smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)c1ccc([C@H](CNC(=O)C(=O)N[C@@H](C[NH3+])C2CC2)N(C)C)cc1 ZINC000911299280 1195930481 /nfs/dbraw/zinc/93/04/81/1195930481.db2.gz WHNMZULXDZLVRJ-IRXDYDNUSA-N 1 3 361.490 0.325 20 10 FCCDHO CN(C)c1ccc([C@H](CNC(=O)NCCN2CC[C@H](O)C2)[NH+](C)C)cc1 ZINC000899099355 1194111225 /nfs/dbraw/zinc/11/12/25/1194111225.db2.gz ZIZMKNLODZRVOH-ROUUACIJSA-N 1 3 363.506 0.721 20 10 FCCDHO CN(C)c1ccc([C@@H](CNC(=O)NCCN2CC[C@H](O)C2)[NH+](C)C)cc1 ZINC000899099356 1194111398 /nfs/dbraw/zinc/11/13/98/1194111398.db2.gz ZIZMKNLODZRVOH-ZWKOTPCHSA-N 1 3 363.506 0.721 20 10 FCCDHO CN(C)c1ccc([C@@H](CNC(=O)C(=O)NCC2=CC[NH2+]CC2)N(C)C)cc1 ZINC000911305071 1195931134 /nfs/dbraw/zinc/93/11/34/1195931134.db2.gz FMHLYOSBMCDXPU-GOSISDBHSA-N 1 3 373.501 0.507 20 10 FCCDHO CN(C)c1ccc([C@@H](CNC(=O)C(=O)NCC2([NH3+])CCC2)N(C)C)cc1 ZINC000911304402 1195931449 /nfs/dbraw/zinc/93/14/49/1195931449.db2.gz WOLVVFKVZKOSET-MRXNPFEDSA-N 1 3 361.490 0.469 20 10 FCCDHO CN(C)c1ccc([C@@H](CNC(=O)C(=O)N2C[C@H]3CC[C@@H](C2)[NH2+]3)N(C)C)cc1 ZINC000911580984 1196303281 /nfs/dbraw/zinc/30/32/81/1196303281.db2.gz XMDMTNHJKYQTNG-SOLBZPMBSA-N 1 3 373.501 0.434 20 10 FCCDHO C[NH+](C)CCN1C[C@]2(CC1=O)COCCN(Cc1cc(O)ccc1O)C2 ZINC001275035379 1211168772 /nfs/dbraw/zinc/16/87/72/1211168772.db2.gz SOBUQGRALZXMRC-LJQANCHMSA-N 1 3 363.458 0.710 20 10 FCCDHO COc1ccc(N2CCN(C[C@H](O)C[NH2+][C@@](C)(CN)C3CC3)CC2)cc1 ZINC000923297126 1245704891 /nfs/dbraw/zinc/70/48/91/1245704891.db2.gz YURBEDZLOQKJKC-QUCCMNQESA-N 1 3 362.518 0.895 20 10 FCCDHO CN(C)c1ccc([C@@H](CNC(=O)NCCN2CC[NH2+]CC2)N(C)C)cc1 ZINC001336240743 1260055121 /nfs/dbraw/zinc/05/51/21/1260055121.db2.gz OIEDPOYZCJYWNR-GOSISDBHSA-N 1 3 362.522 0.560 20 10 FCCDHO C[C@@H]1C[C@H]([NH3+])CN1C(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)N(C)C ZINC000911581017 1196303069 /nfs/dbraw/zinc/30/30/69/1196303069.db2.gz YIRZEYLEWPFBFI-KMFMINBZSA-N 1 3 361.490 0.420 20 10 FCCDHO Cn1cc(C[NH2+]Cc2ccc(N3CCN(C)CC3)cc2)c(=O)n(C)c1=O ZINC000883283738 1210660323 /nfs/dbraw/zinc/66/03/23/1210660323.db2.gz RFGQYTFWUDWOIE-UHFFFAOYSA-N 1 3 357.458 0.126 20 10 FCCDHO C[NH+](C)CCN1C[C@@]2(CC1=O)COCCN(Cc1cc(O)ccc1O)C2 ZINC001275035378 1211168509 /nfs/dbraw/zinc/16/85/09/1211168509.db2.gz SOBUQGRALZXMRC-IBGZPJMESA-N 1 3 363.458 0.710 20 10 FCCDHO [NH3+]CCNC(=O)[C@@H]1CCCN(Cc2ccc(N3CCOCC3)c(F)c2)C1 ZINC000843047897 1222857560 /nfs/dbraw/zinc/85/75/60/1222857560.db2.gz AODIBCCJCUJIHW-MRXNPFEDSA-N 1 3 364.465 0.949 20 10 FCCDHO CN1CCN(c2ccc(C[N@@H+]3CCC[C@@H](N4CCNCC4=O)C3)cc2)CC1 ZINC000843065352 1222858600 /nfs/dbraw/zinc/85/86/00/1222858600.db2.gz LBJFBEYIIVZAEA-HXUWFJFHSA-N 1 3 371.529 0.835 20 10 FCCDHO CN1CCN(c2ccc(C[N@H+]3CCC[C@@H](N4CCNCC4=O)C3)cc2)CC1 ZINC000843065352 1222858601 /nfs/dbraw/zinc/85/86/01/1222858601.db2.gz LBJFBEYIIVZAEA-HXUWFJFHSA-N 1 3 371.529 0.835 20 10 FCCDHO COc1ccc(N2CCN(C[C@H](O)CN3CCC[C@H](C[NH3+])C3)CC2)cc1 ZINC000923281254 1245705067 /nfs/dbraw/zinc/70/50/67/1245705067.db2.gz NKQFQSZTEGSZFO-MJGOQNOKSA-N 1 3 362.518 0.849 20 10 FCCDHO CCOC(=O)[C@H]1C[C@@H]2CN(Cc3ccc(N4CC[NH2+]CC4)cc3)C[C@@H]2N1 ZINC001235284041 1259569126 /nfs/dbraw/zinc/56/91/26/1259569126.db2.gz RZLIDJYMAALGMT-QRQLOZEOSA-N 1 3 358.486 0.822 20 10 FCCDHO [O-]c1cccc(Br)c1CN1CC[NH2+]CCNCC[NH2+]CC1 ZINC001235871229 857433616 /nfs/dbraw/zinc/43/36/16/857433616.db2.gz QYAWZYAWZQASRT-UHFFFAOYSA-N 1 3 357.296 0.739 20 10 FCCDHO CN(C)c1ccc([C@@H](CNC(=O)[C@@H]2C[N@@H+]3CCN2CCC3)N(C)C)cc1 ZINC000891246764 1169806751 /nfs/dbraw/zinc/80/67/51/1169806751.db2.gz DDVITUBDTXGSCJ-MOPGFXCFSA-N 1 3 359.518 0.861 20 10 FCCDHO CN(C)c1ccc([C@@H](CNC(=O)[C@@H]2C[N@H+]3CCN2CCC3)N(C)C)cc1 ZINC000891246764 1169806752 /nfs/dbraw/zinc/80/67/52/1169806752.db2.gz DDVITUBDTXGSCJ-MOPGFXCFSA-N 1 3 359.518 0.861 20 10 FCCDHO CN(C)c1ccc([C@H](CNC(=O)C(=O)NC[C@H]2CCC[NH2+]2)N(C)C)cc1 ZINC000911280918 1195926981 /nfs/dbraw/zinc/92/69/81/1195926981.db2.gz ARFFBGVOFIESLI-WBVHZDCISA-N 1 3 361.490 0.340 20 10 FCCDHO C[C@H]([NH3+])C[C@H](C)NC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)N(C)C ZINC000911315131 1195937385 /nfs/dbraw/zinc/93/73/85/1195937385.db2.gz MEGNMNBTFWHFAX-GRDNDAEWSA-N 1 3 363.506 0.714 20 10 FCCDHO CN(C)c1ccc([C@@H](CNC(=O)C(=O)N2CCC[C@H]([NH3+])C2)N(C)C)cc1 ZINC000911581059 1196302800 /nfs/dbraw/zinc/30/28/00/1196302800.db2.gz ZKTXXQUANCDKNW-DOTOQJQBSA-N 1 3 361.490 0.421 20 10 FCCDHO COc1ccc(N2CCN(CC[NH2+]C[C@@H](O)CN3CCCC3)CC2)cc1 ZINC000863552219 1209945265 /nfs/dbraw/zinc/94/52/65/1209945265.db2.gz WLNODIAROBNTCF-LJQANCHMSA-N 1 3 362.518 0.864 20 10 FCCDHO N[C@@H](CCCC[NH3+])C(=O)N1CCC[C@H]1C(=O)N1CCc2cccc(O)c2C1 ZINC001160872966 1223178799 /nfs/dbraw/zinc/17/87/99/1223178799.db2.gz SGMKVCYTCCRYCH-IRXDYDNUSA-N 1 3 374.485 0.724 20 10 FCCDHO COc1ccc(N2CCN(C[C@@H](O)C[NH2+][C@](C)(CN)C3CC3)CC2)cc1 ZINC000923297123 1245704636 /nfs/dbraw/zinc/70/46/36/1245704636.db2.gz YURBEDZLOQKJKC-AZUAARDMSA-N 1 3 362.518 0.895 20 10 FCCDHO COc1ccc(N2CCN(C[C@@H](O)CN3C[C@@H]4CC[NH2+]C[C@@H]4C3)CC2)cc1 ZINC000923516197 1245724553 /nfs/dbraw/zinc/72/45/53/1245724553.db2.gz UVAHQUHDZUXNIV-NLWGTHIKSA-N 1 3 374.529 0.719 20 10 FCCDHO CN(C)c1ccc([C@H](CNC(=O)CNC(=O)[C@H]2CCC[NH2+]2)N(C)C)cc1 ZINC001343046471 1269745471 /nfs/dbraw/zinc/74/54/71/1269745471.db2.gz BLRLWQSYIMXYRX-SJORKVTESA-N 1 3 361.490 0.340 20 10 FCCDHO C[C@H]([NH3+])[C@H]1COCC[C@H]1NCc1ccc(N2CCS(=O)(=O)CC2)cc1 ZINC000854220862 671569945 /nfs/dbraw/zinc/56/99/45/671569945.db2.gz BFLVWGLMSKFFNZ-BMGDILEWSA-N 1 3 367.515 0.763 20 10 FCCDHO C[C@H]([NH3+])[C@@H]1COCC[C@H]1NCc1ccc(N2CCS(=O)(=O)CC2)cc1 ZINC000854220863 671570007 /nfs/dbraw/zinc/57/00/07/671570007.db2.gz BFLVWGLMSKFFNZ-JCGIZDLHSA-N 1 3 367.515 0.763 20 10 FCCDHO CN(C)c1ccc([C@H](CNC(=O)[C@@H]2C[N@@H+]3CCN2CCC3)N(C)C)cc1 ZINC000891246765 1169806614 /nfs/dbraw/zinc/80/66/14/1169806614.db2.gz DDVITUBDTXGSCJ-OALUTQOASA-N 1 3 359.518 0.861 20 10 FCCDHO CN(C)c1ccc([C@H](CNC(=O)[C@@H]2C[N@H+]3CCN2CCC3)N(C)C)cc1 ZINC000891246765 1169806620 /nfs/dbraw/zinc/80/66/20/1169806620.db2.gz DDVITUBDTXGSCJ-OALUTQOASA-N 1 3 359.518 0.861 20 10 FCCDHO CN(C)c1ccc([C@@H](CNC(=O)[C@H]2C[N@@H+]3CCN2CCC3)N(C)C)cc1 ZINC000891246767 1169806806 /nfs/dbraw/zinc/80/68/06/1169806806.db2.gz DDVITUBDTXGSCJ-RTBURBONSA-N 1 3 359.518 0.861 20 10 FCCDHO CN(C)c1ccc([C@@H](CNC(=O)[C@H]2C[N@H+]3CCN2CCC3)N(C)C)cc1 ZINC000891246767 1169806807 /nfs/dbraw/zinc/80/68/07/1169806807.db2.gz DDVITUBDTXGSCJ-RTBURBONSA-N 1 3 359.518 0.861 20 10 FCCDHO C[C@@H]1C[C@@H]([NH3+])CN1C(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)N(C)C ZINC000911581016 1196302764 /nfs/dbraw/zinc/30/27/64/1196302764.db2.gz YIRZEYLEWPFBFI-FRFSOERESA-N 1 3 361.490 0.420 20 10 FCCDHO C[NH2+][C@@H]1CCN(C(=O)C(=O)NC[C@@H](c2ccc(N(C)C)cc2)N(C)C)C1 ZINC000911579601 1196303018 /nfs/dbraw/zinc/30/30/18/1196303018.db2.gz QGBMVHAKVSIVHB-WBVHZDCISA-N 1 3 361.490 0.292 20 10 FCCDHO CN(C)c1ccc([C@H](CNC(=O)C(=O)N2CC[C@@H](C[NH3+])C2)N(C)C)cc1 ZINC000911581049 1196303032 /nfs/dbraw/zinc/30/30/32/1196303032.db2.gz ZDUZBWMFOBBPAE-YOEHRIQHSA-N 1 3 361.490 0.279 20 10 FCCDHO C[NH2+]CCCN(C)C(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)N(C)C ZINC001120453925 1222088563 /nfs/dbraw/zinc/08/85/63/1222088563.db2.gz SFCIILLLXAMHBJ-KRWDZBQOSA-N 1 3 363.506 0.539 20 10 FCCDHO COc1ccc(N2CCN(C[C@H](O)CN3CC[C@@H]([NH3+])[C@@H](C)C3)CC2)cc1 ZINC000923290544 1245704755 /nfs/dbraw/zinc/70/47/55/1245704755.db2.gz YQOXBOASIQVZAE-XKGZKEIXSA-N 1 3 362.518 0.847 20 10 FCCDHO COc1ccc(N2CCN(C[C@H](O)CN3CC[C@H]([C@@H](C)[NH3+])C3)CC2)cc1 ZINC000923333133 1245711109 /nfs/dbraw/zinc/71/11/09/1245711109.db2.gz URKKPUOHRQAHCE-AOIWGVFYSA-N 1 3 362.518 0.847 20 10 FCCDHO COc1ccc(N2CCN(C[C@H](O)CN3CC[C@@](C)(C[NH3+])C3)CC2)cc1 ZINC000923355771 1245712596 /nfs/dbraw/zinc/71/25/96/1245712596.db2.gz NYPVGGPSBSVKLQ-ICSRJNTNSA-N 1 3 362.518 0.849 20 10 FCCDHO COc1ccc(N2CCN(C[C@@H](O)CN3CC[C@](C)(C[NH3+])C3)CC2)cc1 ZINC000923355773 1245713019 /nfs/dbraw/zinc/71/30/19/1245713019.db2.gz NYPVGGPSBSVKLQ-UYAOXDASSA-N 1 3 362.518 0.849 20 10 FCCDHO [O-]c1ccc(Br)cc1CN1CC[NH2+]CCNCC[NH2+]CC1 ZINC001235870943 857433733 /nfs/dbraw/zinc/43/37/33/857433733.db2.gz QHBYNMCSKKBMPI-UHFFFAOYSA-N 1 3 357.296 0.739 20 10 FCCDHO CN(C)c1ccc([C@H](CNC(=O)C(=O)NC2CC[NH2+]CC2)N(C)C)cc1 ZINC000911270171 1195924930 /nfs/dbraw/zinc/92/49/30/1195924930.db2.gz IBPOOSBGPZBCKI-KRWDZBQOSA-N 1 3 361.490 0.340 20 10 FCCDHO CN(C)c1ccc([C@@H](CNC(=O)C(=O)N[C@@H](C[NH3+])C2CC2)N(C)C)cc1 ZINC000911299278 1195930722 /nfs/dbraw/zinc/93/07/22/1195930722.db2.gz WHNMZULXDZLVRJ-DLBZAZTESA-N 1 3 361.490 0.325 20 10 FCCDHO CN(C)c1ccc([C@@H](CNC(=O)C(=O)N2CCC([NH3+])CC2)N(C)C)cc1 ZINC000911578126 1196302570 /nfs/dbraw/zinc/30/25/70/1196302570.db2.gz ILNABZXTEOXKCJ-QGZVFWFLSA-N 1 3 361.490 0.421 20 10 FCCDHO CN(C)c1ccc([C@@H](CNC(=O)C(=O)N2CC[C@H](C[NH3+])C2)N(C)C)cc1 ZINC000911581047 1196302668 /nfs/dbraw/zinc/30/26/68/1196302668.db2.gz ZDUZBWMFOBBPAE-RHSMWYFYSA-N 1 3 361.490 0.279 20 10 FCCDHO CN1CCN(c2ccc(C[NH2+]CCCN3CCC[C@H]3C(N)=O)cc2)CC1 ZINC000858224729 1209781726 /nfs/dbraw/zinc/78/17/26/1209781726.db2.gz PYBVILWXUMUMST-IBGZPJMESA-N 1 3 359.518 0.868 20 10 FCCDHO COc1ccc(N2CCN(C[C@@H](O)CN(C)C3CC[NH2+]CC3)CC2)cc1 ZINC000923280649 1245703562 /nfs/dbraw/zinc/70/35/62/1245703562.db2.gz ZFJMWVYXISWKGS-IBGZPJMESA-N 1 3 362.518 0.862 20 10 FCCDHO C[NH2+]C[C@H]1CCN(C[C@@H](O)CN2CCN(c3ccc(OC)cc3)CC2)C1 ZINC000923285092 1245705420 /nfs/dbraw/zinc/70/54/20/1245705420.db2.gz AADGCSBEFXPURH-MJGOQNOKSA-N 1 3 362.518 0.719 20 10 FCCDHO COc1ccc(N2CCN(C[C@H](O)C[NH2+]C[C@H]3CCN(C)C3)CC2)cc1 ZINC001335395134 1259643246 /nfs/dbraw/zinc/64/32/46/1259643246.db2.gz QBEJPHHNALXHAV-IEBWSBKVSA-N 1 3 362.518 0.719 20 10 FCCDHO COc1cc([O-])c(CN(CCC[NH3+])CC(=O)NCCC[NH3+])cc1Cl ZINC001236310845 857439044 /nfs/dbraw/zinc/43/90/44/857439044.db2.gz AKGKWTSDOGULBP-UHFFFAOYSA-N 1 3 358.870 0.670 20 10 FCCDHO CC(C)[C@@H]([NH3+])CNC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)N(C)C ZINC000911298427 1195930080 /nfs/dbraw/zinc/93/00/80/1195930080.db2.gz TYDCNJBARSDPAY-DLBZAZTESA-N 1 3 363.506 0.571 20 10 FCCDHO CC[NH2+][C@H](C)CNC(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)N(C)C ZINC000911307022 1195931866 /nfs/dbraw/zinc/93/18/66/1195931866.db2.gz RRDFFBJDVZLSKX-PBHICJAKSA-N 1 3 363.506 0.586 20 10 FCCDHO CC[NH2+][C@H](C)CNC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)N(C)C ZINC000911307024 1195932130 /nfs/dbraw/zinc/93/21/30/1195932130.db2.gz RRDFFBJDVZLSKX-RHSMWYFYSA-N 1 3 363.506 0.586 20 10 FCCDHO C[C@H](C[C@H](C)[NH3+])NC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)N(C)C ZINC000911315132 1195937337 /nfs/dbraw/zinc/93/73/37/1195937337.db2.gz MEGNMNBTFWHFAX-JJRVBVJISA-N 1 3 363.506 0.714 20 10 FCCDHO CN(C)c1ccc([C@@H](CNC(=O)C(=O)N2C[C@H]3C[NH2+]C[C@H]3C2)N(C)C)cc1 ZINC000911580401 1196303162 /nfs/dbraw/zinc/30/31/62/1196303162.db2.gz UULZOSOEDPXURG-SOLBZPMBSA-N 1 3 373.501 0.149 20 10 FCCDHO COc1ccc(N2CCN(C[C@@H](O)C[NH2+][C@@](C)(CN)C3CC3)CC2)cc1 ZINC000923297124 1245705104 /nfs/dbraw/zinc/70/51/04/1245705104.db2.gz YURBEDZLOQKJKC-ICSRJNTNSA-N 1 3 362.518 0.895 20 10 FCCDHO COc1ccc(N2CCN(C[C@H](O)C[NH2+]C[C@@H]3CCN(C)C3)CC2)cc1 ZINC001335395138 1259643026 /nfs/dbraw/zinc/64/30/26/1259643026.db2.gz QBEJPHHNALXHAV-PKOBYXMFSA-N 1 3 362.518 0.719 20 10 FCCDHO CN(C)c1ccc([C@@H](CNC(=O)N(C)CCOCC[NH3+])N(C)C)cc1 ZINC001336273026 1260063511 /nfs/dbraw/zinc/06/35/11/1260063511.db2.gz LSTXSMBEOQPVCR-QGZVFWFLSA-N 1 3 351.495 0.972 20 10 FCCDHO CN(C)c1ccc([C@@H](CNC(=O)c2cn(CCC[NH3+])nn2)N(C)C)cc1 ZINC001343046788 1269746122 /nfs/dbraw/zinc/74/61/22/1269746122.db2.gz GNDKJYGSQXYIMG-QGZVFWFLSA-N 1 3 359.478 0.726 20 10 FCCDHO CN(C)c1ccc([C@H](CNC(=O)c2cn(C3C[NH2+]C3)nn2)N(C)C)cc1 ZINC001578424604 1275792893 /nfs/dbraw/zinc/79/28/93/1275792893.db2.gz OPKOCLMLXCNDAU-KRWDZBQOSA-N 1 3 357.462 0.521 20 10 FCCDHO C[C@H]([NH3+])[C@@H]1COCC[C@@H]1NCc1ccc(N2CCS(=O)(=O)CC2)cc1 ZINC000854220865 671569960 /nfs/dbraw/zinc/56/99/60/671569960.db2.gz BFLVWGLMSKFFNZ-WBAXXEDZSA-N 1 3 367.515 0.763 20 10 FCCDHO CN(C)c1ccc([C@H](CNC(=O)NC[C@@](C)(O)C[NH+](C)C)N(C)C)cc1 ZINC000899105294 1194110068 /nfs/dbraw/zinc/11/00/68/1194110068.db2.gz WEOMSJSWUGMBNZ-PKOBYXMFSA-N 1 3 365.522 0.967 20 10 FCCDHO C[C@H]([NH3+])C[C@H](C)NC(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)N(C)C ZINC000911315134 1195937462 /nfs/dbraw/zinc/93/74/62/1195937462.db2.gz MEGNMNBTFWHFAX-ZQIUZPCESA-N 1 3 363.506 0.714 20 10 FCCDHO C[C@@H]1CN(C(=O)C(=O)NC[C@@H](c2ccc(N(C)C)cc2)N(C)C)C[C@H]1[NH3+] ZINC000911577402 1196302167 /nfs/dbraw/zinc/30/21/67/1196302167.db2.gz DJMGVSROVNFBNC-XYPHTWIQSA-N 1 3 361.490 0.277 20 10 FCCDHO CN(C)c1ccc([C@H](CNC(=O)C(=O)N2CC[C@@H]3C[NH2+]C[C@@H]32)N(C)C)cc1 ZINC000911578544 1196302333 /nfs/dbraw/zinc/30/23/33/1196302333.db2.gz LMBLNSKVGXQRDN-NJAFHUGGSA-N 1 3 373.501 0.292 20 10 FCCDHO CN1CCN(c2ccc(C[N@@H+]3CCC[C@H](N4CCNCC4=O)C3)cc2)CC1 ZINC000843065351 1222858677 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C[NH2+][C@H]1CCN(C(=O)C(=O)NC[C@H](c2ccc(N(C)C)cc2)N(C)C)C1 ZINC000911579591 1196303008 /nfs/dbraw/zinc/30/30/08/1196303008.db2.gz QGBMVHAKVSIVHB-DOTOQJQBSA-N 1 3 361.490 0.292 20 10 FCCDHO [NH3+]CCNC(=O)[C@H]1CCCN(Cc2ccc(N3CCOCC3)c(F)c2)C1 ZINC000843047896 1222857376 /nfs/dbraw/zinc/85/73/76/1222857376.db2.gz AODIBCCJCUJIHW-INIZCTEOSA-N 1 3 364.465 0.949 20 10 FCCDHO CN(C)c1ccc([C@@H](CNC(=O)CNC(=O)[C@@H]2CCC[NH2+]2)N(C)C)cc1 ZINC001343046464 1269746020 /nfs/dbraw/zinc/74/60/20/1269746020.db2.gz BLRLWQSYIMXYRX-DLBZAZTESA-N 1 3 361.490 0.340 20 10 FCCDHO COc1cc([O-])c(CN(CC[NH3+])CC[NH3+])cc1I ZINC001235879574 857434464 /nfs/dbraw/zinc/43/44/64/857434464.db2.gz DDEMNPVKYOIJSP-UHFFFAOYSA-N 1 3 365.215 0.725 20 10 FCCDHO COc1ccc(N2CCN(C[C@@H](O)CN[C@@H](C)C[NH+](C)C)CC2)cc1 ZINC000819308942 668996079 /nfs/dbraw/zinc/99/60/79/668996079.db2.gz GYTGHQYEKJBPLH-WMZOPIPTSA-N 1 3 350.507 0.718 20 10 FCCDHO CN(CC[NH+](C)C)C(=O)C(=O)NCc1ccc(N2CCN(C)CC2)cc1 ZINC000898324401 1192866415 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OENJPEGUDMXGRD-RDJZCZTQSA-N 1 3 361.490 0.340 20 10 FCCDHO COc1ccc(N2CCN(C[C@H](O)CN[C@@H]3C[C@H]([NH3+])C3(C)C)CC2)cc1 ZINC000923420921 1245718816 /nfs/dbraw/zinc/71/88/16/1245718816.db2.gz LKGYDVQDRZYFDA-NZSAHSFTSA-N 1 3 362.518 0.894 20 10 FCCDHO COc1ccc(N2CCN(C[C@H](O)CN[C@@H](C)C[NH+](C)C)CC2)cc1 ZINC000819308941 668996124 /nfs/dbraw/zinc/99/61/24/668996124.db2.gz GYTGHQYEKJBPLH-FUHWJXTLSA-N 1 3 350.507 0.718 20 10 FCCDHO CN(C)c1ccc([C@H](CNC(=O)[C@H]2C[N@@H+]3CCN2CCC3)N(C)C)cc1 ZINC000891246766 1169806707 /nfs/dbraw/zinc/80/67/07/1169806707.db2.gz DDVITUBDTXGSCJ-RBUKOAKNSA-N 1 3 359.518 0.861 20 10 FCCDHO CN(C)c1ccc([C@H](CNC(=O)[C@H]2C[N@H+]3CCN2CCC3)N(C)C)cc1 ZINC000891246766 1169806708 /nfs/dbraw/zinc/80/67/08/1169806708.db2.gz DDVITUBDTXGSCJ-RBUKOAKNSA-N 1 3 359.518 0.861 20 10 FCCDHO CN(C)c1ccc([C@H](CNC(=O)C(=O)NC[C@H]([NH3+])C2CC2)N(C)C)cc1 ZINC000911275829 1195926542 /nfs/dbraw/zinc/92/65/42/1195926542.db2.gz ZFQOYUBEYJJFTL-IRXDYDNUSA-N 1 3 361.490 0.325 20 10 FCCDHO CN(C)c1ccc([C@@H](CNC(=O)C(=O)NC[C@H]2CCC[NH2+]2)N(C)C)cc1 ZINC000911280915 1195926936 /nfs/dbraw/zinc/92/69/36/1195926936.db2.gz ARFFBGVOFIESLI-NVXWUHKLSA-N 1 3 361.490 0.340 20 10 FCCDHO C[C@@H]1C[C@H]([NH3+])CN1C(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)N(C)C ZINC000911581018 1196302972 /nfs/dbraw/zinc/30/29/72/1196302972.db2.gz YIRZEYLEWPFBFI-UKPHBRMFSA-N 1 3 361.490 0.420 20 10 FCCDHO COc1ccc(N2CCN(C[C@H](O)CN3CC[C@@H]([NH3+])C[C@@H]3C)CC2)cc1 ZINC000923393565 1245714955 /nfs/dbraw/zinc/71/49/55/1245714955.db2.gz STZYFSYAPQBBMF-SCTDSRPQSA-N 1 3 362.518 0.990 20 10 FCCDHO CC(C)[C@@H]([NH3+])CNC(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)N(C)C ZINC000911298429 1195930147 /nfs/dbraw/zinc/93/01/47/1195930147.db2.gz TYDCNJBARSDPAY-IRXDYDNUSA-N 1 3 363.506 0.571 20 10 FCCDHO CN(C)c1ccc([C@H](CNC(=O)C(=O)N2C[C@H]3CC[C@@H](C2)[NH2+]3)N(C)C)cc1 ZINC000911580981 1196302694 /nfs/dbraw/zinc/30/26/94/1196302694.db2.gz XMDMTNHJKYQTNG-JZXOWHBKSA-N 1 3 373.501 0.434 20 10 FCCDHO COc1ccc(N2CCN(C[C@H](O)CN3CCC[C@@H](C[NH3+])C3)CC2)cc1 ZINC000923281021 1245705263 /nfs/dbraw/zinc/70/52/63/1245705263.db2.gz NKQFQSZTEGSZFO-HKUYNNGSSA-N 1 3 362.518 0.849 20 10 FCCDHO COc1ccc(N2CCN(C[C@@H](O)CN3CCC[C@@H](C[NH3+])C3)CC2)cc1 ZINC000923281255 1245705756 /nfs/dbraw/zinc/70/57/56/1245705756.db2.gz NKQFQSZTEGSZFO-PKOBYXMFSA-N 1 3 362.518 0.849 20 10 FCCDHO COc1ccc(N2CCN(C[C@H](O)CN3CC[C@@H]([NH3+])[C@H](C)C3)CC2)cc1 ZINC000923290541 1245705795 /nfs/dbraw/zinc/70/57/95/1245705795.db2.gz YQOXBOASIQVZAE-IMFGXOCKSA-N 1 3 362.518 0.847 20 10 FCCDHO COc1ccc(N2CCN(C[C@H](O)CN3CC[C@H]([C@H](C)[NH3+])C3)CC2)cc1 ZINC000923333137 1245710767 /nfs/dbraw/zinc/71/07/67/1245710767.db2.gz URKKPUOHRQAHCE-LNLFQRSKSA-N 1 3 362.518 0.847 20 10 FCCDHO COc1ccc(N2CCN(C[C@H](O)CN[C@@H]3C[C@@H]([NH3+])C3(C)C)CC2)cc1 ZINC000923420916 1245719090 /nfs/dbraw/zinc/71/90/90/1245719090.db2.gz LKGYDVQDRZYFDA-BHIYHBOVSA-N 1 3 362.518 0.894 20 10 FCCDHO COC(=O)Cc1ccc(C[N@H+]2CCC(=O)N(CC[NH+](C)C)CC2)c([O-])c1 ZINC001249207285 1259720061 /nfs/dbraw/zinc/72/00/61/1259720061.db2.gz AHBHLUITMUFHOK-UHFFFAOYSA-N 1 3 363.458 0.704 20 10 FCCDHO COC(=O)Cc1ccc(C[N@@H+]2CCC(=O)N(CC[NH+](C)C)CC2)c([O-])c1 ZINC001249207285 1259720067 /nfs/dbraw/zinc/72/00/67/1259720067.db2.gz AHBHLUITMUFHOK-UHFFFAOYSA-N 1 3 363.458 0.704 20 10 FCCDHO CN(C)c1ccc([C@H](CNC(=O)N2CCN(C)C[C@@H]2C[NH3+])N(C)C)cc1 ZINC001335725120 1259807651 /nfs/dbraw/zinc/80/76/51/1259807651.db2.gz VMWOIRKKIVXPAF-ROUUACIJSA-N 1 3 362.522 0.640 20 10 FCCDHO CN(C)c1ccc([C@@H](N)CNC(=O)C2(S(C)(=O)=O)CC[NH2+]CC2)cc1 ZINC001327072872 870652030 /nfs/dbraw/zinc/65/20/30/870652030.db2.gz KKDPTBPVFCQFKE-HNNXBMFYSA-N 1 3 368.503 0.035 20 10 FCCDHO CN(C)c1ccc([C@H](CNC(=O)C(=O)NCC[NH2+]C2CC2)N(C)C)cc1 ZINC000911285076 1195932639 /nfs/dbraw/zinc/93/26/39/1195932639.db2.gz VEVHXPWNGGWVRX-KRWDZBQOSA-N 1 3 361.490 0.340 20 10 FCCDHO CN(C)c1ccc([C@H](CNC(=O)C(=O)NCCC(C)(C)[NH3+])N(C)C)cc1 ZINC000911364508 1195942730 /nfs/dbraw/zinc/94/27/30/1195942730.db2.gz HLHPPWOIHWCKMJ-INIZCTEOSA-N 1 3 363.506 0.715 20 10 FCCDHO C[C@@H]1CN(C(=O)C(=O)NC[C@H](c2ccc(N(C)C)cc2)N(C)C)C[C@H]1[NH3+] ZINC000911577400 1196302381 /nfs/dbraw/zinc/30/23/81/1196302381.db2.gz DJMGVSROVNFBNC-KBRIMQKVSA-N 1 3 361.490 0.277 20 10 FCCDHO CN(C)c1ccc([C@@H](CNC(=O)C(=O)N2CC[C@@H](C[NH3+])C2)N(C)C)cc1 ZINC000911581048 1196303232 /nfs/dbraw/zinc/30/32/32/1196303232.db2.gz ZDUZBWMFOBBPAE-WMLDXEAASA-N 1 3 361.490 0.279 20 10 FCCDHO CN(C)c1ccc([C@H](CNC(=O)C(=O)NC[C@@H]2CCC[NH2+]2)N(C)C)cc1 ZINC000911280916 1195926999 /nfs/dbraw/zinc/92/69/99/1195926999.db2.gz ARFFBGVOFIESLI-RDJZCZTQSA-N 1 3 361.490 0.340 20 10 FCCDHO CN(C)c1ccc([C@@H](CNC(=O)C(=O)N[C@H]2CCC[NH2+]C2)N(C)C)cc1 ZINC000911267307 1195929334 /nfs/dbraw/zinc/92/93/34/1195929334.db2.gz OENJPEGUDMXGRD-DOTOQJQBSA-N 1 3 361.490 0.340 20 10 FCCDHO CN(C)CCN(CC[NH+](C)C)C(=O)C(=O)NCc1ccc(N(C)C)cc1 ZINC000785424527 1245310460 /nfs/dbraw/zinc/31/04/60/1245310460.db2.gz JMNIACKPDDWZNY-UHFFFAOYSA-N 1 3 363.506 0.321 20 10 FCCDHO C[NH2+]C[C@@H]1CCN(C[C@@H](O)CN2CCN(c3ccc(OC)cc3)CC2)C1 ZINC000923285085 1245705399 /nfs/dbraw/zinc/70/53/99/1245705399.db2.gz AADGCSBEFXPURH-HKUYNNGSSA-N 1 3 362.518 0.719 20 10 FCCDHO COc1ccc(N2CCN(C[C@H](O)CN3CC[C@](C)(C[NH3+])C3)CC2)cc1 ZINC000923355770 1245712276 /nfs/dbraw/zinc/71/22/76/1245712276.db2.gz NYPVGGPSBSVKLQ-AZUAARDMSA-N 1 3 362.518 0.849 20 10 FCCDHO COc1ccc(N2CCN(C[C@H](O)CN3C[C@@H]4CC[NH2+]C[C@@H]4C3)CC2)cc1 ZINC000923516198 1245724468 /nfs/dbraw/zinc/72/44/68/1245724468.db2.gz UVAHQUHDZUXNIV-NSHGMRRFSA-N 1 3 374.529 0.719 20 10 FCCDHO CC(C)[C@H](N)C(=O)NCC(=O)NC[C@H](c1ccc(N(C)C)cc1)[NH+](C)C ZINC001514582835 1265360315 /nfs/dbraw/zinc/36/03/15/1265360315.db2.gz WIFVYDRIQHIPHL-AEFFLSMTSA-N 1 3 363.506 0.571 20 10 FCCDHO CN(C)c1ccc([C@H](CNC(=O)NC[C@](C)(O)C[NH+](C)C)N(C)C)cc1 ZINC000899105285 1194109691 /nfs/dbraw/zinc/10/96/91/1194109691.db2.gz WEOMSJSWUGMBNZ-HKUYNNGSSA-N 1 3 365.522 0.967 20 10 FCCDHO CN(C)c1ccc([C@@H](CNC(=O)C(=O)NCCC(C)(C)[NH3+])N(C)C)cc1 ZINC000911364511 1195942764 /nfs/dbraw/zinc/94/27/64/1195942764.db2.gz HLHPPWOIHWCKMJ-MRXNPFEDSA-N 1 3 363.506 0.715 20 10 FCCDHO C[NH2+][C@@H]1CCN(C(=O)C(=O)NC[C@H](c2ccc(N(C)C)cc2)N(C)C)C1 ZINC000911579595 1196302680 /nfs/dbraw/zinc/30/26/80/1196302680.db2.gz QGBMVHAKVSIVHB-NVXWUHKLSA-N 1 3 361.490 0.292 20 10 FCCDHO C[NH2+][C@H]1CCN(C(=O)C(=O)NC[C@@H](c2ccc(N(C)C)cc2)N(C)C)C1 ZINC000911579598 1196302837 /nfs/dbraw/zinc/30/28/37/1196302837.db2.gz QGBMVHAKVSIVHB-RDJZCZTQSA-N 1 3 361.490 0.292 20 10 FCCDHO CN(C)c1ccc([C@H](CNC(=O)C(=O)N2CCC[C@@H]2C[NH3+])N(C)C)cc1 ZINC000911579613 1196303255 /nfs/dbraw/zinc/30/32/55/1196303255.db2.gz QHCKSGRXZDSWBK-SJORKVTESA-N 1 3 361.490 0.421 20 10 FCCDHO COc1ccc(N2CCN(CCCNC(=O)CNCCC[NH3+])CC2)cc1 ZINC001219962662 1224703575 /nfs/dbraw/zinc/70/35/75/1224703575.db2.gz DRXWNINDZFTZOZ-UHFFFAOYSA-N 1 3 363.506 0.262 20 10 FCCDHO CN(C)c1ccc([C@@H](CNC(=O)C(=O)N(C)CC[NH+](C)C)N(C)C)cc1 ZINC000934318703 1211861320 /nfs/dbraw/zinc/86/13/20/1211861320.db2.gz YICUJCSZFRMPQZ-QGZVFWFLSA-N 1 3 363.506 0.492 20 10 FCCDHO C[NH2+]CCCN(C)C(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)N(C)C ZINC001120453926 1222088660 /nfs/dbraw/zinc/08/86/60/1222088660.db2.gz SFCIILLLXAMHBJ-QGZVFWFLSA-N 1 3 363.506 0.539 20 10 FCCDHO C[NH2+]C[C@@H](C)CNC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)N(C)C ZINC001120527278 1222100145 /nfs/dbraw/zinc/10/01/45/1222100145.db2.gz AQPDBRAXQWLNTQ-RHSMWYFYSA-N 1 3 363.506 0.443 20 10 FCCDHO COc1ccc(N2CCN(C[C@H](O)CN(C)C3CC[NH2+]CC3)CC2)cc1 ZINC000923280652 1245703664 /nfs/dbraw/zinc/70/36/64/1245703664.db2.gz ZFJMWVYXISWKGS-LJQANCHMSA-N 1 3 362.518 0.862 20 10 FCCDHO CN(C)c1ccc([C@H](CNC(=O)N2CCN(C)C[C@H]2C[NH3+])N(C)C)cc1 ZINC001335725117 1259807476 /nfs/dbraw/zinc/80/74/76/1259807476.db2.gz VMWOIRKKIVXPAF-MSOLQXFVSA-N 1 3 362.522 0.640 20 10 FCCDHO CN(C)c1ccc([C@H](CNC(=O)C(=O)NCC2([NH3+])CCC2)N(C)C)cc1 ZINC000911304401 1195931483 /nfs/dbraw/zinc/93/14/83/1195931483.db2.gz WOLVVFKVZKOSET-INIZCTEOSA-N 1 3 361.490 0.469 20 10 FCCDHO CN(C)c1ccc([C@H](CNC(=O)C(=O)N2CCC[C@H]([NH3+])C2)N(C)C)cc1 ZINC000911581061 1196302755 /nfs/dbraw/zinc/30/27/55/1196302755.db2.gz ZKTXXQUANCDKNW-RDJZCZTQSA-N 1 3 361.490 0.421 20 10 FCCDHO C[C@@H]1C[C@@H]([NH3+])CN1C(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)N(C)C ZINC000911581019 1196303344 /nfs/dbraw/zinc/30/33/44/1196303344.db2.gz YIRZEYLEWPFBFI-UNEWFSDZSA-N 1 3 361.490 0.420 20 10 FCCDHO COc1ccc(N2CCN(C[C@H](O)CN3CC[C@@H]([C@H](C)[NH3+])C3)CC2)cc1 ZINC000923333140 1245711252 /nfs/dbraw/zinc/71/12/52/1245711252.db2.gz URKKPUOHRQAHCE-SCTDSRPQSA-N 1 3 362.518 0.847 20 10 FCCDHO COc1ccc(N2CCN(C[C@@H](O)CN3CCC(C)([NH3+])CC3)CC2)cc1 ZINC000923345682 1245711485 /nfs/dbraw/zinc/71/14/85/1245711485.db2.gz LSGZEYBUNZTZSO-SFHVURJKSA-N 1 3 362.518 0.991 20 10 FCCDHO COc1ccc(N2CCN(C[C@H](O)CN[C@H]3C[C@H]([NH3+])C3(C)C)CC2)cc1 ZINC000923420919 1245718676 /nfs/dbraw/zinc/71/86/76/1245718676.db2.gz LKGYDVQDRZYFDA-NEWSRXKRSA-N 1 3 362.518 0.894 20 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ZINC000923420923 1245719128 /nfs/dbraw/zinc/71/91/28/1245719128.db2.gz LKGYDVQDRZYFDA-QRQLOZEOSA-N 1 3 362.518 0.894 20 10 FCCDHO COc1ccc(N2CCN(C[C@@H](O)C[NH2+]C[C@@H]3CCN(C)C3)CC2)cc1 ZINC001335395132 1259642651 /nfs/dbraw/zinc/64/26/51/1259642651.db2.gz QBEJPHHNALXHAV-HKUYNNGSSA-N 1 3 362.518 0.719 20 10 FCCDHO CN(C)c1ccc([C@@H](CNC(=O)NC[C@@](C)(O)C[NH+](C)C)N(C)C)cc1 ZINC000899105288 1194109708 /nfs/dbraw/zinc/10/97/08/1194109708.db2.gz WEOMSJSWUGMBNZ-IEBWSBKVSA-N 1 3 365.522 0.967 20 10 FCCDHO CN(C)c1ccc([C@@H](CNC(=O)NC[C@@]2(O)CC[N@H+](C)C2)N(C)C)cc1 ZINC000899104654 1194109845 /nfs/dbraw/zinc/10/98/45/1194109845.db2.gz RVPKPRXZNLOHFC-MJGOQNOKSA-N 1 3 363.506 0.721 20 10 FCCDHO CN(C)c1ccc([C@@H](CNC(=O)NC[C@@]2(O)CC[N@@H+](C)C2)N(C)C)cc1 ZINC000899104654 1194109854 /nfs/dbraw/zinc/10/98/54/1194109854.db2.gz RVPKPRXZNLOHFC-MJGOQNOKSA-N 1 3 363.506 0.721 20 10 FCCDHO CN(C)c1ccc([C@@H](CNC(=O)C(=O)NC[C@@H]2CCC[NH2+]2)N(C)C)cc1 ZINC000911280914 1195927132 /nfs/dbraw/zinc/92/71/32/1195927132.db2.gz ARFFBGVOFIESLI-DOTOQJQBSA-N 1 3 361.490 0.340 20 10 FCCDHO CN(C)c1ccc([C@@H](CNC(=O)C(=O)N2CCC[NH2+]CC2)N(C)C)cc1 ZINC000911577719 1196302550 /nfs/dbraw/zinc/30/25/50/1196302550.db2.gz DXNQKGVEBHNVGL-QGZVFWFLSA-N 1 3 361.490 0.293 20 10 FCCDHO COc1ccc(N2CCN(C[C@@H](O)C[NH2+]C[C@H]3CCN(C)C3)CC2)cc1 ZINC001335395136 1259642196 /nfs/dbraw/zinc/64/21/96/1259642196.db2.gz QBEJPHHNALXHAV-MJGOQNOKSA-N 1 3 362.518 0.719 20 10 FCCDHO CC(C)[C@H](N)C(=O)NCC(=O)NC[C@@H](c1ccc(N(C)C)cc1)[NH+](C)C ZINC001514582867 1265361137 /nfs/dbraw/zinc/36/11/37/1265361137.db2.gz WIFVYDRIQHIPHL-WMZOPIPTSA-N 1 3 363.506 0.571 20 10 FCCDHO CC(C)[C@H]([NH3+])CNC(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)N(C)C ZINC000911298430 1195930169 /nfs/dbraw/zinc/93/01/69/1195930169.db2.gz TYDCNJBARSDPAY-SJORKVTESA-N 1 3 363.506 0.571 20 10 FCCDHO CN(C)c1ccc([C@@H](CNC(=O)N2CCN(C)C[C@H]2C[NH3+])N(C)C)cc1 ZINC001335725119 1259807412 /nfs/dbraw/zinc/80/74/12/1259807412.db2.gz 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