smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CC[NH+](C)CC4)o3)c(=O)n2[C@H]1c1cc(OC)ccc1OC ZINC000000685313 551525623 /nfs/dbraw/zinc/52/56/23/551525623.db2.gz PQKCSZJAFMCFBW-YVVITCHPSA-N 1 1 552.653 2.160 50 0 KEAAMO CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CC[NH+](C)CC4)o3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC ZINC000000685314 551525840 /nfs/dbraw/zinc/52/58/40/551525840.db2.gz PQKCSZJAFMCFBW-GJISQHIDSA-N 1 1 552.653 2.160 50 0 KEAAMO CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CC[NH+](C)CC4)o3)c(=O)n2[C@H]1c1ccccc1OC ZINC000000685324 551525847 /nfs/dbraw/zinc/52/58/47/551525847.db2.gz XBHXKOIZLLIIKT-RTWFUWSXSA-N 1 1 522.627 2.152 50 0 KEAAMO CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CC[NH+](C)CC4)o3)c(=O)n2[C@@H]1c1ccccc1OC ZINC000000685326 551525826 /nfs/dbraw/zinc/52/58/26/551525826.db2.gz XBHXKOIZLLIIKT-OFVJEAJMSA-N 1 1 522.627 2.152 50 0 KEAAMO CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CC[NH+](C)CC4)o3)c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000000685332 551525829 /nfs/dbraw/zinc/52/58/29/551525829.db2.gz DTBCDNZRUGLABZ-RTWFUWSXSA-N 1 1 522.627 2.152 50 0 KEAAMO CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CC[NH+](C)CC4)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000000685334 551525812 /nfs/dbraw/zinc/52/58/12/551525812.db2.gz DTBCDNZRUGLABZ-OFVJEAJMSA-N 1 1 522.627 2.152 50 0 KEAAMO CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CC[NH+](C)CC4)o3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 ZINC000000685336 551525778 /nfs/dbraw/zinc/52/57/78/551525778.db2.gz MLYBGHPZIBZTNA-YVVITCHPSA-N 1 1 552.653 2.160 50 0 KEAAMO CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CC[NH+](C)CC4)o3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 ZINC000000685338 551525805 /nfs/dbraw/zinc/52/58/05/551525805.db2.gz MLYBGHPZIBZTNA-GJISQHIDSA-N 1 1 552.653 2.160 50 0 KEAAMO CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CC[NH+](C)CC4)o3)c(=O)n2[C@H]1c1ccc(F)cc1 ZINC000000685360 551525809 /nfs/dbraw/zinc/52/58/09/551525809.db2.gz YAKACQBIFZKQDQ-WNPPMXKSSA-N 1 1 510.591 2.282 50 0 KEAAMO CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CC[NH+](C)CC4)o3)c(=O)n2[C@@H]1c1ccc(F)cc1 ZINC000000685362 551525817 /nfs/dbraw/zinc/52/58/17/551525817.db2.gz YAKACQBIFZKQDQ-HVQRGMKJSA-N 1 1 510.591 2.282 50 0 KEAAMO CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(N4CC[NH+](C)CC4)o3)c(=O)n2[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000000685380 551525781 /nfs/dbraw/zinc/52/57/81/551525781.db2.gz LVMHPRIXWLGHEH-VWLOTQADSA-N 1 1 582.679 2.169 50 0 KEAAMO CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(N4CC[NH+](C)CC4)o3)c(=O)n2[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000000685382 551525785 /nfs/dbraw/zinc/52/57/85/551525785.db2.gz LVMHPRIXWLGHEH-RUZDIDTESA-N 1 1 582.679 2.169 50 0 KEAAMO CNC(=O)c1c2c(sc1NC(=O)c1ccc(S(=O)(=O)N3CCOCC3)cc1)C[N@@H+](C(C)C)CC2 ZINC000002725200 552166889 /nfs/dbraw/zinc/16/68/89/552166889.db2.gz IJWCRMDRERMCIC-UHFFFAOYSA-N 1 1 506.650 2.147 50 0 KEAAMO CNC(=O)c1c2c(sc1NC(=O)c1ccc(S(=O)(=O)N3CCOCC3)cc1)C[N@H+](C(C)C)CC2 ZINC000002725200 552166886 /nfs/dbraw/zinc/16/68/86/552166886.db2.gz IJWCRMDRERMCIC-UHFFFAOYSA-N 1 1 506.650 2.147 50 0 KEAAMO CC[N@H+]1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)O[C@@H](C)C4)cc3)c2C(N)=O)C1 ZINC000003007080 552254739 /nfs/dbraw/zinc/25/47/39/552254739.db2.gz YSABFGJJUNTTEZ-GJZGRUSLSA-N 1 1 506.650 2.275 50 0 KEAAMO CC[N@@H+]1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)O[C@@H](C)C4)cc3)c2C(N)=O)C1 ZINC000003007080 552254738 /nfs/dbraw/zinc/25/47/38/552254738.db2.gz YSABFGJJUNTTEZ-GJZGRUSLSA-N 1 1 506.650 2.275 50 0 KEAAMO C[N@H+]1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c43)C[C@H]21 ZINC000003978005 552424489 /nfs/dbraw/zinc/42/44/89/552424489.db2.gz LUZRJRNZXALNLM-JGRZULCMSA-N 1 1 583.689 2.081 50 0 fda KEAAMO CC[N@H+]1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)O[C@H](C)C4)cc3)c2C(N)=O)C1 ZINC000004177744 552445390 /nfs/dbraw/zinc/44/53/90/552445390.db2.gz YSABFGJJUNTTEZ-HUUCEWRRSA-N 1 1 506.650 2.275 50 0 KEAAMO CC[N@@H+]1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)O[C@H](C)C4)cc3)c2C(N)=O)C1 ZINC000004177744 552445387 /nfs/dbraw/zinc/44/53/87/552445387.db2.gz YSABFGJJUNTTEZ-HUUCEWRRSA-N 1 1 506.650 2.275 50 0 KEAAMO CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CC[N@@H+](C(C)C)C4)cc2)CC1 ZINC000004177804 552445650 /nfs/dbraw/zinc/44/56/50/552445650.db2.gz XZNIZCMGWNJDIL-UHFFFAOYSA-N 1 1 563.702 2.329 50 0 KEAAMO CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CC[N@H+](C(C)C)C4)cc2)CC1 ZINC000004177804 552445648 /nfs/dbraw/zinc/44/56/48/552445648.db2.gz XZNIZCMGWNJDIL-UHFFFAOYSA-N 1 1 563.702 2.329 50 0 KEAAMO COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CC[N@@H+](C(C)C)C3)cc1 ZINC000004177829 552445897 /nfs/dbraw/zinc/44/58/97/552445897.db2.gz FTEWUMQUBFHKLT-UHFFFAOYSA-N 1 1 538.692 2.149 50 0 KEAAMO COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CC[N@H+](C(C)C)C3)cc1 ZINC000004177829 552445896 /nfs/dbraw/zinc/44/58/96/552445896.db2.gz FTEWUMQUBFHKLT-UHFFFAOYSA-N 1 1 538.692 2.149 50 0 KEAAMO CN(C)C[C@@H](O)COc1ccc(S(=O)(=O)c2ccc(OC[C@H](O)C[NH+](C)C)c(Cl)c2)cc1Cl ZINC000006182950 552562574 /nfs/dbraw/zinc/56/25/74/552562574.db2.gz IODCNPPFMILXEB-HZPDHXFCSA-N 1 1 521.463 2.429 50 0 KEAAMO CN(C)C[C@H](O)COc1ccc(S(=O)(=O)c2ccc(OC[C@@H](O)C[NH+](C)C)c(Cl)c2)cc1Cl ZINC000006182951 552562528 /nfs/dbraw/zinc/56/25/28/552562528.db2.gz IODCNPPFMILXEB-HOTGVXAUSA-N 1 1 521.463 2.429 50 0 KEAAMO CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CC[NH+](C)CC4)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC ZINC000008399800 553002023 /nfs/dbraw/zinc/00/20/23/553002023.db2.gz SSVTYXHAQSYDSS-UQTDQPHJSA-N 1 1 552.653 2.160 50 0 KEAAMO CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CC[NH+](C)CC4)o3)c(=O)n2[C@H]1c1ccc(OC)cc1OC ZINC000008399803 553002069 /nfs/dbraw/zinc/00/20/69/553002069.db2.gz SSVTYXHAQSYDSS-YHHBSCGTSA-N 1 1 552.653 2.160 50 0 KEAAMO CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CC[NH+](C)CC4)o3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC ZINC000008399806 553002035 /nfs/dbraw/zinc/00/20/35/553002035.db2.gz PQKCSZJAFMCFBW-UQTDQPHJSA-N 1 1 552.653 2.160 50 0 KEAAMO CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CC[NH+](C)CC4)o3)c(=O)n2[C@H]1c1cc(OC)ccc1OC ZINC000008399808 553002085 /nfs/dbraw/zinc/00/20/85/553002085.db2.gz PQKCSZJAFMCFBW-YHHBSCGTSA-N 1 1 552.653 2.160 50 0 KEAAMO CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CC[NH+](C)CC4)o3)c(=O)n2[C@@H]1c1cccc(OC)c1 ZINC000008399815 553002002 /nfs/dbraw/zinc/00/20/02/553002002.db2.gz SYJURCORJQPLMF-MWKGPOOMSA-N 1 1 522.627 2.152 50 0 KEAAMO CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CC[NH+](C)CC4)o3)c(=O)n2[C@H]1c1cccc(OC)c1 ZINC000008399819 553002029 /nfs/dbraw/zinc/00/20/29/553002029.db2.gz SYJURCORJQPLMF-VGBYGFDOSA-N 1 1 522.627 2.152 50 0 KEAAMO CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CC[NH+](C)CC4)o3)c(=O)n2[C@@H]1c1ccccc1OC ZINC000008399822 553002401 /nfs/dbraw/zinc/00/24/01/553002401.db2.gz XBHXKOIZLLIIKT-MWKGPOOMSA-N 1 1 522.627 2.152 50 0 KEAAMO CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CC[NH+](C)CC4)o3)c(=O)n2[C@H]1c1ccccc1OC ZINC000008399824 553002283 /nfs/dbraw/zinc/00/22/83/553002283.db2.gz XBHXKOIZLLIIKT-VGBYGFDOSA-N 1 1 522.627 2.152 50 0 KEAAMO CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CC[NH+](C)CC4)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000008399830 553002358 /nfs/dbraw/zinc/00/23/58/553002358.db2.gz DTBCDNZRUGLABZ-MWKGPOOMSA-N 1 1 522.627 2.152 50 0 KEAAMO CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CC[NH+](C)CC4)o3)c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000008399834 553002344 /nfs/dbraw/zinc/00/23/44/553002344.db2.gz DTBCDNZRUGLABZ-VGBYGFDOSA-N 1 1 522.627 2.152 50 0 KEAAMO CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CC[NH+](C)CC4)o3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 ZINC000008399838 553002280 /nfs/dbraw/zinc/00/22/80/553002280.db2.gz MLYBGHPZIBZTNA-UQTDQPHJSA-N 1 1 552.653 2.160 50 0 KEAAMO CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CC[NH+](C)CC4)o3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 ZINC000008399842 553002364 /nfs/dbraw/zinc/00/23/64/553002364.db2.gz MLYBGHPZIBZTNA-YHHBSCGTSA-N 1 1 552.653 2.160 50 0 KEAAMO CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CC[NH+](C)CC4)o3)c(=O)n2[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000008399879 553002338 /nfs/dbraw/zinc/00/23/38/553002338.db2.gz LVMHPRIXWLGHEH-UQTDQPHJSA-N 1 1 582.679 2.169 50 0 KEAAMO CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CC[NH+](C)CC4)o3)c(=O)n2[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000008399883 553002319 /nfs/dbraw/zinc/00/23/19/553002319.db2.gz LVMHPRIXWLGHEH-YHHBSCGTSA-N 1 1 582.679 2.169 50 0 KEAAMO CCCC[N@@H+](CC)CCNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCC(C)CC3)c2c1=O ZINC000008591367 553082500 /nfs/dbraw/zinc/08/25/00/553082500.db2.gz RXQZYNODZDCCKV-UHFFFAOYSA-N 1 1 511.714 2.425 50 0 KEAAMO NC(=O)C1([NH+]2CCCCC2)CCN(c2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccccc32)CC1 ZINC000008756683 553135894 /nfs/dbraw/zinc/13/58/94/553135894.db2.gz VURSFZWRBGQBNR-UHFFFAOYSA-N 1 1 519.631 2.421 50 0 KEAAMO CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CC[NH+](C)CC4)o3)c(=O)n2[C@@H]1c1ccc(F)cc1 ZINC000008767140 553139330 /nfs/dbraw/zinc/13/93/30/553139330.db2.gz YAKACQBIFZKQDQ-QFXGEWDLSA-N 1 1 510.591 2.282 50 0 KEAAMO CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CC[NH+](C)CC4)o3)c(=O)n2[C@H]1c1ccc(F)cc1 ZINC000008767142 553139349 /nfs/dbraw/zinc/13/93/49/553139349.db2.gz YAKACQBIFZKQDQ-FIWMFUAISA-N 1 1 510.591 2.282 50 0 KEAAMO C[N@@H+](CCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCCC3)cc21)Cc1ccccc1 ZINC000008812729 553150058 /nfs/dbraw/zinc/15/00/58/553150058.db2.gz ZSFWADBMENEWDI-UHFFFAOYSA-N 1 1 502.662 2.158 50 0 KEAAMO O=S(=O)(c1ccc(OC[C@@H](O)CN2CCCC2)cc1)c1ccc(OC[C@@H](O)C[NH+]2CCCC2)cc1 ZINC000008837579 553164099 /nfs/dbraw/zinc/16/40/99/553164099.db2.gz YQZZOJQXOBJQSE-VXKWHMMOSA-N 1 1 504.649 2.190 50 0 KEAAMO CC[N@H+]1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)O[C@@H](C)C4)cc3)c2C(N)=O)C1 ZINC000008880968 553175978 /nfs/dbraw/zinc/17/59/78/553175978.db2.gz YSABFGJJUNTTEZ-GASCZTMLSA-N 1 1 506.650 2.275 50 0 KEAAMO CC[N@@H+]1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)O[C@@H](C)C4)cc3)c2C(N)=O)C1 ZINC000008880968 553175976 /nfs/dbraw/zinc/17/59/76/553175976.db2.gz YSABFGJJUNTTEZ-GASCZTMLSA-N 1 1 506.650 2.275 50 0 KEAAMO COCCC[N@@H+](CCNC(=O)c1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1)Cc1ccco1 ZINC000009530030 553277525 /nfs/dbraw/zinc/27/75/25/553277525.db2.gz SWMLVEKARQSGNY-RTWAWAEBSA-N 1 1 506.650 2.228 50 0 KEAAMO COCCC[N@@H+](CCNC(=O)c1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1)Cc1ccco1 ZINC000009530031 553277535 /nfs/dbraw/zinc/27/75/35/553277535.db2.gz SWMLVEKARQSGNY-SFTDATJTSA-N 1 1 506.650 2.228 50 0 KEAAMO Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)NCCC[NH+]2CCN(c3ccccc3F)CC2)CC1 ZINC000009561627 553281335 /nfs/dbraw/zinc/28/13/35/553281335.db2.gz IDTKPJXRKHVMQD-UHFFFAOYSA-N 1 1 507.632 2.160 50 0 KEAAMO C[C@@H]1CCC[N@@H+](CCCNC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)C1 ZINC000009610486 553288758 /nfs/dbraw/zinc/28/87/58/553288758.db2.gz TZZVQRFKESSWCO-DENIHFKCSA-N 1 1 514.648 2.259 50 0 KEAAMO C[C@H]1CCC[N@@H+](CCCNC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)C1 ZINC000009610487 553288718 /nfs/dbraw/zinc/28/87/18/553288718.db2.gz TZZVQRFKESSWCO-SIKLNZKXSA-N 1 1 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ZINC000014993677 1066426380 /nfs/dbraw/zinc/42/63/80/1066426380.db2.gz GQAMRZZDBAEPFX-QHCPKHFHSA-N 1 1 518.655 2.230 50 0 KEAAMO Cc1ccc(F)cc1S(=O)(=O)N1CCN(CCOc2cccc(C[N@@H+](C)C[C@H]3CCC(=O)N3)c2)CC1 ZINC000014993680 1066426430 /nfs/dbraw/zinc/42/64/30/1066426430.db2.gz GQAMRZZDBAEPFX-HSZRJFAPSA-N 1 1 518.655 2.230 50 0 KEAAMO C[N@H+](Cc1cccc(OCCN2CCN(C(=O)c3ccc(N4CCOCC4)cc3)CC2)c1)C[C@@H]1CCC(=O)N1 ZINC000015000762 1066426151 /nfs/dbraw/zinc/42/61/51/1066426151.db2.gz BKKBZOWEUYCKPT-SANMLTNESA-N 1 1 535.689 2.070 50 0 KEAAMO C[N@H+](Cc1cccc(OCCN2CCN(C(=O)c3ccc(N4CCOCC4)cc3)CC2)c1)C[C@H]1CCC(=O)N1 ZINC000015000765 1066426245 /nfs/dbraw/zinc/42/62/45/1066426245.db2.gz BKKBZOWEUYCKPT-AREMUKBSSA-N 1 1 535.689 2.070 50 0 KEAAMO COc1ccccc1-c1ccc(C(=O)NCCN2CCOCC2)c(N2CCC([N@H+]3CCC[C@@H](CO)C3)CC2)n1 ZINC000015069436 553527388 /nfs/dbraw/zinc/52/73/88/553527388.db2.gz IWDXWJUXCMVESW-HSZRJFAPSA-N 1 1 537.705 2.492 50 0 KEAAMO COc1ccccc1-c1ccc(C(=O)NCCN2CCOCC2)c(N2CCC([N@H+]3CCC[C@H](CO)C3)CC2)n1 ZINC000015069438 553527382 /nfs/dbraw/zinc/52/73/82/553527382.db2.gz IWDXWJUXCMVESW-QHCPKHFHSA-N 1 1 537.705 2.492 50 0 KEAAMO C[C@@H]1[NH2+][C@@]2(c3ccccc3N(CC(=O)N3CCOCC3)C2=O)[C@@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@H]21 ZINC000015319910 553531796 /nfs/dbraw/zinc/53/17/96/553531796.db2.gz FVTZFOPRUPQXSV-SFCTUALJSA-N 1 1 524.577 2.038 50 0 KEAAMO COc1ccc(OC)c(NC(=O)[C@@H]2C[C@@H](CC(N)=O)[NH2+][C@]23c2cc(Br)ccc2NC3=O)c1 ZINC000015972636 553547827 /nfs/dbraw/zinc/54/78/27/553547827.db2.gz SQWAPGHVFYOHHN-FIKRCHLTSA-N 1 1 503.353 2.106 50 0 KEAAMO COc1ccc(OC)c(NC(=O)[C@@H]2C[C@H](CC(N)=O)[NH2+][C@]23c2cc(Br)ccc2NC3=O)c1 ZINC000015972639 553547820 /nfs/dbraw/zinc/54/78/20/553547820.db2.gz SQWAPGHVFYOHHN-XTCJLCLGSA-N 1 1 503.353 2.106 50 0 KEAAMO C=CCOc1ccc(CC2(C[N@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)C(=O)N(C)C(=O)N(C)C2=O)cc1 ZINC000016035966 1066354575 /nfs/dbraw/zinc/35/45/75/1066354575.db2.gz NIGRPUQKLBRZCR-RTWAWAEBSA-N 1 1 504.587 2.112 50 0 KEAAMO CC[NH+]1CCN(C(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)CC1 ZINC000016361040 553561027 /nfs/dbraw/zinc/56/10/27/553561027.db2.gz VZCOPCGLHOZBSG-UHFFFAOYSA-N 1 1 507.609 2.080 50 0 KEAAMO O=C(CNS(=O)(=O)c1ccccc1)NCC(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000016426604 553563169 /nfs/dbraw/zinc/56/31/69/553563169.db2.gz BCICXRSBBUPLDW-UHFFFAOYSA-N 1 1 506.628 2.015 50 0 KEAAMO CC[C@]12C=CC[N@H+]3CC[C@]4(c5cc(Br)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32 ZINC000017307510 553593141 /nfs/dbraw/zinc/59/31/41/553593141.db2.gz OTYOQSWRKXGMLS-IYJDUVQVSA-N 1 1 535.435 2.404 50 0 biogenic KEAAMO COc1cccc(OC)c1C(=O)N1CCN(CCOc2cccc(C[N@@H+](C)C[C@@H]3CCC(=O)N3)c2)CC1 ZINC000019228497 553612796 /nfs/dbraw/zinc/61/27/96/553612796.db2.gz HYWNUTJZVLVYSQ-QFIPXVFZSA-N 1 1 510.635 2.251 50 0 KEAAMO COc1cccc(OC)c1C(=O)N1CCN(CCOc2cccc(C[N@@H+](C)C[C@H]3CCC(=O)N3)c2)CC1 ZINC000019228499 553612734 /nfs/dbraw/zinc/61/27/34/553612734.db2.gz HYWNUTJZVLVYSQ-JOCHJYFZSA-N 1 1 510.635 2.251 50 0 KEAAMO CC(C)Oc1ccc(CC2(C[N@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)C(=O)N(C)C(=O)N(C)C2=O)cc1 ZINC000019703443 553615302 /nfs/dbraw/zinc/61/53/02/553615302.db2.gz DYCDENDPVZVNHK-RTWAWAEBSA-N 1 1 506.603 2.334 50 0 biogenic KEAAMO COc1ccc(CCNC(=O)c2c(N)n(CC[NH+]3CCOCC3)c3nc4ccccc4nc32)cc1OC ZINC000019939260 553638203 /nfs/dbraw/zinc/63/82/03/553638203.db2.gz PEGKGULYAXFYSA-UHFFFAOYSA-N 1 1 504.591 2.489 50 0 KEAAMO CC1CCN(S(=O)(=O)c2ccc3ncn(CC(=O)N4CC[NH+](Cc5ccccc5)CC4)c(=O)c3c2)CC1 ZINC000020104547 553688737 /nfs/dbraw/zinc/68/87/37/553688737.db2.gz UVJRWRRZBVAHSG-UHFFFAOYSA-N 1 1 523.659 2.162 50 0 KEAAMO COc1ccc(-n2nc(C(=O)NCC(=O)N3CC[NH+](Cc4ccccc4)CC3)c3ccccc3c2=O)cc1 ZINC000020107276 553690159 /nfs/dbraw/zinc/69/01/59/553690159.db2.gz ZCJYSMWTBOGGFT-UHFFFAOYSA-N 1 1 511.582 2.469 50 0 KEAAMO Cc1sc2ncn(CC(=O)N3CC[NH+](Cc4ccccc4)CC3)c(=O)c2c1S(=O)(=O)N1CCCCC1 ZINC000020108736 553691432 /nfs/dbraw/zinc/69/14/32/553691432.db2.gz RSHBAVMMPQJMBK-UHFFFAOYSA-N 1 1 529.688 2.285 50 0 KEAAMO COc1ccc([C@@H]2[C@@H](C(=O)NCCC[NH+]3CCOCC3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1OC ZINC000020112546 553694605 /nfs/dbraw/zinc/69/46/05/553694605.db2.gz WFPHWJXKGYDTHL-IZZNHLLZSA-N 1 1 527.618 2.470 50 0 KEAAMO COc1ccc([C@H]2[C@@H](C(=O)NCCC[NH+]3CCOCC3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1OC ZINC000020112549 553694485 /nfs/dbraw/zinc/69/44/85/553694485.db2.gz WFPHWJXKGYDTHL-UIOOFZCWSA-N 1 1 527.618 2.470 50 0 KEAAMO COc1ccc([C@@H]2[C@H](C(=O)NCCC[NH+]3CCOCC3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1OC ZINC000020112552 553694597 /nfs/dbraw/zinc/69/45/97/553694597.db2.gz WFPHWJXKGYDTHL-CLJLJLNGSA-N 1 1 527.618 2.470 50 0 KEAAMO COc1ccc([C@H]2[C@H](C(=O)NCCC[NH+]3CCOCC3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1OC ZINC000020112555 553694576 /nfs/dbraw/zinc/69/45/76/553694576.db2.gz WFPHWJXKGYDTHL-FTJBHMTQSA-N 1 1 527.618 2.470 50 0 KEAAMO Cc1ccc(-c2nn(CC(=O)N3CC[NH+](C)CC3)c(=O)c3ccccc32)cc1S(=O)(=O)N1CCCCC1 ZINC000020150075 553594966 /nfs/dbraw/zinc/59/49/66/553594966.db2.gz XGWBQMRNZFHHMG-UHFFFAOYSA-N 1 1 523.659 2.321 50 0 KEAAMO O=C(NCCC[NH+]1CCOCC1)[C@H](NS(=O)(=O)c1ccc(Br)s1)c1ccccc1 ZINC000020154209 553598674 /nfs/dbraw/zinc/59/86/74/553598674.db2.gz UPTMMPNJFXDIRG-GOSISDBHSA-N 1 1 502.456 2.369 50 0 KEAAMO O=C(NCCC[NH+]1CCOCC1)[C@@H](NS(=O)(=O)c1ccc(Br)s1)c1ccccc1 ZINC000020154211 553598591 /nfs/dbraw/zinc/59/85/91/553598591.db2.gz UPTMMPNJFXDIRG-SFHVURJKSA-N 1 1 502.456 2.369 50 0 KEAAMO O=C(COc1ccc(-c2cccs2)cc1C[NH+]1CCN(c2ncccn2)CC1)N[C@@H]1CCS(=O)(=O)C1 ZINC000020168679 553601342 /nfs/dbraw/zinc/60/13/42/553601342.db2.gz DVLMSYKDPIRXDU-OAQYLSRUSA-N 1 1 527.672 2.209 50 0 KEAAMO O=C(COc1ccc(-c2cccs2)cc1C[NH+]1CCN(c2ncccn2)CC1)N[C@H]1CCS(=O)(=O)C1 ZINC000020168690 553601382 /nfs/dbraw/zinc/60/13/82/553601382.db2.gz DVLMSYKDPIRXDU-NRFANRHFSA-N 1 1 527.672 2.209 50 0 KEAAMO Cc1noc(C)c1S(=O)(=O)N1CCC[C@@H](C(=O)NCCC[NH+]2CCN(Cc3ccccc3)CC2)C1 ZINC000020215886 553614109 /nfs/dbraw/zinc/61/41/09/553614109.db2.gz JJPXOHMKFGACLA-HSZRJFAPSA-N 1 1 503.669 2.016 50 0 KEAAMO Cc1noc(C)c1S(=O)(=O)N1CCC[C@H](C(=O)NCCC[NH+]2CCN(Cc3ccccc3)CC2)C1 ZINC000020215889 553614089 /nfs/dbraw/zinc/61/40/89/553614089.db2.gz JJPXOHMKFGACLA-QHCPKHFHSA-N 1 1 503.669 2.016 50 0 KEAAMO CC1CCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3CC(=O)N2CC[NH+](Cc3ccccc3)CC2)CC1 ZINC000020323300 553638212 /nfs/dbraw/zinc/63/82/12/553638212.db2.gz LHQIOIGXEZQFMP-UHFFFAOYSA-N 1 1 512.632 2.360 50 0 KEAAMO COc1cccc(C(=O)N2CCN(CCOc3cccc(C[N@@H+](C)C[C@@H]4CCC(=O)N4)c3)CC2)c1OC ZINC000020351605 1066215308 /nfs/dbraw/zinc/21/53/08/1066215308.db2.gz KZZSIBPTKOBNOL-QFIPXVFZSA-N 1 1 510.635 2.251 50 0 KEAAMO COc1cccc(C(=O)N2CCN(CCOc3cccc(C[N@@H+](C)C[C@H]4CCC(=O)N4)c3)CC2)c1OC ZINC000020351610 1066215378 /nfs/dbraw/zinc/21/53/78/1066215378.db2.gz KZZSIBPTKOBNOL-JOCHJYFZSA-N 1 1 510.635 2.251 50 0 KEAAMO O=C(CN1C(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc21)N1CC[NH+](Cc2ccccc2)CC1 ZINC000020355382 553641416 /nfs/dbraw/zinc/64/14/16/553641416.db2.gz MAJDFFQJNZNUMN-UHFFFAOYSA-N 1 1 526.659 2.321 50 0 KEAAMO C=C1C(N2CCC(C(=O)NCCC[NH+]3CCN(C)CC3)CC2)=NS(=O)(=O)C1c1ccc(C)c(C)c1 ZINC000020389491 553644768 /nfs/dbraw/zinc/64/47/68/553644768.db2.gz AAWZWGFHKAKRBN-UHFFFAOYSA-N 1 1 501.697 2.242 50 0 KEAAMO O=C(NCCC[NH+]1CCN(Cc2ccccc2)CC1)[C@@H]1CCCN(S(=O)(=O)N2CCCCCC2)C1 ZINC000020533023 553670695 /nfs/dbraw/zinc/67/06/95/553670695.db2.gz BMFIKUSQEPECDR-RUZDIDTESA-N 1 1 505.729 2.143 50 0 KEAAMO O=C(NCCC[NH+]1CCN(Cc2ccccc2)CC1)[C@H]1CCCN(S(=O)(=O)N2CCCCCC2)C1 ZINC000020533024 553670726 /nfs/dbraw/zinc/67/07/26/553670726.db2.gz BMFIKUSQEPECDR-VWLOTQADSA-N 1 1 505.729 2.143 50 0 KEAAMO CSCC[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(=O)NCCC[NH+]1CCOCC1 ZINC000020573760 553674847 /nfs/dbraw/zinc/67/48/47/553674847.db2.gz YKVGZWKJOPEVEC-ROKPMTFOSA-N 1 1 520.721 2.111 50 0 KEAAMO CSCC[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)C(=O)NCCC[NH+]1CCOCC1 ZINC000020573761 553674888 /nfs/dbraw/zinc/67/48/88/553674888.db2.gz YKVGZWKJOPEVEC-DCLXLUIPSA-N 1 1 520.721 2.111 50 0 KEAAMO COC(=O)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCC[NH+]4CCOCC4)CC(=O)N32)cc1 ZINC000020609929 553678689 /nfs/dbraw/zinc/67/86/89/553678689.db2.gz BQGBCXKIRZVIBC-IGKIAQTJSA-N 1 1 516.598 2.362 50 0 biogenic KEAAMO COC(=O)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCC[NH+]4CCOCC4)CC(=O)N23)cc1 ZINC000020609931 553678676 /nfs/dbraw/zinc/67/86/76/553678676.db2.gz BQGBCXKIRZVIBC-RPLLCQBOSA-N 1 1 516.598 2.362 50 0 biogenic KEAAMO CCOc1cc2[nH]c(=O)n(CC3CCC(C(=O)NCCC[NH+]4CCOCC4)CC3)c(=O)c2cc1OCC ZINC000020616870 553680098 /nfs/dbraw/zinc/68/00/98/553680098.db2.gz DJBPHHHZMQPDNQ-UHFFFAOYSA-N 1 1 516.639 2.132 50 0 KEAAMO O=C(CCCn1c(=O)c2ccccc2nc1SCC(=O)NC1CCCC1)NCCC[NH+]1CCOCC1 ZINC000020644228 553684037 /nfs/dbraw/zinc/68/40/37/553684037.db2.gz CNFZGRJRAYWAOP-UHFFFAOYSA-N 1 1 515.680 2.166 50 0 KEAAMO COc1cc(CN(C(=S)NCC(=O)NCCC[NH+]2CCOCC2)C2CCCC2)cc(OC)c1OC ZINC000020679804 553687988 /nfs/dbraw/zinc/68/79/88/553687988.db2.gz HBJFGBFCSRLHOX-UHFFFAOYSA-N 1 1 508.685 2.170 50 0 KEAAMO O=C(NCCC[NH+]1CCOCC1)c1ccc2c(c1)NC(=O)[C@H](CS(=O)(=O)Cc1ccc(Cl)cc1)N2 ZINC000020680424 553688006 /nfs/dbraw/zinc/68/80/06/553688006.db2.gz XRARZOBDPJLOAD-QFIPXVFZSA-N 1 1 521.039 2.140 50 0 KEAAMO O=C(NCCC[NH+]1CCOCC1)c1ccc2c(c1)NC(=O)[C@@H](CS(=O)(=O)Cc1ccc(Cl)cc1)N2 ZINC000020680428 553687996 /nfs/dbraw/zinc/68/79/96/553687996.db2.gz XRARZOBDPJLOAD-JOCHJYFZSA-N 1 1 521.039 2.140 50 0 KEAAMO CC1CCN(S(=O)(=O)c2ccc3c(c2)N(CC(=O)N2CC[NH+](Cc4ccccc4)CC2)C(=O)CO3)CC1 ZINC000020737954 553694879 /nfs/dbraw/zinc/69/48/79/553694879.db2.gz ZMMHMLFXUMSLBW-UHFFFAOYSA-N 1 1 526.659 2.177 50 0 KEAAMO COc1cccc([C@@H](CC(=O)NCCC[NH+]2CCOCC2)NS(=O)(=O)c2ccc(C)cc2)c1OC ZINC000020766164 553697273 /nfs/dbraw/zinc/69/72/73/553697273.db2.gz OAHOJEWHBXFJQW-JOCHJYFZSA-N 1 1 505.637 2.260 50 0 KEAAMO COc1cccc([C@H](CC(=O)NCCC[NH+]2CCOCC2)NS(=O)(=O)c2ccc(C)cc2)c1OC ZINC000020766168 553697253 /nfs/dbraw/zinc/69/72/53/553697253.db2.gz OAHOJEWHBXFJQW-QFIPXVFZSA-N 1 1 505.637 2.260 50 0 KEAAMO Cc1cccc(N2CC[NH+](CCNC(=O)[C@@H]3CCCN(c4nnc(N5CCCC5=O)s4)C3)CC2)c1C ZINC000021027123 553705879 /nfs/dbraw/zinc/70/58/79/553705879.db2.gz PSFWMHNUTATNSG-OAQYLSRUSA-N 1 1 511.696 2.437 50 0 KEAAMO Cc1cccc(N2CC[NH+](CCNC(=O)[C@H]3CCCN(c4nnc(N5CCCC5=O)s4)C3)CC2)c1C ZINC000021027134 553705942 /nfs/dbraw/zinc/70/59/42/553705942.db2.gz PSFWMHNUTATNSG-NRFANRHFSA-N 1 1 511.696 2.437 50 0 KEAAMO O=C(NCCC[NH+]1CCN(Cc2ccccc2)CC1)C1CCN(c2nnc(N3CCCC3=O)s2)CC1 ZINC000021027343 553705951 /nfs/dbraw/zinc/70/59/51/553705951.db2.gz SJIZNJNIJCAUBC-UHFFFAOYSA-N 1 1 511.696 2.205 50 0 KEAAMO CN1C(=O)c2cc(C(=O)NCCC[N@H+]3CCc4ccccc4C3)nn2C[C@@]1(C)C(=O)NCc1ccccc1 ZINC000021876266 553718912 /nfs/dbraw/zinc/71/89/12/553718912.db2.gz REUIRFJNWVBQAU-LJAQVGFWSA-N 1 1 514.630 2.222 50 0 KEAAMO CN1C(=O)c2cc(C(=O)NCCC[N@H+]3CCc4ccccc4C3)nn2C[C@]1(C)C(=O)NCc1ccccc1 ZINC000021876269 553718755 /nfs/dbraw/zinc/71/87/55/553718755.db2.gz REUIRFJNWVBQAU-GDLZYMKVSA-N 1 1 514.630 2.222 50 0 KEAAMO CN1C(=O)c2cc(C(=O)NCCC[N@H+]3CCc4ccccc4C3)nn2C[C@@]1(C)C(=O)NCc1ccc(F)cc1 ZINC000021876794 553719131 /nfs/dbraw/zinc/71/91/31/553719131.db2.gz BNJSBDDZHHZLLU-LJAQVGFWSA-N 1 1 532.620 2.361 50 0 KEAAMO CN1C(=O)c2cc(C(=O)NCCC[N@H+]3CCc4ccccc4C3)nn2C[C@]1(C)C(=O)NCc1ccc(F)cc1 ZINC000021876796 553719227 /nfs/dbraw/zinc/71/92/27/553719227.db2.gz BNJSBDDZHHZLLU-GDLZYMKVSA-N 1 1 532.620 2.361 50 0 KEAAMO CCN1C(=O)c2cc(C(=O)NCCC[N@H+]3CCc4ccccc4C3)nn2C[C@@]1(C)C(=O)NC1CCCC1 ZINC000021877550 553719714 /nfs/dbraw/zinc/71/97/14/553719714.db2.gz CFOJTAUCLUSIMR-NDEPHWFRSA-N 1 1 506.651 2.355 50 0 KEAAMO CCN1C(=O)c2cc(C(=O)NCCC[N@H+]3CCc4ccccc4C3)nn2C[C@]1(C)C(=O)NC1CCCC1 ZINC000021877552 553719604 /nfs/dbraw/zinc/71/96/04/553719604.db2.gz CFOJTAUCLUSIMR-MUUNZHRXSA-N 1 1 506.651 2.355 50 0 KEAAMO CC(=O)[C@H](C)n1c(CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C ZINC000022460739 553742738 /nfs/dbraw/zinc/74/27/38/553742738.db2.gz ATNNJBHWWYCVNN-FQEVSTJZSA-N 1 1 514.630 2.491 50 0 KEAAMO CC(=O)[C@@H](C)n1c(CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C ZINC000022460744 553742674 /nfs/dbraw/zinc/74/26/74/553742674.db2.gz ATNNJBHWWYCVNN-HXUWFJFHSA-N 1 1 514.630 2.491 50 0 KEAAMO Cc1cn2c3c(nc2n1CC[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1)n(C)c(=O)n(C)c3=O ZINC000022820932 553751396 /nfs/dbraw/zinc/75/13/96/553751396.db2.gz WBILUDCGKSHYNV-UHFFFAOYSA-N 1 1 511.630 2.402 50 0 KEAAMO CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1CC[NH+](Cc2ccccc2)CC1 ZINC000022926500 553767366 /nfs/dbraw/zinc/76/73/66/553767366.db2.gz GLCAVPOQYTYSRF-UHFFFAOYSA-N 1 1 529.707 2.310 50 0 KEAAMO CC[N@H+]1C[C@]2(COC(=O)c3ccccc3N3C(=O)C[C@H](C)C3=O)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@@H]32)[C@@H]14 ZINC000024707797 553791318 /nfs/dbraw/zinc/79/13/18/553791318.db2.gz XLTANAWLDBYGFU-VTLKBQQISA-N 1 1 682.811 2.035 50 0 in-vitro KEAAMO C[C@@H](Oc1ccc(F)cc1)C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CC[NH+](C)CC1 ZINC000024756118 553791859 /nfs/dbraw/zinc/79/18/59/553791859.db2.gz JMNFIHYUTLWGFZ-GOSISDBHSA-N 1 1 506.600 2.004 50 0 KEAAMO C[C@H](Oc1ccc(F)cc1)C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CC[NH+](C)CC1 ZINC000024756124 553791865 /nfs/dbraw/zinc/79/18/65/553791865.db2.gz JMNFIHYUTLWGFZ-SFHVURJKSA-N 1 1 506.600 2.004 50 0 KEAAMO COC(=O)C[C@](O)(CCC(C)(C)O)C(=O)O[C@@H]1C(OC)=C[C@]23CCC[N@@H+]2CCc2cc4c(cc2[C@H]13)OCO4 ZINC000029412110 553844732 /nfs/dbraw/zinc/84/47/32/553844732.db2.gz HAVJATCHLFRDHY-KSZYUSJVSA-N 1 1 531.602 2.191 50 0 biogenic,in-vitro KEAAMO CC[N@H+]1C[C@]2(OC(=O)c3ccccc3NC(C)=O)CC[C@H](OC)[C@]34[C@H]1[C@H](C[C@@H]32)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@]1(O)[C@H]2OC ZINC000030726650 553855579 /nfs/dbraw/zinc/85/55/79/553855579.db2.gz NWBWCXBPKTTZNQ-QOQRDJBUSA-N 1 1 584.710 2.222 50 0 biogenic,in-vitro KEAAMO Cc1ccc(NC(=O)c2nnc(C(=O)N3CCC(CC(=O)NCCC[NH+]4CCOCC4)CC3)s2)cc1 ZINC000033024833 553889516 /nfs/dbraw/zinc/88/95/16/553889516.db2.gz WUHJDRRJPOCUJI-UHFFFAOYSA-N 1 1 514.652 2.180 50 0 KEAAMO CC[NH+]1CCN(C(=O)CC2CCN(C(=O)c3nnc(C(=O)Nc4ccc(OC)cc4)s3)CC2)CC1 ZINC000033025021 553890110 /nfs/dbraw/zinc/89/01/10/553890110.db2.gz NJWZADMYWDFRKN-UHFFFAOYSA-N 1 1 500.625 2.205 50 0 KEAAMO CCOc1ccc(S(=O)(=O)[N-]c2cc(C(=O)N(CC)CC[NH+](C)C)ccc2N2CC[NH2+]CC2)cc1 ZINC000033033546 553892683 /nfs/dbraw/zinc/89/26/83/553892683.db2.gz XMJYKWKJIMXONX-UHFFFAOYSA-N 1 1 503.669 2.319 50 0 KEAAMO Cc1noc(/C=C/c2ccccc2F)c1S(=O)(=O)N1CCC(C(=O)NCCC[NH+]2CCN(C)CC2)CC1 ZINC000033058936 553904370 /nfs/dbraw/zinc/90/43/70/553904370.db2.gz JGNJGENDGWLEBI-CMDGGOBGSA-N 1 1 533.670 2.447 50 0 KEAAMO Cc1nn(CCCC(=O)NCCC[NH+]2CCOCC2)c(=O)c2c1nn(-c1ccccc1)c2-n1cccc1 ZINC000033261380 553915846 /nfs/dbraw/zinc/91/58/46/553915846.db2.gz QPJFFGNCQIJGPU-UHFFFAOYSA-N 1 1 503.607 2.300 50 0 KEAAMO COc1cccc(N2CCN(C(=O)c3coc(CN4CC[NH+](C[C@H](O)c5ccccc5)CC4)n3)CC2)c1 ZINC000034677744 553983742 /nfs/dbraw/zinc/98/37/42/553983742.db2.gz KKBGYROYRIWQNQ-SANMLTNESA-N 1 1 505.619 2.497 50 0 KEAAMO COc1cccc(N2CCN(C(=O)c3coc(CN4CC[NH+](C[C@@H](O)c5ccccc5)CC4)n3)CC2)c1 ZINC000034677745 553983712 /nfs/dbraw/zinc/98/37/12/553983712.db2.gz KKBGYROYRIWQNQ-AREMUKBSSA-N 1 1 505.619 2.497 50 0 KEAAMO Cc1cccc(C)c1N1CCN(C(=O)c2coc(CN3CC[NH+](C[C@H](O)COCC(C)C)CC3)n2)CC1 ZINC000034677770 553983651 /nfs/dbraw/zinc/98/36/51/553983651.db2.gz NYHMQUSHJDZZQS-DEOSSOPVSA-N 1 1 513.683 2.405 50 0 KEAAMO Cc1cccc(C)c1N1CCN(C(=O)c2coc(CN3CC[NH+](C[C@@H](O)COCC(C)C)CC3)n2)CC1 ZINC000034677771 553983600 /nfs/dbraw/zinc/98/36/00/553983600.db2.gz NYHMQUSHJDZZQS-XMMPIXPASA-N 1 1 513.683 2.405 50 0 KEAAMO CCc1ccccc1N1CCN(C(=O)c2coc(CN3CC[NH+](C[C@H](O)COCC(C)C)CC3)n2)CC1 ZINC000034677792 553983576 /nfs/dbraw/zinc/98/35/76/553983576.db2.gz OSUIZEHCPJBEPJ-DEOSSOPVSA-N 1 1 513.683 2.351 50 0 KEAAMO CCc1ccccc1N1CCN(C(=O)c2coc(CN3CC[NH+](C[C@@H](O)COCC(C)C)CC3)n2)CC1 ZINC000034677793 553983635 /nfs/dbraw/zinc/98/36/35/553983635.db2.gz OSUIZEHCPJBEPJ-XMMPIXPASA-N 1 1 513.683 2.351 50 0 KEAAMO CCCC(=O)OC[C@H](O)C[NH+]1CCN(Cc2nc(C(=O)N3CCN(c4ccccc4CC)CC3)co2)CC1 ZINC000034677800 553983729 /nfs/dbraw/zinc/98/37/29/553983729.db2.gz LJSZIJPBLDCINF-HSZRJFAPSA-N 1 1 527.666 2.021 50 0 KEAAMO CCCC(=O)OC[C@@H](O)C[NH+]1CCN(Cc2nc(C(=O)N3CCN(c4ccccc4CC)CC3)co2)CC1 ZINC000034677801 553983543 /nfs/dbraw/zinc/98/35/43/553983543.db2.gz LJSZIJPBLDCINF-QHCPKHFHSA-N 1 1 527.666 2.021 50 0 KEAAMO COc1ccccc1N1CCN(C(=O)c2coc(CN3CC[NH+](C[C@H](O)c4ccccc4)CC3)n2)CC1 ZINC000034678429 553984025 /nfs/dbraw/zinc/98/40/25/553984025.db2.gz MKNXHPCFENHGHY-VWLOTQADSA-N 1 1 505.619 2.497 50 0 KEAAMO COc1ccccc1N1CCN(C(=O)c2coc(CN3CC[NH+](C[C@@H](O)c4ccccc4)CC3)n2)CC1 ZINC000034678430 553983937 /nfs/dbraw/zinc/98/39/37/553983937.db2.gz MKNXHPCFENHGHY-RUZDIDTESA-N 1 1 505.619 2.497 50 0 KEAAMO CCN1C2=C(C(=O)N(CCC(=O)N3CC[NH+](CCOC)CC3)C2)[C@H](c2ccc(Cl)cc2Cl)NC1=O ZINC000034793496 554008547 /nfs/dbraw/zinc/00/85/47/554008547.db2.gz DEYAAQRCJCIXIT-QFIPXVFZSA-N 1 1 524.449 2.357 50 0 KEAAMO CCN1C2=C(C(=O)N(CCC(=O)N3CC[NH+](CCOC)CC3)C2)[C@@H](c2ccc(Cl)cc2Cl)NC1=O ZINC000034793498 554008637 /nfs/dbraw/zinc/00/86/37/554008637.db2.gz DEYAAQRCJCIXIT-JOCHJYFZSA-N 1 1 524.449 2.357 50 0 KEAAMO Cc1cc2c(cc1S(=O)(=O)N1CCC[C@H](C(=O)NCCC[N@H+]3CCc4ccccc4C3)C1)OCC(=O)N2 ZINC000035378962 554046571 /nfs/dbraw/zinc/04/65/71/554046571.db2.gz JTFKFIGVSAOLJE-QFIPXVFZSA-N 1 1 526.659 2.291 50 0 KEAAMO Cc1cc2c(cc1S(=O)(=O)N1CCC[C@@H](C(=O)NCCC[N@H+]3CCc4ccccc4C3)C1)OCC(=O)N2 ZINC000035378963 554046633 /nfs/dbraw/zinc/04/66/33/554046633.db2.gz JTFKFIGVSAOLJE-JOCHJYFZSA-N 1 1 526.659 2.291 50 0 KEAAMO O=C(NCCC[NH+]1CCOCC1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(c3ncccn3)C[C@@H]12 ZINC000035907849 554091967 /nfs/dbraw/zinc/09/19/67/554091967.db2.gz CPYRVTMKQBVJDQ-UNMCSNQZSA-N 1 1 504.557 2.201 50 0 KEAAMO COc1ccc(CC(=O)N2CCN(c3nc(C[N@@H+](C)CCc4ccc(OC)c(OC)c4)cc(=O)[nH]3)CC2)cc1 ZINC000035926313 554099243 /nfs/dbraw/zinc/09/92/43/554099243.db2.gz DKPPYKNXTWBLNY-UHFFFAOYSA-N 1 1 535.645 2.362 50 0 KEAAMO COc1cccc(OC)c1C(=O)N1CCN(c2nc(C[NH+]3CCN(c4ccccc4C)CC3)cc(=O)[nH]2)CC1 ZINC000035926427 554099594 /nfs/dbraw/zinc/09/95/94/554099594.db2.gz PLQIULVYFWWKPF-UHFFFAOYSA-N 1 1 532.645 2.380 50 0 KEAAMO COc1cccc(C(=O)N2CCN(c3nc(C[NH+]4CCN(c5ccccc5C)CC4)cc(=O)[nH]3)CC2)c1 ZINC000035926431 554099499 /nfs/dbraw/zinc/09/94/99/554099499.db2.gz LGNPPLXYMZYAJQ-UHFFFAOYSA-N 1 1 502.619 2.372 50 0 KEAAMO Cc1ccc(N2CC[NH+](Cc3cc(=O)[nH]c(N4CCN(C(=O)COc5ccccc5)CC4)n3)CC2)cc1C ZINC000035926640 554100082 /nfs/dbraw/zinc/10/00/82/554100082.db2.gz WBSUUKCIDHTPCX-UHFFFAOYSA-N 1 1 516.646 2.437 50 0 KEAAMO COc1ccc(C(=O)N2CCN(c3nc(C[NH+]4CCN(c5cccc(C)c5)CC4)cc(=O)[nH]3)CC2)cc1 ZINC000035926727 554100417 /nfs/dbraw/zinc/10/04/17/554100417.db2.gz NWPOCZRNUIQAGY-UHFFFAOYSA-N 1 1 502.619 2.372 50 0 KEAAMO COc1ccc(C(=O)N2CCN(c3nc(C[NH+]4CCN(c5ccc(C)cc5)CC4)cc(=O)[nH]3)CC2)cc1 ZINC000035926744 554100459 /nfs/dbraw/zinc/10/04/59/554100459.db2.gz CZJATOUIKVYPJD-UHFFFAOYSA-N 1 1 502.619 2.372 50 0 KEAAMO Cc1ccc(N2CC[NH+](Cc3cc(=O)[nH]c(N4CCN(C(=O)COc5ccccc5)CC4)n3)CC2)cc1 ZINC000035926753 554100559 /nfs/dbraw/zinc/10/05/59/554100559.db2.gz JFSWLTBNWMOYBP-UHFFFAOYSA-N 1 1 502.619 2.128 50 0 KEAAMO COc1ccc(C(=O)N2CCC3(CC2)OC[C@@H](C(=O)N2CC[NH+](C)CC2)N3C(=O)c2ccc(F)cc2)cc1 ZINC000035981858 554118084 /nfs/dbraw/zinc/11/80/84/554118084.db2.gz GGQNYYJMVJNWTD-DEOSSOPVSA-N 1 1 524.593 2.082 50 0 KEAAMO COc1ccc(C(=O)N2CCC3(CC2)OC[C@H](C(=O)N2CC[NH+](C)CC2)N3C(=O)c2ccc(F)cc2)cc1 ZINC000035981859 554118042 /nfs/dbraw/zinc/11/80/42/554118042.db2.gz GGQNYYJMVJNWTD-XMMPIXPASA-N 1 1 524.593 2.082 50 0 KEAAMO C[NH+]1CCN(C(=O)[C@@H]2COC3(CCN(C(=O)c4cccc(F)c4)CC3)N2C(=O)c2ccc(F)cc2)CC1 ZINC000035981914 554118166 /nfs/dbraw/zinc/11/81/66/554118166.db2.gz FVXBFRHWKUVBTR-QHCPKHFHSA-N 1 1 512.557 2.212 50 0 KEAAMO C[NH+]1CCN(C(=O)[C@H]2COC3(CCN(C(=O)c4cccc(F)c4)CC3)N2C(=O)c2ccc(F)cc2)CC1 ZINC000035981915 554118108 /nfs/dbraw/zinc/11/81/08/554118108.db2.gz FVXBFRHWKUVBTR-HSZRJFAPSA-N 1 1 512.557 2.212 50 0 KEAAMO Cc1cccc(C(=O)N2CCC3(CC2)OC[C@@H](C(=O)N2CC[NH+](C)CC2)N3C(=O)c2ccc(F)cc2)c1 ZINC000035982000 554118335 /nfs/dbraw/zinc/11/83/35/554118335.db2.gz PNVSTUAEDATDOX-DEOSSOPVSA-N 1 1 508.594 2.382 50 0 KEAAMO Cc1cccc(C(=O)N2CCC3(CC2)OC[C@H](C(=O)N2CC[NH+](C)CC2)N3C(=O)c2ccc(F)cc2)c1 ZINC000035982001 554118407 /nfs/dbraw/zinc/11/84/07/554118407.db2.gz PNVSTUAEDATDOX-XMMPIXPASA-N 1 1 508.594 2.382 50 0 KEAAMO C[NH+]1CCN(C(=O)[C@@H]2COC3(CCN(C(=O)c4ccc(F)cc4)CC3)N2C(=O)c2cccc(F)c2)CC1 ZINC000035989902 554122870 /nfs/dbraw/zinc/12/28/70/554122870.db2.gz FOAAQAFBHBJGMS-QHCPKHFHSA-N 1 1 512.557 2.212 50 0 KEAAMO C[NH+]1CCN(C(=O)[C@H]2COC3(CCN(C(=O)c4ccc(F)cc4)CC3)N2C(=O)c2cccc(F)c2)CC1 ZINC000035989903 554122863 /nfs/dbraw/zinc/12/28/63/554122863.db2.gz FOAAQAFBHBJGMS-HSZRJFAPSA-N 1 1 512.557 2.212 50 0 KEAAMO COc1cccc(C(=O)N2CCC3(CC2)OC[C@@H](C(=O)N2CC[NH+](C)CC2)N3C(=O)c2cccc(F)c2)c1 ZINC000035989977 554123416 /nfs/dbraw/zinc/12/34/16/554123416.db2.gz XRKIZANFIALZJK-DEOSSOPVSA-N 1 1 524.593 2.082 50 0 KEAAMO COc1cccc(C(=O)N2CCC3(CC2)OC[C@H](C(=O)N2CC[NH+](C)CC2)N3C(=O)c2cccc(F)c2)c1 ZINC000035989978 554123450 /nfs/dbraw/zinc/12/34/50/554123450.db2.gz XRKIZANFIALZJK-XMMPIXPASA-N 1 1 524.593 2.082 50 0 KEAAMO CCNC(=S)N(CC[NH+](C)C)Cc1cnc(S(=O)(=O)Cc2ccccc2Cl)n1CCOC ZINC000036040670 554149877 /nfs/dbraw/zinc/14/98/77/554149877.db2.gz WELMBIQYQBJKJI-UHFFFAOYSA-N 1 1 502.106 2.415 50 0 KEAAMO Cc1ccc(-n2nc(C(=O)N3CC[NH+](C)CC3)c(=O)n(Cc3ccc(C(F)(F)F)cc3)c2=O)cc1C ZINC000036086309 554176161 /nfs/dbraw/zinc/17/61/61/554176161.db2.gz UVNQVENGBWHLTC-UHFFFAOYSA-N 1 1 501.509 2.466 50 0 KEAAMO CC(C)COC[C@H](O)C[N@@H+](CCN1CCOCC1)Cc1c(-c2ccccc2)noc1N1CCOCC1 ZINC000036249778 554210104 /nfs/dbraw/zinc/21/01/04/554210104.db2.gz ICSLJLRMLHYFQN-XMMPIXPASA-N 1 1 502.656 2.346 50 0 KEAAMO CC(C)COC[C@@H](O)C[N@@H+](CCN1CCOCC1)Cc1c(-c2ccccc2)noc1N1CCOCC1 ZINC000036249779 554210119 /nfs/dbraw/zinc/21/01/19/554210119.db2.gz ICSLJLRMLHYFQN-DEOSSOPVSA-N 1 1 502.656 2.346 50 0 KEAAMO O=C(COc1ccc(Cl)cc1)N1CCN([C@H](C(=O)NCCC[NH+]2CCOCC2)C2CCCC2)CC1 ZINC000036256024 554211092 /nfs/dbraw/zinc/21/10/92/554211092.db2.gz KJLDACJNFGXGQR-VWLOTQADSA-N 1 1 507.075 2.260 50 0 KEAAMO O=C(COc1ccc(Cl)cc1)N1CCN([C@@H](C(=O)NCCC[NH+]2CCOCC2)C2CCCC2)CC1 ZINC000036256027 554210930 /nfs/dbraw/zinc/21/09/30/554210930.db2.gz KJLDACJNFGXGQR-RUZDIDTESA-N 1 1 507.075 2.260 50 0 KEAAMO Cc1ccccc1OCCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CC[NH+](C)CC1 ZINC000036393180 554224594 /nfs/dbraw/zinc/22/45/94/554224594.db2.gz HHAVMHKJOCYCGD-UHFFFAOYSA-N 1 1 502.637 2.175 50 0 KEAAMO O=C(CCN(CCC[NH+]1CCOCC1)c1nc(-c2ccco2)nc2ccccc21)NCCN1CCOCC1 ZINC000037383008 554238068 /nfs/dbraw/zinc/23/80/68/554238068.db2.gz LNXCWILRSIBLJG-UHFFFAOYSA-N 1 1 522.650 2.257 50 0 KEAAMO COc1nc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)ncc1C(=O)NCCC[NH+]1CCOCC1 ZINC000037523957 554250081 /nfs/dbraw/zinc/25/00/81/554250081.db2.gz YSZNPDYDTANEIH-UHFFFAOYSA-N 1 1 508.545 2.283 50 0 KEAAMO COc1ccc(CC(=O)N2CCC[N@@H+](C[C@@H]3CN(C(=O)c4ccc(OC)c(OC)c4)CCO3)CC2)cc1 ZINC000037613902 554258418 /nfs/dbraw/zinc/25/84/18/554258418.db2.gz HNCZDLGWLCREDO-XMMPIXPASA-N 1 1 511.619 2.330 50 0 KEAAMO COc1ccc(CC(=O)N2CCC[N@@H+](C[C@H]3CN(C(=O)c4ccc(OC)c(OC)c4)CCO3)CC2)cc1 ZINC000037613903 554258571 /nfs/dbraw/zinc/25/85/71/554258571.db2.gz HNCZDLGWLCREDO-DEOSSOPVSA-N 1 1 511.619 2.330 50 0 KEAAMO CCC[N@H+]1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCN(C(=O)OCC)CC4)cc3)c2C(N)=O)C1 ZINC000038139092 554258792 /nfs/dbraw/zinc/25/87/92/554258792.db2.gz CAQNUYDKCCHGRO-UHFFFAOYSA-N 1 1 563.702 2.330 50 0 KEAAMO CCC[N@@H+]1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCN(C(=O)OCC)CC4)cc3)c2C(N)=O)C1 ZINC000038139092 554258785 /nfs/dbraw/zinc/25/87/85/554258785.db2.gz CAQNUYDKCCHGRO-UHFFFAOYSA-N 1 1 563.702 2.330 50 0 KEAAMO COc1ccc(-n2nc(C(=O)NCC(=O)N3CC[NH+](Cc4ccccc4)CC3)c3ccccc3c2=O)cc1OC ZINC000038147044 554270190 /nfs/dbraw/zinc/27/01/90/554270190.db2.gz CJRWWRPPEZWXAW-UHFFFAOYSA-N 1 1 541.608 2.477 50 0 KEAAMO CN(C)S(=O)(=O)n1cc(/C=C(\NC(=O)c2ccccc2F)C(=O)NCCC[NH+]2CCOCC2)c2ccccc21 ZINC000038152811 554273306 /nfs/dbraw/zinc/27/33/06/554273306.db2.gz JPBGQXBUJJXFLE-MOHJPFBDSA-N 1 1 557.648 2.044 50 0 KEAAMO CN(C)S(=O)(=O)n1cc(/C=C(\NC(=O)c2ccccc2Cl)C(=O)N2CC[NH+](C)CC2)c2ccccc21 ZINC000038152812 554273337 /nfs/dbraw/zinc/27/33/37/554273337.db2.gz QSLVKJKGTXHMJB-JWGURIENSA-N 1 1 530.050 2.494 50 0 KEAAMO Cc1ccc(C(=O)N/C(=C\c2cn(S(=O)(=O)N(C)C)c3ccccc23)C(=O)NCCC[NH+]2CCOCC2)cc1 ZINC000038152816 554273361 /nfs/dbraw/zinc/27/33/61/554273361.db2.gz VSIILUGHOBZFSG-PLRJNAJWSA-N 1 1 553.685 2.214 50 0 KEAAMO CC(=O)N1CCc2cc(Br)c(S(=O)(=O)CCC(=O)NCC[NH+]3CCC(C)CC3)cc21 ZINC000040450259 554285203 /nfs/dbraw/zinc/28/52/03/554285203.db2.gz HEICRCDBSMEFSW-UHFFFAOYSA-N 1 1 500.459 2.370 50 0 KEAAMO COCC[NH+]1CCN(Cc2ccc(-c3[nH]nc4c3C(=O)c3c-4cccc3NC(=O)NN3CCOCC3)cc2)CC1 ZINC000043128366 554297507 /nfs/dbraw/zinc/29/75/07/554297507.db2.gz XLSYZSRXVVCHLS-UHFFFAOYSA-N 1 1 545.644 2.421 50 0 investigational KEAAMO CSCC[C@H](NC(=O)[C@@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(=O)NCCC[NH+]1CCOCC1 ZINC000043732465 554299141 /nfs/dbraw/zinc/29/91/41/554299141.db2.gz YKVGZWKJOPEVEC-SKPFHBQLSA-N 1 1 520.721 2.111 50 0 KEAAMO CSCC[C@H](NC(=O)[C@@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)C(=O)NCCC[NH+]1CCOCC1 ZINC000043732466 554299136 /nfs/dbraw/zinc/29/91/36/554299136.db2.gz YKVGZWKJOPEVEC-MZLICYQSSA-N 1 1 520.721 2.111 50 0 KEAAMO O=C(CN(CCN1CCOCC1)S(=O)(=O)c1ccccn1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000049723224 554324647 /nfs/dbraw/zinc/32/46/47/554324647.db2.gz MPBBVBRPTMMQGM-UHFFFAOYSA-N 1 1 563.724 2.338 50 0 KEAAMO CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]cc(c65)C[C@H]4[N@H+](C)C3)(C(C)C)C(=O)N12 ZINC000056871297 554351051 /nfs/dbraw/zinc/35/10/51/554351051.db2.gz UJYGDMFEEDNVBF-OGGGUQDZSA-N 1 1 561.683 2.040 50 0 in-vitro KEAAMO CCOC(=O)[C@H](NC(=O)[C@H](CSCc1ccccc1)NC(=O)CC[C@H]([NH3+])C(=O)OCC)c1ccccc1 ZINC000056898832 554351327 /nfs/dbraw/zinc/35/13/27/554351327.db2.gz GWEJFLVSOGNLSS-WPFOTENUSA-N 1 1 529.659 2.496 50 0 investigational KEAAMO COc1ccc(OC)c(NC(=O)[C@H]2C[C@H](CC(N)=O)[NH2+][C@@]23c2cc(Br)ccc2NC3=O)c1 ZINC000057122064 554352789 /nfs/dbraw/zinc/35/27/89/554352789.db2.gz SQWAPGHVFYOHHN-SIMDFCGZSA-N 1 1 503.353 2.106 50 0 KEAAMO O=C(NCCC[NH+]1CCN(c2ccccc2F)CC1)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCCC3)cc21 ZINC000059514998 554401777 /nfs/dbraw/zinc/40/17/77/554401777.db2.gz QXZMHQKSSXSULS-UHFFFAOYSA-N 1 1 541.649 2.394 50 0 KEAAMO O=C(NCC[NH+]1CCN(c2ccccc2)CC1)C1CCN(S(=O)(=O)c2cccc3nsnc32)CC1 ZINC000059854495 554454927 /nfs/dbraw/zinc/45/49/27/554454927.db2.gz FDMSIPBMFWUVIN-UHFFFAOYSA-N 1 1 514.677 2.030 50 0 KEAAMO Cn1cc(CC2(C[N@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)C(=O)N(C)C(=O)N(C)C2=O)c2ccccc21 ZINC000061992876 554506075 /nfs/dbraw/zinc/50/60/75/554506075.db2.gz IYOUFVAUJIPHDU-MOPGFXCFSA-N 1 1 501.587 2.039 50 0 biogenic KEAAMO COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)NCC[NH+]4CCN(c5ccccc5)CC4)ccc3c2=O)cc1 ZINC000063439872 554508956 /nfs/dbraw/zinc/50/89/56/554508956.db2.gz ORLLPGGNPFEIKC-UHFFFAOYSA-N 1 1 513.598 2.299 50 0 KEAAMO O=C(NCC[NH+]1CCN(c2ccccc2)CC1)[C@@H]1CCCN(S(=O)(=O)c2cccc3nsnc32)C1 ZINC000063478912 554509317 /nfs/dbraw/zinc/50/93/17/554509317.db2.gz WSIWRCCLKPOCJS-LJQANCHMSA-N 1 1 514.677 2.030 50 0 KEAAMO O=C(NCC[NH+]1CCN(c2ccccc2)CC1)[C@H]1CCCN(S(=O)(=O)c2cccc3nsnc32)C1 ZINC000063478913 554509272 /nfs/dbraw/zinc/50/92/72/554509272.db2.gz WSIWRCCLKPOCJS-IBGZPJMESA-N 1 1 514.677 2.030 50 0 KEAAMO COc1ccc(OC)c(NC(=O)[C@@H]2C[C@H](CC(N)=O)[NH2+][C@@]23c2cc(Br)ccc2NC3=O)c1 ZINC000064164939 554510861 /nfs/dbraw/zinc/51/08/61/554510861.db2.gz SQWAPGHVFYOHHN-PVSQZPHNSA-N 1 1 503.353 2.106 50 0 KEAAMO COc1ccc(OC)c(NC(=O)[C@@H]2C[C@@H](CC(N)=O)[NH2+][C@@]23c2cc(Br)ccc2NC3=O)c1 ZINC000064164941 554510840 /nfs/dbraw/zinc/51/08/40/554510840.db2.gz SQWAPGHVFYOHHN-LAKHIVPPSA-N 1 1 503.353 2.106 50 0 KEAAMO COc1ccc(-c2c(C(=O)N3CC[NH+](C)CC3)nn3c2nc(C)cc3C)cc1S(=O)(=O)N1CCCC1 ZINC000065119029 554525320 /nfs/dbraw/zinc/52/53/20/554525320.db2.gz WTJGMEFGJPLURC-UHFFFAOYSA-N 1 1 512.636 2.194 50 0 KEAAMO COc1ccc(C[N@H+]2CCc3c(c(=O)n4ncc(C(=O)NCc5ccc6c(c5)OCO6)c4n3C)C2)cc1 ZINC000065330859 554526269 /nfs/dbraw/zinc/52/62/69/554526269.db2.gz XNABWINUAURNBO-UHFFFAOYSA-N 1 1 501.543 2.259 50 0 KEAAMO COc1ccc(C[N@@H+]2CCc3c(c(=O)n4ncc(C(=O)NCc5ccc6c(c5)OCO6)c4n3C)C2)cc1 ZINC000065330859 554526266 /nfs/dbraw/zinc/52/62/66/554526266.db2.gz XNABWINUAURNBO-UHFFFAOYSA-N 1 1 501.543 2.259 50 0 KEAAMO CCOC(=O)C1CCN(C(=O)c2cnn3c2n(CC)c2c(c3=O)C[N@H+](Cc3ccc(OC)cc3)CC2)CC1 ZINC000065330866 554526664 /nfs/dbraw/zinc/52/66/64/554526664.db2.gz IINMUZSWVKUDST-UHFFFAOYSA-N 1 1 521.618 2.498 50 0 KEAAMO CCOC(=O)C1CCN(C(=O)c2cnn3c2n(CC)c2c(c3=O)C[N@@H+](Cc3ccc(OC)cc3)CC2)CC1 ZINC000065330866 554526660 /nfs/dbraw/zinc/52/66/60/554526660.db2.gz IINMUZSWVKUDST-UHFFFAOYSA-N 1 1 521.618 2.498 50 0 KEAAMO CCCC[NH+]1CCN(C(=O)c2cn(CC)nc2S(=O)(=O)N2CCN(c3ccccc3OCC)CC2)CC1 ZINC000067337002 554530778 /nfs/dbraw/zinc/53/07/78/554530778.db2.gz GJWROAVMMUAQJL-UHFFFAOYSA-N 1 1 532.711 2.371 50 0 KEAAMO CCCn1cc(C(=O)N2CC[NH+](C(C)C)CC2)c(S(=O)(=O)N2CCN(c3ccccc3OCC)CC2)n1 ZINC000067337053 554530701 /nfs/dbraw/zinc/53/07/01/554530701.db2.gz BEBYCZUCZLWLSL-UHFFFAOYSA-N 1 1 532.711 2.369 50 0 KEAAMO CCCC[NH+]1CCN(C(=O)c2cn(C)nc2S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)CC1 ZINC000067337217 554531014 /nfs/dbraw/zinc/53/10/14/554531014.db2.gz WVZREJWNTDHGPB-UHFFFAOYSA-N 1 1 509.076 2.142 50 0 KEAAMO CCC[NH+]1CCN(C(=O)c2cn(CC)nc2S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)CC1 ZINC000067337313 554531032 /nfs/dbraw/zinc/53/10/32/554531032.db2.gz RHEUTWCFVXXVMH-UHFFFAOYSA-N 1 1 509.076 2.235 50 0 KEAAMO CCn1cc(C(=O)N2CC[NH+](C(C)C)CC2)c(S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)n1 ZINC000067337315 554531056 /nfs/dbraw/zinc/53/10/56/554531056.db2.gz LWESEUPIEXVYRF-UHFFFAOYSA-N 1 1 509.076 2.234 50 0 KEAAMO CCCn1cc(C(=O)N2CC[NH+](CC)CC2)c(S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)n1 ZINC000067337375 554531049 /nfs/dbraw/zinc/53/10/49/554531049.db2.gz FBHLCLIIZWUMRM-UHFFFAOYSA-N 1 1 509.076 2.235 50 0 KEAAMO CCC[NH+]1CCN(C(=O)c2cn(CC)nc2S(=O)(=O)N2CCN(c3cc(C)ccc3C)CC2)CC1 ZINC000067337481 554531261 /nfs/dbraw/zinc/53/12/61/554531261.db2.gz USYSTTOCOWVYAA-UHFFFAOYSA-N 1 1 502.685 2.199 50 0 KEAAMO CCn1cc(C(=O)N2CC[NH+](C(C)C)CC2)c(S(=O)(=O)N2CCN(c3cc(C)ccc3C)CC2)n1 ZINC000067337483 554531242 /nfs/dbraw/zinc/53/12/42/554531242.db2.gz ZYLCLLPSTRKGFL-UHFFFAOYSA-N 1 1 502.685 2.197 50 0 KEAAMO CCC[NH+]1CCN(C(=O)c2cn(CC)nc2S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)CC1 ZINC000067337554 554531295 /nfs/dbraw/zinc/53/12/95/554531295.db2.gz ZQXOEUZRGISHIC-UHFFFAOYSA-N 1 1 509.076 2.235 50 0 KEAAMO CCn1cc(C(=O)N2CC[NH+](C(C)C)CC2)c(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)n1 ZINC000067337559 554531252 /nfs/dbraw/zinc/53/12/52/554531252.db2.gz LLQGLLDQGXVCFR-UHFFFAOYSA-N 1 1 509.076 2.234 50 0 KEAAMO CCCn1cc(C(=O)N2CC[NH+](CC)CC2)c(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)n1 ZINC000067337635 554531613 /nfs/dbraw/zinc/53/16/13/554531613.db2.gz LCEOVDMWOORGLT-UHFFFAOYSA-N 1 1 509.076 2.235 50 0 KEAAMO CCCC[NH+]1CCN(C(=O)c2cn(C)nc2S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)CC1 ZINC000067337758 554531589 /nfs/dbraw/zinc/53/15/89/554531589.db2.gz LFMQEOOEMCOVFF-UHFFFAOYSA-N 1 1 509.076 2.142 50 0 KEAAMO CCCn1cc(C(=O)N2CC[NH+](CC)CC2)c(S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)n1 ZINC000067337845 554531596 /nfs/dbraw/zinc/53/15/96/554531596.db2.gz JAVYFYRKBUKZJD-UHFFFAOYSA-N 1 1 509.076 2.235 50 0 KEAAMO CCCn1cc(C(=O)N2CCC[N@@H+](C)CC2)c(S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)n1 ZINC000067337853 554531865 /nfs/dbraw/zinc/53/18/65/554531865.db2.gz LNYOULUJBVAHNZ-UHFFFAOYSA-N 1 1 509.076 2.235 50 0 KEAAMO CCC[NH+]1CCN(C(=O)c2cn(C)nc2S(=O)(=O)N2CCN(c3cc(Cl)ccc3C)CC2)CC1 ZINC000067337943 554531986 /nfs/dbraw/zinc/53/19/86/554531986.db2.gz ZNQWRGOUXKFMRB-UHFFFAOYSA-N 1 1 509.076 2.061 50 0 KEAAMO Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2nn(C)cc2C(=O)N2CC[NH+](C(C)C)CC2)CC1 ZINC000067337947 554531997 /nfs/dbraw/zinc/53/19/97/554531997.db2.gz GZQLAZCGOROAJP-UHFFFAOYSA-N 1 1 509.076 2.059 50 0 KEAAMO CCCC[NH+]1CCN(C(=O)c2cn(C)nc2S(=O)(=O)N2CCN(c3cc(Cl)ccc3C)CC2)CC1 ZINC000067337961 554531962 /nfs/dbraw/zinc/53/19/62/554531962.db2.gz KFHXBAIDAZMXOZ-UHFFFAOYSA-N 1 1 523.103 2.451 50 0 KEAAMO CCn1cc(C(=O)N2CC[NH+](CC)CC2)c(S(=O)(=O)N2CCN(c3cc(Cl)ccc3C)CC2)n1 ZINC000067338034 554531944 /nfs/dbraw/zinc/53/19/44/554531944.db2.gz ZQSARKZLFQUFRW-UHFFFAOYSA-N 1 1 509.076 2.153 50 0 KEAAMO CCn1cc(C(=O)N2CCC[N@@H+](C)CC2)c(S(=O)(=O)N2CCN(c3cc(Cl)ccc3C)CC2)n1 ZINC000067338049 554531928 /nfs/dbraw/zinc/53/19/28/554531928.db2.gz OZINAVLCDFRRES-UHFFFAOYSA-N 1 1 509.076 2.153 50 0 KEAAMO CCC[NH+]1CCN(C(=O)c2cn(CC)nc2S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)CC1 ZINC000067338388 554532456 /nfs/dbraw/zinc/53/24/56/554532456.db2.gz VWMXXROYIRCLEL-UHFFFAOYSA-N 1 1 502.685 2.199 50 0 KEAAMO CCn1cc(C(=O)N2CC[NH+](C(C)C)CC2)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)n1 ZINC000067338392 554532531 /nfs/dbraw/zinc/53/25/31/554532531.db2.gz PONSMVOJRBMKJJ-UHFFFAOYSA-N 1 1 502.685 2.197 50 0 KEAAMO CN1C(=O)N(C)C(=O)C(Cc2ccc(Br)s2)(C[N@@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)C1=O ZINC000070670119 553600330 /nfs/dbraw/zinc/60/03/30/553600330.db2.gz SPXWYAWUBDUHAB-LSDHHAIUSA-N 1 1 533.448 2.371 50 0 biogenic KEAAMO CN1C(=O)N(C)C(=O)C(Cc2ccc(Br)cc2)(C[N@@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)C1=O ZINC000070670123 553600281 /nfs/dbraw/zinc/60/02/81/553600281.db2.gz SUEFJQGAYAGVTN-ZWKOTPCHSA-N 1 1 527.419 2.309 50 0 biogenic KEAAMO COc1ccc(Br)cc1CC1(C[N@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)C(=O)N(C)C(=O)N(C)C1=O ZINC000070670210 553600942 /nfs/dbraw/zinc/60/09/42/553600942.db2.gz KNQBJTVAWXBVRC-AEFFLSMTSA-N 1 1 557.445 2.318 50 0 KEAAMO O=c1cccc2n1C[C@@H]1C[C@H]2C[N@@H+](C[C@@]2(Cc3ccc(O)cc3)C(=O)NC(=O)N(Cc3ccccc3)C2=O)C1 ZINC000070672236 553601840 /nfs/dbraw/zinc/60/18/40/553601840.db2.gz JPFCFKZUOCRZKN-HFZPWKHCSA-N 1 1 526.593 2.481 50 0 biogenic KEAAMO O=c1cccc2n1C[C@@H]1C[C@H]2C[N@@H+](C[C@]2(Cc3ccc(O)cc3)C(=O)NC(=O)N(Cc3ccccc3)C2=O)C1 ZINC000070672240 553601799 /nfs/dbraw/zinc/60/17/99/553601799.db2.gz JPFCFKZUOCRZKN-DUELTEGESA-N 1 1 526.593 2.481 50 0 biogenic KEAAMO COc1cc(CC2(C[N@@H+]3C[C@H]4C[C@H](Cn5c(=O)cccc54)C3)C(=O)N(C)C(=O)N(C)C2=O)cc(Br)c1O ZINC000070672264 553601849 /nfs/dbraw/zinc/60/18/49/553601849.db2.gz NQSKLHRUOSBVGR-DLBZAZTESA-N 1 1 573.444 2.024 50 0 biogenic KEAAMO Cn1c(C[N@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1CN1CCN(c2ccc(F)cc2)CC1 ZINC000079188371 553666754 /nfs/dbraw/zinc/66/67/54/553666754.db2.gz WCTVGFCNAISTOI-RTWAWAEBSA-N 1 1 519.621 2.333 50 0 biogenic KEAAMO Cn1c(C[N@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1CN1CCN(Cc2ccccc2)CC1 ZINC000079189630 553667366 /nfs/dbraw/zinc/66/73/66/553667366.db2.gz YDASJPGPQGHZEP-RPWUZVMVSA-N 1 1 515.658 2.190 50 0 biogenic KEAAMO COc1ccc(CN2CCN(Cc3c(O)c(=O)cc(C[N@H+]4C[C@H]5C[C@@H](C4)c4cccc(=O)n4C5)n3C)CC2)c(OC)c1OC ZINC000085875116 553688470 /nfs/dbraw/zinc/68/84/70/553688470.db2.gz ZYBARTVCXKZHFE-VWNXMTODSA-N 1 1 605.736 2.216 50 0 biogenic KEAAMO COc1cc2c(cc1OC)CN(Cc1c(O)c(=O)cc(C[N@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)n1C)CC2 ZINC000085875143 553688372 /nfs/dbraw/zinc/68/83/72/553688372.db2.gz GSECXWOXZZUHSB-KNQAVFIVSA-N 1 1 532.641 2.447 50 0 biogenic KEAAMO Cn1c(C[N@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1CN1CCN(c2ccccc2)CC1 ZINC000085875250 553688446 /nfs/dbraw/zinc/68/84/46/553688446.db2.gz IGBIQAIZMGCIFK-YADHBBJMSA-N 1 1 501.631 2.194 50 0 biogenic KEAAMO Cn1c(C[N@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1CN1CCO[C@H](c2ccccc2)C1 ZINC000085876705 553688858 /nfs/dbraw/zinc/68/88/58/553688858.db2.gz LSWNFDFVEDZTIH-YRTUYQHASA-N 1 1 502.615 2.445 50 0 biogenic KEAAMO Cn1c(C[N@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1CN1CCO[C@@H](c2ccccc2)C1 ZINC000085876712 553688963 /nfs/dbraw/zinc/68/89/63/553688963.db2.gz LSWNFDFVEDZTIH-SBQVMTCPSA-N 1 1 502.615 2.445 50 0 biogenic KEAAMO COc1ccccc1N1CCN(Cc2c(O)c(=O)cc(C[N@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)n2C)CC1 ZINC000085876817 553688824 /nfs/dbraw/zinc/68/88/24/553688824.db2.gz BUPPOPPRPDCLIK-YADHBBJMSA-N 1 1 531.657 2.203 50 0 biogenic KEAAMO Cn1c(C[N@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1CN1CCN(CCOc2ccccc2)CC1 ZINC000085877933 553689269 /nfs/dbraw/zinc/68/92/69/553689269.db2.gz UUHCCWBRDQMOPB-RPWUZVMVSA-N 1 1 545.684 2.069 50 0 biogenic KEAAMO Cn1c(C[N@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1CN1CCN(CCOc2ccc(F)cc2)CC1 ZINC000085879680 553689971 /nfs/dbraw/zinc/68/99/71/553689971.db2.gz PMRVMNPDOIPRHP-PKTZIBPZSA-N 1 1 563.674 2.208 50 0 biogenic KEAAMO O=C1c2cccc3cccc(c32)C(=O)N1CCN1CC[NH+](C[C@H](O)COc2ccc3c(c2)OCO3)CC1 ZINC000095393644 553700967 /nfs/dbraw/zinc/70/09/67/553700967.db2.gz WFTFXUDXBBZVMR-FQEVSTJZSA-N 1 1 503.555 2.222 50 0 KEAAMO O=C1c2cccc3cccc(c32)C(=O)N1CCN1CC[NH+](C[C@@H](O)COc2ccc3c(c2)OCO3)CC1 ZINC000095393645 553701113 /nfs/dbraw/zinc/70/11/13/553701113.db2.gz WFTFXUDXBBZVMR-HXUWFJFHSA-N 1 1 503.555 2.222 50 0 KEAAMO CC(C)[N@@H+](CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O ZINC000095557720 553704357 /nfs/dbraw/zinc/70/43/57/553704357.db2.gz MTLMDZJUGDUTCP-PTGPVQHPSA-N 1 1 540.669 2.247 50 0 in-vitro KEAAMO CC(=O)Nc1ccc(OC[C@H](O)C[NH+]2CCN(CCN3C(=O)c4cccc5cccc(c54)C3=O)CC2)cc1 ZINC000095626582 553706221 /nfs/dbraw/zinc/70/62/21/553706221.db2.gz UZSVAKVMBBLRTM-HSZRJFAPSA-N 1 1 516.598 2.452 50 0 KEAAMO CC(=O)Nc1ccc(OC[C@@H](O)C[NH+]2CCN(CCN3C(=O)c4cccc5cccc(c54)C3=O)CC2)cc1 ZINC000095626583 553706240 /nfs/dbraw/zinc/70/62/40/553706240.db2.gz UZSVAKVMBBLRTM-QHCPKHFHSA-N 1 1 516.598 2.452 50 0 KEAAMO Cc1ccccc1C(=O)N1CCC2(CC1)OC[C@@H](C(=O)N1CC[NH+](C)CC1)N2C(=O)c1cccc(F)c1 ZINC000096210202 553729179 /nfs/dbraw/zinc/72/91/79/553729179.db2.gz DFDYJFWXAZJHEZ-DEOSSOPVSA-N 1 1 508.594 2.382 50 0 KEAAMO Cc1ccccc1C(=O)N1CCC2(CC1)OC[C@H](C(=O)N1CC[NH+](C)CC1)N2C(=O)c1cccc(F)c1 ZINC000096210203 553729171 /nfs/dbraw/zinc/72/91/71/553729171.db2.gz DFDYJFWXAZJHEZ-XMMPIXPASA-N 1 1 508.594 2.382 50 0 KEAAMO COc1cccc(C(=O)N2[C@H](C(=O)N3CC[NH+](C)CC3)COC23CCN(C(=O)c2ccccc2C)CC3)c1 ZINC000096210232 553729157 /nfs/dbraw/zinc/72/91/57/553729157.db2.gz SXHIBJRLWNMBDW-VWLOTQADSA-N 1 1 520.630 2.251 50 0 KEAAMO COc1cccc(C(=O)N2[C@@H](C(=O)N3CC[NH+](C)CC3)COC23CCN(C(=O)c2ccccc2C)CC3)c1 ZINC000096210233 553729187 /nfs/dbraw/zinc/72/91/87/553729187.db2.gz SXHIBJRLWNMBDW-RUZDIDTESA-N 1 1 520.630 2.251 50 0 KEAAMO COC(=O)[C@H](CCCNC(=[NH2+])NS(=O)(=O)c1c(C)cc(OC)c(C)c1C)NC(=O)OC(C)(C)C ZINC000097757394 553759468 /nfs/dbraw/zinc/75/94/68/553759468.db2.gz FWBMTXQZZUVCMF-INIZCTEOSA-N 1 1 500.618 2.270 50 0 KEAAMO O=C1[C@@H]2CC=C(Cl)C[C@@H]2C(=O)N1CCC[NH+]1CCN(CCCN2C(=O)[C@@H]3CC(Cl)=CC[C@@H]3C2=O)CC1 ZINC000097951101 553807046 /nfs/dbraw/zinc/80/70/46/553807046.db2.gz QJTUCZXIWMBYSY-ZDNVTZCJSA-N 1 1 537.488 2.420 50 0 KEAAMO C[NH+]1CCN(C(=O)[C@@H]2COC3(CCN(C(=O)c4ccc(F)cc4F)CC3)N2C(=O)c2ccc(F)cc2)CC1 ZINC000098014663 554091795 /nfs/dbraw/zinc/09/17/95/554091795.db2.gz ZDBVSXFKHDASLF-QHCPKHFHSA-N 1 1 530.547 2.351 50 0 KEAAMO C[NH+]1CCN(C(=O)[C@H]2COC3(CCN(C(=O)c4ccc(F)cc4F)CC3)N2C(=O)c2ccc(F)cc2)CC1 ZINC000098014664 554091800 /nfs/dbraw/zinc/09/18/00/554091800.db2.gz ZDBVSXFKHDASLF-HSZRJFAPSA-N 1 1 530.547 2.351 50 0 KEAAMO O=C(CSc1nc2cc(C(=O)NCCC[NH+]3CCOCC3)ccc2c(=O)n1C[C@@H]1CCCO1)Nc1nccs1 ZINC000098049408 554165654 /nfs/dbraw/zinc/16/56/54/554165654.db2.gz YFJYTQUGTPOIDN-IBGZPJMESA-N 1 1 572.713 2.215 50 0 KEAAMO O=C(CSc1nc2cc(C(=O)NCCC[NH+]3CCOCC3)ccc2c(=O)n1C[C@H]1CCCO1)Nc1nccs1 ZINC000098049409 554165624 /nfs/dbraw/zinc/16/56/24/554165624.db2.gz YFJYTQUGTPOIDN-LJQANCHMSA-N 1 1 572.713 2.215 50 0 KEAAMO O=C(CSc1nc2cc(C(=O)NCCC[NH+]3CCOCC3)ccc2c(=O)n1C[C@@H]1CCCO1)NCCc1ccccc1 ZINC000098049460 554166374 /nfs/dbraw/zinc/16/63/74/554166374.db2.gz DQTVRMZMWFRYAL-VWLOTQADSA-N 1 1 593.750 2.479 50 0 KEAAMO O=C(CSc1nc2cc(C(=O)NCCC[NH+]3CCOCC3)ccc2c(=O)n1C[C@H]1CCCO1)NCCc1ccccc1 ZINC000098049461 554166355 /nfs/dbraw/zinc/16/63/55/554166355.db2.gz DQTVRMZMWFRYAL-RUZDIDTESA-N 1 1 593.750 2.479 50 0 KEAAMO C[C@@H]1[NH2+][C@@]2(c3ccccc3N(CC(=O)N3CCOCC3)C2=O)[C@@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@@H]21 ZINC000100162573 554235628 /nfs/dbraw/zinc/23/56/28/554235628.db2.gz FVTZFOPRUPQXSV-LUODTHDFSA-N 1 1 524.577 2.038 50 0 KEAAMO COc1ccc(NC(=O)Cn2c3cc(=O)n(N4CC[NH+](C)CC4)c(C)c3c(=O)n2-c2nc3ccccc3s2)c(OC)c1 ZINC000100432352 554392435 /nfs/dbraw/zinc/39/24/35/554392435.db2.gz WJHAJTPBFMGVEK-UHFFFAOYSA-N 1 1 589.678 2.411 50 0 KEAAMO O=C1[C@@H]2CC=C(Cl)C[C@@H]2C(=O)N1CCCN1CC[NH+](CCCN2C(=O)[C@H]3CC=C(Cl)C[C@@H]3C2=O)CC1 ZINC000100700201 554451447 /nfs/dbraw/zinc/45/14/47/554451447.db2.gz QJTUCZXIWMBYSY-LRSLUSHPSA-N 1 1 537.488 2.420 50 0 KEAAMO O=C1[C@@H]2CC=C(Cl)C[C@H]2C(=O)N1CCCN1CC[NH+](CCCN2C(=O)[C@@H]3CC=C(Cl)C[C@@H]3C2=O)CC1 ZINC000100700206 554451366 /nfs/dbraw/zinc/45/13/66/554451366.db2.gz QJTUCZXIWMBYSY-YSFYHYPLSA-N 1 1 537.488 2.420 50 0 KEAAMO CC[N@H+]1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(CCOC)CCOC)cc3)c2C(=O)OC)C1 ZINC000100817767 554477931 /nfs/dbraw/zinc/47/79/31/554477931.db2.gz BGBQLZIUQOXYOJ-UHFFFAOYSA-N 1 1 539.676 2.449 50 0 KEAAMO CC[N@@H+]1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(CCOC)CCOC)cc3)c2C(=O)OC)C1 ZINC000100817767 554477927 /nfs/dbraw/zinc/47/79/27/554477927.db2.gz BGBQLZIUQOXYOJ-UHFFFAOYSA-N 1 1 539.676 2.449 50 0 KEAAMO O=C(NCCC[NH+]1CCOCC1)c1ccc2c(c1)NC(=O)[C@@H](CS(=O)(=O)Cc1cccc(Br)c1)N2 ZINC000101103458 554639387 /nfs/dbraw/zinc/63/93/87/554639387.db2.gz IROGWUCPHAGXNL-JOCHJYFZSA-N 1 1 565.490 2.249 50 0 KEAAMO O=C(NCCC[NH+]1CCOCC1)c1ccc2c(c1)NC(=O)[C@H](CS(=O)(=O)Cc1cccc(Br)c1)N2 ZINC000101103460 554639349 /nfs/dbraw/zinc/63/93/49/554639349.db2.gz IROGWUCPHAGXNL-QFIPXVFZSA-N 1 1 565.490 2.249 50 0 KEAAMO COc1ccc(-n2nc(C(=O)NCC(=O)NCC[N@@H+](C)CCc3ccccn3)c3ccccc3c2=O)cc1Cl ZINC000101188840 554670066 /nfs/dbraw/zinc/67/00/66/554670066.db2.gz NWSDKDAWADWQEX-UHFFFAOYSA-N 1 1 549.031 2.463 50 0 KEAAMO O=C(NCCC[NH+]1CCN(Cc2ccccc2)CC1)C1CCN(S(=O)(=O)c2cccc3nsnc32)CC1 ZINC000101403155 554760608 /nfs/dbraw/zinc/76/06/08/554760608.db2.gz PQAULDHWAQHWTK-UHFFFAOYSA-N 1 1 542.731 2.416 50 0 KEAAMO C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc3c(c2)N(CC(=O)N2CC[NH+](Cc4ccccc4)CC2)C(=O)CO3)C1 ZINC000101425831 554768433 /nfs/dbraw/zinc/76/84/33/554768433.db2.gz RWCSVJWHCFXSSF-SZPZYZBQSA-N 1 1 540.686 2.423 50 0 KEAAMO C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc3c(c2)N(CC(=O)N2CC[NH+](Cc4ccccc4)CC2)C(=O)CO3)C1 ZINC000101425833 554768466 /nfs/dbraw/zinc/76/84/66/554768466.db2.gz RWCSVJWHCFXSSF-VXKWHMMOSA-N 1 1 540.686 2.423 50 0 KEAAMO C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc3c(c2)N(CC(=O)N2CC[NH+](Cc4ccccc4)CC2)C(=O)CO3)C1 ZINC000101425836 554768443 /nfs/dbraw/zinc/76/84/43/554768443.db2.gz RWCSVJWHCFXSSF-FGZHOGPDSA-N 1 1 540.686 2.423 50 0 KEAAMO CCOC(=O)C1=C(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)NC(=O)N[C@@H]1c1cccc(OC)c1OC ZINC000101427842 554769189 /nfs/dbraw/zinc/76/91/89/554769189.db2.gz SJZLGFPAKQXHSI-RUZDIDTESA-N 1 1 538.601 2.421 50 0 KEAAMO CCOC(=O)C1=C(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)NC(=O)N[C@H]1c1cccc(OC)c1OC ZINC000101427845 554769203 /nfs/dbraw/zinc/76/92/03/554769203.db2.gz SJZLGFPAKQXHSI-VWLOTQADSA-N 1 1 538.601 2.421 50 0 KEAAMO CN(C)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)NCCC[NH+]1CCN(c3cccc(Cl)c3)CC1)cn2C ZINC000101446066 554774054 /nfs/dbraw/zinc/77/40/54/554774054.db2.gz BVPZASVNNOWTGM-UHFFFAOYSA-N 1 1 546.093 2.384 50 0 KEAAMO COc1ccc(Cl)cc1S(=O)(=O)N1CCN(CCOc2cccc(C[N@@H+](C)C[C@@H]3CCC(=O)N3)c2)CC1 ZINC000101692251 554830730 /nfs/dbraw/zinc/83/07/30/554830730.db2.gz XZDNXLKSBDZDEP-QFIPXVFZSA-N 1 1 551.109 2.444 50 0 KEAAMO COc1ccc(Cl)cc1S(=O)(=O)N1CCN(CCOc2cccc(C[N@@H+](C)C[C@H]3CCC(=O)N3)c2)CC1 ZINC000101692258 554830833 /nfs/dbraw/zinc/83/08/33/554830833.db2.gz XZDNXLKSBDZDEP-JOCHJYFZSA-N 1 1 551.109 2.444 50 0 KEAAMO COC(=O)c1nnn([C@H]2C[C@@H](C(=O)NCc3ccco3)[N@@H+](CC3=CC[C@H]4C[C@@H]3C4(C)C)C2)c1C(=O)OC ZINC000102069326 554873563 /nfs/dbraw/zinc/87/35/63/554873563.db2.gz DKCSDIFVPFVLQH-ZULIPRJHSA-N 1 1 511.579 2.369 50 0 KEAAMO COC(=O)c1nnn([C@H]2C[C@@H](C(=O)NCc3ccco3)[N@H+](CC3=CC[C@H]4C[C@@H]3C4(C)C)C2)c1C(=O)OC ZINC000102069326 554873560 /nfs/dbraw/zinc/87/35/60/554873560.db2.gz DKCSDIFVPFVLQH-ZULIPRJHSA-N 1 1 511.579 2.369 50 0 KEAAMO COc1ccc(CN2C[C@@H](OCc3ccccc3F)CN(C(=O)CC[N@@H+](C)[C@@H]3CCS(=O)(=O)C3)CC2=O)cc1 ZINC000102402295 1066207755 /nfs/dbraw/zinc/20/77/55/1066207755.db2.gz MOJKRSPPZUMZAD-ILBGXUMGSA-N 1 1 561.676 2.100 50 0 KEAAMO COc1ccc(CN2C[C@@H](OCc3ccccc3F)CN(C(=O)CC[N@H+](C)[C@@H]3CCS(=O)(=O)C3)CC2=O)cc1 ZINC000102402295 1066207746 /nfs/dbraw/zinc/20/77/46/1066207746.db2.gz MOJKRSPPZUMZAD-ILBGXUMGSA-N 1 1 561.676 2.100 50 0 KEAAMO COc1ccc(CN2C[C@H](OCc3ccccc3F)CN(C(=O)CC[N@@H+](C)[C@@H]3CCS(=O)(=O)C3)CC2=O)cc1 ZINC000102402298 1066207724 /nfs/dbraw/zinc/20/77/24/1066207724.db2.gz MOJKRSPPZUMZAD-NOZRDPDXSA-N 1 1 561.676 2.100 50 0 KEAAMO COc1ccc(CN2C[C@H](OCc3ccccc3F)CN(C(=O)CC[N@H+](C)[C@@H]3CCS(=O)(=O)C3)CC2=O)cc1 ZINC000102402298 1066207714 /nfs/dbraw/zinc/20/77/14/1066207714.db2.gz MOJKRSPPZUMZAD-NOZRDPDXSA-N 1 1 561.676 2.100 50 0 KEAAMO COc1ccc(C(=O)N2CCN(CCOc3cccc(C[N@@H+](C)C[C@@H]4CCC(=O)N4)c3)CC2)c(OC)c1OC ZINC000102599435 554977508 /nfs/dbraw/zinc/97/75/08/554977508.db2.gz ARAJFQPHPAOHIP-QFIPXVFZSA-N 1 1 540.661 2.260 50 0 KEAAMO COc1ccc(C(=O)N2CCN(CCOc3cccc(C[N@@H+](C)C[C@H]4CCC(=O)N4)c3)CC2)c(OC)c1OC ZINC000102599440 554977479 /nfs/dbraw/zinc/97/74/79/554977479.db2.gz ARAJFQPHPAOHIP-JOCHJYFZSA-N 1 1 540.661 2.260 50 0 KEAAMO COc1ccc(C[N@@H+]2C[C@H](C(=O)Nc3ccc4c(c3)CCC4)C[C@H](C(=O)NCCN3CCNC3=O)C2)cc1OC ZINC000102600735 554977615 /nfs/dbraw/zinc/97/76/15/554977615.db2.gz BVAZABXRJMTFEC-BJKOFHAPSA-N 1 1 549.672 2.411 50 0 KEAAMO 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1 1 554.731 2.364 50 0 KEAAMO C[N@@H+]1CCO[C@@H](CN(CCCOc2ccc(S(C)(=O)=O)cc2)CCCOc2ccc(S(C)(=O)=O)cc2)C1 ZINC000102750696 555044138 /nfs/dbraw/zinc/04/41/38/555044138.db2.gz AVKCEKLLJQSDIF-XMMPIXPASA-N 1 1 554.731 2.364 50 0 KEAAMO C[C@](NC(=O)NCC(=O)N1CC[NH+](Cc2ccccc2)CC1)(C(=O)N1CCN(Cc2ccccc2)CC1)C1CC1 ZINC000102844327 555084113 /nfs/dbraw/zinc/08/41/13/555084113.db2.gz OOCOWZUNTJNLTD-WJOKGBTCSA-N 1 1 546.716 2.143 50 0 KEAAMO C[C@@](NC(=O)NCC(=O)N1CC[NH+](Cc2ccccc2)CC1)(C(=O)N1CCN(Cc2ccccc2)CC1)C1CC1 ZINC000102844330 555084189 /nfs/dbraw/zinc/08/41/89/555084189.db2.gz OOCOWZUNTJNLTD-HKBQPEDESA-N 1 1 546.716 2.143 50 0 KEAAMO C[C@@H]1[NH2+][C@@]2(c3ccccc3N(CC(=O)N3CCOCC3)C2=O)[C@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@H]12 ZINC000103012502 555207268 /nfs/dbraw/zinc/20/72/68/555207268.db2.gz FVTZFOPRUPQXSV-MJIUFTLYSA-N 1 1 524.577 2.038 50 0 KEAAMO O=C(NCCC[NH+]1CCOCC1)c1c(-c2ccccc2)n(Cc2cccs2)c(=O)n1CCN1CCOCC1 ZINC000103088157 555267151 /nfs/dbraw/zinc/26/71/51/555267151.db2.gz 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555460138 /nfs/dbraw/zinc/46/01/38/555460138.db2.gz TZZVQRFKESSWCO-KNQAVFIVSA-N 1 1 514.648 2.259 50 0 KEAAMO C[C@H]1CCC[N@@H+](CCCNC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)C1 ZINC000103636254 555460096 /nfs/dbraw/zinc/46/00/96/555460096.db2.gz TZZVQRFKESSWCO-UGKGYDQZSA-N 1 1 514.648 2.259 50 0 KEAAMO CC[C@]12C=CC[N@H+]3CC[C@]4(c5cc(Br)c(OC)cc5N(C)[C@@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32 ZINC000103974182 562825069 /nfs/dbraw/zinc/82/50/69/562825069.db2.gz OTYOQSWRKXGMLS-UVMTUAEXSA-N 1 1 535.435 2.404 50 0 biogenic KEAAMO CC[C@]12C=CC[N@H+]3CC[C@]4(c5cc(Br)c(OC)cc5N(C)[C@@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@H]32 ZINC000103974187 562825050 /nfs/dbraw/zinc/82/50/50/562825050.db2.gz OTYOQSWRKXGMLS-REYCXTQBSA-N 1 1 535.435 2.404 50 0 biogenic KEAAMO CCOC(=O)N1CCN(C(=O)CSc2nn3c(nc4c(c3=O)C[N@@H+](CCc3ccccc3)CC4)s2)CC1 ZINC000113665864 571442268 /nfs/dbraw/zinc/44/22/68/571442268.db2.gz PKYIYYHPJGQKRE-UHFFFAOYSA-N 1 1 542.687 2.145 50 0 KEAAMO CCn1c(N2CC[NH+](C[C@H](O)COc3c(Br)cc(Br)cc3Br)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000150376943 571466490 /nfs/dbraw/zinc/46/64/90/571466490.db2.gz JCHOESILGISCKB-ZDUSSCGKSA-N 1 1 665.181 2.293 50 0 KEAAMO CCn1c(N2CC[NH+](C[C@@H](O)COc3c(Br)cc(Br)cc3Br)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000150376945 571466511 /nfs/dbraw/zinc/46/65/11/571466511.db2.gz JCHOESILGISCKB-CYBMUJFWSA-N 1 1 665.181 2.293 50 0 KEAAMO O=C(NCCC[NH+]1CCOCC1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(c3ncccn3)C[C@@H]12 ZINC000169677905 571555554 /nfs/dbraw/zinc/55/55/54/571555554.db2.gz CPYRVTMKQBVJDQ-IRLDBZIGSA-N 1 1 504.557 2.201 50 0 KEAAMO O=C(NCCC[NH+]1CCOCC1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(c3ncccn3)C[C@H]12 ZINC000225067537 571643678 /nfs/dbraw/zinc/64/36/78/571643678.db2.gz CPYRVTMKQBVJDQ-IFMALSPDSA-N 1 1 504.557 2.201 50 0 KEAAMO O=C(NCCC[NH+]1CCOCC1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(c3ncccn3)C[C@H]12 ZINC000225067598 571643727 /nfs/dbraw/zinc/64/37/27/571643727.db2.gz CPYRVTMKQBVJDQ-RBBKRZOGSA-N 1 1 504.557 2.201 50 0 KEAAMO O=c1cc(C[N@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)oc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c1O ZINC000225406348 571775490 /nfs/dbraw/zinc/77/54/90/571775490.db2.gz OBLBPEZLHUSAHF-YADHBBJMSA-N 1 1 546.624 2.173 50 0 KEAAMO O=c1cc(C[N@@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)oc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c1O ZINC000225406348 571775485 /nfs/dbraw/zinc/77/54/85/571775485.db2.gz OBLBPEZLHUSAHF-YADHBBJMSA-N 1 1 546.624 2.173 50 0 KEAAMO COC(=O)C[C@H](c1ccc2c(c1)n(C)c(=O)n2C)c1oc(C[N@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c1O ZINC000225421150 571788507 /nfs/dbraw/zinc/78/85/07/571788507.db2.gz NFPKQZUZCZYHKS-SLYNCCJLSA-N 1 1 560.607 2.012 50 0 KEAAMO COC(=O)C[C@H](c1ccc2c(c1)n(C)c(=O)n2C)c1oc(C[N@@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c1O ZINC000225421150 571788503 /nfs/dbraw/zinc/78/85/03/571788503.db2.gz NFPKQZUZCZYHKS-SLYNCCJLSA-N 1 1 560.607 2.012 50 0 KEAAMO COC(=O)C[C@@H](c1ccc2c(c1)n(C)c(=O)n2C)c1oc(C[N@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c1O ZINC000225421184 571788373 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COC(=O)COc1cccc([C@H](CC(=O)OC)c2oc(C[N@@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)cc(=O)c2O)c1 ZINC000225422679 571789239 /nfs/dbraw/zinc/78/92/39/571789239.db2.gz BPCKNTVJHJQZRE-RFWXGWTQSA-N 1 1 564.591 2.373 50 0 KEAAMO CC[C@]12C=CC[N@H+]3CC[C@]4(c5cc(Br)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@H]32 ZINC000230045794 562881071 /nfs/dbraw/zinc/88/10/71/562881071.db2.gz OTYOQSWRKXGMLS-XUNDTRFRSA-N 1 1 535.435 2.404 50 0 KEAAMO COCCC[N@@H+](CCNC(=O)c1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)cc1)Cc1ccco1 ZINC000247889977 572248577 /nfs/dbraw/zinc/24/85/77/572248577.db2.gz SWMLVEKARQSGNY-LEWJYISDSA-N 1 1 506.650 2.228 50 0 KEAAMO COCCC[N@@H+](CCNC(=O)c1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)cc1)Cc1ccco1 ZINC000247889983 572248755 /nfs/dbraw/zinc/24/87/55/572248755.db2.gz SWMLVEKARQSGNY-NHCUHLMSSA-N 1 1 506.650 2.228 50 0 KEAAMO C[C@@H]1[NH2+][C@@]2(c3ccccc3N(CC(=O)N3CCOCC3)C2=O)[C@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@@H]12 ZINC000247939336 572249998 /nfs/dbraw/zinc/24/99/98/572249998.db2.gz FVTZFOPRUPQXSV-UPYNIBQZSA-N 1 1 524.577 2.038 50 0 KEAAMO CC[N@H+]1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(C)C[C@H]4CCCO4)cc3)c2C(N)=O)C1 ZINC000248125868 562881642 /nfs/dbraw/zinc/88/16/42/562881642.db2.gz ORWQPEFVRZKMMN-MRXNPFEDSA-N 1 1 506.650 2.277 50 0 KEAAMO CC[N@@H+]1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(C)C[C@H]4CCCO4)cc3)c2C(N)=O)C1 ZINC000248125868 562881641 /nfs/dbraw/zinc/88/16/41/562881641.db2.gz ORWQPEFVRZKMMN-MRXNPFEDSA-N 1 1 506.650 2.277 50 0 KEAAMO CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(N4CC[NH+](C)CC4)o3)c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000252668042 572273952 /nfs/dbraw/zinc/27/39/52/572273952.db2.gz DTBCDNZRUGLABZ-DEOSSOPVSA-N 1 1 522.627 2.152 50 0 KEAAMO CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(N4CC[NH+](C)CC4)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000252668045 572273943 /nfs/dbraw/zinc/27/39/43/572273943.db2.gz DTBCDNZRUGLABZ-XMMPIXPASA-N 1 1 522.627 2.152 50 0 KEAAMO CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(N4CC[NH+](C)CC4)o3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 ZINC000252671034 572276579 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