smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[N@@H+]1CCO[C@H](CNC(=O)NCc2ccc(N3CCOCC3)c(F)c2)C1 ZINC000104790468 529789186 /nfs/dbraw/zinc/78/91/86/529789186.db2.gz WLNPSOPEUAPQGW-OAHLLOKOSA-N 1 2 366.437 0.792 10 10 FCCELO C[N@H+]1CCO[C@H](CNC(=O)NCc2ccc(N3CCOCC3)c(F)c2)C1 ZINC000104790468 529789188 /nfs/dbraw/zinc/78/91/88/529789188.db2.gz WLNPSOPEUAPQGW-OAHLLOKOSA-N 1 2 366.437 0.792 10 10 FCCELO COCCN1CCC[N@H+](CC(=O)NCc2ccc(N(C)C)cc2)CC1=O ZINC000190793174 229262466 /nfs/dbraw/zinc/26/24/66/229262466.db2.gz PVSNCSSPKZOKBI-UHFFFAOYSA-N 1 2 362.474 0.550 10 10 FCCELO COCCN1CCC[N@@H+](CC(=O)NCc2ccc(N(C)C)cc2)CC1=O ZINC000190793174 229262469 /nfs/dbraw/zinc/26/24/69/229262469.db2.gz PVSNCSSPKZOKBI-UHFFFAOYSA-N 1 2 362.474 0.550 10 10 FCCELO COC(=O)c1c(C[N@@H+]2CC[C@@H](S(N)(=O)=O)C2)c2cc(F)ccc2n1C ZINC000894535386 664970504 /nfs/dbraw/zinc/97/05/04/664970504.db2.gz ZRSZPHCCONXWRL-LLVKDONJSA-N 1 2 369.418 0.967 10 10 FCCELO COC(=O)c1c(C[N@H+]2CC[C@@H](S(N)(=O)=O)C2)c2cc(F)ccc2n1C ZINC000894535386 664970505 /nfs/dbraw/zinc/97/05/05/664970505.db2.gz ZRSZPHCCONXWRL-LLVKDONJSA-N 1 2 369.418 0.967 10 10 FCCELO CS(=O)(=O)Nc1ccc(O)c(C(=O)NC2CC([NH+]3CCOCC3)C2)c1 ZINC000862109166 672028044 /nfs/dbraw/zinc/02/80/44/672028044.db2.gz GOSARRXQCVFNIO-UHFFFAOYSA-N 1 2 369.443 0.357 10 10 FCCELO COc1ccc(N2CC[NH+](CCNC(=O)[C@@H](O)c3c[nH]cn3)CC2)cc1 ZINC000865034315 1209969659 /nfs/dbraw/zinc/96/96/59/1209969659.db2.gz PZXQPRWBXQWQRS-KRWDZBQOSA-N 1 2 359.430 0.390 10 10 FCCELO O=C(NCc1ccc(N2CC=CC2)cc1)C(=O)N1CC[NH+](C2CC2)CC1 ZINC000288722519 489008916 /nfs/dbraw/zinc/00/89/16/489008916.db2.gz ZKQQQECCBLGADZ-UHFFFAOYSA-N 1 2 354.454 0.986 10 10 FCCELO COc1ccc(N2CCN(C(=O)C[N@@H+]3CCN4CCOC[C@H]4C3)CC2)cc1 ZINC000368826057 534006903 /nfs/dbraw/zinc/00/69/03/534006903.db2.gz PPBVOZRTAVXLAN-GOSISDBHSA-N 1 2 374.485 0.360 10 10 FCCELO COc1ccc(N2CCN(C(=O)C[N@H+]3CCN4CCOC[C@H]4C3)CC2)cc1 ZINC000368826057 534006913 /nfs/dbraw/zinc/00/69/13/534006913.db2.gz PPBVOZRTAVXLAN-GOSISDBHSA-N 1 2 374.485 0.360 10 10 FCCELO C[N@@H+]1C2(CCC2)COC[C@]1(CO)CNC(=O)/C=C\c1ccc(O)c(O)c1 ZINC000862641925 1209917639 /nfs/dbraw/zinc/91/76/39/1209917639.db2.gz DWURXAGZSUXDFC-GJEJWFRCSA-N 1 2 362.426 0.843 10 10 FCCELO C[N@H+]1C2(CCC2)COC[C@]1(CO)CNC(=O)/C=C\c1ccc(O)c(O)c1 ZINC000862641925 1209917646 /nfs/dbraw/zinc/91/76/46/1209917646.db2.gz DWURXAGZSUXDFC-GJEJWFRCSA-N 1 2 362.426 0.843 10 10 FCCELO CCn1ncc(C(=O)NCC[NH+]2CCN(c3ccc(OC)cc3)CC2)n1 ZINC000292741525 489178126 /nfs/dbraw/zinc/17/81/26/489178126.db2.gz AJSAYGGBVNPDRV-UHFFFAOYSA-N 1 2 358.446 0.859 10 10 FCCELO C[N@@H+]1C2(CCC2)COC[C@@]1(CO)CNC(=O)/C=C\c1ccc(O)c(O)c1 ZINC000862641931 1209917466 /nfs/dbraw/zinc/91/74/66/1209917466.db2.gz DWURXAGZSUXDFC-UTSMFGRCSA-N 1 2 362.426 0.843 10 10 FCCELO C[N@H+]1C2(CCC2)COC[C@@]1(CO)CNC(=O)/C=C\c1ccc(O)c(O)c1 ZINC000862641931 1209917469 /nfs/dbraw/zinc/91/74/69/1209917469.db2.gz DWURXAGZSUXDFC-UTSMFGRCSA-N 1 2 362.426 0.843 10 10 FCCELO Cn1cc[nH+]c1CN1CCN(c2cc3c(cc2[N+](=O)[O-])OCC(=O)N3)CC1 ZINC000130618251 229180311 /nfs/dbraw/zinc/18/03/11/229180311.db2.gz KNHPDZWPWDOPQM-UHFFFAOYSA-N 1 2 372.385 0.981 10 10 FCCELO COc1cc(N2CC[NH+](CC(=O)NC(N)=O)CC2)cc(OC)c1OC ZINC000273615794 488662871 /nfs/dbraw/zinc/66/28/71/488662871.db2.gz PHHNZFDBITYHST-UHFFFAOYSA-N 1 2 352.391 0.029 10 10 FCCELO CN(C)c1ccc(CNC(=O)C[NH+]2CCN(c3cccnn3)CC2)cc1 ZINC000170650074 488814740 /nfs/dbraw/zinc/81/47/40/488814740.db2.gz DYKZASYJNNBWDG-UHFFFAOYSA-N 1 2 354.458 0.981 10 10 FCCELO CCc1cccc(C[NH+]2CCN(S(=O)(=O)N3CCOCC3)CC2)c1O ZINC000848882173 671300558 /nfs/dbraw/zinc/30/05/58/671300558.db2.gz YSIMEYFYWHYABP-UHFFFAOYSA-N 1 2 369.487 0.649 10 10 FCCELO COc1ccc(N2CC[C@H](NC(=O)C(=O)NCCn3cc[nH+]c3)C2)cc1 ZINC000826666504 1210956426 /nfs/dbraw/zinc/95/64/26/1210956426.db2.gz GSDHIVFMBOFCLP-AWEZNQCLSA-N 1 2 357.414 0.403 10 10 FCCELO COC(=O)c1cc2ccccc2c(C[N@@H+]2CCN(CC(N)=O)C(=O)C2)c1O ZINC000840160817 1222776336 /nfs/dbraw/zinc/77/63/36/1222776336.db2.gz XXRANUBAILSVJS-UHFFFAOYSA-N 1 2 371.393 0.462 10 10 FCCELO COC(=O)c1cc2ccccc2c(C[N@H+]2CCN(CC(N)=O)C(=O)C2)c1O ZINC000840160817 1222776340 /nfs/dbraw/zinc/77/63/40/1222776340.db2.gz XXRANUBAILSVJS-UHFFFAOYSA-N 1 2 371.393 0.462 10 10 FCCELO CC(C)OCC[NH+]1CCN(C(=O)C(=O)N2Cc3cccc(O)c3C2)CC1 ZINC001329364517 1265743132 /nfs/dbraw/zinc/74/31/32/1265743132.db2.gz FSMGVBWKVIAAES-UHFFFAOYSA-N 1 2 361.442 0.804 10 10 FCCELO O=C(Cc1ccc(O)c(O)c1)N1CC[C@H](OCC[NH+]2CCOCC2)C1 ZINC001294691639 865850034 /nfs/dbraw/zinc/85/00/34/865850034.db2.gz XOLLSGDDJCEKOC-HNNXBMFYSA-N 1 2 350.415 0.590 10 10 FCCELO CS(=O)(=O)Nc1ccc(O)c(C(=O)N[C@@H]2CCc3[nH+]c[nH]c3C2)c1 ZINC000378307876 533420543 /nfs/dbraw/zinc/42/05/43/533420543.db2.gz MKJQYXRQXNDOCL-SECBINFHSA-N 1 2 350.400 0.774 10 10 FCCELO CS(=O)(=O)Nc1ccc(O)c(C(=O)N[C@@H]2CCc3[nH]c[nH+]c3C2)c1 ZINC000378307876 533420552 /nfs/dbraw/zinc/42/05/52/533420552.db2.gz MKJQYXRQXNDOCL-SECBINFHSA-N 1 2 350.400 0.774 10 10 FCCELO COc1c(O)c(C[N@H+](C)CCN2CCCS2(=O)=O)ccc1[N+](=O)[O-] ZINC000774910673 668182720 /nfs/dbraw/zinc/18/27/20/668182720.db2.gz AOFBUZRNVVDPRE-UHFFFAOYSA-N 1 2 359.404 0.776 10 10 FCCELO COc1c(O)c(C[N@@H+](C)CCN2CCCS2(=O)=O)ccc1[N+](=O)[O-] ZINC000774910673 668182723 /nfs/dbraw/zinc/18/27/23/668182723.db2.gz AOFBUZRNVVDPRE-UHFFFAOYSA-N 1 2 359.404 0.776 10 10 FCCELO CN(C[C@@H](O)C[NH+]1CCOCC1)c1cc2c(cc1[N+](=O)[O-])OCC(=O)N2 ZINC000761905359 1197868222 /nfs/dbraw/zinc/86/82/22/1197868222.db2.gz PXHRCWHGZQGERL-LLVKDONJSA-N 1 2 366.374 0.055 10 10 FCCELO COc1cc(C)cc(C[NH+]2CCN(C(=O)C(=O)N3CCCC3)CC2)c1O ZINC000754727800 1220120042 /nfs/dbraw/zinc/12/00/42/1220120042.db2.gz QGAJSIHYXSDDKS-UHFFFAOYSA-N 1 2 361.442 0.976 10 10 FCCELO COc1ccc(N2CC[C@H](NC(=O)C(=O)NCCc3cn(C)c[nH+]3)C2)cc1 ZINC000829638149 1222443222 /nfs/dbraw/zinc/44/32/22/1222443222.db2.gz OEGWDDMTDHITRH-HNNXBMFYSA-N 1 2 371.441 0.483 10 10 FCCELO C[C@H](CNC(=O)C(=O)N(C)Cc1ccccc1O)[N@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC001327682457 1265394439 /nfs/dbraw/zinc/39/44/39/1265394439.db2.gz NEIFRZATSHODLE-KFWWJZLASA-N 1 2 363.458 0.965 10 10 FCCELO C[C@H](CNC(=O)C(=O)N(C)Cc1ccccc1O)[N@@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC001327682457 1265394443 /nfs/dbraw/zinc/39/44/43/1265394443.db2.gz NEIFRZATSHODLE-KFWWJZLASA-N 1 2 363.458 0.965 10 10 FCCELO CCOC(=O)c1cnn2c1[nH]c(C[N@@H+]1CCN3C[C@@H](F)C[C@H]3C1)cc2=O ZINC001560201625 1269195748 /nfs/dbraw/zinc/19/57/48/1269195748.db2.gz SADSPWWXEHVREO-AAEUAGOBSA-N 1 2 363.393 0.840 10 10 FCCELO CCOC(=O)c1cnn2c1[nH]c(C[N@H+]1CCN3C[C@@H](F)C[C@H]3C1)cc2=O ZINC001560201625 1269195749 /nfs/dbraw/zinc/19/57/49/1269195749.db2.gz SADSPWWXEHVREO-AAEUAGOBSA-N 1 2 363.393 0.840 10 10 FCCELO O=C(NCCc1ccc(O)c(O)c1)[C@@H]1CC[C@H](C[NH+]2CCOCC2)O1 ZINC000934939889 674302568 /nfs/dbraw/zinc/30/25/68/674302568.db2.gz YESNRIXRYXKMCF-PBHICJAKSA-N 1 2 350.415 0.636 10 10 FCCELO COc1ccc(N2CCN(C(=O)C[N@@H+]3CCN(C(C)=O)C[C@@H]3C)CC2)cc1 ZINC000268701546 488443397 /nfs/dbraw/zinc/44/33/97/488443397.db2.gz RKRNAJKTGKNKQF-INIZCTEOSA-N 1 2 374.485 0.896 10 10 FCCELO COc1ccc(N2CCN(C(=O)C[N@H+]3CCN(C(C)=O)C[C@@H]3C)CC2)cc1 ZINC000268701546 488443399 /nfs/dbraw/zinc/44/33/99/488443399.db2.gz RKRNAJKTGKNKQF-INIZCTEOSA-N 1 2 374.485 0.896 10 10 FCCELO COc1ccc(N2CC[NH+](CCNC(=O)c3cc(=O)cc[nH]3)CC2)cc1 ZINC001136455030 1203206027 /nfs/dbraw/zinc/20/60/27/1203206027.db2.gz SENXZCPDRIFXGR-UHFFFAOYSA-N 1 2 356.426 0.936 10 10 FCCELO C[N@@H+]1C2(CCC2)COC[C@]1(CO)CNC(=O)Cc1ccc(O)c(O)c1 ZINC001147832352 849593866 /nfs/dbraw/zinc/59/38/66/849593866.db2.gz TZZOBFMCRQKRAE-GOSISDBHSA-N 1 2 350.415 0.372 10 10 FCCELO C[N@H+]1C2(CCC2)COC[C@]1(CO)CNC(=O)Cc1ccc(O)c(O)c1 ZINC001147832352 849593872 /nfs/dbraw/zinc/59/38/72/849593872.db2.gz TZZOBFMCRQKRAE-GOSISDBHSA-N 1 2 350.415 0.372 10 10 FCCELO COc1c(O)c(C[N@@H+]2CCC[C@]3(C2)NC(=O)NC3=O)ccc1[N+](=O)[O-] ZINC000279164364 488921490 /nfs/dbraw/zinc/92/14/90/488921490.db2.gz AYWIBOOGNOSKMT-OAHLLOKOSA-N 1 2 350.331 0.483 10 10 FCCELO COc1c(O)c(C[N@H+]2CCC[C@]3(C2)NC(=O)NC3=O)ccc1[N+](=O)[O-] ZINC000279164364 488921491 /nfs/dbraw/zinc/92/14/91/488921491.db2.gz AYWIBOOGNOSKMT-OAHLLOKOSA-N 1 2 350.331 0.483 10 10 FCCELO COC(=O)/C=C/c1ccc(N2CCC[N@H+](CC(N)=O)CC2)c([N+](=O)[O-])c1 ZINC000064914966 488314764 /nfs/dbraw/zinc/31/47/64/488314764.db2.gz NSEKUOUHKSQOOA-GQCTYLIASA-N 1 2 362.386 0.778 10 10 FCCELO COC(=O)/C=C/c1ccc(N2CCC[N@@H+](CC(N)=O)CC2)c([N+](=O)[O-])c1 ZINC000064914966 488314767 /nfs/dbraw/zinc/31/47/67/488314767.db2.gz NSEKUOUHKSQOOA-GQCTYLIASA-N 1 2 362.386 0.778 10 10 FCCELO Cc1ccc(C(=O)NC[C@]2(CO)COCC3(CCC3)[N@H+]2C)c(O)c1O ZINC000529749410 490872070 /nfs/dbraw/zinc/87/20/70/490872070.db2.gz AJWMSMOIFNWNAL-SFHVURJKSA-N 1 2 350.415 0.752 10 10 FCCELO Cc1ccc(C(=O)NC[C@]2(CO)COCC3(CCC3)[N@@H+]2C)c(O)c1O ZINC000529749410 490872071 /nfs/dbraw/zinc/87/20/71/490872071.db2.gz AJWMSMOIFNWNAL-SFHVURJKSA-N 1 2 350.415 0.752 10 10 FCCELO CN(C)c1ccc2c(c1)OCCN2S(=O)(=O)C[C@H]1C[N@H+](C)CCO1 ZINC000632051063 492919806 /nfs/dbraw/zinc/91/98/06/492919806.db2.gz AXYVDAPJOWQYKY-CQSZACIVSA-N 1 2 355.460 0.612 10 10 FCCELO CN(C)c1ccc2c(c1)OCCN2S(=O)(=O)C[C@H]1C[N@@H+](C)CCO1 ZINC000632051063 492919809 /nfs/dbraw/zinc/91/98/09/492919809.db2.gz AXYVDAPJOWQYKY-CQSZACIVSA-N 1 2 355.460 0.612 10 10 FCCELO CS(=O)(=O)Nc1ccc(O)c(C(=O)N[C@H]2CCC[N@H+](CCF)C2)c1 ZINC000898490485 665880517 /nfs/dbraw/zinc/88/05/17/665880517.db2.gz IWPNOLPKBGKUFK-LBPRGKRZSA-N 1 2 359.423 0.927 10 10 FCCELO CS(=O)(=O)Nc1ccc(O)c(C(=O)N[C@H]2CCC[N@@H+](CCF)C2)c1 ZINC000898490485 665880520 /nfs/dbraw/zinc/88/05/20/665880520.db2.gz IWPNOLPKBGKUFK-LBPRGKRZSA-N 1 2 359.423 0.927 10 10 FCCELO CCOC(=O)c1cnn2c1[nH]c(C[N@@H+]1C[C@@H]3C[C@H]1C[S@]3=O)cc2=O ZINC000844433555 670923500 /nfs/dbraw/zinc/92/35/00/670923500.db2.gz OFJXJCLUMDAONB-MAXLSHCHSA-N 1 2 350.400 0.317 10 10 FCCELO CCOC(=O)c1cnn2c1[nH]c(C[N@H+]1C[C@@H]3C[C@H]1C[S@]3=O)cc2=O ZINC000844433555 670923502 /nfs/dbraw/zinc/92/35/02/670923502.db2.gz OFJXJCLUMDAONB-MAXLSHCHSA-N 1 2 350.400 0.317 10 10 FCCELO COc1ccc(N2CC[C@H](NC(=O)C(=O)N[C@@H](C)Cn3cc[nH+]c3)C2)cc1 ZINC000827190224 1215900056 /nfs/dbraw/zinc/90/00/56/1215900056.db2.gz SGEVAKJZADHJIF-GJZGRUSLSA-N 1 2 371.441 0.792 10 10 FCCELO C[C@@H]1C[N@@H+](CCN(C)C(=O)C(=O)N2Cc3cccc(O)c3C2)C[C@H](C)O1 ZINC001118941576 1221847848 /nfs/dbraw/zinc/84/78/48/1221847848.db2.gz DONDRBBRTGMSAC-OKILXGFUSA-N 1 2 361.442 0.802 10 10 FCCELO C[C@@H]1C[N@H+](CCN(C)C(=O)C(=O)N2Cc3cccc(O)c3C2)C[C@H](C)O1 ZINC001118941576 1221847849 /nfs/dbraw/zinc/84/78/49/1221847849.db2.gz DONDRBBRTGMSAC-OKILXGFUSA-N 1 2 361.442 0.802 10 10 FCCELO COc1ccc(N2CC[C@@H](NC(=O)C(=O)NCCc3cn(C)c[nH+]3)C2)cc1 ZINC000829638150 1222443249 /nfs/dbraw/zinc/44/32/49/1222443249.db2.gz OEGWDDMTDHITRH-OAHLLOKOSA-N 1 2 371.441 0.483 10 10 FCCELO CN(C)c1ccc(/C=C\C[NH+]2CCN(C(=O)Cn3cnnn3)CC2)cc1 ZINC000835053970 1222596739 /nfs/dbraw/zinc/59/67/39/1222596739.db2.gz QOGQXZHXQKWXFL-ARJAWSKDSA-N 1 2 355.446 0.597 10 10 FCCELO CS(=O)(=O)CC[NH+]1CCC(NC(=O)c2c(F)ccc(O)c2O)CC1 ZINC001558929155 1269154181 /nfs/dbraw/zinc/15/41/81/1269154181.db2.gz KWVJWEVFWPKYEB-UHFFFAOYSA-N 1 2 360.407 0.476 10 10 FCCELO NC(=O)N=Nc1ccc(C(=O)N2CC[NH+](CCn3cncn3)CC2)cc1 ZINC001634355968 1282323765 /nfs/dbraw/zinc/32/37/65/1282323765.db2.gz QEQWRBSNHJLXAU-UHFFFAOYSA-N 1 2 356.390 0.899 10 10 FCCELO COc1ccc(CNC(=O)[C@@H]2CC[C@H](C[NH+]3CCOCC3)O2)c(O)c1 ZINC000935770905 674328958 /nfs/dbraw/zinc/32/89/58/674328958.db2.gz KYZPXMRTORGIEX-WBVHZDCISA-N 1 2 350.415 0.897 10 10 FCCELO CN(C)c1ccc(CNC(=O)C[N@@H+]2CCC[C@@H]2CS(N)(=O)=O)cc1 ZINC000839516170 668004882 /nfs/dbraw/zinc/00/48/82/668004882.db2.gz FPZSQTSFHWOMTI-OAHLLOKOSA-N 1 2 354.476 0.122 10 10 FCCELO CN(C)c1ccc(CNC(=O)C[N@H+]2CCC[C@@H]2CS(N)(=O)=O)cc1 ZINC000839516170 668004885 /nfs/dbraw/zinc/00/48/85/668004885.db2.gz FPZSQTSFHWOMTI-OAHLLOKOSA-N 1 2 354.476 0.122 10 10 FCCELO CCOC(=O)CN(Cc1ccccc1O)C[C@@H](O)C[NH+]1CCOCC1 ZINC000823582094 669352224 /nfs/dbraw/zinc/35/22/24/669352224.db2.gz XLHBUGATVIXSJY-INIZCTEOSA-N 1 2 352.431 0.450 10 10 FCCELO O=C(NCc1c(O)cccc1F)[C@H]1CC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000928710327 1190690243 /nfs/dbraw/zinc/69/02/43/1190690243.db2.gz BHPORSDHBLAVIC-ZDUSSCGKSA-N 1 2 365.405 0.328 10 10 FCCELO CCc1cccc(C[N@@H+]2C[C@@H](N3C(=O)CNC3=O)C[C@H]2C(=O)OC)c1O ZINC000857057790 1209736483 /nfs/dbraw/zinc/73/64/83/1209736483.db2.gz XLDSJMKAKYHKLQ-KBPBESRZSA-N 1 2 361.398 0.622 10 10 FCCELO CCc1cccc(C[N@H+]2C[C@@H](N3C(=O)CNC3=O)C[C@H]2C(=O)OC)c1O ZINC000857057790 1209736488 /nfs/dbraw/zinc/73/64/88/1209736488.db2.gz XLDSJMKAKYHKLQ-KBPBESRZSA-N 1 2 361.398 0.622 10 10 FCCELO CC[NH+]1CCN(c2ccc(CNC(=O)CCc3nn[nH]n3)cc2F)CC1 ZINC000865201965 1209974685 /nfs/dbraw/zinc/97/46/85/1209974685.db2.gz LDIIMYJZSITECZ-UHFFFAOYSA-N 1 2 361.425 0.730 10 10 FCCELO COc1ccc(N2CC[NH+](CCNS(=O)(=O)N(C)C3CC3)CC2)cc1 ZINC000736337738 667097815 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COc1c(O)c(C[N@@H+]2CCC[C@@]3(C2)NC(=O)NC3=O)ccc1[N+](=O)[O-] ZINC000279164354 488921095 /nfs/dbraw/zinc/92/10/95/488921095.db2.gz AYWIBOOGNOSKMT-HNNXBMFYSA-N 1 2 350.331 0.483 10 10 FCCELO COc1c(O)c(C[N@H+]2CCC[C@@]3(C2)NC(=O)NC3=O)ccc1[N+](=O)[O-] ZINC000279164354 488921098 /nfs/dbraw/zinc/92/10/98/488921098.db2.gz AYWIBOOGNOSKMT-HNNXBMFYSA-N 1 2 350.331 0.483 10 10 FCCELO CNC(=O)C[N@@H+]1CCCN(CC(=O)NCc2ccc(N(C)C)cc2)CC1 ZINC000368828618 489222042 /nfs/dbraw/zinc/22/20/42/489222042.db2.gz GQOHMSFZNDDDFA-UHFFFAOYSA-N 1 2 361.490 0.123 10 10 FCCELO CNC(=O)C[N@H+]1CCCN(CC(=O)NCc2ccc(N(C)C)cc2)CC1 ZINC000368828618 489222045 /nfs/dbraw/zinc/22/20/45/489222045.db2.gz GQOHMSFZNDDDFA-UHFFFAOYSA-N 1 2 361.490 0.123 10 10 FCCELO CNC(=O)CN1CCC[N@H+](CC(=O)NCc2ccc(N(C)C)cc2)CC1 ZINC000368828618 489222047 /nfs/dbraw/zinc/22/20/47/489222047.db2.gz GQOHMSFZNDDDFA-UHFFFAOYSA-N 1 2 361.490 0.123 10 10 FCCELO CNC(=O)CN1CCC[N@@H+](CC(=O)NCc2ccc(N(C)C)cc2)CC1 ZINC000368828618 489222049 /nfs/dbraw/zinc/22/20/49/489222049.db2.gz GQOHMSFZNDDDFA-UHFFFAOYSA-N 1 2 361.490 0.123 10 10 FCCELO COc1ccc(N2CCN(C(=O)C[N@@H+]3CCN4CCOC[C@@H]4C3)CC2)cc1 ZINC000368826061 489222453 /nfs/dbraw/zinc/22/24/53/489222453.db2.gz PPBVOZRTAVXLAN-SFHVURJKSA-N 1 2 374.485 0.360 10 10 FCCELO COc1ccc(N2CCN(C(=O)C[N@H+]3CCN4CCOC[C@@H]4C3)CC2)cc1 ZINC000368826061 489222457 /nfs/dbraw/zinc/22/24/57/489222457.db2.gz PPBVOZRTAVXLAN-SFHVURJKSA-N 1 2 374.485 0.360 10 10 FCCELO O=C(NCc1ccc(N2CCOCC2)cc1)C(=O)N1CC[NH+](C2CC2)CC1 ZINC000284098400 489301700 /nfs/dbraw/zinc/30/17/00/489301700.db2.gz PMSRHWARBJWXMH-UHFFFAOYSA-N 1 2 372.469 0.446 10 10 FCCELO C[N@@H+]1C2(CCC2)COC[C@@]1(CO)CNC(=O)c1c(F)ccc(O)c1O ZINC000530275480 490897127 /nfs/dbraw/zinc/89/71/27/490897127.db2.gz UMZCVUWMTSRFQN-KRWDZBQOSA-N 1 2 354.378 0.583 10 10 FCCELO C[N@H+]1C2(CCC2)COC[C@@]1(CO)CNC(=O)c1c(F)ccc(O)c1O ZINC000530275480 490897128 /nfs/dbraw/zinc/89/71/28/490897128.db2.gz UMZCVUWMTSRFQN-KRWDZBQOSA-N 1 2 354.378 0.583 10 10 FCCELO CS(=O)(=O)Nc1ccc(O)c(C(=O)N[C@@H]2CCC[N@H+](CCF)C2)c1 ZINC000898490482 665880445 /nfs/dbraw/zinc/88/04/45/665880445.db2.gz IWPNOLPKBGKUFK-GFCCVEGCSA-N 1 2 359.423 0.927 10 10 FCCELO CS(=O)(=O)Nc1ccc(O)c(C(=O)N[C@@H]2CCC[N@@H+](CCF)C2)c1 ZINC000898490482 665880447 /nfs/dbraw/zinc/88/04/47/665880447.db2.gz IWPNOLPKBGKUFK-GFCCVEGCSA-N 1 2 359.423 0.927 10 10 FCCELO COC(=O)CN(Cc1cc(Cl)ccc1O)C[C@H](O)C[NH+]1CCOCC1 ZINC000749298380 836355614 /nfs/dbraw/zinc/35/56/14/836355614.db2.gz PVZTVMPAFBJQBO-OAHLLOKOSA-N 1 2 372.849 0.714 10 10 FCCELO COc1ccc(N2CCN(C(=O)C[N@@H+]3C[C@@H]4C[C@H]3C[S@@]4=O)CC2)cc1 ZINC000844430262 670923142 /nfs/dbraw/zinc/92/31/42/670923142.db2.gz MOQXLHOOJVLWGU-RTNKVPBISA-N 1 2 363.483 0.549 10 10 FCCELO COc1ccc(N2CCN(C(=O)C[N@H+]3C[C@@H]4C[C@H]3C[S@@]4=O)CC2)cc1 ZINC000844430262 670923144 /nfs/dbraw/zinc/92/31/44/670923144.db2.gz MOQXLHOOJVLWGU-RTNKVPBISA-N 1 2 363.483 0.549 10 10 FCCELO COc1ccc(N2CC[NH+](CCNC(=O)[C@H](O)c3c[nH]cn3)CC2)cc1 ZINC000865034317 1209969360 /nfs/dbraw/zinc/96/93/60/1209969360.db2.gz PZXQPRWBXQWQRS-QGZVFWFLSA-N 1 2 359.430 0.390 10 10 FCCELO O=C(NC1CC1)C(=O)N1CC[NH+](Cc2ccc(N3CCOCC3)cc2)CC1 ZINC000091930508 1213213391 /nfs/dbraw/zinc/21/33/91/1213213391.db2.gz JDOCJYUONMTOBY-UHFFFAOYSA-N 1 2 372.469 0.446 10 10 FCCELO COc1ccc(N2CC[C@@H](NC(=O)C(=O)N[C@H](C)Cn3cc[nH+]c3)C2)cc1 ZINC000827190225 1215899872 /nfs/dbraw/zinc/89/98/72/1215899872.db2.gz SGEVAKJZADHJIF-HUUCEWRRSA-N 1 2 371.441 0.792 10 10 FCCELO COc1ccc(N2CC[C@@H](NC(=O)C(=O)N[C@@H](C)Cn3cc[nH+]c3)C2)cc1 ZINC000827190226 1215900001 /nfs/dbraw/zinc/90/00/01/1215900001.db2.gz SGEVAKJZADHJIF-LSDHHAIUSA-N 1 2 371.441 0.792 10 10 FCCELO C[N@@H+]1C2(CCC2)COC[C@@]1(CO)CNC(=O)Cc1ccc(O)c(O)c1 ZINC001147832353 849593632 /nfs/dbraw/zinc/59/36/32/849593632.db2.gz TZZOBFMCRQKRAE-SFHVURJKSA-N 1 2 350.415 0.372 10 10 FCCELO C[N@H+]1C2(CCC2)COC[C@@]1(CO)CNC(=O)Cc1ccc(O)c(O)c1 ZINC001147832353 849593638 /nfs/dbraw/zinc/59/36/38/849593638.db2.gz TZZOBFMCRQKRAE-SFHVURJKSA-N 1 2 350.415 0.372 10 10 FCCELO COc1ccc(N2CCN(C(=O)C[N@@H+]3CCCNC(=O)[C@H]3C)CC2)cc1 ZINC000189331083 534005028 /nfs/dbraw/zinc/00/50/28/534005028.db2.gz GUTOKDNCOVVDJV-OAHLLOKOSA-N 1 2 360.458 0.554 10 10 FCCELO COc1ccc(N2CCN(C(=O)C[N@H+]3CCCNC(=O)[C@H]3C)CC2)cc1 ZINC000189331083 534005039 /nfs/dbraw/zinc/00/50/39/534005039.db2.gz GUTOKDNCOVVDJV-OAHLLOKOSA-N 1 2 360.458 0.554 10 10 FCCELO CN(C[C@H](O)C[NH+]1CCOCC1)c1cc2c(cc1[N+](=O)[O-])OCC(=O)N2 ZINC000761905364 1197868348 /nfs/dbraw/zinc/86/83/48/1197868348.db2.gz PXHRCWHGZQGERL-NSHDSACASA-N 1 2 366.374 0.055 10 10 FCCELO O=C(Cn1cnnn1)N1CC[NH+](Cc2cc(Cl)c(F)cc2O)CC1 ZINC000294069377 489188047 /nfs/dbraw/zinc/18/80/47/489188047.db2.gz YHRLFNHKHGXEAA-UHFFFAOYSA-N 1 2 354.773 0.516 10 10 FCCELO CS(=O)(=O)CC[NH+]1CCC(NC(=O)NCc2c(O)cccc2F)CC1 ZINC000917783586 667085837 /nfs/dbraw/zinc/08/58/37/667085837.db2.gz HKYMBIVUTJGGKN-UHFFFAOYSA-N 1 2 373.450 0.840 10 10 FCCELO CCOC(=O)CN(Cc1ccccc1O)C[C@H](O)C[NH+]1CCOCC1 ZINC000823582095 669352141 /nfs/dbraw/zinc/35/21/41/669352141.db2.gz XLHBUGATVIXSJY-MRXNPFEDSA-N 1 2 352.431 0.450 10 10 FCCELO COc1c(O)c(C[N@H+]2C[C@H]3[C@@H](C2)[C@H](OC)CS3(=O)=O)ccc1[N+](=O)[O-] ZINC000827388757 669563556 /nfs/dbraw/zinc/56/35/56/669563556.db2.gz ICZQMESNAWMYLB-UHTWSYAYSA-N 1 2 372.399 0.553 10 10 FCCELO COc1c(O)c(C[N@@H+]2C[C@H]3[C@@H](C2)[C@H](OC)CS3(=O)=O)ccc1[N+](=O)[O-] ZINC000827388757 669563558 /nfs/dbraw/zinc/56/35/58/669563558.db2.gz ICZQMESNAWMYLB-UHTWSYAYSA-N 1 2 372.399 0.553 10 10 FCCELO COc1ccc(N2CC[NH+]([C@H](C)C(=O)N(C)CC(=O)NC3CC3)CC2)cc1 ZINC000042290264 1211906781 /nfs/dbraw/zinc/90/67/81/1211906781.db2.gz GNMYLJUPSHOWAM-OAHLLOKOSA-N 1 2 374.485 0.943 10 10 FCCELO C[C@@H](CNC(=O)C(=O)NCCc1ccc(N)cc1)[N@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000848613004 1245375919 /nfs/dbraw/zinc/37/59/19/1245375919.db2.gz CDGZXUKSOGNENU-SOUVJXGZSA-N 1 2 362.474 0.541 10 10 FCCELO C[C@@H](CNC(=O)C(=O)NCCc1ccc(N)cc1)[N@@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000848613004 1245375924 /nfs/dbraw/zinc/37/59/24/1245375924.db2.gz CDGZXUKSOGNENU-SOUVJXGZSA-N 1 2 362.474 0.541 10 10 FCCELO COc1cccc(C[NH+]2CCN(S(=O)(=O)N3CCOCC3)CC2)c1O ZINC000768265402 668076146 /nfs/dbraw/zinc/07/61/46/668076146.db2.gz ZDOVCXQRBRJRLN-UHFFFAOYSA-N 1 2 371.459 0.095 10 10 FCCELO CNS(=O)(=O)N1CC[NH+](Cc2ccc(N3CCOCC3)cc2)CC1 ZINC000813331179 669833592 /nfs/dbraw/zinc/83/35/92/669833592.db2.gz GJLNGIMJNCEEBJ-UHFFFAOYSA-N 1 2 354.476 0.105 10 10 FCCELO CC(=O)N1CCN(c2ccc(CNC(=O)C[C@@H]([NH3+])C(F)F)cc2)CC1 ZINC001521687661 1266164043 /nfs/dbraw/zinc/16/40/43/1266164043.db2.gz ZCCQPUJXJCPUKW-OAHLLOKOSA-N 1 2 354.401 0.954 10 10 FCCELO CN(C)c1ccc2c(c1)OCCN2S(=O)(=O)C[C@@H]1C[N@H+](C)CCO1 ZINC000632051062 492919521 /nfs/dbraw/zinc/91/95/21/492919521.db2.gz AXYVDAPJOWQYKY-AWEZNQCLSA-N 1 2 355.460 0.612 10 10 FCCELO CN(C)c1ccc2c(c1)OCCN2S(=O)(=O)C[C@@H]1C[N@@H+](C)CCO1 ZINC000632051062 492919526 /nfs/dbraw/zinc/91/95/26/492919526.db2.gz AXYVDAPJOWQYKY-AWEZNQCLSA-N 1 2 355.460 0.612 10 10 FCCELO COc1ccc(N2CCN(C(=O)NC[C@H]3C[N@H+](C)CCO3)CC2)cc1F ZINC000124913744 534009046 /nfs/dbraw/zinc/00/90/46/534009046.db2.gz QEYFVWFDDHQDJM-HNNXBMFYSA-N 1 2 366.437 0.997 10 10 FCCELO COc1ccc(N2CCN(C(=O)NC[C@H]3C[N@@H+](C)CCO3)CC2)cc1F ZINC000124913744 534009053 /nfs/dbraw/zinc/00/90/53/534009053.db2.gz QEYFVWFDDHQDJM-HNNXBMFYSA-N 1 2 366.437 0.997 10 10 FCCELO CCOC(=O)c1cnn2c1[nH]c(C[N@@H+]1CCN(C(C)=O)C[C@H]1C)cc2=O ZINC000268646165 528317320 /nfs/dbraw/zinc/31/73/20/528317320.db2.gz FUEAZLQATSSLQS-LLVKDONJSA-N 1 2 361.402 0.664 10 10 FCCELO CCOC(=O)c1cnn2c1[nH]c(C[N@H+]1CCN(C(C)=O)C[C@H]1C)cc2=O ZINC000268646165 528317328 /nfs/dbraw/zinc/31/73/28/528317328.db2.gz FUEAZLQATSSLQS-LLVKDONJSA-N 1 2 361.402 0.664 10 10 FCCELO Cn1c[nH+]c(CCNC(=O)C(=O)NCc2ccc3c(c2)CCCN3C)c1 ZINC000817812130 1203116361 /nfs/dbraw/zinc/11/63/61/1203116361.db2.gz WWSAMINSSZPQBC-UHFFFAOYSA-N 1 2 355.442 0.778 10 10 FCCELO COC(=O)[C@@H]1C[C@H](N2C(=O)CNC2=O)C[N@@H+]1Cc1cc(C)c(C)cc1O ZINC000857057169 1209736762 /nfs/dbraw/zinc/73/67/62/1209736762.db2.gz CNGMLSJOSMRSME-KBPBESRZSA-N 1 2 361.398 0.677 10 10 FCCELO COC(=O)[C@@H]1C[C@H](N2C(=O)CNC2=O)C[N@H+]1Cc1cc(C)c(C)cc1O ZINC000857057169 1209736768 /nfs/dbraw/zinc/73/67/68/1209736768.db2.gz CNGMLSJOSMRSME-KBPBESRZSA-N 1 2 361.398 0.677 10 10 FCCELO COc1ccc(N2CC[C@H](NC(=O)C(=O)NCCCn3cc[nH+]c3)C2)cc1 ZINC000826604628 1210934537 /nfs/dbraw/zinc/93/45/37/1210934537.db2.gz RDTBIJJPKJDHHR-HNNXBMFYSA-N 1 2 371.441 0.793 10 10 FCCELO O=C(C(=O)N1CC[NH+](C[C@H]2CCCO2)CC1)N1Cc2cccc(O)c2C1 ZINC001331930801 1266305368 /nfs/dbraw/zinc/30/53/68/1266305368.db2.gz ZPRKKEJCCSAXMF-OAHLLOKOSA-N 1 2 359.426 0.558 10 10 FCCELO C[C@@H]1C[N@H+](Cc2ccc(N3CCOCC3)cc2)CCN1S(C)(=O)=O ZINC000827271884 669552757 /nfs/dbraw/zinc/55/27/57/669552757.db2.gz VXADUOYHWLSPDM-OAHLLOKOSA-N 1 2 353.488 0.989 10 10 FCCELO C[C@@H]1C[N@@H+](Cc2ccc(N3CCOCC3)cc2)CCN1S(C)(=O)=O ZINC000827271884 669552765 /nfs/dbraw/zinc/55/27/65/669552765.db2.gz VXADUOYHWLSPDM-OAHLLOKOSA-N 1 2 353.488 0.989 10 10 FCCELO O=C([C@@H]1CC(=O)N(CC[NH+]2CCOCC2)C1)N1Cc2cccc(O)c2C1 ZINC000871200923 1210135159 /nfs/dbraw/zinc/13/51/59/1210135159.db2.gz NGFWKNBRUVWUJN-OAHLLOKOSA-N 1 2 359.426 0.415 10 10 FCCELO CC1(C(N)=O)C[NH+](CC(=O)NCc2ccc(N3CCOCC3)c(F)c2)C1 ZINC000829052350 1222427337 /nfs/dbraw/zinc/42/73/37/1222427337.db2.gz YUZOVDRZECYPMS-UHFFFAOYSA-N 1 2 364.421 0.086 10 10 FCCELO O=C1NCCn2c(C[NH2+]Cc3ccc(Br)cc3O)nnc21 ZINC001332021039 873339169 /nfs/dbraw/zinc/33/91/69/873339169.db2.gz GXFSDDNHSHBODA-UHFFFAOYSA-N 1 2 352.192 0.779 10 10 FCCELO CCOC(=O)c1cnn2c1[nH]c(C[N@@H+]1CCCC[C@]1(C)C(N)=O)cc2=O ZINC000371830504 489515736 /nfs/dbraw/zinc/51/57/36/489515736.db2.gz ZTYWESGTLDCLBH-QGZVFWFLSA-N 1 2 361.402 0.842 10 10 FCCELO CCOC(=O)c1cnn2c1[nH]c(C[N@H+]1CCCC[C@]1(C)C(N)=O)cc2=O ZINC000371830504 489515738 /nfs/dbraw/zinc/51/57/38/489515738.db2.gz ZTYWESGTLDCLBH-QGZVFWFLSA-N 1 2 361.402 0.842 10 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JQKLSEGUTLEKAV-SFHVURJKSA-N 1 2 362.474 0.995 10 10 FCCELO COc1ccc(N2CC[NH+](CCNC(=O)CCc3nn[nH]n3)CC2)cc1 ZINC000865034264 1209969547 /nfs/dbraw/zinc/96/95/47/1209969547.db2.gz PJDSZWCNIVSEOQ-UHFFFAOYSA-N 1 2 359.434 0.079 10 10 FCCELO COC(=O)c1c(C[N@@H+]2CC[C@H](S(N)(=O)=O)C2)c2cc(F)ccc2n1C ZINC000894535388 664970459 /nfs/dbraw/zinc/97/04/59/664970459.db2.gz ZRSZPHCCONXWRL-NSHDSACASA-N 1 2 369.418 0.967 10 10 FCCELO COC(=O)c1c(C[N@H+]2CC[C@H](S(N)(=O)=O)C2)c2cc(F)ccc2n1C ZINC000894535388 664970460 /nfs/dbraw/zinc/97/04/60/664970460.db2.gz ZRSZPHCCONXWRL-NSHDSACASA-N 1 2 369.418 0.967 10 10 FCCELO O=C(NCc1c(O)cccc1F)[C@@H]1CC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000928710325 1190690201 /nfs/dbraw/zinc/69/02/01/1190690201.db2.gz BHPORSDHBLAVIC-CYBMUJFWSA-N 1 2 365.405 0.328 10 10 FCCELO COc1ccc(N2CC[NH+](CCNC(=O)c3cn(C)ccc3=O)CC2)cc1 ZINC000930940356 1211729281 /nfs/dbraw/zinc/72/92/81/1211729281.db2.gz DWHWBZJRCORYBQ-UHFFFAOYSA-N 1 2 370.453 0.946 10 10 FCCELO CC(=O)N1CCN(c2ccc(OC[C@H](O)C[NH+]3CCOCC3)cc2)CC1 ZINC000755304321 1220135448 /nfs/dbraw/zinc/13/54/48/1220135448.db2.gz NTGNHHRUTMKUMJ-GOSISDBHSA-N 1 2 363.458 0.427 10 10 FCCELO CN(C)c1ccc(/C=C/C[NH+]2CCN(C(=O)Cn3cnnn3)CC2)cc1 ZINC000835053972 1222596474 /nfs/dbraw/zinc/59/64/74/1222596474.db2.gz QOGQXZHXQKWXFL-ONEGZZNKSA-N 1 2 355.446 0.597 10 10 FCCELO Nc1ccc(CCNC(=O)C(=O)N2CCCC[C@H]2C[NH+]2CCOCC2)cc1 ZINC000842238172 1222843633 /nfs/dbraw/zinc/84/36/33/1222843633.db2.gz JPDZVOBIYXCQLM-SFHVURJKSA-N 1 2 374.485 0.641 10 10 FCCELO COc1ccc(N2CC[NH+](CCNC(=O)C(=O)NC[C@@H]3C[C@@H]3C)CC2)cc1 ZINC001321888189 1264089539 /nfs/dbraw/zinc/08/95/39/1264089539.db2.gz YIAWSNJBYKDCKC-HOTGVXAUSA-N 1 2 374.485 0.706 10 10 FCCELO CN(C)c1ccc(CN(C)C(=O)C[N@@H+]2CC[C@H](NS(C)(=O)=O)C2)cc1 ZINC000172021648 529779867 /nfs/dbraw/zinc/77/98/67/529779867.db2.gz DYGFBEYLCXNRRU-HNNXBMFYSA-N 1 2 368.503 0.335 10 10 FCCELO CN(C)c1ccc(CN(C)C(=O)C[N@H+]2CC[C@H](NS(C)(=O)=O)C2)cc1 ZINC000172021648 529779868 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