smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)[C@@H]([NH3+])Cc1ccccc1[N+](=O)[O-] ZINC000059939311 384384721 /nfs/dbraw/zinc/38/47/21/384384721.db2.gz GVNQFWJRYMDFNR-QMMMGPOBSA-N 1 2 224.216 0.638 50 5 BCBALO COC(=O)[C@@H]([NH3+])[C@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000033650080 344891068 /nfs/dbraw/zinc/89/10/68/344891068.db2.gz QGOBGGUPLZGSOC-DTWKUNHWSA-N 1 2 240.215 0.129 50 5 BCBALO NC1=[NH+]N[C@@H](c2cccc([N+](=O)[O-])c2)O1 ZINC000000482252 181338919 /nfs/dbraw/zinc/33/89/19/181338919.db2.gz LAUOCRLPZOGYRF-SSDOTTSWSA-N 1 2 208.177 0.443 50 5 BCBALO Nc1nc(N)c2cc([N+](=O)[O-])c(F)cc2[nH+]1 ZINC000004114651 372145455 /nfs/dbraw/zinc/14/54/55/372145455.db2.gz OWEWOOGZKCQWHW-UHFFFAOYSA-N 1 2 223.167 0.842 50 5 BCBALO [NH3+][C@H]1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1=O ZINC000020789952 371326117 /nfs/dbraw/zinc/32/61/17/371326117.db2.gz OXOPSXXYBQVJEG-QMMMGPOBSA-N 1 2 235.199 0.185 50 5 BCBALO Nc1nc(N)c2cc([N+](=O)[O-])ccc2[nH+]1 ZINC000004243021 372180677 /nfs/dbraw/zinc/18/06/77/372180677.db2.gz YZMJNZRTRWPJFY-UHFFFAOYSA-N 1 2 205.177 0.702 50 5 BCBALO O=[N+]([O-])c1ccc(N2CC[NH2+]CC2)cc1O ZINC000004687283 132308873 /nfs/dbraw/zinc/30/88/73/132308873.db2.gz XISMTXAQJGWFHU-UHFFFAOYSA-N 1 2 223.232 0.710 50 5 BCBALO COC(=O)[C@H]([NH3+])Cc1ccc(O)c([N+](=O)[O-])c1 ZINC000000226226 344646379 /nfs/dbraw/zinc/64/63/79/344646379.db2.gz WMZFQRWZCGEEOA-SSDOTTSWSA-N 1 2 240.215 0.343 50 5 BCBALO O=C1C[NH2+]CCN1c1cccc([N+](=O)[O-])c1 ZINC000034623521 132336775 /nfs/dbraw/zinc/33/67/75/132336775.db2.gz VFWUZSXMPSDONN-UHFFFAOYSA-N 1 2 221.216 0.531 50 5 BCBALO CNC(=O)C[N@@H+]1CCc2ccc([N+](=O)[O-])cc2C1 ZINC000088616524 173275699 /nfs/dbraw/zinc/27/56/99/173275699.db2.gz AQLVANKCHUTEDL-UHFFFAOYSA-N 1 2 249.270 0.699 50 5 BCBALO CNC(=O)C[N@H+]1CCc2ccc([N+](=O)[O-])cc2C1 ZINC000088616524 173275700 /nfs/dbraw/zinc/27/57/00/173275700.db2.gz AQLVANKCHUTEDL-UHFFFAOYSA-N 1 2 249.270 0.699 50 5 BCBALO [NH3+][C@@H]1CC(=O)N(c2ccccc2[N+](=O)[O-])C1=O ZINC000004729590 343986160 /nfs/dbraw/zinc/98/61/60/343986160.db2.gz YZQCBASAMUPCDK-ZCFIWIBFSA-N 1 2 235.199 0.185 50 5 BCBALO COC(=O)[C@](C)([NH3+])c1cccc([N+](=O)[O-])c1 ZINC000095758278 368382568 /nfs/dbraw/zinc/38/25/68/368382568.db2.gz NNURTFORWMBPDE-SNVBAGLBSA-N 1 2 224.216 0.942 50 5 BCBALO [NH3+][C@H]1CC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O ZINC000100672677 385242533 /nfs/dbraw/zinc/24/25/33/385242533.db2.gz UZSPTZBSWXIJBI-QMMMGPOBSA-N 1 2 235.199 0.185 50 5 BCBALO [NH3+][C@H]1CC(=O)N(c2ccccc2[N+](=O)[O-])C1=O ZINC000020790568 371325817 /nfs/dbraw/zinc/32/58/17/371325817.db2.gz YZQCBASAMUPCDK-LURJTMIESA-N 1 2 235.199 0.185 50 5 BCBALO O=[N+]([O-])c1cncn1CC[NH+]1CCOCC1 ZINC000026167988 356700286 /nfs/dbraw/zinc/70/02/86/356700286.db2.gz MDJFHRLTPRPZLY-UHFFFAOYSA-N 1 2 226.236 0.124 50 5 investigational BCBALO NC(=O)c1ccc(Cn2cc[nH+]c2)c([N+](=O)[O-])c1 ZINC000010809874 181298007 /nfs/dbraw/zinc/29/80/07/181298007.db2.gz KWELGNTZSKBMEI-UHFFFAOYSA-N 1 2 246.226 0.939 50 5 BCBALO O=[N+]([O-])c1cn(CC[NH+]2CCOCC2)cn1 ZINC000197378892 385529818 /nfs/dbraw/zinc/52/98/18/385529818.db2.gz VDZAAIIQCHGJAD-UHFFFAOYSA-N 1 2 226.236 0.124 50 5 BCBALO O=CN1CC[NH+](Cc2cccc([N+](=O)[O-])c2)CC1 ZINC000019635909 388744001 /nfs/dbraw/zinc/74/40/01/388744001.db2.gz BHXKGHHMCAUTAT-UHFFFAOYSA-N 1 2 249.270 0.869 50 5 BCBALO O=[N+]([O-])c1cc(C2=[NH+]CCN2)cc([N+](=O)[O-])c1 ZINC000004181913 353394464 /nfs/dbraw/zinc/39/44/64/353394464.db2.gz QKCBYMGVNLQDPP-UHFFFAOYSA-N 1 2 236.187 0.853 50 5 BCBALO C[NH+]1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000019536726 173072700 /nfs/dbraw/zinc/07/27/00/173072700.db2.gz RRFLFPDRTOJXTJ-UHFFFAOYSA-N 1 2 249.270 0.982 50 5 BCBALO C[NH+]1CCN(C(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC000019594962 173074318 /nfs/dbraw/zinc/07/43/18/173074318.db2.gz YRQBFQMVTVLQGD-UHFFFAOYSA-N 1 2 249.270 0.982 50 5 BCBALO C[NH+]1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000019868936 173072658 /nfs/dbraw/zinc/07/26/58/173072658.db2.gz UMRXCSPRJVBXHH-UHFFFAOYSA-N 1 2 249.270 0.982 50 5 BCBALO [NH3+][C@@H]1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1=O ZINC000004728829 343984655 /nfs/dbraw/zinc/98/46/55/343984655.db2.gz OXOPSXXYBQVJEG-MRVPVSSYSA-N 1 2 235.199 0.185 50 5 BCBALO NC1=[NH+]N[C@H](c2cccc([N+](=O)[O-])c2)O1 ZINC000000482251 181339278 /nfs/dbraw/zinc/33/92/78/181339278.db2.gz LAUOCRLPZOGYRF-ZETCQYMHSA-N 1 2 208.177 0.443 50 5 BCBALO COC(=O)[C@@](C)([NH3+])c1cccc([N+](=O)[O-])c1 ZINC000095748089 368383220 /nfs/dbraw/zinc/38/32/20/368383220.db2.gz NNURTFORWMBPDE-JTQLQIEISA-N 1 2 224.216 0.942 50 5 BCBALO [NH3+][C@@H]1CC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O ZINC000020791560 371327040 /nfs/dbraw/zinc/32/70/40/371327040.db2.gz UZSPTZBSWXIJBI-MRVPVSSYSA-N 1 2 235.199 0.185 50 5 BCBALO C[NH+]1CCN(C(=O)c2ccc([N+](=O)[O-])o2)CC1 ZINC000000805339 173073040 /nfs/dbraw/zinc/07/30/40/173073040.db2.gz DXXMFCDKGQUJPJ-UHFFFAOYSA-N 1 2 239.231 0.575 50 5 BCBALO COC(=O)[C@@H]([NH3+])Cc1ccc(O)c([N+](=O)[O-])c1 ZINC000000226229 344645781 /nfs/dbraw/zinc/64/57/81/344645781.db2.gz WMZFQRWZCGEEOA-ZETCQYMHSA-N 1 2 240.215 0.343 50 5 BCBALO O=[N+]([O-])c1cnn(CC[NH+]2CCOCC2)c1 ZINC000020428837 371280179 /nfs/dbraw/zinc/28/01/79/371280179.db2.gz VYWULEPJDHQXQG-UHFFFAOYSA-N 1 2 226.236 0.124 50 5 BCBALO CCO[C@@H]1[NH2+]CCNc2c([N+](=O)[O-])ncn21 ZINC000025179078 385703144 /nfs/dbraw/zinc/70/31/44/385703144.db2.gz YFNLWJSMZSZSEA-MRVPVSSYSA-N 1 2 227.224 0.299 50 5 BCBALO O=C1C[NH2+]CCN1c1ccc([N+](=O)[O-])cc1 ZINC000042684370 132352555 /nfs/dbraw/zinc/35/25/55/132352555.db2.gz TXHGONHNTRRRNA-UHFFFAOYSA-N 1 2 221.216 0.531 50 5 BCBALO C[NH+](C)/C=C/c1c[n+]([O-])ccc1[N+](=O)[O-] ZINC000035287573 172351400 /nfs/dbraw/zinc/35/14/00/172351400.db2.gz FGBBTNYRURUPDI-HWKANZROSA-N 1 2 209.205 0.761 50 5 BCBALO CCO[C@H]1[NH2+]CCNc2c([N+](=O)[O-])ncn21 ZINC000025179087 350956586 /nfs/dbraw/zinc/95/65/86/350956586.db2.gz YFNLWJSMZSZSEA-QMMMGPOBSA-N 1 2 227.224 0.299 50 5 BCBALO C[NH+](C)/C=C\c1c[n+]([O-])ccc1[N+](=O)[O-] ZINC000072427633 172352859 /nfs/dbraw/zinc/35/28/59/172352859.db2.gz FGBBTNYRURUPDI-HYXAFXHYSA-N 1 2 209.205 0.761 50 5 BCBALO