smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc2c(c1)[C@@H](O)[C@@H]([NH3+])CN2C ZINC000084772724 398327234 /nfs/dbraw/zinc/32/72/34/398327234.db2.gz VJESFHFBGDPNDZ-GXSJLCMTSA-N 1 0 208.261 0.506 40 10 BCCBRO C[N+](C)(C)C[C@H](O)c1ccc(O)c(O)c1 ZINC000001691179 383877478 /nfs/dbraw/zinc/87/74/78/383877478.db2.gz KOCLPWNIIAMDIN-NSHDSACASA-O 1 0 212.269 0.837 40 10 in-vitro BCCBRO Nc1ccc(C[NH2+][C@@H]2CCS(=O)(=O)C2)cc1 ZINC000083368498 384510421 /nfs/dbraw/zinc/51/04/21/384510421.db2.gz ZRQOLFGWDQLOPD-LLVKDONJSA-N 1 0 240.328 0.546 40 10 BCCBRO CN1C(=O)C(=C/C=C/[NH+](C)C)C(=O)N(C)C1=O ZINC000001559004 172351081 /nfs/dbraw/zinc/35/10/81/172351081.db2.gz JZZVVWMJXKRVLC-FNORWQNLSA-N 1 0 237.259 0.039 40 10 BCCBRO COc1cc(N)c2c(c1O)C[N@@H+](C)CC2 ZINC000001719193 342711249 /nfs/dbraw/zinc/71/12/49/342711249.db2.gz QHVLVXNKFNSWOQ-UHFFFAOYSA-N 1 0 208.261 0.971 40 10 BCCBRO COc1cccc(CN2CC([NH3+])C2)c1O ZINC000083634456 345919263 /nfs/dbraw/zinc/91/92/63/345919263.db2.gz BQXCUELCZLMFQI-UHFFFAOYSA-N 1 0 208.261 0.544 40 10 BCCBRO CCOc1cccc(CN2CC([NH3+])C2)c1O ZINC000083634206 345919455 /nfs/dbraw/zinc/91/94/55/345919455.db2.gz BXWYABUZNCFWHQ-UHFFFAOYSA-N 1 0 222.288 0.934 40 10 BCCBRO COc1cccc(Cn2cc(C[NH3+])nn2)c1O ZINC000409424106 350475683 /nfs/dbraw/zinc/47/56/83/350475683.db2.gz FDNLUIVPMGSWEB-UHFFFAOYSA-N 1 0 234.259 0.499 40 10 BCCBRO COc1ccc2c(c1)[C@@H](O)[C@H]([NH3+])CN2C ZINC000084772725 398327295 /nfs/dbraw/zinc/32/72/95/398327295.db2.gz VJESFHFBGDPNDZ-MWLCHTKSSA-N 1 0 208.261 0.506 40 10 BCCBRO COC(=O)c1ccc(C(=O)C[N+]#N)cc1 ZINC000004901131 384088655 /nfs/dbraw/zinc/08/86/55/384088655.db2.gz FGRRUDVXKDGAOV-UHFFFAOYSA-N 1 0 204.185 0.957 40 10 BCCBRO CN(C)c1ccc([C@@H]2C[C@H]([NH3+])NN2)cc1 ZINC000096125998 384436960 /nfs/dbraw/zinc/43/69/60/384436960.db2.gz IYMQPNUPKSZZTA-WDEREUQCSA-N 1 0 206.293 0.576 40 10 BCCBRO CN(C)[N+](O)=NN1C(=O)c2ccccc2C1=O ZINC000104229949 172353791 /nfs/dbraw/zinc/35/37/91/172353791.db2.gz VANZHINAAKVNMD-SDNWHVSQSA-N 1 0 234.215 0.637 40 10 BCCBRO COc1cccc(CN2CC[C@@H]([NH3+])C2)c1O ZINC000050227669 175260210 /nfs/dbraw/zinc/26/02/10/175260210.db2.gz SVJBYCWDCNJOBS-SNVBAGLBSA-N 1 0 222.288 0.934 40 10 BCCBRO Nc1ccc(OC[C@@H](O)C[n+]2ccccc2)cc1 ZINC000000028255 343961780 /nfs/dbraw/zinc/96/17/80/343961780.db2.gz LOIDWKJXUZHERA-ZDUSSCGKSA-N 1 0 245.302 0.996 40 10 BCCBRO OCC[NH+](CCO)Cc1ccccc1O ZINC000006095299 183066059 /nfs/dbraw/zinc/06/60/59/183066059.db2.gz HELHBQQQHPNNME-UHFFFAOYSA-N 1 0 211.261 0.179 40 10 BCCBRO CN(C)c1cc[n+](C(=O)N2CCOCC2)cc1 ZINC000000263631 172545924 /nfs/dbraw/zinc/54/59/24/172545924.db2.gz IGBQZNGPQFNIJH-UHFFFAOYSA-N 1 0 236.295 0.340 40 10 BCCBRO COc1cccc(C[N@@H+]2CC[C@@H](O)C2)c1O ZINC000128089194 175260242 /nfs/dbraw/zinc/26/02/42/175260242.db2.gz WIMFZGQSSRVDGK-SNVBAGLBSA-N 1 0 223.272 0.967 40 10 BCCBRO C[C@H]1CN(C(=O)Cc2ccc(N)cc2)CC[NH2+]1 ZINC000225395418 177218044 /nfs/dbraw/zinc/21/80/44/177218044.db2.gz RLGNRDGAVNHIMY-JTQLQIEISA-N 1 0 233.315 0.632 40 10 BCCBRO Cc1nonc1[N+](=O)N=c1[nH]onc1C ZINC000005361150 342762498 /nfs/dbraw/zinc/76/24/98/342762498.db2.gz XWPOTAUZSXNYQE-GHXNOFRVSA-N 1 0 210.153 0.995 40 10 BCCBRO C[N+](C)(C)C[C@@H](O)c1ccc(O)c(O)c1 ZINC000006519610 386829743 /nfs/dbraw/zinc/82/97/43/386829743.db2.gz KOCLPWNIIAMDIN-LLVKDONJSA-O 1 0 212.269 0.837 40 10 in-vitro BCCBRO COc1cccc(CN2CC[C@H]([NH3+])C2)c1O ZINC000050227668 175260698 /nfs/dbraw/zinc/26/06/98/175260698.db2.gz SVJBYCWDCNJOBS-JTQLQIEISA-N 1 0 222.288 0.934 40 10 BCCBRO COc1ccc(N2CCN(C3C[NH2+]C3)CC2)cc1 ZINC000022007655 536693476 /nfs/dbraw/zinc/69/34/76/536693476.db2.gz AIJNMQBQQHSWIM-UHFFFAOYSA-N 1 0 247.342 0.789 40 10 BCCBRO C[N+](C)(C)c1ccc([C@H]([NH3+])C(=O)[O-])cc1 ZINC000001675145 383920540 /nfs/dbraw/zinc/92/05/40/383920540.db2.gz RVZHITLOXPQVLQ-JTQLQIEISA-O 1 0 209.269 0.968 40 10 in-vitro BCCBRO CCn1cc(N[N+](=O)c2cn(CC)nn2)nn1 ZINC000004743902 172149937 /nfs/dbraw/zinc/14/99/37/172149937.db2.gz XVIJGAOKSCPMAL-WJDWOHSUSA-N 1 0 236.239 0.835 40 10 BCCBRO COc1cccc(C[N@@H+]2CC[C@H](O)C2)c1O ZINC000128165809 175260370 /nfs/dbraw/zinc/26/03/70/175260370.db2.gz WIMFZGQSSRVDGK-JTQLQIEISA-N 1 0 223.272 0.967 40 10 BCCBRO C[C@@H](NN)c1ccc(N2CC[NH2+]CC2)cc1 ZINC000199536769 525568773 /nfs/dbraw/zinc/56/87/73/525568773.db2.gz BCHFJRDLOVBGEH-SNVBAGLBSA-N 1 0 220.320 0.621 40 10 BCCBRO Nc1ccc(OC[C@H](O)C[n+]2ccccc2)cc1 ZINC000000028256 343962103 /nfs/dbraw/zinc/96/21/03/343962103.db2.gz LOIDWKJXUZHERA-CYBMUJFWSA-N 1 0 245.302 0.996 40 10 BCCBRO N#[N+]C1=C(c2ccccc2)NCNC1=O ZINC000005722033 183317323 /nfs/dbraw/zinc/31/73/23/183317323.db2.gz YXKNSKXQWNXFPQ-UHFFFAOYSA-N 1 0 200.201 0.234 40 10 BCCBRO C[NH+]1CCN(c2cc3c(cc2N)OCO3)CC1 ZINC000217726392 388380072 /nfs/dbraw/zinc/38/00/72/388380072.db2.gz NRCZHYFJQTZULG-UHFFFAOYSA-N 1 0 235.287 0.749 40 10 BCCBRO COc1ccc2c(c1)[C@H](O)[C@H]([NH3+])CN2C ZINC000225597694 388839565 /nfs/dbraw/zinc/83/95/65/388839565.db2.gz VJESFHFBGDPNDZ-KOLCDFICSA-N 1 0 208.261 0.506 40 10 BCCBRO C[C@H](NN)c1ccc(N2CC[NH2+]CC2)cc1 ZINC000199536756 525498152 /nfs/dbraw/zinc/49/81/52/525498152.db2.gz BCHFJRDLOVBGEH-JTQLQIEISA-N 1 0 220.320 0.621 40 10 BCCBRO [NH3+]CCn1ccn2nc(-c3cnccn3)cc12 ZINC000409440600 343852945 /nfs/dbraw/zinc/85/29/45/343852945.db2.gz XVDMRHQYYSSTHL-UHFFFAOYSA-N 1 0 228.259 0.552 40 10 BCCBRO CN(C)[N+](O)=NN1C(=O)c2ccccc2C1=O ZINC000001582611 172353205 /nfs/dbraw/zinc/35/32/05/172353205.db2.gz VANZHINAAKVNMD-KAMYIIQDSA-N 1 0 234.215 0.637 40 10 BCCBRO C[C@@H]1CN(C(=O)Cc2ccc(N)cc2)CC[NH2+]1 ZINC000188381319 176248786 /nfs/dbraw/zinc/24/87/86/176248786.db2.gz RLGNRDGAVNHIMY-SNVBAGLBSA-N 1 0 233.315 0.632 40 10 BCCBRO COC(=O)[n+]1ccc(N2CCOCC2)cc1 ZINC000000368079 384411131 /nfs/dbraw/zinc/41/11/31/384411131.db2.gz WKRAUPCHLUCNGO-UHFFFAOYSA-N 1 0 223.252 0.425 40 10 BCCBRO [NH3+]CCSC1(O)C(=O)c2ccccc2C1=O ZINC000001723908 384450630 /nfs/dbraw/zinc/45/06/30/384450630.db2.gz IYZIHMNJNRNQDQ-UHFFFAOYSA-N 1 0 237.280 0.446 40 10 BCCBRO CN(C)C(=O)[C@@H]([NH3+])Cc1ccc(O)c(O)c1 ZINC000040458720 172384117 /nfs/dbraw/zinc/38/41/17/172384117.db2.gz KUGMLFZNHKKYFY-QMMMGPOBSA-N 1 0 224.260 0.056 40 10 BCCBRO CCCCCCNC(=O)CNC(=O)C[N+]#N ZINC000005639695 342767299 /nfs/dbraw/zinc/76/72/99/342767299.db2.gz FRKDMCXGJILNPK-UHFFFAOYSA-N 1 0 226.280 0.100 40 10 BCCBRO C[N+](C)(C)c1ccc([C@@H]([NH3+])C(=O)[O-])cc1 ZINC000006519663 384155782 /nfs/dbraw/zinc/15/57/82/384155782.db2.gz RVZHITLOXPQVLQ-SNVBAGLBSA-O 1 0 209.269 0.968 40 10 in-vitro BCCBRO COc1ccc2c(c1)[C@H](O)[C@@H]([NH3+])CN2C ZINC000225597661 388839698 /nfs/dbraw/zinc/83/96/98/388839698.db2.gz VJESFHFBGDPNDZ-ONGXEEELSA-N 1 0 208.261 0.506 40 10 BCCBRO c1cc(N2CC[NH2+]CC2)cc2c1OCO2 ZINC000002581997 132315143 /nfs/dbraw/zinc/31/51/43/132315143.db2.gz QNCWKECHSBDMPF-UHFFFAOYSA-N 1 0 206.245 0.825 40 10 BCCBRO COc1nonc1[N+](=O)N=c1[nH]onc1OC ZINC000016194655 175417230 /nfs/dbraw/zinc/41/72/30/175417230.db2.gz GQHLUNVHODXVFW-GHXNOFRVSA-N 1 0 242.151 0.396 40 10 BCCBRO N#[N+]CC(=O)COC(=O)c1ccccc1 ZINC000003954057 183317944 /nfs/dbraw/zinc/31/79/44/183317944.db2.gz GMJMNKVTGUOZQW-UHFFFAOYSA-N 1 0 204.185 0.713 40 10 in-vitro BCCBRO Nc1ccc(OCCN2CC[NH2+]CC2)cc1 ZINC000019798151 181721708 /nfs/dbraw/zinc/72/17/08/181721708.db2.gz IXMQTVDBPAJUSW-UHFFFAOYSA-N 1 0 221.304 0.553 40 10 BCCBRO CN(C)c1ccc([C@@H]2C[C@@H]([NH3+])NN2)cc1 ZINC000096126001 384437040 /nfs/dbraw/zinc/43/70/40/384437040.db2.gz IYMQPNUPKSZZTA-QWRGUYRKSA-N 1 0 206.293 0.576 40 10 BCCBRO CN(C)c1ccc([C@H]2C[C@@H]([NH3+])NN2)cc1 ZINC000096126003 384437599 /nfs/dbraw/zinc/43/75/99/384437599.db2.gz IYMQPNUPKSZZTA-MNOVXSKESA-N 1 0 206.293 0.576 40 10 BCCBRO CN(C)c1ccc([C@H]2C[C@H]([NH3+])NN2)cc1 ZINC000096125999 384438268 /nfs/dbraw/zinc/43/82/68/384438268.db2.gz IYMQPNUPKSZZTA-GHMZBOCLSA-N 1 0 206.293 0.576 40 10 BCCBRO Nc1ccc(C[NH2+][C@H]2CCS(=O)(=O)C2)cc1 ZINC000083368499 384511557 /nfs/dbraw/zinc/51/15/57/384511557.db2.gz ZRQOLFGWDQLOPD-NSHDSACASA-N 1 0 240.328 0.546 40 10 BCCBRO O=[N+](N=c1ccn(O)cc1)c1cc[n+]([O-])cc1 ZINC000104233575 384815812 /nfs/dbraw/zinc/81/58/12/384815812.db2.gz KJBJTNIKLCZBAG-UHFFFAOYSA-N 1 0 232.199 0.879 40 10 BCCBRO