smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CCCCCC[N+](CC)(CC)CC 2504722 GCRCSLNXFKCFHB-UHFFFAOYSA-N 186.363 3.443 5 50 AGBA C[N+]1(CC2CCCCC2)CCCCC1 1775976787 UULCLJJEYXAQON-UHFFFAOYSA-N 196.358 3.197 5 50 AGBA O=[N+]([O-])/C=C/c1cccc2ccccc12 96773 HNRGHIXNKWOUEO-CMDGGOBGSA-N 199.209 3.087 5 50 AGBA in-vitro Oc1cccc2cc3ccccc3nc12 4517670 HOYZEVWRZVPHEL-UHFFFAOYSA-N 195.221 3.094 5 50 AGBA in-vitro C[C@@H](C1CCCCC1)[N+]1(C)CCCC1 1775976289 PXYBLARMRCFZAH-LBPRGKRZSA-N 196.358 3.196 5 50 AGBA Cc1cc2cccnc2c2ncccc12 120047 UJAQYOZROIFQHO-UHFFFAOYSA-N 194.237 3.091 5 50 AGBA in-vitro C[N+](C)(C)c1cccc2ccccc12 3200691 DOKTZMKBGPRAPB-UHFFFAOYSA-N 186.278 3.037 5 50 AGBA CC1(C)C=Cc2ccccc2[N+]1(C)C 3123704 QCTNQORQQGZDIE-UHFFFAOYSA-N 188.294 3.059 5 50 AGBA Cc1ccc2ccccc2c1[N+](=O)[O-] 160684 IZNWACYOILBFEG-UHFFFAOYSA-N 187.198 3.056 5 50 AGBA CCC[N+]1(CCC)CCCCCC1 114400658 MGBXFXKLUBSNRP-UHFFFAOYSA-N 184.347 3.197 5 50 AGBA CC[C@@H](C)c1ccccc1[N+](=O)[O-] 5651111 GMQQDASXGTUDPJ-MRVPVSSYSA-N 179.219 3.108 5 50 AGBA in-vitro CC[C@H](C)c1ccc([N+](=O)[O-])cc1 5925506 IQRMCUYGEZOTSV-QMMMGPOBSA-N 179.219 3.108 5 50 AGBA CCCSc1ccc([N+](=O)[O-])cc1 1764627 ZKRRTBXZRJXUJO-UHFFFAOYSA-N 197.259 3.097 5 50 AGBA Cc1ccc(C(C)C)cc1[N+](=O)[O-] 1700212 DRKFWQDBPGTSOO-UHFFFAOYSA-N 179.219 3.027 5 50 AGBA in-vitro C[N+]1(C2CCCCCCC2)CCCC1 147018101 KATPDOQSFBVHHI-UHFFFAOYSA-N 196.358 3.340 5 50 AGBA CC(C)Sc1ccccc1[N+](=O)[O-] 139769852 WRFYXBKJHZAUTO-UHFFFAOYSA-N 197.259 3.095 5 50 AGBA O=[N+]([O-])c1cccc(-c2ccccc2)c1 2567956 FYRPEHRWMVMHQM-UHFFFAOYSA-N 199.209 3.262 5 50 AGBA in-vitro CC(C)Sc1cccc([N+](=O)[O-])c1 39238952 XXBJOUVPMYFEMP-UHFFFAOYSA-N 197.259 3.095 5 50 AGBA CCCSc1cccc([N+](=O)[O-])c1 261494096 PSMSVJKCSYNAJC-UHFFFAOYSA-N 197.259 3.097 5 50 AGBA CC[C@H](C)c1ccccc1[N+](=O)[O-] 5651441 GMQQDASXGTUDPJ-QMMMGPOBSA-N 179.219 3.108 5 50 AGBA in-vitro C[C@H](C1CCCCC1)[N+]1(C)CCCC1 1775976288 PXYBLARMRCFZAH-GFCCVEGCSA-N 196.358 3.196 5 50 AGBA CCC[N+](CCC)(CCC)CCC 1669523 OSBSFAARYOCBHB-UHFFFAOYSA-N 186.363 3.443 5 50 AGBA in-vitro CC(C)c1ccc(/C=C/[N+](=O)[O-])cc1 104221 PLOZMGIWCWVROY-BQYQJAHWSA-N 191.230 3.057 5 50 AGBA in-vitro C[N+]1(c2cccc(Cl)c2)CCCC1 1857798481 IRCRHMWFSKKZSM-UHFFFAOYSA-N 196.701 3.071 5 50 AGBA CCC[N+](CC)(CCC)CCC 1632458 FRNYKUYJIUPPPW-UHFFFAOYSA-N 172.336 3.053 5 50 AGBA in-vitro Cc1ccc2ccc3cccnc3c2n1 4228177 LQZDYPHFVGRHKD-UHFFFAOYSA-N 194.237 3.091 5 50 AGBA in-vitro Cc1ccc2c([N+](=O)[O-])cccc2c1 2173431 NIZJCTDLGCQISP-UHFFFAOYSA-N 187.198 3.056 5 50 AGBA O=[N+]([O-])c1ccc(-c2ccccc2)cc1 1591846 BAJQRLZAPXASRD-UHFFFAOYSA-N 199.209 3.262 5 50 AGBA world CCC[N@+]1(C)CCC[C@H]2CCCC[C@@H]21 1775965180 WVSMUGWOHDUXFJ-HZSPNIEDSA-N 196.358 3.196 5 50 AGBA CCCC[N+]1(CCCC)CCCC1 114670808 QIAZNDAYSCULMI-UHFFFAOYSA-N 184.347 3.197 5 50 AGBA c1ccc2nc3ccccc3cc2c1 8579950 DZBUGLKDJFMEHC-UHFFFAOYSA-N 179.222 3.388 5 50 AGBA in-vitro Cc1cccc2c([N+](=O)[O-])cccc12 284200 AOSRALZFDNFXFZ-UHFFFAOYSA-N 187.198 3.056 5 50 AGBA c1ccc2c(c1)cnc1ccccc12 967339 RDOWQLZANAYVLL-UHFFFAOYSA-N 179.222 3.388 5 50 AGBA in-vitro Cc1ccc([N+](=O)[O-])c2ccccc12 1727953 FRLVKAJKOYFHKQ-UHFFFAOYSA-N 187.198 3.056 5 50 AGBA in-vitro Cc1ccnc2c1ccc1cccnc12 120467 NAZZKEZTSOOCSZ-UHFFFAOYSA-N 194.237 3.091 5 50 AGBA O=[N+]([O-])c1ccc(C2CCCC2)cc1 104460400 ASZGEZWODFLQLS-UHFFFAOYSA-N 191.230 3.252 5 50 AGBA CCCCCC[C@@H](C)[N+](C)(C)C 3199939 PFTCZVOTBZHHCK-LLVKDONJSA-N 172.336 3.052 5 50 AGBA C[C@@H]1CCCC[C@@H]1C[N+]1(C)CCCC1 1857798350 SDDBXKIOENRCOH-CHWSQXEVSA-N 196.358 3.053 5 50 AGBA CCC[N@+]1(C)CCC[C@@H]2CCCC[C@H]21 1775965178 WVSMUGWOHDUXFJ-BFHYXJOUSA-N 196.358 3.196 5 50 AGBA O=[N+]([O-])c1ccccc1-c1ccccc1 1687001 YOJKKXRJMXIKSR-UHFFFAOYSA-N 199.209 3.262 5 50 AGBA in-vitro CC(C)Sc1ccc([N+](=O)[O-])cc1 5442517 AZXGKMBWQRKTQP-UHFFFAOYSA-N 197.259 3.095 5 50 AGBA in-vitro CC[N+](CC)(CC)C1CCCCC1 2156515 BDMOUAQPRGTJKW-UHFFFAOYSA-N 184.347 3.196 5 50 AGBA Oc1cccc2ccc3cccnc3c12 12360044 KESRRRLHHXXBRW-UHFFFAOYSA-N 195.221 3.094 5 50 AGBA Cc1cc(C)cc([N+]2(C)CCCC2)c1 1775975814 GFQQPMBCOHOBLF-UHFFFAOYSA-N 190.310 3.034 5 50 AGBA CCC[N@+]1(C)CCC[C@@H]2CCCC[C@@H]21 1775965181 WVSMUGWOHDUXFJ-MELADBBJSA-N 196.358 3.196 5 50 AGBA C[C@@H]1CCCC[C@H]1C[N+]1(C)CCCC1 1857798351 SDDBXKIOENRCOH-OLZOCXBDSA-N 196.358 3.053 5 50 AGBA C[C@H]1CCCC[C@@H]1C[N+]1(C)CCCC1 1857798352 SDDBXKIOENRCOH-QWHCGFSZSA-N 196.358 3.053 5 50 AGBA c1ccc2c(c1)ccc1cccnc12 1733810 WZJYKHNJTSNBHV-UHFFFAOYSA-N 179.222 3.388 5 50 AGBA in-vitro c1ccc2c(c1)ccc1ncccc12 17432379 HCAUQPZEWLULFJ-UHFFFAOYSA-N 179.222 3.388 5 50 AGBA in-vitro CCCCCc1ccc([N+](=O)[O-])cc1 34599627 ZHXFSPASCJVKKA-UHFFFAOYSA-N 193.246 3.328 5 50 AGBA CC[N+](CC)(CC)Cc1ccccc1 1496993 VBQDSLGFSUGBBE-UHFFFAOYSA-N 192.326 3.063 5 50 AGBA in-vitro CC[C@@H](C)c1ccc([N+](=O)[O-])cc1 5922785 IQRMCUYGEZOTSV-MRVPVSSYSA-N 179.219 3.108 5 50 AGBA C[C@H]1CCCC[C@H]1C[N+]1(C)CCCC1 1857798353 SDDBXKIOENRCOH-STQMWFEESA-N 196.358 3.053 5 50 AGBA CCC[N@+]1(C)CCC[C@H]2CCCC[C@H]21 1775965182 WVSMUGWOHDUXFJ-MGPQQGTHSA-N 196.358 3.196 5 50 AGBA Cc1cc([N+](=O)[O-])cc(C(C)(C)C)c1 261493658 GQPJZYSCDJLTIA-UHFFFAOYSA-N 193.246 3.201 5 50 AGBA CC(C)(C)c1ccc([N+](=O)[O-])c(F)c1 201381183 JRUHECGHNPBWPA-UHFFFAOYSA-N 197.209 3.031 5 50 AGBA O=[N+]([O-])c1ccc(C2=CCCC2)cc1 167357087 DTXYHRLKAWSAFQ-UHFFFAOYSA-N 189.214 3.162 5 50 AGBA CCC[N+]1(CC2CCCC2)CCCC1 1775976802 QDNOSMHPEUPEAR-UHFFFAOYSA-N 196.358 3.197 5 50 AGBA CCCCCC[C@H](C)[N+](C)(C)C 1765116 PFTCZVOTBZHHCK-NSHDSACASA-N 172.336 3.052 5 50 AGBA CC(C)c1cccc(/C=C\[N+](=O)[O-])c1 1857796608 YCEUYUXSNNBQDD-SREVYHEPSA-N 191.230 3.057 5 50 AGBA CC[N+](CC)(CC)c1ccccc1 1627272 JJPVWQWOOQYHCB-UHFFFAOYSA-N 178.299 3.054 5 50 AGBA in-vitro