smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCC[C@H](N)C(=O)N[C@@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3-c2ccc(F)cc2F)[C@H]1C ZINC000003784965 561682349 /nfs/dbraw/zinc/68/23/49/561682349.db2.gz HHAFPIFDYIOWKH-YXKWSERDSA-N -1 3 502.493 2.927 1 0 KFAFHM CCCCc1nc(C)c(CC(=O)N2CCC[C@H]2C(N)=O)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000003842621 561683950 /nfs/dbraw/zinc/68/39/50/561683950.db2.gz ZAGKVAUELHCUBW-VWLOTQADSA-N -1 3 554.655 2.809 1 0 KFAFHM CCCCc1nc(C)c(CC(=O)N2CCC[C@H]2C(N)=O)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000003842621 561683949 /nfs/dbraw/zinc/68/39/49/561683949.db2.gz ZAGKVAUELHCUBW-VWLOTQADSA-N -1 3 554.655 2.809 1 0 KFAFHM CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CS(=O)(=O)c1ccc2ccccc2n1)[N-]S(C)(=O)=O ZINC000003915845 561684938 /nfs/dbraw/zinc/68/49/38/561684938.db2.gz SPOXOUDHHVDZNM-FRXPANAUSA-N -1 3 680.849 2.786 1 0 KFAFHM C/C1=C/[C@H](C)C[C@H](C)OC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc([O-])c(I)c2)N(C)C(=O)CNC(=O)[C@H](C)C1 ZINC000005822646 561698785 /nfs/dbraw/zinc/69/87/85/561698785.db2.gz OXZSDRMSCOSPIT-RXVRGPCASA-N -1 3 627.520 2.931 1 0 KFAFHM C[C@H](OC(C)(C)C)[C@H](NC(=O)[C@H](N)CCCCNC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000006005159 561701386 /nfs/dbraw/zinc/70/13/86/561701386.db2.gz FGYNNLAYZOIOEC-FKVLARQCSA-N -1 3 550.697 2.509 1 0 KFAFHM CCOC(=O)c1sc([N-]c2nc3c(c(N4CCNCC4)n2)OCCN3Cc2cc(OC)c(OC)c(OC)c2)nc1C ZINC000006733305 561703251 /nfs/dbraw/zinc/70/32/51/561703251.db2.gz YHHHXYFWLHDBNL-UHFFFAOYSA-N -1 3 585.687 2.996 1 0 KFAFHM COC(=O)C1=C(C)N(Cc2ccccc2)[C@]23O[C@](C(=O)OC)(C(=O)N2[C@@H]1c1ccccc1)C1=C([O-])N(c2ccccc2)C(=O)[C@@H]13 ZINC000008018037 561703444 /nfs/dbraw/zinc/70/34/44/561703444.db2.gz PIEHJPMGQNQUGU-LQEIXIIRSA-N -1 3 607.619 2.934 1 0 KFAFHM COC(=O)C1=C(C)N(Cc2ccccc2)[C@]23O[C@](C(=O)OC)(C(=O)N2[C@@H]1c1ccccc1)C1=C([O-])N(c2ccccc2)C(=O)[C@@H]13 ZINC000008018050 561703467 /nfs/dbraw/zinc/70/34/67/561703467.db2.gz PIEHJPMGQNQUGU-OAKZTHQSSA-N -1 3 607.619 2.934 1 0 KFAFHM CCCCOc1ccc(-c2ccc(S(=O)(=O)C[C@@H](CN3C(=O)NC(C)(C)C3=O)N([O-])C=O)cc2)cc1 ZINC000013471914 561714032 /nfs/dbraw/zinc/71/40/32/561714032.db2.gz NATAXQWJZDVABL-HXUWFJFHSA-N -1 3 517.604 2.853 1 0 KFAFHM CCCCOc1ccc(-c2ccc(S(=O)(=O)C[C@H](CN3C(=O)NC(C)(C)C3=O)N([O-])C=O)cc2)cc1 ZINC000013471915 561714040 /nfs/dbraw/zinc/71/40/40/561714040.db2.gz NATAXQWJZDVABL-FQEVSTJZSA-N -1 3 517.604 2.853 1 0 KFAFHM CC1(C)NC(=O)N(C[C@@H](CS(=O)(=O)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)N([O-])C=O)C1=O ZINC000013471916 561714036 /nfs/dbraw/zinc/71/40/36/561714036.db2.gz BYBOLCACCXBYNF-KRWDZBQOSA-N -1 3 513.494 2.693 1 0 KFAFHM CC1(C)NC(=O)N(C[C@H](CS(=O)(=O)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)N([O-])C=O)C1=O ZINC000013471917 561714076 /nfs/dbraw/zinc/71/40/76/561714076.db2.gz BYBOLCACCXBYNF-QGZVFWFLSA-N -1 3 513.494 2.693 1 0 KFAFHM CN1C(=O)N(C[C@@H](CS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)N([O-])C=O)C(=O)C1(C)C ZINC000013471930 561714137 /nfs/dbraw/zinc/71/41/37/561714137.db2.gz SBVGWUXDJBPGDG-INIZCTEOSA-N -1 3 509.968 2.795 1 0 KFAFHM CN1C(=O)N(C[C@H](CS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)N([O-])C=O)C(=O)C1(C)C ZINC000013471931 561714096 /nfs/dbraw/zinc/71/40/96/561714096.db2.gz SBVGWUXDJBPGDG-MRXNPFEDSA-N -1 3 509.968 2.795 1 0 KFAFHM COc1ccc(NC(=O)[N-]c2nc3nn(C)c(N4CCN(C)CC4)c3c3nc(-c4ccco4)nn32)cc1 ZINC000013493999 561716776 /nfs/dbraw/zinc/71/67/76/561716776.db2.gz HVXDWPXMPDWBAE-UHFFFAOYSA-N -1 3 502.539 2.675 1 0 KFAFHM Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)[C@@H](N)Cc2ccccc2)C(=O)[O-])cc1 ZINC000013587699 561720857 /nfs/dbraw/zinc/72/08/57/561720857.db2.gz DCNBOHVQLTUPPO-ZEQRLZLVSA-N -1 3 503.665 2.951 1 0 KFAFHM CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN([O-])C=O)C(=O)c1ccc(N2CCN(CCO)CC2)cc1 ZINC000013588302 561721004 /nfs/dbraw/zinc/72/10/04/561721004.db2.gz NWFJDVCPFVFLHP-ZEQKJWHPSA-N -1 3 516.683 2.559 1 0 KFAFHM CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN([O-])C=O)C(=O)c1ccc(N2CCN(CCO)CC2)c(F)c1 ZINC000013588303 561720948 /nfs/dbraw/zinc/72/09/48/561720948.db2.gz POIOHFUNIKZZMK-ATIYNZHBSA-N -1 3 534.673 2.698 1 0 KFAFHM CCCS(=O)(=O)N(C)CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)[O-])[C@@H]1c1ccc(OC)cc1 ZINC000013765583 561728376 /nfs/dbraw/zinc/72/83/76/561728376.db2.gz NGNWEUHXBRIURS-HUVFLSCGSA-N -1 3 504.605 2.937 1 0 KFAFHM COc1cccc(OC)c1C(=O)c1c([O-])cc(C(=O)O[C@@H]2CCC[NH2+]C[C@H]2NC(=O)c2ccc(O)cc2)cc1[O-] ZINC000014944116 561742160 /nfs/dbraw/zinc/74/21/60/561742160.db2.gz JZNYVCGRZGCBKY-DENIHFKCSA-N -1 3 550.564 2.759 1 0 KFAFHM O=C(N[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCCC1)S(=O)(=O)c1ccc([O-])cc1)O[C@H]1CO[C@H]2OCC[C@@H]12 ZINC000014946340 561743615 /nfs/dbraw/zinc/74/36/15/561743615.db2.gz ITMAELNBSPGPRZ-UIPNDDLNSA-N -1 3 576.668 2.717 1 0 KFAFHM CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)OCc1ccccc1)[N-]S(C)(=O)=O ZINC000014946645 561743937 /nfs/dbraw/zinc/74/39/37/561743937.db2.gz QIYCAHAECWJXLG-ZGIBFIJWSA-N -1 3 623.772 2.897 1 0 KFAFHM CCS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCCN1CCN(CC(=O)[O-])CC1)CCCC3)C(=O)N2 ZINC000023310413 561761568 /nfs/dbraw/zinc/76/15/68/561761568.db2.gz USKFMBYPIMKTAD-QJOMJCCJSA-N -1 3 540.686 2.815 1 0 KFAFHM CCCCCCNC(=O)Nc1ccc(S(=O)(=O)N2CCC([NH2+]C[C@H](O)c3ccc([O-])c([N-]S(C)(=O)=O)c3)CC2)cc1 ZINC000025419165 561762765 /nfs/dbraw/zinc/76/27/65/561762765.db2.gz HUEJHSLVYFVRMN-SANMLTNESA-N -1 3 611.787 2.942 1 0 KFAFHM CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C[S@@](=O)c1ccccc1)[N-]S(C)(=O)=O ZINC000026015518 561766205 /nfs/dbraw/zinc/76/62/05/561766205.db2.gz VMWKIDHYEPOBNA-BJNKPIQASA-N -1 3 613.802 2.571 1 0 KFAFHM CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C[S@](=O)c1ccccc1)[N-]S(C)(=O)=O ZINC000026015524 561766242 /nfs/dbraw/zinc/76/62/42/561766242.db2.gz VMWKIDHYEPOBNA-RICIVNOFSA-N -1 3 613.802 2.571 1 0 KFAFHM CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS(=O)(=O)c1ccc2ccccc2n1)[N-]S(C)(=O)=O ZINC000026016398 561766350 /nfs/dbraw/zinc/76/63/50/561766350.db2.gz SPOXOUDHHVDZNM-OIFRRMEBSA-N -1 3 680.849 2.786 1 0 KFAFHM CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C[S@@](=O)c1ccc(F)cc1)[N-]S(C)(=O)=O ZINC000026017392 561766434 /nfs/dbraw/zinc/76/64/34/561766434.db2.gz FMYRCIGLIZSSOW-AXJAEZIJSA-N -1 3 631.792 2.711 1 0 KFAFHM CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C[S@](=O)c1ccc(F)cc1)[N-]S(C)(=O)=O ZINC000026017399 561766457 /nfs/dbraw/zinc/76/64/57/561766457.db2.gz FMYRCIGLIZSSOW-IAWPXOGVSA-N -1 3 631.792 2.711 1 0 KFAFHM CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS(=O)(=O)c1ccc(Cl)cc1)[N-]S(C)(=O)=O ZINC000026019322 561766613 /nfs/dbraw/zinc/76/66/13/561766613.db2.gz DXCSFZCMVRDPHH-HZFUHODCSA-N -1 3 664.246 2.891 1 0 KFAFHM CN1CCN(c2nc3ccc([N-]S(=O)(=O)c4ccc(Cl)cc4)cc3nc2N2CCN(C)CC2)CC1 ZINC000026163328 561768874 /nfs/dbraw/zinc/76/88/74/561768874.db2.gz UPCODOUCRPKIOT-UHFFFAOYSA-N -1 3 516.071 2.588 1 0 KFAFHM CN1CCN(c2nc3ccc([N-]S(=O)(=O)c4cccc(C(F)(F)F)c4)cc3nc2N2CCN(C)CC2)CC1 ZINC000026172787 561770251 /nfs/dbraw/zinc/77/02/51/561770251.db2.gz MRBCUUPOPCQSIE-UHFFFAOYSA-N -1 3 549.623 2.953 1 0 KFAFHM CS(=O)(=O)N1CCC[C@H]1[C@@H](CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)N([O-])C=O ZINC000026383238 561783701 /nfs/dbraw/zinc/78/37/01/561783701.db2.gz MTYCIOUNOCYLSE-VQTJNVASSA-N -1 3 552.549 2.791 1 0 KFAFHM CC1(C)C(=O)NC(=O)N1C[C@@H](CS(=O)(=O)c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1)N([O-])C=O ZINC000026385209 561784127 /nfs/dbraw/zinc/78/41/27/561784127.db2.gz JGARQZXVQXLEJV-INIZCTEOSA-N -1 3 529.493 2.573 1 0 KFAFHM CC1(C)C(=O)NC(=O)N1C[C@H](CS(=O)(=O)c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1)N([O-])C=O ZINC000026385212 561784113 /nfs/dbraw/zinc/78/41/13/561784113.db2.gz JGARQZXVQXLEJV-MRXNPFEDSA-N -1 3 529.493 2.573 1 0 KFAFHM CC1(C)NC(=O)N(C[C@@H](CS(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)N([O-])C=O)C1=O ZINC000026393222 561786218 /nfs/dbraw/zinc/78/62/18/561786218.db2.gz WCYAWVVNZFAEIQ-AWEZNQCLSA-N -1 3 545.492 2.698 1 0 KFAFHM CC1(C)NC(=O)N(C[C@H](CS(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)N([O-])C=O)C1=O ZINC000026393226 561786310 /nfs/dbraw/zinc/78/63/10/561786310.db2.gz WCYAWVVNZFAEIQ-CQSZACIVSA-N -1 3 545.492 2.698 1 0 KFAFHM CC(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCC[N-]S(=O)(=O)c1ccc(-c2ccccn2)s1 ZINC000026393979 561786344 /nfs/dbraw/zinc/78/63/44/561786344.db2.gz YRALXJNJWTYGEW-NRFANRHFSA-N -1 3 542.683 2.547 1 0 KFAFHM O=C(NCC[N-]S(=O)(=O)c1ccc(-c2ccccn2)s1)C(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1 ZINC000026403499 561789040 /nfs/dbraw/zinc/78/90/40/561789040.db2.gz KUHKUEPPTKJUMQ-QHCPKHFHSA-N -1 3 562.673 2.815 1 0 KFAFHM CC(C)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCC[N-]S(=O)(=O)c1ccc(-c2ccccn2)s1 ZINC000026404041 561789326 /nfs/dbraw/zinc/78/93/26/561789326.db2.gz INZYKFRIVKGLKF-QFIPXVFZSA-N -1 3 556.710 2.937 1 0 KFAFHM COc1cc([C@@H]2c3cc4c(cc3[C@@H]([N-]S(=O)(=O)c3sc(NC(C)=O)nc3C)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000026404711 561789750 /nfs/dbraw/zinc/78/97/50/561789750.db2.gz PBZOTUALKRQSTD-AZIXLERZSA-N -1 3 617.658 2.816 1 0 KFAFHM O=C(NCC[N-]S(=O)(=O)c1ccc(-c2ccccn2)s1)C(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc2c(c1)OCO2 ZINC000026466737 561789874 /nfs/dbraw/zinc/78/98/74/561789874.db2.gz GHRUXPKTGDSWGH-QFIPXVFZSA-N -1 3 606.682 2.544 1 0 KFAFHM COC(=O)CCc1ccc([O-])c(Oc2ccc(CCNC(=O)[C@H](CC(N)=O)NC(=O)OC(C)(C)C)cc2)c1 ZINC000026504533 561796205 /nfs/dbraw/zinc/79/62/05/561796205.db2.gz NFOXSIOUIDUQRF-FQEVSTJZSA-N -1 3 529.590 2.718 1 0 KFAFHM COc1cc(OC)c(C(=O)CCCCN2CCC3(CC2)NC(=O)NC3=O)cc1[N-]S(=O)(=O)c1ccc(C(C)=O)cc1 ZINC000026637286 561805937 /nfs/dbraw/zinc/80/59/37/561805937.db2.gz BUAUHIXXHNVYEQ-UHFFFAOYSA-N -1 3 586.667 2.734 1 0 KFAFHM COc1cc(OC)c(C(=O)CCCCN2CCC3(CC2)NC(=O)NC3=O)cc1[N-]S(=O)(=O)c1ccccc1 ZINC000026638400 561806171 /nfs/dbraw/zinc/80/61/71/561806171.db2.gz ZWHWLZKIFKWGFS-UHFFFAOYSA-N -1 3 544.630 2.532 1 0 KFAFHM COc1cccc(OC)c1C(=O)c1c([O-])cc(C(=O)O[C@@H]2CCC[NH2+]C[C@@H]2NC(=O)c2ccc(O)cc2)cc1[O-] ZINC000026640783 561806651 /nfs/dbraw/zinc/80/66/51/561806651.db2.gz JZNYVCGRZGCBKY-SIKLNZKXSA-N -1 3 550.564 2.759 1 0 KFAFHM COc1ccc(S(=O)(=O)[N-]c2cc(C(=O)CCCCN3CCC4(CC3)NC(=O)NC4=O)c(OC)cc2OC)cc1 ZINC000026646599 561807470 /nfs/dbraw/zinc/80/74/70/561807470.db2.gz STMWPBLSVVYQOJ-UHFFFAOYSA-N -1 3 574.656 2.540 1 0 KFAFHM COc1cc(OC)c(C(=O)CCCCN2CCC3(CC2)NC(=O)NC3=O)cc1[N-]S(=O)(=O)c1ccc(C)cc1 ZINC000026648279 561807907 /nfs/dbraw/zinc/80/79/07/561807907.db2.gz SCUZRKCVDYLNBJ-UHFFFAOYSA-N -1 3 558.657 2.840 1 0 KFAFHM COc1cc(OC)c(C(=O)CCCCN2CCC3(CC2)NC(=O)NC3=O)cc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000026652708 561808779 /nfs/dbraw/zinc/80/87/79/561808779.db2.gz GLBXGURUAAGNJO-UHFFFAOYSA-N -1 3 562.620 2.671 1 0 KFAFHM CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C[S@@](=O)c1ccc(F)cc1)[N-]S(C)(=O)=O ZINC000026733356 561816939 /nfs/dbraw/zinc/81/69/39/561816939.db2.gz WXOMYWCKSSDBHF-DDKUALPHSA-N -1 3 692.920 2.735 1 0 KFAFHM CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C[S@](=O)c1ccc(F)cc1)[N-]S(C)(=O)=O ZINC000026733360 561816932 /nfs/dbraw/zinc/81/69/32/561816932.db2.gz WXOMYWCKSSDBHF-XURRRYTMSA-N -1 3 692.920 2.735 1 0 KFAFHM CS(=O)(=O)[N-]c1cc(OC[C@@H](O)C[NH2+]CC2CCN(S(=O)(=O)c3ccc(NC(=O)NCc4cc(F)ccc4F)cc3)CC2)ccc1[O-] ZINC000026751525 561819864 /nfs/dbraw/zinc/81/98/64/561819864.db2.gz BHZXRWNFNZHPOG-DEOSSOPVSA-N -1 3 697.783 2.794 1 0 KFAFHM CN(C)C(=O)c1ccc(C(NC[C@H](O)c2ccc(O)c([N-]S(C)(=O)=O)c2)c2ccc(C(=O)N(C)C)cc2)cc1 ZINC000026829330 561822648 /nfs/dbraw/zinc/82/26/48/561822648.db2.gz SEIUANXXMNNNHA-VWLOTQADSA-N -1 3 554.669 2.580 1 0 KFAFHM CCCN(CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)[O-])[C@@H]1c1ccc(OC)cc1)S(=O)(=O)CCOC ZINC000026956482 561829193 /nfs/dbraw/zinc/82/91/93/561829193.db2.gz QBRVNHPTUVFDIT-RCXJIHSJSA-N -1 3 548.658 2.953 1 0 KFAFHM Cc1ccc([N-]S(=O)(=O)Cc2ccc(F)cc2Cl)c(=O)n1CC(=O)N[C@@H]1CCc2nc(N)sc2C1 ZINC000026962141 561829708 /nfs/dbraw/zinc/82/97/08/561829708.db2.gz MZQZJZKJAMRPKS-OAHLLOKOSA-N -1 3 540.042 2.604 1 0 KFAFHM Cc1ccc([N-]S(=O)(=O)Cc2ccc(F)cc2Cl)c(=O)n1CC(=O)N[C@H]1CCc2nc(N)sc2C1 ZINC000026962150 561829624 /nfs/dbraw/zinc/82/96/24/561829624.db2.gz MZQZJZKJAMRPKS-HNNXBMFYSA-N -1 3 540.042 2.604 1 0 KFAFHM Cc1ccc([N-]S(=O)(=O)Cc2ccc(F)cc2Cl)c(=O)n1CC(=O)NC[C@@H]1CCc2n[nH]cc2C1 ZINC000026967759 561830202 /nfs/dbraw/zinc/83/02/02/561830202.db2.gz BFDRDHUDXFZPSA-OAHLLOKOSA-N -1 3 522.002 2.536 1 0 KFAFHM Cc1ccc([N-]S(=O)(=O)Cc2ccc(F)cc2Cl)c(=O)n1CC(=O)NC[C@H]1CCc2n[nH]cc2C1 ZINC000026967769 561830182 /nfs/dbraw/zinc/83/01/82/561830182.db2.gz BFDRDHUDXFZPSA-HNNXBMFYSA-N -1 3 522.002 2.536 1 0 KFAFHM CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)[O-])[C@@H]1CCN1C(=O)CCC1=O ZINC000026974544 561830837 /nfs/dbraw/zinc/83/08/37/561830837.db2.gz BRSOPSHDSYSPIO-PBDKAQRYSA-N -1 3 529.634 2.852 1 0 KFAFHM COc1ccc([C@](C)(NC[C@H](O)c2ccc(O)c([N-]S(C)(=O)=O)c2)C(=O)Nc2ccccc2OC)cc1 ZINC000027100581 561838674 /nfs/dbraw/zinc/83/86/74/561838674.db2.gz FMIAVEUDQQPCOV-OZXSUGGESA-N -1 3 529.615 2.958 1 0 KFAFHM COc1ccc([C@](C)(NC[C@H](O)c2ccc(O)c([N-]S(C)(=O)=O)c2)C(=O)Nc2cccc(O)c2)cc1 ZINC000027102672 561839157 /nfs/dbraw/zinc/83/91/57/561839157.db2.gz FCHYVYSFRFRLIW-ZCYQVOJMSA-N -1 3 515.588 2.655 1 0 KFAFHM COc1ccc([C@](C)(NC[C@H](O)c2ccc(O)c([N-]S(C)(=O)=O)c2)C(=O)Nc2ccc(O)cc2)cc1 ZINC000027103893 561839541 /nfs/dbraw/zinc/83/95/41/561839541.db2.gz LYIHONGEYSWGDC-ZCYQVOJMSA-N -1 3 515.588 2.655 1 0 KFAFHM COc1ccc([C@](C)(NC[C@H](O)c2ccc(O)c([N-]S(C)(=O)=O)c2)C(=O)Nc2ccc(OC)c(OC)c2)cc1 ZINC000027105538 561840029 /nfs/dbraw/zinc/84/00/29/561840029.db2.gz XWWMEJFJAGHZHR-HOFKKMOUSA-N -1 3 559.641 2.967 1 0 KFAFHM COc1ccc([C@H](NC[C@H](O)c2ccc(O)c([N-]S(C)(=O)=O)c2)C(=O)Nc2ccc3c(c2)OCO3)cc1 ZINC000027106405 561840255 /nfs/dbraw/zinc/84/02/55/561840255.db2.gz SUCUIQQTIPILON-URXFXBBRSA-N -1 3 529.571 2.504 1 0 KFAFHM COc1ccc([C@](C)(NC[C@H](O)c2ccc(O)c([N-]S(C)(=O)=O)c2)C(=O)Nc2cc(OC)c(OC)c(OC)c2)cc1 ZINC000027106680 561840277 /nfs/dbraw/zinc/84/02/77/561840277.db2.gz QXJJXBJTLXLKJR-FIPFOOKPSA-N -1 3 589.667 2.975 1 0 KFAFHM COc1ccc(NC(=O)[C@@](C)(NC[C@H](O)c2ccc(O)c([N-]S(C)(=O)=O)c2)c2ccc(OC)cc2)cc1 ZINC000027109248 561840943 /nfs/dbraw/zinc/84/09/43/561840943.db2.gz IYVICCIHQPSHNB-AHWVRZQESA-N -1 3 529.615 2.958 1 0 KFAFHM COc1ccc([C@](C)(NC[C@H](O)c2ccc(O)c([N-]S(C)(=O)=O)c2)C(=O)Nc2cccc(OC)c2)cc1 ZINC000027109443 561840939 /nfs/dbraw/zinc/84/09/39/561840939.db2.gz XIPFERRFRIPHGR-AHWVRZQESA-N -1 3 529.615 2.958 1 0 KFAFHM N=C(N)c1cc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](NCC(=O)[O-])C(c2ccccc2)c2ccccc2)cs1 ZINC000027187531 561842788 /nfs/dbraw/zinc/84/27/88/561842788.db2.gz TZMHYFQPVHJVRY-SQJMNOBHSA-N -1 3 533.654 2.514 1 0 KFAFHM O=C([O-])[C@H](CNC(=O)C1=NOC2(C1)CCC(CNc1ncc[nH]1)CC2)S(=O)(=O)c1c(Cl)cccc1Cl ZINC000027214949 561848148 /nfs/dbraw/zinc/84/81/48/561848148.db2.gz PMAJLXGMRNEKIX-YBEBCVOYSA-N -1 3 558.444 2.877 1 0 KFAFHM C[C@@H](N)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)[O-] ZINC000027406546 561855505 /nfs/dbraw/zinc/85/55/05/561855505.db2.gz GCNQWXOWXBIKEQ-VXSXJSKRSA-N -1 3 690.801 2.740 1 0 KFAFHM O=C([O-])[C@H](CNC(=O)c1ccc2c(cnn2CCCNc2ncc[nH]2)c1)NS(=O)(=O)c1ccc2ccccc2c1 ZINC000027647010 561875893 /nfs/dbraw/zinc/87/58/93/561875893.db2.gz FPHTZWODHSAREX-QHCPKHFHSA-N -1 3 561.624 2.576 1 0 KFAFHM O=C([O-])[C@H](CNC(=O)c1ccc2c(cnn2CCCNc2[nH]cc[nH+]2)c1)[N-]S(=O)(=O)c1c(Cl)cccc1Cl ZINC000027648162 561876229 /nfs/dbraw/zinc/87/62/29/561876229.db2.gz GVYNMUHOCJCTAC-SFHVURJKSA-N -1 3 580.454 2.730 1 0 KFAFHM O=C([O-])[C@H](CNC(=O)c1ccc2c(cnn2CCCNc2ncc[nH]2)c1)NS(=O)(=O)c1ccc(Cl)c(Cl)c1 ZINC000027648168 561876210 /nfs/dbraw/zinc/87/62/10/561876210.db2.gz UEECFINMWUCQEJ-IBGZPJMESA-N -1 3 580.454 2.730 1 0 KFAFHM CC(C)(C)c1ccc(S(=O)(=O)N[C@@H](CNC(=O)c2ccc3c(cnn3CCCNc3ncc[nH]3)c2)C(=O)[O-])cc1 ZINC000027651338 561876726 /nfs/dbraw/zinc/87/67/26/561876726.db2.gz FLNUDQDCPXXSFF-QFIPXVFZSA-N -1 3 567.672 2.721 1 0 KFAFHM O=C([O-])[C@H](CNC(=O)c1ccc2c(cnn2CCCNc2ncc[nH]2)c1)NS(=O)(=O)c1cccc2ccccc21 ZINC000027653354 561876990 /nfs/dbraw/zinc/87/69/90/561876990.db2.gz ADIJTHIVOWWIHS-QFIPXVFZSA-N -1 3 561.624 2.576 1 0 KFAFHM CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN([O-])C=O)C(=O)c1cc(F)c(F)cc1N1CCN(CCO)CC1 ZINC000027656324 561877639 /nfs/dbraw/zinc/87/76/39/561877639.db2.gz GNMHZXHBDNRMPA-FQRUVTKNSA-N -1 3 552.663 2.837 1 0 KFAFHM CCCn1c2[nH]c(-c3ccc(OCC(=O)NCCc4ccc(O)cc4)cc3[O-])nc2c(=O)n(CCC)c1=O ZINC000027706813 561878978 /nfs/dbraw/zinc/87/89/78/561878978.db2.gz OEJNOJIZQSPNFJ-UHFFFAOYSA-N -1 3 521.574 2.522 1 0 KFAFHM CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN([O-])C=O)C(=O)c1ccc(N2CCN(CCN3CCOCC3)CC2)cc1 ZINC000027710347 561879568 /nfs/dbraw/zinc/87/95/68/561879568.db2.gz GNKDAFHMMHAYTA-POURPWNDSA-N -1 3 585.790 2.899 1 0 KFAFHM CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cc3cccc(OC)c3cc2C1=O)C(=O)[O-] ZINC000027732648 561881425 /nfs/dbraw/zinc/88/14/25/561881425.db2.gz YCHWBZQRFSMZCL-PVHODMMVSA-N -1 3 602.688 2.766 1 0 KFAFHM CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cc3ccccc3c(OC)c2C1=O)C(=O)[O-] ZINC000027733028 561881443 /nfs/dbraw/zinc/88/14/43/561881443.db2.gz PAILGNIROCKBQU-ZNZIZOMTSA-N -1 3 602.688 2.766 1 0 KFAFHM CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cc3ccc(OC)cc3cc2C1=O)C(=O)[O-] ZINC000027740893 561882499 /nfs/dbraw/zinc/88/24/99/561882499.db2.gz RKPZBJWTTSNTOI-PKTNWEFCSA-N -1 3 602.688 2.766 1 0 KFAFHM CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)[O-])c1ccccc1 ZINC000027740930 561882522 /nfs/dbraw/zinc/88/25/22/561882522.db2.gz IZXHKSIJYAXOFC-ZNZIZOMTSA-N -1 3 558.635 2.887 1 0 KFAFHM CNC(=O)[C@H](NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)[O-])c1ccccc1 ZINC000027740941 561882510 /nfs/dbraw/zinc/88/25/10/561882510.db2.gz IZXHKSIJYAXOFC-UODIDJSMSA-N -1 3 558.635 2.887 1 0 KFAFHM CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)[O-] ZINC000027742870 561882608 /nfs/dbraw/zinc/88/26/08/561882608.db2.gz XRAGTWOVABKXJS-SGNDLWITSA-N -1 3 538.645 2.560 1 0 KFAFHM CCCCCCn1c(=O)[n-]n(-c2ccc(S(=O)(=O)[N-]c3ccc(CC[NH2+]C[C@H](O)c4cccnc4)cc3)cc2)c1=O ZINC000027854536 561886523 /nfs/dbraw/zinc/88/65/23/561886523.db2.gz VFWQUQCFDQRHGW-MHZLTWQESA-N -1 3 580.711 2.969 1 0 KFAFHM CC[C@@H](NC(=O)c1ccc(C(=N)N2CCOCC2)cc1F)C(C)(C)C(=O)N1CCC(CC(=O)[O-])CC1 ZINC000027989637 561892781 /nfs/dbraw/zinc/89/27/81/561892781.db2.gz RWOKUJVVMCQGKN-OAQYLSRUSA-N -1 3 504.603 2.731 1 0 KFAFHM COc1cc(CC(=O)N2CCC[C@@H]2CN2CCN(CC(=O)[O-])CC2)ccc1NC(=O)Nc1ccccc1C ZINC000028343818 561914516 /nfs/dbraw/zinc/91/45/16/561914516.db2.gz GCTCMPMLQFPTJM-JOCHJYFZSA-N -1 3 523.634 2.883 1 0 KFAFHM COc1cc(CC(=O)N2CCC[C@H]2CN2CCN(CC(=O)[O-])CC2)ccc1NC(=O)Nc1ccccc1C ZINC000028343825 561914485 /nfs/dbraw/zinc/91/44/85/561914485.db2.gz GCTCMPMLQFPTJM-QFIPXVFZSA-N -1 3 523.634 2.883 1 0 KFAFHM CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)[O-])C(C)C)C(C)(C)[S@@](C)=O)C(C)(C)c1ccccc1 ZINC000028347817 561915175 /nfs/dbraw/zinc/91/51/75/561915175.db2.gz HAKROMHHTYVPIY-BAMNWTJJSA-N -1 3 521.724 2.708 1 0 KFAFHM CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)[O-])C(C)C)C(C)(C)[S@](C)=O)C(C)(C)c1ccccc1 ZINC000028347825 561915185 /nfs/dbraw/zinc/91/51/85/561915185.db2.gz HAKROMHHTYVPIY-YFBVJFJYSA-N -1 3 521.724 2.708 1 0 KFAFHM CCOC(=O)c1sc([N-]c2nc3c(c(N4CCNCC4)n2)CCN3Cc2ccc(S(C)(=O)=O)cc2)nc1C ZINC000028349819 561915332 /nfs/dbraw/zinc/91/53/32/561915332.db2.gz SQHSWJMKBZBAIA-UHFFFAOYSA-N -1 3 557.702 2.538 1 0 KFAFHM CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc2c(c(CC)nn2C2CCCC2)c(=O)[n-]1 ZINC000028353088 561915808 /nfs/dbraw/zinc/91/58/08/561915808.db2.gz MMCFWOPLWHFLMT-UHFFFAOYSA-N -1 3 514.652 2.799 1 0 KFAFHM CCOC(=O)c1sc([N-]c2nc3c(c(N4CCNCC4)n2)CCCN3Cc2ccc(S(C)(=O)=O)cc2)nc1C ZINC000028354969 561916092 /nfs/dbraw/zinc/91/60/92/561916092.db2.gz ZPKRUGWZEIVUJH-UHFFFAOYSA-N -1 3 571.729 2.928 1 0 KFAFHM CCC[C@H](NC(=O)[C@@H]1[C@@H]2CCC[C@@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCc1nn[n-]n1)C(C)C)C(C)C)C(=O)C(=O)N[C@@H](C)c1ccccc1 ZINC000028359702 561916572 /nfs/dbraw/zinc/91/65/72/561916572.db2.gz WRKKDKVSSULHSU-DMYMTROSSA-N -1 3 735.931 2.553 1 0 KFAFHM CCC[C@H](NC(=O)[C@@H]1[C@@H]2CCC[C@@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCc1nnn[n-]1)C(C)C)C(C)C)C(=O)C(=O)N[C@@H](C)c1ccccc1 ZINC000028359702 561916570 /nfs/dbraw/zinc/91/65/70/561916570.db2.gz WRKKDKVSSULHSU-DMYMTROSSA-N -1 3 735.931 2.553 1 0 KFAFHM CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCc1nn[n-]n1)C(C)C)C(C)C)C(=O)C(=O)N[C@@H](C)c1ccccc1 ZINC000028359717 561916582 /nfs/dbraw/zinc/91/65/82/561916582.db2.gz WRKKDKVSSULHSU-UDYKOWIDSA-N -1 3 735.931 2.553 1 0 KFAFHM CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCc1nnn[n-]1)C(C)C)C(C)C)C(=O)C(=O)N[C@@H](C)c1ccccc1 ZINC000028359717 561916580 /nfs/dbraw/zinc/91/65/80/561916580.db2.gz WRKKDKVSSULHSU-UDYKOWIDSA-N -1 3 735.931 2.553 1 0 KFAFHM COc1cc([C@@H]2c3cc4c(cc3[C@@H](N[C@@H](CSC)C(=O)OCCCCCn3cc(F)c(=O)[n-]c3=O)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000028362086 561916886 /nfs/dbraw/zinc/91/68/86/561916886.db2.gz HEDXKBRXTTYQFJ-YUDWXHTHSA-N -1 3 715.753 2.838 1 0 KFAFHM COc1cc([C@@H]2c3cc4c(cc3[C@@H](N[C@H](CSC)C(=O)OCCCCCn3cc(F)c(=O)[n-]c3=O)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000028362094 561916895 /nfs/dbraw/zinc/91/68/95/561916895.db2.gz HEDXKBRXTTYQFJ-VDBPBVFISA-N -1 3 715.753 2.838 1 0 KFAFHM CC(C)[C@H](Oc1ccc(CNC(=O)[C@@H]2CSCN2C(=O)C[C@@H](N)Cc2cc(F)ccc2F)cc1)C(=O)[O-] ZINC000028367125 561917696 /nfs/dbraw/zinc/91/76/96/561917696.db2.gz GKMOQWBWMMGWKN-APTRMMRNSA-N -1 3 535.613 2.931 1 0 KFAFHM CC(C)[C@H](Oc1ccc(CNC(=O)[C@@H]2CSCN2C(=O)C[C@H](N)Cc2cc(F)ccc2F)cc1)C(=O)[O-] ZINC000028367131 561917692 /nfs/dbraw/zinc/91/76/92/561917692.db2.gz GKMOQWBWMMGWKN-UCFCWBNQSA-N -1 3 535.613 2.931 1 0 KFAFHM CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1CCC[C@@H]1C(=O)[O-])C(C)C)C(C)(C)C)C(C)(C)c1ccccc1 ZINC000028367245 561917845 /nfs/dbraw/zinc/91/78/45/561917845.db2.gz LTYVUHJPBORWCJ-KAOXLYBCSA-N -1 3 530.710 2.642 1 0 KFAFHM CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)N1C[C@@H](O)C[C@@H]1C(=O)[O-])C(C)C)C(C)(C)C)C(C)(C)c1ccccc1 ZINC000028369443 561918065 /nfs/dbraw/zinc/91/80/65/561918065.db2.gz KEQRNTVHTPHPFB-HAQYIRPYSA-N -1 3 586.774 2.559 1 0 KFAFHM CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)N1C[C@H](O)C[C@@H]1C(=O)[O-])C(C)C)C(C)(C)C)C(C)(C)c1ccccc1 ZINC000028369449 561918077 /nfs/dbraw/zinc/91/80/77/561918077.db2.gz KEQRNTVHTPHPFB-MDKNNQRUSA-N -1 3 586.774 2.559 1 0 KFAFHM COc1cc([C@@H]2c3cc4c(cc3[C@@H](N[C@@H](Cc3ccccc3)C(=O)OCCCn3cc(F)c(=O)[n-]c3=O)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000028370934 561918285 /nfs/dbraw/zinc/91/82/85/561918285.db2.gz SACSSTSWISHVBP-LWMTVGAJSA-N -1 3 717.703 2.937 1 0 KFAFHM COc1cc([C@@H]2c3cc4c(cc3[C@@H](N[C@H](Cc3ccccc3)C(=O)OCCCn3cc(F)c(=O)[n-]c3=O)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000028370941 561918275 /nfs/dbraw/zinc/91/82/75/561918275.db2.gz SACSSTSWISHVBP-BSKKKTDXSA-N -1 3 717.703 2.937 1 0 KFAFHM CNCC(=O)N[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)[O-])C(C)C)C(C)(C)C)C(C)(C)c1ccccc1 ZINC000028455929 561923657 /nfs/dbraw/zinc/92/36/57/561923657.db2.gz NHSSCFOUQITCGZ-ZNATVVAESA-N -1 3 530.710 2.713 1 0 KFAFHM NC(=O)c1cn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)c2nn[n-]c(=O)c12 ZINC000028520335 561928794 /nfs/dbraw/zinc/92/87/94/561928794.db2.gz MBLGYEVCFWMEPX-UQCYUJMQSA-N -1 3 623.578 2.836 1 0 KFAFHM CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc2c(nc3ccc(Br)c(C)n32)c(=O)[n-]1 ZINC000028523160 561930001 /nfs/dbraw/zinc/93/00/01/561930001.db2.gz SYJKTEZKCOXGJR-UHFFFAOYSA-N -1 3 561.462 2.644 1 0 KFAFHM CCOc1ccc(S(=O)(=O)N2CCN(C(C)C)CC2)cc1-c1nc2c(nc3cccc(C)n32)c(=O)[n-]1 ZINC000028525379 561931199 /nfs/dbraw/zinc/93/11/99/561931199.db2.gz HZBIYAYMRFNKDR-UHFFFAOYSA-N -1 3 510.620 2.660 1 0 KFAFHM CC(C)(C)NC(=O)c1ccccc1C[C@H](O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CS(=O)(=O)c1ccc(Cl)cc1)[N-]S(C)(=O)=O ZINC000028704804 561948790 /nfs/dbraw/zinc/94/87/90/561948790.db2.gz DXCSFZCMVRDPHH-PKTNWEFCSA-N -1 3 664.246 2.891 1 0 KFAFHM N=C(N)c1c([O-])c(F)c(CNC(=O)Cn2c(=O)c(NC3CCC3)nc(Cl)c2-c2cccc(N)c2)c(F)c1F ZINC000028707623 561950137 /nfs/dbraw/zinc/95/01/37/561950137.db2.gz VSRRLBVLXXXOPX-UHFFFAOYSA-N -1 3 549.941 2.834 1 0 KFAFHM O=C([O-])C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NC[C@@H](F)CN2)c1)c1cc(Br)cc(Br)c1 ZINC000028714312 561954905 /nfs/dbraw/zinc/95/49/05/561954905.db2.gz XVOQGTVDXXETSK-GOSISDBHSA-N -1 3 615.254 2.688 1 0 KFAFHM O=C([O-])C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NC[C@@H](F)CN2)c1)c1cc(Br)cc(I)c1 ZINC000028714318 561954931 /nfs/dbraw/zinc/95/49/31/561954931.db2.gz DVIJUBADZCIIOA-GOSISDBHSA-N -1 3 662.254 2.531 1 0 KFAFHM Cc1ccc(S(=O)(=O)N[C@@H](CCC(=O)N2CCC3(CC2)CCN(c2ccncc2)CC3)C(=O)[O-])cc1 ZINC000028755496 561955626 /nfs/dbraw/zinc/95/56/26/561955626.db2.gz JKEXIYXWHPGQLX-QHCPKHFHSA-N -1 3 514.648 2.811 1 0 KFAFHM Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)C2CCC3(CC2)CCN(c2ccncc2)CC3)C(=O)[O-])cc1 ZINC000028757021 561956645 /nfs/dbraw/zinc/95/66/45/561956645.db2.gz BGZXFBKQLANYBE-QHCPKHFHSA-N -1 3 514.648 2.715 1 0 KFAFHM CCCCCC[C@@H](N)C(=O)N[C@@H](CCCCCC)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000028875931 561975687 /nfs/dbraw/zinc/97/56/87/561975687.db2.gz KYEWSRJSGDYDNJ-BDGPUAICSA-N -1 3 614.788 2.783 1 0 KFAFHM CCCCCC[C@H](N)C(=O)N[C@@H](CCCCCC)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000028875936 561975655 /nfs/dbraw/zinc/97/56/55/561975655.db2.gz KYEWSRJSGDYDNJ-MNUOIFNESA-N -1 3 614.788 2.783 1 0 KFAFHM CCCCCC[C@@H](N)C(=O)N[C@H](CCCCCC)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000028875941 561975653 /nfs/dbraw/zinc/97/56/53/561975653.db2.gz KYEWSRJSGDYDNJ-ZDEZRRDYSA-N -1 3 614.788 2.783 1 0 KFAFHM CCCCCC[C@@H](NC(=O)[C@@H](N)CCCCCC)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000028875946 561975661 /nfs/dbraw/zinc/97/56/61/561975661.db2.gz KYEWSRJSGDYDNJ-KMQNXVAFSA-N -1 3 614.788 2.783 1 0 KFAFHM Cc1cc(COc2ccc(C(=O)NC[C@@]3(N4CCN(C(C)C)CC4)C(=O)[N-]C(=O)NC3=O)cc2)c2ccccc2n1 ZINC000028892637 561978495 /nfs/dbraw/zinc/97/84/95/561978495.db2.gz NIJRSBKAMIDLFF-UHFFFAOYSA-N -1 3 558.639 2.823 1 0 KFAFHM Cc1cc(COc2ccc(C(=O)NC[C@]3(N4CCN(C(C)C)CC4)C(=O)[N-]C(=O)NC3=O)cc2)c2ccccc2n1 ZINC000028892637 561978494 /nfs/dbraw/zinc/97/84/94/561978494.db2.gz NIJRSBKAMIDLFF-UHFFFAOYSA-N -1 3 558.639 2.823 1 0 KFAFHM C[C@@H]1CN=C([C@@H](Cc2ccc([C@@H]3CC(=O)[N-]S3(=O)=O)cc2)NS(=O)(=O)c2cccc(C(F)(F)F)c2)N1 ZINC000028977400 561987122 /nfs/dbraw/zinc/98/71/22/561987122.db2.gz IKHWPFMJQXXYAP-ZNOIYHFQSA-N -1 3 544.577 2.716 1 0 KFAFHM C[C@@H]1CN=C([C@H](Cc2ccc([C@@H]3CC(=O)[N-]S3(=O)=O)cc2)NS(=O)(=O)c2cccc(C(F)(F)F)c2)N1 ZINC000028977406 561987216 /nfs/dbraw/zinc/98/72/16/561987216.db2.gz IKHWPFMJQXXYAP-VMDGZTHMSA-N -1 3 544.577 2.716 1 0 KFAFHM C[C@@H]1CN=C([C@@H](Cc2ccc([C@H]3CC(=O)[N-]S3(=O)=O)cc2)NS(=O)(=O)c2cccc(C(F)(F)F)c2)N1 ZINC000028977413 561987178 /nfs/dbraw/zinc/98/71/78/561987178.db2.gz IKHWPFMJQXXYAP-UPRAQXHNSA-N -1 3 544.577 2.716 1 0 KFAFHM C[C@@H]1CN=C([C@H](Cc2ccc([C@H]3CC(=O)[N-]S3(=O)=O)cc2)NS(=O)(=O)c2cccc(C(F)(F)F)c2)N1 ZINC000028977419 561987186 /nfs/dbraw/zinc/98/71/86/561987186.db2.gz IKHWPFMJQXXYAP-ZNZDAUKMSA-N -1 3 544.577 2.716 1 0 KFAFHM C[C@H]1CN=C([C@@H](Cc2ccc([C@@H]3CC(=O)[N-]S3(=O)=O)cc2)NS(=O)(=O)c2cccc(C(F)(F)F)c2)N1 ZINC000028977425 561987230 /nfs/dbraw/zinc/98/72/30/561987230.db2.gz IKHWPFMJQXXYAP-BKTGTZMESA-N -1 3 544.577 2.716 1 0 KFAFHM C[C@H]1CN=C([C@H](Cc2ccc([C@@H]3CC(=O)[N-]S3(=O)=O)cc2)NS(=O)(=O)c2cccc(C(F)(F)F)c2)N1 ZINC000028977431 561987140 /nfs/dbraw/zinc/98/71/40/561987140.db2.gz IKHWPFMJQXXYAP-AGRHKRQWSA-N -1 3 544.577 2.716 1 0 KFAFHM C[C@H]1CN=C([C@@H](Cc2ccc([C@H]3CC(=O)[N-]S3(=O)=O)cc2)NS(=O)(=O)c2cccc(C(F)(F)F)c2)N1 ZINC000028977437 561987158 /nfs/dbraw/zinc/98/71/58/561987158.db2.gz IKHWPFMJQXXYAP-MJXNMMHHSA-N -1 3 544.577 2.716 1 0 KFAFHM C[C@H]1CN=C([C@H](Cc2ccc([C@H]3CC(=O)[N-]S3(=O)=O)cc2)NS(=O)(=O)c2cccc(C(F)(F)F)c2)N1 ZINC000028977443 561987166 /nfs/dbraw/zinc/98/71/66/561987166.db2.gz IKHWPFMJQXXYAP-FASAQXTFSA-N -1 3 544.577 2.716 1 0 KFAFHM Cc1cc(C[C@@H](NS(=O)(=O)c2cccc(F)c2)C2=NC[C@@H](CCOc3cccc(S(C)(=O)=O)c3)N2)ccc1[C@@H]1CC(=O)[N-]S1(=O)=O ZINC000028977663 561987306 /nfs/dbraw/zinc/98/73/06/561987306.db2.gz RLNXXAOIKBYYIZ-OFEZKSIWSA-N -1 3 692.813 2.998 1 0 KFAFHM Cc1cc(C[C@H](NS(=O)(=O)c2cccc(F)c2)C2=NC[C@@H](CCOc3cccc(S(C)(=O)=O)c3)N2)ccc1[C@@H]1CC(=O)[N-]S1(=O)=O ZINC000028977669 561987315 /nfs/dbraw/zinc/98/73/15/561987315.db2.gz RLNXXAOIKBYYIZ-WWEDSPNTSA-N -1 3 692.813 2.998 1 0 KFAFHM Cc1cc(C[C@@H](NS(=O)(=O)c2cccc(F)c2)C2=NC[C@@H](CCOc3cccc(S(C)(=O)=O)c3)N2)ccc1[C@H]1CC(=O)[N-]S1(=O)=O ZINC000028977675 561987335 /nfs/dbraw/zinc/98/73/35/561987335.db2.gz RLNXXAOIKBYYIZ-MWVDVNALSA-N -1 3 692.813 2.998 1 0 KFAFHM Cc1cc(C[C@H](NS(=O)(=O)c2cccc(F)c2)C2=NC[C@@H](CCOc3cccc(S(C)(=O)=O)c3)N2)ccc1[C@H]1CC(=O)[N-]S1(=O)=O ZINC000028977681 561987312 /nfs/dbraw/zinc/98/73/12/561987312.db2.gz RLNXXAOIKBYYIZ-KKVCJECGSA-N -1 3 692.813 2.998 1 0 KFAFHM NS(=O)(=O)c1ccccc1-c1ccc(N2CC[C@@H]([N-]S(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)nc1 ZINC000028979584 561988319 /nfs/dbraw/zinc/98/83/19/561988319.db2.gz CTYWKWPOEWEKJN-DPCFLFMUSA-N -1 3 539.060 2.807 1 0 KFAFHM NS(=O)(=O)c1ccccc1-c1ccc(N2CC[C@H]([N-]S(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)nc1 ZINC000028979589 561988228 /nfs/dbraw/zinc/98/82/28/561988228.db2.gz CTYWKWPOEWEKJN-JICACKBISA-N -1 3 539.060 2.807 1 0 KFAFHM CN(C)C(=O)c1cccc(NC2=NS(=O)(=O)N=C2N[C@@H](c2ccc3c(c2)OCCO3)C(C)(C)C)c1[O-] ZINC000029037890 561988833 /nfs/dbraw/zinc/98/88/33/561988833.db2.gz OPANBZMWDXVBKH-FQEVSTJZSA-N -1 3 515.592 2.710 1 0 KFAFHM CN(C)C(=O)c1cccc(NC2=NS(=O)(=O)N=C2N[C@@H](c2ccc3c(c2)OCO3)C(C)(C)C)c1[O-] ZINC000029037896 561988837 /nfs/dbraw/zinc/98/88/37/561988837.db2.gz XZECPGNWHKHNIN-IBGZPJMESA-N -1 3 501.565 2.667 1 0 KFAFHM CC(C)(NC(=O)c1cc(OS(C)(=O)=O)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nn[n-]n3)c2)n1)c1ccccc1 ZINC000029039566 561989964 /nfs/dbraw/zinc/98/99/64/561989964.db2.gz QZXYBEVSGDOCGA-WNJJXGMVSA-N -1 3 698.762 2.606 1 0 KFAFHM CC(C)(NC(=O)c1cc(OS(C)(=O)=O)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nnn[n-]3)c2)n1)c1ccccc1 ZINC000029039566 561989963 /nfs/dbraw/zinc/98/99/63/561989963.db2.gz QZXYBEVSGDOCGA-WNJJXGMVSA-N -1 3 698.762 2.606 1 0 KFAFHM C[C@@H](NC(=O)c1cc(=O)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nn[n-]n3)c2)o1)c1ccccc1 ZINC000029039570 561990023 /nfs/dbraw/zinc/99/00/23/561990023.db2.gz RMAQSUPUFBVKQM-ATVOGRQSSA-N -1 3 607.627 2.652 1 0 KFAFHM C[C@@H](NC(=O)c1cc(=O)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nnn[n-]3)c2)o1)c1ccccc1 ZINC000029039570 561990022 /nfs/dbraw/zinc/99/00/22/561990022.db2.gz RMAQSUPUFBVKQM-ATVOGRQSSA-N -1 3 607.627 2.652 1 0 KFAFHM CC(C)(NC(=O)c1cc(=O)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nn[n-]n3)c2)o1)c1ccccc1 ZINC000029039574 561990146 /nfs/dbraw/zinc/99/01/46/561990146.db2.gz BQLIZBOGHDKYGO-LSYYVWMOSA-N -1 3 621.654 2.826 1 0 KFAFHM CC(C)(NC(=O)c1cc(=O)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nnn[n-]3)c2)o1)c1ccccc1 ZINC000029039574 561990145 /nfs/dbraw/zinc/99/01/45/561990145.db2.gz BQLIZBOGHDKYGO-LSYYVWMOSA-N -1 3 621.654 2.826 1 0 KFAFHM O=C(N[C@@H](Cc1ccccc1)[C@H](O)C(=O)Nc1cccc(-c2nn[n-]n2)c1)c1cccc(C(=O)N2COC[C@@H]2c2ccccc2)n1 ZINC000029039576 561990029 /nfs/dbraw/zinc/99/00/29/561990029.db2.gz RTGUYCLJFBOMBE-NHKHRBQYSA-N -1 3 618.654 2.774 1 0 KFAFHM O=C(N[C@@H](Cc1ccccc1)[C@H](O)C(=O)Nc1cccc(-c2nnn[n-]2)c1)c1cccc(C(=O)N2COC[C@@H]2c2ccccc2)n1 ZINC000029039576 561990027 /nfs/dbraw/zinc/99/00/27/561990027.db2.gz RTGUYCLJFBOMBE-NHKHRBQYSA-N -1 3 618.654 2.774 1 0 KFAFHM C[C@@]1(O)[C@H](O)[C@@H](COC(=S)[N-]Cc2ccccc2)O[C@H]1n1cnc2c1nc(Cl)nc2NC1CCCC1 ZINC000029040299 561990536 /nfs/dbraw/zinc/99/05/36/561990536.db2.gz FFYIDMACYMMTAT-OVJGHYRJSA-N -1 3 533.054 2.935 1 0 KFAFHM C[C@@]1(O)[C@H](O)[C@@H](COC(=S)[N-]C2CCCC2)O[C@H]1n1cnc2c1nc(Cl)nc2NC1CCCC1 ZINC000029040303 561990521 /nfs/dbraw/zinc/99/05/21/561990521.db2.gz IKXCMIIECVYXPF-VMEXJKBYSA-N -1 3 511.048 2.677 1 0 KFAFHM CC(C)=Cc1nn(CCC(C)(C)C)c(=O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1[O-] ZINC000029042794 561991666 /nfs/dbraw/zinc/99/16/66/561991666.db2.gz ODPIHZDAKWIIIO-UHFFFAOYSA-N -1 3 523.637 2.741 1 0 KFAFHM CC(C)=Cc1nn(CCC(C)(C)C)c([O-])c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O ZINC000029042794 561991664 /nfs/dbraw/zinc/99/16/64/561991664.db2.gz ODPIHZDAKWIIIO-UHFFFAOYSA-N -1 3 523.637 2.741 1 0 KFAFHM CC(C)(C)CCn1nc(C2=CCCC2)c(=O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1[O-] ZINC000029042870 561991639 /nfs/dbraw/zinc/99/16/39/561991639.db2.gz RWNCIIKAMWVKLG-UHFFFAOYSA-N -1 3 535.648 2.885 1 0 KFAFHM CN1CCN(c2ccc(NC=C3c4cc([N-]S(=O)(=O)c5ccccc5)ccc4C(=O)NC3=O)cc2)CC1 ZINC000029048466 561993530 /nfs/dbraw/zinc/99/35/30/561993530.db2.gz GPUTVOBHOOELAM-BWAHOGKJSA-N -1 3 517.611 2.962 1 0 KFAFHM CC(C)CCn1cc(-c2ccco2)c([O-])c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O ZINC000029053939 561994769 /nfs/dbraw/zinc/99/47/69/561994769.db2.gz KYEAHRCJFJENGE-UHFFFAOYSA-N -1 3 520.589 2.793 1 0 KFAFHM CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)[O-])C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cc(Cl)cc(Cl)c1 ZINC000029128183 562000543 /nfs/dbraw/zinc/00/05/43/562000543.db2.gz SFMIGNKEHGMRPI-WZFFGLSISA-N -1 3 680.630 2.884 1 0 KFAFHM CC(C)(N)C(=O)N[C@H](CCCc1ccccc1)C(=O)N1CCN(c2ccccc2[N-]S(=O)(=O)C(F)(F)F)CC1 ZINC000029225131 562007965 /nfs/dbraw/zinc/00/79/65/562007965.db2.gz MJXREPFMLXCYTE-OAQYLSRUSA-N -1 3 569.650 2.842 1 0 KFAFHM O=C([O-])[C@@H](Cc1ccc(NC(=O)c2cccc(NC3=NCCCN3)c2)cc1)NS(=O)(=O)c1ccccc1 ZINC000029311349 562012049 /nfs/dbraw/zinc/01/20/49/562012049.db2.gz BDFMVIGZRRIXCL-HSZRJFAPSA-N -1 3 521.599 2.674 1 0 KFAFHM O=C([O-])[C@H](Cc1ccc(NC(=O)c2cccc(NC3=NCCCN3)c2)cc1)NS(=O)(=O)c1ccccc1 ZINC000029311355 562012104 /nfs/dbraw/zinc/01/21/04/562012104.db2.gz BDFMVIGZRRIXCL-QHCPKHFHSA-N -1 3 521.599 2.674 1 0 KFAFHM CC[C@H](C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000029406742 562020833 /nfs/dbraw/zinc/02/08/33/562020833.db2.gz LCEMPROBZTUMGT-OGQUQBCCSA-N -1 3 728.847 2.877 1 0 KFAFHM CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)[O-] ZINC000029410268 562021585 /nfs/dbraw/zinc/02/15/85/562021585.db2.gz OAXIYDWDKICQCU-PVHODMMVSA-N -1 3 572.662 2.757 1 0 KFAFHM CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)[O-] ZINC000029417117 562023121 /nfs/dbraw/zinc/02/31/21/562023121.db2.gz XRMBIGJNWMJAJO-PKTNWEFCSA-N -1 3 602.688 2.766 1 0 KFAFHM CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C[S@@](=O)c1ccc2ccccc2c1)[N-]S(C)(=O)=O)S(=O)(=O)c1ccc(N)cc1 ZINC000029472947 562025962 /nfs/dbraw/zinc/02/59/62/562025962.db2.gz IFTQDGRYVXWWMV-LRGATONKSA-N -1 3 714.932 2.883 1 0 KFAFHM CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C[S@](=O)c1ccc2ccccc2c1)[N-]S(C)(=O)=O)S(=O)(=O)c1ccc(N)cc1 ZINC000029472953 562025951 /nfs/dbraw/zinc/02/59/51/562025951.db2.gz IFTQDGRYVXWWMV-OUFRBCGBSA-N -1 3 714.932 2.883 1 0 KFAFHM CC(C)C[C@@H](CN[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C ZINC000029488026 562028714 /nfs/dbraw/zinc/02/87/14/562028714.db2.gz JQSNJCLXORIIKV-JSRHHAARSA-N -1 3 664.804 2.780 1 0 KFAFHM CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@H](CN[C@@H](Cc1ccccc1)C(N)=O)CC(=O)[O-] ZINC000029545611 562029719 /nfs/dbraw/zinc/02/97/19/562029719.db2.gz OBRNZPATRJZWEN-JSRHHAARSA-N -1 3 664.804 2.780 1 0 KFAFHM CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN([O-])C=O)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000033991827 562037988 /nfs/dbraw/zinc/03/79/88/562037988.db2.gz IBEANEPZNLVRRY-RCZVLFRGSA-N -1 3 530.666 2.635 1 0 KFAFHM CS(=O)(=O)c1ccc(CN2CCN(c3c[nH]nc3-c3cc(Br)c(O)cc3[O-])CC2)cc1 ZINC000034717861 562040018 /nfs/dbraw/zinc/04/00/18/562040018.db2.gz BUGJHCBGZXPGCA-UHFFFAOYSA-N -1 3 507.410 2.976 1 0 KFAFHM O=c1[n-]cnc2c1ncn2[C@@H](CO)O[C@@H](CO)COC(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000035033774 562044446 /nfs/dbraw/zinc/04/44/46/562044446.db2.gz IQHIPBFKLLUKGJ-LOSJGSFVSA-N -1 3 512.566 2.997 1 0 KFAFHM CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nn2c(C3CCCC3)nc(CC)c2c(=O)[n-]1 ZINC000036242860 562052270 /nfs/dbraw/zinc/05/22/70/562052270.db2.gz VIFBFEHCTFXWRR-UHFFFAOYSA-N -1 3 514.652 2.639 1 0 KFAFHM O=c1[n-]c([C@H]2CCCN(S(=O)(=O)c3ccccc3Cl)C2)nc2c1nnn2Cc1ccc2c(c1)OCCO2 ZINC000038139253 562062627 /nfs/dbraw/zinc/06/26/27/562062627.db2.gz XBBFKEDFSIHSAX-INIZCTEOSA-N -1 3 543.005 2.968 1 0 KFAFHM O=c1[n-]c([C@@H]2CCCN(S(=O)(=O)c3ccccc3Cl)C2)nc2c1nnn2Cc1ccc2c(c1)OCCO2 ZINC000038139254 562062609 /nfs/dbraw/zinc/06/26/09/562062609.db2.gz XBBFKEDFSIHSAX-MRXNPFEDSA-N -1 3 543.005 2.968 1 0 KFAFHM COC(=O)C1=C(C)N(Cc2ccccc2)[C@]23O[C@](C(=O)OC)(C(=O)N2[C@@H]1c1ccccc1)C1=C([O-])N(c2ccccc2)C(=O)[C@H]13 ZINC000038145443 562064230 /nfs/dbraw/zinc/06/42/30/562064230.db2.gz PIEHJPMGQNQUGU-MDSRXOHCSA-N -1 3 607.619 2.934 1 0 KFAFHM CC(=O)N1CCN(C(=O)c2cccc(CSc3nc(NC(=O)c4ccc(N(C)C)cc4)n[n-]3)c2)CC1 ZINC000040764131 562079574 /nfs/dbraw/zinc/07/95/74/562079574.db2.gz UFWDODPQTYHRKT-UHFFFAOYSA-N -1 3 507.620 2.720 1 0 KFAFHM CC(=O)N1CCN(C(=O)c2cccc(CSc3n[n-]c(NC(=O)c4ccc(N(C)C)cc4)n3)c2)CC1 ZINC000040764131 562079572 /nfs/dbraw/zinc/07/95/72/562079572.db2.gz UFWDODPQTYHRKT-UHFFFAOYSA-N -1 3 507.620 2.720 1 0 KFAFHM CC(=O)N1CCN(C(=O)c2cccc(CSc3nnc(NC(=O)c4ccc(N(C)C)cc4)[n-]3)c2)CC1 ZINC000040764131 562079570 /nfs/dbraw/zinc/07/95/70/562079570.db2.gz UFWDODPQTYHRKT-UHFFFAOYSA-N -1 3 507.620 2.720 1 0 KFAFHM CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@H]3CCC[C@@H]3N(Cc3ccccc3)C1=O)[N-]2 ZINC000040918956 562084430 /nfs/dbraw/zinc/08/44/30/562084430.db2.gz VMYSINMORXZBHR-WMZOPIPTSA-N -1 3 516.601 2.594 1 0 KFAFHM CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@@H]3CCC[C@H]3N(Cc3ccccc3)C1=O)[N-]2 ZINC000040918957 562084463 /nfs/dbraw/zinc/08/44/63/562084463.db2.gz VMYSINMORXZBHR-SJLPKXTDSA-N -1 3 516.601 2.594 1 0 KFAFHM CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc([N-]S(C)(=O)=O)c(Cl)c1 ZINC000040933573 562084583 /nfs/dbraw/zinc/08/45/83/562084583.db2.gz KQXQLJBYHQUENE-YSIASYRMSA-N -1 3 514.044 2.643 1 0 KFAFHM CN(C)C(=O)N1CCC[C@H]1C(=O)N1CCC([N-]S(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1 ZINC000042804065 562088599 /nfs/dbraw/zinc/08/85/99/562088599.db2.gz SCZIDLPYDKQSDR-QFIPXVFZSA-N -1 3 616.684 2.954 1 0 KFAFHM CCCc1nn(C)c2c1nc(-c1cc(S(=O)(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)ccc1OCC)[n-]c2=O ZINC000042835855 581095096 /nfs/dbraw/zinc/09/50/96/581095096.db2.gz KOBDMRGBQOCYKD-UHFFFAOYSA-N -1 3 594.694 2.910 1 0 KFAFHM Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCC(=O)c1nc2ccccc2[n-]1 ZINC000043024888 562645076 /nfs/dbraw/zinc/64/50/76/562645076.db2.gz VYRRFOXJWMIUHF-OZXSUGGESA-N -1 3 525.609 2.708 1 0 KFAFHM Cn1c(=O)cc(N2CCCN(CCCN3c4ccccc4Sc4ccc(C(=O)[O-])cc43)CC2)n(C)c1=O ZINC000043078214 562645752 /nfs/dbraw/zinc/64/57/52/562645752.db2.gz UDCCWKBPMHTQIP-UHFFFAOYSA-N -1 3 521.643 2.987 1 0 KFAFHM Cn1c(=O)cc(N2CCCN(CCCN3c4ccccc4Sc4c(C(=O)[O-])cccc43)CC2)n(C)c1=O ZINC000043078217 562645763 /nfs/dbraw/zinc/64/57/63/562645763.db2.gz JONUVZHQXKYZDL-UHFFFAOYSA-N -1 3 521.643 2.987 1 0 KFAFHM Cn1c(=O)cc(N2CCCN(CCCN3c4ccccc4Sc4ccc(CC(=O)[O-])cc43)CC2)n(C)c1=O ZINC000043121677 562646148 /nfs/dbraw/zinc/64/61/48/562646148.db2.gz YJGZARVVQHKNAU-UHFFFAOYSA-N -1 3 535.670 2.916 1 0 KFAFHM Cn1c(=O)cc(N2CCCN(CCCN3c4ccccc4Sc4cccc(C(=O)[O-])c43)CC2)n(C)c1=O ZINC000043123180 562646268 /nfs/dbraw/zinc/64/62/68/562646268.db2.gz GGTPJIUWVNXICI-UHFFFAOYSA-N -1 3 521.643 2.987 1 0 KFAFHM O=C(C=Cc1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(-c2nn[n-]n2)cc1 ZINC000043201615 562646928 /nfs/dbraw/zinc/64/69/28/562646928.db2.gz YGQQLNQKNAXOKN-SYZXBLONSA-N -1 3 540.975 2.875 1 0 in-vitro KFAFHM O=C(C=Cc1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(-c2nnn[n-]2)cc1 ZINC000043201615 562646927 /nfs/dbraw/zinc/64/69/27/562646927.db2.gz YGQQLNQKNAXOKN-SYZXBLONSA-N -1 3 540.975 2.875 1 0 in-vitro KFAFHM Cc1cc(=O)oc2cc(C(=O)[N-]C(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@H](N)Cc3ccc(O)cc3)ccc12 ZINC000044351815 562654863 /nfs/dbraw/zinc/65/48/63/562654863.db2.gz PTYSEATZORDPQU-AZGAKELHSA-N -1 3 552.587 2.842 1 0 KFAFHM CN(c1nn(CCC(C)(C)C)c(=O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3[N-]2)c1O)C(C)(C)C ZINC000044419293 562657462 /nfs/dbraw/zinc/65/74/62/562657462.db2.gz RFXXKUDRQKZWSW-UHFFFAOYSA-N -1 3 554.695 2.552 1 0 KFAFHM O=S(=O)([N-]C1CCN(CCCO)CC1)c1cc(S(=O)(=O)c2ccccc2)ccc1C(F)(F)F ZINC000045350664 562661714 /nfs/dbraw/zinc/66/17/14/562661714.db2.gz BYFVNIXKNHYYLL-UHFFFAOYSA-N -1 3 506.568 2.663 1 0 KFAFHM CCC[C@@H]([C@@H](CC1CCCCC1)C(=O)N[C@@H](CCCCNS(C)(=O)=O)C(=O)Nc1nccs1)N([O-])C=O ZINC000048307369 562663028 /nfs/dbraw/zinc/66/30/28/562663028.db2.gz BHFFRPGXBLMVNT-HKBOAZHASA-N -1 3 559.755 2.889 1 0 KFAFHM CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@@H]3CCC[C@@H]3N(Cc3ccccc3)C1=O)[N-]2 ZINC000049552108 562664812 /nfs/dbraw/zinc/66/48/12/562664812.db2.gz VMYSINMORXZBHR-AEFFLSMTSA-N -1 3 516.601 2.594 1 0 KFAFHM CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@H]3CCC[C@H]3N(Cc3ccccc3)C1=O)[N-]2 ZINC000049552109 562664778 /nfs/dbraw/zinc/66/47/78/562664778.db2.gz VMYSINMORXZBHR-FUHWJXTLSA-N -1 3 516.601 2.594 1 0 KFAFHM CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@@H]3CCC[C@@H]3N(c3ccccc3)C1=O)[N-]2 ZINC000049553053 562664788 /nfs/dbraw/zinc/66/47/88/562664788.db2.gz DDVXYVQWMCTNTO-WBVHZDCISA-N -1 3 502.574 2.598 1 0 KFAFHM CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@H]3CCC[C@@H]3N(c3ccccc3)C1=O)[N-]2 ZINC000049553054 562664783 /nfs/dbraw/zinc/66/47/83/562664783.db2.gz DDVXYVQWMCTNTO-RDJZCZTQSA-N -1 3 502.574 2.598 1 0 KFAFHM CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@@H]3CCC[C@H]3N(c3ccccc3)C1=O)[N-]2 ZINC000049553055 562664769 /nfs/dbraw/zinc/66/47/69/562664769.db2.gz DDVXYVQWMCTNTO-NVXWUHKLSA-N -1 3 502.574 2.598 1 0 KFAFHM CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@H]3CCC[C@H]3N(c3ccccc3)C1=O)[N-]2 ZINC000049553056 562664815 /nfs/dbraw/zinc/66/48/15/562664815.db2.gz DDVXYVQWMCTNTO-DOTOQJQBSA-N -1 3 502.574 2.598 1 0 KFAFHM CCN1CCN(c2cccc3c2C(=O)N([C@H](CCC[N-]S(=O)(=O)c2cn(C)c(C)n2)c2ccc(OC)c(OC)c2)C3=O)CC1 ZINC000049680341 562669199 /nfs/dbraw/zinc/66/91/99/562669199.db2.gz OIWZZNWVSQIFAZ-XMMPIXPASA-N -1 3 624.764 2.984 1 0 KFAFHM CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)[O-])NC(=O)c2cc(N3CCNCC3)cc(-c3ccccc3)n2)CC1 ZINC000049745660 562674039 /nfs/dbraw/zinc/67/40/39/562674039.db2.gz WZOHFILVIRDUOS-VWLOTQADSA-N -1 3 594.713 2.592 1 0 KFAFHM CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)[O-])NC(=O)c2cc(N3CC(N(C)C)C3)cc(-c3ccccc3)n2)CC1 ZINC000049746196 562674311 /nfs/dbraw/zinc/67/43/11/562674311.db2.gz ZXCVLPMEPXGCLK-SANMLTNESA-N -1 3 608.740 2.933 1 0 KFAFHM CC(C)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N[C@@H](C)C(=O)N[C@H](CNCc1ccc(O)cc1)CC(=O)[O-] ZINC000049746225 562674359 /nfs/dbraw/zinc/67/43/59/562674359.db2.gz NWIWQPJELYDZQJ-SZJUTTIESA-N -1 3 548.640 2.554 1 0 KFAFHM Cc1cc(C)c(S(=O)(=O)N[C@H](CNC(=O)c2cn(CCCNC(=O)c3ccc(F)nc3)c3cc(CNc4ncc[nH]4)ccc3c2=O)C(=O)[O-])c(C)c1 ZINC000049746665 562674557 /nfs/dbraw/zinc/67/45/57/562674557.db2.gz RMWGNQHVNZGMPM-HHHXNRCGSA-N -1 3 732.795 2.778 1 0 KFAFHM CC(C)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N[C@@H](C)C(=O)N[C@H](CNCc1ccc2c(c1)OCO2)CC(=O)[O-] ZINC000049746806 562674569 /nfs/dbraw/zinc/67/45/69/562674569.db2.gz IWFCJEWGFKFPGV-LLIYUYTPSA-N -1 3 576.650 2.577 1 0 KFAFHM Cc1cc(C[C@H](NS(=O)(=O)c2cccc(F)c2)C2=NC[C@@H](CCOc3ccccc3S(C)(=O)=O)N2)ccc1[C@@H]1CC(=O)[N-]S1(=O)=O ZINC000049756049 562674805 /nfs/dbraw/zinc/67/48/05/562674805.db2.gz KKLWOJSLYYMENS-ATILKMQGSA-N -1 3 692.813 2.998 1 0 KFAFHM Cc1cc(C[C@H](NS(=O)(=O)c2cccc(F)c2)C2=NC[C@@H](CCOc3ccccc3S(C)(=O)=O)N2)ccc1[C@H]1CC(=O)[N-]S1(=O)=O ZINC000049756051 562674833 /nfs/dbraw/zinc/67/48/33/562674833.db2.gz KKLWOJSLYYMENS-MDQGVCTMSA-N -1 3 692.813 2.998 1 0 KFAFHM Cc1cc(C[C@@H](NS(=O)(=O)c2cccc(F)c2)C2=NC[C@@H](CCOc3ccccc3S(C)(=O)=O)N2)ccc1[C@@H]1CC(=O)[N-]S1(=O)=O ZINC000049756053 562674827 /nfs/dbraw/zinc/67/48/27/562674827.db2.gz KKLWOJSLYYMENS-OKEQGEBHSA-N -1 3 692.813 2.998 1 0 KFAFHM Cc1cc(C[C@@H](NS(=O)(=O)c2cccc(F)c2)C2=NC[C@@H](CCOc3ccccc3S(C)(=O)=O)N2)ccc1[C@H]1CC(=O)[N-]S1(=O)=O ZINC000049756055 562674819 /nfs/dbraw/zinc/67/48/19/562674819.db2.gz KKLWOJSLYYMENS-WSOLHVCVSA-N -1 3 692.813 2.998 1 0 KFAFHM CC(C)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N[C@@H](C)C(=O)N[C@H](CNCc1ccccc1F)CC(=O)[O-] ZINC000049757534 562676077 /nfs/dbraw/zinc/67/60/77/562676077.db2.gz BKUADPGKPZDACY-SZJUTTIESA-N -1 3 550.631 2.987 1 0 KFAFHM CC(C)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N[C@@H](C)C(=O)N[C@H](CNCc1ccccc1)CC(=O)[O-] ZINC000049762438 562676585 /nfs/dbraw/zinc/67/65/85/562676585.db2.gz QAVBBYAGLRFROJ-OICBGKIFSA-N -1 3 532.641 2.848 1 0 KFAFHM CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)[O-])NC(=O)c2cc(N3CCN(CCN(C)C)CC3)cc(-c3ccccc3)n2)CC1 ZINC000049763035 562676802 /nfs/dbraw/zinc/67/68/02/562676802.db2.gz QVDUATIHFXFZOX-LJAQVGFWSA-N -1 3 665.836 2.866 1 0 KFAFHM COc1ccccc1CNC[C@H](CC(=O)[O-])NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)c1ccc2ccccc2c1)C(C)C ZINC000049767815 562677748 /nfs/dbraw/zinc/67/77/48/562677748.db2.gz CJTOCGFALOWPMY-ATZAZFCXSA-N -1 3 562.667 2.857 1 0 KFAFHM CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@@H]3C4CCC(CC4)[C@@H]3N(CC(F)(F)F)C1=O)[N-]2 ZINC000049774960 562678841 /nfs/dbraw/zinc/67/88/41/562678841.db2.gz YZZVHZKVGWWYBD-WZNFMNEHSA-N -1 3 548.565 2.592 1 0 KFAFHM CC[C@H](C)[C@H](N[C@@H]1c2cc3c(cc2[C@@H](c2cc(OC)c(O)c(OC)c2)[C@H]2C(=O)OC[C@@H]21)OCO3)C(=O)OCCCn1cc(F)c(=O)[n-]c1=O ZINC000049823286 562687167 /nfs/dbraw/zinc/68/71/67/562687167.db2.gz FTMJAFQWLHZJFF-VVPLTIPTSA-N -1 3 683.686 2.741 1 0 KFAFHM COc1cc([C@@H]2c3cc4c(cc3[C@@H](N[C@@H](CC(C)C)C(=O)OCCCn3cc(F)c(=O)[n-]c3=O)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000049841518 562688454 /nfs/dbraw/zinc/68/84/54/562688454.db2.gz RXPQADPLXSBRHR-YUDWXHTHSA-N -1 3 683.686 2.741 1 0 KFAFHM O=C(CN1CCCC1)N1CCC([N-]S(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1 ZINC000049881516 562690844 /nfs/dbraw/zinc/69/08/44/562690844.db2.gz HRJIEWRZLGFGAR-UHFFFAOYSA-N -1 3 559.632 2.903 1 0 KFAFHM O=C(Cn1ccnc1)N1CCC([N-]S(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1 ZINC000049881517 562690898 /nfs/dbraw/zinc/69/08/98/562690898.db2.gz UEBXCNMAUOGYOC-UHFFFAOYSA-N -1 3 556.588 2.704 1 0 KFAFHM CN1CCC[C@H]1C(=O)N1CCC([N-]S(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1 ZINC000049881932 562691271 /nfs/dbraw/zinc/69/12/71/562691271.db2.gz KFRQUJGHHZKEBM-NRFANRHFSA-N -1 3 559.632 2.902 1 0 KFAFHM Cc1ccccc1CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](COCc2ccccc2)[N-]S(C)(=O)=O)CSC1(C)C ZINC000049898300 562692406 /nfs/dbraw/zinc/69/24/06/562692406.db2.gz FVWJNNPPYIEWMC-XFBWMNOSSA-N -1 3 696.892 2.514 1 0 KFAFHM O=C([C@@H]1CCCN1C(=O)N1CCOCC1)N1CCC([N-]S(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1 ZINC000049898820 562692895 /nfs/dbraw/zinc/69/28/95/562692895.db2.gz RIBOGOWWMKNBLE-DEOSSOPVSA-N -1 3 658.721 2.724 1 0 KFAFHM CC[C@H]1CC(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3[N-]2)C(=O)N1Cc1ccc(F)cc1 ZINC000053119654 562696234 /nfs/dbraw/zinc/69/62/34/562696234.db2.gz GOKCBBJQDMIWKP-INIZCTEOSA-N -1 3 522.580 2.733 1 0 in-vitro KFAFHM CC[C@@H]1CC(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3[N-]2)C(=O)N1Cc1ccc(F)cc1 ZINC000053122825 562696259 /nfs/dbraw/zinc/69/62/59/562696259.db2.gz GOKCBBJQDMIWKP-MRXNPFEDSA-N -1 3 522.580 2.733 1 0 KFAFHM C[C@@]1(Cc2ccc(F)cc2)CN(C2CC2)C(=O)C(=C2[N-]S(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C1=O ZINC000053122839 562696257 /nfs/dbraw/zinc/69/62/57/562696257.db2.gz NPTPZGKFAOSIDM-XMMPIXPASA-N -1 3 548.618 2.776 1 0 KFAFHM CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)N(Cc3ccc(F)cc3)CC3(CCC3)C1=O)[N-]2 ZINC000053122840 562696224 /nfs/dbraw/zinc/69/62/24/562696224.db2.gz GQPRONKBQGYUPV-UHFFFAOYSA-N -1 3 534.591 2.735 1 0 KFAFHM CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3N(Cc3ccc(F)cc3)C1=O)[N-]2 ZINC000053224415 562696546 /nfs/dbraw/zinc/69/65/46/562696546.db2.gz DEKOYVOWOVJMPM-ZUVUYASXSA-N -1 3 560.629 2.979 1 0 KFAFHM CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3N(Cc3cccs3)C1=O)[N-]2 ZINC000053224456 562696535 /nfs/dbraw/zinc/69/65/35/562696535.db2.gz WTSVHDJJSNXQBI-ZLSUJJLUSA-N -1 3 548.668 2.902 1 0 KFAFHM CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@@H]3C4CCC(CC4)[C@@H]3N(Cc3ccco3)C1=O)[N-]2 ZINC000053224460 562696552 /nfs/dbraw/zinc/69/65/52/562696552.db2.gz PVFFZQNCVNKELP-NPWGZZIZSA-N -1 3 546.627 2.823 1 0 KFAFHM CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3N(Cc3ccccc3)C1=O)[N-]2 ZINC000053227582 562696590 /nfs/dbraw/zinc/69/65/90/562696590.db2.gz CGICVSPHGZIQRP-LZWBKRQXSA-N -1 3 542.639 2.840 1 0 KFAFHM CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@@H]3[C@@H]([C@@H]4CC[C@H]3C4)N(Cc3ccc(F)cc3)C1=O)[N-]2 ZINC000053227583 562696599 /nfs/dbraw/zinc/69/65/99/562696599.db2.gz DEKOYVOWOVJMPM-GDZMOAKWSA-N -1 3 560.629 2.979 1 0 KFAFHM CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@H]3[C@@H]4CC[C@@H](C4)[C@H]3N(Cc3ccc(F)cc3)C1=O)[N-]2 ZINC000053227589 562696605 /nfs/dbraw/zinc/69/66/05/562696605.db2.gz DEKOYVOWOVJMPM-SVBQBFEESA-N -1 3 560.629 2.979 1 0 KFAFHM CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3N(Cc3ccccc3F)C1=O)[N-]2 ZINC000053227594 562696613 /nfs/dbraw/zinc/69/66/13/562696613.db2.gz PHCMHFWVDCKJFZ-NUGMEJGNSA-N -1 3 560.629 2.979 1 0 KFAFHM CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3N(Cc3ccccc3)C1=O)[N-]2 ZINC000053227595 562696583 /nfs/dbraw/zinc/69/65/83/562696583.db2.gz CGICVSPHGZIQRP-HRSBRNJNSA-N -1 3 542.639 2.840 1 0 KFAFHM N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](NCC(=O)[O-])C(c2ccccc2)c2ccccc2)s1 ZINC000053228129 562696577 /nfs/dbraw/zinc/69/65/77/562696577.db2.gz BIHPYGVYKSQDLA-SQJMNOBHSA-N -1 3 533.654 2.514 1 0 KFAFHM COc1cc(CN2C(=O)C(=C3[N-]S(=O)(=O)c4cc(NS(C)(=O)=O)ccc4N3)C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]32)ccc1F ZINC000053239297 562696731 /nfs/dbraw/zinc/69/67/31/562696731.db2.gz MWXLRRALVCATBT-DENVIXNGSA-N -1 3 590.655 2.988 1 0 KFAFHM CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3N(Cc3ccccc3F)C1=O)[N-]2 ZINC000053239342 562696753 /nfs/dbraw/zinc/69/67/53/562696753.db2.gz PHCMHFWVDCKJFZ-VQXITPLLSA-N -1 3 560.629 2.979 1 0 KFAFHM CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3N(Cc3cccc(F)c3)C1=O)[N-]2 ZINC000053239361 562696762 /nfs/dbraw/zinc/69/67/62/562696762.db2.gz VWALFMROYLNDFV-ZUVUYASXSA-N -1 3 560.629 2.979 1 0 KFAFHM CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3N(Cc3cccs3)C1=O)[N-]2 ZINC000053246936 562696883 /nfs/dbraw/zinc/69/68/83/562696883.db2.gz WTSVHDJJSNXQBI-YNXJIDDESA-N -1 3 548.668 2.902 1 0 KFAFHM COc1cccc(CN2C(=O)C(=C3[N-]S(=O)(=O)c4cc(NS(C)(=O)=O)ccc4N3)C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]32)c1 ZINC000053271273 562697021 /nfs/dbraw/zinc/69/70/21/562697021.db2.gz WGNYQVZRHRCFBV-JMJIWTKESA-N -1 3 572.665 2.849 1 0 KFAFHM CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@@H]3CC=CC[C@@H]3N(Cc3ccc(F)cc3)C1=O)[N-]2 ZINC000053271349 562697042 /nfs/dbraw/zinc/69/70/42/562697042.db2.gz KFQUZDWAYHYDQM-MJGOQNOKSA-N -1 3 546.602 2.899 1 0 KFAFHM CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@H]3CC=CC[C@@H]3N(Cc3ccc(F)cc3)C1=O)[N-]2 ZINC000053271350 562696989 /nfs/dbraw/zinc/69/69/89/562696989.db2.gz KFQUZDWAYHYDQM-HKUYNNGSSA-N -1 3 546.602 2.899 1 0 KFAFHM CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@@H]3CC=CC[C@H]3N(Cc3ccc(F)cc3)C1=O)[N-]2 ZINC000053271351 562696996 /nfs/dbraw/zinc/69/69/96/562696996.db2.gz KFQUZDWAYHYDQM-IEBWSBKVSA-N -1 3 546.602 2.899 1 0 KFAFHM CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@H]3CC=CC[C@H]3N(Cc3ccc(F)cc3)C1=O)[N-]2 ZINC000053271352 562697017 /nfs/dbraw/zinc/69/70/17/562697017.db2.gz KFQUZDWAYHYDQM-PKOBYXMFSA-N -1 3 546.602 2.899 1 0 KFAFHM CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@@H]3CCC[C@@H]3N(Cc3ccc(F)cc3)C1=O)[N-]2 ZINC000053685061 562697722 /nfs/dbraw/zinc/69/77/22/562697722.db2.gz PAEBVIJMNXTTAT-AEFFLSMTSA-N -1 3 534.591 2.733 1 0 in-vitro KFAFHM CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@@H]3CCC[C@H]3N(Cc3cccc(F)c3)C1=O)[N-]2 ZINC000053685063 562697716 /nfs/dbraw/zinc/69/77/16/562697716.db2.gz SOPYUPQZPXJCLM-SJLPKXTDSA-N -1 3 534.591 2.733 1 0 KFAFHM CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@H]3CCC[C@H]3N(Cc3ccc(F)cc3)C1=O)[N-]2 ZINC000053685065 562697724 /nfs/dbraw/zinc/69/77/24/562697724.db2.gz PAEBVIJMNXTTAT-FUHWJXTLSA-N -1 3 534.591 2.733 1 0 KFAFHM CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@H]3CCC[C@@H]3N(Cc3ccc(F)cc3)C1=O)[N-]2 ZINC000053685082 562697697 /nfs/dbraw/zinc/69/76/97/562697697.db2.gz PAEBVIJMNXTTAT-WMZOPIPTSA-N -1 3 534.591 2.733 1 0 KFAFHM N[C@@H](Cc1c(F)cc([O-])cc1F)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1nc2ccccc2[nH]1 ZINC000058541213 562698908 /nfs/dbraw/zinc/69/89/08/562698908.db2.gz ZTUUPZLTZQOFHG-URXFXBBRSA-N -1 3 505.525 2.686 1 0 KFAFHM Cc1cc(Nc2cc(N3CCN(CC(=O)[O-])CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1 ZINC000058604117 562700923 /nfs/dbraw/zinc/70/09/23/562700923.db2.gz ZUUBTSMKRJJHNT-UHFFFAOYSA-N -1 3 508.608 2.958 1 0 KFAFHM CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2ccccc2[O-])C(=O)O1)S(=O)(=O)c1ccc2c(c1)OCO2 ZINC000058638736 562701162 /nfs/dbraw/zinc/70/11/62/562701162.db2.gz ACRHTKSQCOUKAC-LBGGBARHSA-N -1 3 625.700 2.881 1 0 in-vitro KFAFHM CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCc1nn[n-]n1)C(C)C)C(C)C)C(=O)C(=O)N[C@@H](C)c1ccccc1 ZINC000058648953 562701245 /nfs/dbraw/zinc/70/12/45/562701245.db2.gz WRKKDKVSSULHSU-BNLMIAIYSA-N -1 3 735.931 2.553 1 0 KFAFHM CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCc1nnn[n-]1)C(C)C)C(C)C)C(=O)C(=O)N[C@@H](C)c1ccccc1 ZINC000058648953 562701244 /nfs/dbraw/zinc/70/12/44/562701244.db2.gz WRKKDKVSSULHSU-BNLMIAIYSA-N -1 3 735.931 2.553 1 0 KFAFHM CC1(C)CN(Cc2ccc(F)cc2)C(=O)C(=C2[N-]S(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C1=O ZINC000059115275 562701727 /nfs/dbraw/zinc/70/17/27/562701727.db2.gz VHEMZSSBCBTSST-UHFFFAOYSA-N -1 3 522.580 2.591 1 0 KFAFHM COc1cc(=O)c2c([O-])cc(-c3ccccc3O[C@@H]3O[C@@H](CO)[C@@H](OC(=O)C=Cc4ccccc4)[C@H](O)[C@H]3O)oc-2c1OC ZINC000059761712 565116189 /nfs/dbraw/zinc/11/61/89/565116189.db2.gz CJSBAQYZHSTGQK-DMICRVJYSA-N -1 3 606.580 2.626 1 0 biogenic,in-vitro KFAFHM C[C@H](C(=O)NCc1ccc(C(F)(F)F)nc1N1CCOCC1)c1ccc([N-]S(C)(=O)=O)c(F)c1 ZINC000060326576 562702654 /nfs/dbraw/zinc/70/26/54/562702654.db2.gz RIQJPKNJKQYDOF-ZDUSSCGKSA-N -1 3 504.506 2.868 1 0 KFAFHM C[C@@H](C(=O)NCc1ccc(C(F)(F)F)nc1N1CCOCC1)c1ccc([N-]S(C)(=O)=O)c(F)c1 ZINC000060326577 562702660 /nfs/dbraw/zinc/70/26/60/562702660.db2.gz RIQJPKNJKQYDOF-CYBMUJFWSA-N -1 3 504.506 2.868 1 0 KFAFHM CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2ccccc2[O-])C(=O)O1)S(=O)(=O)c1ccc(N)cc1 ZINC000064448764 562705576 /nfs/dbraw/zinc/70/55/76/562705576.db2.gz BHZVXGQKLUTAIX-VCTRFXNDSA-N -1 3 596.706 2.735 1 0 KFAFHM COc1ccccc1N1CCN(C[C@H](O)CN2C(=O)[N-]C(=O)C2(c2ccccc2)c2ccccc2)CC1 ZINC000064548516 562707841 /nfs/dbraw/zinc/70/78/41/562707841.db2.gz HFWMUFQVQHUKDD-DEOSSOPVSA-N -1 3 500.599 2.674 1 0 KFAFHM COc1ccccc1N1CCN(C[C@@H](O)CN2C(=O)[N-]C(=O)C2(c2ccccc2)c2ccccc2)CC1 ZINC000064548517 562707851 /nfs/dbraw/zinc/70/78/51/562707851.db2.gz HFWMUFQVQHUKDD-XMMPIXPASA-N -1 3 500.599 2.674 1 0 KFAFHM C[C@H](Cc1cccc(CC(=O)NCc2ccccc2)c1)[NH2+]C[C@H](O)c1ccc([O-])c([N-]S(C)(=O)=O)c1 ZINC000064564481 562708589 /nfs/dbraw/zinc/70/85/89/562708589.db2.gz GCOAKEYCENDCTF-BCHFMIIMSA-N -1 3 511.644 2.877 1 0 KFAFHM COc1ccccc1CNC(=O)Cc1cccc(C[C@@H](C)[NH2+]C[C@H](O)c2ccc([O-])c([N-]S(C)(=O)=O)c2)c1 ZINC000064564590 562708601 /nfs/dbraw/zinc/70/86/01/562708601.db2.gz ABUCIAUEIGSSGO-BCHFMIIMSA-N -1 3 541.670 2.885 1 0 KFAFHM C[C@H](Cc1cccc(CC(=O)NCCc2ccccc2)c1)[NH2+]C[C@H](O)c1ccc([O-])c([N-]S(C)(=O)=O)c1 ZINC000064564671 562708622 /nfs/dbraw/zinc/70/86/22/562708622.db2.gz KUDLPNNYWPDQJU-HRFSGMKKSA-N -1 3 525.671 2.919 1 0 KFAFHM Cc1noc(C)c1CCC1CCN(S(=O)(=O)C[C@](C)(C[C@H](C)c2ncc(F)cn2)N([O-])C=O)CC1 ZINC000064744200 562709098 /nfs/dbraw/zinc/70/90/98/562709098.db2.gz UAGAABCJKYADIR-HJPURHCSSA-N -1 3 511.620 2.995 1 0 in-vitro KFAFHM CC(C)(Oc1ccc(CNC(=O)[C@H]2SCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1)C(=O)[O-] ZINC000066066384 562709366 /nfs/dbraw/zinc/70/93/66/562709366.db2.gz ZIXCRNJNDWBOCW-WAIKUNEKSA-N -1 3 539.576 2.824 1 0 KFAFHM CC(C)(Oc1ccc(CNC(=O)[C@@H]2SCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1)C(=O)[O-] ZINC000066066385 562709370 /nfs/dbraw/zinc/70/93/70/562709370.db2.gz ZIXCRNJNDWBOCW-MWTRTKDXSA-N -1 3 539.576 2.824 1 0 KFAFHM CNC(=O)c1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4)CC3)[C@H](C(=O)[O-])C2)c(Cl)c1 ZINC000066073768 562709544 /nfs/dbraw/zinc/70/95/44/562709544.db2.gz CIRUTWSJCAALLH-NRFANRHFSA-N -1 3 506.434 2.988 1 0 KFAFHM CC(C)(Nc1ccc(CNC(=O)[C@H]2SCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1)C(=O)[O-] ZINC000066074024 562709677 /nfs/dbraw/zinc/70/96/77/562709677.db2.gz QYYRKMWJQQAQSV-WAIKUNEKSA-N -1 3 538.592 2.857 1 0 KFAFHM CC(C)(Nc1ccc(CNC(=O)[C@@H]2SCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1)C(=O)[O-] ZINC000066074025 562709667 /nfs/dbraw/zinc/70/96/67/562709667.db2.gz QYYRKMWJQQAQSV-MWTRTKDXSA-N -1 3 538.592 2.857 1 0 KFAFHM COc1cc([O-])c2c(c1Br)C(=O)OCCNCC(=S)N[C@H](c1nc(C)no1)CSC2 ZINC000071295170 562717144 /nfs/dbraw/zinc/71/71/44/562717144.db2.gz HEILXGPLELWXFG-NSHDSACASA-N -1 3 517.427 2.506 1 0 KFAFHM Cc1ccccc1CCC1CCN(S(=O)(=O)CC2(N([O-])C=O)CCN(C(=O)C3CCC3)CC2)CC1 ZINC000071295504 562717273 /nfs/dbraw/zinc/71/72/73/562717273.db2.gz YGTSAUDEZYDSGM-UHFFFAOYSA-N -1 3 505.681 2.978 1 0 KFAFHM Cn1c(=O)cc(N2CCCN(CC/C=C3/c4ccccc4COc4ccc(C(=O)[O-])cc43)CC2)n(C)c1=O ZINC000071296588 562717550 /nfs/dbraw/zinc/71/75/50/562717550.db2.gz BPDWWCSMAZGENY-AQHIEDMUSA-N -1 3 516.598 2.709 1 0 KFAFHM C[C@H](C(=O)[O-])c1ccc2c(c1)N(CCCN1CCCN(c3cc(=O)n(C)c(=O)n3C)CC1)c1ccccc1CO2 ZINC000071297042 562717723 /nfs/dbraw/zinc/71/77/23/562717723.db2.gz DMMAFYCLHWGPBF-NRFANRHFSA-N -1 3 547.656 2.905 1 0 KFAFHM C[C@@H](C(=O)[O-])c1ccc2c(c1)N(CCCN1CCCN(c3cc(=O)n(C)c(=O)n3C)CC1)c1ccccc1CO2 ZINC000071297043 562717736 /nfs/dbraw/zinc/71/77/36/562717736.db2.gz DMMAFYCLHWGPBF-OAQYLSRUSA-N -1 3 547.656 2.905 1 0 KFAFHM Cn1c(=O)cc(N2CCCN(CCCN3c4ccccc4CCc4ccc(CC(=O)[O-])cc43)CC2)n(C)c1=O ZINC000071316513 562717931 /nfs/dbraw/zinc/71/79/31/562717931.db2.gz BDOFZYNAHBHVET-UHFFFAOYSA-N -1 3 531.657 2.550 1 0 KFAFHM Cn1c(=O)cc(N2CCCN(CC/C=C3/c4ccccc4COc4ccc(CC(=O)[O-])cc43)CC2)n(C)c1=O ZINC000071316784 562718047 /nfs/dbraw/zinc/71/80/47/562718047.db2.gz ODFDIJBCTCNYMX-OPVMPGTRSA-N -1 3 530.625 2.638 1 0 KFAFHM Cn1c(=O)cc(N2CCCN(CCCN3c4ccccc4CCc4ccc(C(=O)[O-])cc43)CC2)n(C)c1=O ZINC000071317939 562718354 /nfs/dbraw/zinc/71/83/54/562718354.db2.gz QQXGHFOKGJXCOQ-UHFFFAOYSA-N -1 3 517.630 2.621 1 0 KFAFHM CCCc1nc(C(C)(C)O)c(C(=O)OCc2c[nH]c(=O)[nH]c2=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000072113194 562722291 /nfs/dbraw/zinc/72/22/91/562722291.db2.gz VMYPFPKQZMIULJ-UHFFFAOYSA-N -1 3 570.610 2.692 1 0 KFAFHM CC[C@H](C)[C@H](NC(=O)c1ccc(NC(=O)[C@@H](N)Cc2ccc(OC)cc2)c(OCc2c[nH]cn2)c1)C(=O)[O-] ZINC000072116866 562723278 /nfs/dbraw/zinc/72/32/78/562723278.db2.gz USRJEESXVJIVGS-SWDVRCMSSA-N -1 3 523.590 2.735 1 0 KFAFHM CCCCCc1ccc(-c2cc3cn([C@H]4C[C@H](O)[C@@H](COC(=O)[C@@H](NC(=O)[C@@H]5CCCN5C(=O)[C@@H](N)CC(=O)[O-])C(C)C)O4)c(=O)nc3o2)cc1 ZINC000072127011 562725542 /nfs/dbraw/zinc/72/55/42/562725542.db2.gz QINBMCWQZZZVLA-BCDKLJSHSA-N -1 3 709.797 2.515 1 0 KFAFHM O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1Cc2c3ccccc3[nH]c2CN1 ZINC000072128653 562726229 /nfs/dbraw/zinc/72/62/29/562726229.db2.gz OFGYOKYBMNRXMX-YRCZKMHPSA-N -1 3 686.773 2.654 1 0 KFAFHM N[C@@H](Cc1ccccc1)C(=O)NCCN(CC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-])C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 ZINC000072147598 562729758 /nfs/dbraw/zinc/72/97/58/562729758.db2.gz CLCRNRBFJJXODC-AFEGWXKPSA-N -1 3 693.801 2.851 1 0 KFAFHM Cc1nc(Nc2cc(-c3cccc([N-]S(=O)(=O)c4ccccc4)c3)[nH]n2)cc(N2CCN(CCO)CC2)n1 ZINC000072176144 562731502 /nfs/dbraw/zinc/73/15/02/562731502.db2.gz XOXLQQMYDRDXNU-UHFFFAOYSA-N -1 3 534.646 2.834 1 0 KFAFHM C[C@H](N[P@@](=O)(OC[C@H]1O[C@@H](n2cc(I)c(=O)[n-]c2=O)C(F)(F)[C@@H]1O)Oc1ccccc1)C(=O)OCc1ccccc1 ZINC000072177118 562731724 /nfs/dbraw/zinc/73/17/24/562731724.db2.gz YDEQWFXTTCWNIT-RLRVUINOSA-N -1 3 707.361 2.960 1 0 KFAFHM C[C@H](N[P@](=O)(OC[C@H]1O[C@@H](n2cc(I)c(=O)[n-]c2=O)C(F)(F)[C@@H]1O)Oc1ccccc1)C(=O)OCc1ccccc1 ZINC000072177119 562731732 /nfs/dbraw/zinc/73/17/32/562731732.db2.gz YDEQWFXTTCWNIT-PBCVQOGKSA-N -1 3 707.361 2.960 1 0 KFAFHM COC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2cc(I)c(=O)[n-]c2=O)C(F)(F)[C@@H]1O)Oc1cccc2ccccc21 ZINC000072178570 562732127 /nfs/dbraw/zinc/73/21/27/562732127.db2.gz UDQFVNSVUSDUEH-BWAVZRILSA-N -1 3 681.323 2.543 1 0 KFAFHM CO[N-]C(=O)Cn1cc(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)C2CC2)c2c1cccc2F ZINC000073139918 562733566 /nfs/dbraw/zinc/73/35/66/562733566.db2.gz SPERKZDVLBCHIJ-WINIVTDRSA-N -1 3 530.547 2.725 1 0 KFAFHM NS(=O)(=O)c1ccc(NC(=O)c2cn(Cc3c(F)cccc3Cl)c3ccc(=O)[n-]c3c2=O)cc1 ZINC000073140627 562733686 /nfs/dbraw/zinc/73/36/86/562733686.db2.gz ZYPQRPZKSCKVIW-UHFFFAOYSA-N -1 3 502.911 2.843 1 0 KFAFHM CCCCOc1ncc(S(=O)(=O)N2CCN(CC)CC2)cc1-c1nc2c(CC)n(C3CCN(C)CC3)nc2c(=O)[n-]1 ZINC000073198898 562735896 /nfs/dbraw/zinc/73/58/96/562735896.db2.gz PAACLERUPHTROS-UHFFFAOYSA-N -1 3 586.763 2.928 1 0 KFAFHM CC(C)[C@H](NC(=O)[C@@H](N)CCC(=O)[O-])C(=O)N[C@@H](CC1CCCCC1)C(=O)NC(C)(C)Cc1ccccc1 ZINC000073224078 562736558 /nfs/dbraw/zinc/73/65/58/562736558.db2.gz HXZWHEZSLXOKRK-LSQMVHIFSA-N -1 3 530.710 2.912 1 0 KFAFHM CC(C)[C@H](NC(=O)[C@@H](N)CNC(=O)c1cc(O)ccc1[O-])C(=O)N[C@@H](CC1CCCCC1)C(=O)NC(C)(C)Cc1ccccc1 ZINC000073224301 562736598 /nfs/dbraw/zinc/73/65/98/562736598.db2.gz CNSCCWGIRHOLIP-YCVJPRETSA-N -1 3 623.795 2.888 1 0 KFAFHM COc1ccc(CC(C)(C)NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c2cc(O)ccc2[O-])C(C)C)cc1 ZINC000082158151 562741040 /nfs/dbraw/zinc/74/10/40/562741040.db2.gz HFQULVZZVAWELV-XEVVZDEMSA-N -1 3 653.821 2.897 1 0 KFAFHM COc1cccc(CC(C)(C)NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c2cc(O)ccc2[O-])C(C)C)c1 ZINC000082165296 562741416 /nfs/dbraw/zinc/74/14/16/562741416.db2.gz LANASCFUBHTYFR-XEVVZDEMSA-N -1 3 653.821 2.897 1 0 KFAFHM CCCc1nn(-c2cccnc2)c2c1nc(-c1cc(S(=O)(=O)N3CCN(C)CC3)ccc1OCC)[n-]c2=O ZINC000084632957 562745671 /nfs/dbraw/zinc/74/56/71/562745671.db2.gz MXBRZLYYWAHJGJ-UHFFFAOYSA-N -1 3 537.646 2.870 1 0 KFAFHM Cc1cn2c(-c3cnn(CC(=O)N4CCOCC4)c3)cnc2c([N-]c2cc(CN3CCCCC3)ns2)n1 ZINC000084635985 562746261 /nfs/dbraw/zinc/74/62/61/562746261.db2.gz OTARCJGWWAIHGA-UHFFFAOYSA-N -1 3 521.651 2.946 1 0 KFAFHM Nc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nn[n-]n3)c2)cc(C(=O)N2COC[C@@H]2c2ccccc2)c1 ZINC000084668642 562747687 /nfs/dbraw/zinc/74/76/87/562747687.db2.gz SLHMJCGFWVUNIB-JBOQNHBVSA-N -1 3 632.681 2.961 1 0 KFAFHM Nc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nnn[n-]3)c2)cc(C(=O)N2COC[C@@H]2c2ccccc2)c1 ZINC000084668642 562747686 /nfs/dbraw/zinc/74/76/86/562747686.db2.gz SLHMJCGFWVUNIB-JBOQNHBVSA-N -1 3 632.681 2.961 1 0 KFAFHM Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3cncnc3)cc1)C(=O)N2c1cc(=O)[n-]cn1 ZINC000084669355 562747926 /nfs/dbraw/zinc/74/79/26/562747926.db2.gz CUTBTCSJXYVNJF-UHFFFAOYSA-N -1 3 522.569 2.938 1 0 KFAFHM CC1(C)NC(=O)N(C[C@@H](CS(=O)(=O)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)N([O-])C=O)C1=O ZINC000084670103 562748190 /nfs/dbraw/zinc/74/81/90/562748190.db2.gz KILYFHYTMDFZTB-INIZCTEOSA-N -1 3 529.493 2.573 1 0 KFAFHM CC1(C)NC(=O)N(C[C@H](CS(=O)(=O)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)N([O-])C=O)C1=O ZINC000084670104 562748198 /nfs/dbraw/zinc/74/81/98/562748198.db2.gz KILYFHYTMDFZTB-MRXNPFEDSA-N -1 3 529.493 2.573 1 0 KFAFHM COCc1nc(-c2ccc(N3C(=O)N(c4cc(=O)[n-]cn4)C4(CCN(Cc5ncccc5C)CC4)C3=O)cc2)no1 ZINC000084722754 562751035 /nfs/dbraw/zinc/75/10/35/562751035.db2.gz SPCSFCKHCIOCTM-UHFFFAOYSA-N -1 3 556.583 2.678 1 0 KFAFHM Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-n3cccn3)cc1)C(=O)N2c1cc(=O)[n-]cn1 ZINC000084722759 562751025 /nfs/dbraw/zinc/75/10/25/562751025.db2.gz LUCCLRBBVBPHOH-UHFFFAOYSA-N -1 3 510.558 2.667 1 0 KFAFHM CC(C)[C@H](NC(=O)C[C@@H](NCc1ccccc1)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1)C(=O)N[C@@H](C)C(=O)[O-] ZINC000084726058 562751295 /nfs/dbraw/zinc/75/12/95/562751295.db2.gz DGEFXLGHKUINMX-XNHSTVAPSA-N -1 3 597.709 2.727 1 0 KFAFHM CC(C)[C@H](NC(=O)C[C@@H](NCc1ccccc1)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1)C(=O)N[C@@H](C)C(=O)[O-] ZINC000084726062 562751280 /nfs/dbraw/zinc/75/12/80/562751280.db2.gz DGEFXLGHKUINMX-XRHDBYFJSA-N -1 3 597.709 2.727 1 0 KFAFHM CC(C)[C@H](NC(=O)C[C@H](NCc1ccccc1)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1)C(=O)N[C@@H](C)C(=O)[O-] ZINC000084726067 562751270 /nfs/dbraw/zinc/75/12/70/562751270.db2.gz DGEFXLGHKUINMX-ULNSWCKISA-N -1 3 597.709 2.727 1 0 KFAFHM CC(C)[C@H](NC(=O)C[C@H](NCc1ccccc1)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1)C(=O)N[C@@H](C)C(=O)[O-] ZINC000084726069 562751275 /nfs/dbraw/zinc/75/12/75/562751275.db2.gz DGEFXLGHKUINMX-RPCRGLHRSA-N -1 3 597.709 2.727 1 0 KFAFHM CC(C)[C@H](NC(=O)[C@H](C)NC(=O)C[C@@H](NCc1ccccc1)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1)C(=O)[O-] ZINC000084729919 562751595 /nfs/dbraw/zinc/75/15/95/562751595.db2.gz NUKFXVDIWDWORF-XNHSTVAPSA-N -1 3 597.709 2.727 1 0 KFAFHM CC(C)[C@H](NC(=O)[C@H](C)NC(=O)C[C@@H](NCc1ccccc1)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1)C(=O)[O-] ZINC000084729923 562751589 /nfs/dbraw/zinc/75/15/89/562751589.db2.gz NUKFXVDIWDWORF-XRHDBYFJSA-N -1 3 597.709 2.727 1 0 KFAFHM CC(C)[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](NCc1ccccc1)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1)C(=O)[O-] ZINC000084729927 562751547 /nfs/dbraw/zinc/75/15/47/562751547.db2.gz NUKFXVDIWDWORF-ULNSWCKISA-N -1 3 597.709 2.727 1 0 KFAFHM CC(C)[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](NCc1ccccc1)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1)C(=O)[O-] ZINC000084729932 562751532 /nfs/dbraw/zinc/75/15/32/562751532.db2.gz NUKFXVDIWDWORF-RPCRGLHRSA-N -1 3 597.709 2.727 1 0 KFAFHM COc1c2c(ccc1OCNCCC(C)C)[C@@H]1COc3c4c(cc(-c5cccc(O)c5)c3[C@@H]1O2)O[C@]1(CN4)O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O ZINC000085488518 565124353 /nfs/dbraw/zinc/12/43/53/565124353.db2.gz IQPKVLUVSSZGDD-NPTQQUQXSA-N -1 3 680.707 2.716 1 0 biogenic,in-vitro KFAFHM COc1c2c(c(CCO)cc1OCNCCC(C)C)[C@@H]1COc3cc(O[C@@H]4O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)cc(-c4ccccc4)c3[C@@H]1O2 ZINC000085488581 565124330 /nfs/dbraw/zinc/12/43/30/565124330.db2.gz VJENDBJBVVHZRO-NNILIPDFSA-N -1 3 681.735 2.750 1 0 biogenic,in-vitro KFAFHM COc1c2c(ccc1OCNCCC(C)C)[C@@H]1COc3cc(O[C@@H]4O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)cc(-c4cccc(O)c4)c3[C@@H]1O2 ZINC000085488592 565124379 /nfs/dbraw/zinc/12/43/79/565124379.db2.gz YSQPERQDJZWAMW-BNJAHOAWSA-N -1 3 653.681 2.921 1 0 biogenic,in-vitro KFAFHM C[C@@H](C/C=C/c1ccccc1)CC[NH2+]C[C@@]1(O)[C@@H](O)[C@H](O)[C@@H](C(=O)[O-])O[C@H]1Oc1ccc2c(c1)oc(C(N)=O)c(-c1ccc([O-])cc1)c2=O ZINC000085491280 291767360 /nfs/dbraw/zinc/76/73/60/291767360.db2.gz LUKILHJLWWCQAT-UAHHIDADSA-N -1 3 674.703 2.625 1 0 biogenic,in-vitro KFAFHM C[C@@H](C/C=C/c1ccccc1)CCN[C@H](O)[C@@]1(O)[C@@H](O)[C@H](O)[C@@H](C(=O)[O-])O[C@H]1Oc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1 ZINC000085491318 565126980 /nfs/dbraw/zinc/12/69/80/565126980.db2.gz FNPLBJMLOYFSSR-NFIMVTBKSA-N -1 3 647.677 2.845 1 0 biogenic,in-vitro KFAFHM COc1cc2cc(C)c(C(=O)CCC(=O)c3cc[nH]c3CCc3ccccc3)c([O-])c2c(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1 ZINC000085592489 291764775 /nfs/dbraw/zinc/76/47/75/291764775.db2.gz YVEYLGUMQBPTIL-ZZHBGPORSA-N -1 3 618.659 2.786 1 0 biogenic,in-vitro KFAFHM COc1cc2cc(C3CCCC3)c(C(=O)C3CCCC3)c([O-])c2c(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1 ZINC000085592498 291764777 /nfs/dbraw/zinc/76/47/77/291764777.db2.gz AHLFPPXHUIRTRV-DCLXZINWSA-N -1 3 516.587 2.763 1 0 biogenic,in-vitro KFAFHM C/C=C(/CO)C(=O)O[C@@H]1Cc2c(=O)c3c([O-])cc(CO)oc-3c(-c3cccc(O)c3)c2O[C@@]1(C)[C@H](CO)Cc1ccc(N)nc1 ZINC000085595178 565152078 /nfs/dbraw/zinc/15/20/78/565152078.db2.gz UPCPIAQPOAWXLB-ZEXUIZKDSA-N -1 3 618.639 2.736 1 0 biogenic,in-vitro KFAFHM C/C=C(/CO)C(=O)O[C@@H]1Cc2c([O-])c3c(=O)cc(CO)oc3c(-c3cccc(O)c3)c2O[C@@]1(C)[C@H](CO)Cc1ccc(N)nc1 ZINC000085595178 565152071 /nfs/dbraw/zinc/15/20/71/565152071.db2.gz UPCPIAQPOAWXLB-ZEXUIZKDSA-N -1 3 618.639 2.736 1 0 biogenic,in-vitro KFAFHM C/C=C(/CO)C(=O)O[C@@H]1Cc2c(=O)c3c([O-])cc(CO)oc-3c(Cc3ccnc(N)c3)c2O[C@@]1(C)CCc1ccc(N)nc1 ZINC000085595224 565152623 /nfs/dbraw/zinc/15/26/23/565152623.db2.gz ZSSAQSQAXCIWGP-ZXJOZYNTSA-N -1 3 602.644 2.713 1 0 biogenic,in-vitro KFAFHM C/C=C(/CO)C(=O)O[C@@H]1Cc2c([O-])c3c(=O)cc(CO)oc3c(Cc3ccnc(N)c3)c2O[C@@]1(C)CCc1ccc(N)nc1 ZINC000085595224 565152619 /nfs/dbraw/zinc/15/26/19/565152619.db2.gz ZSSAQSQAXCIWGP-ZXJOZYNTSA-N -1 3 602.644 2.713 1 0 biogenic,in-vitro KFAFHM CC(C)[C@H](NC(=O)[C@@H](N)CNC(=O)c1cc(O)ccc1[O-])C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)NC(C)(C)c1ccccc1 ZINC000095538126 562754489 /nfs/dbraw/zinc/75/44/89/562754489.db2.gz ZYLVQPASFHVYLW-YOUWDLPQSA-N -1 3 786.971 2.891 1 0 KFAFHM CC(C)[C@H](NC(=O)[C@@H](N)CNC(=O)c1cc(O)ccc1[O-])C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)N[C@H](C)c1ccccc1 ZINC000095538215 562754562 /nfs/dbraw/zinc/75/45/62/562754562.db2.gz YSAMPRCIKYXLQH-WTKUDJHFSA-N -1 3 772.944 2.717 1 0 KFAFHM CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1cc(O)ccc1[O-])C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)NC1(c2ccccc2)CCCC1 ZINC000095538242 562754577 /nfs/dbraw/zinc/75/45/77/562754577.db2.gz MCJKCKCFVQLMJM-BLCGHGNJSA-N -1 3 772.944 2.501 1 0 KFAFHM CC(C)[C@H](NC(=O)[C@@H](N)CNC(=O)c1cc(O)ccc1[O-])C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)N[C@@H](C)c1ccccc1 ZINC000095538245 562754581 /nfs/dbraw/zinc/75/45/81/562754581.db2.gz YSAMPRCIKYXLQH-NLRUBANBSA-N -1 3 772.944 2.717 1 0 KFAFHM CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)C(C)C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000095538345 562754685 /nfs/dbraw/zinc/75/46/85/562754685.db2.gz HBTKHGJMLKXJGS-XZUOCMGYSA-N -1 3 796.966 2.690 1 0 KFAFHM CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1cc(O)ccc1[O-])C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)NC1(c2ccccc2)CCCCC1 ZINC000095538351 562754681 /nfs/dbraw/zinc/75/46/81/562754681.db2.gz MEADKDZQPOPREB-YOUWDLPQSA-N -1 3 786.971 2.891 1 0 KFAFHM CN[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)Nc1ccccc1C)C(=O)N(C)[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000095540672 562755921 /nfs/dbraw/zinc/75/59/21/562755921.db2.gz HEURYSWBWQAXDP-CUPIEXAXSA-N -1 3 754.889 2.598 1 0 KFAFHM CN(C)Cc1ccc(C(=O)N[C@H]2CCC(=O)N3CCC[C@@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)COc4cc(C(F)(F)F)nn4-c4ccc(Cl)cc4)N3C2=O)cc1 ZINC000095546419 562758470 /nfs/dbraw/zinc/75/84/70/562758470.db2.gz QJWXMTNXRWVAMC-GSDHBNRESA-N -1 3 776.169 2.841 1 0 KFAFHM CNS(=O)(=O)[N-]c1nc(-c2ncccn2)nc(OCCOc2ncc(Br)cn2)c1Oc1ccccc1OC ZINC000095552206 562760586 /nfs/dbraw/zinc/76/05/86/562760586.db2.gz MOXPGMJEOXCNPF-UHFFFAOYSA-N -1 3 605.431 2.621 1 0 KFAFHM COc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)CC(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(OC)cc2)O3)cc1 ZINC000095571285 562768953 /nfs/dbraw/zinc/76/89/53/562768953.db2.gz RFGPXVMTNFVDAR-NPKFRGRUSA-N -1 3 661.799 2.974 1 0 KFAFHM CCCOC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)C[C@@H]1O)Oc1cccc2ccccc21 ZINC000095571681 562769206 /nfs/dbraw/zinc/76/92/06/562769206.db2.gz HBVVKJGXOCACRY-RZALLHCWSA-N -1 3 565.491 2.612 1 0 KFAFHM CCCOC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)C[C@@H]1O)Oc1cccc2ccccc21 ZINC000095571682 562769236 /nfs/dbraw/zinc/76/92/36/562769236.db2.gz HBVVKJGXOCACRY-KIKZSHEBSA-N -1 3 565.491 2.612 1 0 KFAFHM CC(C)(N[P@@](=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)C[C@@H]1O)Oc1ccccc1)C(=O)OCc1ccccc1 ZINC000095572853 562769500 /nfs/dbraw/zinc/76/95/00/562769500.db2.gz QLYWBOHZDJWRSJ-PBZKNGKRSA-N -1 3 577.502 2.639 1 0 KFAFHM CC(C)(N[P@](=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)C[C@@H]1O)Oc1ccccc1)C(=O)OCc1ccccc1 ZINC000095572854 562769518 /nfs/dbraw/zinc/76/95/18/562769518.db2.gz QLYWBOHZDJWRSJ-KQZCZMNISA-N -1 3 577.502 2.639 1 0 KFAFHM O=C(OCc1ccccc1)[C@@H]1CCCN1[P@@](=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)C[C@@H]1O)Oc1ccccc1 ZINC000095572916 562769559 /nfs/dbraw/zinc/76/95/59/562769559.db2.gz PIYSRZGSFNSUQD-DLUUYBCLSA-N -1 3 589.513 2.736 1 0 KFAFHM O=C(OCc1ccccc1)[C@@H]1CCCN1[P@](=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)C[C@@H]1O)Oc1ccccc1 ZINC000095572917 562769561 /nfs/dbraw/zinc/76/95/61/562769561.db2.gz PIYSRZGSFNSUQD-FKHYXFCISA-N -1 3 589.513 2.736 1 0 KFAFHM C[C@H](C(=O)NCc1ccc(C(F)(F)F)nc1N1CCC(O)CC1)c1ccc([N-]S(C)(=O)=O)c(F)c1 ZINC000095573414 562769660 /nfs/dbraw/zinc/76/96/60/562769660.db2.gz HGQKZYIGPOAQFA-ZDUSSCGKSA-N -1 3 518.533 2.992 1 0 KFAFHM C[C@@H](C(=O)NCc1ccc(C(F)(F)F)nc1N1CCC(O)CC1)c1ccc([N-]S(C)(=O)=O)c(F)c1 ZINC000095573415 562769656 /nfs/dbraw/zinc/76/96/56/562769656.db2.gz HGQKZYIGPOAQFA-CYBMUJFWSA-N -1 3 518.533 2.992 1 0 KFAFHM C[C@H](C(=O)NCc1ccc(C(F)(F)F)nc1N1CCC[C@H]1CO)c1ccc([N-]S(C)(=O)=O)c(F)c1 ZINC000095575087 562770200 /nfs/dbraw/zinc/77/02/00/562770200.db2.gz UVDVVVRYFIDUJR-BBRMVZONSA-N -1 3 518.533 2.992 1 0 KFAFHM C[C@H](N[P@@](=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)C[C@@H]1O)Oc1cccc2ccccc21)C(=O)OCC1CC1 ZINC000095575152 562770176 /nfs/dbraw/zinc/77/01/76/562770176.db2.gz QKJUFISUDYFZQF-ICHPBRHISA-N -1 3 577.502 2.612 1 0 KFAFHM C[C@H](N[P@](=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)C[C@@H]1O)Oc1cccc2ccccc21)C(=O)OCC1CC1 ZINC000095575153 562770185 /nfs/dbraw/zinc/77/01/85/562770185.db2.gz QKJUFISUDYFZQF-UKQLKEMXSA-N -1 3 577.502 2.612 1 0 KFAFHM CCCCCOC(=O)[C@H](CCSC)N[P@@](=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)C[C@@H]1O)Oc1ccccc1 ZINC000095575650 562770387 /nfs/dbraw/zinc/77/03/87/562770387.db2.gz OBWKKVUYLHAZDR-CAZGIUOPSA-N -1 3 603.606 2.973 1 0 KFAFHM CCCCCOC(=O)[C@H](CCSC)N[P@](=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)C[C@@H]1O)Oc1ccccc1 ZINC000095575651 562770369 /nfs/dbraw/zinc/77/03/69/562770369.db2.gz OBWKKVUYLHAZDR-NJBNSTSBSA-N -1 3 603.606 2.973 1 0 KFAFHM C[C@H](N[P@@](=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)C[C@@H]1O)Oc1cccc2ccccc21)C(=O)OC1CCC1 ZINC000095576851 562770730 /nfs/dbraw/zinc/77/07/30/562770730.db2.gz OLUGXJJLMCUCNR-ICHPBRHISA-N -1 3 577.502 2.755 1 0 KFAFHM C[C@H](N[P@](=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)C[C@@H]1O)Oc1cccc2ccccc21)C(=O)OC1CCC1 ZINC000095576852 562770763 /nfs/dbraw/zinc/77/07/63/562770763.db2.gz OLUGXJJLMCUCNR-UKQLKEMXSA-N -1 3 577.502 2.755 1 0 KFAFHM CCOC(=O)C(C)(C)N[P@@](=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)C[C@@H]1O)Oc1cccc2ccccc21 ZINC000095576938 562770777 /nfs/dbraw/zinc/77/07/77/562770777.db2.gz MFISOSICJLQECP-YDAOZMLUSA-N -1 3 565.491 2.612 1 0 KFAFHM CCOC(=O)C(C)(C)N[P@](=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)C[C@@H]1O)Oc1cccc2ccccc21 ZINC000095576939 562770785 /nfs/dbraw/zinc/77/07/85/562770785.db2.gz MFISOSICJLQECP-DHXYDTBBSA-N -1 3 565.491 2.612 1 0 KFAFHM CSCC[C@H](N[P@](=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)C[C@@H]1O)Oc1ccccc1)C(=O)OCc1ccccc1 ZINC000095578222 562771216 /nfs/dbraw/zinc/77/12/16/562771216.db2.gz VCJCPSDLQDFONU-FKHYXFCISA-N -1 3 623.596 2.983 1 0 KFAFHM C[C@H](C(=O)NCc1ccc(C(F)(F)F)nc1N1CCN(C)CC1)c1ccc([N-]S(C)(=O)=O)c(F)c1 ZINC000095579762 562771664 /nfs/dbraw/zinc/77/16/64/562771664.db2.gz LAGGXQARFATZQK-AWEZNQCLSA-N -1 3 517.549 2.783 1 0 KFAFHM C[C@@H](C(=O)NCc1ccc(C(F)(F)F)nc1N1CCN(C)CC1)c1ccc([N-]S(C)(=O)=O)c(F)c1 ZINC000095579763 562771660 /nfs/dbraw/zinc/77/16/60/562771660.db2.gz LAGGXQARFATZQK-CQSZACIVSA-N -1 3 517.549 2.783 1 0 KFAFHM CCN1CCN(C(=O)NCCOc2ccc3sc(CNc4nncc(-c5c(C)cccc5[O-])n4)nc3c2)C(=O)C1=O ZINC000095582655 562772676 /nfs/dbraw/zinc/77/26/76/562772676.db2.gz GKGJMXDWNPLFGE-UHFFFAOYSA-N -1 3 576.639 2.554 1 0 KFAFHM O=C1O[C@@H](C[N-]S(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)cs2)CN1c1ccc(N2CCOCC2)c(F)c1 ZINC000095589448 562774943 /nfs/dbraw/zinc/77/49/43/562774943.db2.gz HQWRVBASUGDSDZ-SFHVURJKSA-N -1 3 581.669 2.860 1 0 KFAFHM COc1cc([O-])c2c(c1)O[C@H](c1ccc3c(c1)O[C@@H](c1ccc(OC)c(OC)c1)[C@H](CO)O3)[C@@H](O)C2=O ZINC000095597404 562777252 /nfs/dbraw/zinc/77/72/52/562777252.db2.gz NOBKQUIUBJCGKJ-DQTXXJETSA-N -1 3 510.495 2.969 1 0 KFAFHM C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccccc2)Oc2ccc([N-]S(=O)(=O)c3ccccc3)cc2CC1=O ZINC000095599768 562778306 /nfs/dbraw/zinc/77/83/06/562778306.db2.gz KCZKBWQZTSGDME-TYPXCFOJSA-N -1 3 601.747 2.957 1 0 KFAFHM C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C)OCCCC[C@H](C)Oc2ccc([N-]S(=O)(=O)c3cn(C)cn3)cc2C1=O ZINC000095600085 562778645 /nfs/dbraw/zinc/77/86/45/562778645.db2.gz ULMVXXWMSACXHE-HSGJQSDISA-N -1 3 565.737 2.578 1 0 KFAFHM COc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)CC(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccccc2)O3)cc1 ZINC000095601652 562779691 /nfs/dbraw/zinc/77/96/91/562779691.db2.gz YTFFTIUHQRTJOX-SYZUXVNWSA-N -1 3 631.773 2.966 1 0 KFAFHM COc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)CC(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccccc2)O3)cc1 ZINC000095603056 562780357 /nfs/dbraw/zinc/78/03/57/562780357.db2.gz YTFFTIUHQRTJOX-KERYWQKISA-N -1 3 631.773 2.966 1 0 KFAFHM C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)OCCCC[C@@H](C)Oc2ccc([N-]S(=O)(=O)c3cn(C)cn3)cc2C1=O ZINC000095605198 562781424 /nfs/dbraw/zinc/78/14/24/562781424.db2.gz ULMVXXWMSACXHE-FBROZUCGSA-N -1 3 565.737 2.578 1 0 KFAFHM Cc1ccccc1CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CS(=O)(=O)c2cccc3ccccc32)[N-]S(C)(=O)=O)CSC1(C)C ZINC000095615134 562787092 /nfs/dbraw/zinc/78/70/92/562787092.db2.gz JPMHAERJNUZPPC-CQTJZZDYSA-N -1 3 780.991 2.925 1 0 KFAFHM Cc1ccccc1CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CS(=O)(=O)c2ccc3ccccc3c2)[N-]S(C)(=O)=O)CSC1(C)C ZINC000095615587 562787388 /nfs/dbraw/zinc/78/73/88/562787388.db2.gz GXYYGOCAKCWVMR-GJZXTFMBSA-N -1 3 780.991 2.925 1 0 KFAFHM COc1cc([C@@H]2c3cc4c(cc3[C@@H](N[C@@H](Cc3ccc(O)cc3)C(=O)OCCCn3cc(F)c(=O)[n-]c3=O)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000095615719 562787477 /nfs/dbraw/zinc/78/74/77/562787477.db2.gz QSVOOBYQRKULJV-LWMTVGAJSA-N -1 3 733.702 2.643 1 0 KFAFHM CN1C(=O)c2cc([N-]S(=O)(=O)c3cccc(F)c3)ccc2OC[C@@H]2O[C@@H](CC(=O)NCCN3CCCCC3)CC[C@H]21 ZINC000095893113 562790287 /nfs/dbraw/zinc/79/02/87/562790287.db2.gz TUUZOQPHVDGSNW-JBBQQGGESA-N -1 3 588.702 2.999 1 0 KFAFHM COc1cc(=O)c2c([O-])cc(-c3ccccc3O[C@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(=O)C=Cc3ccccc3)oc-2c1OC ZINC000095918686 565187962 /nfs/dbraw/zinc/18/79/62/565187962.db2.gz FOWHMJBXCXWUGU-VKBVHMTRSA-N -1 3 606.580 2.626 1 0 biogenic,in-vitro KFAFHM COc1cc(=O)c2c([O-])cc(-c3ccccc3O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](OC(=O)C=Cc4ccccc4)[C@H]3O)oc-2c1OC ZINC000095918687 565187987 /nfs/dbraw/zinc/18/79/87/565187987.db2.gz KVSAMGNYVGLEFR-YPPXQPJLSA-N -1 3 606.580 2.626 1 0 biogenic,in-vitro KFAFHM O=C([N-]S(=O)(=O)c1cccc(Cl)c1)C1C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H](O5)C1=O ZINC000096173302 562791364 /nfs/dbraw/zinc/79/13/64/562791364.db2.gz IGOJPKHASIKKDA-GYHUNEDQSA-N -1 3 559.040 2.537 1 0 KFAFHM C[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(OCc4ccc(C(F)(F)F)o4)cc3)CC2)NC(=O)[N-]C1=O ZINC000096273614 562794642 /nfs/dbraw/zinc/79/46/42/562794642.db2.gz PUGYNRMGOHDNQM-OAQYLSRUSA-N -1 3 531.509 2.649 1 0 KFAFHM N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](NCC(=O)[O-])C(c2ccccc2)c2ccccc2)s1 ZINC000096283119 562794790 /nfs/dbraw/zinc/79/47/90/562794790.db2.gz BIHPYGVYKSQDLA-OFVILXPXSA-N -1 3 533.654 2.514 1 0 KFAFHM O=C(CN1CCC(C(=O)c2ccc(F)cc2)CC1)N(Cc1ccccn1)Cc1nc2c(c(=O)[n-]1)COCC2 ZINC000096283568 562794911 /nfs/dbraw/zinc/79/49/11/562794911.db2.gz NTQHXNALUQPZJR-UHFFFAOYSA-N -1 3 519.577 2.500 1 0 KFAFHM CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@@H]3CCC[C@H]3N(Cc3ccc(F)cc3)C1=O)[N-]2 ZINC000096901358 562797082 /nfs/dbraw/zinc/79/70/82/562797082.db2.gz PAEBVIJMNXTTAT-SJLPKXTDSA-N -1 3 534.591 2.733 1 0 KFAFHM O=c1[n-]c(=O)n([C@@H]2O[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H](O)[C@H]2O)cc1Cl ZINC000096928951 562803010 /nfs/dbraw/zinc/80/30/10/562803010.db2.gz AREHZQFEXLGHMT-PMHJDTQVSA-N -1 3 520.969 2.818 1 0 KFAFHM O=c1[n-]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1Cl ZINC000096928954 562802997 /nfs/dbraw/zinc/80/29/97/562802997.db2.gz GGPAREVJYDVOPR-PMHJDTQVSA-N -1 3 520.969 2.818 1 0 KFAFHM CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@H]3CCC[C@H]3N(Cc3ccc(F)c(F)c3)C1=O)[N-]2 ZINC000098065364 562805103 /nfs/dbraw/zinc/80/51/03/562805103.db2.gz FUYGFKRYXHLTKS-KBXCAEBGSA-N -1 3 552.581 2.872 1 0 KFAFHM CN1CCN(C(=O)[C@H](CNC(=O)c2ccc(Cl)s2)[N-]S(=O)(=O)c2cc(F)cc(N3CCCCC3=O)c2Cl)CC1 ZINC000098208556 562806025 /nfs/dbraw/zinc/80/60/25/562806025.db2.gz PVTLJXXAPWJMAT-INIZCTEOSA-N -1 3 620.556 2.562 1 0 in-vitro KFAFHM CC[C@@]1(C)CN(Cc2ccc(F)cc2)C(=O)C(=C2[N-]S(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C1=O ZINC000100095107 562806772 /nfs/dbraw/zinc/80/67/72/562806772.db2.gz IUZFONGEAJFAPS-QHCPKHFHSA-N -1 3 536.607 2.981 1 0 KFAFHM CCCC[C@]1(C)CN(C2CCC2)C(=O)C(=C2[N-]S(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C1=O ZINC000100095118 562806789 /nfs/dbraw/zinc/80/67/89/562806789.db2.gz KSRQINXXKIERIS-JOCHJYFZSA-N -1 3 510.638 2.974 1 0 KFAFHM C[C@@]1(CCC2CC2)CN(C2CCC2)C(=O)C(=C2[N-]S(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C1=O ZINC000100095125 562806779 /nfs/dbraw/zinc/80/67/79/562806779.db2.gz NIHDVGGBIUGAPI-HSZRJFAPSA-N -1 3 522.649 2.974 1 0 KFAFHM CC(C)[C@H]1CC(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3[N-]2)C(=O)N1Cc1ccc(F)cc1 ZINC000100095159 562806800 /nfs/dbraw/zinc/80/68/00/562806800.db2.gz HQQSABLORBVNSD-GOSISDBHSA-N -1 3 536.607 2.979 1 0 KFAFHM CC(C)CC[C@]1(C)CN(C2CC2)C(=O)C(=C2[N-]S(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C1=O ZINC000100095195 562806813 /nfs/dbraw/zinc/80/68/13/562806813.db2.gz XVNDDRSOISSXJF-JOCHJYFZSA-N -1 3 510.638 2.830 1 0 KFAFHM CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)[N-]C(=c1c(=O)c3cccn3n(Cc3ccc(F)c(Cl)c3)c1=O)N2 ZINC000100424730 562807022 /nfs/dbraw/zinc/80/70/22/562807022.db2.gz VELNKBHDMSDCAB-UHFFFAOYSA-N -1 3 565.992 2.580 1 0 KFAFHM O=c1c2cccn2n(Cc2ccc(F)cc2)c(=O)c1=C1[N-]S(=O)(=O)c2cc([C@@H]3CCCS3(=O)=O)ccc2N1 ZINC000100424738 562806973 /nfs/dbraw/zinc/80/69/73/562806973.db2.gz JBJBMFSJXGKNDA-FQEVSTJZSA-N -1 3 556.597 2.805 1 0 KFAFHM O=c1c2cccn2n(Cc2ccc(F)cc2)c(=O)c1=C1[N-]S(=O)(=O)c2cc([C@H]3CCCS3(=O)=O)ccc2N1 ZINC000100424741 562806987 /nfs/dbraw/zinc/80/69/87/562806987.db2.gz JBJBMFSJXGKNDA-HXUWFJFHSA-N -1 3 556.597 2.805 1 0 KFAFHM CC(C)(C)CCN1C(=O)C(=C2[N-]S(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)[C@H]2CCC[C@H]21 ZINC000100425178 562807051 /nfs/dbraw/zinc/80/70/51/562807051.db2.gz FMBGSDDLWWWFEX-GOEBONIOSA-N -1 3 510.638 2.830 1 0 KFAFHM CC(C)(C)CCN1C(=O)C(=C2[N-]S(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)[C@H]2CCC[C@@H]21 ZINC000100425182 562807071 /nfs/dbraw/zinc/80/70/71/562807071.db2.gz FMBGSDDLWWWFEX-HOCLYGCPSA-N -1 3 510.638 2.830 1 0 KFAFHM CC(C)(C)CCN1C(=O)C(=C2[N-]S(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)[C@@H]2CCC[C@H]21 ZINC000100425184 562807031 /nfs/dbraw/zinc/80/70/31/562807031.db2.gz FMBGSDDLWWWFEX-GDBMZVCRSA-N -1 3 510.638 2.830 1 0 KFAFHM CC(C)(C)CCN1C(=O)C(=C2[N-]S(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)[C@@H]2CCC[C@@H]21 ZINC000100425188 562807027 /nfs/dbraw/zinc/80/70/27/562807027.db2.gz FMBGSDDLWWWFEX-ZBFHGGJFSA-N -1 3 510.638 2.830 1 0 KFAFHM CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@@H]3CCC[C@@H]3N(C3CCCCC3)C1=O)[N-]2 ZINC000100425386 562807055 /nfs/dbraw/zinc/80/70/55/562807055.db2.gz PGEUQHWNJSXQCK-WBVHZDCISA-N -1 3 508.622 2.727 1 0 KFAFHM CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@H]3CCC[C@@H]3N(C3CCCCC3)C1=O)[N-]2 ZINC000100425390 562807057 /nfs/dbraw/zinc/80/70/57/562807057.db2.gz PGEUQHWNJSXQCK-RDJZCZTQSA-N -1 3 508.622 2.727 1 0 KFAFHM CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@@H]3CCC[C@H]3N(C3CCCCC3)C1=O)[N-]2 ZINC000100425395 562807076 /nfs/dbraw/zinc/80/70/76/562807076.db2.gz PGEUQHWNJSXQCK-NVXWUHKLSA-N -1 3 508.622 2.727 1 0 KFAFHM CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@H]3CCC[C@H]3N(C3CCCCC3)C1=O)[N-]2 ZINC000100425398 562807049 /nfs/dbraw/zinc/80/70/49/562807049.db2.gz PGEUQHWNJSXQCK-DOTOQJQBSA-N -1 3 508.622 2.727 1 0 KFAFHM CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@@H]3CCC[C@@H]3N(Cc3cccc(F)c3)C1=O)[N-]2 ZINC000100425456 562807053 /nfs/dbraw/zinc/80/70/53/562807053.db2.gz SOPYUPQZPXJCLM-AEFFLSMTSA-N -1 3 534.591 2.733 1 0 KFAFHM CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@H]3CCC[C@@H]3N(Cc3cccc(F)c3)C1=O)[N-]2 ZINC000100425459 562807040 /nfs/dbraw/zinc/80/70/40/562807040.db2.gz SOPYUPQZPXJCLM-WMZOPIPTSA-N -1 3 534.591 2.733 1 0 KFAFHM CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@H]3CCC[C@H]3N(Cc3cccc(F)c3)C1=O)[N-]2 ZINC000100425465 562807078 /nfs/dbraw/zinc/80/70/78/562807078.db2.gz SOPYUPQZPXJCLM-FUHWJXTLSA-N -1 3 534.591 2.733 1 0 KFAFHM CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@@H]3CCC[C@@H]3N(CCc3ccccc3)C1=O)[N-]2 ZINC000100425487 562807122 /nfs/dbraw/zinc/80/71/22/562807122.db2.gz MGUXZPPFAIOCDT-MJGOQNOKSA-N -1 3 530.628 2.637 1 0 KFAFHM CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@H]3CCC[C@@H]3N(CCc3ccccc3)C1=O)[N-]2 ZINC000100425493 562807101 /nfs/dbraw/zinc/80/71/01/562807101.db2.gz MGUXZPPFAIOCDT-HKUYNNGSSA-N -1 3 530.628 2.637 1 0 KFAFHM CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@@H]3CCC[C@H]3N(CCc3ccccc3)C1=O)[N-]2 ZINC000100425498 562807088 /nfs/dbraw/zinc/80/70/88/562807088.db2.gz MGUXZPPFAIOCDT-IEBWSBKVSA-N -1 3 530.628 2.637 1 0 KFAFHM CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@H]3CCC[C@H]3N(CCc3ccccc3)C1=O)[N-]2 ZINC000100425504 562807119 /nfs/dbraw/zinc/80/71/19/562807119.db2.gz MGUXZPPFAIOCDT-PKOBYXMFSA-N -1 3 530.628 2.637 1 0 KFAFHM CC(C)CCN1C(=O)C(=C2[N-]S(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)[C@H]2CCCC[C@H]21 ZINC000100425532 562807082 /nfs/dbraw/zinc/80/70/82/562807082.db2.gz VDOHZTYEUXWZCP-DOTOQJQBSA-N -1 3 510.638 2.830 1 0 KFAFHM CC(C)CCN1C(=O)C(=C2[N-]S(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)[C@H]2CCCC[C@@H]21 ZINC000100425539 562807103 /nfs/dbraw/zinc/80/71/03/562807103.db2.gz VDOHZTYEUXWZCP-RDJZCZTQSA-N -1 3 510.638 2.830 1 0 KFAFHM CC(C)CCN1C(=O)C(=C2[N-]S(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)[C@@H]2CCCC[C@H]21 ZINC000100425548 562807117 /nfs/dbraw/zinc/80/71/17/562807117.db2.gz VDOHZTYEUXWZCP-NVXWUHKLSA-N -1 3 510.638 2.830 1 0 KFAFHM CC(C)CCN1C(=O)C(=C2[N-]S(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)[C@@H]2CCCC[C@@H]21 ZINC000100425552 562807096 /nfs/dbraw/zinc/80/70/96/562807096.db2.gz VDOHZTYEUXWZCP-WBVHZDCISA-N -1 3 510.638 2.830 1 0 KFAFHM COc1cc([O-])c2c(c1)[C@@H]([C@H]1OC[C@H](OC(C)=O)[C@H](OC(=O)C=C(C)C)[C@H]1O)c1cc(C)cc(O)c1C2=O ZINC000101529211 562811248 /nfs/dbraw/zinc/81/12/48/562811248.db2.gz LARBGQKKKKPZPS-DEHKCOQXSA-N -1 3 526.538 2.661 1 0 KFAFHM Cc1cccc(CN2C(=O)C(=C3[N-]S(=O)(=O)c4cc(NS(C)(=O)=O)ccc4N3)C(=O)[C@H]3CCC[C@H]32)c1 ZINC000101691569 562811746 /nfs/dbraw/zinc/81/17/46/562811746.db2.gz IVVBJSLLVYVULT-PKOBYXMFSA-N -1 3 530.628 2.902 1 0 KFAFHM CC(C)CCN1C(=O)C(=C2[N-]S(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)[C@@H]2[C@H]3CC[C@H](C3)[C@@H]21 ZINC000101978535 562812453 /nfs/dbraw/zinc/81/24/53/562812453.db2.gz AXQWSKSKNKFXCX-LOSGSANQSA-N -1 3 522.649 2.686 1 0 KFAFHM CC(C)CCN1C(=O)C(=C2[N-]S(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]21 ZINC000101979066 562812450 /nfs/dbraw/zinc/81/24/50/562812450.db2.gz AXQWSKSKNKFXCX-MKKLKVPQSA-N -1 3 522.649 2.686 1 0 KFAFHM CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@@H]3C4CCC(CC4)[C@@H]3N(Cc3nccs3)C1=O)[N-]2 ZINC000101979586 562812448 /nfs/dbraw/zinc/81/24/48/562812448.db2.gz JMSBZMXBAOVHJU-WARCVTAXSA-N -1 3 563.683 2.687 1 0 KFAFHM CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3N(CC3CCCC3)C1=O)[N-]2 ZINC000101980259 562812462 /nfs/dbraw/zinc/81/24/62/562812462.db2.gz UEEREJRFHDJTBM-SAGGLDICSA-N -1 3 534.660 2.830 1 0 KFAFHM COc1cccc(CN2C(=O)C(=C3[N-]S(=O)(=O)c4cc(NS(C)(=O)=O)ccc4N3)C(=O)[C@@H]3[C@H]4CC[C@H](C4)[C@@H]32)c1 ZINC000102001065 562812533 /nfs/dbraw/zinc/81/25/33/562812533.db2.gz WGNYQVZRHRCFBV-FACYHLHNSA-N -1 3 572.665 2.849 1 0 KFAFHM CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3N(CC3CCCC3)C1=O)[N-]2 ZINC000102029541 562812583 /nfs/dbraw/zinc/81/25/83/562812583.db2.gz UEEREJRFHDJTBM-HPTYEUTDSA-N -1 3 534.660 2.830 1 0 KFAFHM CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3N(Cc3cccc(F)c3)C1=O)[N-]2 ZINC000102230871 562813007 /nfs/dbraw/zinc/81/30/07/562813007.db2.gz VWALFMROYLNDFV-RLHIPHHXSA-N -1 3 560.629 2.979 1 0 KFAFHM COc1cc(CN2C(=O)C(=C3[N-]S(=O)(=O)c4cc(NS(C)(=O)=O)ccc4N3)C(=O)[C@@H]3[C@H]4CC[C@H](C4)[C@@H]32)ccc1F ZINC000102231902 562813015 /nfs/dbraw/zinc/81/30/15/562813015.db2.gz MWXLRRALVCATBT-GJAXGBRVSA-N -1 3 590.655 2.988 1 0 KFAFHM CSCC[C@H](N[P@@](=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)C[C@@H]1O)Oc1ccccc1)C(=O)OCc1ccccc1 ZINC000103072558 562814227 /nfs/dbraw/zinc/81/42/27/562814227.db2.gz VCJCPSDLQDFONU-DLUUYBCLSA-N -1 3 623.596 2.983 1 0 KFAFHM COc1ccc([C@H]2c3sc(Nc4ccc(S(N)(=O)=O)cc4)nc3Oc3nc[n-]c(=O)c32)cc1OC ZINC000103209411 562816611 /nfs/dbraw/zinc/81/66/11/562816611.db2.gz HCCRAFRRZDBTRW-MRXNPFEDSA-N -1 3 513.557 2.921 1 0 KFAFHM COc1ccc([C@@H]2c3sc(Nc4ccc(S(N)(=O)=O)cc4)nc3Oc3nc[n-]c(=O)c32)cc1OC ZINC000103209415 562816616 /nfs/dbraw/zinc/81/66/16/562816616.db2.gz HCCRAFRRZDBTRW-INIZCTEOSA-N -1 3 513.557 2.921 1 0 KFAFHM Cc1ccc([C@@H](C)NC(=O)c2cc(=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)C(=O)Nc3cccc(-c4nn[n-]n4)c3)o2)cc1 ZINC000103234356 562818579 /nfs/dbraw/zinc/81/85/79/562818579.db2.gz NLFCFHCFMOUWIJ-OBBJCRILSA-N -1 3 621.654 2.960 1 0 KFAFHM Cc1ccc([C@@H](C)NC(=O)c2cc(=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)C(=O)Nc3cccc(-c4nnn[n-]4)c3)o2)cc1 ZINC000103234356 562818578 /nfs/dbraw/zinc/81/85/78/562818578.db2.gz NLFCFHCFMOUWIJ-OBBJCRILSA-N -1 3 621.654 2.960 1 0 KFAFHM C[C@H](NC(=O)c1cc(=O)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nn[n-]n3)c2)o1)c1ccccc1 ZINC000103235228 562818705 /nfs/dbraw/zinc/81/87/05/562818705.db2.gz RMAQSUPUFBVKQM-TVIOGVOPSA-N -1 3 607.627 2.652 1 0 KFAFHM C[C@H](NC(=O)c1cc(=O)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nnn[n-]3)c2)o1)c1ccccc1 ZINC000103235228 562818704 /nfs/dbraw/zinc/81/87/04/562818704.db2.gz RMAQSUPUFBVKQM-TVIOGVOPSA-N -1 3 607.627 2.652 1 0 KFAFHM C[C@@H](NC(=O)c1cc(=O)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nn[n-]n3)c2)o1)C1CCCCC1 ZINC000103235231 562818738 /nfs/dbraw/zinc/81/87/38/562818738.db2.gz DSCKNYSAVKQQQY-ATVOGRQSSA-N -1 3 613.675 2.859 1 0 KFAFHM C[C@@H](NC(=O)c1cc(=O)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nnn[n-]3)c2)o1)C1CCCCC1 ZINC000103235231 562818737 /nfs/dbraw/zinc/81/87/37/562818737.db2.gz DSCKNYSAVKQQQY-ATVOGRQSSA-N -1 3 613.675 2.859 1 0 KFAFHM CC(=O)[N-]C1=NN(C(C)=O)[C@]2(S1)C(=O)N(c1ccc(Br)cc1Br)N=C2C ZINC000103294296 562824403 /nfs/dbraw/zinc/82/44/03/562824403.db2.gz AXEWLRDJCQDJCT-OAHLLOKOSA-N -1 3 503.176 2.633 1 0 KFAFHM CC(=O)[N-]C1=NN(C(C)=O)[C@@]2(S1)C(=O)N(c1ccc(Br)cc1Br)N=C2C ZINC000103294298 562824376 /nfs/dbraw/zinc/82/43/76/562824376.db2.gz AXEWLRDJCQDJCT-HNNXBMFYSA-N -1 3 503.176 2.633 1 0 KFAFHM C[C@H](OC(C)(C)C)[C@H](NC(=O)[C@H](N)CCCCNC(=O)OC(C)(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)[O-] ZINC000105525522 562825439 /nfs/dbraw/zinc/82/54/39/562825439.db2.gz FGYNNLAYZOIOEC-PDGJWGCVSA-N -1 3 550.697 2.509 1 0 KFAFHM C[C@H](OC(C)(C)C)[C@H](NC(=O)[C@@H](N)CCCCNC(=O)OC(C)(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)[O-] ZINC000105525525 562825430 /nfs/dbraw/zinc/82/54/30/562825430.db2.gz FGYNNLAYZOIOEC-UVUJQTEASA-N -1 3 550.697 2.509 1 0 KFAFHM C[C@H](C(=O)[O-])N1CCN(c2ccc(Nc3ncc4cc(C(=O)N(C)C)n(C5CCCC5)c4n3)nc2)CC1 ZINC000113527142 562826612 /nfs/dbraw/zinc/82/66/12/562826612.db2.gz ZBRMBWWZBMELPR-QGZVFWFLSA-N -1 3 506.611 2.982 1 0 KFAFHM C[C@@H](C(=O)[O-])N1CCN(c2ccc(Nc3ncc4cc(C(=O)N(C)C)n(C5CCCC5)c4n3)nc2)CC1 ZINC000113527146 562826591 /nfs/dbraw/zinc/82/65/91/562826591.db2.gz ZBRMBWWZBMELPR-KRWDZBQOSA-N -1 3 506.611 2.982 1 0 KFAFHM COc1nc([N-]c2n[nH]c3c2CN(C(=O)N[C@@H]2C[C@@H]2c2ccccc2)C3(C)C)nc(N2CCC[C@H]2CO)n1 ZINC000115984858 562829084 /nfs/dbraw/zinc/82/90/84/562829084.db2.gz HFNJKUOZOOZOFD-YQVWRLOYSA-N -1 3 519.610 2.624 1 0 KFAFHM COc1nc([N-]c2n[nH]c3c2CN(C(=O)N[C@H]2C[C@@H]2c2ccccc2)C3(C)C)nc(N2CCC[C@H]2CO)n1 ZINC000115984860 562829105 /nfs/dbraw/zinc/82/91/05/562829105.db2.gz HFNJKUOZOOZOFD-SCTDSRPQSA-N -1 3 519.610 2.624 1 0 KFAFHM CN(C)c1nc([N-]c2n[nH]c3c2CN(C(=O)N[C@@H]2C[C@@H]2c2ccccc2)C3(C)C)nc(N2CCC[C@H]2CO)n1 ZINC000115986699 562829074 /nfs/dbraw/zinc/82/90/74/562829074.db2.gz FEKJWXDXAUYDQV-NLWGTHIKSA-N -1 3 532.653 2.682 1 0 KFAFHM CN(C)c1nc([N-]c2n[nH]c3c2CN(C(=O)N[C@H]2C[C@@H]2c2ccccc2)C3(C)C)nc(N2CCC[C@H]2CO)n1 ZINC000115986701 562829071 /nfs/dbraw/zinc/82/90/71/562829071.db2.gz FEKJWXDXAUYDQV-NSHGMRRFSA-N -1 3 532.653 2.682 1 0 KFAFHM CC1(C)c2[nH]nc([N-]c3nc(Cl)nc(N4CCC[C@H]4C(N)=O)n3)c2CN1C(=O)N[C@@H]1C[C@@H]1c1ccccc1 ZINC000115988704 562829155 /nfs/dbraw/zinc/82/91/55/562829155.db2.gz WIOQQOCSMKRLGA-OIISXLGYSA-N -1 3 537.028 2.762 1 0 KFAFHM CC1(C)c2[nH]nc([N-]c3nc(Cl)nc(N4CCC[C@H]4C(N)=O)n3)c2CN1C(=O)N[C@H]1C[C@@H]1c1ccccc1 ZINC000115988706 562829182 /nfs/dbraw/zinc/82/91/82/562829182.db2.gz WIOQQOCSMKRLGA-PVAVHDDUSA-N -1 3 537.028 2.762 1 0 KFAFHM COc1cnc(-c2cc(C(=O)NCCO)[nH]n2)c2[n-]cc(C(=O)C(=O)N3CCc4c(cccc4-c4ccccn4)C3)c21 ZINC000116496273 562829412 /nfs/dbraw/zinc/82/94/12/562829412.db2.gz LXHORBPJEFDIPQ-UHFFFAOYSA-N -1 3 565.590 2.513 1 0 KFAFHM CN(Cc1cccc(-c2cnc(N3CCN(c4ncc(/C=C/C(=O)[O-])cc4Cl)CC3)nc2)c1)C(=O)CN ZINC000142978278 562834432 /nfs/dbraw/zinc/83/44/32/562834432.db2.gz YXCRNARDXLZNKT-AATRIKPKSA-N -1 3 522.009 2.534 1 0 KFAFHM C[C@H]1COCCN1c1nc2nc(-c3ccc(F)c([N-]S(C)(=O)=O)c3)ccc2c(N2CCOC[C@@H]2C)n1 ZINC000143743227 562835285 /nfs/dbraw/zinc/83/52/85/562835285.db2.gz LLGOOPAYPZWRGF-HOTGVXAUSA-N -1 3 516.599 2.653 1 0 KFAFHM CN1CC[C@]23CC(=O)CC[C@@]2(O)[C@H]1Cc1ccc(C(=O)NCCc2ccc(-c4ccc(=O)[nH]c4)cc2)c([O-])c13 ZINC000148038619 562839955 /nfs/dbraw/zinc/83/99/55/562839955.db2.gz KXFPEIRGODSQCK-KVXGTOJUSA-N -1 3 527.621 2.702 1 0 KFAFHM CN1CC[C@]23CC(=O)CC[C@@]2(O)[C@H]1Cc1ccc(C(=O)NCCc2ccc(-c4cn[nH]c4)cc2)c([O-])c13 ZINC000148042603 562839928 /nfs/dbraw/zinc/83/99/28/562839928.db2.gz QVGGPFMJWBVVPU-SUHSUELASA-N -1 3 500.599 2.737 1 0 KFAFHM COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2cc(I)c(=O)[n-]c2=O)C(F)(F)[C@@H]1O)Oc1cccc2ccccc21 ZINC000150585989 562845833 /nfs/dbraw/zinc/84/58/33/562845833.db2.gz UDQFVNSVUSDUEH-RRXHLYCDSA-N -1 3 681.323 2.543 1 0 KFAFHM COc1ccc([C@@H](C)NC(=O)c2cc(=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)C(=O)Nc3cccc(-c4nn[n-]n4)c3)o2)cc1 ZINC000150593990 562846415 /nfs/dbraw/zinc/84/64/15/562846415.db2.gz AWDILTNFQWLNRP-HRUHZFIUSA-N -1 3 637.653 2.660 1 0 KFAFHM COc1ccc([C@@H](C)NC(=O)c2cc(=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)C(=O)Nc3cccc(-c4nnn[n-]4)c3)o2)cc1 ZINC000150593990 562846414 /nfs/dbraw/zinc/84/64/14/562846414.db2.gz AWDILTNFQWLNRP-HRUHZFIUSA-N -1 3 637.653 2.660 1 0 KFAFHM COc1cccc([C@@H](C)NC(=O)c2cc(=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)C(=O)Nc3cccc(-c4nn[n-]n4)c3)o2)c1 ZINC000150593993 562846421 /nfs/dbraw/zinc/84/64/21/562846421.db2.gz MMSCGJQYHSLVDQ-HRUHZFIUSA-N -1 3 637.653 2.660 1 0 KFAFHM COc1cccc([C@@H](C)NC(=O)c2cc(=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)C(=O)Nc3cccc(-c4nnn[n-]4)c3)o2)c1 ZINC000150593993 562846420 /nfs/dbraw/zinc/84/64/20/562846420.db2.gz MMSCGJQYHSLVDQ-HRUHZFIUSA-N -1 3 637.653 2.660 1 0 KFAFHM C[C@@H](NC(=O)c1cc(=O)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nn[n-]n3)c2)o1)c1ccc(F)cc1 ZINC000150594164 562846470 /nfs/dbraw/zinc/84/64/70/562846470.db2.gz VDKSXSRKFHQMIH-BBSHIGFISA-N -1 3 625.617 2.791 1 0 KFAFHM C[C@@H](NC(=O)c1cc(=O)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nnn[n-]3)c2)o1)c1ccc(F)cc1 ZINC000150594164 562846469 /nfs/dbraw/zinc/84/64/69/562846469.db2.gz VDKSXSRKFHQMIH-BBSHIGFISA-N -1 3 625.617 2.791 1 0 KFAFHM C[C@@H](NC(=O)c1cc(=O)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nn[n-]n3)c2)o1)c1cccc(F)c1 ZINC000150594167 562846488 /nfs/dbraw/zinc/84/64/88/562846488.db2.gz YWLUZRWQZPXLBZ-BBSHIGFISA-N -1 3 625.617 2.791 1 0 KFAFHM C[C@@H](NC(=O)c1cc(=O)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nnn[n-]3)c2)o1)c1cccc(F)c1 ZINC000150594167 562846487 /nfs/dbraw/zinc/84/64/87/562846487.db2.gz YWLUZRWQZPXLBZ-BBSHIGFISA-N -1 3 625.617 2.791 1 0 KFAFHM COc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nn[n-]n3)c2)nc(C(=O)N2COC[C@@H]2c2ccccc2)c1 ZINC000150594202 562846497 /nfs/dbraw/zinc/84/64/97/562846497.db2.gz PEPWVZMBSOOVLI-DEIHTGSNSA-N -1 3 648.680 2.782 1 0 KFAFHM COc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nnn[n-]3)c2)nc(C(=O)N2COC[C@@H]2c2ccccc2)c1 ZINC000150594202 562846496 /nfs/dbraw/zinc/84/64/96/562846496.db2.gz PEPWVZMBSOOVLI-DEIHTGSNSA-N -1 3 648.680 2.782 1 0 KFAFHM COC(=O)Nc1ccc2c(c1)NCC(F)(F)C(=O)[N-]C[C@H](NC(=O)C=Cc1cc(Cl)ccc1-n1cnnn1)c1nc-2c[nH]1 ZINC000167121056 562850649 /nfs/dbraw/zinc/85/06/49/562850649.db2.gz JZAAATGOENSOEM-NLDVTHOVSA-N -1 3 612.985 2.932 1 0 KFAFHM CCOC(=O)c1ccc([C@H]2CC[C@@H]([NH2+]C[C@H](O)COc3ccc([O-])c([N-]S(C)(=O)=O)c3)CC2)cc1 ZINC000168130857 562851272 /nfs/dbraw/zinc/85/12/72/562851272.db2.gz WCPJDRQPTLGHOD-JBACZVJFSA-N -1 3 506.621 2.996 1 0 KFAFHM N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1 ZINC000169321190 562856607 /nfs/dbraw/zinc/85/66/07/562856607.db2.gz ASLPAERTLARKQO-FMYROPPKSA-N -1 3 595.656 2.949 1 0 KFAFHM CNC(=O)c1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4)CC3)[C@@H](C(=O)[O-])C2)c(Cl)c1 ZINC000169344110 562861320 /nfs/dbraw/zinc/86/13/20/562861320.db2.gz CIRUTWSJCAALLH-OAQYLSRUSA-N -1 3 506.434 2.988 1 0 KFAFHM C[C@H](OC(C)(C)C)[C@H](NC(=O)[C@@H](N)CCCCNC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000195432844 562871854 /nfs/dbraw/zinc/87/18/54/562871854.db2.gz FGYNNLAYZOIOEC-QESAQDPVSA-N -1 3 550.697 2.509 1 0 KFAFHM NC(=O)n1cc(NC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cc(-c3nn[n-]n3)cc(Cl)c2F)c2ccccc21 ZINC000205054508 562874932 /nfs/dbraw/zinc/87/49/32/562874932.db2.gz NJTJVPXJSNCSSQ-ACJLOTCBSA-N -1 3 543.922 2.801 1 0 KFAFHM NC(=O)n1cc(NC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cc(-c3nnn[n-]3)cc(Cl)c2F)c2ccccc21 ZINC000205054508 562874931 /nfs/dbraw/zinc/87/49/31/562874931.db2.gz NJTJVPXJSNCSSQ-ACJLOTCBSA-N -1 3 543.922 2.801 1 0 KFAFHM COC(=O)[C@@H]1CCCN1C(=O)c1cccc(Nc2c(=O)c(=O)c2N[C@@H](c2ccc(C)o2)C2(C)COC2)c1[O-] ZINC000205458804 562875458 /nfs/dbraw/zinc/87/54/58/562875458.db2.gz SIUQYAWDXLUCLD-XDHUDOTRSA-N -1 3 523.542 2.601 1 0 KFAFHM CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@H](C(=O)[O-])Cc1ccc(cc1)OCc1cn2nn1)C1CCCCC1 ZINC000205765058 562875938 /nfs/dbraw/zinc/87/59/38/562875938.db2.gz NUSGTOGZUYGSQN-VEIWGLSFSA-N -1 3 778.911 2.678 1 0 KFAFHM COC(=O)[C@H]1CCCN1C(=O)c1cccc(Nc2c(=O)c(=O)c2N[C@@H](c2ccc(C)o2)C2(C)COC2)c1[O-] ZINC000207347519 562876720 /nfs/dbraw/zinc/87/67/20/562876720.db2.gz SIUQYAWDXLUCLD-OSPHWJPCSA-N -1 3 523.542 2.601 1 0 KFAFHM COC(=O)[C@H]1CCCN1C(=O)c1cccc(Nc2c(=O)c(=O)c2N[C@H](c2ccc(C)o2)C2(C)COC2)c1[O-] ZINC000207347564 562876739 /nfs/dbraw/zinc/87/67/39/562876739.db2.gz SIUQYAWDXLUCLD-MZNJEOGPSA-N -1 3 523.542 2.601 1 0 KFAFHM COC(=O)[C@@H]1CCCN1C(=O)c1cccc(Nc2c(=O)c(=O)c2N[C@H](c2ccc(C)o2)C2(C)COC2)c1[O-] ZINC000207347614 562876725 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Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(N3CCCN(C[C@H](N)C(=O)[O-])CC3)nc(N)n2)C(F)(F)F)n1 ZINC000653706023 562907797 /nfs/dbraw/zinc/90/77/97/562907797.db2.gz PLQLLJRXARTOCI-LAUBAEHRSA-N -1 3 568.988 2.813 1 0 KFAFHM COc1c([N-]S(C)(=O)=O)cc(C(C)(C)C)cc1NC(=O)C(=O)c1ccc(OCCNC(=O)CN)c2ccccc12 ZINC000653736003 562909696 /nfs/dbraw/zinc/90/96/96/562909696.db2.gz JHNZFRHHODDBIQ-UHFFFAOYSA-N -1 3 570.668 2.793 1 0 KFAFHM O=c1[n-]c(=O)n([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(NCC(F)(F)F)Oc3ccc(Cl)cc3)O2)cc1F ZINC000653747392 562910472 /nfs/dbraw/zinc/91/04/72/562910472.db2.gz DJPKVMBHUQIYEE-HJTPPVPUSA-N -1 3 517.756 2.745 1 0 KFAFHM O=c1[n-]c(=O)n([C@H]2C[C@H](O)[C@@H](CO[P@](=O)(NCC(F)(F)F)Oc3ccc(Cl)cc3)O2)cc1F ZINC000653747393 562910466 /nfs/dbraw/zinc/91/04/66/562910466.db2.gz DJPKVMBHUQIYEE-ZISDEGOCSA-N -1 3 517.756 2.745 1 0 KFAFHM Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(N3C[C@H]4C[C@@H](C3)N4C[C@H](N)C(=O)[O-])nc(N)n2)C(F)(F)F)n1 ZINC000653798102 562913172 /nfs/dbraw/zinc/91/31/72/562913172.db2.gz 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Cc1noc(C)c1S(=O)(=O)N(C)C[C@H]1Oc2ccc([N-]S(=O)(=O)c3ccc(F)cc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C ZINC000066166031 562714030 /nfs/dbraw/zinc/71/40/30/562714030.db2.gz HIURQNCYOGIUNQ-RJYGXOMWSA-N -1 3 624.713 2.772 3 0 KFAFHM COc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2c(C)noc2C)O3)cc1 ZINC000072123755 562724975 /nfs/dbraw/zinc/72/49/75/562724975.db2.gz GZSABBFULOZDPH-CUAXAMRHSA-N -1 3 636.749 2.642 3 0 KFAFHM CC(C)NC(=O)N(C)C[C@H]1Oc2ccc([N-]S(=O)(=O)c3ccc(F)cc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C ZINC000072134077 562727162 /nfs/dbraw/zinc/72/71/62/562727162.db2.gz HBVWWEKVCFETGQ-HOOSLVGPSA-N -1 3 550.653 2.896 3 0 KFAFHM