smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Nc1[nH]nc2ncc3cc4ccccc4nc3c12 ZINC000095393616 384374264 /nfs/dbraw/zinc/37/42/64/384374264.db2.gz QGZFKVBYBREHFD-UHFFFAOYSA-N 0 1 235.250 2.242 50 5 BEBAMN Cc1n[nH]c(Nc2ccccc2)c1[N+](=O)[O-] ZINC000006681142 360586954 /nfs/dbraw/zinc/58/69/54/360586954.db2.gz BIJGVWVFZFFYII-UHFFFAOYSA-N 0 1 218.216 2.370 50 5 BEBAMN COC(=O)c1cc2ccccc2c([N+](=O)[O-])c1O ZINC000000314253 384042231 /nfs/dbraw/zinc/04/22/31/384042231.db2.gz SMEAMGOZNIOEDU-UHFFFAOYSA-N 0 1 247.206 2.240 50 5 BEBAMN O=[N+]([O-])c1ccc2c(O)cc([N+](=O)[O-])cc2c1 ZINC000068675213 388714958 /nfs/dbraw/zinc/71/49/58/388714958.db2.gz OQPOALPVLHLVLH-UHFFFAOYSA-N 0 1 234.167 2.362 50 5 BEBAMN CC(=N)CC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000004738208 344151374 /nfs/dbraw/zinc/15/13/74/344151374.db2.gz WUFMINDEDUWDAX-UHFFFAOYSA-N 0 1 206.201 2.207 50 5 BEBAMN CCN(CC)Cc1cc([N+](=O)[O-])ccc1OC ZINC000003106194 346555720 /nfs/dbraw/zinc/55/57/20/346555720.db2.gz DULLEXPLYIAHDR-UHFFFAOYSA-N 0 1 238.287 2.445 50 5 BEBAMN O=[N+]([O-])c1ccc(O)cc1/C=C\c1ccncn1 ZINC000346924422 357172046 /nfs/dbraw/zinc/17/20/46/357172046.db2.gz OFAOXPBXCRWOPV-UPHRSURJSA-N 0 1 243.222 2.261 50 5 BEBAMN CCCC(=O)Nc1ccc([N+](=O)[O-])cc1O ZINC000009190507 370417707 /nfs/dbraw/zinc/41/77/07/370417707.db2.gz YPKOXFIOZTVYDT-UHFFFAOYSA-N 0 1 224.216 2.039 50 5 BEBAMN Nc1cc([N+](=O)[O-])c(O)c2ccccc12 ZINC000019801365 371191075 /nfs/dbraw/zinc/19/10/75/371191075.db2.gz ANBUBGFZWBEEMR-UHFFFAOYSA-N 0 1 204.185 2.036 50 5 BEBAMN CC(C)(C)OC(=O)c1cc([N+](=O)[O-])ccc1O ZINC000038418146 372582621 /nfs/dbraw/zinc/58/26/21/372582621.db2.gz RAYDAZNGWRHBJP-UHFFFAOYSA-N 0 1 239.227 2.256 50 5 BEBAMN O=[N+]([O-])c1ccc(N2CCCCC2)cc1O ZINC000019851475 132327791 /nfs/dbraw/zinc/32/77/91/132327791.db2.gz DDKAQSBPHIORAR-UHFFFAOYSA-N 0 1 222.244 2.291 50 5 BEBAMN Cc1cc(Br)c(O)cc1[N+](=O)[O-] ZINC000034175002 346215644 /nfs/dbraw/zinc/21/56/44/346215644.db2.gz UNDCYNWWVCTFES-UHFFFAOYSA-N 0 1 232.033 2.371 50 5 BEBAMN CCNCc1c(Cl)cccc1[N+](=O)[O-] ZINC000082582684 170124729 /nfs/dbraw/zinc/12/47/29/170124729.db2.gz GYMAJCHBEYGNAE-UHFFFAOYSA-N 0 1 214.652 2.358 50 5 BEBAMN O=[N+]([O-])c1cc(Br)cc2[nH]ncc21 ZINC000014983000 350225669 /nfs/dbraw/zinc/22/56/69/350225669.db2.gz AHEMYGJJCOXPSP-UHFFFAOYSA-N 0 1 242.032 2.234 50 5 BEBAMN O=[N+]([O-])c1cc(O)cc(Br)c1 ZINC000019801529 371190247 /nfs/dbraw/zinc/19/02/47/371190247.db2.gz VJQGLUHOAIZTNK-UHFFFAOYSA-N 0 1 218.006 2.063 50 5 BEBAMN O=[N+]([O-])c1cccnc1N1CCc2cnccc21 ZINC000072313957 384438589 /nfs/dbraw/zinc/43/85/89/384438589.db2.gz QQWRDXXIJBKTJT-UHFFFAOYSA-N 0 1 242.238 2.079 50 5 BEBAMN COc1ccc(Nc2[nH]nc(C)c2[N+](=O)[O-])cc1 ZINC000008972857 175155901 /nfs/dbraw/zinc/15/59/01/175155901.db2.gz OHAPQWWWLIQUPZ-UHFFFAOYSA-N 0 1 248.242 2.379 50 5 BEBAMN COc1cccc(Nc2[nH]nc(C)c2[N+](=O)[O-])c1 ZINC000004718368 175280892 /nfs/dbraw/zinc/28/08/92/175280892.db2.gz AWRJLECYVNHZPW-UHFFFAOYSA-N 0 1 248.242 2.379 50 5 BEBAMN CN(C)C=CC(=C[N+](=O)[O-])Nc1ccccc1 ZINC000105835230 487756190 /nfs/dbraw/zinc/75/61/90/487756190.db2.gz OOMZHGOGQBEHAT-LVQHWDRTSA-N 0 1 233.271 2.292 50 5 BEBAMN O=[N+]([O-])c1[nH]cnc1NC1CCCCC1 ZINC000004468968 188336797 /nfs/dbraw/zinc/33/67/97/188336797.db2.gz KNHWHIMTNJPFPE-UHFFFAOYSA-N 0 1 210.237 2.063 50 5 BEBAMN O=[N+]([O-])c1ccc2n[nH]c(Br)c2c1 ZINC000008729914 372861682 /nfs/dbraw/zinc/86/16/82/372861682.db2.gz SYTGRKBQTUKOAI-UHFFFAOYSA-N 0 1 242.032 2.234 50 5 BEBAMN O=Cc1ccc(-c2ccc([N+](=O)[O-])cc2O)o1 ZINC000098063952 182865047 /nfs/dbraw/zinc/86/50/47/182865047.db2.gz CNPJMCSIMPSNCV-UHFFFAOYSA-N 0 1 233.179 2.373 50 5 BEBAMN CCc1cc(N)c2cc([N+](=O)[O-])ccc2n1 ZINC000095221002 388761497 /nfs/dbraw/zinc/76/14/97/388761497.db2.gz ZPLJJBCBWSWICA-UHFFFAOYSA-N 0 1 217.228 2.288 50 5 BEBAMN COC(=O)c1cc([N+](=O)[O-])c2ccccc2c1O ZINC000005042014 384407122 /nfs/dbraw/zinc/40/71/22/384407122.db2.gz BKJGTMMYYDMXBB-UHFFFAOYSA-N 0 1 247.206 2.240 50 5 BEBAMN CN(C)C=CC(=C[N+](=O)[O-])Nc1ccccc1 ZINC000105835231 487756110 /nfs/dbraw/zinc/75/61/10/487756110.db2.gz OOMZHGOGQBEHAT-ZLNDROGTSA-N 0 1 233.271 2.292 50 5 BEBAMN c1ccc2nc3cc4[nH]nnc4cc3nc2c1 ZINC000019790406 643047330 /nfs/dbraw/zinc/04/73/30/643047330.db2.gz CTTFAZWLYOYEEZ-UHFFFAOYSA-N 0 1 221.223 2.054 50 5 BEBAMN O=[N+]([O-])c1ccc(O)c(OC(F)(F)F)c1 ZINC000085476722 385197512 /nfs/dbraw/zinc/19/75/12/385197512.db2.gz KNEILGXGOBNKRE-UHFFFAOYSA-N 0 1 223.106 2.199 50 5 BEBAMN O=[N+]([O-])c1ccc(Br)c2c[nH]nc21 ZINC000044713416 343512746 /nfs/dbraw/zinc/51/27/46/343512746.db2.gz DUMLSJZUSWSCBY-UHFFFAOYSA-N 0 1 242.032 2.234 50 5 BEBAMN CCc1cc(CNc2ccccc2[N+](=O)[O-])n[nH]1 ZINC000071900465 171759210 /nfs/dbraw/zinc/75/92/10/171759210.db2.gz ABCZYQKXXLMCSS-UHFFFAOYSA-N 0 1 246.270 2.492 50 5 BEBAMN COc1ccccc1Nc1[nH]nc(C)c1[N+](=O)[O-] ZINC000003998420 175339659 /nfs/dbraw/zinc/33/96/59/175339659.db2.gz PQLOAZPFBIPYKM-UHFFFAOYSA-N 0 1 248.242 2.379 50 5 BEBAMN O=[N+]([O-])c1cc2n[nH]c(Cl)c2c(F)c1 ZINC000014983723 136208258 /nfs/dbraw/zinc/20/82/58/136208258.db2.gz HETKCEGRFLRGPE-UHFFFAOYSA-N 0 1 215.571 2.264 50 5 BEBAMN O=c1oc2cc(O)ccc2c2ccc(O)cc12 ZINC000013484727 384361597 /nfs/dbraw/zinc/36/15/97/384361597.db2.gz RIUPLDUFZCXCHM-UHFFFAOYSA-N 0 1 228.203 2.357 50 5 endogenous,in-man BEBAMN O=[N+]([O-])c1cccc(OC(F)(F)F)c1O ZINC000085476717 385195683 /nfs/dbraw/zinc/19/56/83/385195683.db2.gz UVLZLZHRZNVVGL-UHFFFAOYSA-N 0 1 223.106 2.199 50 5 BEBAMN Cc1nc2[nH]c(C(C)C)nc2cc1[N+](=O)[O-] ZINC000206583311 180114208 /nfs/dbraw/zinc/11/42/08/180114208.db2.gz GGIFKVNPWDZDDK-UHFFFAOYSA-N 0 1 220.232 2.298 50 5 BEBAMN CC(C)C[C@H](N)C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000006262888 188102886 /nfs/dbraw/zinc/10/28/86/188102886.db2.gz YWIZUYZCDDZPOD-NSHDSACASA-N 0 1 236.271 2.151 50 5 BEBAMN O=[N+]([O-])c1cc(Br)cc2c[nH]nc21 ZINC000001395179 353347936 /nfs/dbraw/zinc/34/79/36/353347936.db2.gz UBGVVAXTJXNHFX-UHFFFAOYSA-N 0 1 242.032 2.234 50 5 BEBAMN