smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CNC(=O)C[NH+]1CCC(NC(=O)c2cccc(C)c2[N+](=O)[O-])CC1 ZINC000040511042 436267590 /nfs/dbraw/zinc/26/75/90/436267590.db2.gz GFRXTABSFFBYMF-UHFFFAOYSA-N 1 1 334.376 0.843 50 5 ECBAMO CNC(=O)C[NH+]1CCC(NC(=O)Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000025228043 436147297 /nfs/dbraw/zinc/14/72/97/436147297.db2.gz PLUUEFWOQNPVNK-UHFFFAOYSA-N 1 1 334.376 0.464 50 5 ECBAMO C[N@H+]1CCC[C@H]1C(=O)N1CCN(c2ncc([N+](=O)[O-])s2)CC1 ZINC000192494681 437678574 /nfs/dbraw/zinc/67/85/74/437678574.db2.gz MDZGMDMUHUAKMF-JTQLQIEISA-N 1 1 325.394 0.794 50 5 ECBAMO Cc1nn(CC(=O)NCCC[NH+]2CCOCC2)c(C)c1[N+](=O)[O-] ZINC000019913577 202026647 /nfs/dbraw/zinc/02/66/47/202026647.db2.gz OFAXEKAGZRTWET-UHFFFAOYSA-N 1 1 325.369 0.247 50 5 ECBAMO CS(=O)(=O)N1CCC[N@H+](CCOc2ccc([N+](=O)[O-])cc2)CC1 ZINC000195196667 165077265 /nfs/dbraw/zinc/07/72/65/165077265.db2.gz PIQYRRDBLFLKHO-UHFFFAOYSA-N 1 1 343.405 0.941 50 5 ECBAMO CS(=O)(=O)N1CCC[N@@H+](CCOc2ccc([N+](=O)[O-])cc2)CC1 ZINC000195196667 165077267 /nfs/dbraw/zinc/07/72/67/165077267.db2.gz PIQYRRDBLFLKHO-UHFFFAOYSA-N 1 1 343.405 0.941 50 5 ECBAMO CN(C[C@@H](O)C[NH+]1CCN(C)CC1)c1nc2ccccn2c1[N+](=O)[O-] ZINC000069900684 435975090 /nfs/dbraw/zinc/97/50/90/435975090.db2.gz IUOPCUSJINMKBO-CYBMUJFWSA-N 1 1 348.407 0.287 50 5 ECBAMO C[N@@H+]1CCN(CC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)C[C@@H]1CO ZINC000585136916 439633684 /nfs/dbraw/zinc/63/36/84/439633684.db2.gz YMJUUCLXVDHSGV-LLVKDONJSA-N 1 1 342.783 0.795 50 5 ECBAMO C[N@H+]1CCN(CC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)C[C@@H]1CO ZINC000585136916 439633686 /nfs/dbraw/zinc/63/36/86/439633686.db2.gz YMJUUCLXVDHSGV-LLVKDONJSA-N 1 1 342.783 0.795 50 5 ECBAMO C[C@@H](CO)[NH+]1CCN(c2nc3ccccn3c(=O)c2[N+](=O)[O-])CC1 ZINC000072272279 274228397 /nfs/dbraw/zinc/22/83/97/274228397.db2.gz GTCPWFCEQAXSOB-NSHDSACASA-N 1 1 333.348 0.106 50 5 ECBAMO O=[N+]([O-])c1c2nonc2c(Cl)cc1N1CC[NH+](CCO)CC1 ZINC000019999392 534974571 /nfs/dbraw/zinc/97/45/71/534974571.db2.gz NHCTVMQDMRENFZ-UHFFFAOYSA-N 1 1 327.728 0.899 50 5 ECBAMO CC[NH+]1CCN(c2nc(NCCOC)nc(N)c2[N+](=O)[O-])CC1 ZINC000005099928 435984907 /nfs/dbraw/zinc/98/49/07/435984907.db2.gz AXDBGMKOVKMLAN-UHFFFAOYSA-N 1 1 325.373 0.167 50 5 ECBAMO COCC[N@@H+]1CCC[C@H]1CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000058430480 436626208 /nfs/dbraw/zinc/62/62/08/436626208.db2.gz KXAWPDBBQRWSKO-ZDUSSCGKSA-N 1 1 343.405 0.984 50 5 ECBAMO COCC[N@H+]1CCC[C@H]1CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000058430480 436626209 /nfs/dbraw/zinc/62/62/09/436626209.db2.gz KXAWPDBBQRWSKO-ZDUSSCGKSA-N 1 1 343.405 0.984 50 5 ECBAMO O=C(C[N@@H+]1CCC[C@@H](O)C1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000024166923 135731716 /nfs/dbraw/zinc/73/17/16/135731716.db2.gz PQORVTDWVNOXRB-MRXNPFEDSA-N 1 1 348.403 0.700 50 5 ECBAMO Cn1cnc([N+](=O)[O-])c1NC[C@@H]([C@@H]1CCOC1)[NH+]1CCOCC1 ZINC000024204424 436132182 /nfs/dbraw/zinc/13/21/82/436132182.db2.gz WJZRRKBOQUYPFY-NEPJUHHUSA-N 1 1 325.369 0.478 50 5 ECBAMO C[N@H+]1CC[C@H]2CN(c3ccc(S(N)(=O)=O)cc3[N+](=O)[O-])C[C@H]2C1 ZINC000952991684 612140897 /nfs/dbraw/zinc/14/08/97/612140897.db2.gz IGJMFJUCNNWVFU-WDEREUQCSA-N 1 1 340.405 0.630 50 5 ECBAMO NS(=O)(=O)c1cc([N+](=O)[O-])cc(N2CC[N@H+]3CCCC[C@@H]3C2)c1 ZINC000089764418 436415326 /nfs/dbraw/zinc/41/53/26/436415326.db2.gz GCVVRMFLNUTDGY-LLVKDONJSA-N 1 1 340.405 0.917 50 5 ECBAMO CC1CCN(c2nc(N3CC[NH+](C)CC3)nc(N)c2[N+](=O)[O-])CC1 ZINC000005100648 435982647 /nfs/dbraw/zinc/98/26/47/435982647.db2.gz SOMKFQSYRDKSDF-UHFFFAOYSA-N 1 1 335.412 0.955 50 5 ECBAMO C[NH+]1CCN(c2ccc(C(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1 ZINC000004499354 282966895 /nfs/dbraw/zinc/96/68/95/282966895.db2.gz VCOFBRHLJCDKCS-UHFFFAOYSA-N 1 1 334.376 0.819 50 5 ECBAMO Cn1cc[nH+]c1N1CCC(Nc2ncc([N+](=O)[O-])cc2C(N)=O)CC1 ZINC000253432899 436845587 /nfs/dbraw/zinc/84/55/87/436845587.db2.gz PNFJMFFHAUWWRV-UHFFFAOYSA-N 1 1 345.363 0.903 50 5 ECBAMO C[NH+]1CCN(c2nc(NC[C@H]3CCCO3)nc(N)c2[N+](=O)[O-])CC1 ZINC000005028962 435982101 /nfs/dbraw/zinc/98/21/01/435982101.db2.gz QQDFKYDWWQTPHU-SNVBAGLBSA-N 1 1 337.384 0.310 50 5 ECBAMO Cn1cnc([N+](=O)[O-])c1N1CCC[N@H+](CC(=O)N2CCCC2)CC1 ZINC000026705651 436165982 /nfs/dbraw/zinc/16/59/82/436165982.db2.gz BCAQMVSDBGETAA-UHFFFAOYSA-N 1 1 336.396 0.463 50 5 ECBAMO Cn1cnc([N+](=O)[O-])c1N1CCC[N@@H+](CC(=O)N2CCCC2)CC1 ZINC000026705651 436165986 /nfs/dbraw/zinc/16/59/86/436165986.db2.gz BCAQMVSDBGETAA-UHFFFAOYSA-N 1 1 336.396 0.463 50 5 ECBAMO COCC[N@@H+]1CCC[C@@H]1CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000058430478 436626179 /nfs/dbraw/zinc/62/61/79/436626179.db2.gz KXAWPDBBQRWSKO-CYBMUJFWSA-N 1 1 343.405 0.984 50 5 ECBAMO COCC[N@H+]1CCC[C@@H]1CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000058430478 436626181 /nfs/dbraw/zinc/62/61/81/436626181.db2.gz KXAWPDBBQRWSKO-CYBMUJFWSA-N 1 1 343.405 0.984 50 5 ECBAMO C[N@H+]1CCC[C@@H]1C(=O)N1CCN(c2ncc([N+](=O)[O-])s2)CC1 ZINC000192494666 437677051 /nfs/dbraw/zinc/67/70/51/437677051.db2.gz MDZGMDMUHUAKMF-SNVBAGLBSA-N 1 1 325.394 0.794 50 5 ECBAMO C[N@@H+]1CCN(CC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)C[C@H]1CO ZINC000585136917 439633605 /nfs/dbraw/zinc/63/36/05/439633605.db2.gz YMJUUCLXVDHSGV-NSHDSACASA-N 1 1 342.783 0.795 50 5 ECBAMO C[N@H+]1CCN(CC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)C[C@H]1CO ZINC000585136917 439633608 /nfs/dbraw/zinc/63/36/08/439633608.db2.gz YMJUUCLXVDHSGV-NSHDSACASA-N 1 1 342.783 0.795 50 5 ECBAMO C[NH+]1CCN(c2nc(N)c([N+](=O)[O-])c(NC[C@H]3CCCO3)n2)CC1 ZINC000005025554 435983289 /nfs/dbraw/zinc/98/32/89/435983289.db2.gz OWNQGSLKEXJXIL-SNVBAGLBSA-N 1 1 337.384 0.310 50 5 ECBAMO Cn1cnc([N+](=O)[O-])c1NC[C@H]([C@@H]1CCOC1)[NH+]1CCOCC1 ZINC000024204429 436131139 /nfs/dbraw/zinc/13/11/39/436131139.db2.gz WJZRRKBOQUYPFY-VXGBXAGGSA-N 1 1 325.369 0.478 50 5 ECBAMO C[NH+]1CCN(C(=O)[C@@H]2CCCN(c3ccc([N+](=O)[O-])cn3)C2)CC1 ZINC000020649855 135722113 /nfs/dbraw/zinc/72/21/13/135722113.db2.gz LINGNFOCAHWGEU-CYBMUJFWSA-N 1 1 333.392 0.980 50 5 ECBAMO Cn1c(=O)c([N+](=O)[O-])c(N2CC[NH+](CCO)CC2)c2ccccc21 ZINC000019808434 274885850 /nfs/dbraw/zinc/88/58/50/274885850.db2.gz GGTKUXXRVLZOPU-UHFFFAOYSA-N 1 1 332.360 0.561 50 5 ECBAMO C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2C(=O)N2CCOCC2)CC1 ZINC000004188590 435978300 /nfs/dbraw/zinc/97/83/00/435978300.db2.gz SQHUXNWLXJAZGU-UHFFFAOYSA-N 1 1 334.376 0.819 50 5 ECBAMO COc1cc(C(=O)NCCC[NH+]2CCN(C)CC2)ccc1[N+](=O)[O-] ZINC000078498231 217063612 /nfs/dbraw/zinc/06/36/12/217063612.db2.gz HFAKAFQNYCEWLC-UHFFFAOYSA-N 1 1 336.392 0.971 50 5 ECBAMO COC[C@H](C)[NH+]1CCN(c2nc3ccccn3c(=O)c2[N+](=O)[O-])CC1 ZINC000069455401 274048139 /nfs/dbraw/zinc/04/81/39/274048139.db2.gz DUFYLXJDZDLZLR-LBPRGKRZSA-N 1 1 347.375 0.760 50 5 ECBAMO C[NH+]1CCN(C(=O)C2CCN(c3ccc([N+](=O)[O-])cn3)CC2)CC1 ZINC000020648877 436112328 /nfs/dbraw/zinc/11/23/28/436112328.db2.gz HXGUDXGQMHXYOW-UHFFFAOYSA-N 1 1 333.392 0.980 50 5 ECBAMO CCN=C1NC2=[NH+]C(=Cc3ccc([N+](=O)[O-])o3)NN2C(=NCC)N1 ZINC000048554447 436454327 /nfs/dbraw/zinc/45/43/27/436454327.db2.gz VTBPABZBWIEUQV-CLFYSBASSA-N 1 1 332.324 0.607 50 5 ECBAMO NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N1CC[N@@H+]2CCCC[C@H]2C1 ZINC000252477451 436831941 /nfs/dbraw/zinc/83/19/41/436831941.db2.gz OEDVHSSHJJNOTL-LBPRGKRZSA-N 1 1 340.405 0.917 50 5 ECBAMO NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N1CC[N@H+]2CCCC[C@H]2C1 ZINC000252477451 436831944 /nfs/dbraw/zinc/83/19/44/436831944.db2.gz OEDVHSSHJJNOTL-LBPRGKRZSA-N 1 1 340.405 0.917 50 5 ECBAMO Cc1[nH]nc(SCC(=O)NCCC[NH+]2CCOCC2)c1[N+](=O)[O-] ZINC000020137802 202034248 /nfs/dbraw/zinc/03/42/48/202034248.db2.gz GZOQRMZZESNCTB-UHFFFAOYSA-N 1 1 343.409 0.557 50 5 ECBAMO CN(C[C@@H](O)C[NH+]1CCN(C)CC1)c1ncc([N+](=O)[O-])cc1Cl ZINC000096412883 436532169 /nfs/dbraw/zinc/53/21/69/436532169.db2.gz OQLKFARANDKJOK-GFCCVEGCSA-N 1 1 343.815 0.688 50 5 ECBAMO CN1CC[N@@H+](C)C[C@H]1CNC(=O)NCCc1cccc([N+](=O)[O-])c1 ZINC000095442708 436495160 /nfs/dbraw/zinc/49/51/60/436495160.db2.gz JVRSOESMXUTCLR-OAHLLOKOSA-N 1 1 335.408 0.682 50 5 ECBAMO C[NH+]1CCN(c2nc(NC[C@@H]3CCCO3)nc(N)c2[N+](=O)[O-])CC1 ZINC000005028957 273900920 /nfs/dbraw/zinc/90/09/20/273900920.db2.gz QQDFKYDWWQTPHU-JTQLQIEISA-N 1 1 337.384 0.310 50 5 ECBAMO O=[N+]([O-])c1ccc(N2CC[NH+](CCO)CC2)cc1SCCO ZINC000019818149 436106854 /nfs/dbraw/zinc/10/68/54/436106854.db2.gz WWCDDOHHXWPJNK-UHFFFAOYSA-N 1 1 327.406 0.794 50 5 ECBAMO C[N@H+]1CC[C@H]2CN(c3ccc(S(N)(=O)=O)cc3[N+](=O)[O-])C[C@@H]2C1 ZINC000952991683 612140746 /nfs/dbraw/zinc/14/07/46/612140746.db2.gz IGJMFJUCNNWVFU-QWRGUYRKSA-N 1 1 340.405 0.630 50 5 ECBAMO CN(C[C@H](O)C[NH+]1CCN(C)CC1)c1nc2ccccn2c1[N+](=O)[O-] ZINC000069900686 435975459 /nfs/dbraw/zinc/97/54/59/435975459.db2.gz IUOPCUSJINMKBO-ZDUSSCGKSA-N 1 1 348.407 0.287 50 5 ECBAMO C[NH+]1CCN(c2nc(NCc3ccco3)nc(N)c2[N+](=O)[O-])CC1 ZINC000004306013 435978146 /nfs/dbraw/zinc/97/81/46/435978146.db2.gz PQLKLZBORRMNKP-UHFFFAOYSA-N 1 1 333.352 0.924 50 5 ECBAMO COc1cc(CN2CC[NH+](CCO)CC2)c([N+](=O)[O-])cc1OC ZINC000095788056 436499992 /nfs/dbraw/zinc/49/99/92/436499992.db2.gz QKCUXLMHWUHPOX-UHFFFAOYSA-N 1 1 325.365 0.722 50 5 ECBAMO C[N@H+]1CC[C@@H]2CN(c3ccc(S(N)(=O)=O)cc3[N+](=O)[O-])C[C@H]2C1 ZINC000952991666 612140692 /nfs/dbraw/zinc/14/06/92/612140692.db2.gz IGJMFJUCNNWVFU-GHMZBOCLSA-N 1 1 340.405 0.630 50 5 ECBAMO Cn1cnc([N+](=O)[O-])c1NC[C@H]([C@H]1CCOC1)[NH+]1CCOCC1 ZINC000024204439 202113540 /nfs/dbraw/zinc/11/35/40/202113540.db2.gz WJZRRKBOQUYPFY-NWDGAFQWSA-N 1 1 325.369 0.478 50 5 ECBAMO CC1CCN(c2nc(N)c([N+](=O)[O-])c(N3CC[NH+](C)CC3)n2)CC1 ZINC000005030059 275942647 /nfs/dbraw/zinc/94/26/47/275942647.db2.gz JPJDNTMMUIHAAD-UHFFFAOYSA-N 1 1 335.412 0.955 50 5 ECBAMO O=[N+]([O-])c1cccc(-c2noc(CN3CC[NH+](CCO)CC3)n2)c1 ZINC000048341305 436450498 /nfs/dbraw/zinc/45/04/98/436450498.db2.gz RAONJSBAMOUGFP-UHFFFAOYSA-N 1 1 333.348 0.755 50 5 ECBAMO Cc1c([N+](=O)[O-])cnn1CCC(=O)NCCC[NH+]1CCOCC1 ZINC000022239240 301014887 /nfs/dbraw/zinc/01/48/87/301014887.db2.gz QYFQGOZTDQDAJU-UHFFFAOYSA-N 1 1 325.369 0.328 50 5 ECBAMO C[C@H]1CCCN(c2nc(N3CC[NH+](C)CC3)nc(N)c2[N+](=O)[O-])C1 ZINC000005249644 435985607 /nfs/dbraw/zinc/98/56/07/435985607.db2.gz KRFCTMHXLYYXJY-NSHDSACASA-N 1 1 335.412 0.955 50 5 ECBAMO O=C(NCCC[NH+]1CCOCC1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000019721082 212058806 /nfs/dbraw/zinc/05/88/06/212058806.db2.gz FZCKWSJUOILXJQ-UHFFFAOYSA-N 1 1 338.320 0.955 50 5 ECBAMO CN(C[C@H](O)C[NH+]1CCN(C)CC1)c1ncc([N+](=O)[O-])cc1Cl ZINC000096412884 436533065 /nfs/dbraw/zinc/53/30/65/436533065.db2.gz OQLKFARANDKJOK-LBPRGKRZSA-N 1 1 343.815 0.688 50 5 ECBAMO COC[C@@H](C)[NH+]1CCN(c2nc3ccccn3c(=O)c2[N+](=O)[O-])CC1 ZINC000069455403 274042148 /nfs/dbraw/zinc/04/21/48/274042148.db2.gz DUFYLXJDZDLZLR-GFCCVEGCSA-N 1 1 347.375 0.760 50 5 ECBAMO C[NH+]1CCN(C(=O)[C@H]2CCCN(c3ccc([N+](=O)[O-])cn3)C2)CC1 ZINC000020649857 436111546 /nfs/dbraw/zinc/11/15/46/436111546.db2.gz LINGNFOCAHWGEU-ZDUSSCGKSA-N 1 1 333.392 0.980 50 5 ECBAMO Cn1cnc([N+](=O)[O-])c1NC[C@@H]([C@H]1CCOC1)[NH+]1CCOCC1 ZINC000024204434 436132960 /nfs/dbraw/zinc/13/29/60/436132960.db2.gz WJZRRKBOQUYPFY-RYUDHWBXSA-N 1 1 325.369 0.478 50 5 ECBAMO O=C(Cc1ccc([N+](=O)[O-])cc1Cl)N1CC[NH+](CCO)CC1 ZINC000087083740 436396664 /nfs/dbraw/zinc/39/66/64/436396664.db2.gz SXVQTYPINJGXRT-UHFFFAOYSA-N 1 1 327.768 0.927 50 5 ECBAMO COCCCNc1nc(N)c([N+](=O)[O-])c(N2CC[NH+](C)CC2)n1 ZINC000005178142 435986143 /nfs/dbraw/zinc/98/61/43/435986143.db2.gz VUXPLUDJCIJFBP-UHFFFAOYSA-N 1 1 325.373 0.167 50 5 ECBAMO C[C@@H]1CCCN(c2nc(N3CC[NH+](C)CC3)nc(N)c2[N+](=O)[O-])C1 ZINC000005249643 278485660 /nfs/dbraw/zinc/48/56/60/278485660.db2.gz KRFCTMHXLYYXJY-LLVKDONJSA-N 1 1 335.412 0.955 50 5 ECBAMO C[NH+]1CCN(c2nc(N)c([N+](=O)[O-])c(NCc3ccco3)n2)CC1 ZINC000005091381 435983064 /nfs/dbraw/zinc/98/30/64/435983064.db2.gz RNQKAYYILLFZNK-UHFFFAOYSA-N 1 1 333.352 0.924 50 5 ECBAMO O=C(C[NH+]1CCC(O)CC1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000025399334 436151069 /nfs/dbraw/zinc/15/10/69/436151069.db2.gz BDWXISAHXRVOAG-UHFFFAOYSA-N 1 1 348.403 0.700 50 5 ECBAMO O=C(NCCC[NH+]1CCOCC1)C(=O)Nc1ccccc1[N+](=O)[O-] ZINC000023006474 212342156 /nfs/dbraw/zinc/34/21/56/212342156.db2.gz XULIVBKTIHOQLN-UHFFFAOYSA-N 1 1 336.348 0.372 50 5 ECBAMO O=C(Cn1cc([N+](=O)[O-])cn1)NCC[N@H+]1CCc2ccccc2C1 ZINC000030317322 436215413 /nfs/dbraw/zinc/21/54/13/436215413.db2.gz SWQDAFSMJPJSGA-UHFFFAOYSA-N 1 1 329.360 0.966 50 5 ECBAMO Cc1nn(CCC(=O)NCCC[NH+]2CCOCC2)c(C)c1[N+](=O)[O-] ZINC000020028526 302805417 /nfs/dbraw/zinc/80/54/17/302805417.db2.gz CRXOCXKWEODPRP-UHFFFAOYSA-N 1 1 339.396 0.637 50 5 ECBAMO O=C(NCCC[NH+]1CCOCC1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000019798036 212069894 /nfs/dbraw/zinc/06/98/94/212069894.db2.gz SDZVYGFKAVRKEX-UHFFFAOYSA-N 1 1 338.320 0.955 50 5 ECBAMO NS(=O)(=O)c1cc([N+](=O)[O-])cc(N2CC[N@H+]3CCCC[C@H]3C2)c1 ZINC000252511377 436835893 /nfs/dbraw/zinc/83/58/93/436835893.db2.gz GCVVRMFLNUTDGY-NSHDSACASA-N 1 1 340.405 0.917 50 5 ECBAMO NC(=O)c1ccc(N2CC[NH+](CCn3cc([N+](=O)[O-])cn3)CC2)cc1 ZINC000078972698 217161908 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