smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(C(=O)C[N+]#N)cc(OC)c1OC ZINC000004723074 342751175 /nfs/dbraw/zinc/75/11/75/342751175.db2.gz IVHDSQGXPDWBED-UHFFFAOYSA-N 1 0 236.227 1.196 40 10 BDCBRO C/C=C/[C@H]1[NH2+]CCc2cc(O)c(O)cc21 ZINC000016137327 344290613 /nfs/dbraw/zinc/29/06/13/344290613.db2.gz YPVNAXBRRYUCCS-VMZHVLLKSA-N 1 0 205.257 1.861 40 10 BDCBRO CN(c1ccc2c(c1)OCO2)[C@H]1CC[NH2+]C1 ZINC000098181593 386227939 /nfs/dbraw/zinc/22/79/39/386227939.db2.gz SJRQJXDMDKNNLG-JTQLQIEISA-N 1 0 220.272 1.213 40 10 BDCBRO COc1ccc(N2CC[NH2+]CC2)c(C)c1 ZINC000013759256 386580689 /nfs/dbraw/zinc/58/06/89/386580689.db2.gz QACLELNFVSMAIZ-UHFFFAOYSA-N 1 0 206.289 1.413 40 10 BDCBRO CC[NH2+][C@@H](C)[C@H](O)c1ccc(O)c(O)c1 ZINC000001999313 170140703 /nfs/dbraw/zinc/14/07/03/170140703.db2.gz OHDICGSRVLBVLC-CPCISQLKSA-N 1 0 211.261 1.129 40 10 in-man BDCBRO C[NH+]1C[C@@H]2CN(c3ccc(N)cc3)C[C@H]2C1 ZINC000026895942 173190358 /nfs/dbraw/zinc/19/03/58/173190358.db2.gz BIKAXNVBMQFCNT-GHMZBOCLSA-N 1 0 217.316 1.267 40 10 BDCBRO CN(c1ccc2c(c1)OCO2)[C@@H]1CC[NH2+]C1 ZINC000098181592 386227089 /nfs/dbraw/zinc/22/70/89/386227089.db2.gz SJRQJXDMDKNNLG-SNVBAGLBSA-N 1 0 220.272 1.213 40 10 BDCBRO COc1cc2c(c(O)c1OC)C[NH2+]CC2 ZINC000003640247 175019745 /nfs/dbraw/zinc/01/97/45/175019745.db2.gz DVQVXTPSJBCBJI-UHFFFAOYSA-N 1 0 209.245 1.055 40 10 in-vitro BDCBRO CC(C)(C)[NH2+]CC(=O)c1ccc(O)c(O)c1 ZINC000033506239 343255845 /nfs/dbraw/zinc/25/58/45/343255845.db2.gz RNGOPMBKNLMANA-UHFFFAOYSA-N 1 0 223.272 1.669 40 10 in-vitro BDCBRO CCOc1ccc(N2CC[C@H]([NH3+])C2)cc1 ZINC000037240342 348280250 /nfs/dbraw/zinc/28/02/50/348280250.db2.gz HSGIHXNDBCNRKO-JTQLQIEISA-N 1 0 206.289 1.623 40 10 BDCBRO Cc1nn(C)cc1C[NH2+]Cc1ccc(O)cc1O ZINC000020352568 187939531 /nfs/dbraw/zinc/93/95/31/187939531.db2.gz HIEFHLQFKPHHRY-UHFFFAOYSA-N 1 0 247.298 1.430 40 10 BDCBRO NC1=[NH+][C@H](c2c(O)ccc3ccccc32)C=NN1 ZINC000005876153 181207590 /nfs/dbraw/zinc/20/75/90/181207590.db2.gz JMXZPEFPKWZSIO-JTQLQIEISA-N 1 0 240.266 1.700 40 10 BDCBRO Cn1cc(C[NH2+]Cc2ccc(O)cc2O)cn1 ZINC000020352566 357339853 /nfs/dbraw/zinc/33/98/53/357339853.db2.gz KXUBEDYAQASMDO-UHFFFAOYSA-N 1 0 233.271 1.121 40 10 BDCBRO C[N@H+]1C[C@H]2CN(c3ccc(N)cc3)C[C@H]2C1 ZINC000026895936 173200606 /nfs/dbraw/zinc/20/06/06/173200606.db2.gz BIKAXNVBMQFCNT-PHIMTYICSA-N 1 0 217.316 1.267 40 10 BDCBRO COc1ccc2c(c1O)[C@@H](C)[NH2+]C[C@H]2O ZINC000024717758 175222209 /nfs/dbraw/zinc/22/22/09/175222209.db2.gz OHAUTXAZGQEZHA-HTRCEHHLSA-N 1 0 209.245 1.098 40 10 BDCBRO Oc1ccc([C@H](O)[C@@H]2CCCC[NH2+]2)cc1O ZINC000001565246 183278651 /nfs/dbraw/zinc/27/86/51/183278651.db2.gz IYMMESGOJVNCKV-CABZTGNLSA-N 1 0 223.272 1.273 40 10 in-vitro BDCBRO Cc1nn(C)cc1C[NH2+]Cc1ccccc1O ZINC000020352494 387849509 /nfs/dbraw/zinc/84/95/09/387849509.db2.gz AKRFTGJJGBAHRF-UHFFFAOYSA-N 1 0 231.299 1.724 40 10 BDCBRO C[C@@H]1CN(c2ccc(N)cc2)C[C@@H](C)[NH2+]1 ZINC000019797658 132327335 /nfs/dbraw/zinc/32/73/35/132327335.db2.gz FPBFBURPCHKEKH-NXEZZACHSA-N 1 0 205.305 1.455 40 10 BDCBRO [NH3+]Cc1cc(Br)c([O-])c(C[NH3+])c1 ZINC000225722726 388842145 /nfs/dbraw/zinc/84/21/45/388842145.db2.gz OWJDAMBOJTUVMH-UHFFFAOYSA-N 1 0 231.093 1.072 40 10 BDCBRO C[C@H]1CN(c2ccc(N)cc2)C[C@H](C)[NH2+]1 ZINC000019797660 132327311 /nfs/dbraw/zinc/32/73/11/132327311.db2.gz FPBFBURPCHKEKH-UWVGGRQHSA-N 1 0 205.305 1.455 40 10 BDCBRO COc1cc(Br)cc(C[NH3+])c1O ZINC000039321066 411202884 /nfs/dbraw/zinc/20/28/84/411202884.db2.gz OVBQRCUNDISSHK-UHFFFAOYSA-N 1 0 232.077 1.622 40 10 BDCBRO C/C=C/[C@@H]1[NH2+]CCc2cc(O)c(O)cc21 ZINC000016137325 344290838 /nfs/dbraw/zinc/29/08/38/344290838.db2.gz YPVNAXBRRYUCCS-PBKGFPTLSA-N 1 0 205.257 1.861 40 10 BDCBRO Cn1ccc(C[NH2+]Cc2ccc(O)cc2O)n1 ZINC000020352562 357339691 /nfs/dbraw/zinc/33/96/91/357339691.db2.gz SVRQAPFFESZMJZ-UHFFFAOYSA-N 1 0 233.271 1.121 40 10 BDCBRO CC[C@@H](C)[NH2+]CC(=O)c1ccc(O)c(O)c1 ZINC000078914431 384474275 /nfs/dbraw/zinc/47/42/75/384474275.db2.gz YQKWKIDGEIMBEB-MRVPVSSYSA-N 1 0 223.272 1.669 40 10 BDCBRO COC(=O)C1CC[NH+](Cc2ccc(N)cc2)CC1 ZINC000080407205 386240052 /nfs/dbraw/zinc/24/00/52/386240052.db2.gz RRBAZMSPMXQSPR-UHFFFAOYSA-N 1 0 248.326 1.654 40 10 BDCBRO C[NH2+]C[C@@H](SC)c1ccc(O)c(O)c1 ZINC000003953964 173366853 /nfs/dbraw/zinc/36/68/53/173366853.db2.gz UJNDNLPDAZMWKI-SNVBAGLBSA-N 1 0 213.302 1.721 40 10 in-vitro BDCBRO CCOc1ccc(N2CC[C@@H]([NH3+])C2)cc1 ZINC000037240344 348280064 /nfs/dbraw/zinc/28/00/64/348280064.db2.gz HSGIHXNDBCNRKO-SNVBAGLBSA-N 1 0 206.289 1.623 40 10 BDCBRO Nc1ccc2c(ccn2Cc2ncc[nH]2)c1 ZINC000257197836 370682004 /nfs/dbraw/zinc/68/20/04/370682004.db2.gz KNDQGNASAITDKI-UHFFFAOYSA-N 1 0 212.256 1.995 40 10 BDCBRO CN(C)c1ccc(CN2CC[C@@H]([NH3+])C2)cc1 ZINC000050227789 387924674 /nfs/dbraw/zinc/92/46/74/387924674.db2.gz IBZNDVIRLXAXIZ-GFCCVEGCSA-N 1 0 219.332 1.286 40 10 BDCBRO CC[NH2+][C@@H](C)[C@@H](O)c1ccc(O)c(O)c1 ZINC000000000232 170141132 /nfs/dbraw/zinc/14/11/32/170141132.db2.gz OHDICGSRVLBVLC-WRWORJQWSA-N 1 0 211.261 1.129 40 10 in-man BDCBRO C[n+]1ccc(C=CNc2ccccn2)cc1 ZINC000017429464 177500734 /nfs/dbraw/zinc/50/07/34/177500734.db2.gz AIGRLCMIORQJQO-UHFFFAOYSA-O 1 0 212.276 1.989 40 10 BDCBRO Cc1c(C[NH2+]Cc2ccccc2O)cnn1C ZINC000020352495 177593252 /nfs/dbraw/zinc/59/32/52/177593252.db2.gz FVEYBCRNBXGRPB-UHFFFAOYSA-N 1 0 231.299 1.724 40 10 BDCBRO Oc1ccc([C@@H](O)[C@@H]2CCCC[NH2+]2)cc1O ZINC000001565247 187409314 /nfs/dbraw/zinc/40/93/14/187409314.db2.gz IYMMESGOJVNCKV-JOYOIKCWSA-N 1 0 223.272 1.273 40 10 world BDCBRO N#[N+]CC(=O)c1ccc(Br)cc1 ZINC000013543602 183317957 /nfs/dbraw/zinc/31/79/57/183317957.db2.gz MZAAXPJDNXWVJS-UHFFFAOYSA-N 1 0 225.045 1.932 40 10 BDCBRO COc1ccc2c(c1)C[C@H](C[NH3+])CN2C ZINC000082932994 384604053 /nfs/dbraw/zinc/60/40/53/384604053.db2.gz ZCSDGXTUIOQXKM-SECBINFHSA-N 1 0 206.289 1.262 40 10 BDCBRO CC[C@H](C)[NH2+]CC(=O)c1ccc(O)c(O)c1 ZINC000078914438 171340082 /nfs/dbraw/zinc/34/00/82/171340082.db2.gz YQKWKIDGEIMBEB-QMMMGPOBSA-N 1 0 223.272 1.669 40 10 BDCBRO COc1ccc2c(c1O)C[N@H+]1CCC(=O)C[C@@H]1C2 ZINC000024717612 175222377 /nfs/dbraw/zinc/22/23/77/175222377.db2.gz HEMCOQYXESBSDK-JTQLQIEISA-N 1 0 247.294 1.490 40 10 BDCBRO COc1ccc(N2[C@H](C)C[NH2+]C[C@@H]2C)cc1 ZINC000011632712 536714350 /nfs/dbraw/zinc/71/43/50/536714350.db2.gz APOTUCYXIRNTPU-PHIMTYICSA-N 1 0 220.316 1.882 40 10 BDCBRO CCn1cc(C[NH2+]Cc2ccc(O)cc2O)cn1 ZINC000020352571 172172124 /nfs/dbraw/zinc/17/21/24/172172124.db2.gz CXLOUZIYIUTIJB-UHFFFAOYSA-N 1 0 247.298 1.604 40 10 BDCBRO [NH3+]Cc1cc(O)c(O)c(Br)c1 ZINC000212993328 322959370 /nfs/dbraw/zinc/95/93/70/322959370.db2.gz MWGDALMAXVUUOF-UHFFFAOYSA-N 1 0 218.050 1.319 40 10 BDCBRO Oc1ccc([C@H](O)C[NH+]2CCCC2)cc1O ZINC000006525260 183277796 /nfs/dbraw/zinc/27/77/96/183277796.db2.gz JFPQZLUMJVNFAY-GFCCVEGCSA-N 1 0 223.272 1.227 40 10 BDCBRO Oc1ccc([C@H](O)[C@H]2CCCC[NH2+]2)cc1O ZINC000001565245 183277964 /nfs/dbraw/zinc/27/79/64/183277964.db2.gz IYMMESGOJVNCKV-SKDRFNHKSA-N 1 0 223.272 1.273 40 10 in-man BDCBRO CN(C)CC[NH2+]Cc1ccc(N(C)C)cc1 ZINC000022035570 384724566 /nfs/dbraw/zinc/72/45/66/384724566.db2.gz MLAIYMLIDPQDJP-UHFFFAOYSA-N 1 0 221.348 1.404 40 10 BDCBRO COC(=O)[C@@H]1CCCN1c1ccc(C[NH3+])cc1 ZINC000026896330 384887341 /nfs/dbraw/zinc/88/73/41/384887341.db2.gz FGNIMXHNQWVDJE-LBPRGKRZSA-N 1 0 234.299 1.287 40 10 BDCBRO CC(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1 ZINC000049740605 132358088 /nfs/dbraw/zinc/35/80/88/132358088.db2.gz QGCFPFHJTJCFFL-UHFFFAOYSA-N 1 0 247.342 1.075 40 10 BDCBRO CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)C[N+]#N ZINC000104840622 187473982 /nfs/dbraw/zinc/47/39/82/187473982.db2.gz MVBGZQZSRUYVPP-VIFPVBQESA-N 1 0 241.291 1.405 40 10 BDCBRO Oc1ccccc1C[NH2+]Cc1cnn(CCF)c1 ZINC000256053313 183302915 /nfs/dbraw/zinc/30/29/15/183302915.db2.gz QYEQFXBKKRXVCZ-UHFFFAOYSA-N 1 0 249.289 1.848 40 10 BDCBRO Oc1ccccc1C[NH2+]Cc1ccn(CCF)n1 ZINC000256051561 183303440 /nfs/dbraw/zinc/30/34/40/183303440.db2.gz JQDFYZFMVOOYJT-UHFFFAOYSA-N 1 0 249.289 1.848 40 10 BDCBRO CC[NH2+][C@H](C)[C@@H](O)c1ccc(O)c(O)c1 ZINC000001999315 170158641 /nfs/dbraw/zinc/15/86/41/170158641.db2.gz OHDICGSRVLBVLC-RDDDGLTNSA-N 1 0 211.261 1.129 40 10 in-man BDCBRO COc1cccc(C[NH2+]Cc2ccnn2C)c1O ZINC000020352707 175265662 /nfs/dbraw/zinc/26/56/62/175265662.db2.gz UBMSIKROSNCEFW-UHFFFAOYSA-N 1 0 247.298 1.424 40 10 BDCBRO Oc1ccc(C[n+]2ccccc2)cc1O ZINC000001584154 183271921 /nfs/dbraw/zinc/27/19/21/183271921.db2.gz RVJCYWAFKFOVLI-UHFFFAOYSA-O 1 0 202.233 1.434 40 10 BDCBRO CN(C)c1ccc(C[NH2+]Cc2cnn(C)c2)cc1 ZINC000012395340 342851064 /nfs/dbraw/zinc/85/10/64/342851064.db2.gz ULZDVPKLFLKALC-UHFFFAOYSA-N 1 0 244.342 1.776 40 10 BDCBRO [NH3+]CCc1nc(-c2ccc(O)c(O)c2)cs1 ZINC000256028238 181413220 /nfs/dbraw/zinc/41/32/20/181413220.db2.gz ZXKDFYDSHJMFSI-UHFFFAOYSA-N 1 0 236.296 1.723 40 10 BDCBRO CN(C)c1ccc(CN2CC[C@H]([NH3+])C2)cc1 ZINC000050227788 387924265 /nfs/dbraw/zinc/92/42/65/387924265.db2.gz IBZNDVIRLXAXIZ-LBPRGKRZSA-N 1 0 219.332 1.286 40 10 BDCBRO COc1ccc(N2[C@H](C)C[NH2+]C[C@H]2C)cc1 ZINC000011632714 536713446 /nfs/dbraw/zinc/71/34/46/536713446.db2.gz APOTUCYXIRNTPU-GHMZBOCLSA-N 1 0 220.316 1.882 40 10 BDCBRO CCn1nccc1C[NH2+]Cc1ccccc1O ZINC000020352502 172271267 /nfs/dbraw/zinc/27/12/67/172271267.db2.gz CXFIRKDBFWFKKI-UHFFFAOYSA-N 1 0 231.299 1.898 40 10 BDCBRO C[NH2+]C[C@@H](OC(C)C)c1ccc(O)c(O)c1 ZINC000005963095 173366210 /nfs/dbraw/zinc/36/62/10/173366210.db2.gz LRCGVYYVNKGKBM-GFCCVEGCSA-N 1 0 225.288 1.783 40 10 BDCBRO O=[N+]1C2=C(CCCC2)NN[C@H]1c1ccccc1O ZINC000005278158 342761167 /nfs/dbraw/zinc/76/11/67/342761167.db2.gz DUVWMNJBQPKTTH-CYBMUJFWSA-N 1 0 245.282 1.875 40 10 BDCBRO Oc1ccc([C@@H](O)[C@H]2CCCC[NH2+]2)cc1O ZINC000004635545 191119181 /nfs/dbraw/zinc/11/91/81/191119181.db2.gz IYMMESGOJVNCKV-BXKDBHETSA-N 1 0 223.272 1.273 40 10 in-vitro BDCBRO C[C@@H]1CN(c2ccc(N)cc2)C[C@H](C)[NH2+]1 ZINC000008701174 132319008 /nfs/dbraw/zinc/31/90/08/132319008.db2.gz FPBFBURPCHKEKH-AOOOYVTPSA-N 1 0 205.305 1.455 40 10 BDCBRO Cn1cc(C[NH2+]Cc2ccccc2O)cn1 ZINC000020352492 357339417 /nfs/dbraw/zinc/33/94/17/357339417.db2.gz CZGBCALVFNKEMC-UHFFFAOYSA-N 1 0 217.272 1.416 40 10 BDCBRO COc1ccc(Br)c(C[NH3+])c1O ZINC000090530381 384034480 /nfs/dbraw/zinc/03/44/80/384034480.db2.gz PVMRMKAUSRVMCT-UHFFFAOYSA-N 1 0 232.077 1.622 40 10 BDCBRO [NH3+]Cc1cc(I)ccc1O ZINC000039259821 398051694 /nfs/dbraw/zinc/05/16/94/398051694.db2.gz WKLHAAJGSSZTFB-UHFFFAOYSA-N 1 0 249.051 1.456 40 10 BDCBRO CCn1nccc1C[NH2+]Cc1ccc(O)cc1O ZINC000020352578 172271172 /nfs/dbraw/zinc/27/11/72/172271172.db2.gz JMPGPCUHANGTDM-UHFFFAOYSA-N 1 0 247.298 1.604 40 10 BDCBRO C[NH+]1C[C@H]2CN(c3ccc(N)cc3)C[C@@H]2C1 ZINC000026895939 173200143 /nfs/dbraw/zinc/20/01/43/173200143.db2.gz BIKAXNVBMQFCNT-QWRGUYRKSA-N 1 0 217.316 1.267 40 10 BDCBRO COc1ccc2c(c1O)C[N@H+]1CCC(=O)C[C@H]1C2 ZINC000024717609 175222212 /nfs/dbraw/zinc/22/22/12/175222212.db2.gz HEMCOQYXESBSDK-SNVBAGLBSA-N 1 0 247.294 1.490 40 10 BDCBRO CC[NH+]1CCN(c2ccc(OC)cc2N)CC1 ZINC000045886057 535747629 /nfs/dbraw/zinc/74/76/29/535747629.db2.gz YJWZWMPJDYESEO-UHFFFAOYSA-N 1 0 235.331 1.419 40 10 BDCBRO COc1ccc2c(c1)C[C@@H](C[NH3+])CN2C ZINC000082932993 132417562 /nfs/dbraw/zinc/41/75/62/132417562.db2.gz ZCSDGXTUIOQXKM-VIFPVBQESA-N 1 0 206.289 1.262 40 10 BDCBRO COc1ccc(N2[C@@H](C)C[NH2+]C[C@@H]2C)cc1 ZINC000011632711 536714479 /nfs/dbraw/zinc/71/44/79/536714479.db2.gz APOTUCYXIRNTPU-QWRGUYRKSA-N 1 0 220.316 1.882 40 10 BDCBRO C[NH+](C)Cc1cc(O)cc(C[NH+](C)C)c1O ZINC000001671183 342707699 /nfs/dbraw/zinc/70/76/99/342707699.db2.gz JLPSEYFGPKRXSJ-UHFFFAOYSA-N 1 0 224.304 1.221 40 10 BDCBRO O=[N+]1C2=C(CCCC2)NN[C@@H]1c1ccccc1O ZINC000005278178 342761211 /nfs/dbraw/zinc/76/12/11/342761211.db2.gz DUVWMNJBQPKTTH-ZDUSSCGKSA-N 1 0 245.282 1.875 40 10 BDCBRO CC(C)N1CCO[C@H](c2ccc(O)c(O)c2)C1 ZINC000025421596 344022907 /nfs/dbraw/zinc/02/29/07/344022907.db2.gz SUYJAACXNVNFGP-ZDUSSCGKSA-N 1 0 237.299 1.880 40 10 in-vivo BDCBRO Cn1nccc1C[NH2+]Cc1ccccc1O ZINC000020352500 180845553 /nfs/dbraw/zinc/84/55/53/180845553.db2.gz FRWYNGDNUSSRBY-UHFFFAOYSA-N 1 0 217.272 1.416 40 10 BDCBRO CNC(=O)[C@@H]1CCCN(c2ccc(C[NH3+])cc2)C1 ZINC000232278197 259543172 /nfs/dbraw/zinc/54/31/72/259543172.db2.gz GDVUSTNPJIRKNM-GFCCVEGCSA-N 1 0 247.342 1.108 40 10 BDCBRO Cc1cc[n+](CCOc2ccc(N)cc2)cc1 ZINC000000028254 178308368 /nfs/dbraw/zinc/30/83/68/178308368.db2.gz CMUONBHDGXSUID-UHFFFAOYSA-N 1 0 229.303 1.944 40 10 BDCBRO Oc1ccccc1C[NH2+]Cc1ccnn1CCF ZINC000256054137 183303251 /nfs/dbraw/zinc/30/32/51/183303251.db2.gz VBHPOLDZBFIASN-UHFFFAOYSA-N 1 0 249.289 1.848 40 10 BDCBRO N#[N+]CC(=O)O[C@@H]1CCc2ccccc21 ZINC000005541787 183317904 /nfs/dbraw/zinc/31/79/04/183317904.db2.gz PLOZLBFNVLSYNM-SNVBAGLBSA-N 1 0 202.213 1.518 40 10 BDCBRO CN(c1ccc2c(c1)OCO2)C1CC[NH2+]CC1 ZINC000084528541 384403527 /nfs/dbraw/zinc/40/35/27/384403527.db2.gz PQZOFQGNQVIYEC-UHFFFAOYSA-N 1 0 234.299 1.604 40 10 BDCBRO COCOc1ccc(N2CC[NH2+]CC2)cc1 ZINC000065743252 132390622 /nfs/dbraw/zinc/39/06/22/132390622.db2.gz ZRWKBRULROYORK-UHFFFAOYSA-N 1 0 222.288 1.079 40 10 in-vitro BDCBRO [NH3+]Cc1ccc(N2CCC(O)CC2)cc1 ZINC000019865402 132327875 /nfs/dbraw/zinc/32/78/75/132327875.db2.gz BIIAKXLPAKKIDO-UHFFFAOYSA-N 1 0 206.289 1.106 40 10 BDCBRO C[NH2+]Cc1cc2c3c(c1O)CCCN3CCC2 ZINC000096517092 132431607 /nfs/dbraw/zinc/43/16/07/132431607.db2.gz LLBAAYVLTIGUOX-UHFFFAOYSA-N 1 0 232.327 1.810 40 10 BDCBRO CN(C)C(=O)[n+]1ccc2ccccc2c1 ZINC000000408792 172387832 /nfs/dbraw/zinc/38/78/32/172387832.db2.gz ZKRKMNZIJZOQDZ-UHFFFAOYSA-N 1 0 201.249 1.657 40 10 BDCBRO CN(C)c1ccc(N=[N+]=c2n(C)cnn2C)cc1 ZINC000005161510 172549134 /nfs/dbraw/zinc/54/91/34/172549134.db2.gz PMJXPPBTJCUKGB-UHFFFAOYSA-N 1 0 245.310 1.726 40 10 BDCBRO COc1ccc2c(c1O)[C@@H](C)[NH2+]C[C@@H]2O ZINC000024717754 175222326 /nfs/dbraw/zinc/22/23/26/175222326.db2.gz OHAUTXAZGQEZHA-SVRRBLITSA-N 1 0 209.245 1.098 40 10 BDCBRO N#[N+]CC(=O)O[C@H]1CCc2ccccc21 ZINC000073257540 183317954 /nfs/dbraw/zinc/31/79/54/183317954.db2.gz PLOZLBFNVLSYNM-JTQLQIEISA-N 1 0 202.213 1.518 40 10 BDCBRO CC[NH+]1CCN(c2cc3c(cc2N)OCO3)CC1 ZINC000217726312 388379867 /nfs/dbraw/zinc/37/98/67/388379867.db2.gz XSYVHCFCWNXSDX-UHFFFAOYSA-N 1 0 249.314 1.139 40 10 BDCBRO C[NH2+]Cc1cc(C(C)(C)C)cc(CO)c1O ZINC000001760422 173386271 /nfs/dbraw/zinc/38/62/71/173386271.db2.gz SVWPALHIRZLISJ-UHFFFAOYSA-N 1 0 223.316 1.901 40 10 BDCBRO Cn1nccc1C[NH2+]Cc1ccc(O)cc1O ZINC000020352577 180845178 /nfs/dbraw/zinc/84/51/78/180845178.db2.gz RZTVIMCFIKXJLE-UHFFFAOYSA-N 1 0 233.271 1.121 40 10 BDCBRO NC1=[NH+][C@@H](c2c(O)ccc3ccccc32)C=NN1 ZINC000000036303 181207653 /nfs/dbraw/zinc/20/76/53/181207653.db2.gz JMXZPEFPKWZSIO-SNVBAGLBSA-N 1 0 240.266 1.700 40 10 BDCBRO CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)C[N+]#N ZINC000238792147 487610991 /nfs/dbraw/zinc/61/09/91/487610991.db2.gz MVBGZQZSRUYVPP-SECBINFHSA-N 1 0 241.291 1.405 40 10 BDCBRO CC[NH2+][C@H](C)[C@H](O)c1ccc(O)c(O)c1 ZINC000001999314 170158298 /nfs/dbraw/zinc/15/82/98/170158298.db2.gz OHDICGSRVLBVLC-HQJQHLMTSA-N 1 0 211.261 1.129 40 10 in-man BDCBRO C[NH2+]C[C@H](OC(C)C)c1ccc(O)c(O)c1 ZINC000001593044 173377295 /nfs/dbraw/zinc/37/72/95/173377295.db2.gz LRCGVYYVNKGKBM-LBPRGKRZSA-N 1 0 225.288 1.783 40 10 BDCBRO COc1ccc2c(c1O)[C@H](C)[NH2+]C[C@H]2O ZINC000024717751 175222071 /nfs/dbraw/zinc/22/20/71/175222071.db2.gz OHAUTXAZGQEZHA-POYBYMJQSA-N 1 0 209.245 1.098 40 10 BDCBRO COc1ccc2c(c1O)[C@H](C)[NH2+]C[C@@H]2O ZINC000024717747 175222075 /nfs/dbraw/zinc/22/20/75/175222075.db2.gz OHAUTXAZGQEZHA-XPUUQOCRSA-N 1 0 209.245 1.098 40 10 BDCBRO CN(C)c1ccc(C[NH2+]Cc2ccnn2C)cc1 ZINC000020351278 357339647 /nfs/dbraw/zinc/33/96/47/357339647.db2.gz RWWSXEDWSLGEOE-UHFFFAOYSA-N 1 0 244.342 1.776 40 10 BDCBRO CC(C)(C)c1ccc(O)c(C[NH2+]CCO)c1 ZINC000001706327 383925476 /nfs/dbraw/zinc/92/54/76/383925476.db2.gz VZRUUURGBKLZGH-UHFFFAOYSA-N 1 0 223.316 1.772 40 10 BDCBRO CSC(=S)NCc1ccc(C[NH3+])cc1 ZINC000068604391 384002034 /nfs/dbraw/zinc/00/20/34/384002034.db2.gz JTNPJRRIHBTPTL-UHFFFAOYSA-N 1 0 226.370 1.883 40 10 BDCBRO COC(=O)[C@H]1CCCN1c1ccc(C[NH3+])cc1 ZINC000026896333 384886585 /nfs/dbraw/zinc/88/65/85/384886585.db2.gz FGNIMXHNQWVDJE-GFCCVEGCSA-N 1 0 234.299 1.287 40 10 BDCBRO C[NH2+]C[C@H](SC)c1ccc(O)c(O)c1 ZINC000001671213 173377752 /nfs/dbraw/zinc/37/77/52/173377752.db2.gz UJNDNLPDAZMWKI-JTQLQIEISA-N 1 0 213.302 1.721 40 10 in-vitro BDCBRO CC(C)Oc1ccc(N2CC[NH2+]CC2)cc1 ZINC000011632568 534999778 /nfs/dbraw/zinc/99/97/78/534999778.db2.gz NKCMBWBXIPEFRM-UHFFFAOYSA-N 1 0 220.316 1.883 40 10 BDCBRO COc1ccc(N2CC[NH+](C)CC2)cc1 ZINC000013470074 536692405 /nfs/dbraw/zinc/69/24/05/536692405.db2.gz STFZXSYENJXMQE-UHFFFAOYSA-N 1 0 206.289 1.447 40 10 BDCBRO CNC(=O)[C@H]1CCCN(c2ccc(C[NH3+])cc2)C1 ZINC000232278199 259542796 /nfs/dbraw/zinc/54/27/96/259542796.db2.gz GDVUSTNPJIRKNM-LBPRGKRZSA-N 1 0 247.342 1.108 40 10 BDCBRO COc1cc2c(c(O)c1OC)C[N@H+](C)CC2 ZINC000003847399 175019502 /nfs/dbraw/zinc/01/95/02/175019502.db2.gz DTXOXOHMRGAFDX-UHFFFAOYSA-N 1 0 223.272 1.397 40 10 BDCBRO Cc1c(C[NH2+]Cc2ccc(O)cc2O)cnn1C ZINC000020352570 357339340 /nfs/dbraw/zinc/33/93/40/357339340.db2.gz KFVHNJZGGDIDRI-UHFFFAOYSA-N 1 0 247.298 1.430 40 10 BDCBRO Cn1ccc(C[NH2+]Cc2ccccc2O)n1 ZINC000020352488 357339725 /nfs/dbraw/zinc/33/97/25/357339725.db2.gz FOEVQBRJXIUEOG-UHFFFAOYSA-N 1 0 217.272 1.416 40 10 BDCBRO FC(F)(F)Oc1ccc(N2CC[NH2+]CC2)cc1 ZINC000026898515 132333990 /nfs/dbraw/zinc/33/39/90/132333990.db2.gz UWPIAGRNHBMGHQ-UHFFFAOYSA-N 1 0 246.232 1.995 40 10 BDCBRO CCn1cc(C[NH2+]Cc2ccccc2O)cn1 ZINC000020352496 172171688 /nfs/dbraw/zinc/17/16/88/172171688.db2.gz PETJWXYNRCBVOR-UHFFFAOYSA-N 1 0 231.299 1.898 40 10 BDCBRO Oc1ccc([C@@H](O)C[NH+]2CCCC2)cc1O ZINC000001706405 383925836 /nfs/dbraw/zinc/92/58/36/383925836.db2.gz JFPQZLUMJVNFAY-LBPRGKRZSA-N 1 0 223.272 1.227 40 10 BDCBRO