smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[N@@H+]1CCn2nc([N+](=O)[O-])cc2C1 91692440 1169127271 /nfs/dbraw/zinc/12/72/71/1169127271.db2.gz OELUSZMWYFSUSY-UHFFFAOYSA-N 1 0 182.183 0.237 40 5 ACBBRO CC[N+](C)(C)CCO 2004423 571788836 /nfs/dbraw/zinc/78/88/36/571788836.db2.gz VKHSBLZDXXEWNM-UHFFFAOYSA-N 1 0 118.200 0.075 40 5 ACBBRO Cc1n(C)cc([N+](=O)[O-])[n+]1C 15785026 572052299 /nfs/dbraw/zinc/05/22/99/572052299.db2.gz WJMMAWYCJFDJAQ-UHFFFAOYSA-N 1 0 156.165 0.066 40 5 ACBBRO C[N+](C)(CCO)CCF 6519681 486710224 /nfs/dbraw/zinc/71/02/24/486710224.db2.gz HVTQGIFBNBMSGE-UHFFFAOYSA-N 1 0 136.190 0.025 40 5 ACBBRO CC(C)[N@+]1(C)[C@H](C)C[C@H](O)N1C=O 254813144 487133512 /nfs/dbraw/zinc/13/35/12/487133512.db2.gz BRIQKCIFOCLKLX-WCABBAIRSA-N 1 0 187.263 0.325 40 5 ACBBRO CC(C)[N@+]1(C)[C@H](C)C[C@@H](O)N1C=O 254813142 487133522 /nfs/dbraw/zinc/13/35/22/487133522.db2.gz BRIQKCIFOCLKLX-FXPVBKGRSA-N 1 0 187.263 0.325 40 5 ACBBRO CC(C)[N@+]1(C)[C@@H](C)C[C@@H](O)N1C=O 254813143 487133560 /nfs/dbraw/zinc/13/35/60/487133560.db2.gz BRIQKCIFOCLKLX-IQJOONFLSA-N 1 0 187.263 0.325 40 5 ACBBRO CC(C)[N@+]1(C)[C@@H](C)C[C@H](O)N1C=O 254813141 487133588 /nfs/dbraw/zinc/13/35/88/487133588.db2.gz BRIQKCIFOCLKLX-ATZCPNFKSA-N 1 0 187.263 0.325 40 5 ACBBRO C[N+](C)(C)CCCC[C@@H]([NH3+])C(=O)[O-] 6068081 583163646 /nfs/dbraw/zinc/16/36/46/583163646.db2.gz MXNRLFUSFKVQSK-MRVPVSSYSA-O 1 0 189.279 0.275 40 5 in-vivo ACBBRO C[N+](C)(C)Cc1ncccc1O 159649 342929729 /nfs/dbraw/zinc/92/97/29/342929729.db2.gz IJSURQMMOAQXMM-UHFFFAOYSA-O 1 0 167.232 0.993 40 5 ACBBRO C[N+](C)(C)C1CC1 1669197 342955957 /nfs/dbraw/zinc/95/59/57/342955957.db2.gz WYFGXQCOMIYMIE-UHFFFAOYSA-N 1 0 100.185 0.855 40 5 ACBBRO C[C@H]1C[N+](C)(C)CC[C@H]1O 4285428 342990073 /nfs/dbraw/zinc/99/00/73/342990073.db2.gz XARDSTDONFXIFV-JGVFFNPUSA-N 1 0 144.238 0.464 40 5 ACBBRO C[N+](C)(C)C[C@@H]1COCCO1 4353059 342991068 /nfs/dbraw/zinc/99/10/68/342991068.db2.gz JCIKVKWNYHGCIB-MRVPVSSYSA-N 1 0 160.237 0.108 40 5 ACBBRO C[C@H]1[C@@H](C)[N+]1(C)C 17377063 343046450 /nfs/dbraw/zinc/04/64/50/343046450.db2.gz QSWSTUDOPBVCJI-OLQVQODUSA-N 1 0 100.185 0.853 40 5 ACBBRO C[N+](C)(C)CCc1cnccn1 34283078 343115719 /nfs/dbraw/zinc/11/57/19/343115719.db2.gz NDMSTDYXDVASJD-UHFFFAOYSA-N 1 0 166.248 0.725 40 5 ACBBRO C1=CC[N+]2(C1)CC=CC2 1656173 166075777 /nfs/dbraw/zinc/07/57/77/166075777.db2.gz WRVADBXUPMGEME-UHFFFAOYSA-N 1 0 122.191 0.943 40 5 ACBBRO CC(=O)C(C[N+](C)(C)C)=C(C)O 104391383 166235787 /nfs/dbraw/zinc/23/57/87/166235787.db2.gz ACSDQVUOTHKKFU-UHFFFAOYSA-N 1 0 172.248 0.487 40 5 ACBBRO CC(=O)OC[C@H](C)[N+](C)(C)C 6487231 166288467 /nfs/dbraw/zinc/28/84/67/166288467.db2.gz CQIWUBCYCISJTL-ZETCQYMHSA-N 1 0 160.237 0.644 40 5 ACBBRO CC(=O)OC[C@@H](C)[N+](C)(C)C 1563860 166288709 /nfs/dbraw/zinc/28/87/09/166288709.db2.gz CQIWUBCYCISJTL-SSDOTTSWSA-N 1 0 160.237 0.644 40 5 ACBBRO CC(C)(CC[NH3+])[N+](=O)[O-] 1587800 166394977 /nfs/dbraw/zinc/39/49/77/166394977.db2.gz YDDISVYLIFBBSF-UHFFFAOYSA-N 1 0 132.163 0.391 40 5 ACBBRO CC(C)(CO)[NH2+]CC(C)(C)[N+](=O)[O-] 1759103 166397503 /nfs/dbraw/zinc/39/75/03/166397503.db2.gz GEHIREQUJUXSDW-UHFFFAOYSA-N 1 0 190.243 0.402 40 5 ACBBRO CC(C)C[N+]12CN3CN(CN(C3)C1)C2 19327664 166500665 /nfs/dbraw/zinc/50/06/65/166500665.db2.gz KZQKTRUNJJQMTG-UHFFFAOYSA-N 1 0 197.306 0.151 40 5 ACBBRO CC(C)[N+]1(C)[C@H](C)C[C@@H](O)N1C=O 6795161 166623247 /nfs/dbraw/zinc/62/32/47/166623247.db2.gz BRIQKCIFOCLKLX-RUZZIDMASA-N 1 0 187.263 0.325 40 5 ACBBRO CC(C)[N+]1(C)[C@@H](C)C[C@@H](O)N1C=O 6795796 166623655 /nfs/dbraw/zinc/62/36/55/166623655.db2.gz BRIQKCIFOCLKLX-VUHGHZMFSA-N 1 0 187.263 0.325 40 5 ACBBRO CCCC[N+]12CN3CN(CN(C3)C1)C2 19327726 166930946 /nfs/dbraw/zinc/93/09/46/166930946.db2.gz PWYBQPFBSCKBJN-UHFFFAOYSA-N 1 0 197.306 0.295 40 5 ACBBRO CCC[N+]1(C)CCOCC1 1720078 167096069 /nfs/dbraw/zinc/09/60/69/167096069.db2.gz RZWDVVAASLNVBS-UHFFFAOYSA-N 1 0 144.238 0.873 40 5 ACBBRO CCOC(=O)CCN[N+](C)(C)C 39190605 167329571 /nfs/dbraw/zinc/32/95/71/167329571.db2.gz YQQZUZKXEIMCQA-UHFFFAOYSA-N 1 0 175.252 0.150 40 5 ACBBRO CCOCC[N+](C)(C)C 1681602 167395626 /nfs/dbraw/zinc/39/56/26/167395626.db2.gz PLLVTSBBBKLRSO-UHFFFAOYSA-N 1 0 132.227 0.729 40 5 in-vivo ACBBRO CNC(=O)OCC[N+](C)(C)C 1563861 167965336 /nfs/dbraw/zinc/96/53/36/167965336.db2.gz YAUZNKLMKRQDAM-UHFFFAOYSA-O 1 0 161.225 0.049 40 5 in-vitro ACBBRO C[NH2+]Cc1cc([N+](=O)[O-])ccn1 95751443 168016482 /nfs/dbraw/zinc/01/64/82/168016482.db2.gz UUTTYTGLNBIAPW-UHFFFAOYSA-N 1 0 167.168 0.709 40 5 ACBBRO COC(=O)CCC[N+](C)(C)C 2019764 168086433 /nfs/dbraw/zinc/08/64/33/168086433.db2.gz XQSLKIBWQSTAGK-UHFFFAOYSA-N 1 0 160.237 0.646 40 5 in-man ACBBRO COC(=O)CC[N+]1(C)CC1 1614754 168088562 /nfs/dbraw/zinc/08/85/62/168088562.db2.gz GGXHEQVZSQSVEG-UHFFFAOYSA-N 1 0 144.194 0.010 40 5 ACBBRO COC[N+](C)(C)C 1681604 168192816 /nfs/dbraw/zinc/19/28/16/168192816.db2.gz SUQNNSTVKPMHRZ-UHFFFAOYSA-N 1 0 104.173 0.297 40 5 ACBBRO COc1cc([N+](C)(C)C)nc(OC)n1 1682352 168240768 /nfs/dbraw/zinc/24/07/68/168240768.db2.gz YIMPGHXMTDNWGT-UHFFFAOYSA-N 1 0 198.246 0.691 40 5 ACBBRO COc1ccc(C(N)=[NH2+])cc1[N+](=O)[O-] 26898049 168244635 /nfs/dbraw/zinc/24/46/35/168244635.db2.gz DXJFAPWYBBBIHR-UHFFFAOYSA-N 1 0 195.178 0.887 40 5 ACBBRO C[C@@H](O)[C@@H]1CCCC[N+]1(C)C 1621743 168397549 /nfs/dbraw/zinc/39/75/49/168397549.db2.gz PRNVBOLDQXNSPO-BDAKNGLRSA-N 1 0 158.265 0.996 40 5 ACBBRO C[C@@H](O)[C@H]1CCCC[N+]1(C)C 1621741 168399842 /nfs/dbraw/zinc/39/98/42/168399842.db2.gz PRNVBOLDQXNSPO-RKDXNWHRSA-N 1 0 158.265 0.996 40 5 ACBBRO C[C@@H]1C[N+](C)(C)CC[C@H]1O 4285427 168481249 /nfs/dbraw/zinc/48/12/49/168481249.db2.gz XARDSTDONFXIFV-HTQZYQBOSA-N 1 0 144.238 0.464 40 5 ACBBRO C[C@@H]1[C@@H](C)[N+]1(C)C 4921287 168490776 /nfs/dbraw/zinc/49/07/76/168490776.db2.gz QSWSTUDOPBVCJI-PHDIDXHHSA-N 1 0 100.185 0.853 40 5 ACBBRO C[C@H]1[C@H](C)[N+]1(C)C 1598107 168677165 /nfs/dbraw/zinc/67/71/65/168677165.db2.gz QSWSTUDOPBVCJI-WDSKDSINSA-N 1 0 100.185 0.853 40 5 ACBBRO C[N+](C)(C)C[C@H]1CCC(=O)O1 38525142 168692918 /nfs/dbraw/zinc/69/29/18/168692918.db2.gz PADVHVIPKZZYSY-SSDOTTSWSA-N 1 0 158.221 0.398 40 5 ACBBRO Cn1ncc2c([N+](C)(C)C)ncnc21 1688757 169065868 /nfs/dbraw/zinc/06/58/68/169065868.db2.gz MYJNITPOYCLYBY-UHFFFAOYSA-N 1 0 192.246 0.560 40 5 ACBBRO NC(=[NH2+])COc1cccc([N+](=O)[O-])c1 58077854 169135770 /nfs/dbraw/zinc/13/57/70/169135770.db2.gz HNZIUELGQCEAIP-UHFFFAOYSA-N 1 0 195.178 0.910 40 5 ACBBRO NC(=[NH2+])COc1ccccc1[N+](=O)[O-] 58077863 169136330 /nfs/dbraw/zinc/13/63/30/169136330.db2.gz MQWOVOXXXFEPJH-UHFFFAOYSA-N 1 0 195.178 0.910 40 5 ACBBRO NC(=[NH2+])Nc1ncccc1[N+](=O)[O-] 73241765 169138962 /nfs/dbraw/zinc/13/89/62/169138962.db2.gz OYYKDTUIUXKOQS-UHFFFAOYSA-N 1 0 181.155 0.295 40 5 ACBBRO NC(=[NH2+])Sc1ncccc1[N+](=O)[O-] 4826069 169139861 /nfs/dbraw/zinc/13/98/61/169139861.db2.gz KSBFRUGQORQTHV-UHFFFAOYSA-N 1 0 198.207 0.975 40 5 ACBBRO NC(=[NH2+])c1ccc([N+](=O)[O-])cn1 71186686 169140571 /nfs/dbraw/zinc/14/05/71/169140571.db2.gz UMSCEAWTTFWFMB-UHFFFAOYSA-N 1 0 166.140 0.274 40 5 ACBBRO Nc1cc(NCC[NH3+])ccc1[N+](=O)[O-] 5390764 169189961 /nfs/dbraw/zinc/18/99/61/169189961.db2.gz VUONFQLVWHBAOC-UHFFFAOYSA-N 1 0 196.210 0.548 40 5 ACBBRO [NH3+]CCNc1cccc([N+](=O)[O-])c1 35367400 169191426 /nfs/dbraw/zinc/19/14/26/169191426.db2.gz JQMSHLIFDQOFRL-UHFFFAOYSA-N 1 0 181.195 0.965 40 5 ACBBRO [NH3+]CCOc1ncccc1[N+](=O)[O-] 51870235 169192274 /nfs/dbraw/zinc/19/22/74/169192274.db2.gz YCBWWCJYXJLPLU-UHFFFAOYSA-N 1 0 183.167 0.327 40 5 in-vitro ACBBRO [NH3+]C[C@H](O)c1ccccc1[N+](=O)[O-] 8699501 169213542 /nfs/dbraw/zinc/21/35/42/169213542.db2.gz ZKPFBDIOVMBUEO-QMMMGPOBSA-N 1 0 182.179 0.587 40 5 ACBBRO [NH3+][C@@H](CO)Cc1ccc([N+](=O)[O-])cc1 38434886 169245169 /nfs/dbraw/zinc/24/51/69/169245169.db2.gz PCLGMKWXPXAGEO-MRVPVSSYSA-N 1 0 196.206 0.457 40 5 ACBBRO [NH3+][C@@H](CO)c1cccc([N+](=O)[O-])c1 34742233 169246006 /nfs/dbraw/zinc/24/60/06/169246006.db2.gz YSLPTGOAVRWPDS-QMMMGPOBSA-N 1 0 182.179 0.587 40 5 ACBBRO [NH3+][C@@H]1COc2ccc([N+](=O)[O-])cc2C1 16083029 169256761 /nfs/dbraw/zinc/25/67/61/169256761.db2.gz PKAGBONOVURMDU-ZETCQYMHSA-N 1 0 194.190 0.857 40 5 ACBBRO [NH3+][C@@H]1COc2c(cccc2[N+](=O)[O-])C1 16083009 169257623 /nfs/dbraw/zinc/25/76/23/169257623.db2.gz HVGCITUNNCKXGC-ZETCQYMHSA-N 1 0 194.190 0.857 40 5 ACBBRO [NH3+][C@@H]1c2cc([N+](=O)[O-])ccc2C[C@H]1O 34406274 169261173 /nfs/dbraw/zinc/26/11/73/169261173.db2.gz CZIPZPAAIMGXIV-RKDXNWHRSA-N 1 0 194.190 0.512 40 5 ACBBRO [NH3+][C@@H]1c2cc([N+](=O)[O-])ccc2C[C@@H]1O 34406276 169261403 /nfs/dbraw/zinc/26/14/03/169261403.db2.gz CZIPZPAAIMGXIV-DTWKUNHWSA-N 1 0 194.190 0.512 40 5 ACBBRO [NH3+][C@H](CCO)c1ccccc1[N+](=O)[O-] 44232545 169264634 /nfs/dbraw/zinc/26/46/34/169264634.db2.gz XOCLHYKQNGYVTA-MRVPVSSYSA-N 1 0 196.206 0.977 40 5 ACBBRO [NH3+][C@H](CCO)c1cccc([N+](=O)[O-])c1 44232561 169265665 /nfs/dbraw/zinc/26/56/65/169265665.db2.gz KKVSRHNIXKKLSK-SECBINFHSA-N 1 0 196.206 0.977 40 5 ACBBRO [NH3+][C@H](CO)c1cccc([N+](=O)[O-])c1 34742232 169267346 /nfs/dbraw/zinc/26/73/46/169267346.db2.gz YSLPTGOAVRWPDS-MRVPVSSYSA-N 1 0 182.179 0.587 40 5 ACBBRO [NH3+][C@H]1COc2ccc([N+](=O)[O-])cc2C1 16083030 169277147 /nfs/dbraw/zinc/27/71/47/169277147.db2.gz PKAGBONOVURMDU-SSDOTTSWSA-N 1 0 194.190 0.857 40 5 ACBBRO [NH3+][C@H]1COc2c(cccc2[N+](=O)[O-])C1 16083010 169277257 /nfs/dbraw/zinc/27/72/57/169277257.db2.gz HVGCITUNNCKXGC-SSDOTTSWSA-N 1 0 194.190 0.857 40 5 ACBBRO [NH3+][C@H]1c2cc([N+](=O)[O-])ccc2C[C@@H]1O 34406275 169281517 /nfs/dbraw/zinc/28/15/17/169281517.db2.gz CZIPZPAAIMGXIV-IUCAKERBSA-N 1 0 194.190 0.512 40 5 ACBBRO [NH3+][C@H]1c2cc([N+](=O)[O-])ccc2C[C@H]1O 34406273 169281777 /nfs/dbraw/zinc/28/17/77/169281777.db2.gz CZIPZPAAIMGXIV-BDAKNGLRSA-N 1 0 194.190 0.512 40 5 ACBBRO OCCC[N+]12CCCN1CCC2 1567210 170997935 /nfs/dbraw/zinc/99/79/35/170997935.db2.gz POOIFIYYABTDIP-UHFFFAOYSA-N 1 0 171.264 0.210 40 5 ACBBRO C[N+]1(C)CCC(O)CC1 1763720 171002846 /nfs/dbraw/zinc/00/28/46/171002846.db2.gz ISSDYNBBAKDDSU-UHFFFAOYSA-N 1 0 130.211 0.218 40 5 in-vitro ACBBRO C[N+](C)(C)[C@@H]1C=CS(=O)(=O)C1 4353024 171013271 /nfs/dbraw/zinc/01/32/71/171013271.db2.gz QXGDJKDLFLZTFD-SSDOTTSWSA-N 1 0 176.261 0.003 40 5 ACBBRO C[N+]1(C)[C@H]2CCC[C@@H]1CC(=O)NC2 4973197 171014881 /nfs/dbraw/zinc/01/48/81/171014881.db2.gz WNCXAODNAJGSOD-BDAKNGLRSA-O 1 0 183.275 0.504 40 5 ACBBRO C[N+]1(C)[C@H]2CCC[C@@H]1CNC(=O)C2 4973196 171015096 /nfs/dbraw/zinc/01/50/96/171015096.db2.gz WNCXAODNAJGSOD-DTWKUNHWSA-O 1 0 183.275 0.504 40 5 ACBBRO O=[N+]([O-])C12CC[NH+](CC1)CC2 5134167 171015647 /nfs/dbraw/zinc/01/56/47/171015647.db2.gz PIFGZPBLAQZHCC-UHFFFAOYSA-N 1 0 156.185 0.501 40 5 ACBBRO C[N+]12C[C@@H]3[C@@H](O)C[C@H]1CC[C@@H]32 5103574 171015869 /nfs/dbraw/zinc/01/58/69/171015869.db2.gz JNFUZZXXXZMRGI-YBEHEVOFSA-N 1 0 154.233 0.358 40 5 ACBBRO C[N+](C)(C)[C@H]1C=CS(=O)(=O)C1 6519633 171020608 /nfs/dbraw/zinc/02/06/08/171020608.db2.gz QXGDJKDLFLZTFD-ZETCQYMHSA-N 1 0 176.261 0.003 40 5 ACBBRO C[N+]1(CCO)[C@H]2CC[C@@H]1CC(O)C2 12403067 171025916 /nfs/dbraw/zinc/02/59/16/171025916.db2.gz AUINCTXTZLFRNJ-IXBNRNDTSA-N 1 0 186.275 0.111 40 5 ACBBRO C[N+]1(C)[C@H]2CC[C@@H]1CC(=O)C2 17060406 171030874 /nfs/dbraw/zinc/03/08/74/171030874.db2.gz QSBSYQLWQDWROE-OCAPTIKFSA-N 1 0 154.233 0.957 40 5 ACBBRO C[N+]1(C)[C@@H]2CSC[C@H]1CC(O)C2 17003859 171031448 /nfs/dbraw/zinc/03/14/48/171031448.db2.gz QHXSVYMPAFCGOL-JVHMLUBASA-N 1 0 188.316 0.702 40 5 ACBBRO C[N+]1(C)[C@H]2CC[C@@H]1CC(O)C2 17003611 171031615 /nfs/dbraw/zinc/03/16/15/171031615.db2.gz RRDNENJAOYUEAK-JVHMLUBASA-N 1 0 156.249 0.749 40 5 ACBBRO C[N+]12CN3CN(C1)CP(=O)(C3)C2 19319063 171033710 /nfs/dbraw/zinc/03/37/10/171033710.db2.gz WDXKAWGLTIRUNG-UHFFFAOYSA-N 1 0 188.191 0.186 40 5 ACBBRO C[N+]12CN3CN(CP(C3)C1)C2 19319061 171033727 /nfs/dbraw/zinc/03/37/27/171033727.db2.gz QQPRAGOSBJBHPK-UHFFFAOYSA-N 1 0 172.192 0.305 40 5 ACBBRO C[N+]12CCCC[C@H]1CC(=O)NCC2 71785281 171108410 /nfs/dbraw/zinc/10/84/10/171108410.db2.gz GCEWMGFMEGCHQV-QHGLUPRGSA-O 1 0 183.275 0.505 40 5 ACBBRO C[N+]1(C)[C@H]2CCCC[C@@H]1CNC(=O)C2 71785367 171108413 /nfs/dbraw/zinc/10/84/13/171108413.db2.gz WWSUKVPOVNICAD-VHSXEESVSA-O 1 0 197.302 0.894 40 5 ACBBRO C[N+]12CCCC[C@@H]1CNC(=O)CC2 71785282 171108424 /nfs/dbraw/zinc/10/84/24/171108424.db2.gz XZANKJFLTAKDDW-PKEIRNPWSA-O 1 0 183.275 0.505 40 5 ACBBRO C[N+]12CCC[C@@H]1CC(=O)NCC2 71785278 171108427 /nfs/dbraw/zinc/10/84/27/171108427.db2.gz NSJNXTNRNAJDOT-RZZZFEHKSA-O 1 0 169.248 0.115 40 5 ACBBRO C[N+]1(C)[C@H]2C=CC[C@@H]1COC2 71785294 171108631 /nfs/dbraw/zinc/10/86/31/171108631.db2.gz OQOXBOAQKBYUEA-DTWKUNHWSA-N 1 0 154.233 0.790 40 5 ACBBRO C[N+]1(C)[C@H]2CC=C[C@@H]1COC2 71785293 171108656 /nfs/dbraw/zinc/10/86/56/171108656.db2.gz OQOXBOAQKBYUEA-BDAKNGLRSA-N 1 0 154.233 0.790 40 5 ACBBRO C[N+]1(C)[C@H]2CCCC[C@@H]1CC(=O)NC2 71785368 171108695 /nfs/dbraw/zinc/10/86/95/171108695.db2.gz WWSUKVPOVNICAD-ZJUUUORDSA-O 1 0 197.302 0.894 40 5 ACBBRO C[N+]1(C)[C@@H]2COC[C@H]1CC(=O)C2 71785295 171108717 /nfs/dbraw/zinc/10/87/17/171108717.db2.gz YMCAQQMORKERDU-OCAPTIKFSA-N 1 0 170.232 0.193 40 5 ACBBRO C[N+]12CCCC[C@@H]1CC(=O)NCC2 71785280 171108723 /nfs/dbraw/zinc/10/87/23/171108723.db2.gz GCEWMGFMEGCHQV-PKEIRNPWSA-O 1 0 183.275 0.505 40 5 ACBBRO C[N+]12CCC[C@H]1CC(=O)NCC2 71785279 171108779 /nfs/dbraw/zinc/10/87/79/171108779.db2.gz NSJNXTNRNAJDOT-YMNIQAILSA-O 1 0 169.248 0.115 40 5 ACBBRO C[N+]12CCCC[C@H]1CNC(=O)CC2 71785283 171108805 /nfs/dbraw/zinc/10/88/05/171108805.db2.gz XZANKJFLTAKDDW-QHGLUPRGSA-O 1 0 183.275 0.505 40 5 ACBBRO C[N+]1(C)CC=C(N2CCOCC2)CC1 73351235 171111941 /nfs/dbraw/zinc/11/19/41/171111941.db2.gz VTJAFLLRROFQPM-UHFFFAOYSA-N 1 0 197.302 0.154 40 5 ACBBRO C[N+]1(CCO)CCCCC1 3023895 171161974 /nfs/dbraw/zinc/16/19/74/171161974.db2.gz OREKCTYCBSSFON-UHFFFAOYSA-N 1 0 144.238 0.609 40 5 ACBBRO C[N+](C)(C)c1ncnc2[nH]cnc12 12343993 171166897 /nfs/dbraw/zinc/16/68/97/171166897.db2.gz GHICAOUDDJDPOX-UHFFFAOYSA-N 1 0 178.219 0.550 40 5 ACBBRO C[N+]1(C)CCOCC1 1720066 171208263 /nfs/dbraw/zinc/20/82/63/171208263.db2.gz VAJZCFLYJRMBFN-UHFFFAOYSA-N 1 0 116.184 0.093 40 5 in-vitro ACBBRO [NH3+]CCNCc1ccc([N+](=O)[O-])cc1 37712616 325600278 /nfs/dbraw/zinc/60/02/78/325600278.db2.gz GTABIVQKUMXCSY-UHFFFAOYSA-N 1 0 195.222 0.643 40 5 ACBBRO CC(C)[N@+]1(C)C[C@@H](C)[C@@H](O)N1C=O 254445032 325636760 /nfs/dbraw/zinc/63/67/60/325636760.db2.gz UECGMLTZKZONKK-KKZNHRDASA-N 1 0 187.263 0.183 40 5 ACBBRO CC(C)[N@+]1(C)C[C@@H](C)[C@H](O)N1C=O 254445038 325636816 /nfs/dbraw/zinc/63/68/16/325636816.db2.gz UECGMLTZKZONKK-YWVKMMECSA-N 1 0 187.263 0.183 40 5 ACBBRO C[N+](C)(C)C[C@H]1CCC[C@H]1O 27625 342924022 /nfs/dbraw/zinc/92/40/22/342924022.db2.gz DJBWPLFWERXAHG-RKDXNWHRSA-N 1 0 158.265 0.854 40 5 ACBBRO C[N+](C)(C)C[C@@H]1CCC[C@@H]1O 27628 342924051 /nfs/dbraw/zinc/92/40/51/342924051.db2.gz DJBWPLFWERXAHG-IUCAKERBSA-N 1 0 158.265 0.854 40 5 ACBBRO C[N+](C)(C)C[C@H]1CCC[C@@H]1O 27627 342924198 /nfs/dbraw/zinc/92/41/98/342924198.db2.gz DJBWPLFWERXAHG-BDAKNGLRSA-N 1 0 158.265 0.854 40 5 ACBBRO C[N+](C)(C)C[C@@H]1CCC[C@H]1O 27626 342924284 /nfs/dbraw/zinc/92/42/84/342924284.db2.gz DJBWPLFWERXAHG-DTWKUNHWSA-N 1 0 158.265 0.854 40 5 ACBBRO CC(C)[N+]1(C)CCOCC1 1557598 342947076 /nfs/dbraw/zinc/94/70/76/342947076.db2.gz SBHMWCIDMKXSTC-UHFFFAOYSA-N 1 0 144.238 0.872 40 5 ACBBRO C[N+](C)(C)c1ncncn1 1578940 342948891 /nfs/dbraw/zinc/94/88/91/342948891.db2.gz IAXLIBRHCROUGP-UHFFFAOYSA-N 1 0 139.182 0.068 40 5 ACBBRO CC[N+](C)(CC)CC[N+](=O)[O-] 1596844 342950465 /nfs/dbraw/zinc/95/04/65/342950465.db2.gz PRDQIRIKLRHJRH-UHFFFAOYSA-N 1 0 161.225 0.750 40 5 ACBBRO C[N+](C)(C)C[C@H]1COCCO1 1596405 342950476 /nfs/dbraw/zinc/95/04/76/342950476.db2.gz JCIKVKWNYHGCIB-QMMMGPOBSA-N 1 0 160.237 0.108 40 5 ACBBRO C[N+]12CCC[C@@H]1CC2 1609756 342951894 /nfs/dbraw/zinc/95/18/94/342951894.db2.gz 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/nfs/dbraw/zinc/95/91/13/342959113.db2.gz SRNYBWIINIZODS-UHFFFAOYSA-N 1 0 144.238 0.873 40 5 ACBBRO CC[N+](C)(CC)CCO 1733921 342963158 /nfs/dbraw/zinc/96/31/58/342963158.db2.gz BKMLGCPWXVBXHY-UHFFFAOYSA-N 1 0 132.227 0.465 40 5 ACBBRO CC[N+](CC)(CC)CCNC(C)=O 1755894 342963701 /nfs/dbraw/zinc/96/37/01/342963701.db2.gz GNDGQGGOOSLVSC-UHFFFAOYSA-O 1 0 187.307 0.999 40 5 ACBBRO C[n+]1cccc([N+](=O)[O-])c1 3165491 342981534 /nfs/dbraw/zinc/98/15/34/342981534.db2.gz YZPXYIOAOCJBRV-UHFFFAOYSA-N 1 0 139.134 0.419 40 5 ACBBRO CC(C)[N+]1(C)C[C@@H](C)[C@@H](O)N1C=O 5530563 343004740 /nfs/dbraw/zinc/00/47/40/343004740.db2.gz UECGMLTZKZONKK-RUZZIDMASA-N 1 0 187.263 0.183 40 5 ACBBRO CC(C)[N+]1(C)C[C@H](C)[C@@H](O)N1C=O 5534370 343004743 /nfs/dbraw/zinc/00/47/43/343004743.db2.gz UECGMLTZKZONKK-VUHGHZMFSA-N 1 0 187.263 0.183 40 5 ACBBRO CC(C)[N+]1(C)[C@@H](C)C[C@H](O)N1C=O 6795781 343016472 /nfs/dbraw/zinc/01/64/72/343016472.db2.gz BRIQKCIFOCLKLX-HBEAOTSJSA-N 1 0 187.263 0.325 40 5 ACBBRO CC(C)[N+]1(C)[C@H](C)C[C@H](O)N1C=O 6795146 343016515 /nfs/dbraw/zinc/01/65/15/343016515.db2.gz BRIQKCIFOCLKLX-VFXVZZSQSA-N 1 0 187.263 0.325 40 5 ACBBRO CCCC[N+](C)(C)CCO 22058079 343078067 /nfs/dbraw/zinc/07/80/67/343078067.db2.gz OFKCUKBBQZATTA-UHFFFAOYSA-N 1 0 146.254 0.855 40 5 ACBBRO C[N+](C)(C)CCOF 33711515 343106345 /nfs/dbraw/zinc/10/63/45/343106345.db2.gz DVHGPIMFZATVOV-UHFFFAOYSA-N 1 0 122.163 0.594 40 5 ACBBRO CCn1nc([N+](=O)[O-])cc1C[NH2+]C 72209735 343563600 /nfs/dbraw/zinc/56/36/00/343563600.db2.gz OUZPALNPICAZLV-UHFFFAOYSA-N 1 0 184.199 0.531 40 5 ACBBRO [NH3+][C@H](CO)Cc1cccc([N+](=O)[O-])c1 141937111 344009297 /nfs/dbraw/zinc/00/92/97/344009297.db2.gz SNRJFODLMSOJIX-QMMMGPOBSA-N 1 0 196.206 0.457 40 5 ACBBRO [NH3+][C@@H](CO)Cc1cccc([N+](=O)[O-])c1 142299118 344011490 /nfs/dbraw/zinc/01/14/90/344011490.db2.gz SNRJFODLMSOJIX-MRVPVSSYSA-N 1 0 196.206 0.457 40 5 ACBBRO CNC(=[NH2+])Nc1ccc([N+](=O)[O-])cn1 225239953 344478331 /nfs/dbraw/zinc/47/83/31/344478331.db2.gz DSDOGKHXSNSWEV-UHFFFAOYSA-N 1 0 195.182 0.556 40 5 ACBBRO O=[N+]([O-])c1cccc(C[NH2+]CCO)c1 16399857 351380418 /nfs/dbraw/zinc/38/04/18/351380418.db2.gz OGOJCOWNOXOGRY-UHFFFAOYSA-N 1 0 196.206 0.677 40 5 ACBBRO O=[N+]([O-])c1ccc(C[NH2+]CCO)cc1 16401594 351380603 /nfs/dbraw/zinc/38/06/03/351380603.db2.gz OXRGWCYTZJGQTP-UHFFFAOYSA-N 1 0 196.206 0.677 40 5 ACBBRO CC(C)[N@@+]1(C)C[C@@H](C)[C@@H](O)N1C=O 254445030 351847054 /nfs/dbraw/zinc/84/70/54/351847054.db2.gz UECGMLTZKZONKK-FXPVBKGRSA-N 1 0 187.263 0.183 40 5 ACBBRO CC(C)[N@@+]1(C)C[C@@H](C)[C@H](O)N1C=O 254445034 351847085 /nfs/dbraw/zinc/84/70/85/351847085.db2.gz UECGMLTZKZONKK-WCABBAIRSA-N 1 0 187.263 0.183 40 5 ACBBRO CCC[NH2+]Cc1cc([N+](=O)[O-])nn1C 408715341 352157822 /nfs/dbraw/zinc/15/78/22/352157822.db2.gz AYGSLSHMOZXCPZ-UHFFFAOYSA-N 1 0 198.226 0.828 40 5 ACBBRO C[NH2+]Cc1cc([N+](=O)[O-])n(C)n1 408716198 352158413 /nfs/dbraw/zinc/15/84/13/352158413.db2.gz JYHIOHZYONYJNH-UHFFFAOYSA-N 1 0 170.172 0.048 40 5 ACBBRO CC[NH2+]Cc1cc([N+](=O)[O-])nn1C 408716360 352158504 /nfs/dbraw/zinc/15/85/04/352158504.db2.gz LWYCOMWWNGOSKD-UHFFFAOYSA-N 1 0 184.199 0.438 40 5 ACBBRO CC(C)[NH2+]Cc1cc([N+](=O)[O-])nn1C 408716595 352158621 /nfs/dbraw/zinc/15/86/21/352158621.db2.gz OPUYXGQWCMAOAV-UHFFFAOYSA-N 1 0 198.226 0.826 40 5 ACBBRO Cn1nc([N+](=O)[O-])cc1C[NH2+]C1CC1 408717373 352159102 /nfs/dbraw/zinc/15/91/02/352159102.db2.gz YZZHTZBEDLYVMV-UHFFFAOYSA-N 1 0 196.210 0.580 40 5 ACBBRO COc1cc([N+](=O)[O-])ccc1C(N)=[NH2+] 228967991 522973705 /nfs/dbraw/zinc/97/37/05/522973705.db2.gz KPJJVFPBZPNPSS-UHFFFAOYSA-N 1 0 195.178 0.887 40 5 ACBBRO