smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1nnc(Nc2cc(F)cc([N+](=O)[O-])c2)o1 ZINC001216480526 971092388 /nfs/dbraw/zinc/09/23/88/971092388.db2.gz CZSIUVMBUSRIRV-UHFFFAOYSA-N 0 2 238.178 2.169 20 5 BEBDLN CCO[C@H](C)COc1cccc(O)c1[N+](=O)[O-] ZINC001225619912 974599106 /nfs/dbraw/zinc/59/91/06/974599106.db2.gz KLGQCNUBBJIXFK-MRVPVSSYSA-N 0 2 241.243 2.104 20 5 BEBDLN O=[N+]([O-])c1c(O)cccc1OC1CC=CC1 ZINC001225623871 974600888 /nfs/dbraw/zinc/60/08/88/974600888.db2.gz UGRDWXYCQUMCKB-UHFFFAOYSA-N 0 2 221.212 2.398 20 5 BEBDLN CCCc1nnc(-c2cc(O)ccc2[N+](=O)[O-])o1 ZINC001254026563 986465148 /nfs/dbraw/zinc/46/51/48/986465148.db2.gz UNLXFJYNHBIIMQ-UHFFFAOYSA-N 0 2 249.226 2.303 20 5 BEBDLN O=[N+]([O-])c1cnc(NCCCC2CCC2)s1 ZINC000596480025 348556618 /nfs/dbraw/zinc/55/66/18/348556618.db2.gz YMEVOROLMMINGG-UHFFFAOYSA-N 0 2 241.316 2.465 20 5 BEBDLN CCCCC(=O)Nc1cc([N+](=O)[O-])ccc1O ZINC000036342668 360943315 /nfs/dbraw/zinc/94/33/15/360943315.db2.gz BPISUEMMSVDYSN-UHFFFAOYSA-N 0 2 238.243 2.429 20 5 BEBDLN CC1=NN(c2cccc([N+](=O)[O-])c2C)C(=O)[C@@H]1C ZINC000601939469 371776703 /nfs/dbraw/zinc/77/67/03/371776703.db2.gz KXOQGEVYFUIKMP-SSDOTTSWSA-N 0 2 247.254 2.262 20 5 BEBDLN C/C=C(\C)C(=O)Nc1cc([N+](=O)[O-])ccc1O ZINC000180765344 642813165 /nfs/dbraw/zinc/81/31/65/642813165.db2.gz CRFUXTAGBKWLEE-XVNBXDOJSA-N 0 2 236.227 2.205 20 5 BEBDLN Cc1ccccc1-c1noc([C@@H]2C[C@H]2[N+](=O)[O-])n1 ZINC000841736467 645227743 /nfs/dbraw/zinc/22/77/43/645227743.db2.gz ONTFJENYCYEFBI-NXEZZACHSA-N 0 2 245.238 2.178 20 5 BEBDLN CCCc1nnc(-c2c(O)cccc2[N+](=O)[O-])o1 ZINC001254026662 969454546 /nfs/dbraw/zinc/45/45/46/969454546.db2.gz XUIACGQCDBYULN-UHFFFAOYSA-N 0 2 249.226 2.303 20 5 BEBDLN CC(C)OCCOc1cccc(O)c1[N+](=O)[O-] ZINC001225621051 974596605 /nfs/dbraw/zinc/59/66/05/974596605.db2.gz AFUYWOYDPKQWMX-UHFFFAOYSA-N 0 2 241.243 2.104 20 5 BEBDLN O=C(Nc1ccc(O)c([N+](=O)[O-])c1)C12CC(C1)C2 ZINC000599749869 349253495 /nfs/dbraw/zinc/25/34/95/349253495.db2.gz DNZBFSDAYXDDQU-UHFFFAOYSA-N 0 2 248.238 2.039 20 5 BEBDLN C/C=C/C=C\C(=O)Nc1cc([N+](=O)[O-])ccc1O ZINC000385162812 356912885 /nfs/dbraw/zinc/91/28/85/356912885.db2.gz VENQZXBYEUITFG-IAROGAJJSA-N 0 2 248.238 2.371 20 5 BEBDLN CC(C)CC(=O)Nc1cc([N+](=O)[O-])ccc1O ZINC000036342670 360943269 /nfs/dbraw/zinc/94/32/69/360943269.db2.gz VWEJICMZWHCRJK-UHFFFAOYSA-N 0 2 238.243 2.285 20 5 BEBDLN CC(C)CC(=O)Nc1ccc(O)c([N+](=O)[O-])c1 ZINC000183916717 386067205 /nfs/dbraw/zinc/06/72/05/386067205.db2.gz YTYAVLZNEWPBGQ-UHFFFAOYSA-N 0 2 238.243 2.285 20 5 BEBDLN O=C(Nc1cc([N+](=O)[O-])ccc1O)C1CCC1 ZINC000075288496 387079718 /nfs/dbraw/zinc/07/97/18/387079718.db2.gz XGHCDDOPSLKUPA-UHFFFAOYSA-N 0 2 236.227 2.039 20 5 BEBDLN CC1(c2noc([C@@H]3C[C@H]3[N+](=O)[O-])n2)CCCC1 ZINC000858854516 588978815 /nfs/dbraw/zinc/97/88/15/588978815.db2.gz CDROXDOWVAJYIK-HTQZYQBOSA-N 0 2 237.259 2.034 20 5 BEBDLN C[C@@H](Oc1cccc(O)c1[N+](=O)[O-])C1CC1 ZINC001225623549 974597123 /nfs/dbraw/zinc/59/71/23/974597123.db2.gz PTKVUUOMCIUEOE-SSDOTTSWSA-N 0 2 223.228 2.478 20 5 BEBDLN CC[C@H](C)Oc1cccc(O)c1[N+](=O)[O-] ZINC001225624391 974600841 /nfs/dbraw/zinc/60/08/41/974600841.db2.gz XSGWZTKNPQWAAL-ZETCQYMHSA-N 0 2 211.217 2.478 20 5 BEBDLN O=[N+]([O-])c1c(O)cccc1O[C@@H]1C[C@H]2C[C@H]2C1 ZINC001225620979 974602761 /nfs/dbraw/zinc/60/27/61/974602761.db2.gz YWAIYHJODCQGNN-AYMMMOKOSA-N 0 2 235.239 2.478 20 5 BEBDLN Cc1cnc(Nc2ccc([N+](=O)[O-])nc2)o1 ZINC001203560504 979757769 /nfs/dbraw/zinc/75/77/69/979757769.db2.gz MJCYJENGXNVDCE-UHFFFAOYSA-N 0 2 220.188 2.030 20 5 BEBDLN O=C(Nc1cc([N+](=O)[O-])ccc1O)C12CC(C1)C2 ZINC000599714401 349251344 /nfs/dbraw/zinc/25/13/44/349251344.db2.gz UZXRBHGXCXEZAT-UHFFFAOYSA-N 0 2 248.238 2.039 20 5 BEBDLN O=C(Nc1ccc(O)c([N+](=O)[O-])c1)c1ccoc1 ZINC000183905614 367057716 /nfs/dbraw/zinc/05/77/16/367057716.db2.gz YCQXYTPKNDGYSE-UHFFFAOYSA-N 0 2 248.194 2.146 20 5 BEBDLN CC1=NN(c2cc([N+](=O)[O-])ccc2C)C(=O)[C@@H]1C ZINC000601935397 371777571 /nfs/dbraw/zinc/77/75/71/371777571.db2.gz JHFLKCIFKYTULI-MRVPVSSYSA-N 0 2 247.254 2.262 20 5 BEBDLN O=C(CC1CC1)Nc1ccc(O)c([N+](=O)[O-])c1 ZINC000166131222 384167476 /nfs/dbraw/zinc/16/74/76/384167476.db2.gz VTOOPGXQEDNUAE-UHFFFAOYSA-N 0 2 236.227 2.039 20 5 BEBDLN CCCCC(=O)Nc1ccc(O)c([N+](=O)[O-])c1 ZINC000183914800 386067827 /nfs/dbraw/zinc/06/78/27/386067827.db2.gz PLWGOIJFYHYRBL-UHFFFAOYSA-N 0 2 238.243 2.429 20 5 BEBDLN CC1(C(=O)Nc2ccc(O)c([N+](=O)[O-])c2)CC1 ZINC000186020280 387498562 /nfs/dbraw/zinc/49/85/62/387498562.db2.gz OOIFBKQCRDDLHS-UHFFFAOYSA-N 0 2 236.227 2.039 20 5 BEBDLN CC[C@H](O)CNc1ccc(Cl)cc1[N+](=O)[O-] ZINC000123418132 388732442 /nfs/dbraw/zinc/73/24/42/388732442.db2.gz MXSGGLDTSDPHSZ-QMMMGPOBSA-N 0 2 244.678 2.431 20 5 BEBDLN CC[C@H](C)C(=O)Nc1cc([N+](=O)[O-])ccc1O ZINC000021028235 171254600 /nfs/dbraw/zinc/25/46/00/171254600.db2.gz IOHAXXNRFVXNCE-ZETCQYMHSA-N 0 2 238.243 2.285 20 5 BEBDLN CCC[C@@H](C)c1noc([C@@H]2C[C@H]2[N+](=O)[O-])n1 ZINC000842490045 588030248 /nfs/dbraw/zinc/03/02/48/588030248.db2.gz IQDQTIXIWFYCRK-BWZBUEFSSA-N 0 2 225.248 2.106 20 5 BEBDLN CCC(CC)c1noc([C@@H]2C[C@H]2[N+](=O)[O-])n1 ZINC000842494766 588030673 /nfs/dbraw/zinc/03/06/73/588030673.db2.gz YVDUAKBQSKOIEZ-HTQZYQBOSA-N 0 2 225.248 2.106 20 5 BEBDLN O=[N+]([O-])c1cccc(O)c1-c1nnc(C2CC2)o1 ZINC001254120211 969509020 /nfs/dbraw/zinc/50/90/20/969509020.db2.gz MHRWALQKJRARHI-UHFFFAOYSA-N 0 2 247.210 2.228 20 5 BEBDLN O=[N+]([O-])c1c(O)cccc1O[C@H]1C=CCC1 ZINC001225620142 974596809 /nfs/dbraw/zinc/59/68/09/974596809.db2.gz NJGHGTQIVFSMLS-QMMMGPOBSA-N 0 2 221.212 2.398 20 5 BEBDLN CCOC[C@@H](C)Oc1cccc(O)c1[N+](=O)[O-] ZINC001225620777 974601385 /nfs/dbraw/zinc/60/13/85/974601385.db2.gz UYHNJUHYIQNWDA-MRVPVSSYSA-N 0 2 241.243 2.104 20 5 BEBDLN CC[C@H](COc1cccc(O)c1[N+](=O)[O-])OC ZINC001225620785 974602150 /nfs/dbraw/zinc/60/21/50/974602150.db2.gz VEADYYLCEDYRLY-MRVPVSSYSA-N 0 2 241.243 2.104 20 5 BEBDLN O=C(/C=C/C1CC1)Nc1cc([N+](=O)[O-])ccc1O ZINC000089541015 344250210 /nfs/dbraw/zinc/25/02/10/344250210.db2.gz BDJWPRKVZIMKJN-ZZXKWVIFSA-N 0 2 248.238 2.205 20 5 BEBDLN O=C(Nc1ccc(O)c([N+](=O)[O-])c1)[C@@H]1CC12CC2 ZINC000421805882 192384288 /nfs/dbraw/zinc/38/42/88/192384288.db2.gz YBUJKMBNWJJWJF-QMMMGPOBSA-N 0 2 248.238 2.039 20 5 BEBDLN CCC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)[C@H]1C ZINC000110470999 369827293 /nfs/dbraw/zinc/82/72/93/369827293.db2.gz WEGGQTJIVKEPQQ-QMMMGPOBSA-N 0 2 247.254 2.344 20 5 BEBDLN CC1(C(=O)Nc2cc([N+](=O)[O-])ccc2O)CC1 ZINC000180774137 384771180 /nfs/dbraw/zinc/77/11/80/384771180.db2.gz XRSUOVPOQROKCM-UHFFFAOYSA-N 0 2 236.227 2.039 20 5 BEBDLN Cc1ccc(-c2noc([C@@H]3C[C@H]3[N+](=O)[O-])n2)cc1 ZINC000841736214 645229182 /nfs/dbraw/zinc/22/91/82/645229182.db2.gz HKOXHDIZDAYANB-NXEZZACHSA-N 0 2 245.238 2.178 20 5 BEBDLN CC[C@H](COC)Oc1cccc(O)c1[N+](=O)[O-] ZINC001225619724 974597564 /nfs/dbraw/zinc/59/75/64/974597564.db2.gz HXERHUSTJQXKTB-MRVPVSSYSA-N 0 2 241.243 2.104 20 5 BEBDLN Cc1[nH]c(=NOCC(C)C)ccc1[N+](=O)[O-] ZINC000276287135 180022724 /nfs/dbraw/zinc/02/27/24/180022724.db2.gz XVJPLADKQCLTFO-UHFFFAOYSA-N 0 2 225.248 2.298 20 5 BEBDLN CC[C@@H](C)C(=O)Nc1cc([N+](=O)[O-])ccc1O ZINC000021028227 371357808 /nfs/dbraw/zinc/35/78/08/371357808.db2.gz IOHAXXNRFVXNCE-SSDOTTSWSA-N 0 2 238.243 2.285 20 5 BEBDLN O=C(CC1CC1)Nc1cc([N+](=O)[O-])ccc1O ZINC000221010549 383982958 /nfs/dbraw/zinc/98/29/58/383982958.db2.gz FUSXQHCJFXBVPI-UHFFFAOYSA-N 0 2 236.227 2.039 20 5 BEBDLN O=[N+]([O-])[C@@H]1C[C@H]1c1nc(-c2ccccc2F)no1 ZINC000841742883 587973673 /nfs/dbraw/zinc/97/36/73/587973673.db2.gz HDNRSUKVIBMVLM-VXNVDRBHSA-N 0 2 249.201 2.008 20 5 BEBDLN CCCc1nnc(-c2ccc([N+](=O)[O-])cc2O)o1 ZINC001254026526 969450221 /nfs/dbraw/zinc/45/02/21/969450221.db2.gz TUVYCGLYQSIGJW-UHFFFAOYSA-N 0 2 249.226 2.303 20 5 BEBDLN O=[N+]([O-])c1cc(/C=C/c2ccncn2)ccc1O ZINC000157326888 398224293 /nfs/dbraw/zinc/22/42/93/398224293.db2.gz UPSZOUIFLNMFKV-HNQUOIGGSA-N 0 2 243.222 2.261 20 5 BEBDLN CCC1=NN(c2cccc([N+](=O)[O-])c2)C(=O)[C@@H]1C ZINC000110471037 369827943 /nfs/dbraw/zinc/82/79/43/369827943.db2.gz QILPQOPLYOLATP-MRVPVSSYSA-N 0 2 247.254 2.344 20 5 BEBDLN CC(C)(C)CCc1noc([C@@H]2C[C@H]2[N+](=O)[O-])n1 ZINC000842503892 588031481 /nfs/dbraw/zinc/03/14/81/588031481.db2.gz OHACRSCJARUDCJ-HTQZYQBOSA-N 0 2 239.275 2.181 20 5 BEBDLN CO[C@H](C)CCOc1cccc(O)c1[N+](=O)[O-] ZINC001225619626 974598262 /nfs/dbraw/zinc/59/82/62/974598262.db2.gz FOVNXLQINZPTRA-MRVPVSSYSA-N 0 2 241.243 2.104 20 5 BEBDLN O=[N+]([O-])c1ccc(O)cc1-c1nnc(C2CC2)o1 ZINC001254120535 969509848 /nfs/dbraw/zinc/50/98/48/969509848.db2.gz WPVFHFZDZNUQEU-UHFFFAOYSA-N 0 2 247.210 2.228 20 5 BEBDLN Cc1nsc(Nc2ccc([N+](=O)[O-])cc2)n1 ZINC001174475244 976789572 /nfs/dbraw/zinc/78/95/72/976789572.db2.gz CEFFEQUDQZHXDR-UHFFFAOYSA-N 0 2 236.256 2.498 20 5 BEBDLN O=C(Nc1cc([N+](=O)[O-])ccc1O)C1CC=CC1 ZINC000089531753 182350208 /nfs/dbraw/zinc/35/02/08/182350208.db2.gz JTWSIEHMQNBSCZ-UHFFFAOYSA-N 0 2 248.238 2.205 20 5 BEBDLN O=[N+]([O-])c1ccc(/C=C/c2ccncn2)cc1O ZINC000157279826 326265689 /nfs/dbraw/zinc/26/56/89/326265689.db2.gz YYBJLKBILUPBEO-HNQUOIGGSA-N 0 2 243.222 2.261 20 5 BEBDLN O=[N+]([O-])c1ccc(-c2nnc(C3CC3)o2)c(O)c1 ZINC001254120230 969509469 /nfs/dbraw/zinc/50/94/69/969509469.db2.gz MVIYARSZQQYJDF-UHFFFAOYSA-N 0 2 247.210 2.228 20 5 BEBDLN C[C@H](Oc1cccc(O)c1[N+](=O)[O-])C1CC1 ZINC001225623551 974599509 /nfs/dbraw/zinc/59/95/09/974599509.db2.gz PTKVUUOMCIUEOE-ZETCQYMHSA-N 0 2 223.228 2.478 20 5 BEBDLN CC[C@@H](COc1cccc(O)c1[N+](=O)[O-])OC ZINC001225620786 974602802 /nfs/dbraw/zinc/60/28/02/974602802.db2.gz VEADYYLCEDYRLY-QMMMGPOBSA-N 0 2 241.243 2.104 20 5 BEBDLN CC[C@@H](C)Oc1cccc(O)c1[N+](=O)[O-] ZINC001225620909 974603289 /nfs/dbraw/zinc/60/32/89/974603289.db2.gz XSGWZTKNPQWAAL-SSDOTTSWSA-N 0 2 211.217 2.478 20 5 BEBDLN O=C(Nc1cc([N+](=O)[O-])ccc1O)[C@H]1CC12CC2 ZINC000421793752 192382803 /nfs/dbraw/zinc/38/28/03/192382803.db2.gz XZGIDSPGRJQVLX-MRVPVSSYSA-N 0 2 248.238 2.039 20 5 BEBDLN O=C(Nc1ccc(O)c([N+](=O)[O-])c1)c1ccco1 ZINC000183899583 367057932 /nfs/dbraw/zinc/05/79/32/367057932.db2.gz ZBFAAHGTGLHJOT-UHFFFAOYSA-N 0 2 248.194 2.146 20 5 BEBDLN O=C(Nc1cc([N+](=O)[O-])ccc1O)C1=CCCC1 ZINC000092547462 371104884 /nfs/dbraw/zinc/10/48/84/371104884.db2.gz STTVZJUSHNUNEB-UHFFFAOYSA-N 0 2 248.238 2.349 20 5 BEBDLN O=C(/C=C\C1CC1)Nc1cc([N+](=O)[O-])ccc1O ZINC000492285793 384412375 /nfs/dbraw/zinc/41/23/75/384412375.db2.gz BDJWPRKVZIMKJN-UTCJRWHESA-N 0 2 248.238 2.205 20 5 BEBDLN Cc1nonc1Nc1cccc([N+](=O)[O-])c1F ZINC001210378951 957735075 /nfs/dbraw/zinc/73/50/75/957735075.db2.gz OXAWGMIEALGHHM-UHFFFAOYSA-N 0 2 238.178 2.169 20 5 BEBDLN O=[N+]([O-])c1c(O)cccc1O[C@@H]1C=CCC1 ZINC001225620141 974597665 /nfs/dbraw/zinc/59/76/65/974597665.db2.gz NJGHGTQIVFSMLS-MRVPVSSYSA-N 0 2 221.212 2.398 20 5 BEBDLN CC1=NN(c2cc([N+](=O)[O-])ccc2C)C(=O)[C@H]1C ZINC000601935399 371777883 /nfs/dbraw/zinc/77/78/83/371777883.db2.gz JHFLKCIFKYTULI-QMMMGPOBSA-N 0 2 247.254 2.262 20 5 BEBDLN O=C(Nc1ccc(O)c([N+](=O)[O-])c1)C1CCC1 ZINC000183904693 182359901 /nfs/dbraw/zinc/35/99/01/182359901.db2.gz ICMDZLSDZKNPCK-UHFFFAOYSA-N 0 2 236.227 2.039 20 5 BEBDLN O=C(Nc1ccc(O)c([N+](=O)[O-])c1)C1CC=CC1 ZINC000183907410 182360056 /nfs/dbraw/zinc/36/00/56/182360056.db2.gz TUBXMDMBPXULDS-UHFFFAOYSA-N 0 2 248.238 2.205 20 5 BEBDLN CC[C@@H](C)C(=O)Nc1ccc(O)c([N+](=O)[O-])c1 ZINC000183914874 386067640 /nfs/dbraw/zinc/06/76/40/386067640.db2.gz JKFJOJJTNIAINR-SSDOTTSWSA-N 0 2 238.243 2.285 20 5 BEBDLN CC[C@H](O)CNc1ccc([N+](=O)[O-])cc1Cl ZINC000123414849 388732243 /nfs/dbraw/zinc/73/22/43/388732243.db2.gz KUOXFZVKABVZET-QMMMGPOBSA-N 0 2 244.678 2.431 20 5 BEBDLN C/C=C/C[C@H](CO)Nc1ccc([N+](=O)[O-])cc1 ZINC000274518216 388732357 /nfs/dbraw/zinc/73/23/57/388732357.db2.gz WCDHJVGEMKEJKT-KXMPLOMGSA-N 0 2 236.271 2.334 20 5 BEBDLN CC[C@H](C)C(=O)Nc1ccc(O)c([N+](=O)[O-])c1 ZINC000183914895 171255973 /nfs/dbraw/zinc/25/59/73/171255973.db2.gz JKFJOJJTNIAINR-ZETCQYMHSA-N 0 2 238.243 2.285 20 5 BEBDLN CCS[C@H](C)c1noc([C@@H]2C[C@H]2[N+](=O)[O-])n1 ZINC000842494216 588030880 /nfs/dbraw/zinc/03/08/80/588030880.db2.gz IHYORXYTZFZWEX-FSDSQADBSA-N 0 2 243.288 2.016 20 5 BEBDLN CC[C@@H](COC)Oc1cccc(O)c1[N+](=O)[O-] ZINC001225619725 974599567 /nfs/dbraw/zinc/59/95/67/974599567.db2.gz HXERHUSTJQXKTB-QMMMGPOBSA-N 0 2 241.243 2.104 20 5 BEBDLN CC1=NN(c2ccc([N+](=O)[O-])cc2C)C(=O)[C@H]1C ZINC000601943665 349393547 /nfs/dbraw/zinc/39/35/47/349393547.db2.gz SUOXVURZABAREW-QMMMGPOBSA-N 0 2 247.254 2.262 20 5 BEBDLN C[C@H](c1noc([C@@H]2C[C@H]2[N+](=O)[O-])n1)C(C)(C)C ZINC000842494860 588030950 /nfs/dbraw/zinc/03/09/50/588030950.db2.gz GCOLGSPJVCICLS-BWZBUEFSSA-N 0 2 239.275 2.352 20 5 BEBDLN CCO[C@@H](C)COc1cccc(O)c1[N+](=O)[O-] ZINC001225619913 974597766 /nfs/dbraw/zinc/59/77/66/974597766.db2.gz KLGQCNUBBJIXFK-QMMMGPOBSA-N 0 2 241.243 2.104 20 5 BEBDLN O=[N+]([O-])c1c(O)cccc1OC1CCC1 ZINC001225622697 974600855 /nfs/dbraw/zinc/60/08/55/974600855.db2.gz JCSLNQQGWMBXCU-UHFFFAOYSA-N 0 2 209.201 2.232 20 5 BEBDLN CCOC[C@H](C)Oc1cccc(O)c1[N+](=O)[O-] ZINC001225620778 974602384 /nfs/dbraw/zinc/60/23/84/974602384.db2.gz UYHNJUHYIQNWDA-QMMMGPOBSA-N 0 2 241.243 2.104 20 5 BEBDLN O=C(C=C1CCC1)Nc1cc([N+](=O)[O-])ccc1O ZINC000092547021 388591100 /nfs/dbraw/zinc/59/11/00/388591100.db2.gz HZWJXUIDGGTYBT-UHFFFAOYSA-N 0 2 248.238 2.349 20 5 BEBDLN CCN(C(=O)[C@@H]1C[C@H]1[N+](=O)[O-])c1cccc(C)c1 ZINC000840259255 586579501 /nfs/dbraw/zinc/57/95/01/586579501.db2.gz JXRAFEPYDPKQCL-VXGBXAGGSA-N 0 2 248.282 2.013 20 5 BEBDLN CCN(C(=O)[C@@H]1C[C@H]1[N+](=O)[O-])c1ccc(C)cc1 ZINC000840262641 586582456 /nfs/dbraw/zinc/58/24/56/586582456.db2.gz YZEWFZAYUJTBBP-VXGBXAGGSA-N 0 2 248.282 2.013 20 5 BEBDLN O=[N+]([O-])[C@@H]1C[C@H]1c1nc(C2CCCCC2)no1 ZINC000841731986 587973311 /nfs/dbraw/zinc/97/33/11/587973311.db2.gz JKFGXUCQEVFOOO-RKDXNWHRSA-N 0 2 237.259 2.250 20 5 BEBDLN C[C@@H](c1noc([C@@H]2C[C@H]2[N+](=O)[O-])n1)C(C)(C)C ZINC000842494861 588030845 /nfs/dbraw/zinc/03/08/45/588030845.db2.gz GCOLGSPJVCICLS-XLPZGREQSA-N 0 2 239.275 2.352 20 5 BEBDLN O=[N+]([O-])c1c(O)cc(O)cc1O[C@H]1C=CCC1 ZINC001228974665 1169643458 /nfs/dbraw/zinc/64/34/58/1169643458.db2.gz VQVJOZFNIZAVGS-QMMMGPOBSA-N 0 2 237.211 2.103 20 5 BEBDLN O=[N+]([O-])c1c(O)cccc1OC1CC(F)(F)C1 ZINC001225619879 974596649 /nfs/dbraw/zinc/59/66/49/974596649.db2.gz JJXJOMJVBXKMOP-UHFFFAOYSA-N 0 2 245.181 2.477 20 5 BEBDLN C=C/C=C/CC(=O)Nc1cc([N+](=O)[O-])ccc1O ZINC001556081055 990804862 /nfs/dbraw/zinc/80/48/62/990804862.db2.gz GBNHMVNRPONRPE-ONEGZZNKSA-N 0 2 248.238 2.371 20 5 BEBDLN CCC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)[C@@H]1C ZINC000110470996 369827265 /nfs/dbraw/zinc/82/72/65/369827265.db2.gz WEGGQTJIVKEPQQ-MRVPVSSYSA-N 0 2 247.254 2.344 20 5 BEBDLN CC1=NN(c2cccc([N+](=O)[O-])c2C)C(=O)[C@H]1C ZINC000601939470 371778285 /nfs/dbraw/zinc/77/82/85/371778285.db2.gz KXOQGEVYFUIKMP-ZETCQYMHSA-N 0 2 247.254 2.262 20 5 BEBDLN O=[N+]([O-])[C@@H]1C[C@H]1c1nc(-c2ccc(F)cc2)no1 ZINC000841730382 587973147 /nfs/dbraw/zinc/97/31/47/587973147.db2.gz MITKMQYEWWDQDN-RKDXNWHRSA-N 0 2 249.201 2.008 20 5 BEBDLN CC(C)=CC(=O)Nc1cc([N+](=O)[O-])ccc1O ZINC000075290260 641751308 /nfs/dbraw/zinc/75/13/08/641751308.db2.gz LMWBVDTXJOSLJA-UHFFFAOYSA-N 0 2 236.227 2.205 20 5 BEBDLN O=[N+]([O-])c1c(O)cc(O)cc1O[C@@H]1C=CCC1 ZINC001228974664 1169643582 /nfs/dbraw/zinc/64/35/82/1169643582.db2.gz VQVJOZFNIZAVGS-MRVPVSSYSA-N 0 2 237.211 2.103 20 5 BEBDLN O=C(Nc1cc([N+](=O)[O-])ccc1O)[C@@H]1CC12CC2 ZINC000421793753 192382617 /nfs/dbraw/zinc/38/26/17/192382617.db2.gz XZGIDSPGRJQVLX-QMMMGPOBSA-N 0 2 248.238 2.039 20 5 BEBDLN CC1=NN(c2ccc([N+](=O)[O-])cc2C)C(=O)[C@@H]1C ZINC000601943664 349393173 /nfs/dbraw/zinc/39/31/73/349393173.db2.gz SUOXVURZABAREW-MRVPVSSYSA-N 0 2 247.254 2.262 20 5 BEBDLN CC(C)(C)C(=O)Nc1cc([N+](=O)[O-])ccc1O ZINC000036342679 360943415 /nfs/dbraw/zinc/94/34/15/360943415.db2.gz JDLKUJBTAWEJKF-UHFFFAOYSA-N 0 2 238.243 2.285 20 5 BEBDLN C/C=C/C[C@@H](CO)Nc1ccccc1[N+](=O)[O-] ZINC000274512088 388732134 /nfs/dbraw/zinc/73/21/34/388732134.db2.gz UWFNNYILFXKYRN-PBKGFPTLSA-N 0 2 236.271 2.334 20 5 BEBDLN O=[N+]([O-])c1ccc(/C=C\c2ccncn2)cc1O ZINC000255263239 322920265 /nfs/dbraw/zinc/92/02/65/322920265.db2.gz YYBJLKBILUPBEO-IWQZZHSRSA-N 0 2 243.222 2.261 20 5 BEBDLN O=[N+]([O-])c1cc(/C=C\c2ccncn2)ccc1O ZINC000255828552 322940354 /nfs/dbraw/zinc/94/03/54/322940354.db2.gz UPSZOUIFLNMFKV-IWQZZHSRSA-N 0 2 243.222 2.261 20 5 BEBDLN CCC[C@H](C)c1noc([C@@H]2C[C@H]2[N+](=O)[O-])n1 ZINC000842490046 588030200 /nfs/dbraw/zinc/03/02/00/588030200.db2.gz IQDQTIXIWFYCRK-XLPZGREQSA-N 0 2 225.248 2.106 20 5 BEBDLN O=[N+]([O-])[C@@H]1C[C@H]1c1nc([C@@H]2CCC[C@H]3C[C@H]32)no1 ZINC000848621768 588402145 /nfs/dbraw/zinc/40/21/45/588402145.db2.gz ZMKOUXFRWFWFKZ-VAPHQMJDSA-N 0 2 249.270 2.106 20 5 BEBDLN O=[N+]([O-])[C@@H]1C[C@H]1c1nc(-c2cccc(F)c2)no1 ZINC000841736110 645229003 /nfs/dbraw/zinc/22/90/03/645229003.db2.gz BMCXKCJLASBJCF-RKDXNWHRSA-N 0 2 249.201 2.008 20 5 BEBDLN O=[N+]([O-])c1ccccc1Nc1ccno1 ZINC001206144499 968088880 /nfs/dbraw/zinc/08/88/80/968088880.db2.gz MFIIEPPSFITVDU-UHFFFAOYSA-N 0 2 205.173 2.326 20 5 BEBDLN CO[C@@H](C)CCOc1cccc(O)c1[N+](=O)[O-] ZINC001225619627 974596698 /nfs/dbraw/zinc/59/66/98/974596698.db2.gz FOVNXLQINZPTRA-QMMMGPOBSA-N 0 2 241.243 2.104 20 5 BEBDLN O=C(Nc1ccc(O)c([N+](=O)[O-])c1)[C@H]1CC12CC2 ZINC000421805881 192384646 /nfs/dbraw/zinc/38/46/46/192384646.db2.gz YBUJKMBNWJJWJF-MRVPVSSYSA-N 0 2 248.238 2.039 20 5 BEBDLN CCC1=NN(c2cccc([N+](=O)[O-])c2)C(=O)[C@H]1C ZINC000110471040 369827725 /nfs/dbraw/zinc/82/77/25/369827725.db2.gz QILPQOPLYOLATP-QMMMGPOBSA-N 0 2 247.254 2.344 20 5 BEBDLN CC[C@@H](C)CONc1ccc([N+](=O)[O-])cn1 ZINC000291874019 386550454 /nfs/dbraw/zinc/55/04/54/386550454.db2.gz NVLMCIAPJSGAPI-MRVPVSSYSA-N 0 2 225.248 2.379 20 5 BEBDLN CCCC(=O)Nc1ccc(O)c([N+](=O)[O-])c1 ZINC000155989155 388783337 /nfs/dbraw/zinc/78/33/37/388783337.db2.gz DDIBCVRBVMZODP-UHFFFAOYSA-N 0 2 224.216 2.039 20 5 BEBDLN O=[N+]([O-])[C@@H]1C[C@H]1c1nc([C@@H]2CCC[C@@H]3C[C@@H]32)no1 ZINC000848621765 588402304 /nfs/dbraw/zinc/40/23/04/588402304.db2.gz ZMKOUXFRWFWFKZ-HOTMZDKISA-N 0 2 249.270 2.106 20 5 BEBDLN CC(C)(C)C(=O)Nc1ccc(O)c([N+](=O)[O-])c1 ZINC000183917911 386074854 /nfs/dbraw/zinc/07/48/54/386074854.db2.gz CQBTXAJCSGTGMG-UHFFFAOYSA-N 0 2 238.243 2.285 20 5 BEBDLN C/C=C/C=C/C(=O)Nc1cc([N+](=O)[O-])ccc1O ZINC000092547158 388734881 /nfs/dbraw/zinc/73/48/81/388734881.db2.gz VENQZXBYEUITFG-MQQKCMAXSA-N 0 2 248.238 2.371 20 5 BEBDLN CC[C@H](C)CONc1ccc([N+](=O)[O-])cn1 ZINC000291874020 171290019 /nfs/dbraw/zinc/29/00/19/171290019.db2.gz NVLMCIAPJSGAPI-QMMMGPOBSA-N 0 2 225.248 2.379 20 5 BEBDLN CCN(C(=O)[C@@H]1C[C@H]1[N+](=O)[O-])c1ccccc1C ZINC000840273328 586588815 /nfs/dbraw/zinc/58/88/15/586588815.db2.gz MTRMOXSEOIPDGV-ZYHUDNBSSA-N 0 2 248.282 2.013 20 5 BEBDLN Cc1cccc(-c2noc([C@@H]3C[C@H]3[N+](=O)[O-])n2)c1 ZINC000842488122 588030263 /nfs/dbraw/zinc/03/02/63/588030263.db2.gz XERKICWMEJCKJT-NXEZZACHSA-N 0 2 245.238 2.178 20 5 BEBDLN CCS[C@@H](C)c1noc([C@@H]2C[C@H]2[N+](=O)[O-])n1 ZINC000842494467 588030708 /nfs/dbraw/zinc/03/07/08/588030708.db2.gz IHYORXYTZFZWEX-RRKCRQDMSA-N 0 2 243.288 2.016 20 5 BEBDLN CCc1nnc(-c2ccc(C)c(O)c2[N+](=O)[O-])o1 ZINC001255138241 969949348 /nfs/dbraw/zinc/94/93/48/969949348.db2.gz QJHNQXMMDMFDHZ-UHFFFAOYSA-N 0 2 249.226 2.221 20 5 BEBDLN C=C/C=C\CC(=O)Nc1cc([N+](=O)[O-])ccc1O ZINC001556081054 990803812 /nfs/dbraw/zinc/80/38/12/990803812.db2.gz GBNHMVNRPONRPE-ARJAWSKDSA-N 0 2 248.238 2.371 20 5 BEBDLN O=[N+]([O-])c1ccc(-c2nc(C3CC3)no2)cc1O ZINC000275202120 388733662 /nfs/dbraw/zinc/73/36/62/388733662.db2.gz GGTMKMHCAGKSHS-UHFFFAOYSA-N 0 2 247.210 2.228 20 5 BEBDLN Cc1cc(-c2noc([C@@H]3C[C@H]3[N+](=O)[O-])n2)c(C)o1 ZINC000842498562 588031257 /nfs/dbraw/zinc/03/12/57/588031257.db2.gz DPAXVAFBNQRTAM-RKDXNWHRSA-N 0 2 249.226 2.079 20 5 BEBDLN