smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C/C(=C\Cn1oc(=O)[nH]c1=O)c1cccc(OCc2nc(-c3ccc(OC(F)(F)F)cc3)oc2C)c1 ZINC000001485002 561675933 /nfs/dbraw/zinc/67/59/33/561675933.db2.gz OSELYMVSMIJBCZ-GXDHUFHOSA-N 0 2 503.433 4.674 1 0 KJAFLN C[C@H](NC(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)c2ccccc2F)cc1 ZINC000001490840 561676263 /nfs/dbraw/zinc/67/62/63/561676263.db2.gz HCDXKFVDVPDYPB-ZDUSSCGKSA-N 0 2 549.951 4.884 1 0 KJAFLN CCOC(=O)c1sc(C(C)(C)c2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)nc1-c1ccccc1 ZINC000001547408 561677278 /nfs/dbraw/zinc/67/72/78/561677278.db2.gz AEOHTGCTFRVXSK-UHFFFAOYSA-N 0 2 531.421 4.854 1 0 KJAFLN O=c1c2cc(I)ccc2nc(-c2cccs2)n1-c1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000001663524 561679336 /nfs/dbraw/zinc/67/93/36/561679336.db2.gz FLAGAYDJLSVKJZ-UHFFFAOYSA-N 0 2 592.465 4.976 1 0 KJAFLN CCc1cc(Nc2cc(=O)n(CCCC[N@H+]3CCN(c4c(F)cc5c(=O)c(C(=O)[O-])cn(C6CC6)c5c4F)C[C@@H]3C)c(=O)[nH]2)ccc1C ZINC000003839186 561683859 /nfs/dbraw/zinc/68/38/59/561683859.db2.gz BSSRCWTVYSAQCP-NRFANRHFSA-N 0 2 662.738 4.768 1 0 in-vivo KJAFLN CCc1cc(Nc2cc(=O)n(CCCC[N@@H+]3CCN(c4c(F)cc5c(=O)c(C(=O)[O-])cn(C6CC6)c5c4F)C[C@@H]3C)c(=O)[nH]2)ccc1C ZINC000003839186 561683858 /nfs/dbraw/zinc/68/38/58/561683858.db2.gz BSSRCWTVYSAQCP-NRFANRHFSA-N 0 2 662.738 4.768 1 0 in-vivo KJAFLN CC(C)(C)C(=O)CN1c2ccccc2C(C2CCCCC2)=NN(CC(=O)Nc2cccc(-c3nc(=O)o[nH]3)c2)C1=O ZINC000003915913 561684892 /nfs/dbraw/zinc/68/48/92/561684892.db2.gz VLYZWOUEQOSDIN-UHFFFAOYSA-N 0 2 558.639 4.810 1 0 KJAFLN CCN(CC)c1nc(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)[O-])c(N(CC)S(=O)(=O)c2ccc(Cl)cc2)c[nH+]1 ZINC000003926613 561686780 /nfs/dbraw/zinc/68/67/80/561686780.db2.gz RIRGEYRNYCADRL-VWLOTQADSA-N 0 2 645.182 4.894 1 0 KJAFLN CCN(CC)c1nc(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)[O-])c(N(C)S(=O)(=O)c2ccc(Cl)cc2)c[nH+]1 ZINC000003926627 561686815 /nfs/dbraw/zinc/68/68/15/561686815.db2.gz KVRKLJMDOXHWKG-DEOSSOPVSA-N 0 2 631.155 4.504 1 0 KJAFLN CCCc1nc2c(cc(Br)cc2C)n1CCOc1ccc(C[C@@H]2SC(=O)NC2=O)cc1C(=O)OC ZINC000003940100 561689187 /nfs/dbraw/zinc/68/91/87/561689187.db2.gz OQMNGYMSUWNTIE-FQEVSTJZSA-N 0 2 560.470 4.819 1 0 KJAFLN COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(=O)[C@H](NC(=O)C(F)(F)F)c1ccccc1)CC2 ZINC000003946435 561690028 /nfs/dbraw/zinc/69/00/28/561690028.db2.gz RNOGLHJXHZYIMM-NBGIEHNGSA-N 0 2 602.631 4.985 1 0 KJAFLN O=C(N[C@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)N1CCN(c2ccccc2)CC1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 ZINC000003966493 561691741 /nfs/dbraw/zinc/69/17/41/561691741.db2.gz DTYAISJWGQJWJI-HHHXNRCGSA-N 0 2 726.470 4.867 1 0 KJAFLN COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(NCCO)nc1OCCOc1ncc(Br)cn1 ZINC000003986197 561692891 /nfs/dbraw/zinc/69/28/91/561692891.db2.gz RJOWILAUVKMHJM-UHFFFAOYSA-N 0 2 689.589 4.790 1 0 KJAFLN COc1ccc([C@H]2Oc3c(cccc3-c3c(=O)c4c(O)cc(O)cc4oc3-c3ccc(O)cc3)C(=O)[C@H]2O)cc1O ZINC000005853658 561699698 /nfs/dbraw/zinc/69/96/98/561699698.db2.gz LIXLQHZDLFCVIN-PQHLKRTFSA-N 0 2 554.507 4.635 1 0 KJAFLN COc1ccc([C@H]2Oc3c(cccc3-c3c(=O)c4c(O)cc(O)cc4oc3-c3ccc(O)cc3)C(=O)[C@@H]2O)cc1O ZINC000005853662 561699708 /nfs/dbraw/zinc/69/97/08/561699708.db2.gz LIXLQHZDLFCVIN-MFMCTBQISA-N 0 2 554.507 4.635 1 0 KJAFLN COc1ccc([C@@H]2Oc3c(cccc3-c3c(=O)c4c(O)cc(O)cc4oc3-c3ccc(O)cc3)C(=O)[C@H]2O)cc1O ZINC000005853664 561699679 /nfs/dbraw/zinc/69/96/79/561699679.db2.gz LIXLQHZDLFCVIN-DGPALRBDSA-N 0 2 554.507 4.635 1 0 KJAFLN Cc1ccc(-c2c(NS(=O)(=O)c3ccc(C(C)(C)CO)cc3)ncnc2OCCOc2ncc(Br)cn2)cc1 ZINC000008576535 561705669 /nfs/dbraw/zinc/70/56/69/561705669.db2.gz YAWNVAQKVARTGQ-UHFFFAOYSA-N 0 2 614.522 4.533 1 0 KJAFLN COc1ccc(-c2cccc(CNc3cccc[nH+]3)c2)cc1S(=O)(=O)N[C@@H](CC(=O)[O-])c1ccccc1 ZINC000013436766 561711963 /nfs/dbraw/zinc/71/19/63/561711963.db2.gz PJBPTAMFALUFDF-DEOSSOPVSA-N 0 2 517.607 4.864 1 0 KJAFLN COc1ccc(-c2cccc(CNc3cccc[nH+]3)c2)cc1S(=O)(=O)N[C@H](CC(=O)[O-])c1ccccc1 ZINC000013436769 561711985 /nfs/dbraw/zinc/71/19/85/561711985.db2.gz PJBPTAMFALUFDF-XMMPIXPASA-N 0 2 517.607 4.864 1 0 KJAFLN O=C([O-])C[C@H]1c2ccccc2C(=O)N(CC(=O)NCc2ccc(Nc3cccc[nH+]3)cc2)c2ccccc21 ZINC000013437673 561712064 /nfs/dbraw/zinc/71/20/64/561712064.db2.gz NHSGPGHNTBCFQQ-VWLOTQADSA-N 0 2 506.562 4.708 1 0 KJAFLN O=C([O-])C[C@@H]1c2ccccc2C(=O)N(CC(=O)NCc2ccc(Nc3cccc[nH+]3)cc2)c2ccccc21 ZINC000013437677 561712085 /nfs/dbraw/zinc/71/20/85/561712085.db2.gz NHSGPGHNTBCFQQ-RUZDIDTESA-N 0 2 506.562 4.708 1 0 KJAFLN COc1ccc(Cn2c[nH+]c3c2C[C@@H](C(=O)[O-])N(C(=O)CC(c2ccccc2)c2ccccc2)C3)cc1C ZINC000013446760 561713102 /nfs/dbraw/zinc/71/31/02/561713102.db2.gz VBYQEUUZPPTXCI-NDEPHWFRSA-N 0 2 509.606 4.809 1 0 KJAFLN COc1ccc(Cn2c[nH+]c3c2C[C@@H](C(=O)[O-])N(C(=O)[C@@H](Cc2ccccc2)c2ccccc2)C3)cc1C ZINC000013446766 561713294 /nfs/dbraw/zinc/71/32/94/561713294.db2.gz KUFZBSWHIJUJGB-LSYYVWMOSA-N 0 2 509.606 4.613 1 0 KJAFLN COc1ccc(Cn2c[nH+]c3c2C[C@@H](C(=O)[O-])N(C(=O)[C@H](Cc2ccccc2)c2ccccc2)C3)cc1C ZINC000013446769 561713285 /nfs/dbraw/zinc/71/32/85/561713285.db2.gz KUFZBSWHIJUJGB-NAKRPHOHSA-N 0 2 509.606 4.613 1 0 KJAFLN COc1ccc(Cn2c[nH+]c3c2C[C@@H](C(=O)[O-])N(C(=O)C(C)(c2ccccc2)c2ccccc2)C3)cc1C ZINC000013446771 561713276 /nfs/dbraw/zinc/71/32/76/561713276.db2.gz HESIIZMWXKAOSN-MHZLTWQESA-N 0 2 509.606 4.593 1 0 KJAFLN COc1ccc(Cn2c[nH+]c3c2C[C@@H](C(=O)[O-])N(C(=O)[C@H](c2ccccc2)C2CCCCC2)C3)cc1C ZINC000013446780 561713290 /nfs/dbraw/zinc/71/32/90/561713290.db2.gz RHKDZNQZAUQXLB-XTEPFMGCSA-N 0 2 501.627 4.950 1 0 KJAFLN COc1ccc(Cn2c[nH+]c3c2C[C@@H](C(=O)[O-])N(C(=O)[C@@H](c2ccccc2)C2CCCCC2)C3)cc1C ZINC000013446783 561713239 /nfs/dbraw/zinc/71/32/39/561713239.db2.gz RHKDZNQZAUQXLB-XCZPVHLTSA-N 0 2 501.627 4.950 1 0 KJAFLN CCc1cc(Cn2c[nH+]c3c2C[C@@H](C(=O)[O-])N(C(=O)C(c2ccccc2)c2ccccc2)C3)ccc1OC ZINC000013446908 561713235 /nfs/dbraw/zinc/71/32/35/561713235.db2.gz OGQPIZWRZNNTAQ-MHZLTWQESA-N 0 2 509.606 4.672 1 0 KJAFLN CNC(=O)C[N@H+]1CCC2=C(C1)c1c(OCC(=O)[O-])cc([C@@H](C)CCCc3ccc(F)cc3)cc1OC2(C)C ZINC000013455646 561713629 /nfs/dbraw/zinc/71/36/29/561713629.db2.gz XKOLIBBUGVTBIL-IBGZPJMESA-N 0 2 524.633 4.792 1 0 KJAFLN CNC(=O)C[N@@H+]1CCC2=C(C1)c1c(OCC(=O)[O-])cc([C@@H](C)CCCc3ccc(F)cc3)cc1OC2(C)C ZINC000013455646 561713627 /nfs/dbraw/zinc/71/36/27/561713627.db2.gz XKOLIBBUGVTBIL-IBGZPJMESA-N 0 2 524.633 4.792 1 0 KJAFLN CNC(=O)C[N@H+]1CCC2=C(C1)c1c(OCC(=O)[O-])cc([C@H](C)CCCc3ccc(F)cc3)cc1OC2(C)C ZINC000013455649 561713635 /nfs/dbraw/zinc/71/36/35/561713635.db2.gz XKOLIBBUGVTBIL-LJQANCHMSA-N 0 2 524.633 4.792 1 0 KJAFLN CNC(=O)C[N@@H+]1CCC2=C(C1)c1c(OCC(=O)[O-])cc([C@H](C)CCCc3ccc(F)cc3)cc1OC2(C)C ZINC000013455649 561713633 /nfs/dbraw/zinc/71/36/33/561713633.db2.gz XKOLIBBUGVTBIL-LJQANCHMSA-N 0 2 524.633 4.792 1 0 KJAFLN C/C(=C\Cn1oc(=O)[nH]c1=O)c1cccc(OCc2nc(-c3ccc(OCC(F)(F)F)cc3)oc2C)c1 ZINC000013558119 561719071 /nfs/dbraw/zinc/71/90/71/561719071.db2.gz DZAKQVRQMOFUND-XNTDXEJSSA-N 0 2 517.460 4.717 1 0 KJAFLN C/C(=C\Cn1oc(=O)[nH]c1=O)c1ccc(OCCc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)cc1 ZINC000013558125 561719143 /nfs/dbraw/zinc/71/91/43/561719143.db2.gz DTCVPDIPNHNHBR-RVDMUPIBSA-N 0 2 501.461 4.837 1 0 KJAFLN Cc1oc(-c2ccc(OC(F)(F)F)cc2)nc1COc1cccc([C@@H](C)CCn2oc(=O)[nH]c2=O)c1 ZINC000013558140 561719169 /nfs/dbraw/zinc/71/91/69/561719169.db2.gz DARZCBKMQNKBLP-AWEZNQCLSA-N 0 2 505.449 4.764 1 0 KJAFLN Cc1oc(-c2ccc(OC(F)(F)F)cc2)nc1COc1cccc([C@H](C)CCn2oc(=O)[nH]c2=O)c1 ZINC000013558141 561719219 /nfs/dbraw/zinc/71/92/19/561719219.db2.gz DARZCBKMQNKBLP-CQSZACIVSA-N 0 2 505.449 4.764 1 0 KJAFLN Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1COc1cccc([C@@]2(C)C[C@@H]2Cn2oc(=O)[nH]c2=O)c1 ZINC000013558149 561719227 /nfs/dbraw/zinc/71/92/27/561719227.db2.gz LNSFOGZCBFTNFB-HOYKHHGWSA-N 0 2 501.461 4.669 1 0 KJAFLN Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1COc1cccc([C@]2(C)C[C@@H]2Cn2oc(=O)[nH]c2=O)c1 ZINC000013558150 561719215 /nfs/dbraw/zinc/71/92/15/561719215.db2.gz LNSFOGZCBFTNFB-KOSHJBKYSA-N 0 2 501.461 4.669 1 0 KJAFLN Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1COc1cccc([C@@]2(C)C[C@H]2Cn2oc(=O)[nH]c2=O)c1 ZINC000013558151 561719158 /nfs/dbraw/zinc/71/91/58/561719158.db2.gz LNSFOGZCBFTNFB-MHECFPHRSA-N 0 2 501.461 4.669 1 0 KJAFLN Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1COc1cccc([C@]2(C)C[C@H]2Cn2oc(=O)[nH]c2=O)c1 ZINC000013558152 561719148 /nfs/dbraw/zinc/71/91/48/561719148.db2.gz LNSFOGZCBFTNFB-UUOWRZLLSA-N 0 2 501.461 4.669 1 0 KJAFLN COc1cc(OCc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)cc(/C(C)=C/Cn2oc(=O)[nH]c2=O)c1 ZINC000013558159 561719173 /nfs/dbraw/zinc/71/91/73/561719173.db2.gz WLVKJJMYKHHHSC-RIYZIHGNSA-N 0 2 517.460 4.803 1 0 KJAFLN CCCCC[C@]1([C@H](Oc2nc(C)cc(C)n2)C(=O)[O-])[NH2+]CC(=O)N(Cc2ccc(OC)cc2)c2ccccc21 ZINC000013561050 561719845 /nfs/dbraw/zinc/71/98/45/561719845.db2.gz AAKCZJIYTMOXJF-OFSOJUDTSA-N 0 2 532.641 4.546 1 0 KJAFLN C[C@H](O[C@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000013781979 561729592 /nfs/dbraw/zinc/72/95/92/561729592.db2.gz YOBMIXIISZAQGF-QTJFZDIUSA-N 0 2 516.442 4.813 1 0 KJAFLN CCCCc1[nH+]cc(CO)n1Cc1ccc(NC(=O)[C@H](Cc2ccccc2)n2cccc2C(=O)[O-])cc1 ZINC000013828000 561733138 /nfs/dbraw/zinc/73/31/38/561733138.db2.gz YBRDTIVVSUPIPT-SANMLTNESA-N 0 2 500.599 4.689 1 0 KJAFLN CCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncccc1NS(=O)(=O)C(F)(F)F ZINC000013832862 561733741 /nfs/dbraw/zinc/73/37/41/561733741.db2.gz JCIWYBSLBBKTQW-UHFFFAOYSA-N 0 2 517.537 4.607 1 0 KJAFLN Cc1ccc(-c2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2ncccn2)cc1 ZINC000013864286 561735258 /nfs/dbraw/zinc/73/52/58/561735258.db2.gz CSOLXVHPESVFGU-UHFFFAOYSA-N 0 2 519.627 4.798 1 0 KJAFLN CCCc1nc2c(cc(Br)cc2C)n1CCOc1ccc(C[C@H]2SC(=O)NC2=O)cc1C(=O)OC ZINC000014191865 561737547 /nfs/dbraw/zinc/73/75/47/561737547.db2.gz OQMNGYMSUWNTIE-HXUWFJFHSA-N 0 2 560.470 4.819 1 0 KJAFLN Nc1ccc(C[C@@H](C(=O)[O-])c2cn(CCC3CCN(C(=O)C(c4ccccc4)c4ccccc4)CC3)cn2)c[nH+]1 ZINC000014211241 561738069 /nfs/dbraw/zinc/73/80/69/561738069.db2.gz QSHQJXGGJAQMDN-HHHXNRCGSA-N 0 2 537.664 4.732 1 0 KJAFLN Nc1ccc(C[C@H](C(=O)[O-])c2cn(CCC3CCN(C(=O)C(c4ccccc4)c4ccccc4)CC3)cn2)c[nH+]1 ZINC000014211244 561738038 /nfs/dbraw/zinc/73/80/38/561738038.db2.gz QSHQJXGGJAQMDN-MHZLTWQESA-N 0 2 537.664 4.732 1 0 KJAFLN C/C=C(\C)C(=O)O[C@@H]1c2cc(OC)c(OC)c(OC)c2-c2c(cc3c(c2OC)OCO3)[C@H](O)[C@H](C)[C@@H]1C ZINC000014616567 291853584 /nfs/dbraw/zinc/85/35/84/291853584.db2.gz YREZDJJVCCDBTG-NRQYNQPASA-N 0 2 514.571 4.986 1 0 biogenic,in-vitro KJAFLN Nc1ccc2[nH]c(-c3cc(CC(=O)[O-])cc(-c4cccc(CNC(=O)Nc5cccnc5)c4)c3O)cc2[nH+]1 ZINC000014953833 561746765 /nfs/dbraw/zinc/74/67/65/561746765.db2.gz YCTVFDXRCVUNIW-UHFFFAOYSA-N 0 2 508.538 4.529 1 0 KJAFLN COc1cccc(S(=O)(=O)N(Cc2cccs2)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(F)c2C)c1 ZINC000016052445 561753878 /nfs/dbraw/zinc/75/38/78/561753878.db2.gz AXUYLLZCOSCKTG-URLMMPGGSA-N 0 2 582.719 4.797 1 0 in-vitro KJAFLN O=C1C[C@@H](c2ccc(C[C@H](NS(=O)(=O)c3cccc(F)c3)c3[nH]cc(CCCc4ccccc4)[nH+]3)cc2)S(=O)(=O)[N-]1 ZINC000016052602 561754063 /nfs/dbraw/zinc/75/40/63/561754063.db2.gz AYYVCIVIOZHWEO-SVBPBHIXSA-N 0 2 596.706 4.718 1 0 in-vitro KJAFLN COc1ccccc1Cc1c(CCCO)nc(-c2ncccn2)nc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1 ZINC000025994684 561764954 /nfs/dbraw/zinc/76/49/54/561764954.db2.gz NEOVBIIJKPUROI-UHFFFAOYSA-N 0 2 547.681 4.556 1 0 KJAFLN CSCC[C@H](NC(=O)c1cccc(C[N@@H+](Cc2cnc[nH]2)Cc2cccc3ccccc32)c1)C(=O)[O-] ZINC000026156316 561768245 /nfs/dbraw/zinc/76/82/45/561768245.db2.gz MYRBTMFPTMIADC-SANMLTNESA-N 0 2 502.640 4.701 1 0 KJAFLN CSCC[C@H](NC(=O)c1cccc(C[N@H+](Cc2cnc[nH]2)Cc2cccc3ccccc32)c1)C(=O)[O-] ZINC000026156316 561768243 /nfs/dbraw/zinc/76/82/43/561768243.db2.gz MYRBTMFPTMIADC-SANMLTNESA-N 0 2 502.640 4.701 1 0 KJAFLN CCCc1nc(C[NH+]2CCN(c3ccccc3)CC2)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000026288222 561780064 /nfs/dbraw/zinc/78/00/64/561780064.db2.gz JIICJTUCKWGCNY-UHFFFAOYSA-N 0 2 562.678 4.751 1 0 KJAFLN CCCc1[nH+]c(CN2CCN(c3ccccc3)CC2)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000026288222 561780063 /nfs/dbraw/zinc/78/00/63/561780063.db2.gz JIICJTUCKWGCNY-UHFFFAOYSA-N 0 2 562.678 4.751 1 0 KJAFLN CCCc1nc(C[NH+]2CCN(c3ccc(F)cc3)CC2)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000026290209 561780510 /nfs/dbraw/zinc/78/05/10/561780510.db2.gz ACGPVIZVKPAJFG-UHFFFAOYSA-N 0 2 580.668 4.891 1 0 KJAFLN CCCc1[nH+]c(CN2CCN(c3ccc(F)cc3)CC2)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000026290209 561780508 /nfs/dbraw/zinc/78/05/08/561780508.db2.gz ACGPVIZVKPAJFG-UHFFFAOYSA-N 0 2 580.668 4.891 1 0 KJAFLN CCCCc1[nH+]c(CN2CCN(c3ccccn3)CC2)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000026376780 561782248 /nfs/dbraw/zinc/78/22/48/561782248.db2.gz XMENXPSJCPMABE-UHFFFAOYSA-N 0 2 577.693 4.537 1 0 KJAFLN CCCc1nc(C[NH+]2CCN(c3ccccc3OC)CC2)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000026378315 561782818 /nfs/dbraw/zinc/78/28/18/561782818.db2.gz QQRSVXQWBZISDH-UHFFFAOYSA-N 0 2 592.704 4.760 1 0 KJAFLN CCCc1[nH+]c(CN2CCN(c3ccccc3OC)CC2)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000026378315 561782815 /nfs/dbraw/zinc/78/28/15/561782815.db2.gz QQRSVXQWBZISDH-UHFFFAOYSA-N 0 2 592.704 4.760 1 0 KJAFLN C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@@H](NC(=O)Cc1cc(=O)[nH]o1)c1ccccc1 ZINC000026573619 561798517 /nfs/dbraw/zinc/79/85/17/561798517.db2.gz PKBVDPGCTMEGDI-LCPBDYDYSA-N 0 2 639.753 4.930 1 0 KJAFLN CCCCc1nn(CCCN(C)C(=O)OCc2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000026575957 561799660 /nfs/dbraw/zinc/79/96/60/561799660.db2.gz WDGGVTPCTUENAR-UHFFFAOYSA-N 0 2 580.693 4.942 1 0 KJAFLN CCCCc1nn(CCCOC(=O)N(C)c2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000026575958 561799706 /nfs/dbraw/zinc/79/97/06/561799706.db2.gz ZWAXWUPHYATLOF-UHFFFAOYSA-N 0 2 566.666 4.946 1 0 KJAFLN Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)c2ncc(CCC(N)=O)s2)cc1 ZINC000026575968 561799713 /nfs/dbraw/zinc/79/97/13/561799713.db2.gz GZNPQWQVFBXOMQ-QHCPKHFHSA-N 0 2 507.660 4.960 1 0 KJAFLN C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@@H](NC(=O)CCNS(=O)(=O)C(F)(F)F)c1ccccc1 ZINC000026576566 561800492 /nfs/dbraw/zinc/80/04/92/561800492.db2.gz ZFPHKXNPMLFGIA-RYKRAMJASA-N 0 2 717.811 4.823 1 0 KJAFLN CCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1[nH+]cccc1C[N-]S(=O)(=O)C(F)(F)F ZINC000026650673 561808297 /nfs/dbraw/zinc/80/82/97/561808297.db2.gz PDKSOFCDQXAQSC-UHFFFAOYSA-N 0 2 545.591 4.675 1 0 KJAFLN CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/C(=O)n1ccc2ccccc21)CCC(N)=O ZINC000026668512 561811771 /nfs/dbraw/zinc/81/17/71/561811771.db2.gz ZMWGEBIZZDWASN-AOXXHNHHSA-N 0 2 665.791 4.657 1 0 KJAFLN COc1ccc(CN2c3ccccc3[C@]([C@H](Oc3nc(C)cc(C)n3)C(=O)[O-])(C3CCCCC3)[NH2+]CC2=O)cc1 ZINC000026670987 561812418 /nfs/dbraw/zinc/81/24/18/561812418.db2.gz PYYAHQASPOJSMT-MVSFAKPFSA-N 0 2 544.652 4.546 1 0 KJAFLN C[NH+]1CCN(Cc2cc(NC(=O)C[NH+]3CCCCC3)cc(Nc3ccnc4cc(Cl)ccc43)c2)CC1 ZINC000026671499 561812536 /nfs/dbraw/zinc/81/25/36/561812536.db2.gz UGMZPIVFTQSPMP-UHFFFAOYSA-N 0 2 507.082 4.804 1 0 KJAFLN O=C(O)c1cn(C2CC2)c2c(cc(F)c(N3CCN(c4ccc(Cl)cc4)CC3)c2OC(F)F)c1=O ZINC000026821030 561821145 /nfs/dbraw/zinc/82/11/45/561821145.db2.gz HGYSPPCRXSMABN-UHFFFAOYSA-N 0 2 507.896 4.755 1 0 KJAFLN Cc1cccc(NC(=O)N[C@H](COCc2ccccc2)C(=O)N2CCC[C@@H](C(=O)Nc3ccccc3)C2)c1 ZINC000026828430 561822399 /nfs/dbraw/zinc/82/23/99/561822399.db2.gz SZOATFVUUNFDAC-SHQCIBLASA-N 0 2 514.626 4.579 1 0 KJAFLN COc1ccc(Cn2c[nH+]c3c2C[C@@H](C(=O)[O-])N(C(=O)C(c2ccc(F)cc2)c2ccc(F)cc2)C3)cc1C ZINC000026961151 561829696 /nfs/dbraw/zinc/82/96/96/561829696.db2.gz AKTZFEQWOJSING-SANMLTNESA-N 0 2 531.559 4.697 1 0 KJAFLN O=C([O-])[C@@H]1Cc2c([nH+]cn2Cc2cccc(Br)c2)CN1C(=O)C(c1ccccc1)c1ccccc1 ZINC000026970680 561830312 /nfs/dbraw/zinc/83/03/12/561830312.db2.gz KIAJSJGDERYIQI-VWLOTQADSA-N 0 2 530.422 4.864 1 0 KJAFLN CC(C)(C)c1ccc(S(=O)(=O)Nc2ncnc(OCCOc3ncc(Br)cn3)c2-c2ccc(CO)cc2)cc1 ZINC000026992612 561832804 /nfs/dbraw/zinc/83/28/04/561832804.db2.gz SEHMLESYUZKZPX-UHFFFAOYSA-N 0 2 614.522 4.745 1 0 KJAFLN CSc1cnc(OCCOc2ncnc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2-c2ccco2)nc1 ZINC000026994701 561833113 /nfs/dbraw/zinc/83/31/13/561833113.db2.gz BLWJVNAITNJJCT-UHFFFAOYSA-N 0 2 541.655 4.805 1 0 KJAFLN CSc1cnc(OCCOc2ncnc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2-c2ccncc2)nc1 ZINC000027074148 561834011 /nfs/dbraw/zinc/83/40/11/561834011.db2.gz GACZLMXVTORVRP-UHFFFAOYSA-N 0 2 552.682 4.607 1 0 KJAFLN COc1cccc(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2cnccn2)c1 ZINC000027074893 561833988 /nfs/dbraw/zinc/83/39/88/561833988.db2.gz LWBRRLLPVKIVEG-UHFFFAOYSA-N 0 2 551.625 4.624 1 0 KJAFLN Cc1ccc(-c2c(NS(=O)(=O)c3ccc(I)cc3)ncnc2OCCOc2ncc(Br)cn2)cc1 ZINC000027075315 561834155 /nfs/dbraw/zinc/83/41/55/561834155.db2.gz UDYBTSZCOVECCP-UHFFFAOYSA-N 0 2 668.311 4.868 1 0 KJAFLN COc1cccc(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2ccncn2)c1 ZINC000027075322 561834150 /nfs/dbraw/zinc/83/41/50/561834150.db2.gz PKGLDMGJFAMNST-UHFFFAOYSA-N 0 2 551.625 4.624 1 0 KJAFLN COc1cccc(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCNc2ncccn2)c1 ZINC000027077981 561834483 /nfs/dbraw/zinc/83/44/83/561834483.db2.gz WHLDJNLKFWONEL-UHFFFAOYSA-N 0 2 550.641 4.657 1 0 KJAFLN COc1cccc(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2ncc(C)cn2)c1 ZINC000027078126 561834460 /nfs/dbraw/zinc/83/44/60/561834460.db2.gz QUBGRIQQMPKMDD-UHFFFAOYSA-N 0 2 565.652 4.932 1 0 KJAFLN CSc1cnc(OCCOc2ncnc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2-c2ccc3c(c2)OCO3)nc1 ZINC000027079512 561834746 /nfs/dbraw/zinc/83/47/46/561834746.db2.gz IDBCOUUHKGHMPQ-UHFFFAOYSA-N 0 2 595.703 4.940 1 0 KJAFLN COc1cccc(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2nccc(C)n2)c1 ZINC000027079527 561834719 /nfs/dbraw/zinc/83/47/19/561834719.db2.gz FYILNUZDAXWHCT-UHFFFAOYSA-N 0 2 565.652 4.932 1 0 KJAFLN COc1cccc(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2ncc(OC)cn2)c1 ZINC000027079535 561834730 /nfs/dbraw/zinc/83/47/30/561834730.db2.gz RTFQNQVCBCDGCX-UHFFFAOYSA-N 0 2 581.651 4.632 1 0 KJAFLN COc1cccc(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2ncccn2)c1 ZINC000027082187 561835295 /nfs/dbraw/zinc/83/52/95/561835295.db2.gz CVAAEKLPFPRDCE-UHFFFAOYSA-N 0 2 551.625 4.624 1 0 KJAFLN COc1cccc(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2cccnn2)c1 ZINC000027082236 561835299 /nfs/dbraw/zinc/83/52/99/561835299.db2.gz JVGCMYYGMIERPJ-UHFFFAOYSA-N 0 2 551.625 4.624 1 0 KJAFLN CSc1cnc(OCCOc2ncnc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2-c2ccc(CO)cc2)nc1 ZINC000027082381 561835442 /nfs/dbraw/zinc/83/54/42/561835442.db2.gz IEILUJOEUXJRSC-UHFFFAOYSA-N 0 2 581.720 4.704 1 0 KJAFLN COc1cnc(OCCOc2ncnc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2-c2ccc(C)cc2)nc1 ZINC000027082539 561835402 /nfs/dbraw/zinc/83/54/02/561835402.db2.gz AFDNMXWXTQCYFD-UHFFFAOYSA-N 0 2 549.653 4.807 1 0 KJAFLN COc1cccc(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2nccc(OC)n2)c1 ZINC000027086400 561836331 /nfs/dbraw/zinc/83/63/31/561836331.db2.gz JMOUZLFLPUISRB-UHFFFAOYSA-N 0 2 581.651 4.632 1 0 KJAFLN CCCCc1[nH+]cc(/C=C2\C(=O)N(CCCC)C(=O)N2Cc2csc(N)n2)n1Cc1ccc(C(=O)[O-])cc1 ZINC000027212239 561847473 /nfs/dbraw/zinc/84/74/73/561847473.db2.gz XLDPYCCVJVFDNB-LPYMAVHISA-N 0 2 536.658 4.616 1 0 KJAFLN C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@H](NC(=O)CCNS(=O)(=O)C(F)(F)F)c1ccccc1 ZINC000027527067 561866538 /nfs/dbraw/zinc/86/65/38/561866538.db2.gz ZFPHKXNPMLFGIA-SSVQIJOPSA-N 0 2 717.811 4.823 1 0 KJAFLN CC(C)(C)C(=O)OCOP(=O)(C[NH2+][C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)NCCC(=O)[O-])OCOC(=O)C(C)(C)C ZINC000027559605 561870312 /nfs/dbraw/zinc/87/03/12/561870312.db2.gz UZNVQFHDXXXIHN-VWLOTQADSA-N 0 2 634.663 4.723 1 0 KJAFLN CC(C)(C)C(=O)OCOP(=O)(C[NH2+][C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)NCCC(=O)[O-])OCOC(=O)C(C)(C)C ZINC000027559607 561870305 /nfs/dbraw/zinc/87/03/05/561870305.db2.gz UZNVQFHDXXXIHN-RUZDIDTESA-N 0 2 634.663 4.723 1 0 KJAFLN COc1ccc(C[C@@H]2SC(=O)NC2=O)cc1C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000027623917 561872934 /nfs/dbraw/zinc/87/29/34/561872934.db2.gz ODTULDRZQZPRFR-INIZCTEOSA-N 0 2 506.424 4.557 1 0 KJAFLN COc1ccc(C[C@H]2SC(=O)NC2=O)cc1C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000027623924 561872925 /nfs/dbraw/zinc/87/29/25/561872925.db2.gz ODTULDRZQZPRFR-MRXNPFEDSA-N 0 2 506.424 4.557 1 0 KJAFLN COc1ccccc1N1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2C(F)(F)F)CC1 ZINC000027857362 561886609 /nfs/dbraw/zinc/88/66/09/561886609.db2.gz HXPQPSHHHCFYRN-UHFFFAOYSA-N 0 2 505.468 4.528 1 0 KJAFLN COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(N(C)CCO)nc1OCCOc1ncc(Br)cn1 ZINC000027983868 561891923 /nfs/dbraw/zinc/89/19/23/561891923.db2.gz MBWVDUHYYPVIJE-UHFFFAOYSA-N 0 2 703.616 4.815 1 0 KJAFLN COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(N)nc1OCCOc1ncc(Br)cn1 ZINC000027984315 561892086 /nfs/dbraw/zinc/89/20/86/561892086.db2.gz OJTZYWBGXIEOJA-UHFFFAOYSA-N 0 2 645.536 4.968 1 0 KJAFLN Cc1cc(Cn2c[nH+]c3c2C[C@@H](C(=O)[O-])N(C(=O)C(c2ccccc2)c2ccccc2)C3)cc(I)c1O ZINC000028006315 561895594 /nfs/dbraw/zinc/89/55/94/561895594.db2.gz XUSUIFNUXREJGS-VWLOTQADSA-N 0 2 607.448 4.720 1 0 KJAFLN CCCc1cc2c(cc1OCc1ccsc1S(=O)(=O)Nc1onc(C)c1Br)OCO2 ZINC000028019555 561898112 /nfs/dbraw/zinc/89/81/12/561898112.db2.gz UYISEVBBWJGYIL-UHFFFAOYSA-N 0 2 515.407 4.868 1 0 KJAFLN CCS(=O)(=O)NCCCOc1nc(C2CC2)nc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1Oc1ccccc1OC ZINC000028087576 561899423 /nfs/dbraw/zinc/89/94/23/561899423.db2.gz GWVRRZASHHOARI-UHFFFAOYSA-N 0 2 618.778 4.961 1 0 KJAFLN CCS(=O)(=O)NCCOc1nc(C2CC2)nc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1Oc1ccccc1OC ZINC000028090196 561899843 /nfs/dbraw/zinc/89/98/43/561899843.db2.gz CHLXSJALJVYDID-UHFFFAOYSA-N 0 2 604.751 4.571 1 0 KJAFLN Cc1ccc(-c2c(NS(=O)(=O)c3ccc(Cl)cc3)ncnc2OCCOc2ncc(Br)cn2)cc1 ZINC000028105493 561902196 /nfs/dbraw/zinc/90/21/96/561902196.db2.gz UAJKFNZFRYXVSB-UHFFFAOYSA-N 0 2 576.860 4.917 1 0 KJAFLN COc1cccc(Oc2c(NCCOc3ncccn3)ncnc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1 ZINC000028110665 561903005 /nfs/dbraw/zinc/90/30/05/561903005.db2.gz JBEKJJLVSSCNMS-UHFFFAOYSA-N 0 2 550.641 4.657 1 0 KJAFLN CC(=O)Cc1sc(C(C)(C)c2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)nc1-c1ccccc1 ZINC000028116628 561903757 /nfs/dbraw/zinc/90/37/57/561903757.db2.gz VMMBVFVCZOAJBB-UHFFFAOYSA-N 0 2 515.422 4.809 1 0 KJAFLN O=C([O-])[C@@H]1C[C@@H](O)CN1c1cc(-c2ccc(Sc3ccc4c(c3)OCCO4)c(C(F)(F)F)c2)cc[nH+]1 ZINC000028353282 561915951 /nfs/dbraw/zinc/91/59/51/561915951.db2.gz JVFGBZRFEBWUBQ-APWZRJJASA-N 0 2 518.513 4.714 1 0 KJAFLN COC(=O)c1ccc(OC)c(NS(=O)(=O)c2ccc(-c3ccc(S(=O)(=O)Nc4cc(C(=O)OC)ccc4OC)cc3)cc2)c1 ZINC000028390169 561922103 /nfs/dbraw/zinc/92/21/03/561922103.db2.gz BYPNJLMUEMOBSW-UHFFFAOYSA-N 0 2 640.692 4.546 1 0 KJAFLN C[C@H](Cc1c[nH]c2c1cccc2OS(=O)(=O)c1ccc(C(=O)[O-])cc1)[NH2+]C[C@H](O)c1cccc(NS(=O)(=O)c2cccs2)c1 ZINC000028456205 561923713 /nfs/dbraw/zinc/92/37/13/561923713.db2.gz BSGXQRKXXHVKLG-BCHFMIIMSA-N 0 2 655.776 4.750 1 0 KJAFLN COc1ccc2c(c1)[nH+]ccc2O[C@@H]1C[C@@H](C(=O)CC2(C(=O)[O-])CC2)[C@H](C(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C2CCCCC2)C(C)C)C1 ZINC000028473069 561927249 /nfs/dbraw/zinc/92/72/49/561927249.db2.gz JKRPJZWXZDYYBT-OAOUVPOESA-N 0 2 649.785 4.636 1 0 KJAFLN COc1ccc2c(c1)[nH+]ccc2O[C@@H]1C[C@@H](C(=O)CC2(C(=O)[O-])CC2)[C@@H](C(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C2CCCCC2)C(C)C)C1 ZINC000028473072 561927269 /nfs/dbraw/zinc/92/72/69/561927269.db2.gz JKRPJZWXZDYYBT-PTWOFCCJSA-N 0 2 649.785 4.636 1 0 KJAFLN COc1ccc2[nH+]ccc(O[C@@H]3C[C@@H](C(=O)CC4(C(=O)[O-])CC4)[C@H](C(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C4CCCCC4)C(C)C)C3)c2c1 ZINC000028473294 561927357 /nfs/dbraw/zinc/92/73/57/561927357.db2.gz GXHRXYXHYRODJT-DDRZHCGMSA-N 0 2 649.785 4.636 1 0 KJAFLN COc1ccc2[nH+]ccc(O[C@@H]3C[C@@H](C(=O)CC4(C(=O)[O-])CC4)[C@@H](C(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C4CCCCC4)C(C)C)C3)c2c1 ZINC000028473297 561927353 /nfs/dbraw/zinc/92/73/53/561927353.db2.gz GXHRXYXHYRODJT-XIQSZWQHSA-N 0 2 649.785 4.636 1 0 KJAFLN CC(=O)N[C@H](C(=O)N[C@H](C(=O)[C@@H]1C[C@H](Oc2cc[nH+]c3ccccc32)C[C@H]1C(=O)CC1(C(=O)[O-])CC1)C(C)C)C1CCCCC1 ZINC000028475403 561927903 /nfs/dbraw/zinc/92/79/03/561927903.db2.gz QDTMICOCARHLRO-YKMRHESGSA-N 0 2 619.759 4.627 1 0 KJAFLN CC(=O)N[C@H](C(=O)N[C@H](C(=O)[C@H]1C[C@H](Oc2cc[nH+]c3ccccc32)C[C@H]1C(=O)CC1(C(=O)[O-])CC1)C(C)C)C1CCCCC1 ZINC000028475406 561927916 /nfs/dbraw/zinc/92/79/16/561927916.db2.gz QDTMICOCARHLRO-WPDQHLHMSA-N 0 2 619.759 4.627 1 0 KJAFLN O=C(O)c1cn(C2CC2)c2cc(N3CCN(c4nnc(SCc5ccccc5)s4)CC3)c(F)cc2c1=O ZINC000028527441 561932564 /nfs/dbraw/zinc/93/25/64/561932564.db2.gz JCRDYYDUZKRRIU-UHFFFAOYSA-N 0 2 537.642 4.644 1 0 KJAFLN O=S(=O)(NC1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)C(F)(F)F ZINC000028564296 561935606 /nfs/dbraw/zinc/93/56/06/561935606.db2.gz WDZVWDXOIGQJIO-UHFFFAOYSA-N 0 2 517.925 4.669 1 0 KJAFLN COc1cc2c(cc1OCCC[NH+]1CCC(CO[P@](=O)([O-])O)CC1)ncnc2Nc1ncc(CC(=O)Nc2cccc(F)c2)s1 ZINC000028568044 561937148 /nfs/dbraw/zinc/93/71/48/561937148.db2.gz DUEWDFCXICNZFY-UHFFFAOYSA-N 0 2 660.665 4.749 1 0 KJAFLN COc1cc2c(cc1OCCC[NH+]1CCC(CO[P@@](=O)([O-])O)CC1)ncnc2Nc1ncc(CC(=O)Nc2cccc(F)c2)s1 ZINC000028568044 561937147 /nfs/dbraw/zinc/93/71/47/561937147.db2.gz DUEWDFCXICNZFY-UHFFFAOYSA-N 0 2 660.665 4.749 1 0 KJAFLN CCc1cc(Nc2cc(=O)n(CCCC[NH+]3CCN(c4c(F)cc5c(=O)c(C(=O)[O-])cn(C6CC6)c5c4Cl)CC3)c(=O)[nH]2)ccc1C ZINC000028568581 561937443 /nfs/dbraw/zinc/93/74/43/561937443.db2.gz HVQYHBHHDFRZEM-UHFFFAOYSA-N 0 2 665.166 4.894 1 0 KJAFLN CCc1cc(Nc2cc(=O)n(CCCC[N@H+]3CCN(c4c(F)cc5c(=O)c(C(=O)[O-])cn(C6CC6)c5c4F)C[C@H]3C)c(=O)[nH]2)ccc1C ZINC000028568857 561937504 /nfs/dbraw/zinc/93/75/04/561937504.db2.gz BSSRCWTVYSAQCP-OAQYLSRUSA-N 0 2 662.738 4.768 1 0 KJAFLN CCc1cc(Nc2cc(=O)n(CCCC[N@@H+]3CCN(c4c(F)cc5c(=O)c(C(=O)[O-])cn(C6CC6)c5c4F)C[C@H]3C)c(=O)[nH]2)ccc1C ZINC000028568857 561937503 /nfs/dbraw/zinc/93/75/03/561937503.db2.gz BSSRCWTVYSAQCP-OAQYLSRUSA-N 0 2 662.738 4.768 1 0 KJAFLN CC(C)CCn1c2ccccc2[nH+]c1Cn1c2ccccc2n(Cc2ccccc2S(=O)(=O)[O-])c1=O ZINC000028570830 561939162 /nfs/dbraw/zinc/93/91/62/561939162.db2.gz BNFFOUOAWQSRSQ-UHFFFAOYSA-N 0 2 504.612 4.542 1 0 KJAFLN COC(=S)Nc1cc(NC(=S)OC)cc(C(=O)N(C)[C@@H](/C=C/C(=O)N[C@@H]2CCCCNC2=O)Cc2ccc(Cl)c(Cl)c2)c1 ZINC000028707018 561949940 /nfs/dbraw/zinc/94/99/40/561949940.db2.gz XGAOOBWGZNOYKC-FGFKIBNASA-N 0 2 666.653 4.704 1 0 KJAFLN Cc1noc(-c2ccc(Cl)cc2-c2ccc([C@@H](C)NC(=O)C3(NC(=O)C(F)(F)F)CC3)c(F)c2)n1 ZINC000028822401 561967000 /nfs/dbraw/zinc/96/70/00/561967000.db2.gz RGRZIBQGWGGRBB-LLVKDONJSA-N 0 2 510.875 4.893 1 0 KJAFLN Cc1nc(-c2ccc(Cl)cc2-c2ccc([C@@H](C)NC(=O)C3(NC(=O)C(F)(F)F)CC3)c(F)c2)no1 ZINC000028822402 561967013 /nfs/dbraw/zinc/96/70/13/561967013.db2.gz POJZISRDDSYGLT-LLVKDONJSA-N 0 2 510.875 4.893 1 0 KJAFLN COC(=O)c1c(Cl)cc(Cl)cc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1 ZINC000028822407 561967004 /nfs/dbraw/zinc/96/70/04/561967004.db2.gz CTTRNBSBIYRLLN-SNVBAGLBSA-N 0 2 521.294 4.974 1 0 KJAFLN CCOC(=O)c1c(Cl)cc(Cl)cc1-c1cnc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1 ZINC000028822454 561966975 /nfs/dbraw/zinc/96/69/75/561966975.db2.gz LVYWHMKNPZAGSS-SNVBAGLBSA-N 0 2 536.309 4.760 1 0 KJAFLN O=C(Nc1cc(Cl)ccc1F)c1cc(I)cc(I)c1O ZINC000028863537 561972295 /nfs/dbraw/zinc/97/22/95/561972295.db2.gz PSMAPTHBJHUKRP-UHFFFAOYSA-N 0 2 517.463 4.646 1 0 KJAFLN C[C@H](NS(=O)(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)c2ccccc2F)cc1 ZINC000028898325 561979509 /nfs/dbraw/zinc/97/95/09/561979509.db2.gz YVXGRBGGZCGCQZ-ZDUSSCGKSA-N 0 2 586.006 4.645 1 0 KJAFLN C[C@H](NS(=O)(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccc(C3CC3)cc2S(=O)(=O)c2ccccc2F)cc1 ZINC000028898516 561979516 /nfs/dbraw/zinc/97/95/16/561979516.db2.gz MIYHSWOLOIVKNM-HNNXBMFYSA-N 0 2 591.626 4.869 1 0 KJAFLN C[C@H](NS(=O)(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccc(NC3CC3)cc2S(=O)(=O)c2ccccc2F)cc1 ZINC000028898657 561979545 /nfs/dbraw/zinc/97/95/45/561979545.db2.gz VTJMJXFRSYOKKK-HNNXBMFYSA-N 0 2 606.641 4.566 1 0 KJAFLN C[C@H](NS(=O)(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)c2c(F)cccc2F)cc1 ZINC000028898670 561979535 /nfs/dbraw/zinc/97/95/35/561979535.db2.gz ZWRBQWNIYZAUOH-LBPRGKRZSA-N 0 2 603.996 4.784 1 0 KJAFLN CNc1cccc(F)c1S(=O)(=O)c1cc(Cl)ccc1S(=O)(=O)c1ccc([C@H](C)NS(=O)(=O)C(F)(F)F)cc1 ZINC000028898872 561979525 /nfs/dbraw/zinc/97/95/25/561979525.db2.gz ODUDHSGVPPLXOQ-ZDUSSCGKSA-N 0 2 615.048 4.687 1 0 KJAFLN C[C@H](NS(=O)(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)c2c(F)cccc2N(C)C)cc1 ZINC000028898882 561979474 /nfs/dbraw/zinc/97/94/74/561979474.db2.gz HDISCPHXDLSWKV-AWEZNQCLSA-N 0 2 629.075 4.711 1 0 KJAFLN Cc1cc(=O)oc2c1ccc1c2[C@@H](OC(=O)[C@@]23CC[C@@](C)(C(=O)O2)C3(C)C)[C@@H](OC(=O)[C@@]23CC[C@@](C)(C(=O)O2)C3(C)C)CC1 ZINC000028902481 561980162 /nfs/dbraw/zinc/98/01/62/561980162.db2.gz WIZOAPTYJRIXRS-HVGYWMTPSA-N 0 2 606.668 4.788 1 0 KJAFLN CCOCCC1(Oc2ccc(Oc3ccc(-c4nc5ccccc5[nH]4)cc3)cc2)C(=O)NC(=O)NC1=O ZINC000028960758 561984144 /nfs/dbraw/zinc/98/41/44/561984144.db2.gz NJLYIWVYOOAOGD-UHFFFAOYSA-N 0 2 500.511 4.773 1 0 KJAFLN CCOCCC1(Oc2ccc(Oc3ccc(-c4nc5cc(F)ccc5[nH]4)cc3)cc2)C(=O)NC(=O)NC1=O ZINC000028960813 561984084 /nfs/dbraw/zinc/98/40/84/561984084.db2.gz AYNZBUDTDWVQJH-UHFFFAOYSA-N 0 2 518.501 4.912 1 0 KJAFLN O=C1C[C@@H](c2ccc(C[C@@H](NS(=O)(=O)c3cccc(F)c3)c3[nH]cc(CCCc4ccccc4)[nH+]3)cc2)S(=O)(=O)[N-]1 ZINC000028978065 561987540 /nfs/dbraw/zinc/98/75/40/561987540.db2.gz AYYVCIVIOZHWEO-SXOMAYOGSA-N 0 2 596.706 4.718 1 0 KJAFLN O=C1C[C@H](c2ccc(C[C@H](NS(=O)(=O)c3cccc(F)c3)c3[nH]cc(CCCc4ccccc4)[nH+]3)cc2)S(=O)(=O)[N-]1 ZINC000028978072 561987587 /nfs/dbraw/zinc/98/75/87/561987587.db2.gz AYYVCIVIOZHWEO-RRPNLBNLSA-N 0 2 596.706 4.718 1 0 KJAFLN O=C1C[C@H](c2ccc(C[C@@H](NS(=O)(=O)c3cccc(F)c3)c3[nH]cc(CCCc4ccccc4)[nH+]3)cc2)S(=O)(=O)[N-]1 ZINC000028978078 561987563 /nfs/dbraw/zinc/98/75/63/561987563.db2.gz AYYVCIVIOZHWEO-KAYWLYCHSA-N 0 2 596.706 4.718 1 0 KJAFLN COC(=O)c1c(O)cccc1OCCCCc1c[nH]c([C@@H](Cc2ccc([C@@H]3CC(=O)[N-]S3(=O)=O)c(C)c2)NS(=O)(=O)c2cccc(F)c2)[nH+]1 ZINC000028978187 561987691 /nfs/dbraw/zinc/98/76/91/561987691.db2.gz ZYYILCFZQNKLOI-UHSQPCAPSA-N 0 2 714.794 4.745 1 0 KJAFLN COC(=O)c1c(O)cccc1OCCCCc1c[nH]c([C@H](Cc2ccc([C@@H]3CC(=O)[N-]S3(=O)=O)c(C)c2)NS(=O)(=O)c2cccc(F)c2)[nH+]1 ZINC000028978190 561987654 /nfs/dbraw/zinc/98/76/54/561987654.db2.gz ZYYILCFZQNKLOI-WNJJXGMVSA-N 0 2 714.794 4.745 1 0 KJAFLN COC(=O)c1c(O)cccc1OCCCCc1c[nH]c([C@@H](Cc2ccc([C@H]3CC(=O)[N-]S3(=O)=O)c(C)c2)NS(=O)(=O)c2cccc(F)c2)[nH+]1 ZINC000028978195 561987710 /nfs/dbraw/zinc/98/77/10/561987710.db2.gz ZYYILCFZQNKLOI-GGXMVOPNSA-N 0 2 714.794 4.745 1 0 KJAFLN COC(=O)c1c(O)cccc1OCCCCc1c[nH]c([C@H](Cc2ccc([C@H]3CC(=O)[N-]S3(=O)=O)c(C)c2)NS(=O)(=O)c2cccc(F)c2)[nH+]1 ZINC000028978198 561987646 /nfs/dbraw/zinc/98/76/46/561987646.db2.gz ZYYILCFZQNKLOI-LITSAYRRSA-N 0 2 714.794 4.745 1 0 KJAFLN CC[C@H](C)[C@H](NC(=O)[C@H]1CCCC[N@H+]1C)C(=O)N[C@H](CC(=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)CC(C)(C)C(=O)[O-])cs1)C(C)C ZINC000029042886 561991756 /nfs/dbraw/zinc/99/17/56/561991756.db2.gz CBHVASQOSBYYRT-DFONIFKESA-N 0 2 683.916 4.714 1 0 KJAFLN CC[C@H](C)[C@H](NC(=O)[C@H]1CCCC[N@@H+]1C)C(=O)N[C@H](CC(=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)CC(C)(C)C(=O)[O-])cs1)C(C)C ZINC000029042886 561991754 /nfs/dbraw/zinc/99/17/54/561991754.db2.gz CBHVASQOSBYYRT-DFONIFKESA-N 0 2 683.916 4.714 1 0 KJAFLN CCOc1c(Cl)cc(Cl)cc1-c1cnc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1 ZINC000029128555 562000946 /nfs/dbraw/zinc/00/09/46/562000946.db2.gz LPFDGODMHWRNHZ-SNVBAGLBSA-N 0 2 508.299 4.982 1 0 KJAFLN COc1cc([C@@H]2Oc3cc(-c4oc5c(CC=C(C)C)c(O)cc(O)c5c(=O)c4O)ccc3O[C@@H]2CO)ccc1O ZINC000029347951 562016657 /nfs/dbraw/zinc/01/66/57/562016657.db2.gz ORHIRULLMOEZSI-YWEHKCAJSA-N 0 2 548.544 4.673 1 0 KJAFLN COc1cc([C@H]2Oc3cc(-c4oc5c(CC=C(C)C)c(O)cc(O)c5c(=O)c4O)ccc3O[C@@H]2CO)ccc1O ZINC000029347954 562016596 /nfs/dbraw/zinc/01/65/96/562016596.db2.gz ORHIRULLMOEZSI-UFHPHHKVSA-N 0 2 548.544 4.673 1 0 KJAFLN COc1cc([C@@H]2Oc3cc(-c4oc5c(CC=C(C)C)c(O)cc(O)c5c(=O)c4O)ccc3O[C@H]2CO)ccc1O ZINC000029347957 562016667 /nfs/dbraw/zinc/01/66/67/562016667.db2.gz ORHIRULLMOEZSI-CUBQBAPOSA-N 0 2 548.544 4.673 1 0 KJAFLN COc1cc([C@H]2Oc3cc(-c4oc5c(CC=C(C)C)c(O)cc(O)c5c(=O)c4O)ccc3O[C@H]2CO)ccc1O ZINC000029347962 562016587 /nfs/dbraw/zinc/01/65/87/562016587.db2.gz ORHIRULLMOEZSI-RBJSKKJNSA-N 0 2 548.544 4.673 1 0 KJAFLN COc1cc([C@@H]2Oc3cc(-c4oc5cc(O)c(CC=C(C)C)c(O)c5c(=O)c4O)ccc3O[C@@H]2CO)ccc1O ZINC000029347966 562016661 /nfs/dbraw/zinc/01/66/61/562016661.db2.gz ABFAWGKLNUGEDB-GIGWZHCTSA-N 0 2 548.544 4.673 1 0 KJAFLN COc1cc([C@H]2Oc3cc(-c4oc5cc(O)c(CC=C(C)C)c(O)c5c(=O)c4O)ccc3O[C@@H]2CO)ccc1O ZINC000029347970 562016652 /nfs/dbraw/zinc/01/66/52/562016652.db2.gz ABFAWGKLNUGEDB-FUFSCUOVSA-N 0 2 548.544 4.673 1 0 KJAFLN COc1cc([C@@H]2Oc3cc(-c4oc5cc(O)c(CC=C(C)C)c(O)c5c(=O)c4O)ccc3O[C@H]2CO)ccc1O ZINC000029347974 562016604 /nfs/dbraw/zinc/01/66/04/562016604.db2.gz ABFAWGKLNUGEDB-OUTSHDOLSA-N 0 2 548.544 4.673 1 0 KJAFLN COc1cc([C@H]2Oc3cc(-c4oc5cc(O)c(CC=C(C)C)c(O)c5c(=O)c4O)ccc3O[C@H]2CO)ccc1O ZINC000029347978 562016611 /nfs/dbraw/zinc/01/66/11/562016611.db2.gz ABFAWGKLNUGEDB-PWUYWRBVSA-N 0 2 548.544 4.673 1 0 KJAFLN NC(=[NH2+])c1ccc2[nH]c(-c3cc(CCO[P@](=O)([O-])O)cc(Br)c3O)c(Cc3ccccc3)c2c1 ZINC000029482857 562027650 /nfs/dbraw/zinc/02/76/50/562027650.db2.gz ICGQEIJGXOAEKE-UHFFFAOYSA-N 0 2 544.342 4.830 1 0 KJAFLN NC(=[NH2+])c1ccc2[nH]c(-c3cc(CCO[P@@](=O)([O-])O)cc(Br)c3O)c(Cc3ccccc3)c2c1 ZINC000029482857 562027649 /nfs/dbraw/zinc/02/76/49/562027649.db2.gz ICGQEIJGXOAEKE-UHFFFAOYSA-N 0 2 544.342 4.830 1 0 KJAFLN Cc1oc(-c2ccc3ccccc3c2)nc1CCS(=O)(=O)c1ccc(C[C@@H]2SC(=O)NC2=O)cc1 ZINC000029489696 562029214 /nfs/dbraw/zinc/02/92/14/562029214.db2.gz CLAFREQRJLTFQQ-QHCPKHFHSA-N 0 2 506.605 4.714 1 0 KJAFLN Cc1oc(-c2ccc3ccccc3c2)nc1CCS(=O)(=O)c1ccc(C[C@H]2SC(=O)NC2=O)cc1 ZINC000029489699 562029239 /nfs/dbraw/zinc/02/92/39/562029239.db2.gz CLAFREQRJLTFQQ-HSZRJFAPSA-N 0 2 506.605 4.714 1 0 KJAFLN Cc1oc(-c2ccccc2)nc1CN(c1ccccc1)S(=O)(=O)c1ccc(C[C@@H]2SC(=O)NC2=O)cc1 ZINC000029547280 562030263 /nfs/dbraw/zinc/03/02/63/562030263.db2.gz NKWJNXHYYWBBFZ-DEOSSOPVSA-N 0 2 533.631 4.940 1 0 KJAFLN Cc1oc(-c2ccccc2)nc1CN(c1ccccc1)S(=O)(=O)c1ccc(C[C@H]2SC(=O)NC2=O)cc1 ZINC000029547287 562030232 /nfs/dbraw/zinc/03/02/32/562030232.db2.gz NKWJNXHYYWBBFZ-XMMPIXPASA-N 0 2 533.631 4.940 1 0 KJAFLN CCOC(=O)[C@@H](CC(C)C)NC(=O)CSc1nnc(COc2ccc(Cl)cc2)n1-c1ccccc1 ZINC000031905283 562036680 /nfs/dbraw/zinc/03/66/80/562036680.db2.gz GOEFRPYTTVKDQU-OAQYLSRUSA-N 0 2 517.051 4.686 1 0 KJAFLN CCCN(CC)c1nc(N[C@@H](Cc2ccc(OC(=O)N(C)C)cc2)C(=O)[O-])c(-c2ccccc2C)c[nH+]1 ZINC000034365319 562038882 /nfs/dbraw/zinc/03/88/82/562038882.db2.gz GERYTDGNULKRJC-DEOSSOPVSA-N 0 2 505.619 4.857 1 0 KJAFLN CCOCCC1(Oc2ccc(Oc3ccc(-c4nnc(-c5ccccc5)o4)cc3)cc2)C(=O)NC(=O)NC1=O ZINC000034802367 562041876 /nfs/dbraw/zinc/04/18/76/562041876.db2.gz PPZSDUZHUBNDCN-UHFFFAOYSA-N 0 2 528.521 4.946 1 0 KJAFLN CCOCCC1(Oc2ccc(Oc3ccc(-c4noc(-c5ccccc5)n4)cc3)cc2)C(=O)NC(=O)NC1=O ZINC000034802369 562041861 /nfs/dbraw/zinc/04/18/61/562041861.db2.gz ASJAUOVNUCTXEI-UHFFFAOYSA-N 0 2 528.521 4.946 1 0 KJAFLN CCOCCC1(Oc2ccc(Oc3ccc(-c4nc(-c5ccccn5)co4)cc3)cc2)C(=O)NC(=O)NC1=O ZINC000034802382 562041882 /nfs/dbraw/zinc/04/18/82/562041882.db2.gz FMEAQXZJDJBJJP-UHFFFAOYSA-N 0 2 528.521 4.946 1 0 KJAFLN CCOCCC1(Oc2ccc(Oc3ccc(-c4nc(-c5cccnc5)co4)cc3)cc2)C(=O)NC(=O)NC1=O ZINC000034802386 562041927 /nfs/dbraw/zinc/04/19/27/562041927.db2.gz YGXCAQDYOSTOFA-UHFFFAOYSA-N 0 2 528.521 4.946 1 0 KJAFLN CCOCCC1(Oc2ccc(Oc3ccc(-c4nc(-c5ccccc5)no4)cc3)cc2)C(=O)NC(=O)NC1=O ZINC000034802394 562041906 /nfs/dbraw/zinc/04/19/06/562041906.db2.gz AGWKHVSTJXNYET-UHFFFAOYSA-N 0 2 528.521 4.946 1 0 KJAFLN Cn1c2cc(C(=O)NCCOc3ccc(F)cc3)ccc2nc1C(F)(F)c1nc2c(cc(F)c(O)c2F)[nH]1 ZINC000034804710 562043156 /nfs/dbraw/zinc/04/31/56/562043156.db2.gz BWEGONJWHDCACZ-UHFFFAOYSA-N 0 2 531.441 4.521 1 0 KJAFLN Cn1c2cc(C(=O)NCCOc3ccc(F)cc3)ccc2nc1C(F)(F)c1nc2c([nH]1)c(F)cc(F)c2O ZINC000034804719 562043201 /nfs/dbraw/zinc/04/32/01/562043201.db2.gz AZAAQQVJVNFFDM-UHFFFAOYSA-N 0 2 531.441 4.521 1 0 KJAFLN Cn1c2cc(C(=O)NCCOc3ccc(F)cc3)ccc2nc1C(F)(F)c1nc2c([nH]1)c(O)c(F)cc2F ZINC000034804719 562043199 /nfs/dbraw/zinc/04/31/99/562043199.db2.gz AZAAQQVJVNFFDM-UHFFFAOYSA-N 0 2 531.441 4.521 1 0 KJAFLN CCOC(=O)c1c(Cl)cccc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1 ZINC000035090737 562044709 /nfs/dbraw/zinc/04/47/09/562044709.db2.gz JEVUFRSXVGVJII-GFCCVEGCSA-N 0 2 500.876 4.711 1 0 KJAFLN O=C(N[C@H](Cc1ccccc1)[C@H](O)CN1CCCCCCCCC/C=C\CCOC1=O)O[C@H]1CO[C@H]2OCC[C@@H]12 ZINC000038148669 581099791 /nfs/dbraw/zinc/09/97/91/581099791.db2.gz ALRIPXLHDVNKNQ-LGMVPJMQSA-N 0 2 558.716 4.966 1 0 KJAFLN Cc1ccccc1-c1c[nH+]c(N(C)CC(C)C)nc1N[C@@H](Cc1ccc(OC(=O)N(C)C)cc1)C(=O)[O-] ZINC000038405269 562071872 /nfs/dbraw/zinc/07/18/72/562071872.db2.gz QWYIHLODVGFLLG-DEOSSOPVSA-N 0 2 505.619 4.712 1 0 KJAFLN Cc1ccccc1-c1c[nH+]c(N(C)C2CCC2)nc1N[C@@H](Cc1ccc(OC(=O)N(C)C)cc1)C(=O)[O-] ZINC000038456199 562071980 /nfs/dbraw/zinc/07/19/80/562071980.db2.gz ZWANWXPMQCAYED-DEOSSOPVSA-N 0 2 503.603 4.609 1 0 KJAFLN Cn1c(C(=O)n2[nH]c(=O)c3cc(Br)ccc32)cc2cccc(S(=O)(=O)c3ccccc3)c21 ZINC000040835595 562080116 /nfs/dbraw/zinc/08/01/16/562080116.db2.gz JEDNMJISUZLCOF-UHFFFAOYSA-N 0 2 510.369 4.517 1 0 KJAFLN O=C([O-])[C@@]1(N(CCn2cc[nH+]c2)S(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C[C@H]1c1ccccc1 ZINC000040917559 562084141 /nfs/dbraw/zinc/08/41/41/562084141.db2.gz XECQSZJHRKQZRD-AHKZPQOWSA-N 0 2 522.026 4.905 1 0 KJAFLN Cn1c2cc(S(=O)(=O)CCCn3cccc3)c(O)cc2c2c1cc(-c1ccccc1Cl)c1c2C(=O)NC1=O ZINC000042888711 581095693 /nfs/dbraw/zinc/09/56/93/581095693.db2.gz GUZWUEBRADTPMC-UHFFFAOYSA-N 0 2 548.020 4.907 1 0 KJAFLN CCc1cc2c([nH+]c(NCCC(=O)[O-])nc2N2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)s1 ZINC000043132388 562646347 /nfs/dbraw/zinc/64/63/47/562646347.db2.gz JIPKQZYNJJHJGL-UHFFFAOYSA-N 0 2 515.639 4.770 1 0 KJAFLN O=S(=O)(NC[C@@H]1CCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12)C(F)(F)F ZINC000043154110 562646501 /nfs/dbraw/zinc/64/65/01/562646501.db2.gz VNUKGGMNIGEIQE-LCMPSIMXSA-N 0 2 559.962 4.535 1 0 KJAFLN CCc1cc(F)cc(C)c1C(=O)N[C@@H](Cc1ccc(N2CCC(CNc3cccc[nH+]3)CC2)cc1)C(=O)[O-] ZINC000043171704 562646611 /nfs/dbraw/zinc/64/66/11/562646611.db2.gz ZMCITDRAZLHOJT-SANMLTNESA-N 0 2 518.633 4.846 1 0 KJAFLN CCc1cc(F)cc(C)c1C(=O)N[C@H](Cc1ccc(N2CCC(CNc3cccc[nH+]3)CC2)cc1)C(=O)[O-] ZINC000043171707 562646624 /nfs/dbraw/zinc/64/66/24/562646624.db2.gz ZMCITDRAZLHOJT-AREMUKBSSA-N 0 2 518.633 4.846 1 0 KJAFLN CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4nnc(-c5ccccc5)c(-c5ccccc5)n4)CC3)cc21 ZINC000044352180 562655065 /nfs/dbraw/zinc/65/50/65/562655065.db2.gz QODFTAJVFGHEPG-UHFFFAOYSA-N 0 2 550.594 4.704 1 0 KJAFLN Cc1cc(CNC(=O)c2cc(-c3ccc(C(C)(C)C)cc3)n(CC[NH+]3CCOCC3)n2)ccc1OC(C)(C)C(=O)[O-] ZINC000044358478 562655321 /nfs/dbraw/zinc/65/53/21/562655321.db2.gz DXXVQQWYZBGCPX-UHFFFAOYSA-N 0 2 562.711 4.660 1 0 KJAFLN O=C([O-])C[C@@H](c1ccc2c(c1)OCO2)N1CCc2cc(Oc3cccc4c3[nH+]c3n4CCCN3)ccc2C1=O ZINC000044417273 562657061 /nfs/dbraw/zinc/65/70/61/562657061.db2.gz MLCFOKYQRPBDTP-QFIPXVFZSA-N 0 2 526.549 4.587 1 0 KJAFLN O=C([O-])C[C@H](c1ccc2c(c1)OCO2)N1CCc2cc(Oc3cccc4c3[nH+]c3n4CCCN3)ccc2C1=O ZINC000044417277 562657101 /nfs/dbraw/zinc/65/71/01/562657101.db2.gz MLCFOKYQRPBDTP-JOCHJYFZSA-N 0 2 526.549 4.587 1 0 KJAFLN O=C(c1cccc(S(=O)(=O)N2CCc3cc(Cl)ccc32)c1)n1[nH]c(=O)c2cc(Br)ccc21 ZINC000044418064 562657237 /nfs/dbraw/zinc/65/72/37/562657237.db2.gz IISYNLKOWMKGIM-UHFFFAOYSA-N 0 2 532.803 4.598 1 0 KJAFLN CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)/C=C/c4ccc(Cl)cc4Cl)CC3)cc21 ZINC000045298429 562660376 /nfs/dbraw/zinc/66/03/76/562660376.db2.gz GWZCJFGPSILTNV-GQCTYLIASA-N 0 2 518.372 4.528 1 0 KJAFLN CCc1cccc(C)c1C(=O)N[C@@H](Cc1ccc(N2CCC(CNc3cccc[nH+]3)CC2)cc1)C(=O)[O-] ZINC000045336758 562661390 /nfs/dbraw/zinc/66/13/90/562661390.db2.gz LPTIVJHXKJOFOH-SANMLTNESA-N 0 2 500.643 4.707 1 0 KJAFLN CCc1cccc(C)c1C(=O)N[C@H](Cc1ccc(N2CCC(CNc3cccc[nH+]3)CC2)cc1)C(=O)[O-] ZINC000045336760 562661397 /nfs/dbraw/zinc/66/13/97/562661397.db2.gz LPTIVJHXKJOFOH-AREMUKBSSA-N 0 2 500.643 4.707 1 0 KJAFLN Cc1cc(F)cc(C)c1C(=O)N[C@@H](Cc1ccc(N2CCC(CNc3cccc[nH+]3)CC2)cc1)C(=O)[O-] ZINC000045337493 562661457 /nfs/dbraw/zinc/66/14/57/562661457.db2.gz FSPLAXQMJPHBAM-VWLOTQADSA-N 0 2 504.606 4.592 1 0 KJAFLN Cc1cc(F)cc(C)c1C(=O)N[C@H](Cc1ccc(N2CCC(CNc3cccc[nH+]3)CC2)cc1)C(=O)[O-] ZINC000045337495 562661438 /nfs/dbraw/zinc/66/14/38/562661438.db2.gz FSPLAXQMJPHBAM-RUZDIDTESA-N 0 2 504.606 4.592 1 0 KJAFLN Cc1cc(C)c(C(=O)N[C@@H](Cc2ccc(N3CCC(CNc4cccc[nH+]4)CC3)cc2)C(=O)[O-])c(C)c1 ZINC000045353912 562661768 /nfs/dbraw/zinc/66/17/68/562661768.db2.gz QWDUETPFSXAGIR-SANMLTNESA-N 0 2 500.643 4.761 1 0 KJAFLN Cc1cc(C)c(C(=O)N[C@H](Cc2ccc(N3CCC(CNc4cccc[nH+]4)CC3)cc2)C(=O)[O-])c(C)c1 ZINC000045353915 562661825 /nfs/dbraw/zinc/66/18/25/562661825.db2.gz QWDUETPFSXAGIR-AREMUKBSSA-N 0 2 500.643 4.761 1 0 KJAFLN COc1ccc(N(C(=O)CN2C=CN(C3CCCCC3)C(=O)[C@H](Cc3ccccc3)C2=O)C(C)C)cc1 ZINC000045364101 562662002 /nfs/dbraw/zinc/66/20/02/562662002.db2.gz STKWHFCTVARGLF-HHHXNRCGSA-N 0 2 503.643 4.770 1 0 KJAFLN COc1ccc(N(C(=O)CN2C=CN(C3CCCCC3)C(=O)C(Cc3ccccc3)C2=O)C(C)C)cc1 ZINC000045364101 562662001 /nfs/dbraw/zinc/66/20/01/562662001.db2.gz STKWHFCTVARGLF-HHHXNRCGSA-N 0 2 503.643 4.770 1 0 KJAFLN COc1ccc(N(C(=O)CN2C=CN(C3CCCCC3)C(=O)[C@@H](Cc3ccccc3)C2=O)C(C)C)cc1 ZINC000045364104 562662016 /nfs/dbraw/zinc/66/20/16/562662016.db2.gz STKWHFCTVARGLF-MHZLTWQESA-N 0 2 503.643 4.770 1 0 KJAFLN COc1ccc(N(C(=O)CN2C=CN(C3CCCCC3)C(=O)C(Cc3ccccc3)C2=O)C(C)C)cc1 ZINC000045364104 562662015 /nfs/dbraw/zinc/66/20/15/562662015.db2.gz STKWHFCTVARGLF-MHZLTWQESA-N 0 2 503.643 4.770 1 0 KJAFLN CO/C(=C\c1cc(Br)c(O)c(Br)c1)C(=O)N/C=C/c1ccc(OC(C)=O)cc1 ZINC000045368647 562662167 /nfs/dbraw/zinc/66/21/67/562662167.db2.gz VGHIWOOZQQFBFN-DMEQQGFLSA-N 0 2 511.166 4.617 1 0 KJAFLN Cc1cn(Cc2cn3ccccc3[nH+]2)c2c1cc(F)cc2/C=C/C(=O)[N-]S(=O)(=O)c1ccc(F)c(F)c1 ZINC000049677841 562668398 /nfs/dbraw/zinc/66/83/98/562668398.db2.gz GORVHQOPMSYJLR-VMPITWQZSA-N 0 2 524.524 4.581 1 0 KJAFLN Cc1cn(Cc2cn3ccccc3[nH+]2)c2c1cc(F)cc2/C=C/C(=O)[N-]S(=O)(=O)c1cc(F)cc(F)c1 ZINC000049678110 562668475 /nfs/dbraw/zinc/66/84/75/562668475.db2.gz DBKCFFQIWNFRMN-AATRIKPKSA-N 0 2 524.524 4.581 1 0 KJAFLN COc1ccc2nc(NC(=O)[C@@H](CC3CCCC3)c3ccc(S(=O)(=O)NCc4cccnc4)cc3)sc2n1 ZINC000049710791 562671818 /nfs/dbraw/zinc/67/18/18/562671818.db2.gz VPAHKACDRIEKRM-QFIPXVFZSA-N 0 2 551.694 4.876 1 0 KJAFLN COc1ccc2nc(NC(=O)[C@H](CC3CCCC3)c3ccc(S(=O)(=O)NCc4cccnc4)cc3)sc2n1 ZINC000049710795 562671809 /nfs/dbraw/zinc/67/18/09/562671809.db2.gz VPAHKACDRIEKRM-JOCHJYFZSA-N 0 2 551.694 4.876 1 0 KJAFLN COc1cc([C@H]2Oc3cc(-c4oc5cc(OCC=C(C)C)cc(=O)c-5c(O)c4O)ccc3O[C@H]2CO)ccc1O ZINC000049745541 562673935 /nfs/dbraw/zinc/67/39/35/562673935.db2.gz UMHUIUBPLNPTMK-ABYGYWHVSA-N 0 2 548.544 4.804 1 0 KJAFLN COc1cc([C@@H]2Oc3cc(-c4oc5cc(OCC=C(C)C)cc(=O)c-5c(O)c4O)ccc3O[C@H]2CO)ccc1O ZINC000049745543 562673983 /nfs/dbraw/zinc/67/39/83/562673983.db2.gz UMHUIUBPLNPTMK-SVEHJYQDSA-N 0 2 548.544 4.804 1 0 KJAFLN COc1cc([C@H]2Oc3cc(-c4oc5cc(OCC=C(C)C)cc(=O)c-5c(O)c4O)ccc3O[C@@H]2CO)ccc1O ZINC000049745545 562673954 /nfs/dbraw/zinc/67/39/54/562673954.db2.gz UMHUIUBPLNPTMK-VAVYLYDRSA-N 0 2 548.544 4.804 1 0 KJAFLN COc1cc([C@@H]2Oc3cc(-c4oc5cc(OCC=C(C)C)cc(=O)c-5c(O)c4O)ccc3O[C@@H]2CO)ccc1O ZINC000049745547 562673978 /nfs/dbraw/zinc/67/39/78/562673978.db2.gz UMHUIUBPLNPTMK-IRPSRAIASA-N 0 2 548.544 4.804 1 0 KJAFLN COc1cc(C(=O)Nc2nonc2NCc2ccc(-c3cc(Cl)cc(F)c3-c3noc(C)n3)cc2F)on1 ZINC000049766797 562677204 /nfs/dbraw/zinc/67/72/04/562677204.db2.gz WEVILATZZMPFBJ-UHFFFAOYSA-N 0 2 543.874 4.888 1 0 KJAFLN O=S(=O)(CC(F)(F)F)NC[C@@H]1CCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12 ZINC000049777219 562679761 /nfs/dbraw/zinc/67/97/61/562679761.db2.gz XTUWPBJYLMIPRQ-PCMMCCAGSA-N 0 2 573.989 4.578 1 0 KJAFLN C[C@@H]1C[C@H]2O[C@@]3(C[C@@H]2C(C)(C)O)[C@H](O)[C@@]2(C)[C@@H]4CC[C@@H]5[C@]6(C[C@@]46C[C@@H](OC(=O)O)[C@]2(C)[C@@H]13)CC[C@H](O)C5(C)C ZINC000049777273 562679859 /nfs/dbraw/zinc/67/98/59/562679859.db2.gz QDQTUGOWMGACMO-LKNVOPGRSA-N 0 2 546.745 4.995 1 0 KJAFLN Cc1nc(C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c[nH+]2)C(=O)[O-])c(C)o1 ZINC000049777871 562680600 /nfs/dbraw/zinc/68/06/00/562680600.db2.gz WEMYVDFSUIDDDX-ZPGRZCPFSA-N 0 2 724.818 4.598 1 0 KJAFLN C[C@]([NH3+])(CO[P@](=O)([O-])O)C(=O)Nc1ccc(OCCc2ccc(-c3ccccc3)cc2)cc1C(F)(F)F ZINC000049780699 562682122 /nfs/dbraw/zinc/68/21/22/562682122.db2.gz YMBOZHBXRGFOHL-DEOSSOPVSA-N 0 2 538.459 4.759 1 0 KJAFLN C[C@]([NH3+])(CO[P@@](=O)([O-])O)C(=O)Nc1ccc(OCCc2ccc(-c3ccccc3)cc2)cc1C(F)(F)F ZINC000049780699 562682121 /nfs/dbraw/zinc/68/21/21/562682121.db2.gz YMBOZHBXRGFOHL-DEOSSOPVSA-N 0 2 538.459 4.759 1 0 KJAFLN C[C@]([NH3+])(CO[P@](=O)([O-])O)C(=O)Nc1ccc(OCCc2ccc(-c3ccccc3)cc2)c(Br)c1 ZINC000049781020 562682520 /nfs/dbraw/zinc/68/25/20/562682520.db2.gz UOLFBZYNLRKEKZ-DEOSSOPVSA-N 0 2 549.358 4.503 1 0 KJAFLN C[C@]([NH3+])(CO[P@@](=O)([O-])O)C(=O)Nc1ccc(OCCc2ccc(-c3ccccc3)cc2)c(Br)c1 ZINC000049781020 562682519 /nfs/dbraw/zinc/68/25/19/562682519.db2.gz UOLFBZYNLRKEKZ-DEOSSOPVSA-N 0 2 549.358 4.503 1 0 KJAFLN O=C(CCc1ccc(Cn2cccn2)cc1OCCc1ccc2ccccc2c1)NS(=O)(=O)c1cccnc1 ZINC000049783628 562683171 /nfs/dbraw/zinc/68/31/71/562683171.db2.gz ZIBNPXSFCSQQNQ-UHFFFAOYSA-N 0 2 540.645 4.539 1 0 KJAFLN Cc1cn(Cc2ccc3c(c2)OCCO3)c2c1cc(F)cc2-c1nnc(NS(=O)(=O)c2ccc(F)cc2)o1 ZINC000049793437 562684839 /nfs/dbraw/zinc/68/48/39/562684839.db2.gz QPSUYCCXWJVILO-UHFFFAOYSA-N 0 2 538.532 4.898 1 0 KJAFLN C[C@]([NH3+])(CO[P@](=O)([O-])O)C(=O)Nc1ccc(OCCc2ccc(-c3ccccc3)cc2)c(C(F)(F)F)c1 ZINC000049802611 562685826 /nfs/dbraw/zinc/68/58/26/562685826.db2.gz YRLWOUXQTIDPEK-DEOSSOPVSA-N 0 2 538.459 4.759 1 0 KJAFLN C[C@]([NH3+])(CO[P@@](=O)([O-])O)C(=O)Nc1ccc(OCCc2ccc(-c3ccccc3)cc2)c(C(F)(F)F)c1 ZINC000049802611 562685825 /nfs/dbraw/zinc/68/58/25/562685825.db2.gz YRLWOUXQTIDPEK-DEOSSOPVSA-N 0 2 538.459 4.759 1 0 KJAFLN O=C(c1cccc(S(=O)(=O)N2CCc3cc(Cl)ccc32)c1)n1[nH]c(=O)c2cc(C(F)(F)F)ccc21 ZINC000049877757 562690268 /nfs/dbraw/zinc/69/02/68/562690268.db2.gz ZKVGGIDMAKDKMG-UHFFFAOYSA-N 0 2 521.904 4.854 1 0 KJAFLN O=C(c1cccc(S(=O)(=O)N2CCc3cc(Cl)ccc32)c1)n1[nH]c(=O)c2ccc(Br)cc21 ZINC000049877760 562690279 /nfs/dbraw/zinc/69/02/79/562690279.db2.gz DAQBMKGTEDHHRG-UHFFFAOYSA-N 0 2 532.803 4.598 1 0 KJAFLN COc1cc(C(=O)OCc2cc(COC(=O)c3ccc(O)c(OC)c3)cc(COC(=O)c3ccc(O)c(OC)c3)c2)ccc1O ZINC000052956195 562696019 /nfs/dbraw/zinc/69/60/19/562696019.db2.gz SRTMPHPQVYKQHX-UHFFFAOYSA-N 0 2 618.591 4.900 1 0 KJAFLN C=C[C@@H]1C[C@]1(NC(=O)[C@H]1C[C@@H](Oc2cc[nH+]c3ccccc32)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NCCc1ccc(C(=O)[O-])cc1 ZINC000058534813 562698702 /nfs/dbraw/zinc/69/87/02/562698702.db2.gz PMIZDVKBNHXUSE-JUCOWNMBSA-N 0 2 727.859 4.641 1 0 KJAFLN COC(=O)N[C@H](C(=O)N[C@H](C)CCC[C@@H](CO)N(CCC(C)C)S(=O)(=O)c1ccc(N)cc1)C(c1ccccc1)c1ccccc1 ZINC000058548343 562699130 /nfs/dbraw/zinc/69/91/30/562699130.db2.gz GUJGFMZRYXDRBN-NBJCSOOUSA-N 0 2 652.858 4.898 1 0 KJAFLN CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C[C@H](OC(C)=O)[C@]2(C)[C@H]2CC[C@]3(C)C(=CC[C@H]3[C@@H]3CO[C@@H](O)C3)[C@]12C ZINC000058548587 562699100 /nfs/dbraw/zinc/69/91/00/562699100.db2.gz DENYEIJQEJNMOG-GJPXMCCVSA-N 0 2 516.675 4.599 1 0 KJAFLN O=C(CN1CCN(c2nnc(Cc3ccncc3)c3ccccc32)CC1)Nc1ccc(F)c(C(F)(F)F)c1 ZINC000058599201 562700795 /nfs/dbraw/zinc/70/07/95/562700795.db2.gz VMFCCFFNBJJSKR-UHFFFAOYSA-N 0 2 524.522 4.534 1 0 KJAFLN CCN(CC)c1nc(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)[O-])c(N(CC)C(=O)c2ccsc2)c[nH+]1 ZINC000060152398 562702568 /nfs/dbraw/zinc/70/25/68/562702568.db2.gz KGDZUGSBEBVXKQ-QHCPKHFHSA-N 0 2 580.711 4.753 1 0 KJAFLN CCN(CC)c1nc(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)[O-])c(N(CC)C(=O)c2cccs2)c[nH+]1 ZINC000060152416 562702572 /nfs/dbraw/zinc/70/25/72/562702572.db2.gz HUPHLMZTLJGDRG-QFIPXVFZSA-N 0 2 580.711 4.753 1 0 KJAFLN Cc1ccc(S(=O)(=O)Nc2nc(NCCc3ccccc3)nc3c2CN(Cc2ccccc2)CC3)cc1 ZINC000064512232 562706248 /nfs/dbraw/zinc/70/62/48/562706248.db2.gz NDRGPHAFOLTLRU-UHFFFAOYSA-N 0 2 513.667 4.799 1 0 KJAFLN C[C@@H](NS(=O)(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)c2ccccc2F)cc1 ZINC000064528044 562707245 /nfs/dbraw/zinc/70/72/45/562707245.db2.gz YVXGRBGGZCGCQZ-CYBMUJFWSA-N 0 2 586.006 4.645 1 0 KJAFLN Cc1ccccc1S(=O)(=O)Nc1nc(NCCc2ccccc2)nc2c1CN(Cc1ccccc1)CC2 ZINC000064528330 562707316 /nfs/dbraw/zinc/70/73/16/562707316.db2.gz CPLHXNCPKTZFBE-UHFFFAOYSA-N 0 2 513.667 4.799 1 0 KJAFLN Cc1cccc(S(=O)(=O)Nc2nc(NCCc3ccccc3)nc3c2CN(Cc2ccccc2)CC3)c1 ZINC000064528522 562707388 /nfs/dbraw/zinc/70/73/88/562707388.db2.gz SMEGAWMUAQCEBU-UHFFFAOYSA-N 0 2 513.667 4.799 1 0 KJAFLN COc1ccc(-c2c[nH]c3ncc(-c4cnc(N)c(NS(=O)(=O)c5ccc(F)cc5F)c4)cc32)cc1OC ZINC000064559666 562708438 /nfs/dbraw/zinc/70/84/38/562708438.db2.gz JGSUKBJQWGBWBF-UHFFFAOYSA-N 0 2 537.548 4.970 1 0 KJAFLN Cc1ccccc1-c1c[nH+]c(N2CCCCC2)nc1N[C@@H](Cc1ccc(OC(=O)N(C)C)cc1)C(=O)[O-] ZINC000066074198 562709712 /nfs/dbraw/zinc/70/97/12/562709712.db2.gz IDJNOPGNQQPHDH-DEOSSOPVSA-N 0 2 503.603 4.611 1 0 KJAFLN CC(=O)O[C@@H]1C=C[C@H](OCCCCCOc2cc(O)c3c(c2)occ(-c2ccc(O)cc2)c3=O)O[C@H]1C ZINC000066251649 562714544 /nfs/dbraw/zinc/71/45/44/562714544.db2.gz RRLHMJHRFMHVNM-BQVXCWBNSA-N 0 2 510.539 4.670 1 0 KJAFLN O=C1[C@@H](N2CC[C@H](c3cc(Cl)cc(Cl)c3)C2)CCN1c1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000068197222 562715887 /nfs/dbraw/zinc/71/58/87/562715887.db2.gz YGHCKDOMNUKAHH-BTYIYWSLSA-N 0 2 537.494 4.846 1 0 KJAFLN C[C@H](C(=O)[O-])c1ccc(NC(=O)c2cc3cc(Cl)ccc3[nH]2)c(NC(=O)c2nc3c(s2)C[N@@H+](C)CC3)c1 ZINC000071317006 562718076 /nfs/dbraw/zinc/71/80/76/562718076.db2.gz CZNUHTSLEUMQEY-ZDUSSCGKSA-N 0 2 538.029 4.958 1 0 KJAFLN C[C@H](C(=O)[O-])c1ccc(NC(=O)c2cc3cc(Cl)ccc3[nH]2)c(NC(=O)c2nc3c(s2)C[N@H+](C)CC3)c1 ZINC000071317006 562718075 /nfs/dbraw/zinc/71/80/75/562718075.db2.gz CZNUHTSLEUMQEY-ZDUSSCGKSA-N 0 2 538.029 4.958 1 0 KJAFLN C[C@@H](C(=O)[O-])c1ccc(NC(=O)c2cc3cc(Cl)ccc3[nH]2)c(NC(=O)c2nc3c(s2)C[N@@H+](C)CC3)c1 ZINC000071317007 562718072 /nfs/dbraw/zinc/71/80/72/562718072.db2.gz CZNUHTSLEUMQEY-CYBMUJFWSA-N 0 2 538.029 4.958 1 0 KJAFLN C[C@@H](C(=O)[O-])c1ccc(NC(=O)c2cc3cc(Cl)ccc3[nH]2)c(NC(=O)c2nc3c(s2)C[N@H+](C)CC3)c1 ZINC000071317007 562718071 /nfs/dbraw/zinc/71/80/71/562718071.db2.gz CZNUHTSLEUMQEY-CYBMUJFWSA-N 0 2 538.029 4.958 1 0 KJAFLN C[C@H](Oc1ccc(NC(=O)c2cc3cc(Cl)ccc3[nH]2)c(NC(=O)c2nc3c(s2)C[N@@H+](C)CC3)c1)C(=O)[O-] ZINC000071318969 562718698 /nfs/dbraw/zinc/71/86/98/562718698.db2.gz UNLGLTDNMFDEKW-ZDUSSCGKSA-N 0 2 554.028 4.622 1 0 KJAFLN C[C@H](Oc1ccc(NC(=O)c2cc3cc(Cl)ccc3[nH]2)c(NC(=O)c2nc3c(s2)C[N@H+](C)CC3)c1)C(=O)[O-] ZINC000071318969 562718697 /nfs/dbraw/zinc/71/86/97/562718697.db2.gz UNLGLTDNMFDEKW-ZDUSSCGKSA-N 0 2 554.028 4.622 1 0 KJAFLN C[C@@H](Oc1ccc(NC(=O)c2cc3cc(Cl)ccc3[nH]2)c(NC(=O)c2nc3c(s2)C[N@@H+](C)CC3)c1)C(=O)[O-] ZINC000071318970 562718712 /nfs/dbraw/zinc/71/87/12/562718712.db2.gz UNLGLTDNMFDEKW-CYBMUJFWSA-N 0 2 554.028 4.622 1 0 KJAFLN C[C@@H](Oc1ccc(NC(=O)c2cc3cc(Cl)ccc3[nH]2)c(NC(=O)c2nc3c(s2)C[N@H+](C)CC3)c1)C(=O)[O-] ZINC000071318970 562718711 /nfs/dbraw/zinc/71/87/11/562718711.db2.gz UNLGLTDNMFDEKW-CYBMUJFWSA-N 0 2 554.028 4.622 1 0 KJAFLN CC(C)c1ccc(NC(=O)c2cc(I)cc(I)c2O)cc1 ZINC000072108516 562721438 /nfs/dbraw/zinc/72/14/38/562721438.db2.gz BHQUCEYGVQQDGG-UHFFFAOYSA-N 0 2 507.109 4.977 1 0 KJAFLN COc1c(N2CCN(c3nnc(-c4ccccc4Cl)o3)[C@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c21 ZINC000072116778 562723186 /nfs/dbraw/zinc/72/31/86/562723186.db2.gz YVPUGASHAJNURO-CQSZACIVSA-N 0 2 553.978 4.601 1 0 KJAFLN COc1c(N2CCN(c3nnc(-c4ccccc4Cl)o3)[C@@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c21 ZINC000072116779 562723226 /nfs/dbraw/zinc/72/32/26/562723226.db2.gz YVPUGASHAJNURO-AWEZNQCLSA-N 0 2 553.978 4.601 1 0 KJAFLN Oc1c(Br)cc(/C=C2\c3cc(I)ccc3N[C@H]2O)cc1Br ZINC000072134201 562727229 /nfs/dbraw/zinc/72/72/29/562727229.db2.gz UFKSWYKDQZBJTH-GMLHSMKSSA-N 0 2 522.962 4.806 1 0 KJAFLN Oc1c(Br)cc(/C=C2/c3cc(I)ccc3N[C@H]2O)cc1Br ZINC000072134202 562727234 /nfs/dbraw/zinc/72/72/34/562727234.db2.gz UFKSWYKDQZBJTH-ICSVTGKESA-N 0 2 522.962 4.806 1 0 KJAFLN Oc1c(Br)cc(/C=C2\c3cc(I)ccc3N[C@@H]2O)cc1Br ZINC000072134203 562727271 /nfs/dbraw/zinc/72/72/71/562727271.db2.gz UFKSWYKDQZBJTH-RDJHCISDSA-N 0 2 522.962 4.806 1 0 KJAFLN Oc1c(Br)cc(/C=C2/c3cc(I)ccc3N[C@@H]2O)cc1Br ZINC000072134204 562727249 /nfs/dbraw/zinc/72/72/49/562727249.db2.gz UFKSWYKDQZBJTH-ITOFIOBYSA-N 0 2 522.962 4.806 1 0 KJAFLN CN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1CN(C(=O)N2CCN(S(C)(=O)=O)CC2)C[C@@H]1c1ccccc1 ZINC000072147703 562729824 /nfs/dbraw/zinc/72/98/24/562729824.db2.gz OODKXOYCJOQMHH-RPWUZVMVSA-N 0 2 648.670 4.625 1 0 KJAFLN O=C(O)c1cn(C2CC2)c2cc(N3CCN(S(=O)(=O)c4c(Cl)cc(Cl)cc4Cl)CC3)c(F)cc2c1=O ZINC000073140673 562733631 /nfs/dbraw/zinc/73/36/31/562733631.db2.gz RQUIBDGXPZUEEE-UHFFFAOYSA-N 0 2 574.845 4.645 1 0 KJAFLN CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)NC(=O)[C@@H](NC(=O)C(F)(F)F)CC3(C)C)ncc1Cl ZINC000073158631 562733945 /nfs/dbraw/zinc/73/39/45/562733945.db2.gz GGJPKPHOWZDYAP-SFHVURJKSA-N 0 2 593.969 4.783 1 0 KJAFLN CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)NC(=O)[C@H](NC(=O)C(F)(F)F)CC3(C)C)ncc1Cl ZINC000073158637 562733960 /nfs/dbraw/zinc/73/39/60/562733960.db2.gz GGJPKPHOWZDYAP-GOSISDBHSA-N 0 2 593.969 4.783 1 0 KJAFLN CC(C)[N@H+]1CCc2nc(C(=O)Nc3c(CNC(=O)c4ccc(Cl)s4)cccc3C(=O)[O-])sc2C1 ZINC000073163586 562734245 /nfs/dbraw/zinc/73/42/45/562734245.db2.gz ZVYPCTMPVSKYNX-UHFFFAOYSA-N 0 2 519.048 4.505 1 0 KJAFLN CC(C)[N@@H+]1CCc2nc(C(=O)Nc3c(CNC(=O)c4ccc(Cl)s4)cccc3C(=O)[O-])sc2C1 ZINC000073163586 562734244 /nfs/dbraw/zinc/73/42/44/562734244.db2.gz ZVYPCTMPVSKYNX-UHFFFAOYSA-N 0 2 519.048 4.505 1 0 KJAFLN CC(C)[N@H+]1CCc2nc(C(=O)Nc3cc(C(=O)[O-])ccc3CNC(=O)c3ccc(Cl)s3)sc2C1 ZINC000073163589 562734233 /nfs/dbraw/zinc/73/42/33/562734233.db2.gz HXZUGYQWJADKJA-UHFFFAOYSA-N 0 2 519.048 4.505 1 0 KJAFLN CC(C)[N@@H+]1CCc2nc(C(=O)Nc3cc(C(=O)[O-])ccc3CNC(=O)c3ccc(Cl)s3)sc2C1 ZINC000073163589 562734232 /nfs/dbraw/zinc/73/42/32/562734232.db2.gz HXZUGYQWJADKJA-UHFFFAOYSA-N 0 2 519.048 4.505 1 0 KJAFLN CC(C)[N@H+]1CCc2nc(C(=O)Nc3cc(C(=O)[O-])ccc3CCC(=O)Nc3ccc(F)cc3)sc2C1 ZINC000073166335 562734495 /nfs/dbraw/zinc/73/44/95/562734495.db2.gz UEIARMLOQWWNKU-UHFFFAOYSA-N 0 2 510.591 4.571 1 0 KJAFLN CC(C)[N@@H+]1CCc2nc(C(=O)Nc3cc(C(=O)[O-])ccc3CCC(=O)Nc3ccc(F)cc3)sc2C1 ZINC000073166335 562734494 /nfs/dbraw/zinc/73/44/94/562734494.db2.gz UEIARMLOQWWNKU-UHFFFAOYSA-N 0 2 510.591 4.571 1 0 KJAFLN CCCn1c2[nH]c(-c3cc(OCc4nc5cc(C(F)(F)F)cc(C(F)(F)F)c5[nH]4)no3)nc2c(=O)n(CCC)c1=O ZINC000073315788 562738069 /nfs/dbraw/zinc/73/80/69/562738069.db2.gz CGEMHBASDGRUSC-UHFFFAOYSA-N 0 2 585.465 4.854 1 0 KJAFLN COc1cc(=O)oc([C@@H]2[C@@H](c3ccc4c(c3)OCO4)[C@@H](c3ccc4c(c3)OCO4)[C@@H]2c2cc(OC)cc(=O)o2)c1 ZINC000082150675 562739875 /nfs/dbraw/zinc/73/98/75/562739875.db2.gz TVFKEDHLIOUCTR-LPOKLPNDSA-N 0 2 544.512 4.516 1 0 KJAFLN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(-c4cc5ccccc5[nH]4)cc3)cc2)no1 ZINC000082152145 562740023 /nfs/dbraw/zinc/74/00/23/562740023.db2.gz ZVLGSEPQHFCSCX-UHFFFAOYSA-N 0 2 502.552 4.950 1 0 KJAFLN COc1cc(Cl)c(C)cc1NC(=O)c1cc(I)cc(I)c1O ZINC000084375193 562742872 /nfs/dbraw/zinc/74/28/72/562742872.db2.gz MFSDOYGOCNUJEO-UHFFFAOYSA-N 0 2 543.526 4.824 1 0 KJAFLN O=C(Nc1cc(Br)c(O)c(Br)c1)C(=O)Nc1cc(Br)c(O)c(Br)c1 ZINC000084415179 562743060 /nfs/dbraw/zinc/74/30/60/562743060.db2.gz QIRSHWDRQURIFN-UHFFFAOYSA-N 0 2 587.844 4.725 1 0 KJAFLN O=C([O-])[C@@H]1CSc2c(-c3ccc4c(c3)OCO4)c(COc3cccc4ccccc43)c(C[NH+]3CCOCC3)c(=O)n21 ZINC000084652461 562746536 /nfs/dbraw/zinc/74/65/36/562746536.db2.gz KUOVUUHSYJOABH-DEOSSOPVSA-N 0 2 572.639 4.540 1 0 KJAFLN O=C([O-])[C@@H]1CSc2c(-c3cccs3)c(Cc3cccc4ccccc43)c(C[NH+]3CCOCC3)c(=O)n21 ZINC000084652462 562746513 /nfs/dbraw/zinc/74/65/13/562746513.db2.gz RECCTLRLFFSGKX-QHCPKHFHSA-N 0 2 518.660 4.884 1 0 KJAFLN CN(C)c1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)[O-])cc2)[nH+]1 ZINC000084654035 562747169 /nfs/dbraw/zinc/74/71/69/562747169.db2.gz FKASXWSDVMDKSE-NRFANRHFSA-N 0 2 502.398 4.502 1 0 KJAFLN CC(C)Cc1cc(-c2oc3cc(O)cc(OCCCO)c3c(=O)c2O)cc(Cc2cccc(O)c2)c1O ZINC000085569398 560069984 /nfs/dbraw/zinc/06/99/84/560069984.db2.gz IJACFJUABNBPAA-UHFFFAOYSA-N 0 2 506.551 4.833 1 0 biogenic,in-vitro KJAFLN CC(C)Cc1cc(-c2oc3cc(O)cc(O[C@H](CO)CCCO)c3c(=O)c2O)cc(Cc2ccccc2)c1O ZINC000085569400 560069979 /nfs/dbraw/zinc/06/99/79/560069979.db2.gz XPPUDRVTLBKZGZ-DEOSSOPVSA-N 0 2 534.605 4.878 1 0 biogenic,in-vitro KJAFLN C/C=C(\C)C(=O)O[C@@]1(C)Cc2ccccc2[C@@H](c2ccc(N)nc2)[C@]12Cc1cc3cc(C[C@H](CO)CCO)c(=O)oc3cc1O2 ZINC000085594638 291853583 /nfs/dbraw/zinc/85/35/83/291853583.db2.gz KGSLPHFVSHJECS-FIVCGZRGSA-N 0 2 610.707 4.634 1 0 biogenic,in-vitro KJAFLN CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)COC(=O)c1c(Cl)ccc(S(=O)(=O)CCN2CCOCC2)c1Cl ZINC000095548330 562759291 /nfs/dbraw/zinc/75/92/91/562759291.db2.gz COMUPCHDFVOQEG-KYJUHHDHSA-N 0 2 776.736 4.894 1 0 KJAFLN CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)COC(=O)c1c(Cl)ccc(S(=O)(=O)CCN2CCOCC2)c1Cl ZINC000095548331 562759315 /nfs/dbraw/zinc/75/93/15/562759315.db2.gz COMUPCHDFVOQEG-XZWHSSHBSA-N 0 2 776.736 4.894 1 0 KJAFLN CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)COC(=O)c1c(Cl)ccc(S(=O)(=O)CCN2CCOCC2)c1Cl ZINC000095548332 562759305 /nfs/dbraw/zinc/75/93/05/562759305.db2.gz COMUPCHDFVOQEG-IHLOFXLRSA-N 0 2 776.736 4.894 1 0 KJAFLN CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)COC(=O)c1c(Cl)ccc(S(=O)(=O)CCN2CCOCC2)c1Cl ZINC000095548333 562759301 /nfs/dbraw/zinc/75/93/01/562759301.db2.gz COMUPCHDFVOQEG-LOYHVIPDSA-N 0 2 776.736 4.894 1 0 KJAFLN COc1ccccc1Oc1c(NS(=O)(=O)CCc2ccccc2)nc(-c2ncccn2)nc1OCCOc1ncc(SC)cn1 ZINC000095552604 562760727 /nfs/dbraw/zinc/76/07/27/562760727.db2.gz JOBIZVVLDQEHKD-UHFFFAOYSA-N 0 2 647.739 4.689 1 0 KJAFLN COc1ccccc1Oc1c(NS(=O)(=O)NCc2ccccc2)nc(C2CC2)nc1OCCOc1ncc(Br)cn1 ZINC000095552854 562760828 /nfs/dbraw/zinc/76/08/28/562760828.db2.gz FFMVLDUPAMRSND-UHFFFAOYSA-N 0 2 643.520 4.612 1 0 KJAFLN COc1ccccc1Oc1c(NS(=O)(=O)CCc2ccccc2)nc(-c2ncccn2)nc1OCCOc1ncc(C(F)(F)F)cn1 ZINC000095554322 562761216 /nfs/dbraw/zinc/76/12/16/562761216.db2.gz BTPMMVWQHRCMQR-UHFFFAOYSA-N 0 2 669.642 4.986 1 0 KJAFLN COc1ccccc1Oc1c(NS(=O)(=O)Cc2ccccc2)nc(-c2ncccn2)nc1OCCOc1ncc(Br)cn1 ZINC000095554696 562761405 /nfs/dbraw/zinc/76/14/05/562761405.db2.gz CUPYKYWQFHCUJZ-UHFFFAOYSA-N 0 2 666.514 4.687 1 0 KJAFLN COc1ccccc1Oc1c(NS(=O)(=O)CCc2ccccc2)nc(-c2ncccn2)nc1OCCOc1ncc(Cl)cn1 ZINC000095554993 562761442 /nfs/dbraw/zinc/76/14/42/562761442.db2.gz RJXHHVXIVAHBHS-UHFFFAOYSA-N 0 2 636.090 4.620 1 0 KJAFLN COc1ccccc1Oc1c(NS(=O)(=O)CCc2ccccc2)nc(-c2ncccn2)nc1OCCOc1ncc(Br)cn1 ZINC000095555792 562761597 /nfs/dbraw/zinc/76/15/97/562761597.db2.gz DEOGRJUDPLWPSR-UHFFFAOYSA-N 0 2 680.541 4.729 1 0 KJAFLN COc1ccccc1Oc1c(NS(=O)(=O)CCc2ccccc2)nc(-c2ncccn2)nc1OCCOc1ncc(C2CC2)cn1 ZINC000095557554 562762135 /nfs/dbraw/zinc/76/21/35/562762135.db2.gz CFOMGVYXSNFELK-UHFFFAOYSA-N 0 2 641.710 4.844 1 0 KJAFLN Cn1cccc1CC(=O)N1CCC[C@H]1C(=O)Nc1ccc(/C=C/c2ccc(NC(=O)[C@@H]3CCCN3C(=O)Cc3cccn3C)cc2)cc1 ZINC000095560490 562763080 /nfs/dbraw/zinc/76/30/80/562763080.db2.gz MXPUVZWUVGSGRT-COKBWNLUSA-N 0 2 646.792 4.878 1 0 KJAFLN CN1C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2OC[C@@H]2O[C@@H](CC(=O)NCc3ccc(Cl)cc3)CC[C@H]21 ZINC000095570459 562768196 /nfs/dbraw/zinc/76/81/96/562768196.db2.gz LSSVSYLTDAPBIE-INOCPDNRSA-N 0 2 562.066 4.608 1 0 KJAFLN Cc1cc(S(=O)(=O)Nc2nncs2)c(F)cc1Oc1ccc(OC(F)(F)F)cc1-c1ccnnc1 ZINC000095580923 562772011 /nfs/dbraw/zinc/77/20/11/562772011.db2.gz CWOZYLNAEDNKCQ-UHFFFAOYSA-N 0 2 527.481 4.934 1 0 KJAFLN Nc1n[nH]cc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2ncns2)cc1Cl ZINC000095580941 562772023 /nfs/dbraw/zinc/77/20/23/562772023.db2.gz DMQSZULANKETQQ-UHFFFAOYSA-N 0 2 501.352 4.549 1 0 KJAFLN O=S(=O)(Nc1ncns1)c1cc(F)c(Oc2ccc(C(F)(F)F)cc2-c2cccnn2)cc1F ZINC000095581353 562772128 /nfs/dbraw/zinc/77/21/28/562772128.db2.gz YQSVOSCREIAXOI-UHFFFAOYSA-N 0 2 515.445 4.885 1 0 KJAFLN O=S(=O)(Nc1ncns1)c1cc(F)c(Oc2ccc(C(F)(F)F)cc2-c2cn[nH]c2)cc1F ZINC000095581447 562772193 /nfs/dbraw/zinc/77/21/93/562772193.db2.gz CMIIUVGAKGXSSX-UHFFFAOYSA-N 0 2 503.434 4.818 1 0 KJAFLN Cc1nsc(NS(=O)(=O)c2cc(Cl)c(Oc3ccc(Cl)cc3-c3c[nH]nc3N)cc2F)n1 ZINC000095581547 562772240 /nfs/dbraw/zinc/77/22/40/562772240.db2.gz UWEINAZLAWQWJQ-UHFFFAOYSA-N 0 2 515.379 4.858 1 0 KJAFLN O=S(=O)(Nc1ncns1)c1cc(F)c(Oc2ccc(C(F)(F)F)cc2-c2cc[nH]n2)cc1F ZINC000095582643 562772628 /nfs/dbraw/zinc/77/26/28/562772628.db2.gz VLZURVMHDQFWDF-UHFFFAOYSA-N 0 2 503.434 4.818 1 0 KJAFLN Nc1n[nH]cc1-c1cc(C(F)(F)F)ccc1Oc1cc(F)c(S(=O)(=O)Nc2nncs2)cc1Cl ZINC000095582698 562772702 /nfs/dbraw/zinc/77/27/02/562772702.db2.gz LRAAZMNBUIISTO-UHFFFAOYSA-N 0 2 534.904 4.915 1 0 KJAFLN Nc1nccc(-c2cc(F)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncc(Cl)s3)cc2F)n1 ZINC000095582800 562772745 /nfs/dbraw/zinc/77/27/45/562772745.db2.gz WZIIMOQTPCYUPZ-UHFFFAOYSA-N 0 2 513.910 4.846 1 0 KJAFLN Cn1nccc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2nncs2)cc1Cl ZINC000095582954 562772804 /nfs/dbraw/zinc/77/28/04/562772804.db2.gz ZPWWVFANUGXHSA-UHFFFAOYSA-N 0 2 500.364 4.978 1 0 KJAFLN C[NH+]1CC(n2nccc2-c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)[N-]c3ncccn3)cc2Cl)C1 ZINC000095583154 562772849 /nfs/dbraw/zinc/77/28/49/562772849.db2.gz JSXVGWIEIORPHX-UHFFFAOYSA-N 0 2 549.415 4.866 1 0 KJAFLN O=S(=O)([N-]c1nncs1)c1cc(F)c(Oc2ccc(Cl)cc2-c2ccnc(N3CC[NH2+]CC3)c2)cc1F ZINC000095583192 562772828 /nfs/dbraw/zinc/77/28/28/562772828.db2.gz HWWVSRRMMSKWFT-UHFFFAOYSA-N 0 2 565.027 4.534 1 0 KJAFLN O=S(=O)(Nc1ncns1)c1cc(F)c(Oc2ccc(C(F)(F)F)cc2-c2cnccn2)cc1F ZINC000095583469 562772931 /nfs/dbraw/zinc/77/29/31/562772931.db2.gz SXKGSSTZDSIEFP-UHFFFAOYSA-N 0 2 515.445 4.885 1 0 KJAFLN O=S(=O)(Nc1nncs1)c1cc(F)c(Oc2ccc(C(F)(F)F)cc2-c2ccnnc2)cc1F ZINC000095583571 562772979 /nfs/dbraw/zinc/77/29/79/562772979.db2.gz SWKDXCXNBAYNMY-UHFFFAOYSA-N 0 2 515.445 4.885 1 0 KJAFLN O=C(CC12CC3CC(CC(C3)C1)C2)N[C@H](CCC(=O)OCc1ccccc1)C(=O)N1CCN(Cc2ccccc2)CC1 ZINC000095583689 562772992 /nfs/dbraw/zinc/77/29/92/562772992.db2.gz SDBDAYOEIGNOSA-YOVYVZRISA-N 0 2 571.762 4.946 1 0 KJAFLN O=C(CC12CC3CC(CC(C3)C1)C2)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)N1CCN(Cc2ccccc2)CC1 ZINC000095583690 562773004 /nfs/dbraw/zinc/77/30/04/562773004.db2.gz SDBDAYOEIGNOSA-AVMHGUIPSA-N 0 2 571.762 4.946 1 0 KJAFLN O=C(NCCOc1ccc2sc(CNc3nncc(-c4c(Cl)cccc4Cl)n3)nc2c1)c1cc(=O)c(O)co1 ZINC000095583717 562773017 /nfs/dbraw/zinc/77/30/17/562773017.db2.gz XLOJXGLZDLENAS-UHFFFAOYSA-N 0 2 585.429 4.535 1 0 KJAFLN COc1ccccc1-n1c(=O)c2c(nc1SCC(=O)Nc1nc3ccc(Cl)cc3s1)CCS2 ZINC000095583722 562773002 /nfs/dbraw/zinc/77/30/02/562773002.db2.gz AFNJSYYJYICIIL-UHFFFAOYSA-N 0 2 517.057 4.883 1 0 KJAFLN O=S(=O)(Nc1ncns1)c1ccc(Oc2cc(C(F)(F)F)nn2-c2ccccc2F)c(F)c1 ZINC000095583809 562773053 /nfs/dbraw/zinc/77/30/53/562773053.db2.gz XLAPIDTWTNYFAL-UHFFFAOYSA-N 0 2 503.434 4.614 1 0 KJAFLN O=S(=O)(Nc1ncns1)c1ccc(Oc2ccc(OC(F)(F)F)cc2-c2cc[nH]n2)c(F)c1 ZINC000095583963 562773134 /nfs/dbraw/zinc/77/31/34/562773134.db2.gz SDLYONLHLGHFOC-UHFFFAOYSA-N 0 2 501.443 4.559 1 0 KJAFLN O=S(=O)(Nc1ncns1)c1ccc(Oc2cc(C(F)(F)F)nn2-c2cc(F)ccc2F)c(F)c1 ZINC000095584062 562773111 /nfs/dbraw/zinc/77/31/11/562773111.db2.gz OKNIITOBDMHOSS-UHFFFAOYSA-N 0 2 521.424 4.753 1 0 KJAFLN Nc1cccc(-c2cc(OC(F)(F)F)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)n1 ZINC000095584248 562773199 /nfs/dbraw/zinc/77/31/99/562773199.db2.gz PRHTXWKNYJHENF-UHFFFAOYSA-N 0 2 545.471 4.952 1 0 KJAFLN COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)c(Cl)c1)nn2Cc1cccc(CNC(=O)C(C)(C)O)c1 ZINC000095584293 562773192 /nfs/dbraw/zinc/77/31/92/562773192.db2.gz OMTFCKWAQKHVHB-UHFFFAOYSA-N 0 2 577.490 4.588 1 0 KJAFLN Cn1nccc1-c1cc(C(F)(F)F)ccc1Oc1cc(F)c(S(=O)(=O)Nc2ncns2)cc1F ZINC000095584557 562773294 /nfs/dbraw/zinc/77/32/94/562773294.db2.gz RMYFSXSZPOTRMN-UHFFFAOYSA-N 0 2 517.461 4.829 1 0 KJAFLN Nc1n[nH]cc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2nncs2)cc1Cl ZINC000095584853 562773378 /nfs/dbraw/zinc/77/33/78/562773378.db2.gz AYTDSVJCUZDJPW-UHFFFAOYSA-N 0 2 501.352 4.549 1 0 KJAFLN O=S(=O)(Nc1ncns1)c1cc(F)c(Oc2ccc(OC(F)(F)F)cc2-c2ccnnc2)cc1F ZINC000095585365 562773586 /nfs/dbraw/zinc/77/35/86/562773586.db2.gz RKUKRXUSOYNLHS-UHFFFAOYSA-N 0 2 531.444 4.765 1 0 KJAFLN Cn1nccc1-c1ccccc1Oc1ccc(S(=O)(=O)Nc2cscn2)cc1I ZINC000095585627 562773676 /nfs/dbraw/zinc/77/36/76/562773676.db2.gz RWGVKESCXKBATQ-UHFFFAOYSA-N 0 2 538.392 4.741 1 0 KJAFLN O=S(=O)(Nc1ncns1)c1cc(F)c(Oc2ccc(C(F)(F)F)cc2-c2ccnnc2)cc1F ZINC000095585683 562773672 /nfs/dbraw/zinc/77/36/72/562773672.db2.gz WSRGJWFMKIKICH-UHFFFAOYSA-N 0 2 515.445 4.885 1 0 KJAFLN CC(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2)c(-c2ccnc(NCCS(C)(=O)=O)n2)s1 ZINC000095585983 562773849 /nfs/dbraw/zinc/77/38/49/562773849.db2.gz BROBBTNGBMGVFY-UHFFFAOYSA-N 0 2 593.703 4.926 1 0 KJAFLN CC[C@H](C)[C@@H]1C(=O)O[C@H]1C(=O)N[C@H]1C[C@H]1C[C@@H](CCc1ccccc1)NC(=O)[C@H](C)NC(=O)c1ccc2ccccc2c1 ZINC000095586637 562774027 /nfs/dbraw/zinc/77/40/27/562774027.db2.gz FSOVGOMXHCXPCB-PABBUDNQSA-N 0 2 583.729 4.558 1 0 KJAFLN Cc1ccc(S(=O)(=O)N(C)C[C@@H]2OCCCC[C@H](C)Oc3ccc(NS(=O)(=O)c4cccs4)cc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1 ZINC000095602073 562779873 /nfs/dbraw/zinc/77/98/73/562779873.db2.gz HFWABMRXOKEYCK-PCEYSVKOSA-N 0 2 707.937 4.974 1 0 KJAFLN Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c1ccc(C)cc1)OCCCC[C@H](C)O2 ZINC000095602753 562780202 /nfs/dbraw/zinc/78/02/02/562780202.db2.gz KFWAEXWIPZBOTO-WQLOUEFUSA-N 0 2 720.911 4.517 1 0 KJAFLN CC(=O)OC1CC2(O)C(OCc3ccccc3)C3C4(OC(C)=O)COC4CC(OC(=O)Cn4ccc5ccccc54)C3(C)C(=O)C(OC(C)=O)C(=C1C)C2(C)C ZINC000095606701 562782321 /nfs/dbraw/zinc/78/23/21/562782321.db2.gz HTCMFRAEVIBTJL-IPZNUIKOSA-N 0 2 771.860 4.789 1 0 KJAFLN CC(=O)OC1CC2(O)C(OCc3ccccc3)C3C4(OC(C)=O)COC4CC(OC(=O)c4cnc5ccccc5c4)C3(C)C(=O)C(OC(C)=O)C(=C1C)C2(C)C ZINC000095614716 562786820 /nfs/dbraw/zinc/78/68/20/562786820.db2.gz HNMKQSGXQHIXKE-NVCFCFSYSA-N 0 2 769.844 4.996 1 0 KJAFLN O=C(Nc1ccc2c(O)cc(S(=O)(=O)Nc3cccc(-n4cnnn4)c3)cc2c1)Nc1ccc2c(O)cc(S(=O)(=O)Nc3cccc(-n4cnnn4)c3)cc2c1 ZINC000095615244 562787188 /nfs/dbraw/zinc/78/71/88/562787188.db2.gz PMSVUNCVEHPURI-UHFFFAOYSA-N 0 2 790.804 4.601 1 0 KJAFLN C[NH2+][C@@H](Cc1ccc(Oc2cc3cc(c2O)-c2cccc4c(c[nH]c42)C[C@@H]([NH3+])C(=O)N[C@H](c2cc(Cl)c(O)c(Cl)c2)C(=O)N[C@H]3C(=O)[O-])cc1)C(=O)[O-] ZINC000095615770 562787527 /nfs/dbraw/zinc/78/75/27/562787527.db2.gz SFNOGWYBCZUCDI-RGTFROLJSA-N 0 2 762.603 4.543 1 0 KJAFLN C/C=C(\C)C(=O)NCCCCNC(=O)[C@H]1[C@H](c2ccccc2)[C@]2(c3ccc(OC)cc3)Oc3cc(OC)cc(OC)c3[C@@]1(O)[C@@H]2OC(C)=O ZINC000095911787 291853571 /nfs/dbraw/zinc/85/35/71/291853571.db2.gz RZPYHZSHTFLHGJ-HIOPKGPFSA-N 0 2 672.775 4.512 1 0 biogenic,in-vitro KJAFLN CCc1cc2c(s1)n(Cc1ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc1)c(=O)n(CC(=O)c1ccc(OC)cc1F)c2=O ZINC000096169960 562790948 /nfs/dbraw/zinc/79/09/48/562790948.db2.gz GFFNNVTXYHZMSR-UHFFFAOYSA-N 0 2 612.639 4.876 1 0 KJAFLN CCc1cc2c(s1)n(Cc1ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc1F)c(=O)n(CC(=O)c1ccc(OC)cc1)c2=O ZINC000096169962 562790981 /nfs/dbraw/zinc/79/09/81/562790981.db2.gz GXQLVOMQUIUSHT-UHFFFAOYSA-N 0 2 612.639 4.876 1 0 KJAFLN CCc1cc2c(s1)n(Cc1ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc1)c(=O)n(CC(=O)c1nc3ccccc3n1C)c2=O ZINC000096169977 562790969 /nfs/dbraw/zinc/79/09/69/562790969.db2.gz LPOXFSOKZYFXPG-UHFFFAOYSA-N 0 2 618.675 4.615 1 0 KJAFLN CC(C)(C)[C@H](O)Cn1c(=O)c2cc(C3CC3)sc2n(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c1=O ZINC000096169979 562790925 /nfs/dbraw/zinc/79/09/25/562790925.db2.gz MWTALFMKVVWOCO-XMMPIXPASA-N 0 2 558.660 4.568 1 0 KJAFLN CCc1cc2c(s1)n(Cc1ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc1F)c(=O)n(C[C@H](O)c1ccc(OC)cc1)c2=O ZINC000096169985 562790994 /nfs/dbraw/zinc/79/09/94/562790994.db2.gz ZFLDKJDSQBCUEX-MHZLTWQESA-N 0 2 614.655 4.727 1 0 KJAFLN CC(C)(C)C(=O)Cn1c(=O)c2cc(C3CC3)sc2n(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c1=O ZINC000096169992 562791034 /nfs/dbraw/zinc/79/10/34/562791034.db2.gz PFILJUFPSYOJRO-UHFFFAOYSA-N 0 2 556.644 4.776 1 0 KJAFLN CCc1cc2c(s1)n(Cc1ccc(-c3cc(F)ccc3-c3nc(=O)o[nH]3)cc1)c(=O)n(CC(=O)c1ccc(OC)cc1)c2=O ZINC000096169997 562791025 /nfs/dbraw/zinc/79/10/25/562791025.db2.gz VXCLPEQCTVHDHX-UHFFFAOYSA-N 0 2 612.639 4.876 1 0 KJAFLN CCc1cc2c(s1)n(Cc1ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc1)c(=O)n(CC(=O)C1CCCCC1)c2=O ZINC000096169998 562791014 /nfs/dbraw/zinc/79/10/14/562791014.db2.gz IVXUEUCRVKGGFZ-UHFFFAOYSA-N 0 2 570.671 4.995 1 0 KJAFLN CCc1cc2c(s1)n(Cc1ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc1)c(=O)n(CC(=O)c1ccccc1)c2=O ZINC000096169999 562791003 /nfs/dbraw/zinc/79/10/03/562791003.db2.gz IBVFZXQMHCXGPF-UHFFFAOYSA-N 0 2 564.623 4.729 1 0 KJAFLN CCc1cc2c(s1)n(Cc1ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc1)c(=O)n(CC(=O)c1cccs1)c2=O ZINC000096170004 562790989 /nfs/dbraw/zinc/79/09/89/562790989.db2.gz DYQUTHANMIPNLI-UHFFFAOYSA-N 0 2 570.652 4.790 1 0 KJAFLN COc1ccc(-c2n[nH]c3c2[C@@H](c2ccccc2OCCO)N(c2nc4cc(OC)ccc4s2)C3=O)cc1 ZINC000096177125 562792368 /nfs/dbraw/zinc/79/23/68/562792368.db2.gz IYTYWVOUFWKUAK-AREMUKBSSA-N 0 2 528.590 4.825 1 0 KJAFLN COc1ccc(-c2n[nH]c3c2[C@@H](c2ccccc2OCCO)N(c2nc4ccc(OC)cc4s2)C3=O)cc1 ZINC000096177126 562792382 /nfs/dbraw/zinc/79/23/82/562792382.db2.gz UPKKEMWTPBCPJG-AREMUKBSSA-N 0 2 528.590 4.825 1 0 KJAFLN CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n(CC(C)(C)C)c2nc(C)nn21 ZINC000096178217 562792506 /nfs/dbraw/zinc/79/25/06/562792506.db2.gz BDKCPXPMEGDFEK-UHFFFAOYSA-N 0 2 512.614 4.799 1 0 KJAFLN CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n(Cc2ccc(F)cc2)c2ncnn21 ZINC000096178218 562792498 /nfs/dbraw/zinc/79/24/98/562792498.db2.gz OQELBAUWFHCSLJ-UHFFFAOYSA-N 0 2 536.567 4.632 1 0 KJAFLN CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n(Cc2ccc(F)cc2)c2nc(C)nn21 ZINC000096178219 562792521 /nfs/dbraw/zinc/79/25/21/562792521.db2.gz BKKCJJIPELGQME-UHFFFAOYSA-N 0 2 550.594 4.940 1 0 KJAFLN CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n(Cc2ccc(CC)nc2)c2nc(C)nn21 ZINC000096178220 562792525 /nfs/dbraw/zinc/79/25/25/562792525.db2.gz BYAKRUCOBXXWRE-UHFFFAOYSA-N 0 2 561.646 4.759 1 0 KJAFLN CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n(Cc2ccc(C(C)=O)cc2)c2ncnn21 ZINC000096178224 562792530 /nfs/dbraw/zinc/79/25/30/562792530.db2.gz XULNPMYWNNDBGY-UHFFFAOYSA-N 0 2 560.614 4.696 1 0 KJAFLN CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2F)c(=O)n(Cc2ccc(OC)cc2OC)c2ncnn21 ZINC000096178226 562792523 /nfs/dbraw/zinc/79/25/23/562792523.db2.gz ALLLHFRXGANKBS-UHFFFAOYSA-N 0 2 596.619 4.649 1 0 KJAFLN CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n(CC2(C)CC2)c2nc(C)nn21 ZINC000096178230 562792545 /nfs/dbraw/zinc/79/25/45/562792545.db2.gz JIDXEERWAWKOAA-UHFFFAOYSA-N 0 2 510.598 4.553 1 0 KJAFLN CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2F)c(=O)n(C2CCSCC2)c2nc(C)nn21 ZINC000096178239 562792602 /nfs/dbraw/zinc/79/26/02/562792602.db2.gz SCMJNQALJSOOGD-UHFFFAOYSA-N 0 2 560.655 4.960 1 0 KJAFLN CCCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n([C@@H]2CCOC(C)(C)C2)c2ncnn21 ZINC000096178252 562792554 /nfs/dbraw/zinc/79/25/54/562792554.db2.gz LLZQQLZVYFTVML-JOCHJYFZSA-N 0 2 554.651 4.965 1 0 KJAFLN CCCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n([C@H]2CCOC(C)(C)C2)c2ncnn21 ZINC000096178253 562792612 /nfs/dbraw/zinc/79/26/12/562792612.db2.gz LLZQQLZVYFTVML-QFIPXVFZSA-N 0 2 554.651 4.965 1 0 KJAFLN CCCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2F)c(=O)n(C2CCOCC2)c2nc(C)nn21 ZINC000096178254 562792562 /nfs/dbraw/zinc/79/25/62/562792562.db2.gz GVLIQIVLGVJMFI-UHFFFAOYSA-N 0 2 558.614 4.634 1 0 KJAFLN CCCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n(C2CCC(OC)CC2)c2ncnn21 ZINC000096178266 562792600 /nfs/dbraw/zinc/79/26/00/562792600.db2.gz DWTPNLGNPSAZTF-UHFFFAOYSA-N 0 2 554.651 4.965 1 0 KJAFLN CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n(C2CCC(OC)CC2)c2ncnn21 ZINC000096178268 562792572 /nfs/dbraw/zinc/79/25/72/562792572.db2.gz ORPJDQNJVCXPEH-UHFFFAOYSA-N 0 2 540.624 4.575 1 0 KJAFLN CCCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n([C@@H]2CCO[C@H](C)C2)c2ncnn21 ZINC000096178271 562792576 /nfs/dbraw/zinc/79/25/76/562792576.db2.gz FTOXBHNSFAJYQD-DENIHFKCSA-N 0 2 540.624 4.575 1 0 KJAFLN CCCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n([C@H]2CCO[C@H](C)C2)c2ncnn21 ZINC000096178272 562792598 /nfs/dbraw/zinc/79/25/98/562792598.db2.gz FTOXBHNSFAJYQD-KNQAVFIVSA-N 0 2 540.624 4.575 1 0 KJAFLN CCCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n([C@@H]2CCO[C@@H](C)C2)c2ncnn21 ZINC000096178273 562792592 /nfs/dbraw/zinc/79/25/92/562792592.db2.gz FTOXBHNSFAJYQD-SIKLNZKXSA-N 0 2 540.624 4.575 1 0 KJAFLN CCCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n([C@H]2CCO[C@@H](C)C2)c2ncnn21 ZINC000096178274 562792631 /nfs/dbraw/zinc/79/26/31/562792631.db2.gz FTOXBHNSFAJYQD-UGKGYDQZSA-N 0 2 540.624 4.575 1 0 KJAFLN CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n(C2CCC3(CC2)OCCCO3)c2ncnn21 ZINC000096178321 562792635 /nfs/dbraw/zinc/79/26/35/562792635.db2.gz QVQGECJQNMJCPQ-UHFFFAOYSA-N 0 2 582.661 4.693 1 0 KJAFLN CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n(C2CCC3(CC2)OC(=O)C(C)(C)O3)c2ncnn21 ZINC000096178323 562792660 /nfs/dbraw/zinc/79/26/60/562792660.db2.gz DILBTNRCKIFWLR-UHFFFAOYSA-N 0 2 610.671 4.608 1 0 KJAFLN CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n(C2CCC3(CC2)OCCO3)c2nc(C)nn21 ZINC000096178324 562792667 /nfs/dbraw/zinc/79/26/67/562792667.db2.gz UYRUONLGWLWXSU-UHFFFAOYSA-N 0 2 582.661 4.611 1 0 KJAFLN CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n(C2CCC(C(C)(C)O)CC2)c2ncnn21 ZINC000096178368 562792639 /nfs/dbraw/zinc/79/26/39/562792639.db2.gz HXWAPTSLHXUNKA-UHFFFAOYSA-N 0 2 568.678 4.947 1 0 KJAFLN CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n(C2CCC(OC[C@H](C)O)CC2)c2ccnn21 ZINC000096178377 562792688 /nfs/dbraw/zinc/79/26/88/562792688.db2.gz HJLVKXPZXWUDTP-ANYOXOOPSA-N 0 2 583.689 4.931 1 0 KJAFLN CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n(C2CCC(OC[C@@H](C)O)CC2)c2ccnn21 ZINC000096178378 562792684 /nfs/dbraw/zinc/79/26/84/562792684.db2.gz HJLVKXPZXWUDTP-BURHJUHKSA-N 0 2 583.689 4.931 1 0 KJAFLN CCN(CC)c1nc(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)[O-])c(N(CC)C(=O)NCc2ccccc2)c[nH+]1 ZINC000096273510 562794506 /nfs/dbraw/zinc/79/45/06/562794506.db2.gz JVVBWVZYFIVRCL-SANMLTNESA-N 0 2 603.724 4.761 1 0 KJAFLN CCN(CC)c1nc(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)[O-])c(N(CC)C(=O)NCCc2ccccc2)c[nH+]1 ZINC000096273511 562794508 /nfs/dbraw/zinc/79/45/08/562794508.db2.gz AWGJFTQNOSRFEP-MHZLTWQESA-N 0 2 617.751 4.804 1 0 KJAFLN CCN(CC)c1nc(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)[O-])c(N(CC)c2ccccn2)c[nH+]1 ZINC000096273517 562794557 /nfs/dbraw/zinc/79/45/57/562794557.db2.gz JXLQTKNDLMYWSD-QHCPKHFHSA-N 0 2 547.660 4.578 1 0 KJAFLN CCN(CC)c1nc(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)[O-])c(N(CC)C(=O)c2ccccc2F)c[nH+]1 ZINC000096273522 562794540 /nfs/dbraw/zinc/79/45/40/562794540.db2.gz LTQGACDEOSCTBA-VWLOTQADSA-N 0 2 592.672 4.831 1 0 KJAFLN CCN(CC)c1nc(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)[O-])c(N(CC)C(=O)c2cccc(F)c2)c[nH+]1 ZINC000096273525 562794538 /nfs/dbraw/zinc/79/45/38/562794538.db2.gz ROZGMDLHPFOJJF-VWLOTQADSA-N 0 2 592.672 4.831 1 0 KJAFLN CCN(CC)c1nc(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)[O-])c(N(CC)C(=O)c2ccc(F)cc2)c[nH+]1 ZINC000096273527 562794547 /nfs/dbraw/zinc/79/45/47/562794547.db2.gz DLBRECLYCZAQOF-VWLOTQADSA-N 0 2 592.672 4.831 1 0 KJAFLN CC(C)(C)OC(=O)N1C(NCc2ccc(C(=O)Nc3ccccc3N)cc2)=NC(=O)[C@H]1Cc1c[nH]c2ccccc12 ZINC000096273679 562794585 /nfs/dbraw/zinc/79/45/85/562794585.db2.gz AMDUCWJBYRMCNV-AREMUKBSSA-N 0 2 552.635 4.837 1 0 KJAFLN CC(C)(C)OC(=O)n1c(Cc2c[nH]c3ccccc23)c(O)[nH]c1=NCc1ccc(C(=O)Nc2ccccc2N)cc1 ZINC000096273679 562794584 /nfs/dbraw/zinc/79/45/84/562794584.db2.gz AMDUCWJBYRMCNV-AREMUKBSSA-N 0 2 552.635 4.837 1 0 KJAFLN CC(C)(C)OC(=O)N1C(NCc2ccc(C(=O)Nc3ccccc3N)cc2)=NC(=O)[C@@H]1Cc1c[nH]c2ccccc12 ZINC000096273680 562794622 /nfs/dbraw/zinc/79/46/22/562794622.db2.gz AMDUCWJBYRMCNV-SANMLTNESA-N 0 2 552.635 4.837 1 0 KJAFLN CC(C)(C)OC(=O)n1c(Cc2c[nH]c3ccccc23)c(O)[nH]c1=NCc1ccc(C(=O)Nc2ccccc2N)cc1 ZINC000096273680 562794621 /nfs/dbraw/zinc/79/46/21/562794621.db2.gz AMDUCWJBYRMCNV-SANMLTNESA-N 0 2 552.635 4.837 1 0 KJAFLN CCN(CC)c1nc(N[C@@H](Cc2ccc(OC(=O)N(C)C)cc2)C(=O)[O-])c(N(C(C)C)S(=O)(=O)c2ccc(Cl)cc2)c[nH+]1 ZINC000096907669 562799170 /nfs/dbraw/zinc/79/91/70/562799170.db2.gz BBTTXCPSXDESDD-DEOSSOPVSA-N 0 2 633.171 4.748 1 0 KJAFLN CCN(CC)c1nc(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)[O-])c(N(CC)S(=O)(=O)c2ccc(F)cc2F)c[nH+]1 ZINC000096908254 562799356 /nfs/dbraw/zinc/79/93/56/562799356.db2.gz RJRDNJUHSQTHIV-DEOSSOPVSA-N 0 2 646.717 4.519 1 0 KJAFLN Cn1cc(-c2ccc(C(F)(F)F)cc2-c2ccnn2C)c2ccc(S(=O)(=O)Nc3ncns3)cc21 ZINC000096921725 562801503 /nfs/dbraw/zinc/80/15/03/562801503.db2.gz JOZYIPJFVAJONN-UHFFFAOYSA-N 0 2 518.546 4.917 1 0 KJAFLN Cn1cc(-c2ccc(C(F)(F)F)cc2-c2cc[nH]n2)c2ccc(S(=O)(=O)Nc3ncns3)cc21 ZINC000096921728 562801532 /nfs/dbraw/zinc/80/15/32/562801532.db2.gz YYRBFUWOMPFRFY-UHFFFAOYSA-N 0 2 504.519 4.907 1 0 KJAFLN CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4ccc(NC(=S)NCc5ccccc5)cc4F)CC3)cc21 ZINC000096921848 562801566 /nfs/dbraw/zinc/80/15/66/562801566.db2.gz JNIKAMGWVYNBJW-UHFFFAOYSA-N 0 2 577.657 4.811 1 0 KJAFLN CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4ccc(NC(=O)NCc5ccccc5)cc4F)CC3)cc21 ZINC000096921849 562801575 /nfs/dbraw/zinc/80/15/75/562801575.db2.gz GCLNQSMYGPFVMY-UHFFFAOYSA-N 0 2 561.589 4.646 1 0 KJAFLN Nc1[nH+]cnc2c1c(-c1nc3ccc([N-]S(=O)(=O)c4c(F)cccc4F)cc3[nH]1)cn2C1CCCC1 ZINC000096928066 562802768 /nfs/dbraw/zinc/80/27/68/562802768.db2.gz DJCDHWXQLRMRTB-UHFFFAOYSA-N 0 2 509.542 4.751 1 0 KJAFLN COc1ccc(S(=O)(=O)Nc2cnc(OC3CCN(c4ccccc4)CC3)c(Cl)c2)c(OC)c1 ZINC000096934776 562803985 /nfs/dbraw/zinc/80/39/85/562803985.db2.gz FDSXIKAYJSIQIL-UHFFFAOYSA-N 0 2 504.008 4.601 1 0 KJAFLN COc1cc(NS(=O)(=O)c2ccc(Nc3ccnc4cc(C(F)(F)F)ccc43)cc2)nc(OC)n1 ZINC000096935010 562803995 /nfs/dbraw/zinc/80/39/95/562803995.db2.gz OMUGLAXNAKNRCY-UHFFFAOYSA-N 0 2 505.478 4.605 1 0 KJAFLN COc1ncnc([N-]S(=O)(=O)c2ccc(Nc3cc[nH+]c4cc(C(F)(F)F)ccc34)cc2)c1OC ZINC000096935011 562804015 /nfs/dbraw/zinc/80/40/15/562804015.db2.gz AZYFJIVGZGYVSR-UHFFFAOYSA-N 0 2 505.478 4.605 1 0 KJAFLN CCCc1nc2c(cc(C(=O)NCC[NH+]3CCOCC3)cc2C)n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000096935312 562804079 /nfs/dbraw/zinc/80/40/79/562804079.db2.gz KMSJMALTKMNVCA-UHFFFAOYSA-N 0 2 540.664 4.773 1 0 KJAFLN CCCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n([C@@H]2C[C@@H](C)O[C@@H](C)C2)c2ncnn21 ZINC000100638552 562807184 /nfs/dbraw/zinc/80/71/84/562807184.db2.gz ITPVLKMMBRJIQE-JHDGKUDLSA-N 0 2 554.651 4.963 1 0 KJAFLN CCCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n([C@H]2C[C@@H](C)O[C@@H](C)C2)c2ncnn21 ZINC000100638553 562807191 /nfs/dbraw/zinc/80/71/91/562807191.db2.gz ITPVLKMMBRJIQE-NPHXMPSESA-N 0 2 554.651 4.963 1 0 KJAFLN CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n([C@H]2CC[C@@H](OCC(C)(C)O)CC2)c2ncnn21 ZINC000100638578 562807189 /nfs/dbraw/zinc/80/71/89/562807189.db2.gz AFZGGVPKOZGSRB-RQNOJGIXSA-N 0 2 598.704 4.716 1 0 KJAFLN CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n([C@H]2CC[C@@H](Oc3ccon3)CC2)c2ncnn21 ZINC000100638677 562807221 /nfs/dbraw/zinc/80/72/21/562807221.db2.gz IPOQWKDEGVCCKW-YHBQERECSA-N 0 2 593.644 4.995 1 0 KJAFLN CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n([C@H]2CC[C@H](Oc3ccon3)CC2)c2ncnn21 ZINC000100638679 562807212 /nfs/dbraw/zinc/80/72/12/562807212.db2.gz IPOQWKDEGVCCKW-ZRZAMGCNSA-N 0 2 593.644 4.995 1 0 KJAFLN CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n([C@H]2CC[C@H](OCC(C)(C)O)CC2)c2ncnn21 ZINC000100638751 562807233 /nfs/dbraw/zinc/80/72/33/562807233.db2.gz AFZGGVPKOZGSRB-PSWAGMNNSA-N 0 2 598.704 4.716 1 0 KJAFLN CS(=O)(=O)c1ccc2c(O)c(-c3ccccc3)c(=O)n(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c2c1 ZINC000100779004 562807865 /nfs/dbraw/zinc/80/78/65/562807865.db2.gz KGDHXMCWBKOSBL-UHFFFAOYSA-N 0 2 549.612 4.673 1 0 KJAFLN CC(C)CCn1c2ccc(NC(=O)c3ccccc3)cc2c(O)c(C2=NS(=O)(=O)c3ccccc3N2)c1=O ZINC000101036402 562808860 /nfs/dbraw/zinc/80/88/60/562808860.db2.gz NLKDDQGZSNCDMJ-UHFFFAOYSA-N 0 2 530.606 4.567 1 0 KJAFLN CC(C)CCn1c2ccc(OCc3ccccc3)cc2c(O)c(C2=NS(=O)(=O)c3ccccc3N2)c1=O ZINC000101077838 562809028 /nfs/dbraw/zinc/80/90/28/562809028.db2.gz PSQQUSCSHUIBGT-UHFFFAOYSA-N 0 2 517.607 4.893 1 0 KJAFLN O=C(Nn1c(O)cc(=O)n(C2CCCCC2)c1=S)c1ccc(N2C(=O)c3ccccc3NC23CCCCC3)cc1 ZINC000102080005 562812705 /nfs/dbraw/zinc/81/27/05/562812705.db2.gz BABMDKRRACZCNH-UHFFFAOYSA-N 0 2 559.692 4.743 1 0 KJAFLN O=C(Nn1c(=O)cc(O)n(C2CCCCC2)c1=S)c1ccc(N2C(=O)c3ccccc3NC23CCCCC3)cc1 ZINC000102080005 562812704 /nfs/dbraw/zinc/81/27/04/562812704.db2.gz BABMDKRRACZCNH-UHFFFAOYSA-N 0 2 559.692 4.743 1 0 KJAFLN CCCNC(=S)NS(=O)(=O)c1ccc(N2N=C(c3ccc(Oc4ccccc4)cc3)CCC2=O)cc1 ZINC000103168330 562814691 /nfs/dbraw/zinc/81/46/91/562814691.db2.gz MRRLBFCMBFUDMR-UHFFFAOYSA-N 0 2 522.652 4.573 1 0 KJAFLN CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4nnc(SCC(=O)c5ccc(Cl)cc5)s4)CC3)cc21 ZINC000103177321 562815105 /nfs/dbraw/zinc/81/51/05/562815105.db2.gz FVCWDPLXAGSSNG-UHFFFAOYSA-N 0 2 588.086 4.665 1 0 KJAFLN O=C(O)c1cn(C2CC2)c2cc(N3CCN(c4nnc(SCC(=O)c5ccc(Cl)cc5)s4)CC3)c(F)cc2c1=O ZINC000103185774 562815388 /nfs/dbraw/zinc/81/53/88/562815388.db2.gz UYTSXMHQGFNRAF-UHFFFAOYSA-N 0 2 600.097 4.980 1 0 KJAFLN Cc1ccc(C(=O)CSc2nnc(N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)s2)cc1 ZINC000103185875 562815441 /nfs/dbraw/zinc/81/54/41/562815441.db2.gz ZAQQOSDWHFKPCO-UHFFFAOYSA-N 0 2 579.679 4.635 1 0 KJAFLN COc1ccc(-c2nc(C(=O)N[C@@H](CC(C)C)C(=O)[O-])cn2-c2cc[nH+]c3cc(Cl)ccc32)c(OC)c1 ZINC000103233121 562818459 /nfs/dbraw/zinc/81/84/59/562818459.db2.gz MSSVRMZTTHGMIT-NRFANRHFSA-N 0 2 522.989 4.987 1 0 KJAFLN [NH3+][C@](CO)(CO[P@](=O)([O-])O)c1nc(-c2ccc(OCc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)c2)c[nH]1 ZINC000103238241 562819112 /nfs/dbraw/zinc/81/91/12/562819112.db2.gz DKIHNLGJNUVBJD-RUZDIDTESA-N 0 2 563.469 4.597 1 0 KJAFLN [NH3+][C@](CO)(CO[P@@](=O)([O-])O)c1nc(-c2ccc(OCc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)c2)c[nH]1 ZINC000103238241 562819111 /nfs/dbraw/zinc/81/91/11/562819111.db2.gz DKIHNLGJNUVBJD-RUZDIDTESA-N 0 2 563.469 4.597 1 0 KJAFLN [NH3+][C@@](CO)(CO[P@](=O)([O-])O)c1nc(-c2ccc(OCc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)c2)c[nH]1 ZINC000103238245 562819128 /nfs/dbraw/zinc/81/91/28/562819128.db2.gz DKIHNLGJNUVBJD-VWLOTQADSA-N 0 2 563.469 4.597 1 0 KJAFLN [NH3+][C@@](CO)(CO[P@@](=O)([O-])O)c1nc(-c2ccc(OCc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)c2)c[nH]1 ZINC000103238245 562819127 /nfs/dbraw/zinc/81/91/27/562819127.db2.gz DKIHNLGJNUVBJD-VWLOTQADSA-N 0 2 563.469 4.597 1 0 KJAFLN COc1ncc(-c2cc3c(C)[nH+]c(N)cc3n(C3CCCC3)c2=O)cc1[N-]S(=O)(=O)c1ccc(Cl)s1 ZINC000103259783 562821118 /nfs/dbraw/zinc/82/11/18/562821118.db2.gz LARMBNPCNWXQHW-UHFFFAOYSA-N 0 2 546.074 4.989 1 0 KJAFLN COc1ncc(-c2cc3c(C)[nH+]c(N)cc3n(C3CCCC3)c2=O)cc1[N-]S(=O)(=O)c1ccc(F)cc1F ZINC000103260637 562821234 /nfs/dbraw/zinc/82/12/34/562821234.db2.gz AAMKUWYDJAVAKV-UHFFFAOYSA-N 0 2 541.580 4.552 1 0 KJAFLN COc1ccc(-c2ccc3nc(N)n(-c4ccccc4)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F ZINC000103264422 562821957 /nfs/dbraw/zinc/82/19/57/562821957.db2.gz CJLFOZCDDFNSOD-UHFFFAOYSA-N 0 2 534.544 4.723 1 0 KJAFLN C[C@@H](Cc1c(F)c(F)cc(F)c1F)Nc1cc[nH]c(=O)c1-c1nc2cc3c(cc2[nH]1)C(=O)N(c1cccnc1)C3=O ZINC000113834217 562826811 /nfs/dbraw/zinc/82/68/11/562826811.db2.gz WOKJIIMDDCFJJH-LBPRGKRZSA-N 0 2 562.483 4.713 1 0 KJAFLN C[C@@H](Cc1c(F)c(F)cc(F)c1F)Nc1cc[nH]c(=O)c1-c1nc2cc3c(cc2[nH]1)C(=O)N(c1ccc(F)nc1)C3=O ZINC000113837017 562826834 /nfs/dbraw/zinc/82/68/34/562826834.db2.gz ZHMHFNQYAWVRJM-NSHDSACASA-N 0 2 580.473 4.852 1 0 KJAFLN CCc1cc2c(cc1F)c(C(N)=O)c(-c1cnc(NS(=O)(=O)C(C)(C)C)nc1)n2C1CCCCC1 ZINC000114137985 562827758 /nfs/dbraw/zinc/82/77/58/562827758.db2.gz CLMGNGSZJOTJQT-UHFFFAOYSA-N 0 2 501.628 4.944 1 0 KJAFLN O=C(CCc1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)c1nc(-c2ccc3[nH]c(=O)cc(O)c3c2)c(Cl)[nH]1 ZINC000115470791 562828930 /nfs/dbraw/zinc/82/89/30/562828930.db2.gz XNPJGZJSZDPUTQ-QHCPKHFHSA-N 0 2 615.481 4.939 1 0 KJAFLN O=C(CCc1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)c1nc(Cl)c(-c2ccc3[nH]c(=O)cc(O)c3c2)[nH]1 ZINC000115470791 562828929 /nfs/dbraw/zinc/82/89/29/562828929.db2.gz XNPJGZJSZDPUTQ-QHCPKHFHSA-N 0 2 615.481 4.939 1 0 KJAFLN Cc1ccc(-n2cnnn2)c(CCC(=O)N[C@@H](Cc2ccccc2)c2nc(-c3ccc4[nH]c(=O)cc(O)c4c3)c(Cl)[nH]2)c1 ZINC000115472982 562828919 /nfs/dbraw/zinc/82/89/19/562828919.db2.gz BILCFCLQQDSKJC-DEOSSOPVSA-N 0 2 595.063 4.594 1 0 KJAFLN Cc1ccc(-n2cnnn2)c(CCC(=O)N[C@@H](Cc2ccccc2)c2nc(Cl)c(-c3ccc4[nH]c(=O)cc(O)c4c3)[nH]2)c1 ZINC000115472982 562828918 /nfs/dbraw/zinc/82/89/18/562828918.db2.gz BILCFCLQQDSKJC-DEOSSOPVSA-N 0 2 595.063 4.594 1 0 KJAFLN CC(C)C1=CC(=C2NNC(=O)N2c2ccc3c(ccn3C(=O)CCNC(=O)OC(C)(C)C)c2)C(=O)C=C1O ZINC000115810073 562829107 /nfs/dbraw/zinc/82/91/07/562829107.db2.gz BOLFIBYBVONREA-UHFFFAOYSA-N 0 2 521.574 4.684 1 0 KJAFLN CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n(C2CC(OCC(O)(CC)CC)C2)c2ncnn21 ZINC000115992660 562829166 /nfs/dbraw/zinc/82/91/66/562829166.db2.gz SSYWAWHKZFMJMW-UHFFFAOYSA-N 0 2 598.704 4.716 1 0 KJAFLN CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n(C2CCC(OCCOC)CC2)c2ncnn21 ZINC000115999898 562829127 /nfs/dbraw/zinc/82/91/27/562829127.db2.gz BKVGOHZLYUMTQR-UHFFFAOYSA-N 0 2 584.677 4.591 1 0 KJAFLN CCOc1ccc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)cc1OC ZINC000136452771 562831179 /nfs/dbraw/zinc/83/11/79/562831179.db2.gz FYNVXIRZHARHMJ-UHFFFAOYSA-N 0 2 510.594 4.849 1 0 KJAFLN CCN(C(=O)c1ccc(CNc2nc(NCC(=O)[O-])nc(N3CCc4cc(OC)c(OC)cc4C3)[nH+]2)cc1)c1cccc(C)c1 ZINC000140786512 562833399 /nfs/dbraw/zinc/83/33/99/562833399.db2.gz WWMXRTXQOXWIEF-UHFFFAOYSA-N 0 2 611.703 4.535 1 0 KJAFLN CCN(C(=O)c1ccc(CNc2nc(NCC(=O)[O-])[nH+]c(N3CCc4cc(OC)c(OC)cc4C3)n2)cc1)c1cccc(C)c1 ZINC000140786512 562833398 /nfs/dbraw/zinc/83/33/98/562833398.db2.gz WWMXRTXQOXWIEF-UHFFFAOYSA-N 0 2 611.703 4.535 1 0 KJAFLN CCN(C(=O)c1ccc(CNc2nc(N3CCc4cc(OC)c(OC)cc4C3)nc(NCC(=O)[O-])[nH+]2)cc1)c1cccc(C)c1 ZINC000140786512 562833397 /nfs/dbraw/zinc/83/33/97/562833397.db2.gz WWMXRTXQOXWIEF-UHFFFAOYSA-N 0 2 611.703 4.535 1 0 KJAFLN Cc1nnc(CNC(=O)C(c2nc3ccc(-c4cccc(N(C)C)c4)cc3s2)S(=O)(=O)Cc2ccccc2)o1 ZINC000143950048 562835477 /nfs/dbraw/zinc/83/54/77/562835477.db2.gz DJSDVJWDOHWCMN-AREMUKBSSA-N 0 2 561.689 4.693 1 0 KJAFLN Cc1nnc(CNC(=O)[C@H](c2nc3ccc(-c4cccc(N(C)C)c4)cc3s2)S(=O)(=O)Cc2ccccc2)o1 ZINC000143950048 562835476 /nfs/dbraw/zinc/83/54/76/562835476.db2.gz DJSDVJWDOHWCMN-AREMUKBSSA-N 0 2 561.689 4.693 1 0 KJAFLN Cc1nnc(CNC(=O)C(c2nc3ccc(-c4cccc(N(C)C)c4)cc3s2)S(=O)(=O)Cc2ccccc2)o1 ZINC000143950257 562835453 /nfs/dbraw/zinc/83/54/53/562835453.db2.gz DJSDVJWDOHWCMN-SANMLTNESA-N 0 2 561.689 4.693 1 0 KJAFLN Cc1nnc(CNC(=O)[C@@H](c2nc3ccc(-c4cccc(N(C)C)c4)cc3s2)S(=O)(=O)Cc2ccccc2)o1 ZINC000143950257 562835452 /nfs/dbraw/zinc/83/54/52/562835452.db2.gz DJSDVJWDOHWCMN-SANMLTNESA-N 0 2 561.689 4.693 1 0 KJAFLN CC(C)(C)OC(=O)c1ccc(-c2ccc3nc(C(C(=O)N[C@@H]4CCNC4=O)S(=O)(=O)Cc4ccccc4)sc3c2)cc1 ZINC000144038178 562835638 /nfs/dbraw/zinc/83/56/38/562835638.db2.gz VOHGHTVBWMQQLN-AOYPEHQESA-N 0 2 605.738 4.579 1 0 KJAFLN CC(C)(C)OC(=O)c1ccc(-c2ccc3nc([C@@H](C(=O)N[C@@H]4CCNC4=O)S(=O)(=O)Cc4ccccc4)sc3c2)cc1 ZINC000144038178 562835637 /nfs/dbraw/zinc/83/56/37/562835637.db2.gz VOHGHTVBWMQQLN-AOYPEHQESA-N 0 2 605.738 4.579 1 0 KJAFLN CC(C)(C)OC(=O)c1ccc(-c2ccc3nc(C(C(=O)N[C@@H]4CCNC4=O)S(=O)(=O)Cc4ccccc4)sc3c2)cc1 ZINC000144038377 562835650 /nfs/dbraw/zinc/83/56/50/562835650.db2.gz VOHGHTVBWMQQLN-RSXGOPAZSA-N 0 2 605.738 4.579 1 0 KJAFLN CC(C)(C)OC(=O)c1ccc(-c2ccc3nc([C@H](C(=O)N[C@@H]4CCNC4=O)S(=O)(=O)Cc4ccccc4)sc3c2)cc1 ZINC000144038377 562835649 /nfs/dbraw/zinc/83/56/49/562835649.db2.gz VOHGHTVBWMQQLN-RSXGOPAZSA-N 0 2 605.738 4.579 1 0 KJAFLN Cc1nnc(CNC(=O)C(c2nc3cc(C)c(-c4ccccc4)cc3s2)S(=O)(=O)Cc2ccccc2)o1 ZINC000144051003 562835733 /nfs/dbraw/zinc/83/57/33/562835733.db2.gz MSUXZHJAAQVMHV-VWLOTQADSA-N 0 2 532.647 4.936 1 0 KJAFLN Cc1nnc(CNC(=O)[C@@H](c2nc3cc(C)c(-c4ccccc4)cc3s2)S(=O)(=O)Cc2ccccc2)o1 ZINC000144051003 562835732 /nfs/dbraw/zinc/83/57/32/562835732.db2.gz MSUXZHJAAQVMHV-VWLOTQADSA-N 0 2 532.647 4.936 1 0 KJAFLN Cc1nnc(CNC(=O)C(c2nc3cc(C)c(-c4ccccc4)cc3s2)S(=O)(=O)Cc2ccccc2)o1 ZINC000144051211 562835750 /nfs/dbraw/zinc/83/57/50/562835750.db2.gz MSUXZHJAAQVMHV-RUZDIDTESA-N 0 2 532.647 4.936 1 0 KJAFLN Cc1nnc(CNC(=O)[C@H](c2nc3cc(C)c(-c4ccccc4)cc3s2)S(=O)(=O)Cc2ccccc2)o1 ZINC000144051211 562835749 /nfs/dbraw/zinc/83/57/49/562835749.db2.gz MSUXZHJAAQVMHV-RUZDIDTESA-N 0 2 532.647 4.936 1 0 KJAFLN Cc1nnc(CNC(=O)C(c2nc3cc(F)c(-c4ccccc4)cc3s2)S(=O)(=O)Cc2ccccc2)o1 ZINC000144187895 562835829 /nfs/dbraw/zinc/83/58/29/562835829.db2.gz IAURCIPMLUUQLG-DEOSSOPVSA-N 0 2 536.610 4.766 1 0 KJAFLN Cc1nnc(CNC(=O)[C@@H](c2nc3cc(F)c(-c4ccccc4)cc3s2)S(=O)(=O)Cc2ccccc2)o1 ZINC000144187895 562835828 /nfs/dbraw/zinc/83/58/28/562835828.db2.gz IAURCIPMLUUQLG-DEOSSOPVSA-N 0 2 536.610 4.766 1 0 KJAFLN Cc1nnc(CNC(=O)C(c2nc3cc(F)c(-c4ccccc4)cc3s2)S(=O)(=O)Cc2ccccc2)o1 ZINC000144188108 562835831 /nfs/dbraw/zinc/83/58/31/562835831.db2.gz IAURCIPMLUUQLG-XMMPIXPASA-N 0 2 536.610 4.766 1 0 KJAFLN Cc1nnc(CNC(=O)[C@H](c2nc3cc(F)c(-c4ccccc4)cc3s2)S(=O)(=O)Cc2ccccc2)o1 ZINC000144188108 562835830 /nfs/dbraw/zinc/83/58/30/562835830.db2.gz IAURCIPMLUUQLG-XMMPIXPASA-N 0 2 536.610 4.766 1 0 KJAFLN Cc1nnc(CNC(=O)C(c2nc3ccc(-c4ccc(F)cc4)cc3s2)S(=O)(=O)Cc2ccccc2)o1 ZINC000144244379 562835996 /nfs/dbraw/zinc/83/59/96/562835996.db2.gz HJNZDAFULGBISM-DEOSSOPVSA-N 0 2 536.610 4.766 1 0 KJAFLN Cc1nnc(CNC(=O)[C@@H](c2nc3ccc(-c4ccc(F)cc4)cc3s2)S(=O)(=O)Cc2ccccc2)o1 ZINC000144244379 562835995 /nfs/dbraw/zinc/83/59/95/562835995.db2.gz HJNZDAFULGBISM-DEOSSOPVSA-N 0 2 536.610 4.766 1 0 KJAFLN Cc1nnc(CNC(=O)C(c2nc3ccc(-c4ccc(F)cc4)cc3s2)S(=O)(=O)Cc2ccccc2)o1 ZINC000144244583 562835980 /nfs/dbraw/zinc/83/59/80/562835980.db2.gz HJNZDAFULGBISM-XMMPIXPASA-N 0 2 536.610 4.766 1 0 KJAFLN Cc1nnc(CNC(=O)[C@H](c2nc3ccc(-c4ccc(F)cc4)cc3s2)S(=O)(=O)Cc2ccccc2)o1 ZINC000144244583 562835979 /nfs/dbraw/zinc/83/59/79/562835979.db2.gz HJNZDAFULGBISM-XMMPIXPASA-N 0 2 536.610 4.766 1 0 KJAFLN Cc1nnc(CNC(=O)C(c2nc3ccc(-c4ccccc4)c(F)c3s2)S(=O)(=O)Cc2ccccc2)o1 ZINC000145454621 562837048 /nfs/dbraw/zinc/83/70/48/562837048.db2.gz JXYDEIIOLNOQLX-DEOSSOPVSA-N 0 2 536.610 4.766 1 0 KJAFLN Cc1nnc(CNC(=O)[C@@H](c2nc3ccc(-c4ccccc4)c(F)c3s2)S(=O)(=O)Cc2ccccc2)o1 ZINC000145454621 562837047 /nfs/dbraw/zinc/83/70/47/562837047.db2.gz JXYDEIIOLNOQLX-DEOSSOPVSA-N 0 2 536.610 4.766 1 0 KJAFLN Cc1nnc(CNC(=O)C(c2nc3ccc(-c4ccccc4)c(F)c3s2)S(=O)(=O)Cc2ccccc2)o1 ZINC000145454819 562837064 /nfs/dbraw/zinc/83/70/64/562837064.db2.gz JXYDEIIOLNOQLX-XMMPIXPASA-N 0 2 536.610 4.766 1 0 KJAFLN Cc1nnc(CNC(=O)[C@H](c2nc3ccc(-c4ccccc4)c(F)c3s2)S(=O)(=O)Cc2ccccc2)o1 ZINC000145454819 562837063 /nfs/dbraw/zinc/83/70/63/562837063.db2.gz JXYDEIIOLNOQLX-XMMPIXPASA-N 0 2 536.610 4.766 1 0 KJAFLN Cc1nnc(CNC(=O)C(c2nc3cc(F)c(-c4ccccc4)cc3s2)S(=O)(=O)CCC(F)(F)F)o1 ZINC000145481997 562837107 /nfs/dbraw/zinc/83/71/07/562837107.db2.gz PBXMCSYDHQGUDM-IBGZPJMESA-N 0 2 542.536 4.519 1 0 KJAFLN Cc1nnc(CNC(=O)[C@@H](c2nc3cc(F)c(-c4ccccc4)cc3s2)S(=O)(=O)CCC(F)(F)F)o1 ZINC000145481997 562837106 /nfs/dbraw/zinc/83/71/06/562837106.db2.gz PBXMCSYDHQGUDM-IBGZPJMESA-N 0 2 542.536 4.519 1 0 KJAFLN Cc1nnc(CNC(=O)C(c2nc3cc(F)c(-c4ccccc4)cc3s2)S(=O)(=O)CCC(F)(F)F)o1 ZINC000145482195 562837137 /nfs/dbraw/zinc/83/71/37/562837137.db2.gz PBXMCSYDHQGUDM-LJQANCHMSA-N 0 2 542.536 4.519 1 0 KJAFLN Cc1nnc(CNC(=O)[C@H](c2nc3cc(F)c(-c4ccccc4)cc3s2)S(=O)(=O)CCC(F)(F)F)o1 ZINC000145482195 562837136 /nfs/dbraw/zinc/83/71/36/562837136.db2.gz PBXMCSYDHQGUDM-LJQANCHMSA-N 0 2 542.536 4.519 1 0 KJAFLN O=S(=O)(Nc1ncns1)N1CCc2c(cccc2-c2ccc(C(F)(F)F)cc2Br)C1 ZINC000147447862 562839399 /nfs/dbraw/zinc/83/93/99/562839399.db2.gz PLHSQQYMUHVCKT-UHFFFAOYSA-N 0 2 519.368 4.701 1 0 KJAFLN O=S(=O)(Nc1ncns1)N1CCc2c(cccc2-c2ccc(C(F)(F)F)cc2C2=CCOCC2)C1 ZINC000147496519 562839416 /nfs/dbraw/zinc/83/94/16/562839416.db2.gz GYSVWDCKZQZVGQ-UHFFFAOYSA-N 0 2 522.574 4.743 1 0 KJAFLN O=C(NCc1ccccc1)c1ccc(Nc2ncc(C(F)(F)F)c(OCCCNC(=O)C(F)(F)F)n2)cc1 ZINC000148957995 562842047 /nfs/dbraw/zinc/84/20/47/562842047.db2.gz JZBHBCSZMZJCQL-UHFFFAOYSA-N 0 2 541.452 4.616 1 0 KJAFLN CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4nnc(SCC(=O)c5ccc(Br)cc5)s4)CC3)cc21 ZINC000150575421 562845283 /nfs/dbraw/zinc/84/52/83/562845283.db2.gz QCKYPYBCBAQVPO-UHFFFAOYSA-N 0 2 632.537 4.774 1 0 KJAFLN COc1ccc([C@H](CC(=O)c2ccc(O)cc2)[C@H](C(=O)c2ccc(O)cc2)[C@@H](c2ccc(OC)cc2)c2c(O)[nH]c(=S)[nH]c2=O)cc1 ZINC000150604255 562847667 /nfs/dbraw/zinc/84/76/67/562847667.db2.gz USSDWOBCBIQPKN-NBZVVWIMSA-N 0 2 652.725 4.902 1 0 KJAFLN COc1ccc([C@H](CC(=O)c2ccc(O)cc2)[C@@H](C(=O)c2ccc(O)cc2)[C@@H](c2ccc(OC)cc2)c2c(O)[nH]c(=S)[nH]c2=O)cc1 ZINC000150604260 562847682 /nfs/dbraw/zinc/84/76/82/562847682.db2.gz USSDWOBCBIQPKN-FAOMPSFFSA-N 0 2 652.725 4.902 1 0 KJAFLN O=C([O-])c1cn(C2CC2)c2cc(N3CCN(C(=O)C[NH+]4CCN(C(c5ccc(F)cc5)c5ccc(F)cc5)CC4)CC3)c(F)cc2c1=O ZINC000150613158 562848690 /nfs/dbraw/zinc/84/86/90/562848690.db2.gz RHLBPERAMLIATA-UHFFFAOYSA-N 0 2 659.709 4.508 1 0 KJAFLN CCc1cc2c(s1)n(Cc1ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc1F)c(=O)n(C[C@@H](O)c1ccc(OC)cc1)c2=O ZINC000166883925 562850490 /nfs/dbraw/zinc/85/04/90/562850490.db2.gz ZFLDKJDSQBCUEX-HHHXNRCGSA-N 0 2 614.655 4.727 1 0 KJAFLN CC(C)(C)[C@@H](O)Cn1c(=O)c2cc(C3CC3)sc2n(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c1=O ZINC000167015263 562850559 /nfs/dbraw/zinc/85/05/59/562850559.db2.gz MWTALFMKVVWOCO-DEOSSOPVSA-N 0 2 558.660 4.568 1 0 KJAFLN O=C(Nc1nc(-c2ccccc2)cs1)c1ccncc1NS(=O)(=O)c1ccc2c(c1)CCCC(=O)N2 ZINC000169304791 562853343 /nfs/dbraw/zinc/85/33/43/562853343.db2.gz NZOMKZDAZUUIBN-UHFFFAOYSA-N 0 2 519.608 4.533 1 0 KJAFLN O=C(N[C@@H](Cc1ccccc1)[C@@H](O)CN1CCCCCCCCC/C=C\CCOC1=O)O[C@H]1CO[C@H]2OCC[C@@H]12 ZINC000169314822 581099738 /nfs/dbraw/zinc/09/97/38/581099738.db2.gz ALRIPXLHDVNKNQ-CIUBUXCASA-N 0 2 558.716 4.966 1 0 KJAFLN O=C(N[C@H](Cc1ccccc1)[C@@H](O)CN1CCCCCCCCC/C=C\CCOC1=O)O[C@H]1CO[C@H]2OCC[C@@H]12 ZINC000169314824 581099834 /nfs/dbraw/zinc/09/98/34/581099834.db2.gz ALRIPXLHDVNKNQ-MBJCDABYSA-N 0 2 558.716 4.966 1 0 KJAFLN O=C([O-])c1cn(-c2ccc(F)cc2)c2cc(N3CC[NH+](CCOC4=C(c5ccc(Br)cc5)C(=O)OC4)CC3)c(F)cc2c1=O ZINC000169325660 562857651 /nfs/dbraw/zinc/85/76/51/562857651.db2.gz OYCBITLOYNBDNW-UHFFFAOYSA-N 0 2 666.475 4.836 1 0 KJAFLN O=C(O)c1cn(Cc2cccc(Cl)c2F)c2nc(N3CCN(c4nc5ccccc5s4)CC3)ccc2c1=O ZINC000169327925 562858192 /nfs/dbraw/zinc/85/81/92/562858192.db2.gz JDNFXPUAIYDOBE-UHFFFAOYSA-N 0 2 550.015 4.872 1 0 KJAFLN O=C([O-])c1cn(-c2ccc(F)cc2)c2cc(N3CC[NH+](CCOC4=C(c5ccccc5Cl)C(=O)OC4)CC3)c(F)cc2c1=O ZINC000169331635 562859023 /nfs/dbraw/zinc/85/90/23/562859023.db2.gz UPLRJHUBGQHJSX-UHFFFAOYSA-N 0 2 622.024 4.727 1 0 KJAFLN O=C([O-])c1cn(-c2ccc(F)cc2)c2cc(N3CC[NH+](CCOC4=C(c5cccc(Cl)c5)C(=O)OC4)CC3)c(F)cc2c1=O ZINC000169332051 562859107 /nfs/dbraw/zinc/85/91/07/562859107.db2.gz YVOSVLXULFKGSG-UHFFFAOYSA-N 0 2 622.024 4.727 1 0 KJAFLN O=C([O-])c1cn(-c2ccc(F)cc2)c2cc(N3CC[NH+](CCOC4=C(c5ccc(Cl)cc5)C(=O)OC4)CC3)c(F)cc2c1=O ZINC000169332415 562859169 /nfs/dbraw/zinc/85/91/69/562859169.db2.gz OPNWJNYJPIIDCK-UHFFFAOYSA-N 0 2 622.024 4.727 1 0 KJAFLN O=C([O-])c1cn(-c2ccc(F)cc2)c2cc(N3CC[NH+](CCOC4=C(c5cccc(Br)c5)C(=O)OC4)CC3)c(F)cc2c1=O ZINC000169332419 562859160 /nfs/dbraw/zinc/85/91/60/562859160.db2.gz QATNUUDVZZKAKN-UHFFFAOYSA-N 0 2 666.475 4.836 1 0 KJAFLN [NH3+][C@@H](Cc1cc(I)c(Oc2cc(Cl)c(O)c(Cl)c2)c(I)c1)C(=O)[O-] ZINC000169337928 562860184 /nfs/dbraw/zinc/86/01/84/562860184.db2.gz FOVOTXCSRLWFJP-LBPRGKRZSA-N 0 2 593.970 4.655 1 0 KJAFLN [NH3+][C@H](Cc1cc(I)c(Oc2cc(Cl)c(O)c(Cl)c2)c(I)c1)C(=O)[O-] ZINC000169342229 562860968 /nfs/dbraw/zinc/86/09/68/562860968.db2.gz FOVOTXCSRLWFJP-GFCCVEGCSA-N 0 2 593.970 4.655 1 0 KJAFLN COC(=O)[C@@H](C[C@](O)(C(=O)OC)[C@@H]1Cc2c(oc3cc(C)cc(=O)c-3c2O)S1)OC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000169347520 562862014 /nfs/dbraw/zinc/86/20/14/562862014.db2.gz GDGCTIAFZLPJII-UYXZNNOOSA-N 0 2 664.529 4.554 1 0 KJAFLN O=C(NC[C@@H](O)c1cc(Br)c(O)c(Br)c1)c1[nH]c(Br)c(Br)c1Br ZINC000169352326 562863066 /nfs/dbraw/zinc/86/30/66/562863066.db2.gz YQXSTLRGHIXCFL-SSDOTTSWSA-N 0 2 640.746 4.996 1 0 KJAFLN COc1ccc(-c2n[nH]c3c2[C@H](c2ccccc2OCCO)N(c2nc4cc(OC)ccc4s2)C3=O)cc1 ZINC000169696867 562866360 /nfs/dbraw/zinc/86/63/60/562866360.db2.gz IYTYWVOUFWKUAK-SANMLTNESA-N 0 2 528.590 4.825 1 0 KJAFLN COc1ccc(-c2n[nH]c3c2[C@H](c2ccccc2OCCO)N(c2nc4ccc(OC)cc4s2)C3=O)cc1 ZINC000169696868 562866390 /nfs/dbraw/zinc/86/63/90/562866390.db2.gz UPKKEMWTPBCPJG-SANMLTNESA-N 0 2 528.590 4.825 1 0 KJAFLN Cc1nc(-c2c(F)cc(Cl)cc2-c2cc3c(c(F)c2)[C@@H](NC(=O)C2(NC(=O)C(F)(F)F)CC2)CC3)no1 ZINC000169697135 562866442 /nfs/dbraw/zinc/86/64/42/562866442.db2.gz RLZPVLDPNQNXFY-KRWDZBQOSA-N 0 2 540.876 4.958 1 0 KJAFLN Cc1nc(-c2c(F)cc(Cl)cc2-c2cc3c(c(F)c2)[C@H](NC(=O)C2(NC(=O)C(F)(F)F)CC2)CC3)no1 ZINC000169697136 562866436 /nfs/dbraw/zinc/86/64/36/562866436.db2.gz RLZPVLDPNQNXFY-QGZVFWFLSA-N 0 2 540.876 4.958 1 0 KJAFLN CCNC(=O)NS(=O)(=O)c1cnn2c1ncc(C(=O)N1CCC(c3ccc(F)cc3)CC1)c2Nc1ccc(Cl)cc1Cl ZINC000199138896 562872929 /nfs/dbraw/zinc/87/29/29/562872929.db2.gz AAHOZNBHURSHHD-UHFFFAOYSA-N 0 2 634.521 4.946 1 0 KJAFLN O=C(NC1CC1)NS(=O)(=O)c1cnn2c1ncc(C(=O)N1CCC(c3ccc(F)cc3)CC1)c2Nc1ccc(F)cc1Cl ZINC000199138915 562872931 /nfs/dbraw/zinc/87/29/31/562872931.db2.gz LQZLNXONUVQVKC-UHFFFAOYSA-N 0 2 630.077 4.575 1 0 KJAFLN Cn1cc(-c2ccc(C(F)(F)F)cc2-c2cn[nH]c2)c2ccc(S(=O)(=O)Nc3ncns3)cc21 ZINC000205419387 562875320 /nfs/dbraw/zinc/87/53/20/562875320.db2.gz NVBFTRZZWVPMOO-UHFFFAOYSA-N 0 2 504.519 4.907 1 0 KJAFLN Cn1cc(-c2ccc(C(F)(F)F)cc2-c2ccnn2C)c2ccc(S(=O)(=O)Nc3nncs3)cc21 ZINC000205423432 562875283 /nfs/dbraw/zinc/87/52/83/562875283.db2.gz JSVFRINVOKDWFP-UHFFFAOYSA-N 0 2 518.546 4.917 1 0 KJAFLN Cn1nccc1-c1cc(C(F)(F)F)ccc1-c1c[nH]c2cc(S(=O)(=O)Nc3ncns3)ccc21 ZINC000205423746 562875314 /nfs/dbraw/zinc/87/53/14/562875314.db2.gz PHYULFZHOXGPDH-UHFFFAOYSA-N 0 2 504.519 4.907 1 0 KJAFLN Cn1cc(-c2ccc(C(F)(F)F)cc2-c2ccnn2C)c2ccc(S(=O)(=O)Nc3ccncn3)cc21 ZINC000205423845 562875318 /nfs/dbraw/zinc/87/53/18/562875318.db2.gz QXSKCQSXBLWLMF-UHFFFAOYSA-N 0 2 512.517 4.855 1 0 KJAFLN COC(=O)n1cc(-c2ccc(C(F)(F)F)cc2-c2ccnn2C)c2ccc(S(=O)(=O)Nc3ncns3)cc21 ZINC000205427427 562875336 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/nfs/dbraw/zinc/87/61/69/562876169.db2.gz CRHYMIGYUGWBRG-UHFFFAOYSA-N 0 2 632.093 4.741 1 0 KJAFLN CCNC(=O)NS(=O)(=O)c1cnn2c1ncc(C(=O)N1CCC(c3ccc(F)cc3)CC1)c2Nc1ccc(Cl)c(Cl)c1 ZINC000206069899 562876196 /nfs/dbraw/zinc/87/61/96/562876196.db2.gz XXWGCXNEFYTOIV-UHFFFAOYSA-N 0 2 634.521 4.946 1 0 KJAFLN Cc1ccc(Cl)c(Nc2c(C(=O)N3CCC(c4ccc(F)cc4)CC3)cnc3c(S(=O)(=O)NC(=O)N[C@@H]4CC4(F)F)cnn32)c1 ZINC000206070062 562876185 /nfs/dbraw/zinc/87/61/85/562876185.db2.gz ZRMJWTNIYJXYTD-XMMPIXPASA-N 0 2 662.094 4.989 1 0 KJAFLN Cc1ccc(Cl)c(Nc2c(C(=O)N3CCC(c4ccc(F)cc4)CC3)cnc3c(S(=O)(=O)NC(=O)N[C@H]4CC4(F)F)cnn32)c1 ZINC000206070092 562876188 /nfs/dbraw/zinc/87/61/88/562876188.db2.gz ZRMJWTNIYJXYTD-DEOSSOPVSA-N 0 2 662.094 4.989 1 0 KJAFLN CCNC(=O)NS(=O)(=O)c1cnn2c1ncc(C(=O)N1CCC(c3ccc(F)cc3)CC1)c2Nc1cc(Cl)ccc1Cl ZINC000206070615 562876166 /nfs/dbraw/zinc/87/61/66/562876166.db2.gz ADJYYHUMTWCMJN-UHFFFAOYSA-N 0 2 634.521 4.946 1 0 KJAFLN Cn1nccc1-c1cc(C(F)(F)F)ccc1-c1nccc2cc(S(=O)(=O)Nc3ncns3)ccc21 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CCOc1cc(=O)c2c(O)c(OCC)c(-c3ccc4c(c3)O[C@H](c3ccc(O)c(OC)c3)[C@H](CO)O4)oc-2c1 ZINC000653701024 562907430 /nfs/dbraw/zinc/90/74/30/562907430.db2.gz FBYGMNXSZOUEIZ-RPLLCQBOSA-N 0 2 536.533 4.551 1 0 KJAFLN CCOc1cc(=O)c2c(O)c(OCC)c(-c3ccc4c(c3)O[C@H](c3ccc(O)c(OC)c3)[C@@H](CO)O4)oc-2c1 ZINC000653701025 562907463 /nfs/dbraw/zinc/90/74/63/562907463.db2.gz FBYGMNXSZOUEIZ-SHQCIBLASA-N 0 2 536.533 4.551 1 0 KJAFLN CCOc1cc(=O)c2c(O)c(OCC)c(-c3ccc4c(c3)O[C@@H](c3ccc(O)c(OC)c3)[C@@H](CO)O4)oc-2c1 ZINC000653701026 562907451 /nfs/dbraw/zinc/90/74/51/562907451.db2.gz FBYGMNXSZOUEIZ-SQHAQQRYSA-N 0 2 536.533 4.551 1 0 KJAFLN COc1cc(CSc2nc(Cc3ccc(OC)c(OC)c3)c(I)c(=O)[nH]2)cc(OC)c1 ZINC000653705322 562907757 /nfs/dbraw/zinc/90/77/57/562907757.db2.gz NRXKUVXWWJLGFO-UHFFFAOYSA-N 0 2 554.406 4.704 1 0 KJAFLN CCCCOc1cc(=O)c2c(O)c(O)c(-c3ccc4c(c3)O[C@@H](c3ccc(O)c(OC)c3)[C@H](CO)O4)oc-2c1 ZINC000653705904 562907724 /nfs/dbraw/zinc/90/77/24/562907724.db2.gz BHKQRYUOFKNURE-CUBQBAPOSA-N 0 2 536.533 4.638 1 0 KJAFLN CCCCOc1cc(=O)c2c(O)c(O)c(-c3ccc4c(c3)O[C@H](c3ccc(O)c(OC)c3)[C@H](CO)O4)oc-2c1 ZINC000653705906 562907704 /nfs/dbraw/zinc/90/77/04/562907704.db2.gz BHKQRYUOFKNURE-RBJSKKJNSA-N 0 2 536.533 4.638 1 0 KJAFLN CCCCOc1cc(=O)c2c(O)c(O)c(-c3ccc4c(c3)O[C@H](c3ccc(O)c(OC)c3)[C@@H](CO)O4)oc-2c1 ZINC000653705907 562907739 /nfs/dbraw/zinc/90/77/39/562907739.db2.gz BHKQRYUOFKNURE-UFHPHHKVSA-N 0 2 536.533 4.638 1 0 KJAFLN CCCCOc1cc(=O)c2c(O)c(O)c(-c3ccc4c(c3)O[C@@H](c3ccc(O)c(OC)c3)[C@@H](CO)O4)oc-2c1 ZINC000653705910 562907699 /nfs/dbraw/zinc/90/76/99/562907699.db2.gz BHKQRYUOFKNURE-YWEHKCAJSA-N 0 2 536.533 4.638 1 0 KJAFLN COc1cccc(CSc2nc(Cc3ccc(OC)c(OC)c3)c(I)c(=O)[nH]2)c1 ZINC000653714152 562908275 /nfs/dbraw/zinc/90/82/75/562908275.db2.gz DJRKWXRGRSOJRP-UHFFFAOYSA-N 0 2 524.380 4.696 1 0 KJAFLN COc1ccc(Cc2nc(SCCOc3ccc(C)cc3)[nH]c(=O)c2I)cc1OC ZINC000653714200 562908349 /nfs/dbraw/zinc/90/83/49/562908349.db2.gz SCFDMQLUMXIKTL-UHFFFAOYSA-N 0 2 538.407 4.874 1 0 KJAFLN CCCc1[nH+]c(C(C)(C)O)c(C(=O)[O-])n1Cc1ccc(-c2cc(Cc3ccc(O)cc3)ccc2-c2nn[nH]n2)cc1 ZINC000653723293 562908900 /nfs/dbraw/zinc/90/89/00/562908900.db2.gz PVSGVFQCIQETEK-UHFFFAOYSA-N 0 2 552.635 4.953 1 0 KJAFLN O=C(NCCc1cc(Br)c(O)c(Br)c1)c1cn(CCc2cc(Br)c(O)c(Br)c2)nn1 ZINC000653790949 562912657 /nfs/dbraw/zinc/91/26/57/562912657.db2.gz LWRAMCNACMBZDO-UHFFFAOYSA-N 0 2 667.978 4.955 1 0 KJAFLN Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(N3CCC(CCC(=O)[O-])CC3)nc(N)[nH+]2)C(F)(F)F)n1 ZINC000653798087 562913183 /nfs/dbraw/zinc/91/31/83/562913183.db2.gz MCASPTNTLDPYIW-JOCHJYFZSA-N 0 2 538.958 4.970 1 0 KJAFLN C[C@@H]1CN(S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cccc(Cl)c3Cl)c2O)C[C@H](C)O1 ZINC000653866596 562916229 /nfs/dbraw/zinc/91/62/29/562916229.db2.gz GFQLAMWIFFENOA-PHIMTYICSA-N 0 2 508.811 4.794 1 0 KJAFLN CCCCOc1c(=O)c2c(O)cc(O)cc2oc1-c1ccc2c(c1)O[C@@H](c1ccc(O)c(OC)c1)[C@H](CO)O2 ZINC000653890277 562917189 /nfs/dbraw/zinc/91/71/89/562917189.db2.gz NAOJTSWMWDJRDJ-IGKIAQTJSA-N 0 2 536.533 4.638 1 0 KJAFLN CCCCOc1c(=O)c2c(O)cc(O)cc2oc1-c1ccc2c(c1)O[C@H](c1ccc(O)c(OC)c1)[C@H](CO)O2 ZINC000653890278 562917183 /nfs/dbraw/zinc/91/71/83/562917183.db2.gz NAOJTSWMWDJRDJ-RPLLCQBOSA-N 0 2 536.533 4.638 1 0 KJAFLN CCCCOc1c(=O)c2c(O)cc(O)cc2oc1-c1ccc2c(c1)O[C@H](c1ccc(O)c(OC)c1)[C@@H](CO)O2 ZINC000653890279 562917169 /nfs/dbraw/zinc/91/71/69/562917169.db2.gz NAOJTSWMWDJRDJ-SHQCIBLASA-N 0 2 536.533 4.638 1 0 KJAFLN CCCCOc1c(=O)c2c(O)cc(O)cc2oc1-c1ccc2c(c1)O[C@@H](c1ccc(O)c(OC)c1)[C@@H](CO)O2 ZINC000653890280 562917173 /nfs/dbraw/zinc/91/71/73/562917173.db2.gz NAOJTSWMWDJRDJ-SQHAQQRYSA-N 0 2 536.533 4.638 1 0 KJAFLN CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(C(=O)Nc2ccccc2OC)cc1 ZINC000006146295 561702693 /nfs/dbraw/zinc/70/26/93/561702693.db2.gz NYFPMKXPOLIZLK-UHFFFAOYSA-N 0 2 505.390 4.910 3 0 KJAFLN COc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)O3)cc1 ZINC000072101992 562720252 /nfs/dbraw/zinc/72/02/52/562720252.db2.gz IFAWVELOOYZLFJ-BALWLHIASA-N 0 2 575.666 4.723 3 0 KJAFLN CC(C)C[C@@H]1C(=O)N(Cc2cn(CC3CCCCC3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(F)nc2)cc1 ZINC000072102002 562720251 /nfs/dbraw/zinc/72/02/51/562720251.db2.gz VJAHZWCVZFVXDH-MUUNZHRXSA-N 0 2 582.746 4.648 3 0 KJAFLN Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c1ccc(C)cc1)OCCCC[C@@H](C)O2 ZINC000072134844 562727356 /nfs/dbraw/zinc/72/73/56/562727356.db2.gz KFWAEXWIPZBOTO-BSFYYBBGSA-N 0 2 720.911 4.517 3 0 KJAFLN Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c1ccc(Cl)cc1)OCCCC[C@@H](C)O2 ZINC000072135936 562727675 /nfs/dbraw/zinc/72/76/75/562727675.db2.gz WZGKHESEMXPJAY-YIBRGFOOSA-N 0 2 741.329 4.862 3 0 KJAFLN C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)Oc2ccc(NS(=O)(=O)c3cccs3)cc2C1=O ZINC000072136657 562728113 /nfs/dbraw/zinc/72/81/13/562728113.db2.gz JACNTXZESBKDOI-HOOSLVGPSA-N 0 2 640.706 4.952 3 0 KJAFLN CCOC(=O)[C@]12CCCC=C1N(Cc1ccco1)C(=O)[C@H](CC(=O)NCC13CC4CC(CC(C4)C1)C3)C2 ZINC000095564820 562764460 /nfs/dbraw/zinc/76/44/60/562764460.db2.gz FKCAKNGCPFGKLX-GSRJPJLQSA-N 0 2 508.659 4.968 3 0 KJAFLN COc1ccc(S(=O)(=O)N(C)C[C@@H]2OCCCC[C@@H](C)Oc3ccc(NS(=O)(=O)c4cccs4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1 ZINC000095566628 562765155 /nfs/dbraw/zinc/76/51/55/562765155.db2.gz TWGPRTJZJFSGSY-UMDYSXRGSA-N 0 2 723.936 4.674 3 0 KJAFLN Cc1ccc(S(=O)(=O)N2C[C@H]3C(=O)C[C@@H]4C(=O)N(c5ccccc5)C(=O)[C@@H]4[C@@H]3C[C@H]2c2cccc(Cl)c2)cc1 ZINC000095568772 562766912 /nfs/dbraw/zinc/76/69/12/562766912.db2.gz BNWAGBPZEUSMMN-FTGRUMRQSA-N 0 2 563.075 4.795 3 0 KJAFLN COC(=O)[C@@]12C[C@@H](CC(=O)N3CCN(C(=O)c4ccco4)CC3)C(=O)N(Cc3ccc(Cl)cc3Cl)C1=CCCCC2 ZINC000095568776 562766873 /nfs/dbraw/zinc/76/68/73/562766873.db2.gz JAPPIOPQRZOPJF-DFXYEROKSA-N 0 2 602.515 4.927 3 0 KJAFLN CN(CCc1ccccc1)C(=O)c1cccc(NC(=O)Cc2cccc(NC(=O)C3CCN(C(=O)C4CC4)CC3)c2)c1 ZINC000095568784 562766874 /nfs/dbraw/zinc/76/68/74/562766874.db2.gz XFXHLAQZYAGYLK-UHFFFAOYSA-N 0 2 566.702 4.770 3 0 KJAFLN CC(C)(C)OC(=O)NCc1ccc(NC(=O)c2nc[nH]c2C(=O)Nc2cc(Br)ccc2F)cc1 ZINC000095570414 562768184 /nfs/dbraw/zinc/76/81/84/562768184.db2.gz YZXNLKKAXDNMFN-UHFFFAOYSA-N 0 2 532.370 4.841 3 0 KJAFLN CC(C)(C)OC(=O)NCc1ccc(NC(=O)c2[nH]cnc2C(=O)Nc2cc(Br)ccc2F)cc1 ZINC000095570414 562768183 /nfs/dbraw/zinc/76/81/83/562768183.db2.gz YZXNLKKAXDNMFN-UHFFFAOYSA-N 0 2 532.370 4.841 3 0 KJAFLN O=C(Nc1ccc2c(c1)OCCO2)[C@H](c1ccncc1)n1c(=O)c(-c2cc3ccccc3[nH]2)nc2ccccc21 ZINC000095570451 562768197 /nfs/dbraw/zinc/76/81/97/562768197.db2.gz SXSUYEOIRYTSCK-LJAQVGFWSA-N 0 2 529.556 4.939 3 0 KJAFLN O=C(Nc1ccc2c(c1)OCCO2)[C@@H](c1ccncc1)n1c(=O)c(-c2cc3ccccc3[nH]2)nc2ccccc21 ZINC000095570452 562768205 /nfs/dbraw/zinc/76/82/05/562768205.db2.gz SXSUYEOIRYTSCK-GDLZYMKVSA-N 0 2 529.556 4.939 3 0 KJAFLN CCCCC[C@H](C)N1C[C@H](COCc2ccccc2)Oc2cc(N3CCC[C@@H]3CO)ccc2S1(=O)=O ZINC000095570484 562768225 /nfs/dbraw/zinc/76/82/25/562768225.db2.gz RKYZJKLNTURKTQ-HDYLNDSGSA-N 0 2 516.704 4.585 3 0 KJAFLN COC(=O)[C@@]12C[C@@H](CC(=O)NCC3CCCCC3)C(=O)N(Cc3ccc4c(c3)OCO4)C1=CCC(C)(C)C2 ZINC000095570760 562768437 /nfs/dbraw/zinc/76/84/37/562768437.db2.gz YTJVUXYSWKHQFE-YKGWIAGDSA-N 0 2 524.658 4.714 3 0 KJAFLN COc1cccc(-c2cccc(-c3nc(C(=O)NCCCN4CCOCC4)cc4c3[C@H](CCO)N([S@](=O)C(C)(C)C)C4)c2)c1 ZINC000095603776 562780714 /nfs/dbraw/zinc/78/07/14/562780714.db2.gz NZSCNZRATUWXGR-PDWOKFFSSA-N 0 2 620.816 4.578 3 0 KJAFLN COc1cccc(-c2cccc(-c3nc(C(=O)NCCCN4CCOCC4)cc4c3[C@H](CCO)N([S@@](=O)C(C)(C)C)C4)c2)c1 ZINC000095603777 562780710 /nfs/dbraw/zinc/78/07/10/562780710.db2.gz NZSCNZRATUWXGR-KPSIHWACSA-N 0 2 620.816 4.578 3 0 KJAFLN COc1ccccc1-n1c(O)c(Cc2ccccc2)c(=O)nc1SCC(=O)Nc1ccc(Cl)cc1 ZINC000100612186 562807182 /nfs/dbraw/zinc/80/71/82/562807182.db2.gz KTEPKVJGXJBPIM-UHFFFAOYSA-N 0 2 507.999 4.922 3 0 KJAFLN COc1ccc(-n2c(O)c(Cc3ccccc3)c(=O)nc2SCC(=O)Nc2ccc(Cl)cc2)cc1 ZINC000101804609 562812173 /nfs/dbraw/zinc/81/21/73/562812173.db2.gz NSDYSXRQXZRSHT-UHFFFAOYSA-N 0 2 507.999 4.922 3 0 KJAFLN COc1cccc(OC)c1-c1nc(C(=O)N[C@H](CC(C)C)C(=O)[O-])cn1-c1cc[nH+]c2cc(Cl)ccc21 ZINC000103233101 562818445 /nfs/dbraw/zinc/81/84/45/562818445.db2.gz OUZUXYQXCXYGMX-LJQANCHMSA-N 0 2 522.989 4.987 3 0 KJAFLN