVEHMWTFZ-AVYJUDCDSA-N -5 3 587.581 3.828 1 0 KHAFHL O=C([O-])c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@@H]2[C@@H]3C[C@@H]([C@@H]4CCC[C@H]34)[C@@H]2NC(=O)c2ccc(O)cc2)cc1[O-] ZINC000026375646 581099773 /nfs/dbraw/zinc/09/97/73/581099773.db2.gz SSMSJTVEHMWTFZ-AVYJUDCDSA-N -4 3 587.581 3.828 1 0 KHAFHL CC(C)[C@@H]1C[C@@H](NC(=O)c2ccc([O-])cc2)[C@H](OC(=O)c2cc([O-])c(C(=O)c3c([O-])cccc3C(=O)[O-])c([O-])c2)C1 ZINC000026403595 561789108 /nfs/dbraw/zinc/78/91/08/561789108.db2.gz IVGCXWIFBNPPBW-SRDOKRBCSA-N -5 3 563.559 3.828 1 0 KHAFHL CC(C)[C@@H]1C[C@@H](NC(=O)c2ccc(O)cc2)[C@H](OC(=O)c2cc([O-])c(C(=O)c3c([O-])cccc3C(=O)[O-])c([O-])c2)C1 ZINC000026403595 561789107 /nfs/dbraw/zinc/78/91/07/561789107.db2.gz IVGCXWIFBNPPBW-SRDOKRBCSA-N -4 3 563.559 3.828 1 0 KHAFHL CC(C)[C@H]1C[C@@H](NC(=O)c2ccc([O-])cc2)[C@H](OC(=O)c2cc([O-])c(C(=O)c3c([O-])cccc3C(=O)[O-])c([O-])c2)C1 ZINC000026403599 561789068 /nfs/dbraw/zinc/78/90/68/561789068.db2.gz IVGCXWIFBNPPBW-LZBHBKQYSA-N -5 3 563.559 3.828 1 0 KHAFHL CC(C)[C@H]1C[C@@H](NC(=O)c2ccc(O)cc2)[C@H](OC(=O)c2cc([O-])c(C(=O)c3c([O-])cccc3C(=O)[O-])c([O-])c2)C1 ZINC000026403599 561789066 /nfs/dbraw/zinc/78/90/66/561789066.db2.gz IVGCXWIFBNPPBW-LZBHBKQYSA-N -4 3 563.559 3.828 1 0 KHAFHL CCCCC/C=C/c1cccc(C/C=C/[C@H](SC[C@H](N)C(=O)NCC(=O)[O-])[C@H](O)CCCC(=O)[O-])c1 ZINC000026499841 561795096 /nfs/dbraw/zinc/79/50/96/561795096.db2.gz LEFWLDLZLXZBKS-NSWUJPDZSA-N -2 3 520.692 3.625 1 0 KHAFHL O=C(N[C@H]1C[NH2+]CCC[C@H]1OC(=O)c1cc([O-])c(C(=O)c2ccc3ccccc3c2[O-])c([O-])c1)c1ccc([O-])cc1 ZINC000026639545 561806361 /nfs/dbraw/zinc/80/63/61/561806361.db2.gz ZAJQYUWPDCAPGD-JYFHCDHNSA-N -3 3 556.571 3.601 1 0 KHAFHL O=C(N[C@H]1C[NH2+]CCC[C@H]1OC(=O)c1cc([O-])c(C(=O)c2ccc3ccccc3c2[O-])c([O-])c1)c1ccc(O)cc1 ZINC000026639545 561806359 /nfs/dbraw/zinc/80/63/59/561806359.db2.gz ZAJQYUWPDCAPGD-JYFHCDHNSA-N -2 3 556.571 3.601 1 0 KHAFHL O=C(N[C@@H]1CCC[C@@H]1OC(=O)c1cc([O-])c(C(=O)c2c([O-])cccc2NC(=O)C(F)(F)F)c([O-])c1)c1ccc([O-])cc1 ZINC000026642407 561806703 /nfs/dbraw/zinc/80/67/03/561806703.db2.gz ILEACBRDEQKZPX-IERDGZPVSA-N -4 3 588.491 3.749 1 0 KHAFHL O=C(N[C@@H]1CCC[C@@H]1OC(=O)c1cc([O-])c(C(=O)c2c([O-])cccc2NC(=O)C(F)(F)F)c([O-])c1)c1ccc(O)cc1 ZINC000026642407 561806701 /nfs/dbraw/zinc/80/67/01/561806701.db2.gz ILEACBRDEQKZPX-IERDGZPVSA-N -3 3 588.491 3.749 1 0 KHAFHL O=C(N[C@H]1CCC[C@@H]1OC(=O)c1cc([O-])c(C(=O)c2c([O-])cccc2NC(=O)C(F)(F)F)c([O-])c1)c1ccc([O-])cc1 ZINC000026642414 561806857 /nfs/dbraw/zinc/80/68/57/561806857.db2.gz ILEACBRDEQKZPX-KKSFZXQISA-N -4 3 588.491 3.749 1 0 KHAFHL O=C(N[C@H]1CCC[C@@H]1OC(=O)c1cc([O-])c(C(=O)c2c([O-])cccc2NC(=O)C(F)(F)F)c([O-])c1)c1ccc(O)cc1 ZINC000026642414 561806855 /nfs/dbraw/zinc/80/68/55/561806855.db2.gz ILEACBRDEQKZPX-KKSFZXQISA-N -3 3 588.491 3.749 1 0 KHAFHL O=C(N[C@H]1CCC[C@H]1OC(=O)c1cc([O-])c(C(=O)c2c([O-])cccc2NC(=O)C(F)(F)F)c([O-])c1)c1ccc([O-])cc1 ZINC000026642422 561806797 /nfs/dbraw/zinc/80/67/97/561806797.db2.gz ILEACBRDEQKZPX-HRAATJIYSA-N -4 3 588.491 3.749 1 0 KHAFHL O=C(N[C@H]1CCC[C@H]1OC(=O)c1cc([O-])c(C(=O)c2c([O-])cccc2NC(=O)C(F)(F)F)c([O-])c1)c1ccc(O)cc1 ZINC000026642422 561806795 /nfs/dbraw/zinc/80/67/95/561806795.db2.gz ILEACBRDEQKZPX-HRAATJIYSA-N -3 3 588.491 3.749 1 0 KHAFHL O=C([O-])[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](Cc1ccc2ccccc2c1)NCP(=O)([O-])[O-] ZINC000026646790 561807674 /nfs/dbraw/zinc/80/76/74/561807674.db2.gz IEBMXVZQILSQHG-SVBPBHIXSA-N -3 3 532.533 3.955 1 0 KHAFHL CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@@H](CCN1C(=O)c2cccc3c(Br)ccc(c32)C1=O)P(=O)([O-])[O-] ZINC000026673396 561813128 /nfs/dbraw/zinc/81/31/28/561813128.db2.gz IZWHGGHHNBIAIH-KKUQBAQOSA-N -2 3 687.528 3.570 1 0 KHAFHL O=C([O-])C(Oc1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2ccc3c(c2)OCO3)C(=O)c2ccc(CP(=O)([O-])[O-])cc2)cc1)C(=O)[O-] ZINC000026726698 561816015 /nfs/dbraw/zinc/81/60/15/561816015.db2.gz HXNTYFOEOIDXFF-MUUNZHRXSA-N -4 3 682.619 3.842 1 0 KHAFHL O=C([O-])C(Oc1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccc3c(c2)OCO3)C(=O)c2ccc(CP(=O)([O-])[O-])cc2)cc1)C(=O)[O-] ZINC000026726701 561816024 /nfs/dbraw/zinc/81/60/24/561816024.db2.gz HXNTYFOEOIDXFF-NDEPHWFRSA-N -4 3 682.619 3.842 1 0 KHAFHL CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)c3cccc(Cc4cc(Cl)cc(Cc5ccccc5O)c4[O-])c3[O-])[C@H]2SC1 ZINC000027092223 561837447 /nfs/dbraw/zinc/83/74/47/561837447.db2.gz OGLFJZJSTGDKBY-AYWVHJORSA-N -3 3 639.082 3.554 1 0 KHAFHL COc1ccc([C@](C)(NC[C@H](O)c2ccc([O-])c([N-]S(C)(=O)=O)c2)C(=O)Nc2ccccc2Cl)cc1 ZINC000027097223 561838091 /nfs/dbraw/zinc/83/80/91/561838091.db2.gz XRHAFQYWBBFUSR-ZCYQVOJMSA-N -2 3 534.034 3.603 1 0 KHAFHL COc1ccc([C@](C)(NC[C@H](O)c2ccc([O-])c([N-]S(C)(=O)=O)c2)C(=O)Nc2ccc(Cl)cc2)cc1 ZINC000027103092 561839300 /nfs/dbraw/zinc/83/93/00/561839300.db2.gz UFUYZTGWKUYHTK-ZCYQVOJMSA-N -2 3 534.034 3.603 1 0 KHAFHL COc1ccc([C@](C)(NC[C@H](O)c2ccc([O-])c([N-]S(C)(=O)=O)c2)C(=O)Nc2ccc(Cl)cc2F)cc1 ZINC000027103574 561839478 /nfs/dbraw/zinc/83/94/78/561839478.db2.gz LXPPHQOFVPTESH-ZCYQVOJMSA-N -2 3 552.024 3.742 1 0 KHAFHL COc1ccc([C@](C)(NC[C@H](O)c2ccc([O-])c([N-]S(C)(=O)=O)c2)C(=O)Nc2cccc(Cl)c2)cc1 ZINC000027103577 561839414 /nfs/dbraw/zinc/83/94/14/561839414.db2.gz IORRZTLEVRVCPK-ZCYQVOJMSA-N -2 3 534.034 3.603 1 0 KHAFHL COc1ccc([C@](C)(NC[C@H](O)c2ccc([O-])c([N-]S(C)(=O)=O)c2)C(=O)Nc2cccc(Br)c2)cc1 ZINC000027104442 561839587 /nfs/dbraw/zinc/83/95/87/561839587.db2.gz WJPBDBZUIQSPFO-ZCYQVOJMSA-N -2 3 578.485 3.712 1 0 KHAFHL C[C@@](NC[C@H](O)c1ccc([O-])c([N-]S(C)(=O)=O)c1)(C(=O)Nc1ccccc1)c1ccc(Br)cc1 ZINC000027105219 561839894 /nfs/dbraw/zinc/83/98/94/561839894.db2.gz GDWPCPOKFLSGDZ-UPVQGACJSA-N -2 3 548.459 3.703 1 0 KHAFHL COc1ccc([C@](C)(NC[C@H](O)c2ccc([O-])c([N-]S(C)(=O)=O)c2)C(=O)Nc2ccc3sc(C)nc3c2)cc1 ZINC000027108343 561840692 /nfs/dbraw/zinc/84/06/92/561840692.db2.gz IUECFYADEPVREP-IGKIAQTJSA-N -2 3 570.693 3.868 1 0 KHAFHL O=c1cnn(-c2cc(Cl)c(Oc3ccc([O-])c(S(=O)(=O)[N-]c4ccccc4)c3)c(Cl)c2)c(=O)[n-]1 ZINC000027300136 561848934 /nfs/dbraw/zinc/84/89/34/561848934.db2.gz WXZZOFUBDRCHGZ-UHFFFAOYSA-N -3 3 521.338 3.526 1 0 KHAFHL O=C([O-])[C@H](CNC(=O)C1=NO[C@@H](CCCCNc2ncc[nH]2)C1)[N-]S(=O)(=O)c1c(Cl)cc(-c2ccccc2)cc1Cl ZINC000027311092 561850850 /nfs/dbraw/zinc/85/08/50/561850850.db2.gz FHIDQJNETPMUKT-AVRDEDQJSA-N -2 3 623.519 3.659 1 0 KHAFHL O=C([O-])[C@H](CNC(=O)C1=NO[C@H](CCCCNc2ncc[nH]2)C1)[N-]S(=O)(=O)c1c(Cl)cc(-c2ccccc2)cc1Cl ZINC000027311098 561850805 /nfs/dbraw/zinc/85/08/05/561850805.db2.gz FHIDQJNETPMUKT-GCJKJVERSA-N -2 3 623.519 3.659 1 0 KHAFHL CCCCCC(=O)N(CC(=O)N(CC)CC(=O)N(CC(=O)N(CCCc1ccccc1)CC(N)=O)CC(C)C)Cc1ccc(CP(=O)([O-])[O-])cc1 ZINC000027320528 561852567 /nfs/dbraw/zinc/85/25/67/561852567.db2.gz BDQOQGKYETXIEJ-UHFFFAOYSA-N -2 3 729.856 3.553 1 0 KHAFHL CCCCCC(=O)N(CC(=O)N(CC(=O)N(CCCc1ccccc1)CC(=O)N(CC)CC(N)=O)CC(C)C)Cc1ccc(CP(=O)([O-])[O-])cc1 ZINC000027327275 561853967 /nfs/dbraw/zinc/85/39/67/561853967.db2.gz YXPCBDNXESQMHY-UHFFFAOYSA-N -2 3 729.856 3.553 1 0 KHAFHL CCCCCC(=O)N(CC(=O)N(CCCc1ccccc1)CC(=O)N(CC(=O)N(CC)CC(N)=O)CC(C)C)Cc1ccc(CP(=O)([O-])[O-])cc1 ZINC000027328000 561854077 /nfs/dbraw/zinc/85/40/77/561854077.db2.gz VHZAFOOTTXOLQX-UHFFFAOYSA-N -2 3 729.856 3.553 1 0 KHAFHL CCCCCC(=O)N(CC(=O)N(CC(=O)N(CC)CC(=O)N(CCCc1ccccc1)CC(N)=O)CC(C)C)Cc1ccc(CP(=O)([O-])[O-])cc1 ZINC000027329065 561854427 /nfs/dbraw/zinc/85/44/27/561854427.db2.gz VRUWDNOTVKYDOV-UHFFFAOYSA-N -2 3 729.856 3.553 1 0 KHAFHL CCCCCC(=O)N(CC(=O)N(CC)CC(=O)N(CCCc1ccccc1)CC(=O)N(CC(N)=O)CC(C)C)Cc1ccc(CP(=O)([O-])[O-])cc1 ZINC000027331873 561855165 /nfs/dbraw/zinc/85/51/65/561855165.db2.gz QEXCEZFLJXBNHC-UHFFFAOYSA-N -2 3 729.856 3.553 1 0 KHAFHL CCCCCC(=O)N(CC(=O)N(CCCc1ccccc1)CC(=O)N(CC)CC(=O)N(CC(N)=O)CC(C)C)Cc1ccc(CP(=O)([O-])[O-])cc1 ZINC000027332274 561855287 /nfs/dbraw/zinc/85/52/87/561855287.db2.gz XDGCRQXRXTZQPJ-UHFFFAOYSA-N -2 3 729.856 3.553 1 0 KHAFHL CCCCCC[C@H](C(=O)N1C[C@@H](Oc2ccc(CCP(=O)([O-])[O-])cc2)C[C@H]1C(=O)[O-])n1cnc(NC(=O)c2ccccc2S(=O)(=O)[O-])c1 ZINC000027518996 561862815 /nfs/dbraw/zinc/86/28/15/561862815.db2.gz AHVBCXNTEARNKF-DMDYGQEQSA-N -4 3 706.711 3.747 1 0 KHAFHL CCCCCC[C@H](C(=O)N1C[C@@H](Oc2ccc(CP(=O)([O-])[O-])cc2)C[C@H]1C(=O)[O-])n1cnc(NC(=O)c2ccccc2S(=O)(=O)[O-])c1 ZINC000027522009 561864292 /nfs/dbraw/zinc/86/42/92/561864292.db2.gz HTKQWWHAAOBXEQ-CAOCKLPOSA-N -4 3 692.684 3.704 1 0 KHAFHL COc1ccc(-c2cc(=O)c3c([O-])cc([O-])cc3o2)cc1OCC(=O)N1CCN(Cc2ccc(OC)c(OC)c2OC)CC1 ZINC000027549993 561867717 /nfs/dbraw/zinc/86/77/17/561867717.db2.gz KFTQKBJAGYIEPS-UHFFFAOYSA-N -2 3 606.628 3.629 1 0 KHAFHL Cc1ccc(S(=O)(=O)N2CCC[C@@H](OC(=O)c3cc([O-])c(C(=O)c4c([O-])cccc4C(=O)[O-])c([O-])c3)[C@H](NC(=O)c3ccc([O-])cc3)C2)cc1 ZINC000027563018 561871235 /nfs/dbraw/zinc/87/12/35/561871235.db2.gz HYMQDYSTAVHSCZ-VAVYLYDRSA-N -5 3 704.710 3.555 1 0 KHAFHL Cc1ccc(S(=O)(=O)N2CCC[C@@H](OC(=O)c3cc([O-])c(C(=O)c4c([O-])cccc4C(=O)[O-])c([O-])c3)[C@H](NC(=O)c3ccc(O)cc3)C2)cc1 ZINC000027563018 561871233 /nfs/dbraw/zinc/87/12/33/561871233.db2.gz HYMQDYSTAVHSCZ-VAVYLYDRSA-N -4 3 704.710 3.555 1 0 KHAFHL COc1ccccc1Oc1c([N-]S(=O)(=O)c2ccc(C(C)C)cn2)nc(N2CCOCC2)nc1OCC[N-]S(=O)(=O)c1cccs1 ZINC000028008782 561896048 /nfs/dbraw/zinc/89/60/48/561896048.db2.gz DIAOYWORMSQRFB-UHFFFAOYSA-N -2 3 690.826 3.852 1 0 KHAFHL O=C([O-])c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@H]2c3ccccc3C[C@H]2NC(=O)c2ccc([O-])cc2)cc1[O-] ZINC000028094370 561900493 /nfs/dbraw/zinc/90/04/93/561900493.db2.gz SWZFTDYOTKYQHS-PIKZIKFNSA-N -5 3 569.522 3.691 1 0 KHAFHL O=C([O-])c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@H]2c3ccccc3C[C@H]2NC(=O)c2ccc(O)cc2)cc1[O-] ZINC000028094370 561900490 /nfs/dbraw/zinc/90/04/90/561900490.db2.gz SWZFTDYOTKYQHS-PIKZIKFNSA-N -4 3 569.522 3.691 1 0 KHAFHL O=C([O-])c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@@H]2c3ccccc3C[C@H]2NC(=O)c2ccc([O-])cc2)cc1[O-] ZINC000028094376 561900485 /nfs/dbraw/zinc/90/04/85/561900485.db2.gz SWZFTDYOTKYQHS-LYZGTLIUSA-N -5 3 569.522 3.691 1 0 KHAFHL O=C([O-])c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@@H]2c3ccccc3C[C@H]2NC(=O)c2ccc(O)cc2)cc1[O-] ZINC000028094376 561900483 /nfs/dbraw/zinc/90/04/83/561900483.db2.gz SWZFTDYOTKYQHS-LYZGTLIUSA-N -4 3 569.522 3.691 1 0 KHAFHL O=C([O-])c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@@H]2Cc3ccccc3[C@@H]2NC(=O)c2ccc([O-])cc2)cc1[O-] ZINC000028105371 561902163 /nfs/dbraw/zinc/90/21/63/561902163.db2.gz NNVINYYJNCKGRA-SQHAQQRYSA-N -5 3 569.522 3.691 1 0 KHAFHL O=C([O-])c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@@H]2Cc3ccccc3[C@@H]2NC(=O)c2ccc(O)cc2)cc1[O-] ZINC000028105371 561902162 /nfs/dbraw/zinc/90/21/62/561902162.db2.gz NNVINYYJNCKGRA-SQHAQQRYSA-N -4 3 569.522 3.691 1 0 KHAFHL O=C([O-])c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@H]2Cc3ccccc3[C@H]2NC(=O)c2ccc([O-])cc2)cc1[O-] ZINC000028106787 561902524 /nfs/dbraw/zinc/90/25/24/561902524.db2.gz NNVINYYJNCKGRA-RPLLCQBOSA-N -5 3 569.522 3.691 1 0 KHAFHL O=C([O-])c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@H]2Cc3ccccc3[C@H]2NC(=O)c2ccc(O)cc2)cc1[O-] ZINC000028106787 561902522 /nfs/dbraw/zinc/90/25/22/561902522.db2.gz NNVINYYJNCKGRA-RPLLCQBOSA-N -4 3 569.522 3.691 1 0 KHAFHL CC(C)C[C@H](N[C@@H](CCCc1ccccc1)P(=O)([O-])[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000028257515 561911744 /nfs/dbraw/zinc/91/17/44/561911744.db2.gz RNNSEJBMVQTXDD-CCDWMCETSA-N -3 3 529.574 3.811 1 0 KHAFHL CC(C)C[C@H](N[C@H](CCCc1ccccc1)P(=O)([O-])[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000028257521 561911757 /nfs/dbraw/zinc/91/17/57/561911757.db2.gz RNNSEJBMVQTXDD-SDHOMARFSA-N -3 3 529.574 3.811 1 0 KHAFHL O=C([O-])c1cc([N-]S(=O)(=O)c2ccc(-c3ccc(S(=O)(=O)[N-]c4cc(C(=O)[O-])cc(C(=O)[O-])c4)cc3)cc2)cc(C(=O)[O-])c1 ZINC000028398014 561923428 /nfs/dbraw/zinc/92/34/28/561923428.db2.gz IPUGAFCKKWRXHW-UHFFFAOYSA-N -6 3 640.604 3.748 1 0 KHAFHL C[C@@H](OCc1ccccc1)[C@@H]1NC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc2ccc([O-])c(c2)Oc2ccc(cc2)C[C@@H](C(=O)[O-])NC1=O ZINC000028525665 561931558 /nfs/dbraw/zinc/93/15/58/561931558.db2.gz OYJUVUSUHXNYOQ-VFPBUGQVSA-N -2 3 633.698 3.836 1 0 KHAFHL C[C@@H](OCc1ccccc1)[C@H]1NC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc2ccc([O-])c(c2)Oc2ccc(cc2)C[C@@H](C(=O)[O-])NC1=O ZINC000028525666 561931536 /nfs/dbraw/zinc/93/15/36/561931536.db2.gz OYJUVUSUHXNYOQ-XYNAZSQYSA-N -2 3 633.698 3.836 1 0 KHAFHL CC(C)CCn1c(Cn2c3ccccc3n(Cc3ccc(C(=O)N[C@@H](CP(=O)([O-])[O-])C(=O)[O-])cc3)c2=O)nc2ccccc21 ZINC000028569973 561938451 /nfs/dbraw/zinc/93/84/51/561938451.db2.gz ADZMQDMJEPYXLN-DEOSSOPVSA-N -3 3 619.615 3.656 1 0 KHAFHL Cc1c([O-])ccc2cc(NC(=O)c3ccc(C(=O)Nc4cc5ccc([O-])c(C)c5oc4=O)nc3)c(=O)oc12 ZINC000028708353 561950351 /nfs/dbraw/zinc/95/03/51/561950351.db2.gz WLSJXXPHXOFHAQ-UHFFFAOYSA-N -2 3 513.462 3.827 1 0 KHAFHL Cc1c([O-])ccc2cc(NC(=O)c3cccc(C(=O)Nc4cc5ccc([O-])c(C)c5oc4=O)n3)c(=O)oc12 ZINC000028708408 561950408 /nfs/dbraw/zinc/95/04/08/561950408.db2.gz QCLRDLQPBFCSRE-UHFFFAOYSA-N -2 3 513.462 3.827 1 0 KHAFHL Cc1c([O-])ccc2cc(NC(=O)c3ccnc(C(=O)Nc4cc5ccc([O-])c(C)c5oc4=O)c3)c(=O)oc12 ZINC000028708412 561950468 /nfs/dbraw/zinc/95/04/68/561950468.db2.gz OIOXUWPDAYNWGS-UHFFFAOYSA-N -2 3 513.462 3.827 1 0 KHAFHL C/C(=C\CC(C/C=C(\C)C[NH2+][C@@H](C(=O)[O-])c1ccccc1)(P(=O)([O-])[O-])P(=O)([O-])[O-])CNc1ccccc1C(=O)[O-] ZINC000028713751 561954151 /nfs/dbraw/zinc/95/41/51/561954151.db2.gz PZTDRFPYHNCJDO-RAWOPKKDSA-N -5 3 596.510 3.937 1 0 KHAFHL C/C(=C\CC(C/C=C(\C)C[NH2+][C@H](C(=O)[O-])c1ccccc1)(P(=O)([O-])[O-])P(=O)([O-])[O-])CNc1ccccc1C(=O)[O-] ZINC000028713752 561954223 /nfs/dbraw/zinc/95/42/23/561954223.db2.gz PZTDRFPYHNCJDO-WVEMBQOJSA-N -5 3 596.510 3.937 1 0 KHAFHL CCCOc1ccc(S(=O)(=O)N2CCC(CCCC(=O)[O-])CC2)cc1-c1nc2c(CCC)nn(C)c2c(=O)[n-]1 ZINC000028895659 561979011 /nfs/dbraw/zinc/97/90/11/561979011.db2.gz BDGPLVZEZZCILV-UHFFFAOYSA-N -2 3 559.689 3.721 1 0 KHAFHL C[C@H]([N-]S(=O)(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)[N-]C(C)(C)C)cc1 ZINC000028898890 561979632 /nfs/dbraw/zinc/97/96/32/561979632.db2.gz DFNXDXLOUCEKHQ-LBPRGKRZSA-N -2 3 563.041 3.750 1 0 KHAFHL CCOP(=O)(OCC)c1ccc(NC(=O)[C@@](C)(NC[C@H](O)c2ccc([O-])c([N-]S(C)(=O)=O)c2)c2ccc(OC)cc2)cc1 ZINC000028957977 561983424 /nfs/dbraw/zinc/98/34/24/561983424.db2.gz IJWRYRBQCVSBIF-YTMVLYRLSA-N -2 3 635.676 3.841 1 0 KHAFHL CS(=O)(=O)[N-]c1cc(C(=O)C[C@@H](O)CN[C@H](Cc2ccccc2)c2ccc(OC(F)F)cc2)ccc1[O-] ZINC000028958003 561983437 /nfs/dbraw/zinc/98/34/37/561983437.db2.gz ZOVGRRZNOGLORY-IFMALSPDSA-N -2 3 534.581 3.872 1 0 KHAFHL Cc1cc(C[C@@H](NS(=O)(=O)c2cccc(F)c2)C2=NC[C@@H](CCCCOc3cccc(O)c3C(=O)[O-])N2)ccc1[C@@H]1CC(=O)[N-]S1(=O)=O ZINC000028977737 561987474 /nfs/dbraw/zinc/98/74/74/561987474.db2.gz MTVDVLMUFHSRJN-OKEQGEBHSA-N -2 3 702.783 3.778 1 0 KHAFHL Cc1cc(C[C@H](NS(=O)(=O)c2cccc(F)c2)C2=NC[C@@H](CCCCOc3cccc(O)c3C(=O)[O-])N2)ccc1[C@@H]1CC(=O)[N-]S1(=O)=O ZINC000028977741 561987479 /nfs/dbraw/zinc/98/74/79/561987479.db2.gz MTVDVLMUFHSRJN-ATILKMQGSA-N -2 3 702.783 3.778 1 0 KHAFHL Cc1cc(C[C@@H](NS(=O)(=O)c2cccc(F)c2)C2=NC[C@@H](CCCCOc3cccc(O)c3C(=O)[O-])N2)ccc1[C@H]1CC(=O)[N-]S1(=O)=O ZINC000028977746 561987439 /nfs/dbraw/zinc/98/74/39/561987439.db2.gz MTVDVLMUFHSRJN-WSOLHVCVSA-N -2 3 702.783 3.778 1 0 KHAFHL Cc1cc(C[C@H](NS(=O)(=O)c2cccc(F)c2)C2=NC[C@@H](CCCCOc3cccc(O)c3C(=O)[O-])N2)ccc1[C@H]1CC(=O)[N-]S1(=O)=O ZINC000028977752 561987470 /nfs/dbraw/zinc/98/74/70/561987470.db2.gz MTVDVLMUFHSRJN-MDQGVCTMSA-N -2 3 702.783 3.778 1 0 KHAFHL COc1ccc(OC(=O)N(CC(=O)[O-])Cc2ccc(OCCC(=O)[N-]C(=O)c3ccccc3)cc2)cc1 ZINC000029043284 561991900 /nfs/dbraw/zinc/99/19/00/561991900.db2.gz BCPYRWFJFPXIAV-UHFFFAOYSA-N -2 3 506.511 3.506 1 0 KHAFHL O=C([O-])COc1ccc(S(=O)(=O)N(Cc2ccc(CP(=O)([O-])[O-])cc2)Cc2ccc(-c3csnn3)cc2)cc1 ZINC000029052057 561994625 /nfs/dbraw/zinc/99/46/25/561994625.db2.gz XLXYFRXMAMZHPW-UHFFFAOYSA-N -3 3 589.588 3.737 1 0 KHAFHL Cn1c2cc(S(=O)(=O)NCCN3CCCC3)c([O-])cc2c2c1cc(-c1ccccc1Cl)c1c2C(=O)[N-]C1=O ZINC000029127502 561999992 /nfs/dbraw/zinc/99/99/92/561999992.db2.gz JTKRSNOIQXOETB-UHFFFAOYSA-N -2 3 553.040 3.615 1 0 KHAFHL CCc1nn(Cc2ccc(-c3ccccc3-c3nn[n-]n3)cc2)c(=NC(=O)c2ccccc2C(=O)[O-])s1 ZINC000029250235 562011125 /nfs/dbraw/zinc/01/11/25/562011125.db2.gz SNGOFQULYMNZJN-RQZHXJHFSA-N -2 3 511.567 3.842 1 0 KHAFHL CCc1nn(Cc2ccc(-c3ccccc3-c3nnn[n-]3)cc2)c(=NC(=O)c2ccccc2C(=O)[O-])s1 ZINC000029250235 562011124 /nfs/dbraw/zinc/01/11/24/562011124.db2.gz SNGOFQULYMNZJN-RQZHXJHFSA-N -2 3 511.567 3.842 1 0 KHAFHL NC(=O)C[C@@H]1NC(=O)[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)Cc2ccc(cc2)Oc2c([O-])ccc(CC(=O)[O-])c2NC1=O ZINC000029412519 562022058 /nfs/dbraw/zinc/02/20/58/562022058.db2.gz NFEHZKXTTYRMHM-IZLXSDGUSA-N -2 3 664.671 3.574 1 0 KHAFHL O=C([O-])c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@H]2[C@H](NC(=O)c3ccc([O-])cc3)[C@@H]3C[C@H]2[C@H]2CCC[C@H]32)cc1[O-] ZINC000036187718 581099745 /nfs/dbraw/zinc/09/97/45/581099745.db2.gz SSMSJTVEHMWTFZ-SDJVEHHMSA-N -5 3 587.581 3.828 1 0 KHAFHL O=C([O-])c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@H]2[C@H](NC(=O)c3ccc(O)cc3)[C@@H]3C[C@H]2[C@H]2CCC[C@H]32)cc1[O-] ZINC000036187718 581099744 /nfs/dbraw/zinc/09/97/44/581099744.db2.gz SSMSJTVEHMWTFZ-SDJVEHHMSA-N -4 3 587.581 3.828 1 0 KHAFHL O=C([O-])c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@@H]2[C@@H]3C[C@H]([C@H]2NC(=O)c2ccc([O-])cc2)[C@H]2CCC[C@H]32)cc1[O-] ZINC000036187719 581099794 /nfs/dbraw/zinc/09/97/94/581099794.db2.gz SSMSJTVEHMWTFZ-IEJIPRHISA-N -5 3 587.581 3.828 1 0 KHAFHL O=C([O-])c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@@H]2[C@@H]3C[C@H]([C@H]2NC(=O)c2ccc(O)cc2)[C@H]2CCC[C@H]32)cc1[O-] ZINC000036187719 581099793 /nfs/dbraw/zinc/09/97/93/581099793.db2.gz SSMSJTVEHMWTFZ-IEJIPRHISA-N -4 3 587.581 3.828 1 0 KHAFHL CN(C)c1ccc(-c2ccc(S(=O)(=O)[N-][C@@H](C(=O)[O-])C3CCN(C(=O)OC(C)(C)C)CC3)s2)cc1 ZINC000040394654 562074252 /nfs/dbraw/zinc/07/42/52/562074252.db2.gz OMKBGTGZWMRDAZ-OAQYLSRUSA-N -2 3 523.677 3.860 1 0 KHAFHL CCOc1ccc(-c2ccc(S(=O)(=O)[N-][C@@H](C(=O)[O-])C3CCN(C(=O)C(C)(C)C)CC3)s2)cc1 ZINC000040430011 562076682 /nfs/dbraw/zinc/07/66/82/562076682.db2.gz GJYPNXKSSHMLOC-OAQYLSRUSA-N -2 3 508.662 3.830 1 0 KHAFHL CCCOC(=O)N1CCC([C@@H]([N-]S(=O)(=O)c2ccc(-c3ccc(OCC)cc3)s2)C(=O)[O-])CC1 ZINC000040875039 562081967 /nfs/dbraw/zinc/08/19/67/562081967.db2.gz IGDBRYFDPWPBAI-OAQYLSRUSA-N -2 3 510.634 3.804 1 0 KHAFHL CC(C)(C)OC(=O)N1CCC([C@@H]([N-]S(=O)(=O)c2ccc(-c3ccc(F)c(F)c3)o2)C(=O)[O-])CC1 ZINC000040875563 562082147 /nfs/dbraw/zinc/08/21/47/562082147.db2.gz XQOVFBQWUQFERK-LJQANCHMSA-N -2 3 500.520 3.603 1 0 KHAFHL CC(C)Oc1cc(-c2ccc(CC[NH2+]C[C@H](O)c3ccc([O-])c([N-]S(C)(=O)=O)c3)cc2)ccc1C(=O)[O-] ZINC000040893656 562082935 /nfs/dbraw/zinc/08/29/35/562082935.db2.gz XSYODGSTDUWSRP-VWLOTQADSA-N -2 3 528.627 3.782 1 0 KHAFHL O=C([O-])[C@@H]1CC=CC(O)=C1C(=O)c1ccc(C(=O)O[C@H]2CCCCC[C@H]2NC(=O)c2ccc([O-])cc2)cc1[O-] ZINC000043938876 562651253 /nfs/dbraw/zinc/65/12/53/562651253.db2.gz FWUMVMMPGUQBBP-KZKYLIHBSA-N -3 3 535.549 3.897 1 0 KHAFHL O=C([O-])[C@@H]1CC=CC(O)=C1C(=O)c1ccc(C(=O)O[C@H]2CCCCC[C@H]2NC(=O)c2ccc(O)cc2)cc1[O-] ZINC000043938876 562651252 /nfs/dbraw/zinc/65/12/52/562651252.db2.gz FWUMVMMPGUQBBP-KZKYLIHBSA-N -2 3 535.549 3.897 1 0 KHAFHL O=C([O-])[C@@H]1CC=CC(O)=C1C(=O)c1ccc(C(=O)O[C@H]2CCCCC[C@H]2NC(=O)c2ccc([O-])cc2)cc1[O-] ZINC000043938878 562651307 /nfs/dbraw/zinc/65/13/07/562651307.db2.gz FWUMVMMPGUQBBP-ZLSIYFNSSA-N -3 3 535.549 3.897 1 0 KHAFHL O=C([O-])[C@@H]1CC=CC(O)=C1C(=O)c1ccc(C(=O)O[C@H]2CCCCC[C@H]2NC(=O)c2ccc(O)cc2)cc1[O-] ZINC000043938878 562651306 /nfs/dbraw/zinc/65/13/06/562651306.db2.gz FWUMVMMPGUQBBP-ZLSIYFNSSA-N -2 3 535.549 3.897 1 0 KHAFHL COc1ccc(-c2ccc(S(=O)(=O)[N-][C@@H](C(=O)[O-])C3CCN(C(=O)OC(C)(C)C)CC3)s2)cc1OC ZINC000044388366 562656355 /nfs/dbraw/zinc/65/63/55/562656355.db2.gz OXUYNOUZQXZGFK-OAQYLSRUSA-N -2 3 540.660 3.811 1 0 KHAFHL CCOc1ccc(-c2ccc(S(=O)(=O)[N-][C@@H](C(=O)[O-])C3CCN(C(=O)OC4CCOCC4)CC3)s2)cc1 ZINC000044405224 562656606 /nfs/dbraw/zinc/65/66/06/562656606.db2.gz RTBMQALBDMCUCU-HSZRJFAPSA-N -2 3 552.671 3.573 1 0 KHAFHL CCOc1ccc(-c2ccc(S(=O)(=O)[N-][C@@H](C(=O)[O-])C3CCN(S(=O)(=O)Cc4ccccc4)CC3)s2)cc1 ZINC000044406165 562656809 /nfs/dbraw/zinc/65/68/09/562656809.db2.gz XXUQGCVNBYAYPI-RUZDIDTESA-N -2 3 578.734 3.787 1 0 KHAFHL C[C@H]1CC(NC(=O)CCc2nc(-c3ccc([O-])cn3)no2)=C(C(=O)[O-])C[C@H]1c1cc(F)cc(F)c1F ZINC000049047573 562663718 /nfs/dbraw/zinc/66/37/18/562663718.db2.gz XYHQTMKHFHBCRY-SMDDNHRTSA-N -2 3 502.449 3.856 1 0 KHAFHL COC(=O)c1cc(NC(=O)[C@@](C)(N)COP(=O)([O-])[O-])ccc1OCCc1ccc(-c2ccccc2)cc1 ZINC000049068868 562664049 /nfs/dbraw/zinc/66/40/49/562664049.db2.gz GUDHOVSDMARPGH-SANMLTNESA-N -2 3 528.498 3.527 1 0 KHAFHL CCN(CC)C(=O)COc1cc(=O)c2c([O-])c([O-])c(-c3ccc4c(c3)O[C@H](c3ccc(O)c(OC)c3)[C@H](CO)O4)oc-2c1 ZINC000049694900 562669927 /nfs/dbraw/zinc/66/99/27/562669927.db2.gz SHRRKEWFMRTIMY-SETSBSEESA-N -2 3 593.585 3.706 1 0 KHAFHL CCN(CC)C(=O)COc1cc(=O)c2c([O-])c([O-])c(-c3ccc4c(c3)O[C@@H](c3ccc(O)c(OC)c3)[C@H](CO)O4)oc-2c1 ZINC000049694901 562669902 /nfs/dbraw/zinc/66/99/02/562669902.db2.gz SHRRKEWFMRTIMY-QCDSWUKFSA-N -2 3 593.585 3.706 1 0 KHAFHL CCN(CC)C(=O)COc1cc(=O)c2c([O-])c([O-])c(-c3ccc4c(c3)O[C@H](c3ccc(O)c(OC)c3)[C@@H](CO)O4)oc-2c1 ZINC000049694902 562669932 /nfs/dbraw/zinc/66/99/32/562669932.db2.gz SHRRKEWFMRTIMY-FYBSXPHGSA-N -2 3 593.585 3.706 1 0 KHAFHL CCN(CC)C(=O)COc1cc(=O)c2c([O-])c([O-])c(-c3ccc4c(c3)O[C@@H](c3ccc(O)c(OC)c3)[C@@H](CO)O4)oc-2c1 ZINC000049694903 562669952 /nfs/dbraw/zinc/66/99/52/562669952.db2.gz SHRRKEWFMRTIMY-RNAHPLFWSA-N -2 3 593.585 3.706 1 0 KHAFHL COc1cc([C@H]2Oc3cc(-c4oc5cc(OCC(=O)N6CCCC6)cc(=O)c-5c([O-])c4[O-])ccc3O[C@H]2CO)ccc1OCC(=O)N1CCCC1 ZINC000049695413 562670577 /nfs/dbraw/zinc/67/05/77/562670577.db2.gz XQXXUJNIOAASJR-RYWJPUDZSA-N -2 3 702.713 3.756 1 0 KHAFHL COc1cc([C@@H]2Oc3cc(-c4oc5cc(OCC(=O)N6CCCC6)cc(=O)c-5c([O-])c4[O-])ccc3O[C@H]2CO)ccc1OCC(=O)N1CCCC1 ZINC000049695414 562670543 /nfs/dbraw/zinc/67/05/43/562670543.db2.gz XQXXUJNIOAASJR-ARPOTICCSA-N -2 3 702.713 3.756 1 0 KHAFHL COc1cc([C@H]2Oc3cc(-c4oc5cc(OCC(=O)N6CCCC6)cc(=O)c-5c([O-])c4[O-])ccc3O[C@@H]2CO)ccc1OCC(=O)N1CCCC1 ZINC000049695415 562670533 /nfs/dbraw/zinc/67/05/33/562670533.db2.gz XQXXUJNIOAASJR-JRYPVQGPSA-N -2 3 702.713 3.756 1 0 KHAFHL COc1cc([C@@H]2Oc3cc(-c4oc5cc(OCC(=O)N6CCCC6)cc(=O)c-5c([O-])c4[O-])ccc3O[C@@H]2CO)ccc1OCC(=O)N1CCCC1 ZINC000049695416 562670550 /nfs/dbraw/zinc/67/05/50/562670550.db2.gz XQXXUJNIOAASJR-GERKYKROSA-N -2 3 702.713 3.756 1 0 KHAFHL CCOC(=O)COc1cc(=O)c2c([O-])c([O-])c(-c3ccc4c(c3)O[C@H](c3ccc(OCC(=O)OCC)c(OC)c3)[C@H](CO)O4)oc-2c1 ZINC000049695533 562670769 /nfs/dbraw/zinc/67/07/69/562670769.db2.gz IYRNXHBVBTXAEN-XYFQYJLHSA-N -2 3 652.605 3.637 1 0 KHAFHL CCOC(=O)COc1cc(=O)c2c([O-])c([O-])c(-c3ccc4c(c3)O[C@@H](c3ccc(OCC(=O)OCC)c(OC)c3)[C@H](CO)O4)oc-2c1 ZINC000049695534 562670730 /nfs/dbraw/zinc/67/07/30/562670730.db2.gz IYRNXHBVBTXAEN-IEWVHIKDSA-N -2 3 652.605 3.637 1 0 KHAFHL CCOC(=O)COc1cc(=O)c2c([O-])c([O-])c(-c3ccc4c(c3)O[C@H](c3ccc(OCC(=O)OCC)c(OC)c3)[C@@H](CO)O4)oc-2c1 ZINC000049695535 562670691 /nfs/dbraw/zinc/67/06/91/562670691.db2.gz IYRNXHBVBTXAEN-HVIPQOSHSA-N -2 3 652.605 3.637 1 0 KHAFHL CCOC(=O)COc1cc(=O)c2c([O-])c([O-])c(-c3ccc4c(c3)O[C@@H](c3ccc(OCC(=O)OCC)c(OC)c3)[C@@H](CO)O4)oc-2c1 ZINC000049695536 562670742 /nfs/dbraw/zinc/67/07/42/562670742.db2.gz IYRNXHBVBTXAEN-DICHSLLOSA-N -2 3 652.605 3.637 1 0 KHAFHL C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)c1ccccc1C(=O)NC(P(=O)([O-])[O-])P(=O)([O-])[O-] ZINC000049757337 562675884 /nfs/dbraw/zinc/67/58/84/562675884.db2.gz WOGMEGVMQVQBPT-ONBPECPDSA-N -4 3 593.506 3.843 1 0 KHAFHL O=C(c1cc(Oc2c(Cl)cc(-n3ncc(=O)[n-]c3=O)cc2Cl)ccc1[O-])N1CCc2ccccc2C1 ZINC000049757428 562676005 /nfs/dbraw/zinc/67/60/05/562676005.db2.gz VQOQTSKXKNWJJY-UHFFFAOYSA-N -2 3 525.348 3.924 1 0 KHAFHL CC(=O)c1c([O-])c(C(c2ccc(N(C)C)cc2)c2c([O-])c(C(C)=O)c(O)c(C(C)=O)c2[O-])c([O-])c(C(C)=O)c1O ZINC000049767158 562677407 /nfs/dbraw/zinc/67/74/07/562677407.db2.gz WIXLMRRCCRQZKG-UHFFFAOYSA-N -4 3 551.548 3.977 1 0 KHAFHL CO[C@@H]1[C@@H](O)[C@@H](OC(N)=O)[C@H](Oc2ccc3c([O-])c(NC(=O)c4ccc([O-])c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C ZINC000049784646 562683698 /nfs/dbraw/zinc/68/36/98/562683698.db2.gz AKKXFTZDFHPWAO-ONJQCEQUSA-N -2 3 612.632 3.627 1 0 KHAFHL CC(=O)O[C@@H]1[C@@H](Oc2c(=O)c3c([O-])cc([O-])cc3oc2-c2ccc([O-])cc2)O[C@H](C)[C@@H](OC(=O)C=Cc2ccc(O)cc2)[C@@H]1OC(C)=O ZINC000049833293 562687685 /nfs/dbraw/zinc/68/76/85/562687685.db2.gz NEYRFFHYUHAXKD-JCTZYGDBSA-N -3 3 662.600 3.895 1 0 endogenous,in-man KHAFHL CC(=O)O[C@@H]1[C@@H](Oc2c(=O)c3c([O-])cc([O-])cc3oc2-c2ccc(O)cc2)O[C@H](C)[C@@H](OC(=O)C=Cc2ccc(O)cc2)[C@@H]1OC(C)=O ZINC000049833293 562687684 /nfs/dbraw/zinc/68/76/84/562687684.db2.gz NEYRFFHYUHAXKD-JCTZYGDBSA-N -2 3 662.600 3.895 1 0 endogenous,in-man KHAFHL COc1cc(/C=C\c2ccc(OC)c(NC(=O)[C@@H](N)Cc3ccc(OP(=O)([O-])[O-])cc3)c2)cc2c1OCO2 ZINC000049872370 562690005 /nfs/dbraw/zinc/69/00/05/562690005.db2.gz WXEHVGISBLCNOD-XQQSMPNESA-N -2 3 542.481 3.583 1 0 KHAFHL COc1ccc(-c2ccc(S(=O)(=O)[N-][C@@H](C(=O)[O-])C3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)s2)cc1 ZINC000049878672 562690734 /nfs/dbraw/zinc/69/07/34/562690734.db2.gz DMIORTQLUPECMV-XMMPIXPASA-N -2 3 564.707 3.565 1 0 KHAFHL CCOc1ccc(-c2ccc(S(=O)(=O)[N-][C@@H](C(=O)[O-])C3CCN(S(=O)(=O)c4ccccc4)CC3)s2)cc1 ZINC000049881537 562690918 /nfs/dbraw/zinc/69/09/18/562690918.db2.gz WSJXJUJAODDAGQ-XMMPIXPASA-N -2 3 564.707 3.646 1 0 KHAFHL COc1c(N2CCN(CCC(=O)c3ccc(OCCCC(P(=O)([O-])[O-])P(=O)([O-])[O-])cc3)[C@H](C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c21 ZINC000049889345 562692010 /nfs/dbraw/zinc/69/20/10/562692010.db2.gz SSHHARHEFHVFQW-LJQANCHMSA-N -5 3 739.627 3.806 1 0 KHAFHL CN(C(=O)Cc1ccc(C(F)(F)F)cc1)[C@H](CN1CCCC1)c1cccc(N(CC(=O)[O-])CC(=O)[O-])c1 ZINC000053122797 562696240 /nfs/dbraw/zinc/69/62/40/562696240.db2.gz VHMUYMXYLKCHNV-JOCHJYFZSA-N -2 3 521.536 3.519 1 0 KHAFHL O=C([O-])CCc1c(C=C2C(=O)Nc3ccc([N-]S(=O)(=O)c4ccccc4)cc32)[nH]c2c1C(=O)CCC2 ZINC000058548033 562699076 /nfs/dbraw/zinc/69/90/76/562699076.db2.gz VFMJIULPVNSAOD-RGEXLXHISA-N -2 3 505.552 3.844 1 0 KHAFHL COc1c(N2CCN(CCC(=O)c3ccc(OCCCC(P(=O)([O-])[O-])P(=O)([O-])[O-])cc3)[C@@H](C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c21 ZINC000058557638 562699362 /nfs/dbraw/zinc/69/93/62/562699362.db2.gz SSHHARHEFHVFQW-IBGZPJMESA-N -5 3 739.627 3.806 1 0 KHAFHL COc1cc(-c2cc(=O)c3c([O-])cc([O-])cc3o2)cc(OC)c1OC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000066103568 562711547 /nfs/dbraw/zinc/71/15/47/562711547.db2.gz OAMWCUFKPQWHAO-KRWDZBQOSA-N -3 3 521.478 3.673 1 0 KHAFHL COc1cc(-c2cc(=O)c3c([O-])cc([O-])cc3o2)cc(OC)c1OC(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)[O-] ZINC000066103570 562711559 /nfs/dbraw/zinc/71/15/59/562711559.db2.gz NFMJEMVZZWSIFN-HNNXBMFYSA-N -3 3 559.524 3.552 1 0 KHAFHL O=C([O-])c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@H]2[C@@H]3C[C@H]([C@H]2NC(=O)c2ccc([O-])cc2)[C@H]2CCC[C@H]32)cc1[O-] ZINC000070454653 581099742 /nfs/dbraw/zinc/09/97/42/581099742.db2.gz SSMSJTVEHMWTFZ-VRIVHXJZSA-N -5 3 587.581 3.828 1 0 KHAFHL O=C([O-])c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@H]2[C@@H]3C[C@H]([C@H]2NC(=O)c2ccc(O)cc2)[C@H]2CCC[C@H]32)cc1[O-] ZINC000070454653 581099741 /nfs/dbraw/zinc/09/97/41/581099741.db2.gz SSMSJTVEHMWTFZ-VRIVHXJZSA-N -4 3 587.581 3.828 1 0 KHAFHL O=C([O-])c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@@H]2[C@H](NC(=O)c3ccc([O-])cc3)[C@@H]3C[C@H]2[C@H]2CCC[C@H]32)cc1[O-] ZINC000070454654 581099824 /nfs/dbraw/zinc/09/98/24/581099824.db2.gz SSMSJTVEHMWTFZ-PPAMHQRYSA-N -5 3 587.581 3.828 1 0 KHAFHL O=C([O-])c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@@H]2[C@H](NC(=O)c3ccc(O)cc3)[C@@H]3C[C@H]2[C@H]2CCC[C@H]32)cc1[O-] ZINC000070454654 581099823 /nfs/dbraw/zinc/09/98/23/581099823.db2.gz SSMSJTVEHMWTFZ-PPAMHQRYSA-N -4 3 587.581 3.828 1 0 KHAFHL O=C([O-])C[C@@H](Cc1ccc(CP(=O)([O-])[O-])cc1)C(=O)NC1(C(=O)N[C@@H](CC(=O)[O-])C(=O)NCCCc2cccc3ccccc32)CCCCC1 ZINC000072121207 562724151 /nfs/dbraw/zinc/72/41/51/562724151.db2.gz QBSUVBVVFJXUOM-DGPALRBDSA-N -4 3 709.733 3.679 1 0 KHAFHL COc1cc(C(=O)Nc2c([O-])c3ccc(O[C@@H]4OC(C)(C)[C@H](OC)[C@@H](OC(=O)c5ccc(C)[nH]5)[C@H]4O)c(C)c3oc2=O)ccc1[O-] ZINC000072138072 562728605 /nfs/dbraw/zinc/72/86/05/562728605.db2.gz XIWDWPLKRGZPJE-PPOHMGSZSA-N -2 3 638.626 3.525 1 0 KHAFHL COc1cc(C(=O)Nc2c([O-])c3ccc(O[C@@H]4OC(C)(C)[C@H](OC)[C@@H](O)[C@H]4OC(=O)c4ccc(C)[nH]4)c(Cl)c3oc2=O)ccc1[O-] ZINC000072138082 562728629 /nfs/dbraw/zinc/72/86/29/562728629.db2.gz AKYRQFMQZJFLAE-AUHTVUCRSA-N -2 3 659.044 3.870 1 0 KHAFHL COc1cc(C(=O)Nc2c([O-])c3ccc(O[C@@H]4OC(C)(C)[C@H](OC)[C@@H](OC(=O)c5ccc(C)[nH]5)[C@H]4O)c(Cl)c3oc2=O)ccc1[O-] ZINC000072138085 562728633 /nfs/dbraw/zinc/72/86/33/562728633.db2.gz LNDDBMXOCFEELJ-CPPKFOPJSA-N -2 3 659.044 3.870 1 0 KHAFHL CCOC(=O)CCCCCCN1C(=O)CC[C@@H]1/C=C/[C@@H](OC(=O)NCCCC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-])C(F)(F)c1ccccc1 ZINC000072318548 562733284 /nfs/dbraw/zinc/73/32/84/562733284.db2.gz BGRJEZNNRNOXJX-VFESSNKJSA-N -4 3 698.590 3.716 1 0 KHAFHL O=C(Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)c1cn(Cc2c(F)cccc2F)c2ccc(=O)[n-]c2c1=O ZINC000073169526 562734835 /nfs/dbraw/zinc/73/48/35/562734835.db2.gz CDTFZNYFUGFINL-UHFFFAOYSA-N -2 3 569.571 3.938 1 0 KHAFHL C[C@@](NC[C@H](O)c1ccc([O-])c([N-]S(C)(=O)=O)c1)(C(=O)Nc1ccccc1)c1ccc(OC(F)F)cc1 ZINC000084409972 562743021 /nfs/dbraw/zinc/74/30/21/562743021.db2.gz PCLXSFNCKFHCGP-DHLKQENFSA-N -2 3 535.569 3.542 1 0 KHAFHL CC[C@@H](C)NC(=O)O[C@H]1[C@H](C)O[C@@H](Oc2c(=O)c3c([O-])cc([O-])cc3oc2-c2ccc([O-])cc2)[C@H](O)[C@@H]1OC(=O)N[C@@H](C)CC ZINC000084632449 562745549 /nfs/dbraw/zinc/74/55/49/562745549.db2.gz AIKJVFHUVMSHMU-MKJQNKOMSA-N -3 3 630.647 3.848 1 0 KHAFHL CC[C@@H](C)NC(=O)O[C@H]1[C@H](C)O[C@@H](Oc2c(=O)c3c([O-])cc([O-])cc3oc2-c2ccc(O)cc2)[C@H](O)[C@@H]1OC(=O)N[C@@H](C)CC ZINC000084632449 562745548 /nfs/dbraw/zinc/74/55/48/562745548.db2.gz AIKJVFHUVMSHMU-MKJQNKOMSA-N -2 3 630.647 3.848 1 0 KHAFHL CC[C@H](C)NC(=O)O[C@H]1[C@@H](O)[C@H](Oc2c(=O)c3c([O-])cc([O-])cc3oc2-c2ccc([O-])cc2)O[C@@H](C)[C@@H]1OC(=O)N[C@@H](C)CC ZINC000084632450 562745533 /nfs/dbraw/zinc/74/55/33/562745533.db2.gz AIKJVFHUVMSHMU-YIMIWRNXSA-N -3 3 630.647 3.848 1 0 KHAFHL CC[C@H](C)NC(=O)O[C@H]1[C@@H](O)[C@H](Oc2c(=O)c3c([O-])cc([O-])cc3oc2-c2ccc(O)cc2)O[C@@H](C)[C@@H]1OC(=O)N[C@@H](C)CC ZINC000084632450 562745532 /nfs/dbraw/zinc/74/55/32/562745532.db2.gz AIKJVFHUVMSHMU-YIMIWRNXSA-N -2 3 630.647 3.848 1 0 KHAFHL CC[C@@H](C)NC(=O)O[C@H]1[C@@H](O)[C@H](Oc2c(=O)c3c([O-])cc([O-])cc3oc2-c2ccc([O-])cc2)O[C@@H](C)[C@@H]1OC(=O)N[C@H](C)CC ZINC000084632452 562745558 /nfs/dbraw/zinc/74/55/58/562745558.db2.gz AIKJVFHUVMSHMU-BHIFNKHWSA-N -3 3 630.647 3.848 1 0 KHAFHL CC[C@@H](C)NC(=O)O[C@H]1[C@@H](O)[C@H](Oc2c(=O)c3c([O-])cc([O-])cc3oc2-c2ccc(O)cc2)O[C@@H](C)[C@@H]1OC(=O)N[C@H](C)CC ZINC000084632452 562745557 /nfs/dbraw/zinc/74/55/57/562745557.db2.gz AIKJVFHUVMSHMU-BHIFNKHWSA-N -2 3 630.647 3.848 1 0 KHAFHL CC[C@@H](C)NC(=O)O[C@H]1[C@@H](O)[C@H](Oc2c(=O)c3c([O-])cc([O-])cc3oc2-c2ccc([O-])cc2)O[C@@H](C)[C@@H]1OC(=O)N[C@@H](C)CC ZINC000084632453 562745543 /nfs/dbraw/zinc/74/55/43/562745543.db2.gz AIKJVFHUVMSHMU-IKWTVUCSSA-N -3 3 630.647 3.848 1 0 KHAFHL CC[C@@H](C)NC(=O)O[C@H]1[C@@H](O)[C@H](Oc2c(=O)c3c([O-])cc([O-])cc3oc2-c2ccc(O)cc2)O[C@@H](C)[C@@H]1OC(=O)N[C@@H](C)CC ZINC000084632453 562745542 /nfs/dbraw/zinc/74/55/42/562745542.db2.gz AIKJVFHUVMSHMU-IKWTVUCSSA-N -2 3 630.647 3.848 1 0 KHAFHL Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccc(C(=O)[O-])cc3)cc1)C(=O)N2c1cc(=O)[n-]cn1 ZINC000084653150 562746791 /nfs/dbraw/zinc/74/67/91/562746791.db2.gz AVIDRKWFHQXSDT-UHFFFAOYSA-N -2 3 564.602 3.847 1 0 KHAFHL O=S(=O)(Cc1nnc(CS(=O)(=O)c2c[n-]cc2S(=O)(=O)c2ccc(Cl)cc2)s1)[N-]c1ccc(Cl)cc1 ZINC000084654006 562747078 /nfs/dbraw/zinc/74/70/78/562747078.db2.gz GTLLRDMKLFWMHL-UHFFFAOYSA-N -2 3 607.544 3.922 1 0 KHAFHL COc1c(=O)cc2oc(-c3cc(CC=C(C)C)c(O)c(C[C@H](O)C(C)(C)O)c3)c(OC)c([O-])c-2c1[O-] ZINC000084654013 562747111 /nfs/dbraw/zinc/74/71/11/562747111.db2.gz RYRNVVMPKVKDKR-IBGZPJMESA-N -2 3 500.544 3.777 1 0 KHAFHL N[C@@H](CC(=O)[O-])C(=O)Nc1ccc(C(=O)N[C@@H](CCc2ccccc2)C(=O)[O-])cc1OCc1ccc2ccccc2c1 ZINC000084668800 562747782 /nfs/dbraw/zinc/74/77/82/562747782.db2.gz MWKBNPSNSYYVQO-BDYUSTAISA-N -2 3 569.614 3.975 1 0 KHAFHL Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccc(C(=O)[O-])cc3C)nc1)C(=O)N2c1cc(=O)[n-]cn1 ZINC000084706506 562749999 /nfs/dbraw/zinc/74/99/99/562749999.db2.gz ZOSVRRQXIOFCKF-UHFFFAOYSA-N -2 3 579.617 3.550 1 0 KHAFHL N[C@@H](CC(=O)[O-])C(=O)Nc1ccc(C(=O)N[C@H](CC(=O)[O-])Cc2c[nH]c3ccccc23)cc1OCCc1c[nH]c2ccccc12 ZINC000084758460 562752637 /nfs/dbraw/zinc/75/26/37/562752637.db2.gz PSKCGELKIVLDEB-DHLKQENFSA-N -2 3 611.655 3.827 1 0 KHAFHL COc1cc(C(=O)OC[C@H]2O[C@@H](Oc3cc(N[C@H](C)CCC(C)C)c(C(=O)[O-])cc3OC)[C@H](O)[C@@H](O)[C@@H]2O)c(O)c(OCCc2ccccc2)c1[O-] ZINC000085489725 291813510 /nfs/dbraw/zinc/81/35/10/291813510.db2.gz GXJLHNIIAHSUBE-FYWGTBEISA-N -2 3 729.776 3.715 1 0 biogenic,in-vitro KHAFHL O=C([O-])CC(=O)OC[C@@H]1O[C@H](Oc2ccc3c(=O)c(-c4ccc([O-])cc4)coc3c2)[C@@H](OCC2(c3ccccc3)CCCC2)[C@H](O)[C@H]1O ZINC000085504402 565129457 /nfs/dbraw/zinc/12/94/57/565129457.db2.gz OPHNEIVRBFGUGX-UPTJZYPYSA-N -2 3 660.672 3.906 1 0 biogenic,in-vitro KHAFHL CC(=O)c1c(C)cc2cc(C(=O)[O-])cc(O[C@@H]3O[C@H](CO)[C@]4(C[C@@H]5C6=C(CC=C6[C@]6(CCCO)COC[C@@H]7CCC[C@@H]5[C@H]76)CO4)[C@H](O)[C@H]3O)c2c1[O-] ZINC000085511108 291803589 /nfs/dbraw/zinc/80/35/89/291803589.db2.gz OCAKYIVHDCLMKZ-JFMQWHIASA-N -2 3 720.812 3.810 1 0 biogenic,in-vitro KHAFHL CC(=O)c1c(C)cc2cc(C(=O)[O-])cc(O[C@@H]3O[C@H](CO)[C@]4(C[C@@H]5C6=C(CC=C6[C@H]6COC[C@H]7CCC[C@@H]5[C@@H]76)CO4)[C@H](O)[C@H]3O)c2c1[O-] ZINC000085511232 291803587 /nfs/dbraw/zinc/80/35/87/291803587.db2.gz CLMXAGMUHSEPKH-PHOVUZBQSA-N -2 3 662.732 3.667 1 0 biogenic,in-vitro KHAFHL CC(=O)c1c(C)cc2cc(C(=O)[O-])cc(O[C@@H]3O[C@H](CO)[C@](O)(CC[C@H]4CCC[C@@H]5COCC6(CCCC6)[C@H]45)[C@H](O)[C@H]3O)c2c1[O-] ZINC000085511385 291803585 /nfs/dbraw/zinc/80/35/85/291803585.db2.gz LLHZEWWOQXZKNM-HCUHRQLFSA-N -2 3 642.742 3.707 1 0 biogenic,in-vitro KHAFHL CC(=O)c1c(C)cc2cc(C(=O)[O-])cc(O[C@@H]3O[C@H](CO)[C@](O)(CC[C@@H]4CC5(CCCC5)C[C@H]5COCC[C@@H]45)[C@H](O)[C@H]3O)c2c1[O-] ZINC000085511414 291803597 /nfs/dbraw/zinc/80/35/97/291803597.db2.gz WSWJZPCMJMDKLE-WXGNDCMJSA-N -2 3 642.742 3.707 1 0 biogenic,in-vitro KHAFHL Cc1cc2cc(C(=O)[O-])cc(O[C@@H]3O[C@H](CO)[C@](O)(CC[C@@H](C)C4CCOCC4)[C@H](O)[C@H]3O)c2c([O-])c1C(=O)CCc1ccccc1 ZINC000085511583 565135134 /nfs/dbraw/zinc/13/51/34/565135134.db2.gz NNQBGYORBNLVGS-CNGCTUPISA-N -2 3 652.737 3.759 1 0 biogenic,in-vitro KHAFHL CC(=O)c1c(C)cc2cc(C(=O)[O-])cc(O[C@@H]3O[C@@H]4[C@]5(O)CCCC[C@@H]5[C@@H](CCC(C)C)C[C@]4(O)[C@H](O)[C@H]3O)c2c1[O-] ZINC000085511622 560073815 /nfs/dbraw/zinc/07/38/15/560073815.db2.gz PGXRKKRXIKYJJE-OIXPNBSISA-N -2 3 586.678 3.689 1 0 biogenic,in-vitro KHAFHL Cc1cc2cc(C(=O)[O-])cc(O[C@@H]3O[C@H]4[C@](O)(CC[C@@H]5CCCC[C@@]45O)[C@H](O)[C@H]3O)c2c([O-])c1C(=O)CCc1ccccc1 ZINC000085511769 565135150 /nfs/dbraw/zinc/13/51/50/565135150.db2.gz XBNHQEFHWODMDJ-BNNIPZSVSA-N -2 3 606.668 3.639 1 0 biogenic,in-vitro KHAFHL CCCCCC[C@H](C)CC[C@@]1(O)[C@@H](CO)O[C@@H](Oc2cc(C(=O)[O-])cc3cc(C)c(C(C)=O)c([O-])c32)[C@H](O)[C@H]1O ZINC000085511841 560073712 /nfs/dbraw/zinc/07/37/12/560073712.db2.gz WOTOUUPPIOANNZ-BIYNUHGOSA-N -2 3 562.656 3.690 1 0 biogenic,in-vitro KHAFHL C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC(=O)O[C@H]1C[C@H](n2cc(I)c(=O)[n-]c2=O)O[C@@H]1COP(=O)([O-])[O-] ZINC000095536677 562754040 /nfs/dbraw/zinc/75/40/40/562754040.db2.gz QYYKQPBRFARZNN-MZKWEORMSA-N -3 3 806.584 3.754 1 0 KHAFHL COc1c(N2CCN(C(=O)CC(C)(C)c3cc([P@](=O)([O-])CP(=O)([O-])[O-])ccc3OC(C)=O)[C@H](C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c21 ZINC000095548965 562759684 /nfs/dbraw/zinc/75/96/84/562759684.db2.gz OTZFITHIJRLFKX-GOSISDBHSA-N -4 3 751.638 3.544 1 0 KHAFHL COc1c(N2CCN(C(=O)CC(C)(C)c3cc([P@](=O)([O-])CP(=O)([O-])[O-])ccc3OC(C)=O)[C@@H](C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c21 ZINC000095548966 562759658 /nfs/dbraw/zinc/75/96/58/562759658.db2.gz OTZFITHIJRLFKX-SFHVURJKSA-N -4 3 751.638 3.544 1 0 KHAFHL COc1ccc2nccc([C@H](O)CC[C@@H]3CCN(CCSc4sccc4P(=O)([O-])[O-])C[C@@H]3C(=O)[O-])c2c1 ZINC000095576155 562770550 /nfs/dbraw/zinc/77/05/50/562770550.db2.gz IHOOUUMJNNEBDD-QGCDCVKKSA-N -3 3 566.638 3.737 1 0 KHAFHL COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(CCSc4sccc4P(=O)([O-])[O-])C[C@@H]3C(=O)[O-])c2c1 ZINC000095578484 562771272 /nfs/dbraw/zinc/77/12/72/562771272.db2.gz IHOOUUMJNNEBDD-BUVFEPMLSA-N -3 3 566.638 3.737 1 0 KHAFHL CCc1cc(C[C@H](NC(C)=O)C(=O)NCCCCOc2ccc(Br)c([O-])c2C(=O)OC)ccc1N(C(=O)C(=O)[O-])c1ccccc1C(=O)[O-] ZINC000095610932 562784688 /nfs/dbraw/zinc/78/46/88/562784688.db2.gz MWRYPYZKRYCCBQ-DEOSSOPVSA-N -3 3 742.576 3.974 1 0 KHAFHL CCc1cc(C[C@@H](NC(C)=O)C(=O)NCCCCOc2ccc(Br)c([O-])c2C(=O)OC)ccc1N(C(=O)C(=O)[O-])c1ccccc1C(=O)[O-] ZINC000095610933 562784699 /nfs/dbraw/zinc/78/46/99/562784699.db2.gz MWRYPYZKRYCCBQ-XMMPIXPASA-N -3 3 742.576 3.974 1 0 KHAFHL O=C([O-])C(=O)Nc1ccc(C[C@H](c2nc3ccccc3o2)S(=O)(=O)[N-]CCc2ccc(Cl)cc2)cc1 ZINC000096258568 562792923 /nfs/dbraw/zinc/79/29/23/562792923.db2.gz DGAHPCXPAOSKOU-JOCHJYFZSA-N -2 3 527.986 3.950 1 0 KHAFHL O=C([O-])C(=O)Nc1ccc(C[C@@H](c2nc3ccccc3o2)S(=O)(=O)[N-]CCc2ccc(Cl)cc2)cc1 ZINC000096258570 562792913 /nfs/dbraw/zinc/79/29/13/562792913.db2.gz DGAHPCXPAOSKOU-QFIPXVFZSA-N -2 3 527.986 3.950 1 0 KHAFHL CCCC[C@]1(CC)CS(=O)(=O)c2cc(CNCCP(=O)([O-])[O-])c(OC)cc2[C@@H](c2ccccc2)N1 ZINC000096270835 562793402 /nfs/dbraw/zinc/79/34/02/562793402.db2.gz XTLWJZCMALDLAL-JWQCQUIFSA-N -2 3 524.620 3.768 1 0 KHAFHL CCCC[C@]1(CC)CS(=O)(=O)c2cc(CN[C@H](CC(=O)[O-])C(=O)[O-])c(OC)cc2[C@@H](c2ccccc2)N1 ZINC000096270856 562793417 /nfs/dbraw/zinc/79/34/17/562793417.db2.gz XMAQTKVJNKAOMZ-FZBZCGEPSA-N -2 3 532.659 3.518 1 0 KHAFHL CCCC[C@]1(CC)CS(=O)(=O)c2cc(CN[C@@H](CC(=O)[O-])C(=O)[O-])c(OC)cc2[C@@H](c2ccccc2)N1 ZINC000096270860 562793497 /nfs/dbraw/zinc/79/34/97/562793497.db2.gz XMAQTKVJNKAOMZ-MAFNXUKGSA-N -2 3 532.659 3.518 1 0 KHAFHL CCCC[C@]1(CC)CS(=O)(=O)c2cc(CN(CP(=O)([O-])[O-])CP(=O)([O-])[O-])c(OC)cc2[C@@H](c2ccccc2)N1 ZINC000096270872 562793502 /nfs/dbraw/zinc/79/35/02/562793502.db2.gz XKPRRKCIBNCOBV-JWQCQUIFSA-N -4 3 604.599 3.573 1 0 KHAFHL CCCC[C@]1(CC)CS(=O)(=O)c2cc(CNCP(=O)([O-])[O-])c(OC)cc2[C@@H](c2ccccc2)N1 ZINC000096270874 562793474 /nfs/dbraw/zinc/79/34/74/562793474.db2.gz DMZZOWRLYKBJBA-DNQXCXABSA-N -2 3 510.593 3.725 1 0 KHAFHL C[C@H](C(=O)NCc1ccc(C(F)(F)F)nc1SCCC(=O)[O-])c1ccc([N-]S(C)(=O)=O)c(F)c1 ZINC000096939136 562804717 /nfs/dbraw/zinc/80/47/17/562804717.db2.gz IYPKDNOTWWGAAY-NSHDSACASA-N -2 3 523.530 3.598 1 0 KHAFHL C[C@@H](C(=O)NCc1ccc(C(F)(F)F)nc1SCCC(=O)[O-])c1ccc([N-]S(C)(=O)=O)c(F)c1 ZINC000096939137 562804674 /nfs/dbraw/zinc/80/46/74/562804674.db2.gz IYPKDNOTWWGAAY-LLVKDONJSA-N -2 3 523.530 3.598 1 0 KHAFHL Cc1ccc(-c2nn(Cc3ccccc3)c(=O)c(C3=Nc4ccc([N-]S(C)(=O)=O)cc4S(=O)(=O)C3)c2[O-])s1 ZINC000100424916 562806979 /nfs/dbraw/zinc/80/69/79/562806979.db2.gz BFSSGMNSJCONFA-UHFFFAOYSA-N -2 3 570.674 3.603 1 0 KHAFHL CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc([N-]S(=O)(=O)c4ccccc4)ccc3N2)c([O-])c2cccnc21 ZINC000101050649 562808921 /nfs/dbraw/zinc/80/89/21/562808921.db2.gz CPLQQJNXYJHRQS-UHFFFAOYSA-N -2 3 567.649 3.510 1 0 KHAFHL CCC[C@@H](C)n1c(=O)c(C2=Nc3ccc([N-]S(C)(=O)=O)cc3S(=O)(=O)C2)c([O-])c2cc(F)ccc21 ZINC000101657676 562811598 /nfs/dbraw/zinc/81/15/98/562811598.db2.gz RMWWFGOOVLORPC-CYBMUJFWSA-N -2 3 521.592 3.777 1 0 KHAFHL CCC[C@H](C)n1c(=O)c(C2=Nc3ccc([N-]S(C)(=O)=O)cc3S(=O)(=O)C2)c([O-])c2cc(F)ccc21 ZINC000101657678 562811607 /nfs/dbraw/zinc/81/16/07/562811607.db2.gz RMWWFGOOVLORPC-ZDUSSCGKSA-N -2 3 521.592 3.777 1 0 KHAFHL CC(C)(C)CCn1c(=O)c(C2=Nc3ccc([N-]S(C)(=O)=O)cc3S(=O)(=O)C2)c([O-])c2cc(F)ccc21 ZINC000101657680 562811587 /nfs/dbraw/zinc/81/15/87/562811587.db2.gz WPUIEGAXSVPQQK-UHFFFAOYSA-N -2 3 535.619 3.852 1 0 KHAFHL Cc1cc(Cn2c(=O)c(C3=Nc4ccc([N-]S(C)(=O)=O)cc4S(=O)(=O)C3)c([O-])c3cc(F)ccc32)ccc1F ZINC000101666059 562811642 /nfs/dbraw/zinc/81/16/42/562811642.db2.gz YWHZYQZIPUTGRI-UHFFFAOYSA-N -2 3 573.599 3.911 1 0 KHAFHL COc1cc(Cn2c(=O)c(C3=Nc4ccc([N-]S(C)(=O)=O)cc4S(=O)(=O)C3)c([O-])c3cc(F)ccc32)ccc1F ZINC000101720203 562812054 /nfs/dbraw/zinc/81/20/54/562812054.db2.gz BHUAWTXPVKGFJP-UHFFFAOYSA-N -2 3 589.598 3.612 1 0 KHAFHL CS(=O)(=O)c1ccc2c(c1)S(=O)(=O)C=C(c1c([O-])c3cc(F)ccc3n(Cc3ccc(F)cc3)c1=O)[N-]2 ZINC000101720930 562812035 /nfs/dbraw/zinc/81/20/35/562812035.db2.gz ILZLJDKPUFJGNA-UHFFFAOYSA-N -2 3 544.557 3.635 1 0 KHAFHL CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(I)ccc3[N-]2)c([O-])c2ccccc21 ZINC000102002219 562812518 /nfs/dbraw/zinc/81/25/18/562812518.db2.gz MNFFKCPPTICIML-UHFFFAOYSA-N -2 3 537.379 3.919 1 0 KHAFHL COC(=O)CC[C@@H](C(=O)[O-])N1Cc2c(cc([O-])c3c2O[C@]2(C3)[C@H](C)CC[C@H]3C(C)(C)[C@H](O)CC[C@@]32C)C1=O ZINC000103241317 562819598 /nfs/dbraw/zinc/81/95/98/562819598.db2.gz KWODKFGSLAULOG-PFKPZCCCSA-N -2 3 529.630 3.661 1 0 KHAFHL COC(=O)[C@H](CCC(=O)[O-])N1Cc2c(cc([O-])c3c2O[C@]2(C3)[C@H](C)CC[C@H]3C(C)(C)[C@H](O)CC[C@@]32C)C1=O ZINC000103241322 562819575 /nfs/dbraw/zinc/81/95/75/562819575.db2.gz DIPPEYCDTCRFOI-PFKPZCCCSA-N -2 3 529.630 3.661 1 0 KHAFHL CCCCc1ncc(/C=C2/C(=O)[N-]C(=O)N2CCCC)n1Cc1ccc(S(=O)(=O)[N-]C(F)(F)F)cc1 ZINC000103296937 562824567 /nfs/dbraw/zinc/82/45/67/562824567.db2.gz ZJFUGXXNBVDURE-UYRXBGFRSA-N -2 3 527.569 3.765 1 0 KHAFHL O=C([O-])c1cccc(S(=O)(=O)[N-]c2ccc([N-]S(=O)(=O)c3cccc(C(=O)[O-])c3)c3ccccc23)c1 ZINC000141534105 562833617 /nfs/dbraw/zinc/83/36/17/562833617.db2.gz XRIDDHMJUMSHKJ-UHFFFAOYSA-N -4 3 526.548 3.838 1 0 KHAFHL NC(=O)C[C@@H]1NC(=O)C2(CCCCC2)NC(=O)[C@@H](CC(=O)[O-])[C@@H](c2ccc(CP(=O)([O-])[O-])cc2)/C=C/C[C@@H](Cc2cccc3ccccc32)CNC1=O ZINC000150536782 562843993 /nfs/dbraw/zinc/84/39/93/562843993.db2.gz YWOITRAWXNSFNB-FETINEJHSA-N -3 3 746.798 3.806 1 0 KHAFHL O=C(COc1ccc(OCC(=O)n2c(=O)cc([O-])n(-c3ccc(Cl)cc3)c2=S)cc1)n1c(=O)cc([O-])n(-c2ccc(Cl)cc2)c1=S ZINC000150602239 562847281 /nfs/dbraw/zinc/84/72/81/562847281.db2.gz CPQXNNCZHCTMIJ-UHFFFAOYSA-N -2 3 699.550 3.905 1 0 KHAFHL O=C([O-])[C@H](CCc1ccccc1)N[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)C(=O)Nc1nnn[n-]1 ZINC000167313525 562850731 /nfs/dbraw/zinc/85/07/31/562850731.db2.gz WWVPOGKNTZSIHB-GOTSBHOMSA-N -2 3 504.978 3.746 1 0 KHAFHL O=C([O-])[C@H](CCc1ccccc1)N[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)C(=O)Nc1nn[n-]n1 ZINC000167313525 562850730 /nfs/dbraw/zinc/85/07/30/562850730.db2.gz WWVPOGKNTZSIHB-GOTSBHOMSA-N -2 3 504.978 3.746 1 0 KHAFHL CCCC[C@]1(CC)CS(=O)(=O)c2cc(CNC(CC(=O)[O-])CC(=O)[O-])c(N(C)C)cc2[C@@H](c2ccccc2)N1 ZINC000169087498 562851616 /nfs/dbraw/zinc/85/16/16/562851616.db2.gz LRVNUOYKHDNAOI-FQLXRVMXSA-N -2 3 559.729 3.966 1 0 KHAFHL CC(=O)Oc1cc(OS(=O)(=O)[O-])cc(-c2nc3ccccc3c(=O)n2CCCCn2cc(Cn3c(=O)c4ccccc4nc3-c3cc([O-])cc(OS(=O)(=O)[O-])c3)nn2)c1 ZINC000169295424 562852365 /nfs/dbraw/zinc/85/23/65/562852365.db2.gz JTVCLRXFVFYBDC-UHFFFAOYSA-N -3 3 845.825 3.555 1 0 KHAFHL O=C(NCc1cccnc1)c1cnc2ccc(S(=O)(=O)[N-]c3ccc(C(F)(F)F)cc3)cc2c1[O-] ZINC000169312838 562855449 /nfs/dbraw/zinc/85/54/49/562855449.db2.gz YFKKMOOMVNJSPL-UHFFFAOYSA-N -2 3 502.474 3.673 1 0 KHAFHL O=C(NCc1cccnc1)c1c[n-]c2ccc(S(=O)(=O)[N-]c3ccc(C(F)(F)F)cc3)cc2c1=O ZINC000169312838 562855448 /nfs/dbraw/zinc/85/54/48/562855448.db2.gz YFKKMOOMVNJSPL-UHFFFAOYSA-N -2 3 502.474 3.673 1 0 KHAFHL CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(CCOc4cc([O-])c5c(=O)c(-c6ccc(O)cc6)coc5c4)CC3)nc21 ZINC000169337470 562860060 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