smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1NC(=O)C2(CC[NH+](Cc3ccc(-n4cc[nH+]c4)cc3)CC2)N1Cc1ccccc1F ZINC000028704461 563061784 /nfs/dbraw/zinc/06/17/84/563061784.db2.gz UZBSSSZMVKCYFL-UHFFFAOYSA-N 2 2 433.487 3.302 1 0 IGAFLP COc1ccc2nccc([C@@H](O)C[NH+]3CCC([NH2+]Cc4ccc5c(n4)NCCC5)CC3)c2c1 ZINC000045323555 563130810 /nfs/dbraw/zinc/13/08/10/563130810.db2.gz RBBMMMJYPLTDJJ-VWLOTQADSA-N 2 2 447.583 3.284 1 0 IGAFLP Cc1cc(N)[nH+]c(C[C@@H]2C[NH2+]C[C@@H]2OCCNCC(F)(F)c2cc(F)cc(Cl)c2)c1 ZINC000072180949 563167025 /nfs/dbraw/zinc/16/70/25/563167025.db2.gz WCMZHGFWPJYQKM-KUHUBIRLSA-N 2 2 442.913 3.293 1 0 in-vitro IGAFLP Cc1[nH+]cc(-c2ccnc(Nc3ccc(C(=O)NCC[NH+](C)C)c(F)c3)n2)n1C(C)C ZINC000040846009 563107415 /nfs/dbraw/zinc/10/74/15/563107415.db2.gz CNSXYUZUUPJMQL-UHFFFAOYSA-N 2 2 425.512 3.404 1 0 IGAFLP O=C(c1ccc(Cl)cc1)N1CCN(CC[NH2+]CCCc2[nH]c3ccccc3[nH+]2)CC1 ZINC000073275101 563171580 /nfs/dbraw/zinc/17/15/80/563171580.db2.gz IIDCXEIXRJIVSU-UHFFFAOYSA-N 2 2 425.964 3.197 1 0 IGAFLP O=C(C[C@@H]1CCC[NH2+]C1)N1CC[NH+]([C@@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1 ZINC000027996091 563049069 /nfs/dbraw/zinc/04/90/69/563049069.db2.gz OCQMLWAKDUESEF-AVRWGWEMSA-N 2 2 439.003 3.457 1 0 IGAFLP Cc1[nH+]cc(-c2nc(Nc3ccc(C(=O)N4CC[NH+](C)CC4)cc3)ncc2F)n1C(C)C ZINC000040835997 563107226 /nfs/dbraw/zinc/10/72/26/563107226.db2.gz IOKHECWXZNKBBH-UHFFFAOYSA-N 2 2 437.523 3.500 1 0 IGAFLP Cc1oc(-c2ccccc2C)nc1C[N@@H+]1CCC[C@@H](C(=O)NCCC[NH+]2CCOCC2)C1 ZINC000004100902 562941877 /nfs/dbraw/zinc/94/18/77/562941877.db2.gz SITTZQIIZMJXSK-OAQYLSRUSA-N 2 2 440.588 3.009 3 0 IGAFLP Cc1oc(-c2ccccc2C)nc1C[N@H+]1CCC[C@@H](C(=O)NCCC[NH+]2CCOCC2)C1 ZINC000004100902 562941878 /nfs/dbraw/zinc/94/18/78/562941878.db2.gz SITTZQIIZMJXSK-OAQYLSRUSA-N 2 2 440.588 3.009 3 0 IGAFLP COc1ccc(C[N@@H+]2CCOc3ccc(C[NH+]4CCCC[C@@H]4CO)cc3C2)c(OC)c1 ZINC000011788213 562979237 /nfs/dbraw/zinc/97/92/37/562979237.db2.gz RATRFEYUOXIEDW-JOCHJYFZSA-N 2 2 426.557 3.445 1 0 IGAFLP COc1ccc(C[N@H+]2CCOc3ccc(C[NH+]4CCCC[C@@H]4CO)cc3C2)c(OC)c1 ZINC000011788213 562979239 /nfs/dbraw/zinc/97/92/39/562979239.db2.gz RATRFEYUOXIEDW-JOCHJYFZSA-N 2 2 426.557 3.445 1 0 IGAFLP COc1ccc(C[NH+]2CCOc3ccc(C[N@@H+]4CCCC[C@@H]4CO)cc3C2)c(OC)c1 ZINC000011788213 562979241 /nfs/dbraw/zinc/97/92/41/562979241.db2.gz RATRFEYUOXIEDW-JOCHJYFZSA-N 2 2 426.557 3.445 1 0 IGAFLP COc1ccc(C[NH+]2CCOc3ccc(C[N@H+]4CCCC[C@@H]4CO)cc3C2)c(OC)c1 ZINC000011788213 562979243 /nfs/dbraw/zinc/97/92/43/562979243.db2.gz RATRFEYUOXIEDW-JOCHJYFZSA-N 2 2 426.557 3.445 1 0 IGAFLP Cc1cccc(Cl)c1Nc1nc2ccc(N3CC[NH+](CCO)CC3)nc2n2c[nH+]cc12 ZINC000013582086 562994701 /nfs/dbraw/zinc/99/47/01/562994701.db2.gz IEVSCTYDBMFTDY-UHFFFAOYSA-N 2 2 437.935 3.097 1 0 IGAFLP C[C@@H](C[NH+]1CCN(C[C@H](c2ccccc2)N2CC[NH+](C)CC2)CC1)C(=O)c1ccccc1 ZINC000022927893 563026181 /nfs/dbraw/zinc/02/61/81/563026181.db2.gz NRCDDSSITXKKIP-JYFHCDHNSA-N 2 2 434.628 3.112 1 0 IGAFLP COc1ccc(CC[NH2+]C[C@H](O)COc2ccc(-c3[nH]c(C)c(C)[nH+]3)cc2)cc1OC ZINC000026017414 563028542 /nfs/dbraw/zinc/02/85/42/563028542.db2.gz XGYHUUYQWKNKNK-FQEVSTJZSA-N 2 2 425.529 3.283 1 0 IGAFLP O=C(C[C@H]1CCC[NH2+]C1)N1CC[NH+]([C@@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1 ZINC000027996102 563049100 /nfs/dbraw/zinc/04/91/00/563049100.db2.gz OCQMLWAKDUESEF-IQGLISFBSA-N 2 2 439.003 3.457 1 0 IGAFLP COc1ccc(CC[NH2+]C[C@@H](O)COc2ccc(-c3[nH]c(C)c(C)[nH+]3)cc2)cc1OC ZINC000026017406 563028582 /nfs/dbraw/zinc/02/85/82/563028582.db2.gz XGYHUUYQWKNKNK-HXUWFJFHSA-N 2 2 425.529 3.283 1 0 IGAFLP C[N@@H+]1CCC[C@H](C(=O)N2CC[NH+]([C@@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)C1 ZINC000028005389 563049344 /nfs/dbraw/zinc/04/93/44/563049344.db2.gz MPOASGQWTHRDQW-GBXCKJPGSA-N 2 2 439.003 3.409 1 0 IGAFLP C[N@H+]1CCC[C@H](C(=O)N2CC[NH+]([C@@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)C1 ZINC000028005389 563049345 /nfs/dbraw/zinc/04/93/45/563049345.db2.gz MPOASGQWTHRDQW-GBXCKJPGSA-N 2 2 439.003 3.409 1 0 IGAFLP CC(=O)Nc1ccc(O)cc1OC[C@@H]([NH3+])C[NH+]1CCC2(Cc3cc(Cl)ccc3O2)CC1 ZINC000095586737 563189291 /nfs/dbraw/zinc/18/92/91/563189291.db2.gz YUOTTWWEVRTDOU-SFHVURJKSA-N 2 2 445.947 3.180 1 0 IGAFLP COc1cccc(N2CC[NH+](CCCCNC(=O)c3ccc(-n4cc[nH+]c4)cc3)CC2)c1 ZINC000040847061 563107584 /nfs/dbraw/zinc/10/75/84/563107584.db2.gz QSHZDFROGASVTB-UHFFFAOYSA-N 2 2 433.556 3.213 1 0 in-vitro IGAFLP [NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)Nc1c2ccccc2[nH+]c2c1CCCC2 ZINC000040953071 563114192 /nfs/dbraw/zinc/11/41/92/563114192.db2.gz RVXPRAJVEVRQIX-FQEVSTJZSA-N 2 2 441.535 3.220 1 0 IGAFLP Cc1cnc(N2CCN(CCC[NH+]3CCCC3)CC2)nc1Oc1ccc(-n2cc[nH+]c2)cc1 ZINC000045228483 563125752 /nfs/dbraw/zinc/12/57/52/563125752.db2.gz NOAUJJVWAMCSOS-UHFFFAOYSA-N 2 2 447.587 3.371 1 0 IGAFLP C[NH+]1CCN(c2nc(NCCc3ccc(O)cc3)[nH+]c(N[C@H]3CCc4ccccc43)n2)CC1 ZINC000013492559 562990733 /nfs/dbraw/zinc/99/07/33/562990733.db2.gz MAUFRWSTBICIPT-QFIPXVFZSA-N 2 2 445.571 3.083 1 0 IGAFLP CCN(CC)c1nnnn1-c1ccc(OC)c(C[NH2+][C@H]2CCC[NH2+][C@H]2c2ccccc2)c1 ZINC000025975046 563027861 /nfs/dbraw/zinc/02/78/61/563027861.db2.gz FZNTVQGDYPVXAL-GMAHTHKFSA-N 2 2 435.576 3.100 1 0 IGAFLP c1coc(CN(CCC[NH2+]Cc2ccc3c(c2)OCO3)c2nc(-n3cc[nH+]c3)ns2)c1 ZINC000035970636 563090522 /nfs/dbraw/zinc/09/05/22/563090522.db2.gz UCZMKRVJWQMQJO-UHFFFAOYSA-N 2 2 438.513 3.232 1 0 IGAFLP [NH3+][C@H](Cc1ccccc1)C(=O)N1CC[NH+](CCNc2cc[nH+]c3cc(Cl)ccc23)CC1 ZINC000029211901 563076612 /nfs/dbraw/zinc/07/66/12/563076612.db2.gz DCKGIDATFXTMSY-OAQYLSRUSA-N 3 2 437.975 3.014 1 0 IGAFLP COc1ccc2nccc([C@@H](O)C[NH+]3CCC([NH2+]Cc4cc5ccccn5n4)CC3)c2c1 ZINC000045193382 563124085 /nfs/dbraw/zinc/12/40/85/563124085.db2.gz SQWLCFYTDDXVHA-VWLOTQADSA-N 2 2 431.540 3.179 1 0 IGAFLP [NH3+]C1CCC(Cn2nc(-c3ccccc3)c3c[nH+]c(NCCC[NH+]4CCOCC4)nc32)CC1 ZINC000084653522 563175008 /nfs/dbraw/zinc/17/50/08/563175008.db2.gz BXLNUAFWSAKMDZ-UHFFFAOYSA-N 3 2 449.603 3.145 1 0 IGAFLP [NH3+][C@H](CCc1ccccc1)C(=O)N1CC[NH+](CCCOc2ccc(C(=O)C3CC3)cc2)CC1 ZINC000013444788 562986814 /nfs/dbraw/zinc/98/68/14/562986814.db2.gz VCYFASOCVKPRSB-RUZDIDTESA-N 2 2 449.595 3.153 1 0 IGAFLP O=C(C[C@H]1CCC[NH2+]C1)N1CC[NH+]([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1 ZINC000027996108 563049035 /nfs/dbraw/zinc/04/90/35/563049035.db2.gz OCQMLWAKDUESEF-CJAUYULYSA-N 2 2 439.003 3.457 1 0 IGAFLP C[NH+]1CCN(CCNc2cc(-c3ccc(N4CC[NH+](C)CC4)cc3)[nH+]c3ccccc23)CC1 ZINC000028246164 563052128 /nfs/dbraw/zinc/05/21/28/563052128.db2.gz YFHMUUOYZGFCBP-UHFFFAOYSA-N 3 2 444.627 3.313 1 0 IGAFLP CN1CC[NH+](CCNc2cc(-c3ccc(N4CC[NH+](C)CC4)cc3)[nH+]c3ccccc23)CC1 ZINC000028246164 563052129 /nfs/dbraw/zinc/05/21/29/563052129.db2.gz YFHMUUOYZGFCBP-UHFFFAOYSA-N 3 2 444.627 3.313 1 0 IGAFLP C[NH+](C)CCCNc1nc(NCCc2ccccc2)c(C(=O)NCc2ccccc2)c[nH+]1 ZINC000045315003 563129766 /nfs/dbraw/zinc/12/97/66/563129766.db2.gz HXDSDWNWZFONEA-UHFFFAOYSA-N 2 2 432.572 3.425 1 0 IGAFLP Nc1[nH+]cc(-c2ccc(C(=O)N3CC[NH2+]CC3)cc2)cc1-c1ccc(C(F)(F)F)nc1 ZINC000095576332 563185930 /nfs/dbraw/zinc/18/59/30/563185930.db2.gz YKYRALGUUUMXIK-UHFFFAOYSA-N 2 2 427.430 3.457 1 0 IGAFLP COc1ccccc1C[NH2+]CCC[NH2+]CCCC[NH2+]CCC[NH2+]Cc1ccccc1OC ZINC000013803017 563008103 /nfs/dbraw/zinc/00/81/03/563008103.db2.gz SPIYLWWOSSDUFV-UHFFFAOYSA-N 4 2 442.648 3.323 1 0 IGAFLP O[C@@H](C[NH2+]Cc1ccccc1OCC[NH+]1CCOCC1)c1cc(Br)cs1 ZINC000014966869 563016395 /nfs/dbraw/zinc/01/63/95/563016395.db2.gz LNYWDHPWDZWQMF-KRWDZBQOSA-N 2 2 441.391 3.045 1 0 IGAFLP C[NH+]1CCN([C@H](CN2CC[NH+](CCC(=O)c3ccccc3)CC2)c2ccc(F)cc2)CC1 ZINC000022928090 563026328 /nfs/dbraw/zinc/02/63/28/563026328.db2.gz XJGAPXSPECFBHF-RUZDIDTESA-N 2 2 438.591 3.005 1 0 IGAFLP CN1c2ccc(OC(=O)NCCCCCCC[NH+]3CCOCC3)cc2[C@]2(C)CC[N@@H+](C)[C@H]12 ZINC000026179579 563029648 /nfs/dbraw/zinc/02/96/48/563029648.db2.gz FWJLNPNOFSXKMI-NOZRDPDXSA-N 2 2 444.620 3.427 1 0 IGAFLP CN1c2ccc(OC(=O)NCCCCCCC[NH+]3CCOCC3)cc2[C@]2(C)CC[N@H+](C)[C@H]12 ZINC000026179579 563029650 /nfs/dbraw/zinc/02/96/50/563029650.db2.gz FWJLNPNOFSXKMI-NOZRDPDXSA-N 2 2 444.620 3.427 1 0 IGAFLP COc1ccc2[nH+]ccc(-n3cc4c(n3)CC[C@@H]([NH2+]Cc3ccc5c(c3)OCCO5)C4)c2n1 ZINC000028817428 563064647 /nfs/dbraw/zinc/06/46/47/563064647.db2.gz PUMMDKPFMQVVGY-GOSISDBHSA-N 2 2 443.507 3.242 1 0 IGAFLP Cc1ccc(O)c(Cn2c(NC3CC[NH+](C[C@H]([NH3+])C(C)C)CC3)nc3c2nccc3C)n1 ZINC000029134081 563076034 /nfs/dbraw/zinc/07/60/34/563076034.db2.gz AVBWOONGZWBZQI-IBGZPJMESA-N 2 2 437.592 3.057 1 0 IGAFLP COc1ccc2nccc([C@@H](O)C[NH+]3CCC([NH2+]Cc4cc5ccccc5[nH]4)CC3)c2n1 ZINC000045191005 563123574 /nfs/dbraw/zinc/12/35/74/563123574.db2.gz YEDOIJMMFBRRGO-QHCPKHFHSA-N 2 2 431.540 3.407 1 0 IGAFLP O=C(NCCCN1CC[NH+](CCCNc2cc[nH+]c3cc(Cl)ccc23)CC1)C1CC1 ZINC000027640826 563045004 /nfs/dbraw/zinc/04/50/04/563045004.db2.gz SPLMIOWCRJGDJI-UHFFFAOYSA-N 2 2 429.996 3.224 1 0 IGAFLP O=C(NCCC[NH+]1CCN(CCCNc2cc[nH+]c3cc(Cl)ccc23)CC1)C1CC1 ZINC000027640826 563045005 /nfs/dbraw/zinc/04/50/05/563045005.db2.gz SPLMIOWCRJGDJI-UHFFFAOYSA-N 2 2 429.996 3.224 1 0 IGAFLP C[N@H+](C[C@](O)(Cn1cncn1)c1ccc(F)cc1F)C1CC[NH+](Cc2ccccc2)CC1 ZINC000066260025 563160669 /nfs/dbraw/zinc/16/06/69/563160669.db2.gz DBKKWYIWYDMXMI-DEOSSOPVSA-N 2 2 441.526 3.041 1 0 IGAFLP C[N@@H+](C[C@](O)(Cn1cncn1)c1ccc(F)cc1F)C1CC[NH+](Cc2ccccc2)CC1 ZINC000066260025 563160670 /nfs/dbraw/zinc/16/06/70/563160670.db2.gz DBKKWYIWYDMXMI-DEOSSOPVSA-N 2 2 441.526 3.041 1 0 IGAFLP C[N@@H+]1CCC[C@@H](C(=O)N2CC[NH+]([C@@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)C1 ZINC000028005385 563049378 /nfs/dbraw/zinc/04/93/78/563049378.db2.gz MPOASGQWTHRDQW-HYBUGGRVSA-N 2 2 439.003 3.409 1 0 IGAFLP C[N@H+]1CCC[C@@H](C(=O)N2CC[NH+]([C@@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)C1 ZINC000028005385 563049379 /nfs/dbraw/zinc/04/93/79/563049379.db2.gz MPOASGQWTHRDQW-HYBUGGRVSA-N 2 2 439.003 3.409 1 0 IGAFLP Cc1ccc(O)c(Cn2c(NC3CC[NH+](C[C@@H]([NH3+])C(C)C)CC3)nc3c2nccc3C)n1 ZINC000029134083 563076026 /nfs/dbraw/zinc/07/60/26/563076026.db2.gz AVBWOONGZWBZQI-LJQANCHMSA-N 2 2 437.592 3.057 1 0 IGAFLP [NH3+][C@@H](Cc1ccccc1)C(=O)N1CC[NH+](CCNc2cc[nH+]c3cc(Cl)ccc23)CC1 ZINC000029211896 563076607 /nfs/dbraw/zinc/07/66/07/563076607.db2.gz DCKGIDATFXTMSY-NRFANRHFSA-N 3 2 437.975 3.014 1 0 IGAFLP Cc1cc(C)[nH+]c(CC(=O)Nc2ccc(CC[NH2+]C[C@H](O)COc3ccccc3)cc2)c1 ZINC000040876191 563109408 /nfs/dbraw/zinc/10/94/08/563109408.db2.gz FQWZNIUMQVNSJJ-DEOSSOPVSA-N 2 2 433.552 3.452 1 0 IGAFLP COc1ccc(C2=[NH+]c3cc(C(=O)NCC[NH+]4CCOCC4)ccc3CN2C(C)C)cc1 ZINC000049763292 563139344 /nfs/dbraw/zinc/13/93/44/563139344.db2.gz DKBOLPXXAXMNSZ-UHFFFAOYSA-N 2 2 436.556 3.060 1 0 IGAFLP C[N@H+](C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F)C1CC[NH+](Cc2ccccc2)CC1 ZINC000066260024 563160681 /nfs/dbraw/zinc/16/06/81/563160681.db2.gz DBKKWYIWYDMXMI-XMMPIXPASA-N 2 2 441.526 3.041 1 0 IGAFLP C[N@@H+](C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F)C1CC[NH+](Cc2ccccc2)CC1 ZINC000066260024 563160683 /nfs/dbraw/zinc/16/06/83/563160683.db2.gz DBKKWYIWYDMXMI-XMMPIXPASA-N 2 2 441.526 3.041 1 0 IGAFLP Cc1oc(-c2ccccc2C)nc1C[NH+]1CCC(C(=O)NCCC[NH+]2CCOCC2)CC1 ZINC000004111656 562942133 /nfs/dbraw/zinc/94/21/33/562942133.db2.gz BXYBGEAXGCDRSR-UHFFFAOYSA-N 2 2 440.588 3.009 3 0 IGAFLP CN(c1ccc2c(c1)[nH+]c(Cc1ccc(C(N)=[NH2+])cc1)n2C)S(=O)(=O)c1ccccc1 ZINC000013473160 562988249 /nfs/dbraw/zinc/98/82/49/562988249.db2.gz SYZUJYFPAVCVJF-UHFFFAOYSA-N 2 2 433.537 3.273 1 0 IGAFLP Fc1ccc(Cn2c3ccccc3[nH+]c2NC2CC[NH+](CCN3CCOCC3)CC2)cc1 ZINC000029564028 563082498 /nfs/dbraw/zinc/08/24/98/563082498.db2.gz PHPVGAUBBVEUOV-UHFFFAOYSA-N 2 2 437.563 3.432 1 0 IGAFLP CCc1cccc2nc(-c3cccnc3N3CC[NH+](C4CC[NH+](C)CC4)CC3)oc(=O)c12 ZINC000043061180 563117692 /nfs/dbraw/zinc/11/76/92/563117692.db2.gz UKDHSIYUBSOPCS-UHFFFAOYSA-N 2 2 433.556 3.029 1 0 IGAFLP C[NH+]1CCN(c2nc(NCCc3ccc(O)cc3)[nH+]c(N[C@@H]3CCc4ccccc43)n2)CC1 ZINC000013492558 562990699 /nfs/dbraw/zinc/99/06/99/562990699.db2.gz MAUFRWSTBICIPT-JOCHJYFZSA-N 2 2 445.571 3.083 1 0 IGAFLP COc1cc2[nH+]cc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CC[NH+](C)CC1 ZINC000040935709 563112688 /nfs/dbraw/zinc/11/26/88/563112688.db2.gz ZJODRBGRKHPTDB-UHFFFAOYSA-N 2 2 427.455 3.116 1 0 IGAFLP COc1ccc2nccc([C@@H](O)C[NH+]3CCC([NH2+]C[C@H]4COc5ccccc5O4)CC3)c2c1 ZINC000045187019 563122823 /nfs/dbraw/zinc/12/28/23/563122823.db2.gz BLHQLTMQRJWRSP-RDPSFJRHSA-N 2 2 449.551 3.171 1 0 IGAFLP C[N@@H+]1CCC[C@H](C(=O)N2CC[NH+]([C@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)C1 ZINC000058533851 563143994 /nfs/dbraw/zinc/14/39/94/563143994.db2.gz MPOASGQWTHRDQW-RDPSFJRHSA-N 2 2 439.003 3.409 1 0 IGAFLP C[N@H+]1CCC[C@H](C(=O)N2CC[NH+]([C@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)C1 ZINC000058533851 563143996 /nfs/dbraw/zinc/14/39/96/563143996.db2.gz MPOASGQWTHRDQW-RDPSFJRHSA-N 2 2 439.003 3.409 1 0 IGAFLP C[NH+]1CCC=C(c2nsnc2OCCCCOc2nsnc2C2=CCC[N@@H+](C)C2)C1 ZINC000027523237 563042935 /nfs/dbraw/zinc/04/29/35/563042935.db2.gz OJDJEYGCDIFOLB-UHFFFAOYSA-N 2 2 448.618 3.065 1 0 IGAFLP C[NH+]1CCC=C(c2nsnc2OCCCCOc2nsnc2C2=CCC[N@H+](C)C2)C1 ZINC000027523237 563042936 /nfs/dbraw/zinc/04/29/36/563042936.db2.gz OJDJEYGCDIFOLB-UHFFFAOYSA-N 2 2 448.618 3.065 1 0 IGAFLP CC(C)C(=O)NCCCN1CC[NH+](CCCNc2cc[nH+]c3cc(Cl)ccc23)CC1 ZINC000027642796 563045068 /nfs/dbraw/zinc/04/50/68/563045068.db2.gz XQPWWOINAVICDQ-UHFFFAOYSA-N 2 2 432.012 3.470 1 0 IGAFLP CC(C)C(=O)NCCC[NH+]1CCN(CCCNc2cc[nH+]c3cc(Cl)ccc23)CC1 ZINC000027642796 563045069 /nfs/dbraw/zinc/04/50/69/563045069.db2.gz XQPWWOINAVICDQ-UHFFFAOYSA-N 2 2 432.012 3.470 1 0 IGAFLP O=C(CC1CC[NH2+]CC1)N1CC[NH+]([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1 ZINC000027992994 563048977 /nfs/dbraw/zinc/04/89/77/563048977.db2.gz DTCKFVVHXZOMKV-VWLOTQADSA-N 2 2 439.003 3.457 1 0 IGAFLP COc1ccc2[nH+]ccc(-n3cc4c(n3)CC[C@H]([NH2+]Cc3ccc5c(c3)OCO5)C4)c2n1 ZINC000028817429 563064608 /nfs/dbraw/zinc/06/46/08/563064608.db2.gz SMQFKGRTTJNMAK-KRWDZBQOSA-N 2 2 429.480 3.200 1 0 IGAFLP COc1ccc2[nH+]ccc(-n3cc4c(n3)CC[C@@H]([NH2+]Cc3ccc5c(c3)OCO5)C4)c2n1 ZINC000028817430 563064650 /nfs/dbraw/zinc/06/46/50/563064650.db2.gz SMQFKGRTTJNMAK-QGZVFWFLSA-N 2 2 429.480 3.200 1 0 IGAFLP C[NH2+][C@H](Cc1ccccc1)C(=O)N1CC[NH+](CCCOc2ccc(C(=O)C3CC3)cc2)CC1 ZINC000013444848 562986819 /nfs/dbraw/zinc/98/68/19/562986819.db2.gz NQVNEFLFZVEJSK-RUZDIDTESA-N 2 2 449.595 3.023 1 0 IGAFLP C[NH+]1CCN([C@@H](CN2CC[NH+](CCC(=O)c3ccccc3)CC2)c2ccc(F)cc2)CC1 ZINC000022928087 563026270 /nfs/dbraw/zinc/02/62/70/563026270.db2.gz XJGAPXSPECFBHF-VWLOTQADSA-N 2 2 438.591 3.005 1 0 IGAFLP O=C(C[C@@H]1CCC[NH2+]C1)N1CC[NH+]([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1 ZINC000027996097 563049073 /nfs/dbraw/zinc/04/90/73/563049073.db2.gz OCQMLWAKDUESEF-BVZFJXPGSA-N 2 2 439.003 3.457 1 0 IGAFLP CCCn1c(-c2ccc(F)cc2)nc2c1nc(C)nc2N1CC[NH+](CCn2cc[nH+]c2)CC1 ZINC000036384596 563094368 /nfs/dbraw/zinc/09/43/68/563094368.db2.gz AFJLUOMRJGCNEK-UHFFFAOYSA-N 2 2 448.550 3.370 1 0 IGAFLP COc1ccc2nccc([C@@H](O)C[NH+]3CCC([NH2+]Cc4ccc5c(c4)OCCO5)CC3)c2c1 ZINC000053046005 563140910 /nfs/dbraw/zinc/14/09/10/563140910.db2.gz WZCJTDWSEDVQNY-DEOSSOPVSA-N 2 2 449.551 3.302 1 0 IGAFLP COc1ccc(C[N@@H+]2CCOc3ccc(C[NH+]4CCC(O)CC4)cc3C2)c(OC)c1OC ZINC000011783645 562979203 /nfs/dbraw/zinc/97/92/03/562979203.db2.gz WXZKLKISHUWTKZ-UHFFFAOYSA-N 2 2 442.556 3.064 1 0 IGAFLP COc1ccc(C[N@H+]2CCOc3ccc(C[NH+]4CCC(O)CC4)cc3C2)c(OC)c1OC ZINC000011783645 562979204 /nfs/dbraw/zinc/97/92/04/562979204.db2.gz WXZKLKISHUWTKZ-UHFFFAOYSA-N 2 2 442.556 3.064 1 0 IGAFLP O=C1C[N@H+](CCc2ccc(F)cc2)CCN1[C@H]1CCc2cc(Cn3cc[nH+]c3)ccc2C1 ZINC000036126694 563091195 /nfs/dbraw/zinc/09/11/95/563091195.db2.gz GCYKFPCFTPBZFL-VWLOTQADSA-N 2 2 432.543 3.315 1 0 IGAFLP O=C1C[N@@H+](CCc2ccc(F)cc2)CCN1[C@H]1CCc2cc(Cn3cc[nH+]c3)ccc2C1 ZINC000036126694 563091196 /nfs/dbraw/zinc/09/11/96/563091196.db2.gz GCYKFPCFTPBZFL-VWLOTQADSA-N 2 2 432.543 3.315 1 0 IGAFLP [NH3+][C@H](CC1CCCCC1)C(=O)N1CC[NH+](CCCOc2ccc(C(=O)C3CC3)cc2)CC1 ZINC000013444838 562986805 /nfs/dbraw/zinc/98/68/05/562986805.db2.gz SIFNBTNSQZZNNX-XMMPIXPASA-N 2 2 441.616 3.490 1 0 IGAFLP C[NH+]1CCN(c2nc(NCCCc3ccccc3)[nH+]c(NCCc3cccc(O)c3)n2)CC1 ZINC000013492549 562990656 /nfs/dbraw/zinc/99/06/56/562990656.db2.gz RMGNQWLXBVDWTQ-UHFFFAOYSA-N 2 2 447.587 3.028 1 0 IGAFLP Cc1c(CN2CC[NH+](C)CC2)c(CN2CC[NH+](C)CC2)c(C)n1-c1ccc(Cl)cc1 ZINC000019365607 563022747 /nfs/dbraw/zinc/02/27/47/563022747.db2.gz GMJGLTDBXPXVRV-UHFFFAOYSA-N 2 2 430.040 3.242 1 0 IGAFLP Cc1c(CN2CC[NH+](C)CC2)c(C[NH+]2CCN(C)CC2)c(C)n1-c1ccc(Cl)cc1 ZINC000019365607 563022748 /nfs/dbraw/zinc/02/27/48/563022748.db2.gz GMJGLTDBXPXVRV-UHFFFAOYSA-N 2 2 430.040 3.242 1 0 IGAFLP COc1ccc2nccc([C@@H](O)C[NH+]3CCC([NH2+]Cc4cn5cc(F)ccc5n4)CC3)c2c1 ZINC000045323228 563130658 /nfs/dbraw/zinc/13/06/58/563130658.db2.gz KVGGYVKJTJZGJS-DEOSSOPVSA-N 2 2 449.530 3.318 1 0 IGAFLP Cc1nc2nc(C(=O)NCCc3c[nH+]c[nH]3)cn2c(-c2ccc(Cl)cc2Cl)c1C[NH3+] ZINC000058582951 563145137 /nfs/dbraw/zinc/14/51/37/563145137.db2.gz BXRCSZPNYWMUNQ-UHFFFAOYSA-N 2 2 444.326 3.166 1 0 IGAFLP Cc1nc2nc(C(=O)NCCc3c[nH]c[nH+]3)cn2c(-c2ccc(Cl)cc2Cl)c1C[NH3+] ZINC000058582951 563145138 /nfs/dbraw/zinc/14/51/38/563145138.db2.gz BXRCSZPNYWMUNQ-UHFFFAOYSA-N 2 2 444.326 3.166 1 0 IGAFLP C[NH+]1CCN(C(=O)C[NH2+][C@H]2C[C@@H]2c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)CC1 ZINC000096172307 563195672 /nfs/dbraw/zinc/19/56/72/563195672.db2.gz NHJJMHKNDUIOBH-RTWAWAEBSA-N 2 2 433.474 3.472 1 0 IGAFLP COc1cc(OC)c(C[N@@H+]2CCOc3ccc(C[NH+]4CCC(O)CC4)cc3C2)c(OC)c1 ZINC000011996144 562980195 /nfs/dbraw/zinc/98/01/95/562980195.db2.gz LMBMMPNWRDNSRK-UHFFFAOYSA-N 2 2 442.556 3.064 1 0 IGAFLP COc1cc(OC)c(C[N@H+]2CCOc3ccc(C[NH+]4CCC(O)CC4)cc3C2)c(OC)c1 ZINC000011996144 562980197 /nfs/dbraw/zinc/98/01/97/562980197.db2.gz LMBMMPNWRDNSRK-UHFFFAOYSA-N 2 2 442.556 3.064 1 0 IGAFLP COC(=O)[C@@H]1CCC[N@@H+]1Cc1ccc(C[NH+]2CCN(c3ccccc3OC)CC2)s1 ZINC000013445391 562986959 /nfs/dbraw/zinc/98/69/59/562986959.db2.gz WSVLBNNZDIDXTO-NRFANRHFSA-N 2 2 429.586 3.216 1 0 IGAFLP COC(=O)[C@@H]1CCC[N@H+]1Cc1ccc(C[NH+]2CCN(c3ccccc3OC)CC2)s1 ZINC000013445391 562986962 /nfs/dbraw/zinc/98/69/62/562986962.db2.gz WSVLBNNZDIDXTO-NRFANRHFSA-N 2 2 429.586 3.216 1 0 IGAFLP O=C(CC1CC[NH2+]CC1)N1CC[NH+]([C@@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1 ZINC000027992988 563049003 /nfs/dbraw/zinc/04/90/03/563049003.db2.gz DTCKFVVHXZOMKV-RUZDIDTESA-N 2 2 439.003 3.457 1 0 IGAFLP COc1ccc2nccc([C@@H](O)C[NH+]3CCC([NH2+]Cc4cc5ccccc5nn4)CC3)c2c1 ZINC000045337545 563131607 /nfs/dbraw/zinc/13/16/07/563131607.db2.gz YOMVNIMAMBAGEN-SANMLTNESA-N 2 2 443.551 3.474 1 0 IGAFLP C[NH2+]CC[NH2+]Cc1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2ccccc2C)c1 ZINC000049111356 563138238 /nfs/dbraw/zinc/13/82/38/563138238.db2.gz NNCCYRAADNQTKP-UHFFFAOYSA-N 2 2 445.489 3.439 1 0 IGAFLP C[C@]12CC[C@@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2NC(=O)[C@@H]([NH3+])Cc1c[nH+]c[nH]1 ZINC000061946710 563151264 /nfs/dbraw/zinc/15/12/64/563151264.db2.gz MGSCSNZRAARZBH-CXWIFCRUSA-N 2 2 426.605 3.088 3 0 IGAFLP C[C@H](C[NH+]1CCN(C[C@@H](c2ccccc2)N2CC[NH+](C)CC2)CC1)C(=O)c1ccccc1 ZINC000022927910 563026202 /nfs/dbraw/zinc/02/62/02/563026202.db2.gz NRCDDSSITXKKIP-BVAGGSTKSA-N 2 2 434.628 3.112 1 0 IGAFLP C[C@H](C[NH+]1CCN(C[C@H](c2ccccc2)N2CC[NH+](C)CC2)CC1)C(=O)c1ccccc1 ZINC000022927898 563026207 /nfs/dbraw/zinc/02/62/07/563026207.db2.gz NRCDDSSITXKKIP-ZEQKJWHPSA-N 2 2 434.628 3.112 1 0 IGAFLP C[NH+]1CCN(CC(=O)Nc2cc(CO)cc(Nc3cc[nH+]c4cc(Cl)ccc34)c2)CC1 ZINC000026720876 563035641 /nfs/dbraw/zinc/03/56/41/563035641.db2.gz GZVUFPILWKYDIY-UHFFFAOYSA-N 2 2 439.947 3.310 1 0 IGAFLP Cc1ccc(O)cc1Nc1cc(NN2CC[NH+](C)CC2)[nH+]c(-n2cnc3ccccc32)n1 ZINC000028604236 563059684 /nfs/dbraw/zinc/05/96/84/563059684.db2.gz YGIOZEDCNGHXBE-UHFFFAOYSA-N 2 2 430.516 3.147 1 0 IGAFLP COc1ccc2nccc([C@@H](O)C[NH+]3CCC([NH2+]C[C@@H]4COc5ccccc5O4)CC3)c2c1 ZINC000045187016 563122754 /nfs/dbraw/zinc/12/27/54/563122754.db2.gz BLHQLTMQRJWRSP-YKSBVNFPSA-N 2 2 449.551 3.171 1 0 IGAFLP C[NH+](C)C1CC[NH+](Cc2ccc(N3CC[NH+](Cc4cccc5[nH]ccc54)CC3)nc2)CC1 ZINC000045201466 563124664 /nfs/dbraw/zinc/12/46/64/563124664.db2.gz LSNLBGYBSAQEMH-UHFFFAOYSA-N 3 2 432.616 3.411 1 0 IGAFLP C[NH+](C)CCOc1cc(-c2cn[nH]c2)c(F)cc1NC(=O)[C@H]1Cc2ccccc2C[N@@H+]1C ZINC000058575243 563144761 /nfs/dbraw/zinc/14/47/61/563144761.db2.gz DQDGPBWHPGDZRS-JOCHJYFZSA-N 2 2 437.519 3.151 1 0 IGAFLP C[NH+](C)CCOc1cc(-c2cn[nH]c2)c(F)cc1NC(=O)[C@H]1Cc2ccccc2C[N@H+]1C ZINC000058575243 563144762 /nfs/dbraw/zinc/14/47/62/563144762.db2.gz DQDGPBWHPGDZRS-JOCHJYFZSA-N 2 2 437.519 3.151 1 0 IGAFLP COc1ccc2nccc([C@@H](O)C[NH+]3CCC([NH2+]Cc4cc5ccccc5cn4)CC3)c2n1 ZINC000045191297 563123703 /nfs/dbraw/zinc/12/37/03/563123703.db2.gz AUYINJVKPPIZIJ-DEOSSOPVSA-N 2 2 443.551 3.474 1 0 IGAFLP C[NH+]1CCN(c2nc(NCCCc3ccccc3)[nH+]c(NCCc3ccc(O)cc3)n2)CC1 ZINC000013492548 562990601 /nfs/dbraw/zinc/99/06/01/562990601.db2.gz NHTJJZKDVJPZAK-UHFFFAOYSA-N 2 2 447.587 3.028 1 0 IGAFLP C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2NC(=O)[C@@H]([NH3+])Cc1c[nH+]c[nH]1 ZINC000061946708 563151249 /nfs/dbraw/zinc/15/12/49/563151249.db2.gz MGSCSNZRAARZBH-DKXQRPFASA-N 2 2 426.605 3.088 3 0 IGAFLP COc1ccc2[nH+]ccc(-n3cc4c(n3)CC[C@H]([NH2+]Cc3ccc5c(c3)OCCO5)C4)c2n1 ZINC000028817427 563064598 /nfs/dbraw/zinc/06/45/98/563064598.db2.gz PUMMDKPFMQVVGY-SFHVURJKSA-N 2 2 443.507 3.242 1 0 IGAFLP Cc1oc(-c2ccccc2C)nc1C[N@@H+]1CCC[C@H](C(=O)NCCC[NH+]2CCOCC2)C1 ZINC000004100899 562941792 /nfs/dbraw/zinc/94/17/92/562941792.db2.gz SITTZQIIZMJXSK-NRFANRHFSA-N 2 2 440.588 3.009 3 0 IGAFLP Cc1oc(-c2ccccc2C)nc1C[N@H+]1CCC[C@H](C(=O)NCCC[NH+]2CCOCC2)C1 ZINC000004100899 562941793 /nfs/dbraw/zinc/94/17/93/562941793.db2.gz SITTZQIIZMJXSK-NRFANRHFSA-N 2 2 440.588 3.009 3 0 IGAFLP COc1ccccc1N1CC[NH+](CCCCNC(=O)c2ccc(-n3cc[nH+]c3)cc2)CC1 ZINC000013679123 563000823 /nfs/dbraw/zinc/00/08/23/563000823.db2.gz NTASTGHPPLINPW-UHFFFAOYSA-N 2 2 433.556 3.213 1 0 in-vitro IGAFLP CN1c2ccc(OC(=O)NCCCCCC[NH+]3CCOCC3)cc2[C@]2(C)CC[N@@H+](C)[C@H]12 ZINC000026179389 563029525 /nfs/dbraw/zinc/02/95/25/563029525.db2.gz OAZAZSVSTJITEI-VWNXMTODSA-N 2 2 430.593 3.037 1 0 IGAFLP CN1c2ccc(OC(=O)NCCCCCC[NH+]3CCOCC3)cc2[C@]2(C)CC[N@H+](C)[C@H]12 ZINC000026179389 563029527 /nfs/dbraw/zinc/02/95/27/563029527.db2.gz OAZAZSVSTJITEI-VWNXMTODSA-N 2 2 430.593 3.037 1 0 IGAFLP C[NH+]1CCN(c2ccc(-c3cc(NCC[NH+]4CCOCC4)c4ccccc4[nH+]3)cc2)CC1 ZINC000028640384 563060157 /nfs/dbraw/zinc/06/01/57/563060157.db2.gz LFDVGAYUTSPXPS-UHFFFAOYSA-N 3 2 431.584 3.398 1 0 IGAFLP Cc1cc(Oc2ccc(-n3cc[nH+]c3)cc2)nc(N2CCN(CCC[NH+]3CCCC3)CC2)n1 ZINC000045202291 563124867 /nfs/dbraw/zinc/12/48/67/563124867.db2.gz ZVRVXKHNQUPREY-UHFFFAOYSA-N 2 2 447.587 3.371 1 0 IGAFLP O[C@H](C[NH2+]Cc1ccccc1OCC[NH+]1CCOCC1)c1cc(Br)cs1 ZINC000014966873 563016386 /nfs/dbraw/zinc/01/63/86/563016386.db2.gz LNYWDHPWDZWQMF-QGZVFWFLSA-N 2 2 441.391 3.045 1 0 IGAFLP C[C@@H](C[NH+]1CCN(C[C@@H](c2ccccc2)N2CC[NH+](C)CC2)CC1)C(=O)c1ccccc1 ZINC000022927903 563026170 /nfs/dbraw/zinc/02/61/70/563026170.db2.gz NRCDDSSITXKKIP-OZXSUGGESA-N 2 2 434.628 3.112 1 0 IGAFLP COc1cc2c(cc1OC)C1=[NH+]O[C@@H](CN3CC[NH+](C/C=C/c4ccccc4)CC3)[C@@H]1CN2 ZINC000022933253 563026287 /nfs/dbraw/zinc/02/62/87/563026287.db2.gz XWFFXPGAYIJUAN-ZPWQMVEJSA-N 2 2 448.567 3.179 1 0 IGAFLP COc1cc2c(cc1OC)C1=[NH+]O[C@@H](C[NH+]3CCN(C/C=C/c4ccccc4)CC3)[C@@H]1CN2 ZINC000022933253 563026289 /nfs/dbraw/zinc/02/62/89/563026289.db2.gz XWFFXPGAYIJUAN-ZPWQMVEJSA-N 2 2 448.567 3.179 1 0 IGAFLP O=C(NC1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)c1ccccc1NCc1c[nH+]c[nH]1 ZINC000028526894 563056973 /nfs/dbraw/zinc/05/69/73/563056973.db2.gz ZQLPWMOMHXDEQE-UHFFFAOYSA-N 2 2 433.512 3.145 1 0 IGAFLP O=C(NC1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)c1ccccc1NCc1c[nH]c[nH+]1 ZINC000028526894 563056974 /nfs/dbraw/zinc/05/69/74/563056974.db2.gz ZQLPWMOMHXDEQE-UHFFFAOYSA-N 2 2 433.512 3.145 1 0 IGAFLP