smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN1CCn2nc([N+](=O)[O-])cc2C1 91692440 1169127279 /nfs/dbraw/zinc/12/72/79/1169127279.db2.gz OELUSZMWYFSUSY-UHFFFAOYSA-N 0 3 182.183 0.237 40 5 ACBBHN CC(C)(CO)NCC(C)(C)[N+](=O)[O-] 1759103 166397506 /nfs/dbraw/zinc/39/75/06/166397506.db2.gz GEHIREQUJUXSDW-UHFFFAOYSA-N 0 3 190.243 0.402 40 5 ACBBHN CNCc1cc([N+](=O)[O-])ccn1 95751443 168016486 /nfs/dbraw/zinc/01/64/86/168016486.db2.gz UUTTYTGLNBIAPW-UHFFFAOYSA-N 0 3 167.168 0.709 40 5 ACBBHN COC(=O)CCC(C)[N+](=O)[O-] 8613689 168088447 /nfs/dbraw/zinc/08/84/47/168088447.db2.gz GFUOCUCQTCSCPS-RXMQYKEDSA-N 0 3 161.157 0.605 40 5 ACBBHN COC(=O)CCC(C)[N+](=O)[O-] 1602661 168089753 /nfs/dbraw/zinc/08/97/53/168089753.db2.gz GFUOCUCQTCSCPS-YFKPBYRVSA-N 0 3 161.157 0.605 40 5 ACBBHN COC(=O)[C@@H](C)CC(C)[N+](=O)[O-] 238334154 168105006 /nfs/dbraw/zinc/10/50/06/168105006.db2.gz QFPCURVNOXZULQ-WDSKDSINSA-N 0 3 175.184 0.851 40 5 ACBBHN COC(=O)[C@@H](C)CC(C)[N+](=O)[O-] 238333852 168106261 /nfs/dbraw/zinc/10/62/61/168106261.db2.gz QFPCURVNOXZULQ-NTSWFWBYSA-N 0 3 175.184 0.851 40 5 ACBBHN COC(=O)[C@H](C)CC(C)[N+](=O)[O-] 238798710 168116448 /nfs/dbraw/zinc/11/64/48/168116448.db2.gz QFPCURVNOXZULQ-RITPCOANSA-N 0 3 175.184 0.851 40 5 ACBBHN COC(=O)[C@H](C)CC(C)[N+](=O)[O-] 238798692 168117136 /nfs/dbraw/zinc/11/71/36/168117136.db2.gz QFPCURVNOXZULQ-PHDIDXHHSA-N 0 3 175.184 0.851 40 5 ACBBHN CO[C@@H]1C([N+](=O)[O-])[C@H]2C=C[C@@H]1C2 104282253 168220820 /nfs/dbraw/zinc/22/08/20/168220820.db2.gz PIEQFJYGBFQBBX-YWIQKCBGSA-N 0 3 169.180 0.853 40 5 ACBBHN N=C(N)Sc1ncccc1[N+](=O)[O-] 4826069 169139863 /nfs/dbraw/zinc/13/98/63/169139863.db2.gz KSBFRUGQORQTHV-UHFFFAOYSA-N 0 3 198.207 0.975 40 5 ACBBHN NC[C@@H](O)c1ccccc1[N+](=O)[O-] 8699500 169205534 /nfs/dbraw/zinc/20/55/34/169205534.db2.gz ZKPFBDIOVMBUEO-MRVPVSSYSA-N 0 3 182.179 0.587 40 5 ACBBHN NC[C@H](O)c1ccccc1[N+](=O)[O-] 8699501 169213543 /nfs/dbraw/zinc/21/35/43/169213543.db2.gz ZKPFBDIOVMBUEO-QMMMGPOBSA-N 0 3 182.179 0.587 40 5 ACBBHN N[C@@H](CO)c1cccc([N+](=O)[O-])c1 34742233 169246008 /nfs/dbraw/zinc/24/60/08/169246008.db2.gz YSLPTGOAVRWPDS-QMMMGPOBSA-N 0 3 182.179 0.587 40 5 ACBBHN N[C@@H]1c2cc([N+](=O)[O-])ccc2C[C@H]1O 34406274 169261175 /nfs/dbraw/zinc/26/11/75/169261175.db2.gz CZIPZPAAIMGXIV-RKDXNWHRSA-N 0 3 194.190 0.512 40 5 ACBBHN N[C@@H]1c2cc([N+](=O)[O-])ccc2C[C@@H]1O 34406276 169261405 /nfs/dbraw/zinc/26/14/05/169261405.db2.gz CZIPZPAAIMGXIV-DTWKUNHWSA-N 0 3 194.190 0.512 40 5 ACBBHN N[C@H](CCO)c1ccccc1[N+](=O)[O-] 44232545 169264636 /nfs/dbraw/zinc/26/46/36/169264636.db2.gz XOCLHYKQNGYVTA-MRVPVSSYSA-N 0 3 196.206 0.977 40 5 ACBBHN N[C@H](CCO)c1cccc([N+](=O)[O-])c1 44232561 169265667 /nfs/dbraw/zinc/26/56/67/169265667.db2.gz KKVSRHNIXKKLSK-SECBINFHSA-N 0 3 196.206 0.977 40 5 ACBBHN N[C@H](CO)c1cccc([N+](=O)[O-])c1 34742232 169267348 /nfs/dbraw/zinc/26/73/48/169267348.db2.gz YSLPTGOAVRWPDS-MRVPVSSYSA-N 0 3 182.179 0.587 40 5 ACBBHN N[C@H]1c2cc([N+](=O)[O-])ccc2C[C@@H]1O 34406275 169281519 /nfs/dbraw/zinc/28/15/19/169281519.db2.gz CZIPZPAAIMGXIV-IUCAKERBSA-N 0 3 194.190 0.512 40 5 ACBBHN N[C@H]1c2cc([N+](=O)[O-])ccc2C[C@H]1O 34406273 169281780 /nfs/dbraw/zinc/28/17/80/169281780.db2.gz CZIPZPAAIMGXIV-BDAKNGLRSA-N 0 3 194.190 0.512 40 5 ACBBHN CO[C@H]1C([N+](=O)[O-])[C@H]2C=C[C@@H]1C2 1620574 342952753 /nfs/dbraw/zinc/95/27/53/342952753.db2.gz PIEQFJYGBFQBBX-FKSUSPILSA-N 0 3 169.180 0.853 40 5 ACBBHN CC[N+](C)(C)CC([O-])(O)C(F)F 1643030 342953885 /nfs/dbraw/zinc/95/38/85/342953885.db2.gz CBUBSBHNNVMFRX-UHFFFAOYSA-N 0 3 184.206 0.029 40 5 ACBBHN CC([C@H](O)c1ccccn1)[N+](=O)[O-] 12941791 343032531 /nfs/dbraw/zinc/03/25/31/343032531.db2.gz CXMDDKFIABFAGR-SVRRBLITSA-N 0 3 182.179 0.780 40 5 ACBBHN CC([C@@H](O)c1ccccn1)[N+](=O)[O-] 17428033 343046726 /nfs/dbraw/zinc/04/67/26/343046726.db2.gz CXMDDKFIABFAGR-HTRCEHHLSA-N 0 3 182.179 0.780 40 5 ACBBHN CCn1nc([N+](=O)[O-])cc1CNC 72209735 343563603 /nfs/dbraw/zinc/56/36/03/343563603.db2.gz OUZPALNPICAZLV-UHFFFAOYSA-N 0 3 184.199 0.531 40 5 ACBBHN CNC(=N)Nc1ccc([N+](=O)[O-])cn1 225239953 344478337 /nfs/dbraw/zinc/47/83/37/344478337.db2.gz DSDOGKHXSNSWEV-UHFFFAOYSA-N 0 3 195.182 0.556 40 5 ACBBHN CC([C@H](O)c1ccccn1)[N+](=O)[O-] 17428037 351383593 /nfs/dbraw/zinc/38/35/93/351383593.db2.gz CXMDDKFIABFAGR-XPUUQOCRSA-N 0 3 182.179 0.780 40 5 ACBBHN CC([C@@H](O)c1ccccn1)[N+](=O)[O-] 12941786 351366181 /nfs/dbraw/zinc/36/61/81/351366181.db2.gz CXMDDKFIABFAGR-POYBYMJQSA-N 0 3 182.179 0.780 40 5 ACBBHN O=[N+]([O-])c1cccc(CNCCO)c1 16399857 351380424 /nfs/dbraw/zinc/38/04/24/351380424.db2.gz OGOJCOWNOXOGRY-UHFFFAOYSA-N 0 3 196.206 0.677 40 5 ACBBHN O=[N+]([O-])c1ccc(CNCCO)cc1 16401594 351380608 /nfs/dbraw/zinc/38/06/08/351380608.db2.gz OXRGWCYTZJGQTP-UHFFFAOYSA-N 0 3 196.206 0.677 40 5 ACBBHN CCCNCc1cc([N+](=O)[O-])nn1C 408715341 352157827 /nfs/dbraw/zinc/15/78/27/352157827.db2.gz AYGSLSHMOZXCPZ-UHFFFAOYSA-N 0 3 198.226 0.828 40 5 ACBBHN CCNCc1cc([N+](=O)[O-])nn1C 408716360 352158506 /nfs/dbraw/zinc/15/85/06/352158506.db2.gz LWYCOMWWNGOSKD-UHFFFAOYSA-N 0 3 184.199 0.438 40 5 ACBBHN CC(C)NCc1cc([N+](=O)[O-])nn1C 408716595 352158624 /nfs/dbraw/zinc/15/86/24/352158624.db2.gz OPUYXGQWCMAOAV-UHFFFAOYSA-N 0 3 198.226 0.826 40 5 ACBBHN Cn1nc([N+](=O)[O-])cc1CNC1CC1 408717373 352159106 /nfs/dbraw/zinc/15/91/06/352159106.db2.gz YZZHTZBEDLYVMV-UHFFFAOYSA-N 0 3 196.210 0.580 40 5 ACBBHN COc1cc([N+](=O)[O-])ccc1C(=N)N 228967991 522973715 /nfs/dbraw/zinc/97/37/15/522973715.db2.gz KPJJVFPBZPNPSS-UHFFFAOYSA-N 0 3 195.178 0.887 40 5 ACBBHN