smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)c1[n-]cnc(=NN)c1[N+](=O)[O-] 40608483 167861873 /nfs/dbraw/zinc/86/18/73/167861873.db2.gz CCZMHEWUFRQZOF-UHFFFAOYSA-N -1 3 198.186 -0.264 10 5 ABBEHM CNc1[n-]cnc(=NN)c1[N+](=O)[O-] 37737502 168073417 /nfs/dbraw/zinc/07/34/17/168073417.db2.gz REZAWFWOTUHZIL-UHFFFAOYSA-N -1 3 184.159 -0.288 10 5 ABBEHM NCc1cc(=O)cc([N+](=O)[O-])[n-]1 95766673 169219693 /nfs/dbraw/zinc/21/96/93/169219693.db2.gz YRCCHXYVEBZDSS-UHFFFAOYSA-N -1 3 169.140 -0.258 10 5 ABBEHM NN=c1[n-]cc([N+](=O)[O-])cc1C(N)=O 37737506 169238452 /nfs/dbraw/zinc/23/84/52/169238452.db2.gz CGKMZKLIKAJLCD-UHFFFAOYSA-N -1 3 197.154 -0.626 10 5 ABBEHM NNc1nc(C(=O)[O-])ccc1[N+](=O)[O-] 165895285 344272034 /nfs/dbraw/zinc/27/20/34/344272034.db2.gz PSVZAAYJDFBLKP-UHFFFAOYSA-N -1 3 198.138 -0.026 10 5 ABBEHM Cc1[n-]c(=NN)nc(N)c1[N+](=O)[O-] 235855248 344769231 /nfs/dbraw/zinc/76/92/31/344769231.db2.gz ZCXDGHAJYDDHTC-UHFFFAOYSA-N -1 3 184.159 -0.439 10 5 ABBEHM Cc1nc(=NN)[n-]c(N)c1[N+](=O)[O-] 235855248 344769233 /nfs/dbraw/zinc/76/92/33/344769233.db2.gz ZCXDGHAJYDDHTC-UHFFFAOYSA-N -1 3 184.159 -0.439 10 5 ABBEHM NNc1cc([N+](=O)[O-])cc(=O)[n-]1 236283550 344779759 /nfs/dbraw/zinc/77/97/59/344779759.db2.gz GIKVTKOTUJYFJM-UHFFFAOYSA-N -1 3 170.128 -0.019 10 5 ABBEHM NNc1cc[n-]c(=O)c1[N+](=O)[O-] 575562429 352686468 /nfs/dbraw/zinc/68/64/68/352686468.db2.gz SYYJIBAEDZGBMS-UHFFFAOYSA-N -1 3 170.128 -0.019 10 5 ABBEHM CCO[N-]C(=O)[C@@H]1CC1[N+](=O)[O-] 308139993 629835569 /nfs/dbraw/zinc/83/55/69/629835569.db2.gz GRCJFRHVSHRCFN-RFZPGFLSSA-N -1 3 174.156 -0.281 10 5 ABBEHM N[C@]1(C(=O)[O-])CCC[C@H]1[N+](=O)[O-] 13355815 571979380 /nfs/dbraw/zinc/97/93/80/571979380.db2.gz QYHZCEGUXLBLDG-INEUFUBQSA-N -1 3 174.156 -0.402 10 5 ABBEHM N[C@@]1(C(=O)[O-])CCC[C@@H]1[N+](=O)[O-] 13355803 571979833 /nfs/dbraw/zinc/97/98/33/571979833.db2.gz QYHZCEGUXLBLDG-NJGYIYPDSA-N -1 3 174.156 -0.402 10 5 ABBEHM N[C@@]1(C(=O)[O-])CCC[C@H]1[N+](=O)[O-] 13355807 571979899 /nfs/dbraw/zinc/97/98/99/571979899.db2.gz QYHZCEGUXLBLDG-XINAWCOVSA-N -1 3 174.156 -0.402 10 5 ABBEHM CO[N-]C(=O)[C@@H]1CC1[N+](=O)[O-] 307743171 1169542710 /nfs/dbraw/zinc/54/27/10/1169542710.db2.gz LQBPLSLXKLKDDH-QWWZWVQMSA-N -1 3 160.129 -0.671 10 5 ABBEHM CCCC(=O)NCCC(=O)N[O-] 11638368 571697893 /nfs/dbraw/zinc/69/78/93/571697893.db2.gz MGJFFFYPRGJBJL-UHFFFAOYSA-N -1 3 174.200 -0.202 10 5 ABBEHM CC(C)C(=O)NCCC(=O)N[O-] 11638441 571698028 /nfs/dbraw/zinc/69/80/28/571698028.db2.gz GHKJYGLWDQXXIF-UHFFFAOYSA-N -1 3 174.200 -0.346 10 5 ABBEHM N[C@]1(C(=O)[O-])CCC[C@@H]1[N+](=O)[O-] 13355811 571743730 /nfs/dbraw/zinc/74/37/30/571743730.db2.gz QYHZCEGUXLBLDG-UJURSFKZSA-N -1 3 174.156 -0.402 10 5 ABBEHM Nc1c([N+](=O)[O-])cc[n-]c1=O 143044256 571783637 /nfs/dbraw/zinc/78/36/37/571783637.db2.gz JVGCUUYSOKWLEL-UHFFFAOYSA-N -1 3 155.113 -0.135 10 5 ABBEHM O=C([O-])[C@@H]1C[C@H](O)CC1[N+](=O)[O-] 687727338 571897454 /nfs/dbraw/zinc/89/74/54/571897454.db2.gz FVLQUONNOANGTD-VPENINKCSA-N -1 3 175.140 -0.513 10 5 ABBEHM Nn1ccnc1-c1ncc([N+](=O)[O-])[n-]1 687727761 571898769 /nfs/dbraw/zinc/89/87/69/571898769.db2.gz XVLUEIHDKQQYTI-UHFFFAOYSA-N -1 3 194.154 -0.105 10 5 ABBEHM Nn1ccnc1-c1nc([N+](=O)[O-])c[n-]1 687727761 571898771 /nfs/dbraw/zinc/89/87/71/571898771.db2.gz XVLUEIHDKQQYTI-UHFFFAOYSA-N -1 3 194.154 -0.105 10 5 ABBEHM Nc1cc(N)c([N+](=O)[O-])c(=O)[n-]1 687728590 571909616 /nfs/dbraw/zinc/90/96/16/571909616.db2.gz JWQZZDAGRHWTGB-UHFFFAOYSA-N -1 3 170.128 -0.140 10 5 ABBEHM O=C[N-]C(=O)c1ccnc([N+](=O)[O-])c1 687758538 571956393 /nfs/dbraw/zinc/95/63/93/571956393.db2.gz BNAQQVHNHQUMJL-UHFFFAOYSA-N -1 3 195.134 -0.124 10 5 ABBEHM O=C([O-])[C@@H]1C[C@@H](O)CC1[N+](=O)[O-] 687759082 571958895 /nfs/dbraw/zinc/95/88/95/571958895.db2.gz FVLQUONNOANGTD-UOWFLXDJSA-N -1 3 175.140 -0.513 10 5 ABBEHM O=C([O-])[C@@H]1C[C@H](O)CC1[N+](=O)[O-] 687759081 571959817 /nfs/dbraw/zinc/95/98/17/571959817.db2.gz FVLQUONNOANGTD-LMVFSUKVSA-N -1 3 175.140 -0.513 10 5 ABBEHM O=C([O-])[C@@H]1C[C@@H](O)CC1[N+](=O)[O-] 687759083 571960344 /nfs/dbraw/zinc/96/03/44/571960344.db2.gz FVLQUONNOANGTD-WDCZJNDASA-N -1 3 175.140 -0.513 10 5 ABBEHM C[C@H]([C@H](N)C(=O)[O-])[N+](=O)[O-] 713876997 572384561 /nfs/dbraw/zinc/38/45/61/572384561.db2.gz XKZMMNFMPRKQLN-GBXIJSLDSA-N -1 3 148.118 -0.937 10 5 ABBEHM C[C@@H]([C@H](N)C(=O)[O-])[N+](=O)[O-] 713877001 572386006 /nfs/dbraw/zinc/38/60/06/572386006.db2.gz XKZMMNFMPRKQLN-HRFVKAFMSA-N -1 3 148.118 -0.937 10 5 ABBEHM C[C@H]([C@@H](N)C(=O)[O-])[N+](=O)[O-] 713877004 572386138 /nfs/dbraw/zinc/38/61/38/572386138.db2.gz XKZMMNFMPRKQLN-PWNYCUMCSA-N -1 3 148.118 -0.937 10 5 ABBEHM CCO[N-]C(=O)[C@H]1CC1[N+](=O)[O-] 308139995 572822223 /nfs/dbraw/zinc/82/22/23/572822223.db2.gz GRCJFRHVSHRCFN-WHFBIAKZSA-N -1 3 174.156 -0.281 10 5 ABBEHM CC[C@@](C)([C@H](N)C(=O)[O-])[N+](=O)[O-] 713799265 572963660 /nfs/dbraw/zinc/96/36/60/572963660.db2.gz JNXQANJTLKWMIW-XINAWCOVSA-N -1 3 176.172 -0.156 10 5 ABBEHM CCOCCOCC(=O)N[O-] 393642052 573578099 /nfs/dbraw/zinc/57/80/99/573578099.db2.gz YBKSJXNCYJYROO-UHFFFAOYSA-N -1 3 163.173 -0.455 10 5 ABBEHM