smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(C)ccc1S(=O)(=O)[N-]C(=O)[C@@H](c1cn(C)c2cc(C(=O)[O-])ccc12)c1ccc2c(c1)OCO2 ZINC000001487555 561676038 /nfs/dbraw/zinc/67/60/38/561676038.db2.gz RXNZJEAMURXNLG-RUZDIDTESA-N -2 0 536.562 3.559 1 0 KHAFRL COc1cc(C)ccc1S(=O)(=O)[N-]C(=O)[C@H](c1cn(C)c2cc(C(=O)[O-])ccc12)c1ccc2c(c1)OCO2 ZINC000001489982 561676247 /nfs/dbraw/zinc/67/62/47/561676247.db2.gz RXNZJEAMURXNLG-VWLOTQADSA-N -2 0 536.562 3.559 1 0 KHAFRL S=c1[n-]n2c(COc3cc(Cl)c(OCc4nnc5sc(=S)[n-]n45)cc3Cl)nnc2s1 ZINC000001660951 561679169 /nfs/dbraw/zinc/67/91/69/561679169.db2.gz WWRCXWYAGRLPMB-UHFFFAOYSA-N -2 0 519.446 3.727 1 0 KHAFRL O=C([O-])CNC(=O)NCc1ccc(NC(=O)/C=C/c2c(C(=O)[O-])[nH]c3cc(Cl)cc(Cl)c23)cc1 ZINC000001892398 561680135 /nfs/dbraw/zinc/68/01/35/561680135.db2.gz QRDYOSMXKQJZCG-AATRIKPKSA-N -2 0 505.314 3.709 1 0 KHAFRL CCCn1cnnc1[N-]S(=O)(=O)c1cc(C(=O)Nc2ccc(C)cc2)c(Cl)cc1SCC(=O)[O-] ZINC000003611258 561682068 /nfs/dbraw/zinc/68/20/68/561682068.db2.gz MHYBYKMUCCTHJG-UHFFFAOYSA-N -2 0 524.024 3.880 1 0 KHAFRL CCc1cc(C[C@H](NC(C)=O)C(=O)NCCCCOc2cc(Cl)cc(O)c2C(=O)OC)ccc1N(C(=O)C(=O)[O-])c1ccccc1C(=O)[O-] ZINC000003916474 561685026 /nfs/dbraw/zinc/68/50/26/561685026.db2.gz QOPBMVGFMRLORF-DEOSSOPVSA-N -2 0 698.125 3.865 1 0 KHAFRL CC(C)C[C@H]([NH2+][C@@H](CCc1c[nH]c2ccccc12)P(=O)([O-])[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000003931921 561687632 /nfs/dbraw/zinc/68/76/32/561687632.db2.gz MIHCJTSHBDWVAV-KKUQBAQOSA-N -2 0 554.584 3.902 1 0 KHAFRL O=C([O-])CCCCCCCOc1ccc(/C=c2\[nH]c(=O)/c(=C/c3ccc(NC(=O)c4cccs4)cc3)[n-]c2=O)cc1 ZINC000003964377 561691421 /nfs/dbraw/zinc/69/14/21/561691421.db2.gz QWSPAZWVAYSFKE-DQIQZUARSA-N -2 0 573.671 3.839 1 0 KHAFRL CC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@H]1CCCCN(Cc2ccc(-c3cccs3)cc2)C1=O ZINC000003979521 561692245 /nfs/dbraw/zinc/69/22/45/561692245.db2.gz YSDPRODJSWMLSB-DQEYMECFSA-N -2 0 585.619 3.631 1 0 KHAFRL CC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@H]1CCCCN(Cc2ccc(-c3ccccc3)cc2)C1=O ZINC000003979522 561692276 /nfs/dbraw/zinc/69/22/76/561692276.db2.gz GGPXNASQNUOIPB-NSOVKSMOSA-N -2 0 579.590 3.570 1 0 in-vivo KHAFRL CCCCCC[C@H](C(=O)N1C[C@@H](Oc2ccc(CC(=O)[O-])cc2)C[C@H]1C(=O)[O-])n1cnc(NC(=O)c2ccccc2S(=O)(=O)[O-])c1 ZINC000003981046 561692531 /nfs/dbraw/zinc/69/25/31/561692531.db2.gz NVBICAJOAFEGRK-CAOCKLPOSA-N -3 0 656.714 3.654 1 0 KHAFRL CC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@@H](CCC(=O)[O-])c1nc(CC2CCCCC2)cs1 ZINC000003981532 561692551 /nfs/dbraw/zinc/69/25/51/561692551.db2.gz GYFDJQPDNGJSNV-VXKWHMMOSA-N -3 0 567.601 3.507 1 0 KHAFRL CCCCCNC(=O)[C@H](Cc1ccc(OCC(=O)[O-])c(C(=O)[O-])c1)NC(=O)[C@H](Cc1ccccc1)NC(=O)Oc1ccccc1 ZINC000003993705 561693556 /nfs/dbraw/zinc/69/35/56/561693556.db2.gz VMTCAGKZGVDQBV-SVBPBHIXSA-N -2 0 619.671 3.582 1 0 KHAFRL CCCCC/C=C/C/C=C/C=C/C=C/[C@H](SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-])[C@H](O)CCCC(=O)[O-] ZINC000004556652 560198610 /nfs/dbraw/zinc/19/86/10/560198610.db2.gz PYSODLWHFWCFLV-BYDGZHDOSA-N -2 0 568.733 3.661 1 0 in-vitro KHAFRL CC[C@@H]1[C@@H](C)C(=O)N[C@@H]1Cc1[nH]c(Cc2[nH]c(C[C@@H]3NC(=O)[C@@H](CC)[C@@H]3C)c(C)c2CCC(=O)[O-])c(CCC(=O)[O-])c1C ZINC000008551905 560209318 /nfs/dbraw/zinc/20/93/18/560209318.db2.gz VKGRRZVYCXLHII-BABRAHLESA-N -2 0 596.769 3.991 1 0 endogenous,in-vitro KHAFRL CC[C@H]1[C@@H](C)C(=O)N[C@@H]1Cc1[nH]c(Cc2[nH]c(C[C@@H]3NC(=O)[C@@H](CC)[C@@H]3C)c(C)c2CCC(=O)[O-])c(CCC(=O)[O-])c1C ZINC000008551906 560209387 /nfs/dbraw/zinc/20/93/87/560209387.db2.gz VKGRRZVYCXLHII-KPKRLPNHSA-N -2 0 596.769 3.991 1 0 endogenous,in-vitro KHAFRL CC[C@H]1[C@@H](Cc2[nH]c(Cc3[nH]c(C[C@@H]4NC(=O)[C@@H](CC)[C@@H]4C)c(C)c3CCC(=O)[O-])c(CCC(=O)[O-])c2C)NC(=O)[C@H]1C ZINC000008551907 560209404 /nfs/dbraw/zinc/20/94/04/560209404.db2.gz VKGRRZVYCXLHII-BNKVBABMSA-N -2 0 596.769 3.991 1 0 endogenous,in-vitro KHAFRL CC[C@@H]1C(=O)N[C@@H](Cc2[nH]c(Cc3[nH]c(C[C@H]4NC(=O)[C@@H](C)[C@@H]4CC)c(C)c3CCC(=O)[O-])c(CCC(=O)[O-])c2C)[C@H]1C ZINC000008551908 560209344 /nfs/dbraw/zinc/20/93/44/560209344.db2.gz VKGRRZVYCXLHII-UZCFKBPNSA-N -2 0 596.769 3.991 1 0 endogenous,in-vitro KHAFRL COC(=O)c1ccc([N-]S(=O)(=O)c2ccc(-c3ccc(S(=O)(=O)[N-]c4ccc(C(=O)OC)cc4O)cc3)cc2)c(O)c1 ZINC000012403139 561710563 /nfs/dbraw/zinc/71/05/63/561710563.db2.gz QATLRMBGCWVYQD-UHFFFAOYSA-N -2 0 612.638 3.940 1 0 KHAFRL O=C([O-])c1ccc([N-]S(=O)(=O)c2ccc(-c3ccc(S(=O)(=O)[N-]c4ccc(C(=O)[O-])cc4O)cc3)cc2)c(O)c1 ZINC000012403141 561710681 /nfs/dbraw/zinc/71/06/81/561710681.db2.gz JJYKOKNAGCELQR-UHFFFAOYSA-N -4 0 584.584 3.763 1 0 KHAFRL O=C(N[C@H]1CCCCN(Cc2ccc(C(=O)c3ccccc3)cc2)C1=O)c1ccc(OP(=O)([O-])[O-])cc1 ZINC000013440999 561712601 /nfs/dbraw/zinc/71/26/01/561712601.db2.gz ORMBIUNPDUTQQA-DEOSSOPVSA-N -2 0 522.494 3.700 1 0 KHAFRL O=C(N[C@H]1CSCCN(Cc2ccc(-c3ccccc3)cc2)C1=O)c1ccc(OP(=O)([O-])[O-])cc1 ZINC000013441001 561712588 /nfs/dbraw/zinc/71/25/88/561712588.db2.gz GKZSBGGSQWUDFW-QHCPKHFHSA-N -2 0 512.524 3.699 1 0 KHAFRL O=P([O-])([O-])C(F)(F)c1ccc(COCCOCc2ccc(C(F)(F)P(=O)([O-])[O-])cc2)cc1 ZINC000013471101 561713953 /nfs/dbraw/zinc/71/39/53/561713953.db2.gz REVIUJFTTYMXEI-UHFFFAOYSA-N -4 0 502.290 3.874 1 0 KHAFRL CCCCCNC(=O)[C@@H](Cc1ccc(N(C(=O)C(=O)[O-])c2ccccc2C(=O)[O-])c(C(C)C)c1)NC(C)=O ZINC000013519794 561716874 /nfs/dbraw/zinc/71/68/74/561716874.db2.gz ASONNPNGTUIILG-JOCHJYFZSA-N -2 0 525.602 3.611 1 0 KHAFRL CCCCCNC(=O)[C@H](Cc1ccc(N(C(=O)C(=O)[O-])c2ccccc2C(=O)[O-])c(C(C)C)c1)NC(C)=O ZINC000013519799 561716962 /nfs/dbraw/zinc/71/69/62/561716962.db2.gz ASONNPNGTUIILG-QFIPXVFZSA-N -2 0 525.602 3.611 1 0 KHAFRL COc1cccc(-c2cn(-c3ccc(CCO[P@](=O)([O-])C[P@@](=O)([O-])O)cc3)c3ncnc(N)c23)c1 ZINC000013538658 561717998 /nfs/dbraw/zinc/71/79/98/561717998.db2.gz FANHBTVFYGHUDW-UHFFFAOYSA-N -2 0 518.403 3.558 1 0 KHAFRL CC(C)C[C@H](C[P@](=O)([O-])CNC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000013651498 561723159 /nfs/dbraw/zinc/72/31/59/561723159.db2.gz MUHJKRRZVJSPQN-YADHBBJMSA-N -2 0 504.520 3.615 1 0 KHAFRL C[C@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@]3(Cl)[C@@H](Cl)C[C@]2(C)[C@]1(O)C(=O)COP(=O)([O-])[O-] ZINC000013786285 561729971 /nfs/dbraw/zinc/72/99/71/561729971.db2.gz IWXJOGVQEPOQSU-OQQFKVSBSA-N -2 0 507.347 3.529 1 0 KHAFRL Cc1noc([N-]S(=O)(=O)c2ccsc2C(=O)[C@H](CC(=O)[O-])c2cc3c(cc2C)OCO3)c1Cl ZINC000013801670 561730723 /nfs/dbraw/zinc/73/07/23/561730723.db2.gz MFIZRAHAVCBGLA-GFCCVEGCSA-N -2 0 512.949 3.977 1 0 KHAFRL Cc1noc([N-]S(=O)(=O)c2ccsc2C(=O)[C@@H](CC(=O)[O-])c2cc3c(cc2C)OCO3)c1Cl ZINC000013801673 561730691 /nfs/dbraw/zinc/73/06/91/561730691.db2.gz MFIZRAHAVCBGLA-LBPRGKRZSA-N -2 0 512.949 3.977 1 0 KHAFRL CCCCC1=NC2(CCN(C(=O)CC(=O)[O-])CC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000013833580 561733854 /nfs/dbraw/zinc/73/38/54/561733854.db2.gz JCOCFIHBICMSOA-UHFFFAOYSA-N -2 0 505.571 3.819 1 0 KHAFRL O=c1cnn(-c2cc(Cl)c(Oc3ccc([O-])c(S(=O)(=O)N4[C@@H]5CC[C@H]4CC4(CCCO4)C5)c3)c(Cl)c2)c(=O)[n-]1 ZINC000014140251 581098087 /nfs/dbraw/zinc/09/80/87/581098087.db2.gz JHJHCOACTCIKNP-NECONGCYSA-N -2 0 595.461 3.590 1 0 KHAFRL CC(C)C[C@H]([NH2+][C@H](CCc1c[nH]c2ccccc12)P(=O)([O-])[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000014276939 561738920 /nfs/dbraw/zinc/73/89/20/561738920.db2.gz MIHCJTSHBDWVAV-GSDHBNRESA-N -2 0 554.584 3.902 1 0 KHAFRL CCCCCNC(=O)[C@@H](Cc1ccc(N(C(=O)C(=O)[O-])c2ccccc2C(=O)[O-])c2ccccc12)NC(C)=O ZINC000014880081 561739909 /nfs/dbraw/zinc/73/99/09/561739909.db2.gz UESXELNYBIOROE-HSZRJFAPSA-N -2 0 533.581 3.641 1 0 in-vivo KHAFRL CCCCCNC(=O)[C@H](Cc1ccc(N(C(=O)C(=O)[O-])c2ccccc2C(=O)[O-])c2ccccc12)NC(C)=O ZINC000014880083 561739994 /nfs/dbraw/zinc/73/99/94/561739994.db2.gz UESXELNYBIOROE-QHCPKHFHSA-N -2 0 533.581 3.641 1 0 in-vivo KHAFRL C=Cc1c(C)c(C=C2NC(=O)C(CCC(=O)[O-])=C2C)[nH]c1C=c1[nH]c(=CC2=NC(=O)C(CCC(=O)[O-])=C2C)c(C=C)c1C ZINC000014880505 560227323 /nfs/dbraw/zinc/22/73/23/560227323.db2.gz ISQGGWQAVOHBFX-BGSBWKAWSA-N -2 0 582.657 3.669 1 0 in-vitro KHAFRL O=C([O-])CCCCCN1C(=O)N(CCCCCC(=O)[O-])[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1 ZINC000014907365 561740178 /nfs/dbraw/zinc/74/01/78/561740178.db2.gz XGEGDSLAQZJGCW-HHGOQMMWSA-N -2 0 554.684 3.958 1 0 KHAFRL O=C([O-])C[C@H](NC(=O)c1ccc(CNS(=O)(=O)c2cccc(C(=O)[O-])c2)s1)C(=O)CSCc1ccccc1Cl ZINC000014942812 561740263 /nfs/dbraw/zinc/74/02/63/561740263.db2.gz MSOSPLTZVVLJDB-FQEVSTJZSA-N -2 0 611.119 3.654 1 0 KHAFRL COCCOCCC(CCOCCOC)c1cc([O-])c([C@H](c2cccc([N-]S(=O)(=O)c3cn(C)cn3)c2)C2CC2)c(=O)o1 ZINC000014943333 561741441 /nfs/dbraw/zinc/74/14/41/561741441.db2.gz KHHLYBOHRSWBOZ-NDEPHWFRSA-N -2 0 619.737 3.611 1 0 KHAFRL COCCOCCC(CCOCCOC)c1cc([O-])c([C@@H](c2cccc([N-]S(=O)(=O)c3cn(C)cn3)c2)C2CC2)c(=O)o1 ZINC000014943334 561741449 /nfs/dbraw/zinc/74/14/49/561741449.db2.gz KHHLYBOHRSWBOZ-MUUNZHRXSA-N -2 0 619.737 3.611 1 0 KHAFRL CC[C@@H](CCOCCOC)c1cc([O-])c([C@H](c2cccc([N-]S(=O)(=O)c3cn(C)cn3)c2)C2CC2)c(=O)o1 ZINC000014943339 561741420 /nfs/dbraw/zinc/74/14/20/561741420.db2.gz SMABGRXWDGFPEH-BVZFJXPGSA-N -2 0 545.658 3.968 1 0 KHAFRL CC[C@H](CCOCCOC)c1cc([O-])c([C@H](c2cccc([N-]S(=O)(=O)c3cn(C)cn3)c2)C2CC2)c(=O)o1 ZINC000014943340 561741471 /nfs/dbraw/zinc/74/14/71/561741471.db2.gz SMABGRXWDGFPEH-CJAUYULYSA-N -2 0 545.658 3.968 1 0 KHAFRL CC[C@@H](CCOCCOC)c1cc([O-])c([C@@H](c2cccc([N-]S(=O)(=O)c3cn(C)cn3)c2)C2CC2)c(=O)o1 ZINC000014943341 561741513 /nfs/dbraw/zinc/74/15/13/561741513.db2.gz SMABGRXWDGFPEH-AVRWGWEMSA-N -2 0 545.658 3.968 1 0 KHAFRL CC[C@H](CCOCCOC)c1cc([O-])c([C@@H](c2cccc([N-]S(=O)(=O)c3cn(C)cn3)c2)C2CC2)c(=O)o1 ZINC000014943342 561741507 /nfs/dbraw/zinc/74/15/07/561741507.db2.gz SMABGRXWDGFPEH-IQGLISFBSA-N -2 0 545.658 3.968 1 0 KHAFRL 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 561742363 /nfs/dbraw/zinc/74/23/63/561742363.db2.gz ILEACBRDEQKZPX-IIBYNOLFSA-N -2 0 588.491 3.749 1 0 KHAFRL CC(C)OC(=O)c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@@H]2CCC[C@H]2NC(=O)c2ccc(O)cc2)cc1O ZINC000014944193 561742337 /nfs/dbraw/zinc/74/23/37/561742337.db2.gz XDTAJQIDTGQFQG-HYBUGGRVSA-N -2 0 563.559 3.813 1 0 KHAFRL CCCCCNC(=O)[C@H](Cc1ccc(N(C(=O)C(=O)[O-])c2ccccc2C(=O)[O-])cc1)NC(=O)OC(C)(C)C ZINC000014954156 561746899 /nfs/dbraw/zinc/74/68/99/561746899.db2.gz IVZJQFCTICWGAA-NRFANRHFSA-N -2 0 541.601 3.876 1 0 KHAFRL CCc1cc(C[C@@H](NC(C)=O)C(=O)NCc2ccc(Cl)cc2)ccc1N(C(=O)C(=O)[O-])c1ccccc1C(=O)[O-] ZINC000014959585 561748226 /nfs/dbraw/zinc/74/82/26/561748226.db2.gz YARPRBODHCWFAE-HSZRJFAPSA-N -2 0 566.010 3.714 1 0 KHAFRL CCc1cc(C[C@H](NC(C)=O)C(=O)NCc2ccc(Cl)cc2)ccc1N(C(=O)C(=O)[O-])c1ccccc1C(=O)[O-] ZINC000014959589 561748266 /nfs/dbraw/zinc/74/82/66/561748266.db2.gz YARPRBODHCWFAE-QHCPKHFHSA-N -2 0 566.010 3.714 1 0 KHAFRL CCn1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c(C)c1C(=O)NCc1ccc(C(=O)[O-])cc1 ZINC000014967828 561750330 /nfs/dbraw/zinc/75/03/30/561750330.db2.gz MFLMXRSHJVIMRF-DHIUTWEWSA-N -2 0 540.588 3.770 1 0 in-vitro KHAFRL CCCCCC[C@@H](C(=O)N1C[C@@H](Oc2ccc(CC(=O)[O-])cc2)C[C@H]1C(=O)[O-])n1cnc(NC(=O)c2ccccc2S(=O)(=O)[O-])c1 ZINC000025970786 561763262 /nfs/dbraw/zinc/76/32/62/561763262.db2.gz NVBICAJOAFEGRK-HVCNVCAESA-N -3 0 656.714 3.654 1 0 KHAFRL O=P([O-])([O-])C(F)(F)c1ccc(CC(Cc2ccc(C(F)(F)P(=O)([O-])[O-])cc2)(c2nn[nH]n2)n2nnc3ccccc32)cc1 ZINC000025989450 561764583 /nfs/dbraw/zinc/76/45/83/561764583.db2.gz NFYJBAFWWYMJRQ-UHFFFAOYSA-N -4 0 641.415 3.627 1 0 KHAFRL O=C([O-])CCCCCCCOc1ccc(/C=c2/[nH]c(=O)/c(=C/c3ccc(NC(=O)c4cccs4)cc3)[n-]c2=O)cc1 ZINC000026004621 561765459 /nfs/dbraw/zinc/76/54/59/561765459.db2.gz QWSPAZWVAYSFKE-GAHATOAQSA-N -2 0 573.671 3.839 1 0 KHAFRL O=C(CCC(=O)Nc1ccc(S(=O)(=O)[O-])c2ccccc12)Nc1ccc(S(=O)(=O)[O-])c2ccccc12 ZINC000026150435 561767547 /nfs/dbraw/zinc/76/75/47/561767547.db2.gz AKHDEMMUTKOOIE-UHFFFAOYSA-N -2 0 528.564 3.844 1 0 KHAFRL O=C([O-])CCC[C@@H]1C=C[C@@H](C(=O)N[C@@H](Cc2ccc3sccc(=O)c3c2)C(=O)[O-])n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c(=O)n21 ZINC000026171353 561769977 /nfs/dbraw/zinc/76/99/77/561769977.db2.gz UEPSGSINRCDFMI-UIUQJESISA-N -2 0 682.711 3.887 1 0 KHAFRL O=C([O-])CCC[C@@H]1C=C[C@H](C(=O)N[C@@H](Cc2ccc3sccc(=O)c3c2)C(=O)[O-])n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c(=O)n21 ZINC000026171361 561770013 /nfs/dbraw/zinc/77/00/13/561770013.db2.gz UEPSGSINRCDFMI-KEKPKEOLSA-N -2 0 682.711 3.887 1 0 KHAFRL O=C([O-])c1c(Br)c(Br)c(Br)c(Br)c1S(=O)(=O)[N-]CCc1c[nH]cn1 ZINC000026173981 561770563 /nfs/dbraw/zinc/77/05/63/561770563.db2.gz NTTUZHFAEABGCF-UHFFFAOYSA-N -2 0 610.904 3.679 1 0 KHAFRL 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)cc1O ZINC000026189209 561773162 /nfs/dbraw/zinc/77/31/62/561773162.db2.gz IZFHIESPAZLVPS-PXDATVDWSA-N -2 0 635.622 3.952 1 0 KHAFRL CCCCCNC(=O)[C@@H](Cc1ccc(N(C(=O)C(=O)[O-])c2ccccc2C(=O)[O-])cc1)NC(=O)OC(C)(C)C ZINC000026247233 561773460 /nfs/dbraw/zinc/77/34/60/561773460.db2.gz IVZJQFCTICWGAA-OAQYLSRUSA-N -2 0 541.601 3.876 1 0 KHAFRL 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)NC[P@@](=O)([O-])O ZINC000026254324 561774550 /nfs/dbraw/zinc/77/45/50/561774550.db2.gz NGYRTKOLVBBKJU-CBZDDYMGSA-N -2 0 728.865 3.677 1 0 KHAFRL 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)NC[P@@](=O)([O-])O ZINC000026254330 561774601 /nfs/dbraw/zinc/77/46/01/561774601.db2.gz NGYRTKOLVBBKJU-YSHJAZSQSA-N -2 0 728.865 3.677 1 0 KHAFRL CC(C)[C@H](NC(=O)[C@@H](NC(=O)CCCC(=O)[O-])C1CCCCC1)C(=O)N1C[C@H](OCc2cccc3ccccc32)C[C@H]1C(=O)NC1(C(=O)[O-])CC1 ZINC000026383157 561783674 /nfs/dbraw/zinc/78/36/74/561783674.db2.gz FSRLCSJYVRNQGM-SHDQMJQSSA-N -2 0 706.837 3.520 1 0 KHAFRL CC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)c1nc(Cc2ccccc2)no1 ZINC000026394292 561786520 /nfs/dbraw/zinc/78/65/20/561786520.db2.gz FYDRPXDIJDDVAW-SVBPBHIXSA-N -2 0 603.572 3.761 1 0 KHAFRL CC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@@H](CCC(=O)[O-])c1ncc(CC2CCCCC2)s1 ZINC000026397495 561787392 /nfs/dbraw/zinc/78/73/92/561787392.db2.gz JBIVRCGRBMGLAN-VXKWHMMOSA-N -3 0 567.601 3.507 1 0 KHAFRL CCCCCc1noc([C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(OP(=O)([O-])[O-])cc2)NC(C)=O)n1 ZINC000026401330 561788440 /nfs/dbraw/zinc/78/84/40/561788440.db2.gz HZYSHPCACQCLMS-DQEYMECFSA-N -2 0 583.582 3.903 1 0 KHAFRL CC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)c1nc(CCC(C)C)no1 ZINC000026401333 561788522 /nfs/dbraw/zinc/78/85/22/561788522.db2.gz USKJLNXFFFBHEB-DQEYMECFSA-N -2 0 583.582 3.758 1 0 KHAFRL CCCCc1nc(SC)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]S(=O)(=O)CC)cc1 ZINC000026471062 561790495 /nfs/dbraw/zinc/79/04/95/561790495.db2.gz KUNPKCFWDWQBGU-UHFFFAOYSA-N -2 0 551.712 3.989 1 0 KHAFRL O=C([O-])[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)C1(Cc2nnn[n-]2)CCCC1 ZINC000026497117 561794511 /nfs/dbraw/zinc/79/45/11/561794511.db2.gz MLTQXKGCIHVSQE-SFHVURJKSA-N -2 0 531.400 3.674 1 0 KHAFRL CC[C@H](C)C[C@H](C)CCC(=O)O[C@@H]1[C@@H](O)[C@]2(CC/C(C)=C/[C@@H](C)Cc3ccccc3)O[C@@]1(C(=O)[O-])[C@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2 ZINC000026501106 561795442 /nfs/dbraw/zinc/79/54/42/561795442.db2.gz RMQPUKIVBHSFBZ-DMDUIUJZSA-N -3 0 634.719 3.566 1 0 KHAFRL O=C([O-])COc1c(I)cc(C[C@@H](C(=O)[O-])c2ccccc2)cc1I ZINC000026567153 561797235 /nfs/dbraw/zinc/79/72/35/561797235.db2.gz LJFYSGQRASMXDO-GFCCVEGCSA-N -2 0 552.102 3.770 1 0 KHAFRL O=C([O-])COc1c(I)cc(C[C@H](C(=O)[O-])c2ccccc2)cc1I ZINC000026567158 561797299 /nfs/dbraw/zinc/79/72/99/561797299.db2.gz LJFYSGQRASMXDO-LBPRGKRZSA-N -2 0 552.102 3.770 1 0 KHAFRL CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(C(F)(F)C(=O)[O-])cc1)NC(=O)[C@H](CCC(=O)[O-])NC(=O)OCC1c2ccccc2-c2ccccc21)C(N)=O ZINC000026576376 561800242 /nfs/dbraw/zinc/80/02/42/561800242.db2.gz ZWUSJSVXDLRIGK-DTXPUJKBSA-N -2 0 722.742 3.679 1 0 KHAFRL 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 561806695 /nfs/dbraw/zinc/80/66/95/561806695.db2.gz ILEACBRDEQKZPX-IERDGZPVSA-N -2 0 588.491 3.749 1 0 KHAFRL 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 561806849 /nfs/dbraw/zinc/80/68/49/561806849.db2.gz ILEACBRDEQKZPX-KKSFZXQISA-N -2 0 588.491 3.749 1 0 KHAFRL 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 561806790 /nfs/dbraw/zinc/80/67/90/561806790.db2.gz ILEACBRDEQKZPX-HRAATJIYSA-N -2 0 588.491 3.749 1 0 KHAFRL O=C([O-])[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](Cc1ccc2ccccc2c1)[NH2+]CP(=O)([O-])[O-] ZINC000026646790 561807669 /nfs/dbraw/zinc/80/76/69/561807669.db2.gz IEBMXVZQILSQHG-SVBPBHIXSA-N -2 0 532.533 3.955 1 0 KHAFRL CCO[P@](=O)([O-])N[C@H](C(=O)N[C@@H](Cc1ccc(OCc2cc(Cl)cc(Cl)c2)cc1)C(=O)NCC(=O)[O-])[C@@H](C)CC ZINC000026651106 561808482 /nfs/dbraw/zinc/80/84/82/561808482.db2.gz PBJVRNRBXYSPTD-DQLWACAZSA-N -2 0 618.451 3.942 1 0 KHAFRL CCO[P@](=O)([O-])N[C@H](C(=O)N[C@H](Cc1ccc(OCc2cc(Cl)cc(Cl)c2)cc1)C(=O)NCC(=O)[O-])[C@@H](C)CC ZINC000026651116 561808493 /nfs/dbraw/zinc/80/84/93/561808493.db2.gz PBJVRNRBXYSPTD-IGUJJWBZSA-N -2 0 618.451 3.942 1 0 KHAFRL CCO[P@](=O)([O-])N[C@H](C(=O)N[C@@H](Cc1ccc(OCC(=O)N(Cc2ccccc2)Cc2ccccc2)cc1)C(=O)NCC(=O)[O-])[C@@H](C)CC ZINC000026651607 561808400 /nfs/dbraw/zinc/80/84/00/561808400.db2.gz WCKRFQADCVVTBM-DYMXRVJRSA-N -2 0 696.738 3.664 1 0 KHAFRL CCO[P@](=O)([O-])N[C@H](C(=O)N[C@H](Cc1ccc(OCC(=O)N(Cc2ccccc2)Cc2ccccc2)cc1)C(=O)NCC(=O)[O-])[C@@H](C)CC ZINC000026651617 561808479 /nfs/dbraw/zinc/80/84/79/561808479.db2.gz WCKRFQADCVVTBM-AUDQHHLHSA-N -2 0 696.738 3.664 1 0 KHAFRL Cc1cc(C)nc(O[C@H](C(=O)[O-])[C@@]2(c3ccccc3)NCC(=O)N(Cc3ccc(C(=O)[O-])cc3)c3ccccc32)n1 ZINC000026666392 561811261 /nfs/dbraw/zinc/81/12/61/561811261.db2.gz RITJHYCZRLLXJJ-JOMNFKBKSA-N -2 0 552.587 3.704 1 0 KHAFRL O=C([O-])C(Oc1ccc(C(=O)N(Cc2ccc3c(c2)OCO3)[C@@H](C(=O)NC2CCCCC2)c2ccc(OC[P@](=O)([O-])O)cc2)cc1)C(=O)[O-] ZINC000026674761 561813540 /nfs/dbraw/zinc/81/35/40/561813540.db2.gz HBPDSFLHPCTJIM-MUUNZHRXSA-N -3 0 698.618 3.679 1 0 KHAFRL O=C([O-])C(Oc1ccc(C(=O)N(Cc2ccc3c(c2)OCO3)[C@H](C(=O)NC2CCCCC2)c2ccc(OC[P@](=O)([O-])O)cc2)cc1)C(=O)[O-] ZINC000026674764 561813611 /nfs/dbraw/zinc/81/36/11/561813611.db2.gz HBPDSFLHPCTJIM-NDEPHWFRSA-N -3 0 698.618 3.679 1 0 KHAFRL O=C([O-])C(Oc1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2ccc3c(c2)OCO3)C(=O)c2ccc(C[P@](=O)([O-])O)cc2)cc1)C(=O)[O-] ZINC000026726698 561816011 /nfs/dbraw/zinc/81/60/11/561816011.db2.gz HXNTYFOEOIDXFF-MUUNZHRXSA-N -3 0 682.619 3.842 1 0 KHAFRL O=C([O-])C(Oc1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccc3c(c2)OCO3)C(=O)c2ccc(C[P@](=O)([O-])O)cc2)cc1)C(=O)[O-] ZINC000026726701 561816020 /nfs/dbraw/zinc/81/60/20/561816020.db2.gz HXNTYFOEOIDXFF-NDEPHWFRSA-N -3 0 682.619 3.842 1 0 KHAFRL CC(=O)N[C@@H](Cc1ccc(C(F)(F)P(=O)([O-])[O-])cc1)C(=O)N[C@H]1CCCCN(CCCC2CCCCC2)C1=O ZINC000026742601 561818418 /nfs/dbraw/zinc/81/84/18/561818418.db2.gz FFADFKAUBUZNPR-ZEQRLZLVSA-N -2 0 571.602 3.819 1 0 KHAFRL COc1c2c(c(-c3c4c(c(OC)c(Br)c3C(=O)[O-])OCO4)c(C(=O)[O-])c1Br)OCO2 ZINC000026751220 561819676 /nfs/dbraw/zinc/81/96/76/561819676.db2.gz OXSLDUKIIUBYJV-UHFFFAOYSA-N -2 0 548.092 3.750 1 0 KHAFRL C[C@H](NC(=O)[C@@H](CC(=O)[O-])Cc1ccc(OP(=O)([O-])[O-])cc1)c1nc(Cc2ccc(Cl)c(Cl)c2)no1 ZINC000026822476 561821374 /nfs/dbraw/zinc/82/13/74/561821374.db2.gz NIDUTTNSDGHCTD-SWLSCSKDSA-N -3 0 558.311 3.950 1 0 KHAFRL C[C@H](NC(=O)[C@@H](CC(=O)[O-])Cc1ccc(OP(=O)([O-])[O-])cc1)c1nc(Cc2ccc(C(F)(F)F)cc2)no1 ZINC000026823908 561821609 /nfs/dbraw/zinc/82/16/09/561821609.db2.gz ZAPSYTZFCCPQMZ-XJKSGUPXSA-N -3 0 557.418 3.662 1 0 KHAFRL COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc1ccc(N(C[C@@H](C(=O)[O-])c2ccccc2)C(=O)C(=O)[O-])cc1)NC(=O)OC(C)(C)C ZINC000026843352 561826127 /nfs/dbraw/zinc/82/61/27/561826127.db2.gz SANMLOZPJODERW-SXOMAYOGSA-N -2 0 721.760 3.876 1 0 KHAFRL COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc1ccc(N(C[C@H](C(=O)[O-])c2ccccc2)C(=O)C(=O)[O-])cc1)NC(=O)OC(C)(C)C ZINC000026843359 561826154 /nfs/dbraw/zinc/82/61/54/561826154.db2.gz SANMLOZPJODERW-SVBPBHIXSA-N -2 0 721.760 3.876 1 0 KHAFRL CC[C@H](C)C[C@H](C)CCC(=O)O[C@@H]1[C@@H](O)[C@]2(CC[C@@H](C)C[C@@H](C)Cc3ccccc3)O[C@@]1(C(=O)[O-])[C@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2 ZINC000026966796 561830050 /nfs/dbraw/zinc/83/00/50/561830050.db2.gz BFUDPJYARCDXIH-ZYAYHBPESA-N -3 0 636.735 3.646 1 0 KHAFRL CC[C@H](C)C[C@H](C)CCC(=O)O[C@@H]1[C@@H](O)[C@]2(CC[C@H](C)C[C@@H](C)Cc3ccccc3)O[C@@]1(C(=O)[O-])[C@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2 ZINC000026966808 561830078 /nfs/dbraw/zinc/83/00/78/561830078.db2.gz BFUDPJYARCDXIH-PEKCZMSWSA-N -3 0 636.735 3.646 1 0 KHAFRL CCc1cc(C[C@@H](NC(C)=O)C(=O)NCCCCOc2cc(Cl)cc(O)c2C(=O)OC)ccc1N(C(=O)C(=O)[O-])c1ccccc1C(=O)[O-] ZINC000027091215 561837250 /nfs/dbraw/zinc/83/72/50/561837250.db2.gz QOPBMVGFMRLORF-XMMPIXPASA-N -2 0 698.125 3.865 1 0 KHAFRL CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)c3cccc(Cc4cc(Cl)cc(Cc5ccccc5O)c4[O-])c3O)[C@H]2SC1 ZINC000027092223 561837445 /nfs/dbraw/zinc/83/74/45/561837445.db2.gz OGLFJZJSTGDKBY-AYWVHJORSA-N -2 0 639.082 3.554 1 0 KHAFRL CCc1cc(C[C@@H](NC(C)=O)C(=O)NCCCCOc2ccccc2C(=O)OC)ccc1N(C(=O)C(=O)[O-])c1ccccc1C(=O)[O-] ZINC000027096326 561837984 /nfs/dbraw/zinc/83/79/84/561837984.db2.gz DSRLMHVYLXRMRL-AREMUKBSSA-N -2 0 647.681 3.506 1 0 KHAFRL CCc1cc(C[C@H](NC(C)=O)C(=O)NCCCCOc2ccccc2C(=O)OC)ccc1N(C(=O)C(=O)[O-])c1ccccc1C(=O)[O-] ZINC000027096334 561837964 /nfs/dbraw/zinc/83/79/64/561837964.db2.gz DSRLMHVYLXRMRL-SANMLTNESA-N -2 0 647.681 3.506 1 0 KHAFRL O=c1cnn(-c2cc(Cl)c(Oc3ccc([O-])c(S(=O)(=O)n4ccc5ccccc54)c3)c(Cl)c2)c(=O)[n-]1 ZINC000027214608 561847984 /nfs/dbraw/zinc/84/79/84/561847984.db2.gz HYRSLPMNIPZXSK-UHFFFAOYSA-N -2 0 545.360 3.917 1 0 KHAFRL CC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@@H]1CCCCc2cc(OCC3CCCCC3)c(C(N)=O)cc21 ZINC000027214908 561848025 /nfs/dbraw/zinc/84/80/25/561848025.db2.gz PDEMYBVNPCHJGZ-SXOMAYOGSA-N -2 0 601.637 3.847 1 0 KHAFRL O=c1cnn(-c2cc(Cl)c(Oc3ccc(O)c(S(=O)(=O)[N-]c4ccccc4)c3)c(Cl)c2)c(=O)[n-]1 ZINC000027300136 561848931 /nfs/dbraw/zinc/84/89/31/561848931.db2.gz WXZZOFUBDRCHGZ-UHFFFAOYSA-N -2 0 521.338 3.526 1 0 KHAFRL CN([C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)[O-])S(=O)(=O)c1ccccc1 ZINC000027300780 561848989 /nfs/dbraw/zinc/84/89/89/561848989.db2.gz JMRHAIGRROKJRA-ZEQRLZLVSA-N -2 0 609.484 3.848 1 0 KHAFRL O=C([O-])CN(CC(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)[O-])S(=O)(=O)c1cccs1 ZINC000027304701 561849386 /nfs/dbraw/zinc/84/93/86/561849386.db2.gz YKDBMBISKSKBIS-FQEVSTJZSA-N -2 0 601.486 3.521 1 0 KHAFRL O=C([O-])CN(CC(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)[O-])S(=O)(=O)c1ccc(F)cc1 ZINC000027308518 561850216 /nfs/dbraw/zinc/85/02/16/561850216.db2.gz KFKKFCVUQZXZEI-QHCPKHFHSA-N -2 0 613.447 3.599 1 0 KHAFRL CC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@@H](C)c1nc(Cc2ccc(Br)c(Br)c2)no1 ZINC000027327751 561854079 /nfs/dbraw/zinc/85/40/79/561854079.db2.gz NSKPEPQEMBPVKD-BUXKBTBVSA-N -2 0 646.229 3.582 1 0 KHAFRL O=C(Cc1ccccc1)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@@H](CO)c1nc(Cc2ccc(Cl)c(Cl)c2)no1 ZINC000027416998 561857230 /nfs/dbraw/zinc/85/72/30/561857230.db2.gz OBKJDPLCBADFLQ-ZEQRLZLVSA-N -2 0 649.424 3.559 1 0 KHAFRL CCCCCN(CCCCC)C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(C(F)(F)P(=O)([O-])[O-])cc1)NC(C)=O)C(C)C ZINC000027430594 561859219 /nfs/dbraw/zinc/85/92/19/561859219.db2.gz QRHWWAQMSUUIEX-MZBJOSPHSA-N -2 0 646.713 3.815 1 0 KHAFRL CCCCCCN(CCCCCC)C(=O)[C@@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(OP(=O)([O-])[O-])cc1)NC(C)=O)C(C)C ZINC000027432414 561859517 /nfs/dbraw/zinc/85/95/17/561859517.db2.gz WKENBZRMFRFVRD-UIUQJESISA-N -2 0 640.759 3.840 1 0 KHAFRL CCCCCCN(CCCCCC)C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(OP(=O)([O-])[O-])cc1)NC(C)=O)C(C)C ZINC000027442784 561860990 /nfs/dbraw/zinc/86/09/90/561860990.db2.gz WKENBZRMFRFVRD-RNCAPKPVSA-N -2 0 640.759 3.840 1 0 KHAFRL CC(C)=CCC/C(C)=C/CC/C(C)=C/C[P@@](=O)([O-])OCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)[O-])C(C)C ZINC000027517619 561861399 /nfs/dbraw/zinc/86/13/99/561861399.db2.gz GPRJPXNFCXSJPG-FYWFNSJESA-N -2 0 643.759 3.841 1 0 KHAFRL CCCCCC[C@H](C(=O)N1C[C@@H](Oc2ccc(CC[P@@](=O)([O-])O)cc2)C[C@H]1C(=O)[O-])n1cnc(NC(=O)c2ccccc2S(=O)(=O)[O-])c1 ZINC000027518996 561862808 /nfs/dbraw/zinc/86/28/08/561862808.db2.gz AHVBCXNTEARNKF-DMDYGQEQSA-N -3 0 706.711 3.747 1 0 KHAFRL CCCCCC[C@H](C(=O)N1C[C@@H](Oc2ccccc2CC(=O)[O-])C[C@H]1C(=O)[O-])n1cnc(NC(=O)c2ccccc2S(=O)(=O)[O-])c1 ZINC000027520109 561863381 /nfs/dbraw/zinc/86/33/81/561863381.db2.gz QXGOCZVJFGSCFZ-QTJGBDASSA-N -3 0 656.714 3.654 1 0 KHAFRL CCCCCC[C@H](C(=O)N1C[C@@H](Oc2ccc(C(=O)[O-])cc2)C[C@H]1C(=O)[O-])n1cnc(NC(=O)c2ccccc2S(=O)(=O)[O-])c1 ZINC000027520782 561863773 /nfs/dbraw/zinc/86/37/73/561863773.db2.gz HHFYOGBTLFTWQX-QTJGBDASSA-N -3 0 642.687 3.725 1 0 in-vitro KHAFRL CCCCCC[C@H](C(=O)N1C[C@@H](Oc2ccc3c(c2)OCO3)C[C@H]1C(=O)[O-])n1cnc(NC(=O)c2ccccc2S(=O)(=O)[O-])c1 ZINC000027521882 561864212 /nfs/dbraw/zinc/86/42/12/561864212.db2.gz HHYJCYKKPKCKFR-WWNPGLIZSA-N -2 0 642.687 3.755 1 0 KHAFRL CCCCCC[C@H](C(=O)N1C[C@@H](Oc2cccc(CC(=O)[O-])c2)C[C@H]1C(=O)[O-])n1cnc(NC(=O)c2ccccc2S(=O)(=O)[O-])c1 ZINC000027521884 561864143 /nfs/dbraw/zinc/86/41/43/561864143.db2.gz ZFSWIYPOUBXJBM-CAOCKLPOSA-N -3 0 656.714 3.654 1 0 KHAFRL CCCCCC[C@H](C(=O)N1C[C@@H](Oc2ccc(C[P@@](=O)([O-])O)cc2)C[C@H]1C(=O)[O-])n1cnc(NC(=O)c2ccccc2S(=O)(=O)[O-])c1 ZINC000027522009 561864288 /nfs/dbraw/zinc/86/42/88/561864288.db2.gz HTKQWWHAAOBXEQ-CAOCKLPOSA-N -3 0 692.684 3.704 1 0 KHAFRL Cc1cc(CNS(=O)(=O)c2ccc(O)c(C(=O)[O-])c2)sc1C(=O)N[C@@H](CC(=O)[O-])C(=O)CSCc1ccccc1Cl ZINC000027553709 561868763 /nfs/dbraw/zinc/86/87/63/561868763.db2.gz PZMBYHSWPUMKMR-FQEVSTJZSA-N -2 0 641.145 3.668 1 0 KHAFRL CN(Cc1ccc(C(=O)N[C@@H](CC(=O)[O-])C(=O)CSCc2ccccc2Cl)s1)S(=O)(=O)c1ccc(O)c(C(=O)[O-])c1 ZINC000027558697 561870107 /nfs/dbraw/zinc/87/01/07/561870107.db2.gz MKCPZCBJTCEQFQ-FQEVSTJZSA-N -2 0 641.145 3.702 1 0 KHAFRL O=C([O-])C[C@H](NC(=O)c1ccc(CNS(=O)(=O)c2cccc(-c3nc(=O)o[n-]3)c2)s1)C(=O)CSCc1ccccc1Cl ZINC000027558699 561870100 /nfs/dbraw/zinc/87/01/00/561870100.db2.gz USVOMZAPZHSFMM-FQEVSTJZSA-N -2 0 651.144 3.711 1 0 KHAFRL O=C([O-])CC[C@H](NC(=O)Nc1ccc(COC(=O)Nc2ccc(N(CCF)CCF)cc2)cc1)C(=O)[O-] ZINC000027563725 561871448 /nfs/dbraw/zinc/87/14/48/561871448.db2.gz YMLDQODEDAVMNT-FQEVSTJZSA-N -2 0 522.505 3.620 1 0 KHAFRL O=C([O-])CC[C@H](NC(=O)Oc1ccc(COC(=O)Nc2ccc(N(CCF)CCF)cc2)cc1)C(=O)[O-] ZINC000027619518 561872413 /nfs/dbraw/zinc/87/24/13/561872413.db2.gz DEGRFJVQGVWNDL-FQEVSTJZSA-N -2 0 523.489 3.587 1 0 KHAFRL O=C([O-])CC[C@H](NC(=O)Nc1ccc(COC(=O)Oc2ccc(N(CCF)CCF)cc2)cc1)C(=O)[O-] ZINC000027622159 561872646 /nfs/dbraw/zinc/87/26/46/561872646.db2.gz DURWYTGAEIABQH-FQEVSTJZSA-N -2 0 523.489 3.587 1 0 KHAFRL O=C([O-])CC[C@H](NC(=O)Oc1ccc(COC(=O)Oc2ccc(N(CCF)CCF)cc2)cc1)C(=O)[O-] ZINC000027622985 561872794 /nfs/dbraw/zinc/87/27/94/561872794.db2.gz AZQCBXQALFPAIY-FQEVSTJZSA-N -2 0 524.473 3.554 1 0 KHAFRL CCCCCC[C@@H](C(=O)N1C[C@@H](Oc2ccc(CC(=O)[O-])cc2)C[C@@H]1C(=O)[O-])n1cnc(NC(=O)c2ccccc2S(=O)(=O)[O-])c1 ZINC000027634878 561874315 /nfs/dbraw/zinc/87/43/15/561874315.db2.gz NVBICAJOAFEGRK-ZKMPZPQNSA-N -3 0 656.714 3.654 1 0 KHAFRL CCCCCC[C@H](C(=O)N1C[C@@H](Oc2ccc(CC(=O)[O-])cc2)C[C@@H]1C(=O)[O-])n1cnc(NC(=O)c2ccccc2S(=O)(=O)[O-])c1 ZINC000027636624 561874621 /nfs/dbraw/zinc/87/46/21/561874621.db2.gz NVBICAJOAFEGRK-ICDZXHCJSA-N -3 0 656.714 3.654 1 0 KHAFRL CCCCCC[C@H](C(=O)N1C[C@H](Oc2ccc(CC(=O)[O-])cc2)C[C@H]1C(=O)[O-])n1cnc(NC(=O)c2ccccc2S(=O)(=O)[O-])c1 ZINC000027636656 561874623 /nfs/dbraw/zinc/87/46/23/561874623.db2.gz NVBICAJOAFEGRK-GPXOXTDOSA-N -3 0 656.714 3.654 1 0 KHAFRL CCCCCC[C@@H](C(=O)N1C[C@H](Oc2ccc(CC(=O)[O-])cc2)C[C@@H]1C(=O)[O-])n1cnc(NC(=O)c2ccccc2S(=O)(=O)[O-])c1 ZINC000027638026 561874810 /nfs/dbraw/zinc/87/48/10/561874810.db2.gz NVBICAJOAFEGRK-PZUNEJSGSA-N -3 0 656.714 3.654 1 0 KHAFRL CCCCCC[C@@H](C(=O)N1C[C@H](Oc2ccc(CC(=O)[O-])cc2)C[C@H]1C(=O)[O-])n1cnc(NC(=O)c2ccccc2S(=O)(=O)[O-])c1 ZINC000027639211 561874911 /nfs/dbraw/zinc/87/49/11/561874911.db2.gz NVBICAJOAFEGRK-VJTSUQJLSA-N -3 0 656.714 3.654 1 0 KHAFRL CCCCCC[C@H](C(=O)N1C[C@H](Oc2ccc(CC(=O)[O-])cc2)C[C@@H]1C(=O)[O-])n1cnc(NC(=O)c2ccccc2S(=O)(=O)[O-])c1 ZINC000027645584 561875807 /nfs/dbraw/zinc/87/58/07/561875807.db2.gz NVBICAJOAFEGRK-QLBJFCOMSA-N -3 0 656.714 3.654 1 0 KHAFRL CC(C)CCC[C@@H](COS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@H]3CC=C4[C@H](O)[C@H](OS(=O)(=O)[O-])[C@H](O)C[C@]4(C)[C@@H]3CC[C@]12C ZINC000027869995 561888095 /nfs/dbraw/zinc/88/80/95/561888095.db2.gz KLQVHIAJJUAQHZ-KGFVDACWSA-N -2 0 594.789 3.957 1 0 KHAFRL CC(C)CCC[C@@H](COS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@H]3CC=C4[C@H](O)[C@H](OS(=O)(=O)[O-])[C@H](O)C[C@]4(C)[C@@H]3CC[C@]12C ZINC000027870007 561888111 /nfs/dbraw/zinc/88/81/11/561888111.db2.gz KLQVHIAJJUAQHZ-XJKPDCOYSA-N -2 0 594.789 3.957 1 0 KHAFRL CCCCCNC(=O)[C@H](Cc1ccc(OCC(=O)[O-])c(C(=O)[O-])c1)NC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1c[nH]c2ccccc12 ZINC000028023043 561898818 /nfs/dbraw/zinc/89/88/18/561898818.db2.gz KOBSVGVDCPXEIZ-KYJUHHDHSA-N -2 0 656.736 3.633 1 0 KHAFRL CCCCCNC(=O)[C@H](Cc1ccc(OC(C(=O)[O-])C(=O)[O-])cc1)NC(=O)[C@H](CSCc1ccccc1)NC(=O)OC(C)(C)C ZINC000028088913 561899534 /nfs/dbraw/zinc/89/95/34/561899534.db2.gz UIJMGVYJFNQPQV-DQEYMECFSA-N -2 0 645.775 3.764 1 0 KHAFRL CCCCCNC(=O)[C@H](Cc1ccc(OC(C(=O)[O-])C(=O)[O-])cc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C ZINC000028090948 561899932 /nfs/dbraw/zinc/89/99/32/561899932.db2.gz GWTVTFUHPBCCGW-ZEQRLZLVSA-N -2 0 605.729 3.801 1 0 KHAFRL CCCCCNC(=O)[C@H](Cc1ccc(OC(C(=O)[O-])C(=O)[O-])cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C ZINC000028094963 561900688 /nfs/dbraw/zinc/90/06/88/561900688.db2.gz LLCZTAPZEIXINA-UIOOFZCWSA-N -2 0 638.718 3.554 1 0 KHAFRL CCCCCNC(=O)[C@H](Cc1ccc(OCC(=O)[O-])c(C(=O)[O-])c1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCc1ccccc1 ZINC000028103547 561902007 /nfs/dbraw/zinc/90/20/07/561902007.db2.gz XESPQAOIYBTPIT-KYJUHHDHSA-N -2 0 645.753 3.932 1 0 KHAFRL CCCCCNC(=O)[C@H](Cc1ccc(OCC(=O)[O-])c(C(=O)[O-])c1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCc1ccccc1 ZINC000028111083 561903134 /nfs/dbraw/zinc/90/31/34/561903134.db2.gz DFTQGNGCIQFFKU-VMPREFPWSA-N -2 0 631.726 3.542 1 0 KHAFRL CCCCCNC(=O)[C@H](Cc1ccc(OC(C(=O)[O-])C(=O)[O-])cc1)NC(=O)[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)OC(C)(C)C ZINC000028111865 561903180 /nfs/dbraw/zinc/90/31/80/561903180.db2.gz VBBUBJVPGNFYPL-OALUTQOASA-N -2 0 689.631 3.768 1 0 KHAFRL NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCC(=O)[O-])NC(=O)[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)c1ccc2ccccc2c1 ZINC000028227835 561908514 /nfs/dbraw/zinc/90/85/14/561908514.db2.gz AGYTWOTXQVVRFL-NBZVVWIMSA-N -3 0 686.658 3.681 1 0 KHAFRL NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)c1ccc2ccccc2c1 ZINC000028227840 561908472 /nfs/dbraw/zinc/90/84/72/561908472.db2.gz AGYTWOTXQVVRFL-ASVWTAOFSA-N -3 0 686.658 3.681 1 0 KHAFRL NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccc(OP(=O)([O-])[O-])cc1)c1ccc2ccccc2c1 ZINC000028227844 561908460 /nfs/dbraw/zinc/90/84/60/561908460.db2.gz AGYTWOTXQVVRFL-HQMADOEBSA-N -3 0 686.658 3.681 1 0 KHAFRL NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccc(OP(=O)([O-])[O-])cc1)c1ccc2ccccc2c1 ZINC000028227848 561908438 /nfs/dbraw/zinc/90/84/38/561908438.db2.gz AGYTWOTXQVVRFL-LMERMFHRSA-N -3 0 686.658 3.681 1 0 KHAFRL NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCC(=O)[O-])NC(=O)[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)c1cccc2ccccc21 ZINC000028227932 561908520 /nfs/dbraw/zinc/90/85/20/561908520.db2.gz WLRBYRSOMOOHFX-NBZVVWIMSA-N -3 0 686.658 3.681 1 0 KHAFRL NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)c1cccc2ccccc21 ZINC000028227936 561908443 /nfs/dbraw/zinc/90/84/43/561908443.db2.gz WLRBYRSOMOOHFX-ASVWTAOFSA-N -3 0 686.658 3.681 1 0 KHAFRL NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccc(OP(=O)([O-])[O-])cc1)c1cccc2ccccc21 ZINC000028227940 561908477 /nfs/dbraw/zinc/90/84/77/561908477.db2.gz WLRBYRSOMOOHFX-HQMADOEBSA-N -3 0 686.658 3.681 1 0 KHAFRL NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccc(OP(=O)([O-])[O-])cc1)c1cccc2ccccc21 ZINC000028227943 561908526 /nfs/dbraw/zinc/90/85/26/561908526.db2.gz WLRBYRSOMOOHFX-LMERMFHRSA-N -3 0 686.658 3.681 1 0 KHAFRL CC(C)C[C@H]([NH2+][C@@H](CCCc1ccccc1)P(=O)([O-])[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000028257515 561911741 /nfs/dbraw/zinc/91/17/41/561911741.db2.gz RNNSEJBMVQTXDD-CCDWMCETSA-N -2 0 529.574 3.811 1 0 KHAFRL CC(C)C[C@H]([NH2+][C@H](CCCc1ccccc1)P(=O)([O-])[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000028257521 561911754 /nfs/dbraw/zinc/91/17/54/561911754.db2.gz RNNSEJBMVQTXDD-SDHOMARFSA-N -2 0 529.574 3.811 1 0 KHAFRL CCOC(=O)c1c(SCC2CCCCC2)nc([C@@H](C)NC(=O)[C@H](Cc2ccc(OP(=O)([O-])[O-])cc2)NC(C)=O)n1C ZINC000028265190 561912543 /nfs/dbraw/zinc/91/25/43/561912543.db2.gz XJSPPWTZLZPCOY-VGSWGCGISA-N -2 0 610.670 3.665 1 0 KHAFRL CCOC(=O)c1c(SCC2CCCCC2)nc([C@H](C)NC(=O)[C@H](Cc2ccc(OP(=O)([O-])[O-])cc2)NC(C)=O)n1C ZINC000028265195 561912590 /nfs/dbraw/zinc/91/25/90/561912590.db2.gz XJSPPWTZLZPCOY-JTSKRJEESA-N -2 0 610.670 3.665 1 0 KHAFRL O=C([O-])c1cccc(NC(=O)OCc2cn(-c3cc4nc(C(=O)[O-])c(=O)[nH]c4cc3C(F)(F)F)cn2)c1 ZINC000028386358 561921065 /nfs/dbraw/zinc/92/10/65/561921065.db2.gz CAKBQPABQVKJBY-UHFFFAOYSA-N -2 0 517.376 3.685 1 0 KHAFRL O=C([O-])c1cc(NS(=O)(=O)c2ccc(-c3ccc(S(=O)(=O)Nc4cc(C(=O)[O-])cc(C(=O)[O-])c4)cc3)cc2)cc(C(=O)[O-])c1 ZINC000028398014 561923427 /nfs/dbraw/zinc/92/34/27/561923427.db2.gz IPUGAFCKKWRXHW-UHFFFAOYSA-N -4 0 640.604 3.748 1 0 KHAFRL O=C([O-])COc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccc(C(F)(F)P(=O)([O-])[O-])cc2)cc1F ZINC000028525710 561931562 /nfs/dbraw/zinc/93/15/62/561931562.db2.gz STMYHCJDMXAMCD-UHFFFAOYSA-N -3 0 559.455 3.907 1 0 KHAFRL O=C([O-])c1cc(S(=O)(=O)N(Cc2ccccc2)Cc2ccc(C(F)(F)P(=O)([O-])[O-])cc2)ccc1O ZINC000028527982 561932687 /nfs/dbraw/zinc/93/26/87/561932687.db2.gz RXPGKGGASDTTKD-UHFFFAOYSA-N -3 0 527.438 3.709 1 0 KHAFRL O=C([O-])COc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccc(C(F)(F)P(=O)([O-])[O-])cc2)cc1 ZINC000028528184 561932785 /nfs/dbraw/zinc/93/27/85/561932785.db2.gz AQRKVSQSALSZQC-UHFFFAOYSA-N -3 0 541.465 3.768 1 0 KHAFRL CN(Cc1ccccc1)C(=O)CN(Cc1ccc(C(F)(F)P(=O)([O-])[O-])c(Br)c1)S(=O)(=O)c1ccc(OCC(=O)[O-])cc1 ZINC000028528345 561932946 /nfs/dbraw/zinc/93/29/46/561932946.db2.gz DRGILYSXCIOSKI-UHFFFAOYSA-N -3 0 691.440 3.989 1 0 KHAFRL CC(=O)c1cccc(CN(Cc2ccc(C(F)(F)P(=O)([O-])[O-])cc2)S(=O)(=O)c2ccc(OCC(=O)[O-])cc2)c1 ZINC000028528723 561933332 /nfs/dbraw/zinc/93/33/32/561933332.db2.gz WPOUODNDDMGKFA-UHFFFAOYSA-N -3 0 583.502 3.971 1 0 KHAFRL O=C([O-])COc1ccc(S(=O)(=O)N(Cc2cccs2)Cc2ccc(C(F)(F)P(=O)([O-])[O-])cc2)cc1 ZINC000028528813 561933463 /nfs/dbraw/zinc/93/34/63/561933463.db2.gz ABDQNRCWGSGNBQ-UHFFFAOYSA-N -3 0 547.494 3.830 1 0 KHAFRL CC(C)CCn1c(Cn2c3ccccc3n(Cc3ccc(C(=O)N[C@@H](C[P@@](=O)([O-])O)C(=O)[O-])cc3)c2=O)nc2ccccc21 ZINC000028569973 561938449 /nfs/dbraw/zinc/93/84/49/561938449.db2.gz ADZMQDMJEPYXLN-DEOSSOPVSA-N -2 0 619.615 3.656 1 0 KHAFRL CC(C)CCn1c(Cn2c3ccccc3n(Cc3ccccc3C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])c2=O)nc2ccccc21 ZINC000028569974 561938441 /nfs/dbraw/zinc/93/84/41/561938441.db2.gz JKBVZLAVGHHUPY-DEOSSOPVSA-N -2 0 583.645 3.953 1 0 KHAFRL CC(C)CCn1c(Cn2c3ccccc3n(Cc3ccc(C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])cc3)c2=O)nc2ccccc21 ZINC000028570834 561939176 /nfs/dbraw/zinc/93/91/76/561939176.db2.gz CWDBBPSVVKPGIM-DEOSSOPVSA-N -2 0 583.645 3.953 1 0 KHAFRL CC(C)(CN1CN(CCCCC(=O)[O-])CSC1=S)CN1CN(CCCCC(=O)[O-])CSC1=S ZINC000028571592 561939382 /nfs/dbraw/zinc/93/93/82/561939382.db2.gz CHTYZCUFSJHHJN-UHFFFAOYSA-N -2 0 536.811 3.624 1 0 KHAFRL CC(C)C[C@H](NC(=O)c1ccc(-c2ccccc2C(=O)Nc2cccc(C(N)=O)c2)c(C(=O)[O-])c1)C(=O)[O-] ZINC000028641607 561943184 /nfs/dbraw/zinc/94/31/84/561943184.db2.gz HYOJPWPVRGDNHK-QHCPKHFHSA-N -2 0 517.538 3.632 1 0 KHAFRL CNc1ccc(-c2ccc(C(=O)N[C@@H](CC(C)C)C(=O)[O-])cc2C(=O)[O-])c(C(=O)Nc2cccc(C(N)=O)c2)c1 ZINC000028642638 561943713 /nfs/dbraw/zinc/94/37/13/561943713.db2.gz QVARAJPOKUXDSA-DEOSSOPVSA-N -2 0 546.580 3.674 1 0 KHAFRL COC(=O)N1CCC(Nc2cccc(-c3sc(C(=O)[O-])c(OCC(=O)[O-])c3Br)c2)CC1 ZINC000028711540 561951978 /nfs/dbraw/zinc/95/19/78/561951978.db2.gz SWVGQQXMWXNWBU-UHFFFAOYSA-N -2 0 513.366 3.982 1 0 KHAFRL O=C([O-])COc1cc(-c2cccc(NC3CCN(S(=O)(=O)Cc4ccccc4)CC3)c2)sc1C(=O)[O-] ZINC000028711544 561951909 /nfs/dbraw/zinc/95/19/09/561951909.db2.gz QVKFHWKNAWPTSE-UHFFFAOYSA-N -2 0 530.624 3.983 1 0 KHAFRL CC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@H]1CCCCN(Cc2ccc(-c3ccc(C)cc3)cc2)C1=O ZINC000028756050 561955916 /nfs/dbraw/zinc/95/59/16/561955916.db2.gz LOJXGRDEDOQDOF-VMPREFPWSA-N -2 0 593.617 3.878 1 0 KHAFRL CC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@H]1CCCCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O ZINC000028756064 561955937 /nfs/dbraw/zinc/95/59/37/561955937.db2.gz WWLRVLKMFOJZLV-VXKWHMMOSA-N -2 0 639.486 3.940 1 0 KHAFRL CC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@H]1CCCCN(Cc2ccc(-c3ccc(F)cc3F)cc2)C1=O ZINC000028756066 561955878 /nfs/dbraw/zinc/95/58/78/561955878.db2.gz XAHWRNPNATUSSU-NSOVKSMOSA-N -2 0 615.570 3.848 1 0 KHAFRL CC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@H]1CCCCN(Cc2ccc(C3CCCCC3)cc2)C1=O ZINC000028756117 561956052 /nfs/dbraw/zinc/95/60/52/561956052.db2.gz SFARIJNZKBEYIP-NSOVKSMOSA-N -2 0 585.638 3.951 1 0 KHAFRL C[C@H](O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)C[P@](=O)([O-])[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)[O-] ZINC000028759380 561957578 /nfs/dbraw/zinc/95/75/78/561957578.db2.gz FJFHRLOYVRDSRR-QHWQHVLLSA-N -2 0 582.590 3.561 1 0 KHAFRL C[C@H](O)[C@@H](NC(=O)[C@H](Cc1ccccc1)C[P@](=O)([O-])[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)[O-] ZINC000028759384 561957629 /nfs/dbraw/zinc/95/76/29/561957629.db2.gz FJFHRLOYVRDSRR-IZIBRLFBSA-N -2 0 582.590 3.561 1 0 KHAFRL C[C@H](O)[C@H](NC(=O)[C@@H](Cc1ccccc1)C[P@](=O)([O-])[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)[O-] ZINC000028761166 561958012 /nfs/dbraw/zinc/95/80/12/561958012.db2.gz FJFHRLOYVRDSRR-VPIUVCPKSA-N -2 0 582.590 3.561 1 0 KHAFRL O=C([O-])CNC(=O)[C@@H](Cc1ccccc1)C[P@](=O)([O-])[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 ZINC000028761297 561958071 /nfs/dbraw/zinc/95/80/71/561958071.db2.gz JXKBBAIJUNLZHP-LOSJGSFVSA-N -2 0 538.537 3.812 1 0 KHAFRL O=C([O-])CNC(=O)[C@H](Cc1ccccc1)C[P@](=O)([O-])[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 ZINC000028761299 561958093 /nfs/dbraw/zinc/95/80/93/561958093.db2.gz JXKBBAIJUNLZHP-JWQCQUIFSA-N -2 0 538.537 3.812 1 0 KHAFRL O=C([O-])C[C@H](NC(=O)[C@@H](Cc1ccccc1)C[P@](=O)([O-])[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)[O-] ZINC000028761906 561958307 /nfs/dbraw/zinc/95/83/07/561958307.db2.gz LTWCQNHNPOIIHO-KKUQBAQOSA-N -3 0 596.573 3.655 1 0 KHAFRL O=C([O-])C[C@H](NC(=O)[C@H](Cc1ccccc1)C[P@](=O)([O-])[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)[O-] ZINC000028761910 561958320 /nfs/dbraw/zinc/95/83/20/561958320.db2.gz LTWCQNHNPOIIHO-UODIDJSMSA-N -3 0 596.573 3.655 1 0 KHAFRL C[C@H]([N-]S(=O)(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccc([O-])cc2S(=O)(=O)c2ccccc2F)cc1 ZINC000028898424 561979556 /nfs/dbraw/zinc/97/95/56/561979556.db2.gz CERWNYNSYAOQPJ-ZDUSSCGKSA-N -2 0 567.560 3.697 1 0 KHAFRL O=C([O-])COc1ccc(CN(Cc2ccc(-c3csnn3)cc2)S(=O)(=O)c2ccccc2)cc1C(=O)[O-] ZINC000029051184 561994371 /nfs/dbraw/zinc/99/43/71/561994371.db2.gz VHJHUFQPRSSAOF-UHFFFAOYSA-N -2 0 539.591 3.758 1 0 KHAFRL Cc1cc(CN(Cc2ccc(-c3csnn3)cc2)S(=O)(=O)c2ccc(OCC(=O)[O-])cc2)ccc1OCC(=O)[O-] ZINC000029051297 561994394 /nfs/dbraw/zinc/99/43/94/561994394.db2.gz MGOHKAWVAGRRLZ-UHFFFAOYSA-N -2 0 583.644 3.831 1 0 KHAFRL O=C([O-])COc1ccc(S(=O)(=O)N(Cc2ccc(-c3csnn3)cc2)Cc2cc(F)c(OCC(=O)[O-])c(F)c2)cc1 ZINC000029051501 561994502 /nfs/dbraw/zinc/99/45/02/561994502.db2.gz LVAARZVZJXWKJW-UHFFFAOYSA-N -2 0 605.597 3.801 1 0 KHAFRL O=C([O-])COc1ccc(CN(Cc2ccc(-c3csnn3)cc2)S(=O)(=O)c2ccc(OCC(=O)[O-])cc2)cc1 ZINC000029051972 561994631 /nfs/dbraw/zinc/99/46/31/561994631.db2.gz CANDLKBSVHZIOX-UHFFFAOYSA-N -2 0 569.617 3.523 1 0 KHAFRL O=C([O-])COc1ccc(S(=O)(=O)N(Cc2ccc(C[P@](=O)([O-])O)cc2)Cc2ccc(-c3csnn3)cc2)cc1 ZINC000029052057 561994623 /nfs/dbraw/zinc/99/46/23/561994623.db2.gz XLXYFRXMAMZHPW-UHFFFAOYSA-N -2 0 589.588 3.737 1 0 KHAFRL O=C([O-])[C@@H](O)CN(Cc1ccc2c(c1)C(=O)c1ccccc1-2)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)[O-] ZINC000029127724 562000204 /nfs/dbraw/zinc/00/02/04/562000204.db2.gz WHIHOGDWGBNLDT-SVBPBHIXSA-N -2 0 538.556 3.704 1 0 KHAFRL C[C@]12CC[C@@H]3c4ccc(OCCCO[P@](=O)([O-])N[C@@H](CCC(=O)[O-])C(=O)[O-])cc4CC[C@H]3[C@@H]1CCC2=O ZINC000029130551 562002694 /nfs/dbraw/zinc/00/26/94/562002694.db2.gz SRUTZBLPRISJHC-VVDZRIMGSA-N -3 0 537.546 3.905 1 0 KHAFRL O=C([O-])[C@@H](CCC(=O)N1c2ccccc2C[C@H]1C(=O)[O-])N(Cc1ccccc1)C(=O)Cc1ccccc1 ZINC000029339004 562014774 /nfs/dbraw/zinc/01/47/74/562014774.db2.gz UWPOEHSGICHQPG-RPBOFIJWSA-N -2 0 500.551 3.534 1 0 KHAFRL CC(C)CS(=O)(=O)c1nc(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)[O-])cc(C(=O)[O-])n1 ZINC000029341422 562015233 /nfs/dbraw/zinc/01/52/33/562015233.db2.gz CGYPQBWQKMXYTD-KRWDZBQOSA-N -2 0 596.449 3.666 1 0 KHAFRL O=C([O-])[C@@H](CCC(=O)N1c2ccccc2C[C@H]1C(=O)[O-])NC(=O)[C@@H](CCCCNC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1 ZINC000029343222 562015790 /nfs/dbraw/zinc/01/57/90/562015790.db2.gz FGYYEKKMBYTZNA-QVKOCQLISA-N -2 0 688.734 3.770 1 0 KHAFRL O=C([O-])[C@@H](CCC(=O)N1c2ccccc2C[C@H]1C(=O)[O-])NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1 ZINC000029343225 562015788 /nfs/dbraw/zinc/01/57/88/562015788.db2.gz FGYYEKKMBYTZNA-LXQNXJGFSA-N -2 0 688.734 3.770 1 0 KHAFRL CSc1ncc(C(=O)[O-])c(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)[O-])n1 ZINC000029343959 562015852 /nfs/dbraw/zinc/01/58/52/562015852.db2.gz JQZALRHNAZLPNM-HNNXBMFYSA-N -2 0 522.370 3.959 1 0 KHAFRL CC(C)C[C@H](O[P@](=O)([O-])[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)[O-] ZINC000029344168 562016024 /nfs/dbraw/zinc/01/60/24/562016024.db2.gz HSWSWKJPNLFDDR-NYVOZVTQSA-N -2 0 520.519 3.688 1 0 KHAFRL CC(=O)N[C@@H](Cc1ccccc1)[P@](=O)([O-])CC1(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])CCCC1 ZINC000029344677 562016003 /nfs/dbraw/zinc/01/60/03/562016003.db2.gz URPXTLNLVMBKIM-LOSJGSFVSA-N -2 0 539.569 3.816 1 0 KHAFRL C[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N(Cc1ccccc1)[C@H](CCCCNc1cc(Cl)c(C(=O)[O-])cc1S(N)(=O)=O)C(=O)[O-] ZINC000029346701 562016384 /nfs/dbraw/zinc/01/63/84/562016384.db2.gz IZLICYSGPZMUES-JKJMAWGESA-N -2 0 703.214 3.814 1 0 KHAFRL C[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N(Cc1ccccc1)[C@H](CCCCNc1cc(Cl)c(S(N)(=O)=O)cc1C(=O)[O-])C(=O)[O-] ZINC000029389775 562017036 /nfs/dbraw/zinc/01/70/36/562017036.db2.gz RXOCGSHCDTULJE-JKJMAWGESA-N -2 0 703.214 3.814 1 0 KHAFRL O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)C1(C[P@@](=O)([O-])CNC(=O)OCc2ccccc2)CCCC1 ZINC000029396572 562018744 /nfs/dbraw/zinc/01/87/44/562018744.db2.gz AXOBYOJIPVEBAN-QHCPKHFHSA-N -2 0 541.541 3.995 1 0 KHAFRL CC[C@@H](Cc1cnc2cc(N)cc(N)c2n1)c1ccc(C(=O)N[C@@H](CCCNC(=O)c2ccccc2C(=O)[O-])C(=O)[O-])cc1 ZINC000029408103 562021045 /nfs/dbraw/zinc/02/10/45/562021045.db2.gz ZZRVJQJYUZWUFN-QYBDOPJKSA-N -2 0 598.660 3.622 1 0 KHAFRL CC[C@H](Cc1cnc2cc(N)cc(N)c2n1)c1ccc(C(=O)N[C@@H](CCCNC(=O)c2ccccc2C(=O)[O-])C(=O)[O-])cc1 ZINC000029408106 562021042 /nfs/dbraw/zinc/02/10/42/562021042.db2.gz ZZRVJQJYUZWUFN-DWXRJYCRSA-N -2 0 598.660 3.622 1 0 KHAFRL CC[C@@H](Cc1cnc2cc(N)cc(N)c2n1)c1ccc(C(=O)N[C@H](CCCNC(=O)c2ccccc2C(=O)[O-])C(=O)[O-])cc1 ZINC000029408109 562021041 /nfs/dbraw/zinc/02/10/41/562021041.db2.gz ZZRVJQJYUZWUFN-HFJWLAOPSA-N -2 0 598.660 3.622 1 0 KHAFRL CC[C@H](Cc1cnc2cc(N)cc(N)c2n1)c1ccc(C(=O)N[C@H](CCCNC(=O)c2ccccc2C(=O)[O-])C(=O)[O-])cc1 ZINC000029408112 562021063 /nfs/dbraw/zinc/02/10/63/562021063.db2.gz ZZRVJQJYUZWUFN-WXTAPIANSA-N -2 0 598.660 3.622 1 0 KHAFRL Nc1cc(N)c2cc(CCc3ccc(C(=O)N[C@@H](CCCNC(=O)c4ccccc4C(=O)[O-])C(=O)[O-])cc3)ccc2c1 ZINC000029408115 562021046 /nfs/dbraw/zinc/02/10/46/562021046.db2.gz XGBGDLRMSOSGLU-NDEPHWFRSA-N -2 0 568.630 3.881 1 0 KHAFRL Nc1cc(N)c2cc(CCc3ccc(C(=O)N[C@H](CCCNC(=O)c4ccccc4C(=O)[O-])C(=O)[O-])cc3)ccc2c1 ZINC000029408118 562021067 /nfs/dbraw/zinc/02/10/67/562021067.db2.gz XGBGDLRMSOSGLU-MUUNZHRXSA-N -2 0 568.630 3.881 1 0 KHAFRL CCOc1ccc2c(c1)[C@@H](c1cc(OC)c(OC)c(OC)c1OCC(=O)[O-])N(CC(=O)[O-])[C@@H]2c1ccc2c(c1)OCO2 ZINC000029410679 562021570 /nfs/dbraw/zinc/02/15/70/562021570.db2.gz OMYYOJQBOHJVSD-SXOMAYOGSA-N -2 0 581.574 3.882 1 0 KHAFRL CCOc1ccc2c(c1)[C@@H](c1ccc(OC)c(OC)c1OCC(=O)[O-])N(CC(=O)[O-])[C@@H]2c1ccc2c(c1)OCO2 ZINC000029410976 562021705 /nfs/dbraw/zinc/02/17/05/562021705.db2.gz AEBFVYQCTDATBZ-KAYWLYCHSA-N -2 0 551.548 3.874 1 0 KHAFRL CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C/C=C/CN4CCN(c5cc6c(cc5F)c(=O)c(C(=O)[O-])cn6CC)CC4)CC3)cc21 ZINC000029413336 562022324 /nfs/dbraw/zinc/02/23/24/562022324.db2.gz NMUYJERHGQDCBE-AATRIKPKSA-N -2 0 690.748 3.531 1 0 KHAFRL CCn1cc(C(=O)[O-])c(=O)c2cnc(N3CCN(Cc4ccc(CN5CCN(c6cc7c(cc6F)c(=O)c(C(=O)[O-])cn7C6CC6)CC5)cc4)CC3)nc21 ZINC000029413989 562022346 /nfs/dbraw/zinc/02/23/46/562022346.db2.gz HEBUPDBXTNKDSX-UHFFFAOYSA-N -2 0 736.805 3.641 1 0 KHAFRL CCOc1ccc2c(c1)[C@@H](c1ccc(OC)cc1OCC(=O)[O-])N(CC(=O)[O-])[C@@H]2c1ccc2c(c1)OCO2 ZINC000029416505 562023001 /nfs/dbraw/zinc/02/30/01/562023001.db2.gz IJOSJBQROXKMOT-VSGBNLITSA-N -2 0 521.522 3.865 1 0 KHAFRL CCOc1ccc2c(c1)[C@H](c1ccc(OC)cc1OCC(=O)[O-])N(CC(=O)[O-])[C@@H]2c1ccc2c(c1)OCO2 ZINC000029465959 562024429 /nfs/dbraw/zinc/02/44/29/562024429.db2.gz IJOSJBQROXKMOT-IZLXSDGUSA-N -2 0 521.522 3.865 1 0 KHAFRL CCOc1ccc2c(c1)[C@@H](c1cccc(OC)c1OCC(=O)[O-])N(CC(=O)[O-])[C@@H]2c1ccc2c(c1)OCO2 ZINC000029467714 562024841 /nfs/dbraw/zinc/02/48/41/562024841.db2.gz PBTQECKJFWIROQ-KAYWLYCHSA-N -2 0 521.522 3.865 1 0 KHAFRL CCOc1ccc2c(c1)[C@H](c1cc(OC)c(OC)c(OC)c1OCC(=O)[O-])N(CC(=O)[O-])[C@@H]2c1ccc2c(c1)OCO2 ZINC000029468064 562024894 /nfs/dbraw/zinc/02/48/94/562024894.db2.gz OMYYOJQBOHJVSD-KAYWLYCHSA-N -2 0 581.574 3.882 1 0 KHAFRL CCOc1ccc2c(c1)[C@H](c1ccc(OC)c(OC)c1OCC(=O)[O-])N(CC(=O)[O-])[C@@H]2c1ccc2c(c1)OCO2 ZINC000029469476 562025160 /nfs/dbraw/zinc/02/51/60/562025160.db2.gz AEBFVYQCTDATBZ-SXOMAYOGSA-N -2 0 551.548 3.874 1 0 KHAFRL CCOc1ccc2c(c1)[C@H](c1cccc(OC)c1OCC(=O)[O-])N(CC(=O)[O-])[C@@H]2c1ccc2c(c1)OCO2 ZINC000029470084 562025342 /nfs/dbraw/zinc/02/53/42/562025342.db2.gz PBTQECKJFWIROQ-SXOMAYOGSA-N -2 0 521.522 3.865 1 0 KHAFRL CCCCCNC(=O)[C@H](Cc1ccc(OCC(=O)[O-])c(CCC(=O)[O-])c1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000029475271 562026254 /nfs/dbraw/zinc/02/62/54/562026254.db2.gz YQORKYMNFXPCME-UIOOFZCWSA-N -2 0 627.735 3.637 1 0 KHAFRL CCCCCNC(=O)[C@H](Cc1ccc(OCC(=O)[O-])c(-c2cc(=O)[n-]o2)c1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000029483508 562027877 /nfs/dbraw/zinc/02/78/77/562027877.db2.gz UNRMYBDJKVZROR-DQEYMECFSA-N -2 0 638.718 3.980 1 0 KHAFRL CCCCCCN(CCCCCC)C(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccc(OP(=O)([O-])[O-])cc1)NC(C)=O ZINC000029548799 562030426 /nfs/dbraw/zinc/03/04/26/562030426.db2.gz FCRWDXPOECIYCC-DQEYMECFSA-N -3 0 599.662 3.544 1 0 KHAFRL CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccc(OP(=O)([O-])[O-])cc1)NC(=O)COCc1ccccc1 ZINC000029552453 562031375 /nfs/dbraw/zinc/03/13/75/562031375.db2.gz ZMAIBWBHCRMQIZ-VMPREFPWSA-N -3 0 677.732 3.961 1 0 KHAFRL CCCCCN(CCCCC)C(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccc(OP(=O)([O-])[O-])cc1)NC(C)=O ZINC000029554541 562031824 /nfs/dbraw/zinc/03/18/24/562031824.db2.gz HWTUCDSQIATVEV-ZEQRLZLVSA-N -2 0 573.693 3.652 1 0 KHAFRL CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccc(OP(=O)([O-])[O-])cc1)NC(=O)Cc1ccccc1 ZINC000029554788 562031831 /nfs/dbraw/zinc/03/18/31/562031831.db2.gz NYGMBCUHOCYMQQ-NSOVKSMOSA-N -3 0 647.706 3.987 1 0 KHAFRL CC[C@H](NC(=O)[C@H](Cc1ccc(C(F)(F)P(=O)([O-])[O-])cc1)NC(C)=O)C(=O)N(C)CCCC1CCCCC1 ZINC000029555649 562032026 /nfs/dbraw/zinc/03/20/26/562032026.db2.gz QPFJPSMUHTYLAF-GOTSBHOMSA-N -2 0 559.591 3.675 1 0 KHAFRL CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccc(OP(=O)([O-])[O-])cc1)NC(=O)CCc1cccnc1 ZINC000029556780 562032295 /nfs/dbraw/zinc/03/22/95/562032295.db2.gz SHRMXAUPIACQTJ-NSOVKSMOSA-N -3 0 662.721 3.772 1 0 KHAFRL CC(C)[C@H](NC(=O)c1ccc(SC(=O)[O-])cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)[O-])C(=O)COc1cc(C(F)(F)F)nn1-c1ccccc1 ZINC000029568869 562035111 /nfs/dbraw/zinc/03/51/11/562035111.db2.gz ZLJFXIMZRXAMBI-CWVVSJDFSA-N -2 0 707.684 3.528 1 0 KHAFRL Cc1noc([N-]S(=O)(=O)c2ccsc2C(=O)Nc2c(C)cc(C)cc2C([O-])=CS(C)(=O)=O)c1Cl ZINC000029571916 562035851 /nfs/dbraw/zinc/03/58/51/562035851.db2.gz VEKIKAXYTJSNHF-UHFFFAOYSA-N -2 0 546.048 3.595 1 0 KHAFRL CCCCCOC(COc1ccc(Cc2nc(=O)o[n-]2)cc1)COc1ccc(Cc2nc(=O)o[n-]2)cc1 ZINC000035323164 562045148 /nfs/dbraw/zinc/04/51/48/562045148.db2.gz YZLZEXBVVJLLBY-UHFFFAOYSA-N -2 0 510.547 3.666 1 0 KHAFRL CN(CCOc1ccc(C[C@H]2SC(=O)[N-]C2=O)cc1)C(=O)CCCC[C@@H](CCSC(=O)CCC(=O)[O-])SC(=O)CCC(=O)[O-] ZINC000036757850 562061374 /nfs/dbraw/zinc/06/13/74/562061374.db2.gz YOQHAAKCLBBODO-FCHUYYIVSA-N -3 0 670.828 3.986 1 0 KHAFRL CN(CCOc1ccc(C[C@@H]2SC(=O)[N-]C2=O)cc1)C(=O)CCCC[C@@H](CCSC(=O)CCC(=O)[O-])SC(=O)CCC(=O)[O-] ZINC000036757851 562061348 /nfs/dbraw/zinc/06/13/48/562061348.db2.gz YOQHAAKCLBBODO-VXKWHMMOSA-N -3 0 670.828 3.986 1 0 KHAFRL CN(CCOc1ccc(C[C@H]2SC(=O)[N-]C2=O)cc1)C(=O)CCCC[C@H](CCSC(=O)CCC(=O)[O-])SC(=O)CCC(=O)[O-] ZINC000036757852 562061344 /nfs/dbraw/zinc/06/13/44/562061344.db2.gz YOQHAAKCLBBODO-FGZHOGPDSA-N -3 0 670.828 3.986 1 0 KHAFRL CN(CCOc1ccc(C[C@@H]2SC(=O)[N-]C2=O)cc1)C(=O)CCCC[C@H](CCSC(=O)CCC(=O)[O-])SC(=O)CCC(=O)[O-] ZINC000036757853 562061393 /nfs/dbraw/zinc/06/13/93/562061393.db2.gz YOQHAAKCLBBODO-YADHBBJMSA-N -3 0 670.828 3.986 1 0 KHAFRL O=C([O-])c1cccc2c1CCN(S(=O)(=O)c1cccc(C(=O)Nc3ccc(Cl)cc3C(=O)[O-])c1)C2 ZINC000040428667 562076616 /nfs/dbraw/zinc/07/66/16/562076616.db2.gz JFUVFUCRMGFVPT-UHFFFAOYSA-N -2 0 514.943 3.736 1 0 KHAFRL CC(C)C[C@H](O[P@](=O)([O-])[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@H](C)C(=O)[O-] ZINC000040651105 562078830 /nfs/dbraw/zinc/07/88/30/562078830.db2.gz HSWSWKJPNLFDDR-COPCDDAFSA-N -2 0 520.519 3.688 1 0 KHAFRL CC(/C=C/C1=C(C)CCCC1(C)C)=C\C=C\C(C)=C\C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000043022786 562644975 /nfs/dbraw/zinc/64/49/75/562644975.db2.gz TZLXQMHTCHWWFD-HFZLGUIJSA-N -3 0 530.618 3.522 1 0 KHAFRL NC(=O)[C@H](Cc1ccc(C(F)(F)P(=O)([O-])[O-])cc1)NC(=O)c1cc(Br)cc(C2(C(F)(F)F)N=N2)c1 ZINC000043260841 562647258 /nfs/dbraw/zinc/64/72/58/562647258.db2.gz QTIXVVPKHQOKEA-AWEZNQCLSA-N -2 0 585.220 3.683 1 0 KHAFRL CC(C)CCC[C@@H](COS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@H]3CC=C4[C@H](O)[C@H](OS(=O)(=O)[O-])[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C ZINC000043427283 562648461 /nfs/dbraw/zinc/64/84/61/562648461.db2.gz KLQVHIAJJUAQHZ-NOSZAESISA-N -2 0 594.789 3.957 1 0 KHAFRL CC(C)C/C=C/[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 ZINC000044281812 562653256 /nfs/dbraw/zinc/65/32/56/562653256.db2.gz HGRVLSVPKKMKDE-LKWZOVOGSA-N -2 0 594.789 3.813 1 0 KHAFRL O=P([O-])([O-])OCCCn1nc2c(n1)c(Br)c(Br)c(Br)c2Br ZINC000044360994 562655663 /nfs/dbraw/zinc/65/56/63/562655663.db2.gz FOVIOQOEMJKJDX-UHFFFAOYSA-N -2 0 572.770 3.981 1 0 KHAFRL O=C(N[C@@H](COP(=O)([O-])[O-])Cc1ccccc1)N1CCCC[C@H]1C(=O)OCCCCc1ccccc1 ZINC000045317035 562660888 /nfs/dbraw/zinc/66/08/88/562660888.db2.gz WOEWYIHKJKVSDB-RPWUZVMVSA-N -2 0 518.547 3.837 1 0 KHAFRL Nc1nc2sc(CCCCCCCCc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cc2c(=O)[nH]1 ZINC000045506358 562662839 /nfs/dbraw/zinc/66/28/39/562662839.db2.gz PGFWXMPQOYCGQQ-FQEVSTJZSA-N -2 0 528.631 3.740 1 0 KHAFRL COC(=O)N[C@H](Cc1ccc(N(C(=O)C(=O)[O-])c2ccccc2C(=O)[O-])cc1)C(=O)NCCCCOc1cc(OC(C)C)cc(O)c1C(=O)OC ZINC000049615944 562666719 /nfs/dbraw/zinc/66/67/19/562666719.db2.gz RXDHYMCAALTSSH-RUZDIDTESA-N -2 0 709.705 3.656 1 0 KHAFRL COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc1ccc(N(C[C@@H](Cc2ccccc2)C(=O)[O-])C(=O)C(=O)[O-])cc1)NC(=O)OC(C)(C)C ZINC000049616033 562666739 /nfs/dbraw/zinc/66/67/39/562666739.db2.gz NOTFXTQAIRSWNF-IAPPQJPRSA-N -2 0 735.787 3.951 1 0 KHAFRL COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@@H](Cc1ccc(N(C[C@@H](Cc2ccccc2)C(=O)[O-])C(=O)C(=O)[O-])cc1)NC(=O)OC(C)(C)C ZINC000049616039 562666729 /nfs/dbraw/zinc/66/67/29/562666729.db2.gz NOTFXTQAIRSWNF-IXCJQBJRSA-N -2 0 735.787 3.951 1 0 KHAFRL COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc1ccc(N(C[C@H](Cc2ccccc2)C(=O)[O-])C(=O)C(=O)[O-])cc1)NC(=O)OC(C)(C)C ZINC000049616043 562666775 /nfs/dbraw/zinc/66/67/75/562666775.db2.gz NOTFXTQAIRSWNF-XCZPVHLTSA-N -2 0 735.787 3.951 1 0 KHAFRL COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@@H](Cc1ccc(N(C[C@H](Cc2ccccc2)C(=O)[O-])C(=O)C(=O)[O-])cc1)NC(=O)OC(C)(C)C ZINC000049616048 562666789 /nfs/dbraw/zinc/66/67/89/562666789.db2.gz NOTFXTQAIRSWNF-XTEPFMGCSA-N -2 0 735.787 3.951 1 0 KHAFRL CCc1cc(C[C@H](NC(C)=O)C(=O)NCCCCC(=O)N[C@@H](CSCc2ccccc2)C(=O)[O-])ccc1N(C(=O)C(=O)[O-])c1ccccc1C(=O)[O-] ZINC000049669832 562668167 /nfs/dbraw/zinc/66/81/67/562668167.db2.gz PDPBRBCYPARRBW-VMPREFPWSA-N -3 0 734.828 3.533 1 0 KHAFRL CCc1cc(C[C@@H](NC(C)=O)C(=O)NCCCCC(=O)N[C@@H](CSCc2ccccc2)C(=O)[O-])ccc1N(C(=O)C(=O)[O-])c1ccccc1C(=O)[O-] ZINC000049669834 562668190 /nfs/dbraw/zinc/66/81/90/562668190.db2.gz PDPBRBCYPARRBW-WDYNHAJCSA-N -3 0 734.828 3.533 1 0 KHAFRL O=C([O-])Cc1cc2c(O)c(c1)Cc1cc(CC(=O)[O-])cc(c1O)Cc1cc(CC(=O)[O-])cc(c1O)Cc1cc(CC(=O)[O-])cc(c1O)C2 ZINC000049746864 562674644 /nfs/dbraw/zinc/67/46/44/562674644.db2.gz IEOIGIQLKJHJBW-UHFFFAOYSA-N -4 0 656.640 3.694 1 0 KHAFRL O=C([O-])c1cc2c(O)c(c1)Cc1cc(C(=O)[O-])cc(c1O)Cc1cc(C(=O)[O-])cc(c1O)Cc1cc(C(=O)[O-])cc(c1O)C2 ZINC000049777586 562680265 /nfs/dbraw/zinc/68/02/65/562680265.db2.gz ATXPIBFYGWMTEA-UHFFFAOYSA-N -4 0 600.532 3.978 1 0 KHAFRL CCOC(=O)[C@@](O)(C[C@@H](C)CCC/C(C)=C/CC/C(C)=C/CCC1=CCN(CC(=O)[O-])C1=O)[C@](C)(O)C(=O)[O-] ZINC000049780773 562682262 /nfs/dbraw/zinc/68/22/62/562682262.db2.gz SQGYKNDGZPDTBW-LQNBHEGBSA-N -2 0 551.677 3.619 1 0 KHAFRL CCOC(=O)[C@](O)(C[C@@H](C)CCC/C(C)=C/CC/C(C)=C/CCC1=CCN(CC(=O)[O-])C1=O)[C@](C)(O)C(=O)[O-] ZINC000049780774 562682237 /nfs/dbraw/zinc/68/22/37/562682237.db2.gz SQGYKNDGZPDTBW-IAIIUSEDSA-N -2 0 551.677 3.619 1 0 KHAFRL CCOC(=O)[C@@](O)(C[C@@H](C)CCC/C(C)=C/CC/C(C)=C/CCC1=CCN(CC(=O)[O-])C1=O)[C@@](C)(O)C(=O)[O-] ZINC000049780775 562682240 /nfs/dbraw/zinc/68/22/40/562682240.db2.gz SQGYKNDGZPDTBW-KYAAQFQCSA-N -2 0 551.677 3.619 1 0 KHAFRL CCOC(=O)[C@](O)(C[C@@H](C)CCC/C(C)=C/CC/C(C)=C/CCC1=CCN(CC(=O)[O-])C1=O)[C@@](C)(O)C(=O)[O-] ZINC000049780776 562682226 /nfs/dbraw/zinc/68/22/26/562682226.db2.gz SQGYKNDGZPDTBW-OLFRQEBGSA-N -2 0 551.677 3.619 1 0 KHAFRL 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)(COS(=O)(=O)[O-])[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O ZINC000049793627 562685020 /nfs/dbraw/zinc/68/50/20/562685020.db2.gz YDJYRDOKNBKUDY-NIZSJLHKSA-N -2 0 584.772 3.975 1 0 KHAFRL O=C([O-])COc1cccc2c1CCN(S(=O)(=O)c1cccc(C(=O)Nc3ccc(Cl)cc3C(=O)[O-])c1)C2 ZINC000049881921 562691244 /nfs/dbraw/zinc/69/12/44/562691244.db2.gz NIPHPZHHUCNETC-UHFFFAOYSA-N -2 0 544.969 3.501 1 0 KHAFRL CC[C@@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)CCCc1ccccc1)n1cc(C(C)(C)C)nc(N[C@@H](CC(C)C)C(=O)[O-])c1=O ZINC000053188897 562696387 /nfs/dbraw/zinc/69/63/87/562696387.db2.gz VHRFTKXADAZJCT-VABKMULXSA-N -2 0 584.714 3.955 1 0 KHAFRL CC[C@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)CCCc1ccccc1)n1cc(C(C)(C)C)nc(N[C@@H](CC(C)C)C(=O)[O-])c1=O ZINC000053188900 562696417 /nfs/dbraw/zinc/69/64/17/562696417.db2.gz VHRFTKXADAZJCT-RJGXRXQPSA-N -2 0 584.714 3.955 1 0 KHAFRL CC[C@@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)CCCc1ccccc1)n1cc(C(C)(C)C)nc(N[C@H](CC(C)C)C(=O)[O-])c1=O ZINC000053188902 562696440 /nfs/dbraw/zinc/69/64/40/562696440.db2.gz VHRFTKXADAZJCT-ZRBLBEILSA-N -2 0 584.714 3.955 1 0 KHAFRL CC[C@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)CCCc1ccccc1)n1cc(C(C)(C)C)nc(N[C@H](CC(C)C)C(=O)[O-])c1=O ZINC000053188907 562696419 /nfs/dbraw/zinc/69/64/19/562696419.db2.gz VHRFTKXADAZJCT-YTFSRNRJSA-N -2 0 584.714 3.955 1 0 KHAFRL CC(C)C[C@H](C[P@](=O)([O-])CNC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)[O-] ZINC000058512853 562698439 /nfs/dbraw/zinc/69/84/39/562698439.db2.gz MUHJKRRZVJSPQN-FGZHOGPDSA-N -2 0 504.520 3.615 1 0 KHAFRL O=C([O-])CCCN1C[C@@H](C(=O)[O-])Oc2c(NC(=O)c3ccc(OCCOc4ccccc4)cc3)cccc21 ZINC000059625873 562702109 /nfs/dbraw/zinc/70/21/09/562702109.db2.gz AMPOMGVQYYHAGU-DEOSSOPVSA-N -2 0 520.538 3.914 1 0 KHAFRL O=C([O-])CCCN1C[C@H](C(=O)[O-])Oc2c(NC(=O)c3ccc(OCCOc4ccccc4)cc3)cccc21 ZINC000059625879 562702086 /nfs/dbraw/zinc/70/20/86/562702086.db2.gz AMPOMGVQYYHAGU-XMMPIXPASA-N -2 0 520.538 3.914 1 0 KHAFRL O=C(NCc1ccccc1)[C@@H]1[C@H](COP(=O)([O-])[O-])[C@H]2CCCN2[C@@H]1c1c(F)c(F)c(F)c(F)c1F ZINC000060120967 562702556 /nfs/dbraw/zinc/70/25/56/562702556.db2.gz HSERPSNPHMBGCR-OOFYPUDQSA-N -2 0 520.391 3.559 1 0 KHAFRL O=C([O-])[C@H](OC(=O)c1cccn1Cc1ccc(F)cc1)[C@@H](OC(=O)c1cccn1Cc1ccc(F)cc1)C(=O)[O-] ZINC000064453765 562705651 /nfs/dbraw/zinc/70/56/51/562705651.db2.gz ABEMTUNNXVVJSZ-DNQXCXABSA-N -2 0 552.486 3.585 1 0 KHAFRL CCc1cc2c(cc1Cn1c3ccc(OCC(=O)[O-])cc3c(=O)c(Cc3cccc(C(=O)[O-])c3)c1C(=O)[O-])OCO2 ZINC000064528091 562707255 /nfs/dbraw/zinc/70/72/55/562707255.db2.gz PCEPXCZCOCDRRI-UHFFFAOYSA-N -3 0 559.527 3.792 1 0 KHAFRL CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-])[C@@H](O)CCCC(=O)[O-] ZINC000064622160 562708874 /nfs/dbraw/zinc/70/88/74/562708874.db2.gz PYSODLWHFWCFLV-MVZIKBKVSA-N -2 0 568.733 3.661 1 0 in-vitro KHAFRL C[C@H](CCCOS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])C[C@]4(C)[C@H]3CC[C@]12C ZINC000066099714 562711152 /nfs/dbraw/zinc/71/11/52/562711152.db2.gz BZAVQOLQKSXVSH-CJEGRPCNSA-N -3 0 618.789 3.867 1 0 KHAFRL COc1cc(-c2cc(=O)c3c(O)cc([O-])cc3o2)cc(OC)c1OC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000066103568 562711544 /nfs/dbraw/zinc/71/15/44/562711544.db2.gz OAMWCUFKPQWHAO-KRWDZBQOSA-N -2 0 521.478 3.673 1 0 KHAFRL 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 562711556 /nfs/dbraw/zinc/71/15/56/562711556.db2.gz NFMJEMVZZWSIFN-HNNXBMFYSA-N -2 0 559.524 3.552 1 0 KHAFRL O=C([O-])CC[C@@H](NC(=O)c1cc(CNc2ccc(C=C3SC(=S)NC3=O)cc2)ccc1F)C(=O)[O-] ZINC000066166297 562714099 /nfs/dbraw/zinc/71/40/99/562714099.db2.gz NEGUDZMAJDITEM-RMFUMNGISA-N -2 0 517.560 3.815 1 0 in-vitro KHAFRL O=C([O-])c1cc(O)c2c(c1)[C@@H]([C@@H]1c3cccc(O)c3C(=O)c3c(O)c(C(=O)[O-])ccc31)c1cccc(O)c1C2=O ZINC000070450824 291822004 /nfs/dbraw/zinc/82/20/04/291822004.db2.gz OPSMNFXTEHKDHO-RTWAWAEBSA-N -2 0 538.464 3.958 1 0 biogenic,in-vitro KHAFRL CCOC(=O)c1c(C)oc2cc(OCc3oc4cc(OC)c(OS(=O)(=O)[O-])cc4c3C(=O)OCC)c(OS(=O)(=O)[O-])cc21 ZINC000072105339 562720813 /nfs/dbraw/zinc/72/08/13/562720813.db2.gz ITXPYBYTVYPQAJ-UHFFFAOYSA-N -2 0 644.585 3.792 1 0 KHAFRL COc1cc2oc(C)c(C(=O)[O-])c2cc1OCc1oc2cc(OC)c(OS(=O)(=O)[O-])cc2c1C(=O)[O-] ZINC000072106041 562720923 /nfs/dbraw/zinc/72/09/23/562720923.db2.gz AAGADAKOLIONQU-UHFFFAOYSA-N -3 0 522.440 3.662 1 0 KHAFRL CCOC(=O)c1c(C)oc2cc(OC)c(OCc3oc4cc(OS(=O)(=O)[O-])c(OS(=O)(=O)[O-])cc4c3C(=O)OCC)cc21 ZINC000072106315 562721012 /nfs/dbraw/zinc/72/10/12/562721012.db2.gz MRJYNKTUBPPSNL-UHFFFAOYSA-N -2 0 644.585 3.792 1 0 KHAFRL O=C([O-])CC[C@H](NCS(=O)(=O)c1ccccc1)C(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)[O-] ZINC000072119622 562723816 /nfs/dbraw/zinc/72/38/16/562723816.db2.gz UOCOERCBTSGDPC-DQEYMECFSA-N -2 0 623.511 3.939 1 0 KHAFRL O=C([O-])C[C@@H](Cc1ccc(C[P@](=O)([O-])O)cc1)C(=O)NC1(C(=O)N[C@@H](CC(=O)[O-])C(=O)NCCCc2cccc3ccccc32)CCCCC1 ZINC000072121207 562724149 /nfs/dbraw/zinc/72/41/49/562724149.db2.gz QBSUVBVVFJXUOM-DGPALRBDSA-N -3 0 709.733 3.679 1 0 KHAFRL O=C([O-])CC[C@@H](NC(=O)c1cccc(COc2cccc(C=C3SC(=S)NC3=O)c2)c1)C(=O)[O-] ZINC000073197764 562735485 /nfs/dbraw/zinc/73/54/85/562735485.db2.gz AIIXTWRILAKSOB-LVSMMTLPSA-N -2 0 500.554 3.643 1 0 KHAFRL O=C([O-])CC[C@@H](NC(=O)c1cccc(COc2ccc(C=C3SC(=S)NC3=O)cc2)c1)C(=O)[O-] ZINC000073198530 562735725 /nfs/dbraw/zinc/73/57/25/562735725.db2.gz CEIFXVFWQFAGLC-LVSMMTLPSA-N -2 0 500.554 3.643 1 0 KHAFRL O=C([O-])CC[C@@H](NC(=O)c1ccc(COc2cccc(C=C3SC(=S)NC3=O)c2)cc1)C(=O)[O-] ZINC000073198762 562735816 /nfs/dbraw/zinc/73/58/16/562735816.db2.gz WJSHTBCUCAGNBB-LVSMMTLPSA-N -2 0 500.554 3.643 1 0 KHAFRL O=C([O-])COc1ccc(S(=O)(=O)N(Cc2ccc(-c3csnn3)cc2)Cc2ccc([C@@H]3CC(=O)[N-]S3(=O)=O)cc2)cc1 ZINC000082170181 562741407 /nfs/dbraw/zinc/74/14/07/562741407.db2.gz HWWHGCXUCFIVJN-VWLOTQADSA-N -2 0 628.710 3.791 1 0 KHAFRL O=C([O-])COc1ccc(S(=O)(=O)N(Cc2ccc(-c3csnn3)cc2)Cc2ccc([C@H]3CC(=O)[N-]S3(=O)=O)cc2)cc1 ZINC000082170183 562741439 /nfs/dbraw/zinc/74/14/39/562741439.db2.gz HWWHGCXUCFIVJN-RUZDIDTESA-N -2 0 628.710 3.791 1 0 KHAFRL CC(=O)[C@]1(OC(=O)CCC(=O)[O-])CC[C@@]2(O)[C@]1(C)[C@H](OC(=O)/C=C(\C)C(C)C)C[C@@H]1[C@@]3(C)CC[C@H](OC(=O)CCC(=O)[O-])CC3=CC[C@]12O ZINC000084597105 562743943 /nfs/dbraw/zinc/74/39/43/562743943.db2.gz WOAQSGKZBAPBBF-CNPZFERKSA-N -2 0 690.783 3.815 1 0 KHAFRL CNc1nc2nc(-c3ccc(C(F)(F)P(=O)([O-])[O-])cc3)n(CCOc3ccc(Cl)cc3)c2c(=O)[nH]1 ZINC000084655002 562747346 /nfs/dbraw/zinc/74/73/46/562747346.db2.gz ZIPYKPGMJNDUSX-UHFFFAOYSA-N -2 0 525.836 3.788 1 0 KHAFRL CCCSc1nc2ccc(NC(=O)CCNC(=O)NCCc3ccc(CC(C(=O)[O-])C(=O)[O-])cc3)cc2s1 ZINC000084672208 562748769 /nfs/dbraw/zinc/74/87/69/562748769.db2.gz XAQKXAUMONXVAC-UHFFFAOYSA-N -2 0 558.682 3.997 1 0 KHAFRL CCCSc1nc2ccc(NC(=O)CCNC(=O)NCCc3ccc(OC(C(=O)[O-])C(=O)[O-])cc3)cc2s1 ZINC000084672209 562748759 /nfs/dbraw/zinc/74/87/59/562748759.db2.gz OVKDDZVXJKGLNM-UHFFFAOYSA-N -2 0 560.654 3.586 1 0 KHAFRL CCCSc1nc2ccc(NC(=O)CCNC(=O)NCCOc3ccc(CC(C(=O)[O-])C(=O)[O-])cc3)cc2s1 ZINC000084687868 562749014 /nfs/dbraw/zinc/74/90/14/562749014.db2.gz ULZFONRJONTZBF-UHFFFAOYSA-N -2 0 574.681 3.833 1 0 KHAFRL 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)[nH]c2=O)O[C@@H]1COP(=O)([O-])[O-] ZINC000095536677 562754036 /nfs/dbraw/zinc/75/40/36/562754036.db2.gz QYYKQPBRFARZNN-MZKWEORMSA-N -2 0 806.584 3.754 1 0 KHAFRL O=C(CCCCCCC(=O)Nc1ccc(S(=O)(=O)[O-])c2cccc(S(=O)(=O)[O-])c12)Nc1ccc(S(=O)(=O)[O-])c2cccc(S(=O)(=O)[O-])c12 ZINC000095537846 562754435 /nfs/dbraw/zinc/75/44/35/562754435.db2.gz IHFYOORSBJVHDE-UHFFFAOYSA-N -4 0 744.800 3.898 1 0 KHAFRL O=C([O-])C1=C(COC(=O)c2cccc(C(=O)c3cc(Cl)cc(C(=O)c4ccccc4[O-])c3[O-])c2[O-])CS[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N12 ZINC000095543079 562757081 /nfs/dbraw/zinc/75/70/81/562757081.db2.gz NFHIWKXCLBDNAL-GUZYMRFCSA-N -4 0 759.145 3.893 1 0 KHAFRL COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc1ccc(O[C@@H](C)C(=O)[O-])c(C(=O)[O-])c1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000095546253 562758402 /nfs/dbraw/zinc/75/84/02/562758402.db2.gz UPBOZIZTMJKSPS-RNCAPKPVSA-N -2 0 765.813 3.868 1 0 KHAFRL COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc1ccc(O[C@H](C)C(=O)[O-])c(C(=O)[O-])c1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000095546254 562758389 /nfs/dbraw/zinc/75/83/89/562758389.db2.gz UPBOZIZTMJKSPS-UIUQJESISA-N -2 0 765.813 3.868 1 0 KHAFRL CC(C)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O[C@H]4O[C@H](O)[C@H](O)[C@@H](C)[C@@H]4OS(=O)(=O)[O-])[C@H]4C[C@@H](OS(=O)(=O)[O-])CC[C@]4(C)C3=CC[C@]12C)OS(=O)(=O)[O-] ZINC000095547299 562758688 /nfs/dbraw/zinc/75/86/88/562758688.db2.gz DIJQAJKUWKFSGW-QEPLISSNSA-N -3 0 804.996 3.869 1 0 KHAFRL COc1c(N2CCN(C(=O)CC(C)(C)c3cc([P@](=O)([O-])C[P@@](=O)([O-])O)ccc3OC(C)=O)[C@H](C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c21 ZINC000095548965 562759682 /nfs/dbraw/zinc/75/96/82/562759682.db2.gz OTZFITHIJRLFKX-GOSISDBHSA-N -3 0 751.638 3.544 1 0 KHAFRL COc1c(N2CCN(C(=O)CC(C)(C)c3cc([P@](=O)([O-])C[P@@](=O)([O-])O)ccc3OC(C)=O)[C@@H](C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c21 ZINC000095548966 562759656 /nfs/dbraw/zinc/75/96/56/562759656.db2.gz OTZFITHIJRLFKX-SFHVURJKSA-N -3 0 751.638 3.544 1 0 KHAFRL COc1cc([O-])c(S(=O)(=O)N2c3ccccc3Oc3ccccc32)cc1NC(=O)[C@@H]1[C@@H](C)[C@H]1C(=O)[O-] ZINC000095561989 562763569 /nfs/dbraw/zinc/76/35/69/562763569.db2.gz WDYAHXCZHAJKRJ-HFPHJRROSA-N -2 0 510.524 3.939 1 0 KHAFRL COc1cc([O-])c(S(=O)(=O)N2c3ccccc3Oc3ccccc32)cc1NC(=O)[C@H]1[C@H](C(=O)[O-])[C@H]1C ZINC000095561990 562763528 /nfs/dbraw/zinc/76/35/28/562763528.db2.gz WDYAHXCZHAJKRJ-CBAAJYMTSA-N -2 0 510.524 3.939 1 0 KHAFRL COc1ccc2nccc([C@H](O)CC[C@@H]3CC[N@H+](CCSc4sccc4P(=O)([O-])[O-])C[C@@H]3C(=O)[O-])c2c1 ZINC000095576155 562770544 /nfs/dbraw/zinc/77/05/44/562770544.db2.gz IHOOUUMJNNEBDD-QGCDCVKKSA-N -2 0 566.638 3.737 1 0 KHAFRL COc1ccc2nccc([C@@H](O)CC[C@@H]3CC[N@H+](CCSc4sccc4P(=O)([O-])[O-])C[C@@H]3C(=O)[O-])c2c1 ZINC000095578484 562771266 /nfs/dbraw/zinc/77/12/66/562771266.db2.gz IHOOUUMJNNEBDD-BUVFEPMLSA-N -2 0 566.638 3.737 1 0 KHAFRL O=c1c2ccccc2nc(-c2cccc(OS(=O)(=O)[O-])c2)n1CCCCn1cc(Cn2c(=O)c3ccccc3nc2-c2cccc(OS(=O)(=O)[O-])c2)nn1 ZINC000095581029 562772050 /nfs/dbraw/zinc/77/20/50/562772050.db2.gz QOESEUCNTJBAMY-UHFFFAOYSA-N -2 0 771.790 3.924 1 0 KHAFRL COc1cc(-c2nc3ccccc3c(=O)n2CCCCn2cc(Cn3c(=O)c4ccccc4nc3-c3cccc(OS(=O)(=O)[O-])c3)nn2)ccc1OS(=O)(=O)[O-] ZINC000095581058 562772066 /nfs/dbraw/zinc/77/20/66/562772066.db2.gz PXNXXFFAESQTTB-UHFFFAOYSA-N -2 0 801.816 3.932 1 0 KHAFRL O=c1c2ccccc2nc(-c2cccc(OS(=O)(=O)[O-])c2)n1CCCn1cc(Cn2c(=O)c3ccccc3nc2-c2cccc(OS(=O)(=O)[O-])c2)nn1 ZINC000095581196 562772072 /nfs/dbraw/zinc/77/20/72/562772072.db2.gz XEKRIPHSOZGHRI-UHFFFAOYSA-N -2 0 757.763 3.534 1 0 KHAFRL O=c1c2ccccc2nc(-c2cccc(OS(=O)(=O)[O-])c2)n1CCCCn1cc(Cn2c(=O)c3ccccc3nc2-c2ccc(OS(=O)(=O)[O-])cc2)nn1 ZINC000095581376 562772202 /nfs/dbraw/zinc/77/22/02/562772202.db2.gz KNARLTAMRGJYME-UHFFFAOYSA-N -2 0 771.790 3.924 1 0 KHAFRL COc1cc(-c2nc3ccccc3c(=O)n2CCCCn2cc(Cn3c(=O)c4ccccc4nc3-c3ccc(OS(=O)(=O)[O-])c(OC)c3)nn2)ccc1OS(=O)(=O)[O-] ZINC000095582335 562772518 /nfs/dbraw/zinc/77/25/18/562772518.db2.gz UROYODKIYSAVIH-UHFFFAOYSA-N -2 0 831.842 3.941 1 0 KHAFRL O=c1c2ccccc2nc(-c2ccc(OS(=O)(=O)[O-])cc2)n1CCCCn1cc(Cn2c(=O)c3ccccc3nc2-c2ccc(OS(=O)(=O)[O-])cc2)nn1 ZINC000095582991 562772790 /nfs/dbraw/zinc/77/27/90/562772790.db2.gz QDWGQASDBUMQEB-UHFFFAOYSA-N -2 0 771.790 3.924 1 0 KHAFRL O=c1c2ccccc2nc(-c2ccc(OS(=O)(=O)[O-])cc2)n1CCCCn1cc(Cn2c(=O)c3ccccc3nc2-c2cccc(OS(=O)(=O)[O-])c2)nn1 ZINC000095584917 562773401 /nfs/dbraw/zinc/77/34/01/562773401.db2.gz UPTUKJDQDVLZKI-UHFFFAOYSA-N -2 0 771.790 3.924 1 0 KHAFRL COC(=O)[C@H](Cc1ccc2c(c1)CO[P@](=O)([O-])O2)NC(=O)[C@H](CCC(=O)[O-])NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000095585734 562773718 /nfs/dbraw/zinc/77/37/18/562773718.db2.gz IOQRZFXFGXVZSW-UIOOFZCWSA-N -2 0 638.566 3.668 1 0 KHAFRL COc1ccc([C@H]2[C@H](c3ccc(O)cc3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1OP(=O)([O-])[O-] ZINC000095590009 562775114 /nfs/dbraw/zinc/77/51/14/562775114.db2.gz BUXAWYMVKCRBOW-GOTSBHOMSA-N -2 0 531.454 3.770 1 0 KHAFRL C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)[O-])NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000095606304 562782000 /nfs/dbraw/zinc/78/20/00/562782000.db2.gz AIOCFJTTXTYZQK-BVWVWTOJSA-N -2 0 775.815 3.600 1 0 KHAFRL CN(C)S(=O)(=O)c1ccc(CN(Cc2ccc(C(F)(F)P(=O)([O-])[O-])c(Br)c2)S(=O)(=O)c2ccc(OCC(=O)[O-])cc2)cc1 ZINC000095606757 562782381 /nfs/dbraw/zinc/78/23/81/562782381.db2.gz YGZGHANEFYTVGR-UHFFFAOYSA-N -3 0 727.495 3.781 1 0 KHAFRL CC(C)C[C@H](NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NS(C)(=O)=O)[P@@](=O)([O-])C[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000095608589 562783589 /nfs/dbraw/zinc/78/35/89/562783589.db2.gz RQLIWZBDHRWWPG-CTZUUEIXSA-N -2 0 763.851 3.689 1 0 KHAFRL 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 562784687 /nfs/dbraw/zinc/78/46/87/562784687.db2.gz MWRYPYZKRYCCBQ-DEOSSOPVSA-N -2 0 742.576 3.974 1 0 KHAFRL 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 562784698 /nfs/dbraw/zinc/78/46/98/562784698.db2.gz MWRYPYZKRYCCBQ-XMMPIXPASA-N -2 0 742.576 3.974 1 0 KHAFRL C/C(=C\[C@@H]1C[C@@H](C)[C@]2(C)[C@H](C=C3C(C(=O)[O-])=C(C[C@]45CC[C@H](O4)C(C)(C)C5=O)C[C@@H](O)[C@]32C)O1)C(=O)[O-] ZINC000095619583 571798845 /nfs/dbraw/zinc/79/88/45/571798845.db2.gz QEICCHKVLICFMW-RFIWTVCESA-N -2 0 514.615 3.826 1 0 endogenous,in-man KHAFRL C/C(=C\[C@@H]1C[C@@H](C)[C@]2(C)[C@@H](C=C3C(C(=O)[O-])=C(C[C@]45CC[C@H](O4)C(C)(C)C5=O)C[C@@H](O)[C@]32C)O1)C(=O)[O-] ZINC000095619584 571798783 /nfs/dbraw/zinc/79/87/83/571798783.db2.gz QEICCHKVLICFMW-DPKPJZESSA-N -2 0 514.615 3.826 1 0 endogenous,in-man KHAFRL O=C([O-])C(=O)Nc1ccc(C[C@H](c2nc3ccccc3o2)S(=O)(=O)[N-]C(=O)c2ccc(Cl)cc2)cc1 ZINC000096258522 562792872 /nfs/dbraw/zinc/79/28/72/562792872.db2.gz KFMRBVMJRRFUHY-HXUWFJFHSA-N -2 0 527.942 3.548 1 0 KHAFRL O=C([O-])C(=O)Nc1ccc(C[C@@H](c2nc3ccccc3o2)S(=O)(=O)[N-]C(=O)c2ccc(Cl)cc2)cc1 ZINC000096258524 562792862 /nfs/dbraw/zinc/79/28/62/562792862.db2.gz KFMRBVMJRRFUHY-FQEVSTJZSA-N -2 0 527.942 3.548 1 0 KHAFRL CCCC[C@]1(CC)CS(=O)(=O)c2cc(C(=O)NC(CC(=O)[O-])CC(=O)[O-])c(OC)cc2[C@@H](c2ccccc2)N1 ZINC000096270852 562793411 /nfs/dbraw/zinc/79/34/11/562793411.db2.gz JZUYZUVJGTTXPA-IXCJQBJRSA-N -2 0 560.669 3.548 1 0 KHAFRL CCCC[C@]1(CC)CS(=O)(=O)c2cc(CCC(=O)NC(CC(=O)[O-])CC(=O)[O-])c(OC)cc2[C@@H](c2ccccc2)N1 ZINC000096270877 562793428 /nfs/dbraw/zinc/79/34/28/562793428.db2.gz CBEGSDRGWQQNQF-LOYHVIPDSA-N -2 0 588.723 3.867 1 0 KHAFRL C[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCC(=O)[O-])P(=O)(Oc1ccccc1)Oc1ccccc1 ZINC000096271141 562793709 /nfs/dbraw/zinc/79/37/09/562793709.db2.gz VGDOEYUZTUUPPZ-AJSBUHFISA-N -2 0 635.607 3.907 1 0 KHAFRL C[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)OC(C)(C)C)C(=O)N[C@H](CCC(=O)[O-])P(=O)(Oc1ccccc1)Oc1ccccc1 ZINC000096271142 562793708 /nfs/dbraw/zinc/79/37/08/562793708.db2.gz VGDOEYUZTUUPPZ-VJBMBRPKSA-N -2 0 635.607 3.907 1 0 KHAFRL CO[C@H]1O[C@H](COCCCSCCC(=O)[O-])[C@@H](OCCCSCCC(=O)[O-])[C@@H](OCCCSCCC(=O)[O-])[C@H]1OCCCSCCC(=O)[O-] ZINC000096902994 562797750 /nfs/dbraw/zinc/79/77/50/562797750.db2.gz SDJJYKIJPOILTJ-VKPFKBQYSA-N -4 0 779.027 3.922 1 0 KHAFRL 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 ZINC000096924012 562802203 /nfs/dbraw/zinc/80/22/03/562802203.db2.gz UAQLMBBPKWAWQT-YUXAGFNASA-N -2 0 621.580 3.517 1 0 KHAFRL 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 ZINC000096924013 562802207 /nfs/dbraw/zinc/80/22/07/562802207.db2.gz UAQLMBBPKWAWQT-NYVOZVTQSA-N -2 0 621.580 3.517 1 0 KHAFRL CCC(CC)(c1ccc(C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])n1C)c1ccc(OC[C@H](O)C(C)(C)C)c(C)c1 ZINC000096937658 562804311 /nfs/dbraw/zinc/80/43/11/562804311.db2.gz KAUHXQCIJDRHJN-CVDCTZTESA-N -2 0 516.635 3.883 1 0 KHAFRL CCC(CC)(c1ccc(C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])n1C)c1ccc(OC[C@@H](O)C(C)(C)C)c(C)c1 ZINC000096937659 562804307 /nfs/dbraw/zinc/80/43/07/562804307.db2.gz KAUHXQCIJDRHJN-WMZHIEFXSA-N -2 0 516.635 3.883 1 0 KHAFRL NC(=O)c1ccc(-c2cc3c(O)c(c2)Cc2cc(S(=O)(=O)[O-])cc(c2O)Cc2cc(S(=O)(=O)[O-])cc(c2O)Cc2cc(S(=O)(=O)[O-])cc(c2O)C3)cc1 ZINC000096939407 562804800 /nfs/dbraw/zinc/80/48/00/562804800.db2.gz RLIVKMWJIQVTMI-UHFFFAOYSA-N -3 0 783.811 3.692 1 0 KHAFRL O=S(=O)([O-])c1cc2c(O)c(c1)Cc1cc(S(=O)(=O)[O-])cc(c1O)Cc1cc(S(=O)(=O)[O-])cc(c1O)Cc1cc(Br)cc(c1O)C2 ZINC000096939413 562804816 /nfs/dbraw/zinc/80/48/16/562804816.db2.gz FQYOUPZRBADJMY-UHFFFAOYSA-N -3 0 743.584 3.688 1 0 KHAFRL O=C(CS(=O)(=O)[N-]c1nc2ccc(Cl)cc2s1)C1=S(=O)([O-])N=C2Sc3cc(Cl)ccc3N2C1=O ZINC000100889837 562808463 /nfs/dbraw/zinc/80/84/63/562808463.db2.gz JPJBWUOUMFSGEI-NTCAYCPXSA-N -2 0 577.474 3.953 1 0 KHAFRL O=c1c([O-])c(Nc2cc(Cl)c(Oc3ccc([O-])c(S(=O)(=O)N4CCCCC4)c3)c(Cl)c2)c1=O ZINC000101616091 562811398 /nfs/dbraw/zinc/81/13/98/562811398.db2.gz ROXQHEATYKQYAJ-UHFFFAOYSA-N -2 0 513.355 3.711 1 0 KHAFRL O=C(C=C([O-])c1ccccc1Cl)C(=O)NC1CCC(NC(=O)C(=O)C=C([O-])c2ccccc2Cl)CC1 ZINC000101680990 562811727 /nfs/dbraw/zinc/81/17/27/562811727.db2.gz VZZJMZFXHAMWHB-UHFFFAOYSA-N -2 0 531.392 3.521 1 0 KHAFRL CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(I)ccc3N2)c([O-])c2ccccc21 ZINC000102002219 562812516 /nfs/dbraw/zinc/81/25/16/562812516.db2.gz MNFFKCPPTICIML-UHFFFAOYSA-N -2 0 537.379 3.919 1 0 KHAFRL O=C(NCc1ccccc1)[C@@H]1[C@H](COP(=O)([O-])[O-])[C@@H]2CCCN2[C@@H]1c1c(F)c(F)c(F)c(F)c1F ZINC000103232089 562818337 /nfs/dbraw/zinc/81/83/37/562818337.db2.gz HSERPSNPHMBGCR-VOUMKBAESA-N -2 0 520.391 3.559 1 0 KHAFRL COc1cc(-c2nc(C)oc2C(=O)N2CCN(c3cccc(Cl)c3)CC2)ccc1OP(=O)([O-])[O-] ZINC000103291379 562824245 /nfs/dbraw/zinc/82/42/45/562824245.db2.gz SYHXBMRSRSBHFL-UHFFFAOYSA-N -2 0 507.867 3.746 1 0 KHAFRL CS(=O)(=O)[N-]C(=O)[C@@H]1CN(CCCC(=O)[O-])c2cccc(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)c2O1 ZINC000137191219 562831348 /nfs/dbraw/zinc/83/13/48/562831348.db2.gz XFDWMOIFWMJDPH-MHZLTWQESA-N -2 0 609.701 3.849 1 0 KHAFRL CS(=O)(=O)[N-]C(=O)[C@H]1CN(CCCC(=O)[O-])c2cccc(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)c2O1 ZINC000137191261 562831358 /nfs/dbraw/zinc/83/13/58/562831358.db2.gz XFDWMOIFWMJDPH-HHHXNRCGSA-N -2 0 609.701 3.849 1 0 KHAFRL O=C([O-])c1cccc(S(=O)(=O)Nc2ccc(NS(=O)(=O)c3cccc(C(=O)[O-])c3)c3ccccc23)c1 ZINC000141534105 562833616 /nfs/dbraw/zinc/83/36/16/562833616.db2.gz XRIDDHMJUMSHKJ-UHFFFAOYSA-N -2 0 526.548 3.838 1 0 KHAFRL NC(=O)[C@H](CCCC(=O)[O-])NC(=O)[C@H](CCC(=O)[O-])NC(=O)CCc1ccc(-c2cc(-c3ccccc3)cs2)cc1 ZINC000144355602 562836197 /nfs/dbraw/zinc/83/61/97/562836197.db2.gz BLDFRIYOIZRRJI-ZEQRLZLVSA-N -2 0 579.675 3.589 1 0 KHAFRL CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)[O-])C(=O)[O-])[C@@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@@H](O)[C@@H](C)NC(C)=O)OC(=O)C[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000150353149 574049054 /nfs/dbraw/zinc/04/90/54/574049054.db2.gz GQCJWFPDXATUKS-KTGGRDMQSA-N -4 0 747.876 3.771 1 0 endogenous,in-man KHAFRL CCCC[C@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)[O-])C(=O)[O-])[C@@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@@H](O)[C@@H](C)NC(C)=O)OC(=O)C[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000150353151 574049056 /nfs/dbraw/zinc/04/90/56/574049056.db2.gz GQCJWFPDXATUKS-RICCIDEBSA-N -4 0 747.876 3.771 1 0 endogenous,in-man KHAFRL CCCC[C@@H](C)[C@H](OC(=O)C[C@@H](CC(=O)[O-])C(=O)[O-])[C@@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@@H](O)[C@@H](C)NC(C)=O)OC(=O)C[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000150353153 574049055 /nfs/dbraw/zinc/04/90/55/574049055.db2.gz GQCJWFPDXATUKS-XKIBLITISA-N -4 0 747.876 3.771 1 0 endogenous,in-man KHAFRL CCCC[C@H](C)[C@H](OC(=O)C[C@@H](CC(=O)[O-])C(=O)[O-])[C@@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@@H](O)[C@@H](C)NC(C)=O)OC(=O)C[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000150353154 574049050 /nfs/dbraw/zinc/04/90/50/574049050.db2.gz GQCJWFPDXATUKS-RGFVOAKASA-N -4 0 747.876 3.771 1 0 endogenous,in-man KHAFRL CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)[O-])C(=O)[O-])[C@@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@@H](O)[C@@H](C)[NH3+])OC(=O)C[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000150353168 574049059 /nfs/dbraw/zinc/04/90/59/574049059.db2.gz UXDPXZQHTDAXOZ-YSMHTMKCSA-N -3 0 705.839 3.593 1 0 endogenous,in-man KHAFRL CCCC[C@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)[O-])C(=O)[O-])[C@@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@@H](O)[C@@H](C)[NH3+])OC(=O)C[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000150353169 574049058 /nfs/dbraw/zinc/04/90/58/574049058.db2.gz UXDPXZQHTDAXOZ-XIQNQKIESA-N -3 0 705.839 3.593 1 0 endogenous,in-man KHAFRL CCCC[C@@H](C)[C@H](OC(=O)C[C@@H](CC(=O)[O-])C(=O)[O-])[C@@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@@H](O)[C@@H](C)[NH3+])OC(=O)C[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000150353171 574049052 /nfs/dbraw/zinc/04/90/52/574049052.db2.gz UXDPXZQHTDAXOZ-DUWKVUBLSA-N -3 0 705.839 3.593 1 0 endogenous,in-man KHAFRL CCCC[C@H](C)[C@H](OC(=O)C[C@@H](CC(=O)[O-])C(=O)[O-])[C@@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@@H](O)[C@@H](C)[NH3+])OC(=O)C[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000150353173 574049053 /nfs/dbraw/zinc/04/90/53/574049053.db2.gz UXDPXZQHTDAXOZ-YFTOYFQBSA-N -3 0 705.839 3.593 1 0 endogenous,in-man KHAFRL CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)CC(=O)N[C@H](C(=O)N[C@@H]2C[C@H](C(=O)[O-])C[C@H](C(=O)[O-])C2)C(C)C)c1 ZINC000150532532 562843838 /nfs/dbraw/zinc/84/38/38/562843838.db2.gz UIRBVORWZZIYQQ-UCTOGJPGSA-N -2 0 744.833 3.530 1 0 KHAFRL NC(=O)C[C@@H]1NC(=O)C2(CCCCC2)NC(=O)[C@@H](CC(=O)[O-])[C@@H](c2ccc(C[P@@](=O)([O-])O)cc2)/C=C/C[C@@H](Cc2cccc3ccccc32)CNC1=O ZINC000150536782 562843991 /nfs/dbraw/zinc/84/39/91/562843991.db2.gz YWOITRAWXNSFNB-FETINEJHSA-N -2 0 746.798 3.806 1 0 KHAFRL O=C([O-])[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)NS(=O)(=O)[O-] ZINC000150560618 562844880 /nfs/dbraw/zinc/84/48/80/562844880.db2.gz WDZGBBVWVGSPGU-GFCCVEGCSA-N -2 0 856.936 3.991 1 0 KHAFRL COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@@H](Cc1ccc(N(C[C@H](C(=O)[O-])c2ccccc2)C(=O)C(=O)[O-])cc1)NC(=O)OC(C)(C)C ZINC000150590588 562846138 /nfs/dbraw/zinc/84/61/38/562846138.db2.gz SANMLOZPJODERW-RRPNLBNLSA-N -2 0 721.760 3.876 1 0 KHAFRL COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@@H](Cc1ccc(N(C[C@@H](C(=O)[O-])c2ccccc2)C(=O)C(=O)[O-])cc1)NC(=O)OC(C)(C)C ZINC000150590593 562846137 /nfs/dbraw/zinc/84/61/37/562846137.db2.gz SANMLOZPJODERW-KAYWLYCHSA-N -2 0 721.760 3.876 1 0 KHAFRL C[C@]12CC[C@@H]3c4ccc(O[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]5O[C@@H](n6c(Br)nc7c6ncnc7N)[C@H](O)[C@@H]5OP(=O)([O-])[O-])cc4CC[C@H]3[C@@H]1CCC2=O ZINC000150616615 562848810 /nfs/dbraw/zinc/84/88/10/562848810.db2.gz IBESMIYKZNLCLL-FRRZBBAVSA-N -4 0 838.435 3.645 1 0 KHAFRL 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 562852364 /nfs/dbraw/zinc/85/23/64/562852364.db2.gz JTVCLRXFVFYBDC-UHFFFAOYSA-N -3 0 845.825 3.555 1 0 KHAFRL 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