smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cccc(-n2c(SCc3nc(C(=O)N4CC[NH+](Cc5ccccc5)CC4)cs3)nnc2-c2cccs2)c1 ZINC000000966005 551590595 /nfs/dbraw/zinc/59/05/95/551590595.db2.gz LHXSRUQNMJTIRA-UHFFFAOYSA-N 1 2 572.785 6.011 10 0 KKAELO COc1cccc(C[N@@H+]2Cc3ccccc3OCCC[C@H]3CN(CC[C@H]3CC(=O)NCc3ccccc3)C(=O)C2)c1 ZINC000077267073 553655156 /nfs/dbraw/zinc/65/51/56/553655156.db2.gz AMPNDRUOZXDAFJ-VMPREFPWSA-N 1 2 555.719 5.041 10 0 KKAELO COc1cccc(C[N@H+]2Cc3ccccc3OCCC[C@H]3CN(CC[C@H]3CC(=O)NCc3ccccc3)C(=O)C2)c1 ZINC000077267073 553655159 /nfs/dbraw/zinc/65/51/59/553655159.db2.gz AMPNDRUOZXDAFJ-VMPREFPWSA-N 1 2 555.719 5.041 10 0 KKAELO O=C(NCCc1cccc(F)c1)[C@@H]1C[C@H](Sc2nc3ccccc3[nH]2)C[N@@H+]1Cc1ccccc1C(F)(F)F ZINC000101415816 554764666 /nfs/dbraw/zinc/76/46/66/554764666.db2.gz ZWKDFALXLXXOCB-OFVILXPXSA-N 1 2 542.602 5.815 10 0 KKAELO O=C(NCCc1cccc(F)c1)[C@@H]1C[C@H](Sc2nc3ccccc3[nH]2)C[N@H+]1Cc1ccccc1C(F)(F)F ZINC000101415816 554764667 /nfs/dbraw/zinc/76/46/67/554764667.db2.gz ZWKDFALXLXXOCB-OFVILXPXSA-N 1 2 542.602 5.815 10 0 KKAELO CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3ccccc3Cl)c2C(=O)N2CC[NH+](Cc3ccccc3)CC2)C1 ZINC000103533531 555433717 /nfs/dbraw/zinc/43/37/17/555433717.db2.gz FQRTZBJBRVWNMH-JOCHJYFZSA-N 1 2 550.168 6.763 10 0 KKAELO CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccccc3Cl)c2C(=O)N2CC[NH+](Cc3ccccc3)CC2)C1 ZINC000103533535 555433747 /nfs/dbraw/zinc/43/37/47/555433747.db2.gz FQRTZBJBRVWNMH-QFIPXVFZSA-N 1 2 550.168 6.763 10 0 KKAELO CC(=O)c1ccc(Nc2[nH+]c3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCCNC(=O)OC(C)(C)C)cc1 ZINC000028823390 561967990 /nfs/dbraw/zinc/96/79/90/561967990.db2.gz RFFNBJUWAPQMDZ-UHFFFAOYSA-N 1 2 591.797 7.432 10 0 KKAELO C[C@H](C(=O)OCCN1CC[NH+](CCOC(=O)[C@@H](C)c2cccc3ccccc32)CC1)c1cccc2ccccc21 ZINC000072266771 562732996 /nfs/dbraw/zinc/73/29/96/562732996.db2.gz ZLFQARCCMWUSQE-UIOOFZCWSA-N 1 2 538.688 5.604 10 0 in-man KKAELO CN(CCc1ccccn1)C(=O)C[C@@H]1CCN2C[C@@H]1CCCOc1ccccc1C[N@H+](Cc1cnc3ccccc3c1)CC2=O ZINC000107429124 571420105 /nfs/dbraw/zinc/42/01/05/571420105.db2.gz LEUAHYHASIQBQU-SMCANUKXSA-N 1 2 605.783 5.361 10 0 KKAELO CN(CCc1ccccn1)C(=O)C[C@@H]1CCN2C[C@@H]1CCCOc1ccccc1C[N@@H+](Cc1cnc3ccccc3c1)CC2=O ZINC000107429124 571420107 /nfs/dbraw/zinc/42/01/07/571420107.db2.gz LEUAHYHASIQBQU-SMCANUKXSA-N 1 2 605.783 5.361 10 0 KKAELO CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@](=O)([C@@H](NCc1ccccc1)c1ccccc1)[C@@H]([NH2+]Cc1ccccc1)c1ccccc1 ZINC000407987031 572156305 /nfs/dbraw/zinc/15/63/05/572156305.db2.gz RAPFOZGIGRNWEG-QTQCUFQHSA-N 1 2 594.780 9.719 10 0 KKAELO CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@@](=O)([C@@H](NCc1ccccc1)c1ccccc1)[C@@H]([NH2+]Cc1ccccc1)c1ccccc1 ZINC000407987031 572156310 /nfs/dbraw/zinc/15/63/10/572156310.db2.gz RAPFOZGIGRNWEG-QTQCUFQHSA-N 1 2 594.780 9.719 10 0 KKAELO O=C(C[C@@H]1CCN2C[C@@H]1CCCOc1ccccc1C[N@@H+](Cc1ccccc1Cl)CC2=O)NCc1ccccc1 ZINC000077267066 553655276 /nfs/dbraw/zinc/65/52/76/553655276.db2.gz WLOIYSGVJYWAKB-SVBPBHIXSA-N 1 2 560.138 5.686 10 0 KKAELO O=C(C[C@@H]1CCN2C[C@@H]1CCCOc1ccccc1C[N@H+](Cc1ccccc1Cl)CC2=O)NCc1ccccc1 ZINC000077267066 553655280 /nfs/dbraw/zinc/65/52/80/553655280.db2.gz WLOIYSGVJYWAKB-SVBPBHIXSA-N 1 2 560.138 5.686 10 0 KKAELO CC[C@H](C(=O)N1CC[NH+](C[C@@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1)c1ccccc1 ZINC000023437037 553777076 /nfs/dbraw/zinc/77/70/76/553777076.db2.gz BYRSCXBEPCYZPP-RBJSKKJNSA-N 1 2 513.028 6.214 10 0 KKAELO O=C(NCc1ccccc1)c1coc(C[N@H+](CCc2c[nH]c3ccccc23)Cc2ccc3c(c2)OCO3)n1 ZINC000036065663 554164909 /nfs/dbraw/zinc/16/49/09/554164909.db2.gz AEQVZSBOKJTIMX-UHFFFAOYSA-N 1 2 508.578 5.060 10 0 KKAELO O=C(NCc1ccccc1)c1coc(C[N@@H+](CCc2c[nH]c3ccccc23)Cc2ccc3c(c2)OCO3)n1 ZINC000036065663 554164912 /nfs/dbraw/zinc/16/49/12/554164912.db2.gz AEQVZSBOKJTIMX-UHFFFAOYSA-N 1 2 508.578 5.060 10 0 KKAELO Cc1ccc(-c2nc3ccc(-c4ccccc4Cl)cn3c2C[NH+]2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1 ZINC000103386048 555374395 /nfs/dbraw/zinc/37/43/95/555374395.db2.gz POCURXAARGTKIJ-UHFFFAOYSA-N 1 2 575.109 6.276 10 0 KKAELO CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@H](C(=O)N4CC[NH+]([C@@H](c5ccccc5)c5ccc(Cl)cc5)CC4)C3)c21 ZINC000150406491 571479728 /nfs/dbraw/zinc/47/97/28/571479728.db2.gz VRUGEZJJBBMEPK-UCGGBYDDSA-N 1 2 714.126 5.736 10 0 KKAELO COc1ccc(CC[N@H+](Cc2nc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cs2)Cc2ccc(C)cc2)cc1OC ZINC000150495888 571517968 /nfs/dbraw/zinc/51/79/68/571517968.db2.gz PTYZIMSXZBRGNQ-UHFFFAOYSA-N 1 2 638.756 6.695 10 0 KKAELO COc1ccc(CC[N@@H+](Cc2nc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cs2)Cc2ccc(C)cc2)cc1OC ZINC000150495888 571517969 /nfs/dbraw/zinc/51/79/69/571517969.db2.gz PTYZIMSXZBRGNQ-UHFFFAOYSA-N 1 2 638.756 6.695 10 0 KKAELO [NH2+]=c1n(CCCOc2ccc(Br)cc2)c2ccccc2n1CCCOc1ccccc1Cl ZINC000020534027 553670967 /nfs/dbraw/zinc/67/09/67/553670967.db2.gz UOXWOFVDKXLJTH-UHFFFAOYSA-N 1 2 514.851 6.276 10 0 KKAELO CC[C@H](C(=O)N1CC[NH+](C[C@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1)c1ccccc1 ZINC000023437043 553777087 /nfs/dbraw/zinc/77/70/87/553777087.db2.gz BYRSCXBEPCYZPP-CUBQBAPOSA-N 1 2 513.028 6.214 10 0 KKAELO COc1cccc(C(=O)N2CC[NH+](Cc3cccc(-c4noc(-c5cccc(Cl)c5)n4)c3)CC2)c1C ZINC000025147456 553795611 /nfs/dbraw/zinc/79/56/11/553795611.db2.gz OVAOILUTTWXEPD-UHFFFAOYSA-N 1 2 503.002 5.332 10 0 KKAELO Cc1ccc(-c2cc(C(=O)N3CC[NH+](C/C=C/c4ccccc4)CC3)n(-c3ccc(Cl)c(Cl)c3)n2)o1 ZINC000035727565 554068775 /nfs/dbraw/zinc/06/87/75/554068775.db2.gz JXOKTPOCTFRUMJ-VMPITWQZSA-N 1 2 521.448 6.219 10 0 KKAELO Cc1cc(Cl)ccc1-c1ccc2nc(-c3ccc(Cl)cc3)c(C[NH+]3CCN(C(=O)c4ccccc4Cl)CC3)n2c1 ZINC000103435626 555417997 /nfs/dbraw/zinc/41/79/97/555417997.db2.gz AZJCYBQPAJWKOI-UHFFFAOYSA-N 1 2 589.954 7.895 10 0 KKAELO COc1cc2[nH+]ccc(Oc3ccc(NC(=O)c4cnn(-c5ccccc5)c4C(F)(F)F)cc3F)c2cc1OC ZINC000049780442 562681740 /nfs/dbraw/zinc/68/17/40/562681740.db2.gz XVUGJMRSDJSHFU-UHFFFAOYSA-N 1 2 552.484 6.640 10 0 KKAELO CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@@H](C(=O)N4CC[NH+]([C@H](c5ccccc5)c5ccc(Cl)cc5)CC4)C3)c21 ZINC000225441722 571811981 /nfs/dbraw/zinc/81/19/81/571811981.db2.gz VRUGEZJJBBMEPK-WXGMZPBLSA-N 1 2 714.126 5.736 10 0 KKAELO CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@](=O)([C@@H](NCc1ccccc1)c1ccccc1)[C@H]([NH2+]Cc1ccccc1)c1ccccc1 ZINC000407987020 572156521 /nfs/dbraw/zinc/15/65/21/572156521.db2.gz RAPFOZGIGRNWEG-GNSRZAMVSA-N 1 2 594.780 9.719 10 0 KKAELO CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@](=O)([C@@H]([NH2+]Cc1ccccc1)c1ccccc1)[C@H](NCc1ccccc1)c1ccccc1 ZINC000407987020 572156525 /nfs/dbraw/zinc/15/65/25/572156525.db2.gz RAPFOZGIGRNWEG-GNSRZAMVSA-N 1 2 594.780 9.719 10 0 KKAELO CSc1ccc(C[N@@H+]2C[C@H](Sc3ccccn3)C[C@H]2C(=O)Nc2ccc3sc(C)nc3c2)cc1 ZINC000012217800 553354390 /nfs/dbraw/zinc/35/43/90/553354390.db2.gz JZDLZLTVOBBNGM-GGAORHGYSA-N 1 2 506.722 6.096 10 0 KKAELO CSc1ccc(C[N@H+]2C[C@H](Sc3ccccn3)C[C@H]2C(=O)Nc2ccc3sc(C)nc3c2)cc1 ZINC000012217800 553354392 /nfs/dbraw/zinc/35/43/92/553354392.db2.gz JZDLZLTVOBBNGM-GGAORHGYSA-N 1 2 506.722 6.096 10 0 KKAELO COc1ccc(-c2cc(C(=O)N3CC[NH+](C/C=C/c4ccccc4)CC3)n(-c3ccc(Cl)c(Cl)c3)n2)c(OC)c1 ZINC000097956185 553836662 /nfs/dbraw/zinc/83/66/62/553836662.db2.gz ZAPIGYCQAUSJPQ-RMKNXTFCSA-N 1 2 577.512 6.335 10 0 KKAELO CC(C)N(C(=O)CSC1=[NH+][C@@H](c2ccc(F)cc2)C2=C(N1)C(=Cc1ccc(F)cc1)CCC2)c1ccccc1 ZINC000097970830 553958641 /nfs/dbraw/zinc/95/86/41/553958641.db2.gz HSARBTYRCNKWEQ-VXPXVKJGSA-N 1 2 543.683 7.662 10 0 KKAELO CC[N@H+](CCCNC(=O)CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccccc1Cl)c1cccc(C)c1 ZINC000101532460 554795050 /nfs/dbraw/zinc/79/50/50/554795050.db2.gz CBLLUOWAILAZTD-UHFFFAOYSA-N 1 2 557.098 5.020 10 0 KKAELO CC[N@@H+](CCCNC(=O)CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccccc1Cl)c1cccc(C)c1 ZINC000101532460 554795052 /nfs/dbraw/zinc/79/50/52/554795052.db2.gz CBLLUOWAILAZTD-UHFFFAOYSA-N 1 2 557.098 5.020 10 0 KKAELO Cc1ccc(-c2nc(N3CCN(S(=O)(=O)c4ccc(Br)cc4)CC3)c(Cc3ccccc3)c(C)[nH+]2)cc1 ZINC000103188894 555332512 /nfs/dbraw/zinc/33/25/12/555332512.db2.gz ZXJIYGSWZSAXOY-UHFFFAOYSA-N 1 2 577.548 5.625 10 0 KKAELO Cc1cc(-c2c(Cl)ccc(O)c2Cl)cc2nnc(Nc3ccc(S(=O)(=O)NCC[NH+]4CCCC4)cc3)nc12 ZINC000028957685 561983301 /nfs/dbraw/zinc/98/33/01/561983301.db2.gz ZWEHYQSGMOUIRZ-UHFFFAOYSA-N 1 2 573.506 5.130 10 0 KKAELO CC(C)[C@@H]([NH2+]Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1)C(=O)OCc1ccccc1 ZINC000072130416 553641787 /nfs/dbraw/zinc/64/17/87/553641787.db2.gz MGBJPNDAJWSIAT-HUESYALOSA-N 1 2 683.856 8.705 10 0 in-vitro KKAELO COc1ccc(CC(=O)N2CC[NH+](C[C@H](OCc3c(F)cccc3F)c3ccc(Cl)cc3)CC2)cc1 ZINC000023435482 553776784 /nfs/dbraw/zinc/77/67/84/553776784.db2.gz YMUJUZCXOKGNAO-MHZLTWQESA-N 1 2 515.000 5.272 10 0 KKAELO CCOc1cccc2c1cc(C(=O)N1CC[NH+](Cc3ccc4c(c3)OCO4)CC1)n2Cc1ccccc1C ZINC000035927942 554101456 /nfs/dbraw/zinc/10/14/56/554101456.db2.gz CCDKNILWKASJSI-UHFFFAOYSA-N 1 2 511.622 5.083 10 0 KKAELO Cc1nc2cc(NC(=O)[C@@H]3C[C@@H](Sc4ccc(F)cc4)C[N@@H+]3Cc3ccccc3C(F)(F)F)ccc2s1 ZINC000101774975 554837904 /nfs/dbraw/zinc/83/79/04/554837904.db2.gz SYPYTLIXZLFPLZ-QPPBQGQZSA-N 1 2 545.627 7.137 10 0 KKAELO Cc1nc2cc(NC(=O)[C@@H]3C[C@@H](Sc4ccc(F)cc4)C[N@H+]3Cc3ccccc3C(F)(F)F)ccc2s1 ZINC000101774975 554837907 /nfs/dbraw/zinc/83/79/07/554837907.db2.gz SYPYTLIXZLFPLZ-QPPBQGQZSA-N 1 2 545.627 7.137 10 0 KKAELO CN1C(=O)/C(=C/c2ccccc2Cl)Sc2ccc(C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)cc21 ZINC000058582509 562699950 /nfs/dbraw/zinc/69/99/50/562699950.db2.gz WPXADSAODKSIAP-YUMHPJSZSA-N 1 2 548.064 5.136 10 0 KKAELO CN(C)c1ccc([C@@]2(c3cc(C(C)(C)C)ccc3OCC[NH+]3CCOCC3)c3ccccc3NC2=O)cc1 ZINC000096937480 562804235 /nfs/dbraw/zinc/80/42/35/562804235.db2.gz OSGJVWISNDQDJK-YTTGMZPUSA-N 1 2 513.682 5.048 10 0 KKAELO COc1ccc(C[N@H+](CCc2ccc(OC)c(OC)c2)Cc2nc(C(=O)N[C@@H](C)c3ccccc3)cs2)cc1 ZINC000000700484 551529115 /nfs/dbraw/zinc/52/91/15/551529115.db2.gz RPWXJIMCCJUMTO-QFIPXVFZSA-N 1 2 545.705 5.905 10 0 KKAELO COc1ccc(C[N@@H+](CCc2ccc(OC)c(OC)c2)Cc2nc(C(=O)N[C@@H](C)c3ccccc3)cs2)cc1 ZINC000000700484 551529117 /nfs/dbraw/zinc/52/91/17/551529117.db2.gz RPWXJIMCCJUMTO-QFIPXVFZSA-N 1 2 545.705 5.905 10 0 KKAELO O=C(Nc1ccc2c(c1)Nc1ccccc1CC2)[C@@H]1C[C@H](Sc2ncccn2)C[N@H+]1Cc1ccccc1F ZINC000012151986 553352786 /nfs/dbraw/zinc/35/27/86/553352786.db2.gz RNBMOPOHXSXDAS-CUBQBAPOSA-N 1 2 525.653 5.832 10 0 KKAELO O=C(Nc1ccc2c(c1)Nc1ccccc1CC2)[C@@H]1C[C@H](Sc2ncccn2)C[N@@H+]1Cc1ccccc1F ZINC000012151986 553352788 /nfs/dbraw/zinc/35/27/88/553352788.db2.gz RNBMOPOHXSXDAS-CUBQBAPOSA-N 1 2 525.653 5.832 10 0 KKAELO c1ccc(C2(c3ccccc3)O[C@@H](c3cccc([C@@H]4OC(c5ccccc5)(c5ccccc5)[C@@H]5CCC[N@@H+]54)n3)N3CCC[C@H]32)cc1 ZINC000097976257 553969181 /nfs/dbraw/zinc/96/91/81/553969181.db2.gz UFOJHPHCTXHMFQ-GTKRZRNESA-N 1 2 605.782 7.956 10 0 KKAELO c1ccc(C2(c3ccccc3)O[C@@H](c3cccc([C@@H]4OC(c5ccccc5)(c5ccccc5)[C@@H]5CCC[N@H+]54)n3)N3CCC[C@H]32)cc1 ZINC000097976257 553969183 /nfs/dbraw/zinc/96/91/83/553969183.db2.gz UFOJHPHCTXHMFQ-GTKRZRNESA-N 1 2 605.782 7.956 10 0 KKAELO Cc1nc(N2CCCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c(Cc2ccc(Cl)cc2)c(C)[nH+]1 ZINC000035769472 554072642 /nfs/dbraw/zinc/07/26/42/554072642.db2.gz GRQOSNJLVBNVAN-UHFFFAOYSA-N 1 2 521.086 5.392 10 0 KKAELO C[C@@H](C(=O)OCCN1CC[NH+](CCOC(=O)[C@@H](C)c2cccc3ccccc32)CC1)c1cccc2ccccc21 ZINC000022463090 561759484 /nfs/dbraw/zinc/75/94/84/561759484.db2.gz ZLFQARCCMWUSQE-WMPKNSHKSA-N 1 2 538.688 5.604 10 0 in-man KKAELO C[C@@H](C(=O)OCC[NH+]1CCN(CCOC(=O)[C@@H](C)c2cccc3ccccc32)CC1)c1cccc2ccccc21 ZINC000022463090 561759485 /nfs/dbraw/zinc/75/94/85/561759485.db2.gz ZLFQARCCMWUSQE-WMPKNSHKSA-N 1 2 538.688 5.604 10 0 in-man KKAELO C[N@H+](Cc1nnc(-c2ccccc2)o1)Cc1cccc(OC2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)c1 ZINC000101871822 554845732 /nfs/dbraw/zinc/84/57/32/554845732.db2.gz RVCRFUOOIXXVOD-UHFFFAOYSA-N 1 2 550.581 6.071 10 0 KKAELO C[N@@H+](Cc1nnc(-c2ccccc2)o1)Cc1cccc(OC2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)c1 ZINC000101871822 554845734 /nfs/dbraw/zinc/84/57/34/554845734.db2.gz RVCRFUOOIXXVOD-UHFFFAOYSA-N 1 2 550.581 6.071 10 0 KKAELO CCc1cc(CC[C@@]2(C3CCCC3)CC(=O)C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)cc(CC)[nH+]1 ZINC000100078467 562806697 /nfs/dbraw/zinc/80/66/97/562806697.db2.gz SLVAPEZTBDBAPI-LJAQVGFWSA-N 1 2 503.647 5.124 10 0 KKAELO COc1c2c(cc3c1[C@@H](CC(=O)c1ccc(-c4ccc(C(F)(F)F)cc4Cl)o1)[N@H+](C)CC3)OCO2 ZINC000257173461 572305820 /nfs/dbraw/zinc/30/58/20/572305820.db2.gz OBNYWIIEDVBOLI-QGZVFWFLSA-N 1 2 507.892 6.158 10 0 KKAELO COc1c2c(cc3c1[C@@H](CC(=O)c1ccc(-c4ccc(C(F)(F)F)cc4Cl)o1)[N@@H+](C)CC3)OCO2 ZINC000257173461 572305821 /nfs/dbraw/zinc/30/58/21/572305821.db2.gz OBNYWIIEDVBOLI-QGZVFWFLSA-N 1 2 507.892 6.158 10 0 KKAELO Cc1ccc(-c2nc3ccc(-c4ccccc4Cl)cn3c2C[NH+]2CCN(C(=O)Nc3ccc(F)cc3F)CC2)cc1 ZINC000103252346 555344436 /nfs/dbraw/zinc/34/44/36/555344436.db2.gz RDLMBYGGLXMAJO-UHFFFAOYSA-N 1 2 572.059 7.258 10 0 KKAELO COc1cc2[nH+]ccc(Oc3ccc4c(cccc4C(=O)Nc4ccc(Cl)cc4Cl)c3)c2cc1OC ZINC000029134227 562003947 /nfs/dbraw/zinc/00/39/47/562003947.db2.gz ZKKCJZSOXOTFGY-UHFFFAOYSA-N 1 2 519.384 7.757 10 0 KKAELO Cc1cc(C)nc(S[C@H]2C[C@@H](C(=O)N3CCN(c4ccccc4F)CC3)[N@H+](Cc3ccccc3C(F)(F)F)C2)n1 ZINC000095605656 562781650 /nfs/dbraw/zinc/78/16/50/562781650.db2.gz ICHIDOVUOXDXDH-NVQXNPDNSA-N 1 2 573.660 5.335 10 0 KKAELO Cc1cc(C)nc(S[C@H]2C[C@@H](C(=O)N3CCN(c4ccccc4F)CC3)[N@@H+](Cc3ccccc3C(F)(F)F)C2)n1 ZINC000095605656 562781651 /nfs/dbraw/zinc/78/16/51/562781651.db2.gz ICHIDOVUOXDXDH-NVQXNPDNSA-N 1 2 573.660 5.335 10 0 KKAELO CN(C)c1ccc([C@]2(c3cc(C(C)(C)C)ccc3OCC[NH+]3CCOCC3)c3ccccc3NC2=O)cc1 ZINC000096937481 562804259 /nfs/dbraw/zinc/80/42/59/562804259.db2.gz OSGJVWISNDQDJK-JGCGQSQUSA-N 1 2 513.682 5.048 10 0 KKAELO Nc1ccc(/C=C/C(=O)NCc2cc3cc(-c4ccc(C(=O)N5CCC(F)(F)CC5)cc4)cc(-c4ccc(F)cc4)c3o2)c[nH+]1 ZINC000253387914 572282893 /nfs/dbraw/zinc/28/28/93/572282893.db2.gz MRFOPLWJZULAQD-SWGQDTFXSA-N 1 2 610.636 7.084 10 0 KKAELO COc1ccc(OCCC[N@H+](C)CCOc2ccc3c(c2)OCO3)c([C@@H]2Sc3ccccc3N(C)C2=O)c1 ZINC000001552136 551683978 /nfs/dbraw/zinc/68/39/78/551683978.db2.gz RKXVEXUAWGRFNP-NDEPHWFRSA-N 1 2 536.650 5.013 10 0 in-man KKAELO COc1ccc(OCCC[N@@H+](C)CCOc2ccc3c(c2)OCO3)c([C@@H]2Sc3ccccc3N(C)C2=O)c1 ZINC000001552136 551683982 /nfs/dbraw/zinc/68/39/82/551683982.db2.gz RKXVEXUAWGRFNP-NDEPHWFRSA-N 1 2 536.650 5.013 10 0 in-man KKAELO COc1cc2cc[nH+]c(Cc3ccc(C(=O)Oc4cccnc4)c(C(=O)Oc4cccnc4)c3)c2cc1OC ZINC000001481885 561675724 /nfs/dbraw/zinc/67/57/24/561675724.db2.gz AZZPTTFUCDPEKZ-UHFFFAOYSA-N 1 2 521.529 5.071 10 0 in-man KKAELO NC(=O)[C@@H]1CN(CC(=O)Nc2c(Cl)cccc2Cl)CC[N@@H+]1CCCC(c1ccc(F)cc1)c1ccc(F)cc1 ZINC000022463073 561759389 /nfs/dbraw/zinc/75/93/89/561759389.db2.gz VWXFUOAKGNJSBI-SANMLTNESA-N 1 2 575.487 5.294 10 0 in-man KKAELO NC(=O)[C@@H]1CN(CC(=O)Nc2c(Cl)cccc2Cl)CC[N@H+]1CCCC(c1ccc(F)cc1)c1ccc(F)cc1 ZINC000022463073 561759391 /nfs/dbraw/zinc/75/93/91/561759391.db2.gz VWXFUOAKGNJSBI-SANMLTNESA-N 1 2 575.487 5.294 10 0 in-man KKAELO CC[C@]12C=C(COC(=O)c3cc(OC)c(OC)c(OC)c3)n3c4ccccc4c4c3[C@H]1[N@H+](C=CC2)CC4 ZINC000103600098 555454108 /nfs/dbraw/zinc/45/41/08/555454108.db2.gz SWQGMSKLVDNQQP-DGPALRBDSA-N 1 2 500.595 5.592 10 0 in-vitro KKAELO CC[C@]12C=C(COC(=O)c3cc(OC)c(OC)c(OC)c3)n3c4ccccc4c4c3[C@H]1[N@@H+](C=CC2)CC4 ZINC000103600098 555454111 /nfs/dbraw/zinc/45/41/11/555454111.db2.gz SWQGMSKLVDNQQP-DGPALRBDSA-N 1 2 500.595 5.592 10 0 in-vitro KKAELO Nc1cc(-c2ccccc2)ccc1Cn1c[nH+]cc1CNc1ccc(-c2nc3ccccc3s2)c(-c2ccccc2)c1 ZINC000043208281 562647151 /nfs/dbraw/zinc/64/71/51/562647151.db2.gz ZGQKLJKGCUQYOG-UHFFFAOYSA-N 1 2 563.730 8.736 10 0 KKAELO O=C(C[N@@H+]1CCc2sccc2[C@@H]1c1ccc(Cl)cc1)N1CCCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1 ZINC000102840764 555081493 /nfs/dbraw/zinc/08/14/93/555081493.db2.gz BGGDUBNALOAPPM-SANMLTNESA-N 1 2 562.057 5.743 10 0 KKAELO O=C(C[N@H+]1CCc2sccc2[C@@H]1c1ccc(Cl)cc1)N1CCCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1 ZINC000102840764 555081497 /nfs/dbraw/zinc/08/14/97/555081497.db2.gz BGGDUBNALOAPPM-SANMLTNESA-N 1 2 562.057 5.743 10 0 KKAELO Nc1c2c(nn1-c1ccc(Cl)cc1)nc(N1CC[NH+](Cc3c(Cl)cccc3Cl)CC1)nc2-c1ccc(F)cc1 ZINC000103234956 555341960 /nfs/dbraw/zinc/34/19/60/555341960.db2.gz RBBWHFRTUWHQBQ-UHFFFAOYSA-N 1 2 582.898 6.486 10 0 KKAELO COc1cc2[nH+]ccc(Oc3ccc(NC(=O)N4CCN(c5ccccc5)C4=O)cc3F)c2cc1OC ZINC000045286736 562660194 /nfs/dbraw/zinc/66/01/94/562660194.db2.gz MCTIWUDXKBCHRY-UHFFFAOYSA-N 1 2 502.502 5.658 10 0 KKAELO CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@@H](C(=O)N4CC[NH+]([C@@H](c5ccccc5)c5ccc(Cl)cc5)CC4)C3)c21 ZINC000150406496 571479719 /nfs/dbraw/zinc/47/97/19/571479719.db2.gz VRUGEZJJBBMEPK-ZUKKLESISA-N 1 2 714.126 5.736 10 0 KKAELO COc1c2c(cc3c1[C@H](CC(=O)c1ccc(-c4ccc(C(F)(F)F)cc4Cl)o1)[N@H+](C)CC3)OCO2 ZINC000257173460 572305886 /nfs/dbraw/zinc/30/58/86/572305886.db2.gz OBNYWIIEDVBOLI-KRWDZBQOSA-N 1 2 507.892 6.158 10 0 KKAELO COc1c2c(cc3c1[C@H](CC(=O)c1ccc(-c4ccc(C(F)(F)F)cc4Cl)o1)[N@@H+](C)CC3)OCO2 ZINC000257173460 572305887 /nfs/dbraw/zinc/30/58/87/572305887.db2.gz OBNYWIIEDVBOLI-KRWDZBQOSA-N 1 2 507.892 6.158 10 0 KKAELO CC(C)[C@H]([NH2+]Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1)C(=O)OCc1ccccc1 ZINC000072130415 553641749 /nfs/dbraw/zinc/64/17/49/553641749.db2.gz MGBJPNDAJWSIAT-WBCKFURZSA-N 1 2 683.856 8.705 10 0 in-vitro KKAELO O=C(C[C@@H]1CCN2C[C@@H]1CCCOc1ccccc1C[N@H+](Cc1cccs1)CC2=O)NCc1ccccc1 ZINC000077267086 553655217 /nfs/dbraw/zinc/65/52/17/553655217.db2.gz NNBRBMVIZVVFAM-UIOOFZCWSA-N 1 2 531.722 5.094 10 0 KKAELO O=C(C[C@@H]1CCN2C[C@@H]1CCCOc1ccccc1C[N@@H+](Cc1cccs1)CC2=O)NCc1ccccc1 ZINC000077267086 553655221 /nfs/dbraw/zinc/65/52/21/553655221.db2.gz NNBRBMVIZVVFAM-UIOOFZCWSA-N 1 2 531.722 5.094 10 0 KKAELO O=C(OCc1ccccc1)c1cn(C2CC2)c2cc(N3CC[NH+](Cc4ccccc4)CC3)c(F)cc2c1=O ZINC000077272679 553657019 /nfs/dbraw/zinc/65/70/19/553657019.db2.gz MNWDGGWCXDXJBW-UHFFFAOYSA-N 1 2 511.597 5.155 10 0 in-vitro KKAELO COc1ccc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2nc(C(=O)NC(C)C)cs2)cc1 ZINC000035815604 554078454 /nfs/dbraw/zinc/07/84/54/554078454.db2.gz OOOCYLWRHVICJD-UHFFFAOYSA-N 1 2 513.707 6.514 10 0 KKAELO COc1ccc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2nc(C(=O)NC(C)C)cs2)cc1 ZINC000035815604 554078452 /nfs/dbraw/zinc/07/84/52/554078452.db2.gz OOOCYLWRHVICJD-UHFFFAOYSA-N 1 2 513.707 6.514 10 0 KKAELO Cc1c(C(=O)c2cccc3c(Br)cc(Br)cc23)c2cccc3c2n1[C@H](C[NH+]1CCOCC1)CO3 ZINC000014243596 561738389 /nfs/dbraw/zinc/73/83/89/561738389.db2.gz REHQOABXPFAPIU-GOSISDBHSA-N 1 2 584.308 6.125 10 0 KKAELO Cc1cc(C)nc(S[C@@H]2C[C@@H](C(=O)N(C)Cc3cc4ccccc4s3)[N@@H+](Cc3ccc(C(F)(F)F)cc3)C2)n1 ZINC000102323253 554912156 /nfs/dbraw/zinc/91/21/56/554912156.db2.gz SNAMWVXIKDGEAF-RPBOFIJWSA-N 1 2 570.706 6.721 10 0 KKAELO Cc1cc(C)nc(S[C@@H]2C[C@@H](C(=O)N(C)Cc3cc4ccccc4s3)[N@H+](Cc3ccc(C(F)(F)F)cc3)C2)n1 ZINC000102323253 554912158 /nfs/dbraw/zinc/91/21/58/554912158.db2.gz SNAMWVXIKDGEAF-RPBOFIJWSA-N 1 2 570.706 6.721 10 0 KKAELO COc1ccc(S[C@H]2C[C@@H](C(=O)Nc3ccc4c(c3)Nc3ccccc3CC4)[N@H+](Cc3cc(F)ccc3F)C2)cc1 ZINC000102401307 554919774 /nfs/dbraw/zinc/91/97/74/554919774.db2.gz PAYFBLOFHSLFPE-IUDBTDONSA-N 1 2 571.693 7.190 10 0 KKAELO COc1ccc(S[C@H]2C[C@@H](C(=O)Nc3ccc4c(c3)Nc3ccccc3CC4)[N@@H+](Cc3cc(F)ccc3F)C2)cc1 ZINC000102401307 554919776 /nfs/dbraw/zinc/91/97/76/554919776.db2.gz PAYFBLOFHSLFPE-IUDBTDONSA-N 1 2 571.693 7.190 10 0 KKAELO CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c5cc(OCC[NH+]6CCOCC6)ccc5sc4n3)cc2)no1 ZINC000049679971 562669047 /nfs/dbraw/zinc/66/90/47/562669047.db2.gz MKGMVQKQNTXMPT-UHFFFAOYSA-N 1 2 560.680 5.857 10 0 KKAELO CCc1cc(CC[C@]2(C3CCCC3)CC(=O)C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)cc(CC)[nH+]1 ZINC000100078465 562806708 /nfs/dbraw/zinc/80/67/08/562806708.db2.gz SLVAPEZTBDBAPI-GDLZYMKVSA-N 1 2 503.647 5.124 10 0 investigational KKAELO COc1ccc(CC[N@H+](Cc2nc(C(=O)N3CCc4ccccc4C3)cs2)Cc2ccc3c(c2)OCO3)cc1OC ZINC000000700770 551529089 /nfs/dbraw/zinc/52/90/89/551529089.db2.gz ADCKLLOTCIZIQY-UHFFFAOYSA-N 1 2 571.699 5.332 10 0 KKAELO COc1ccc(CC[N@@H+](Cc2nc(C(=O)N3CCc4ccccc4C3)cs2)Cc2ccc3c(c2)OCO3)cc1OC ZINC000000700770 551529090 /nfs/dbraw/zinc/52/90/90/551529090.db2.gz ADCKLLOTCIZIQY-UHFFFAOYSA-N 1 2 571.699 5.332 10 0 KKAELO O=C(O/C(=C\c1[nH+]ccn1Cc1ccc(Cl)cc1)c1ccccc1Br)c1ccccc1Br ZINC000006446033 552588408 /nfs/dbraw/zinc/58/84/08/552588408.db2.gz VQTBGMIRQNZQNG-HAHDFKILSA-N 1 2 572.684 7.465 10 0 KKAELO CC[C@@H](C(=O)N1CC[NH+](C[C@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1)c1ccccc1 ZINC000023437040 553777029 /nfs/dbraw/zinc/77/70/29/553777029.db2.gz BYRSCXBEPCYZPP-YWEHKCAJSA-N 1 2 513.028 6.214 10 0 KKAELO COc1ccc(C[N@H+](CCc2ccc(OC)c(OC)c2)Cc2nc(C(=O)N(C)CCc3ccc(OC)c(OC)c3)cs2)cc1 ZINC000103182230 555329222 /nfs/dbraw/zinc/32/92/22/555329222.db2.gz GFQBUKKXZLRBEZ-UHFFFAOYSA-N 1 2 619.784 5.746 10 0 KKAELO COc1ccc(C[N@@H+](CCc2ccc(OC)c(OC)c2)Cc2nc(C(=O)N(C)CCc3ccc(OC)c(OC)c3)cs2)cc1 ZINC000103182230 555329224 /nfs/dbraw/zinc/32/92/24/555329224.db2.gz GFQBUKKXZLRBEZ-UHFFFAOYSA-N 1 2 619.784 5.746 10 0 KKAELO Cc1c(OCC(F)(F)F)ccnc1CS(=O)(=O)c1nc2ccccc2n1Cc1[nH+]ccc(OCC(F)(F)F)c1C ZINC000077303538 553661981 /nfs/dbraw/zinc/66/19/81/553661981.db2.gz LXJWSKYRBBWSED-UHFFFAOYSA-N 1 2 588.530 5.348 10 0 in-vitro KKAELO CC[C@@H](C(=O)N1CC[NH+](C[C@@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1)c1ccccc1 ZINC000023437033 553777050 /nfs/dbraw/zinc/77/70/50/553777050.db2.gz BYRSCXBEPCYZPP-UFHPHHKVSA-N 1 2 513.028 6.214 10 0 KKAELO CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[P@](=O)([C@@H](NCc1ccccc1)c1ccccc1)[C@@H]([NH2+]Cc1ccccc1)c1ccccc1 ZINC000059530761 554406670 /nfs/dbraw/zinc/40/66/70/554406670.db2.gz RAPFOZGIGRNWEG-ZKMWXLEHSA-N 1 2 594.780 9.719 10 0 KKAELO CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[P@@](=O)([C@@H](NCc1ccccc1)c1ccccc1)[C@@H]([NH2+]Cc1ccccc1)c1ccccc1 ZINC000059530761 554406672 /nfs/dbraw/zinc/40/66/72/554406672.db2.gz RAPFOZGIGRNWEG-ZKMWXLEHSA-N 1 2 594.780 9.719 10 0 KKAELO COc1cc2[nH+]ccc(Oc3ccc4c(cccc4C(=O)Nc4ccc(C(F)(F)F)cc4)c3)c2cc1OC ZINC000029134233 562003961 /nfs/dbraw/zinc/00/39/61/562003961.db2.gz AJNJXBFIRQAVCH-UHFFFAOYSA-N 1 2 518.491 7.469 10 0 KKAELO CC(C)[C@H]1CC[C@@H](C)C[C@@H]1O[P@](=O)([C@H](NCc1ccccc1)c1ccccc1)[C@H]([NH2+]Cc1ccccc1)c1ccccc1 ZINC000407987033 572156251 /nfs/dbraw/zinc/15/62/51/572156251.db2.gz RAPFOZGIGRNWEG-YIDWBZIWSA-N 1 2 594.780 9.719 10 0 KKAELO CC(C)[C@H]1CC[C@@H](C)C[C@@H]1O[P@@](=O)([C@H](NCc1ccccc1)c1ccccc1)[C@H]([NH2+]Cc1ccccc1)c1ccccc1 ZINC000407987033 572156256 /nfs/dbraw/zinc/15/62/56/572156256.db2.gz RAPFOZGIGRNWEG-YIDWBZIWSA-N 1 2 594.780 9.719 10 0 KKAELO C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)Nc4ccc(C(C)C)c(C)c4)c3)c3c2nc[nH+]c3N)C1 ZINC000095572874 553705050 /nfs/dbraw/zinc/70/50/50/553705050.db2.gz CGJVMKJGKFEHTL-HSZRJFAPSA-N 1 2 523.641 5.109 10 0 in-vitro KKAELO COc1ccc(CC(=O)N2CC[NH+](C[C@@H](OCc3c(F)cccc3F)c3ccc(Cl)cc3)CC2)cc1 ZINC000023435478 553776802 /nfs/dbraw/zinc/77/68/02/553776802.db2.gz YMUJUZCXOKGNAO-HHHXNRCGSA-N 1 2 515.000 5.272 10 0 KKAELO CCc1[nH+]c(C)nc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c1Cc1ccc(Cl)cc1 ZINC000035769501 554072612 /nfs/dbraw/zinc/07/26/12/554072612.db2.gz KCOSMOSDHMVHKH-UHFFFAOYSA-N 1 2 521.086 5.256 10 0 KKAELO C[N@H+](Cc1nnc(-c2ccccc2)o1)Cc1cccc(OC2CCN(C(=O)c3ccc4ccccc4n3)CC2)c1 ZINC000102655790 554998704 /nfs/dbraw/zinc/99/87/04/554998704.db2.gz SGOMIZJSTNMDOF-UHFFFAOYSA-N 1 2 533.632 5.600 10 0 KKAELO C[N@@H+](Cc1nnc(-c2ccccc2)o1)Cc1cccc(OC2CCN(C(=O)c3ccc4ccccc4n3)CC2)c1 ZINC000102655790 554998705 /nfs/dbraw/zinc/99/87/05/554998705.db2.gz SGOMIZJSTNMDOF-UHFFFAOYSA-N 1 2 533.632 5.600 10 0 KKAELO COc1cc(C[N@@H+]2C[C@H](Sc3ccccn3)C[C@H]2C(=O)Nc2ccc3sc(C)nc3c2)cc(OC)c1OC ZINC000011788860 553343066 /nfs/dbraw/zinc/34/30/66/553343066.db2.gz OVUHZLHHEBJXFZ-IRLDBZIGSA-N 1 2 550.706 5.399 10 0 KKAELO COc1cc(C[N@H+]2C[C@H](Sc3ccccn3)C[C@H]2C(=O)Nc2ccc3sc(C)nc3c2)cc(OC)c1OC ZINC000011788860 553343068 /nfs/dbraw/zinc/34/30/68/553343068.db2.gz OVUHZLHHEBJXFZ-IRLDBZIGSA-N 1 2 550.706 5.399 10 0 KKAELO O=C(NCc1ccccn1)c1coc(C[N@@H+](CCc2c[nH]c3ccccc23)Cc2ccccc2Cl)n1 ZINC000036063988 554162625 /nfs/dbraw/zinc/16/26/25/554162625.db2.gz BPWKIQZAGYEDIB-UHFFFAOYSA-N 1 2 500.002 5.379 10 0 KKAELO O=C(NCc1ccccn1)c1coc(C[N@H+](CCc2c[nH]c3ccccc23)Cc2ccccc2Cl)n1 ZINC000036063988 554162628 /nfs/dbraw/zinc/16/26/28/554162628.db2.gz BPWKIQZAGYEDIB-UHFFFAOYSA-N 1 2 500.002 5.379 10 0 KKAELO CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@H](C(=O)N4CC[NH+]([C@H](c5ccccc5)c5ccc(Cl)cc5)CC4)C3)c21 ZINC000225441682 571812095 /nfs/dbraw/zinc/81/20/95/571812095.db2.gz VRUGEZJJBBMEPK-QVWWMRLHSA-N 1 2 714.126 5.736 10 0 KKAELO CCCc1[nH+]c2ccc(-c3nc4ccccc4n3C)c(C)c2n1Cc1ccc(-c2ccccc2C(=O)OC)cc1 ZINC000071973212 553639874 /nfs/dbraw/zinc/63/98/74/553639874.db2.gz WJRRPROEHFGSPK-UHFFFAOYSA-N 1 2 528.656 7.353 10 0 in-vitro KKAELO COc1ccccc1C[N@@H+](CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C(C)(C)C)cc1)C1CC1 ZINC000035842749 554081701 /nfs/dbraw/zinc/08/17/01/554081701.db2.gz MMDDNPJDMSDXII-UHFFFAOYSA-N 1 2 523.721 6.710 10 0 KKAELO COc1ccccc1C[N@H+](CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C(C)(C)C)cc1)C1CC1 ZINC000035842749 554081699 /nfs/dbraw/zinc/08/16/99/554081699.db2.gz MMDDNPJDMSDXII-UHFFFAOYSA-N 1 2 523.721 6.710 10 0 KKAELO NC(=O)[C@H]1CN(CC(=O)Nc2c(Cl)cccc2Cl)CC[N@@H+]1CCCC(c1ccc(F)cc1)c1ccc(F)cc1 ZINC000022851772 561759614 /nfs/dbraw/zinc/75/96/14/561759614.db2.gz VWXFUOAKGNJSBI-AREMUKBSSA-N 1 2 575.487 5.294 10 0 in-man KKAELO NC(=O)[C@H]1CN(CC(=O)Nc2c(Cl)cccc2Cl)CC[N@H+]1CCCC(c1ccc(F)cc1)c1ccc(F)cc1 ZINC000022851772 561759615 /nfs/dbraw/zinc/75/96/15/561759615.db2.gz VWXFUOAKGNJSBI-AREMUKBSSA-N 1 2 575.487 5.294 10 0 in-man KKAELO O=C(Nc1ccc2c(c1)Nc1ccccc1CC2)[C@@H]1C[C@H](Sc2ncccn2)C[N@H+]1Cc1cccc(Cl)c1 ZINC000100913603 554518817 /nfs/dbraw/zinc/51/88/17/554518817.db2.gz WMSHVTRZXFXTBB-LSYYVWMOSA-N 1 2 542.108 6.346 10 0 KKAELO O=C(Nc1ccc2c(c1)Nc1ccccc1CC2)[C@@H]1C[C@H](Sc2ncccn2)C[N@@H+]1Cc1cccc(Cl)c1 ZINC000100913603 554518818 /nfs/dbraw/zinc/51/88/18/554518818.db2.gz WMSHVTRZXFXTBB-LSYYVWMOSA-N 1 2 542.108 6.346 10 0 KKAELO COc1ccc(S[C@H]2C[C@@H](C(=O)Nc3ccc4c(c3)Nc3ccccc3CC4)[N@H+](Cc3c(F)cccc3F)C2)cc1 ZINC000102701319 555013125 /nfs/dbraw/zinc/01/31/25/555013125.db2.gz YYLCKJMPPQQBND-IEWVHIKDSA-N 1 2 571.693 7.190 10 0 KKAELO COc1ccc(S[C@H]2C[C@@H](C(=O)Nc3ccc4c(c3)Nc3ccccc3CC4)[N@@H+](Cc3c(F)cccc3F)C2)cc1 ZINC000102701319 555013128 /nfs/dbraw/zinc/01/31/28/555013128.db2.gz YYLCKJMPPQQBND-IEWVHIKDSA-N 1 2 571.693 7.190 10 0 KKAELO Cc1ccc(-c2nc3ccc(-c4ccccc4Cl)cn3c2C[NH+]2CCN(C(=O)COCc3ccccc3)CC2)cc1 ZINC000103373111 555368330 /nfs/dbraw/zinc/36/83/30/555368330.db2.gz OQYKJOPDOBGJKF-UHFFFAOYSA-N 1 2 565.117 6.491 10 0 KKAELO COc1cc2[nH+]ccc(Oc3ccc4c(cccc4C(=O)Nc4ccc(C(C)(C)C)cc4)c3)c2cc1OC ZINC000029134231 562003981 /nfs/dbraw/zinc/00/39/81/562003981.db2.gz GNDQXLLPZBCHBZ-UHFFFAOYSA-N 1 2 506.602 7.747 10 0 KKAELO COc1cc2[nH+]ccc(Oc3ccc4c(cccc4C(=O)Nc4cccc(C(F)(F)F)c4)c3)c2cc1OC ZINC000029134270 562004059 /nfs/dbraw/zinc/00/40/59/562004059.db2.gz BHNVCIXSNFNBSW-UHFFFAOYSA-N 1 2 518.491 7.469 10 0 KKAELO CN(Cc1ccc(-c2[nH]nc3c2Cc2ccc(CN4CC[NH+](C)CC4)cc2-3)s1)C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000036338861 562057582 /nfs/dbraw/zinc/05/75/82/562057582.db2.gz UKSRSPVTFVLKRY-UHFFFAOYSA-N 1 2 580.680 6.140 10 0 KKAELO CN(Cc1ccc(-c2n[nH]c3c2Cc2ccc(C[NH+]4CCN(C)CC4)cc2-3)s1)C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000036338861 562057583 /nfs/dbraw/zinc/05/75/83/562057583.db2.gz UKSRSPVTFVLKRY-UHFFFAOYSA-N 1 2 580.680 6.140 10 0 KKAELO COc1ccc(C[C@H]2c3c(cc(OC)c(O)c3Oc3cc4c(cc3OC)CCN(C)C4=O)CC[N@H+]2C)cc1-c1cc(C=O)ccc1O ZINC000049833487 562687812 /nfs/dbraw/zinc/68/78/12/562687812.db2.gz ZOBAYWQPWZMJPP-NDEPHWFRSA-N 1 2 638.717 5.795 10 0 in-vivo KKAELO COc1ccc(C[C@H]2c3c(cc(OC)c(O)c3Oc3cc4c(cc3OC)CCN(C)C4=O)CC[N@@H+]2C)cc1-c1cc(C=O)ccc1O ZINC000049833487 562687813 /nfs/dbraw/zinc/68/78/13/562687813.db2.gz ZOBAYWQPWZMJPP-NDEPHWFRSA-N 1 2 638.717 5.795 10 0 in-vivo KKAELO COc1cc2c(cc1OC)[C@@H](CCc1cc(F)ccc1F)[N@H+](CCNC(=O)Nc1cc(C)nc3ccccc31)CC2 ZINC000052956356 562696032 /nfs/dbraw/zinc/69/60/32/562696032.db2.gz QOASOYQYNFSWQE-GDLZYMKVSA-N 1 2 560.645 6.192 10 0 KKAELO COc1cc2c(cc1OC)[C@@H](CCc1cc(F)ccc1F)[N@@H+](CCNC(=O)Nc1cc(C)nc3ccccc31)CC2 ZINC000052956356 562696033 /nfs/dbraw/zinc/69/60/33/562696033.db2.gz QOASOYQYNFSWQE-GDLZYMKVSA-N 1 2 560.645 6.192 10 0 KKAELO CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@](=O)([C@H](NCc1ccccc1)c1ccccc1)[C@H]([NH2+]Cc1ccccc1)c1ccccc1 ZINC000198721266 571568722 /nfs/dbraw/zinc/56/87/22/571568722.db2.gz RAPFOZGIGRNWEG-MOABGDIYSA-N 1 2 594.780 9.719 10 0 KKAELO CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@@](=O)([C@H](NCc1ccccc1)c1ccccc1)[C@H]([NH2+]Cc1ccccc1)c1ccccc1 ZINC000198721266 571568723 /nfs/dbraw/zinc/56/87/23/571568723.db2.gz RAPFOZGIGRNWEG-MOABGDIYSA-N 1 2 594.780 9.719 10 0 KKAELO COc1ccc(C[N@H+](CCc2ccc(OC)c(OC)c2)Cc2nc(C(=O)N[C@H](C)c3ccccc3)cs2)cc1 ZINC000000700485 551529155 /nfs/dbraw/zinc/52/91/55/551529155.db2.gz RPWXJIMCCJUMTO-JOCHJYFZSA-N 1 2 545.705 5.905 10 0 KKAELO COc1ccc(C[N@@H+](CCc2ccc(OC)c(OC)c2)Cc2nc(C(=O)N[C@H](C)c3ccccc3)cs2)cc1 ZINC000000700485 551529157 /nfs/dbraw/zinc/52/91/57/551529157.db2.gz RPWXJIMCCJUMTO-JOCHJYFZSA-N 1 2 545.705 5.905 10 0 KKAELO COC(=O)c1ccc(C[N@@H+]2C[C@H](Sc3ccccn3)C[C@H]2C(=O)Nc2ccc3sc(C)nc3c2)cc1 ZINC000012247141 553355198 /nfs/dbraw/zinc/35/51/98/553355198.db2.gz PPWHHNXKFAYPQS-GGAORHGYSA-N 1 2 518.664 5.160 10 0 KKAELO COC(=O)c1ccc(C[N@H+]2C[C@H](Sc3ccccn3)C[C@H]2C(=O)Nc2ccc3sc(C)nc3c2)cc1 ZINC000012247141 553355199 /nfs/dbraw/zinc/35/51/99/553355199.db2.gz PPWHHNXKFAYPQS-GGAORHGYSA-N 1 2 518.664 5.160 10 0 KKAELO O=C(C[C@@H]1CCN2C[C@@H]1CCCOc1ccccc1C[N@H+](Cc1ccsc1)CC2=O)NCc1ccccc1 ZINC000077267093 553655070 /nfs/dbraw/zinc/65/50/70/553655070.db2.gz NESTWXXFSRUIAB-SVBPBHIXSA-N 1 2 531.722 5.094 10 0 KKAELO O=C(C[C@@H]1CCN2C[C@@H]1CCCOc1ccccc1C[N@@H+](Cc1ccsc1)CC2=O)NCc1ccccc1 ZINC000077267093 553655074 /nfs/dbraw/zinc/65/50/74/553655074.db2.gz NESTWXXFSRUIAB-SVBPBHIXSA-N 1 2 531.722 5.094 10 0 KKAELO CC(C)N(C(=O)CSC1=[NH+][C@H](c2ccc(F)cc2)C2=C(N1)C(=Cc1ccc(F)cc1)CCC2)c1ccccc1 ZINC000097970831 553958652 /nfs/dbraw/zinc/95/86/52/553958652.db2.gz HSARBTYRCNKWEQ-LPLIBWRKSA-N 1 2 543.683 7.662 10 0 KKAELO COCCCOc1ccnc(CSc2nc3ccccc3n2Cc2[nH+]ccc(OCCCOC)c2C)c1C ZINC000059025052 554371772 /nfs/dbraw/zinc/37/17/72/554371772.db2.gz YULGRACUPORTPS-UHFFFAOYSA-N 1 2 536.698 5.614 10 0 in-vitro KKAELO O=C(C[N@@H+]1CCc2sccc2[C@H]1c1ccc(Cl)cc1)N1CCCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1 ZINC000102840760 555081501 /nfs/dbraw/zinc/08/15/01/555081501.db2.gz BGGDUBNALOAPPM-AREMUKBSSA-N 1 2 562.057 5.743 10 0 KKAELO O=C(C[N@H+]1CCc2sccc2[C@H]1c1ccc(Cl)cc1)N1CCCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1 ZINC000102840760 555081505 /nfs/dbraw/zinc/08/15/05/555081505.db2.gz BGGDUBNALOAPPM-AREMUKBSSA-N 1 2 562.057 5.743 10 0 KKAELO O=C(NCCc1ccccn1)c1coc(C[N@@H+](CCc2c[nH]c3ccccc23)Cc2cccc(C(F)(F)F)c2)n1 ZINC000103044477 555227493 /nfs/dbraw/zinc/22/74/93/555227493.db2.gz NUYXFQGVNFIQBF-UHFFFAOYSA-N 1 2 547.581 5.787 10 0 KKAELO O=C(NCCc1ccccn1)c1coc(C[N@H+](CCc2c[nH]c3ccccc23)Cc2cccc(C(F)(F)F)c2)n1 ZINC000103044477 555227495 /nfs/dbraw/zinc/22/74/95/555227495.db2.gz NUYXFQGVNFIQBF-UHFFFAOYSA-N 1 2 547.581 5.787 10 0 KKAELO O=S(=O)(c1ccc(F)cc1)N1CC[NH+](Cc2c(-c3ccccc3)nc3ccc(-c4cc5ccccc5s4)cn32)CC1 ZINC000103398483 555385295 /nfs/dbraw/zinc/38/52/95/555385295.db2.gz GULRMENFILRPDU-UHFFFAOYSA-N 1 2 582.726 6.529 10 0 KKAELO COc1cc2[nH+]ccc(Oc3ccc4c(cccc4C(=O)Nc4cc(Cl)cc(Cl)c4)c3)c2cc1OC ZINC000029134185 562003941 /nfs/dbraw/zinc/00/39/41/562003941.db2.gz BKAAQZGABWDEOR-UHFFFAOYSA-N 1 2 519.384 7.757 10 0 KKAELO COc1cc2[nH+]ccc(Oc3ccc4c(cccc4C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)c2cc1OC ZINC000029134181 562003976 /nfs/dbraw/zinc/00/39/76/562003976.db2.gz VRCIHFWWWZMRPH-UHFFFAOYSA-N 1 2 552.936 8.122 10 0 KKAELO C[C@@H](C(=O)OCCN1CC[NH+](CCOC(=O)[C@H](C)c2cccc3ccccc32)CC1)c1cccc2ccccc21 ZINC000072266772 562732981 /nfs/dbraw/zinc/73/29/81/562732981.db2.gz ZLFQARCCMWUSQE-CLJLJLNGSA-N 1 2 538.688 5.604 10 0 in-man KKAELO CCOC(=O)C=C(NC(=O)Nc1ccc(Cl)cc1Cl)[NH2+]N(C)c1ncc(C(F)(F)F)cc1Cl ZINC000102677451 562813270 /nfs/dbraw/zinc/81/32/70/562813270.db2.gz HXKDPAQVHOEUNL-NVNXTCNLSA-N 1 2 526.730 5.228 10 0 KKAELO COC(=O)c1cc2cc(NCc3cc(NC(=O)c4cc(-n5c[nH+]c(C)c5)cc(C(F)(F)F)c4)ccc3C)c[nH]c-2n1 ZINC000166672512 562850476 /nfs/dbraw/zinc/85/04/76/562850476.db2.gz PGQWALGGBUYLQF-UHFFFAOYSA-N 1 2 562.552 6.035 10 0 KKAELO