smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features OCCN1CC[N+]2(CCCC2)CC1 29330170 NTINQSVTSXNQBE-UHFFFAOYSA-N 185.291 -0.095 5 1 ABBF CN[C@@H]1[C@H]2C[N@+]3(C=O)CC[C@@H](O2)[C@@H]13 2356716612 SEMUJWQAGBXGGP-CDDJKKQXSA-N 183.231 -0.899 5 1 ABBF C[N+]1(C)CCC(C(N)=O)CC1 26834807 YZBBXMDOGIBBEL-UHFFFAOYSA-O 157.237 -0.042 5 1 ABBF O=[N+]([O-])C1NC=CN1 100853110 GKGNOFULUCCRLC-UHFFFAOYSA-N 115.092 -0.789 5 1 ABBF CN[C@@H]1[C@H]2[C@@H]3CC[N+]2(C)C[C@H]1O3 238768779 VDVAUEWYIFYHTB-QJIJMEBASA-N 169.248 -0.426 5 1 ABBF C[N+](C)(C)CCCc1nnn[nH]1 169309016 BFQXWHDPUXHTGN-UHFFFAOYSA-N 170.240 -0.162 5 1 ABBF CN[C@@H]1[C@H]2C[N@+]3(C(C)=O)CC[C@H](O2)[C@@H]13 2356648036 MMQFFGFTDZPGER-PPRSSJNSSA-N 197.258 -0.509 5 1 ABBF Cn1c([N+](=O)[O-])cc[n+]1C 72187794 ZMRMMAPOHCFCOM-UHFFFAOYSA-N 142.138 -0.242 5 3 ABBF in-vitro C[N+](C)(C)NCCP(=O)(O)O 169309028 WYUSYPGVENVLJI-UHFFFAOYSA-O 183.168 -0.625 5 1 ABBF CN[C@@H]1[C@H]2C[N@+]3(C(C)=O)CC[C@@H](O2)[C@@H]13 2356648035 MMQFFGFTDZPGER-OMHSBUABSA-N 197.258 -0.509 5 1 ABBF C[N+](C)([BH2-]C#N)C[C@]1(O)C=CCC1 195335217 GRRYFHQDTOKQTF-VIFPVBQESA-N 180.060 -0.291 5 1 ABBF NC1=N[C@@H](CC[N+](=O)[O-])COCC1 26579022 BWBBVEBIAZILKQ-LURJTMIESA-N 187.199 -0.201 5 1 ABBF in-vivo CN[C@@H]1[C@H]2[C@@H]3CC[N+]2(C(C)=O)C[C@H]1O3 238751897 MMQFFGFTDZPGER-GFGCTHQUSA-N 197.258 -0.509 5 1 ABBF C[C@H](C(O)O)[N+](C)(C)C 147388848 UTZXZRKYXWVSIH-RXMQYKEDSA-N 134.199 -0.608 5 1 ABBF CN[C@@H]1[C@H]2C[N@@+]3(C=O)CC[C@@H](O2)[C@@H]13 2356716613 SEMUJWQAGBXGGP-LPZLMQDUSA-N 183.231 -0.899 5 1 ABBF CN[C@H](CC(=O)O)C[N+](C)(C)C 29230453 HTAUVGQEUFJJBN-SSDOTTSWSA-O 175.252 -0.245 5 1 ABBF C[N+]1(CS(=O)(=O)O)CCOCC1 27878018 UYTBRWIELDTCIT-UHFFFAOYSA-O 196.248 -0.692 5 1 ABBF OCC[N+]1(C2CC2)CC1 27213137 DPWRTGUBEFWGJR-UHFFFAOYSA-N 128.195 -0.029 5 1 ABBF CN[C@@H]1[C@H]2[C@@H]3CC[N+]2(C=O)C[C@H]1O3 238743201 SEMUJWQAGBXGGP-QJIJMEBASA-N 183.231 -0.899 5 1 ABBF CC[N+]1(CCO)CC1 1851814 LZDYZEGISBDSDP-UHFFFAOYSA-N 116.184 -0.171 5 1 ABBF CN[C@@H]1[C@H]2C[N@@+]3(C(C)=O)CC[C@H](O2)[C@@H]13 2356648037 MMQFFGFTDZPGER-TYCYOEEFSA-N 197.258 -0.509 5 1 ABBF Nc1nc(N)c(CC[N+](=O)[O-])c(N)n1 299835075 LOTBFFZOZGACGE-UHFFFAOYSA-N 198.186 -0.958 5 1 ABBF NC(=O)c1[nH][nH]c2c([N+](=O)[O-])nnc1-2 617978363 QFQITLQYCYGKQE-UHFFFAOYSA-N 196.126 -0.755 5 1 ABBF C[N+](C)([BH2-]C#N)C[C@@]1(O)C=CCC1 195335225 GRRYFHQDTOKQTF-SECBINFHSA-N 180.060 -0.291 5 1 ABBF NC(=O)c1nc([N+](=O)[O-])c[nH]1 1772635867 BBPLAZOIVLTQNM-UHFFFAOYSA-N 156.101 -0.583 5 1 ABBF C[N+](C)(C[18F])CCO 100657581 PBVFROWIWWGIFK-KWCOIAHCSA-N 121.166 -0.018 5 1 ABBF C[N+]1(C)CC=C(C(N)=O)CC1 26831633 IEUDNMFJUUIBNX-UHFFFAOYSA-O 155.221 -0.122 5 1 ABBF C[N+](C)(C)NCCS(=O)(=O)O 140464424 WJDHUXMHKPAVKZ-UHFFFAOYSA-O 183.253 -0.915 5 1 ABBF C[N+](C)(C)[B@H-](Br)C(O)O 299844944 XQYDATMYHJZQPF-YFKPBYRVSA-N 197.869 -0.842 5 1 ABBF [O-][N+]12CC=C(CO)[C@@H]1[C@H](O)CC2 118495230 VUMAFSXBFDKENO-ZAZKALAHSA-N 171.196 -0.634 5 1 ABBF CN[C@@H]1[C@H]2C[N@+]3(C)CC[C@@H](O2)[C@@H]13 2356309596 VDVAUEWYIFYHTB-CDDJKKQXSA-N 169.248 -0.426 5 1 ABBF C[N+]1(C)[C@H]2C[C@H](O)C[C@@H]1[C@H]1O[C@@H]21 473234998 IHDIVGVZYGVCEG-ZFGVLOSHSA-N 170.232 -0.264 5 1 ABBF C[N+](C)(C)CS(=O)(=O)O 27878011 NTQJTAUVOPZGQW-UHFFFAOYSA-O 154.211 -0.462 5 1 ABBF C[C@@]1(O)C[N+](C)(C)CCO1 13605061 IXBUKRTUTCQMIJ-ZETCQYMHSA-N 146.210 -0.199 5 1 ABBF CN[C@@H](CC(=O)O)C[N+](C)(C)C 29230445 HTAUVGQEUFJJBN-ZETCQYMHSA-O 175.252 -0.245 5 1 ABBF CN[C@@H]1[C@H]2C[N@@+]3(C=O)CC[C@H](O2)[C@@H]13 2356716614 SEMUJWQAGBXGGP-OKZKDYFGSA-N 183.231 -0.899 5 1 ABBF NC1=N[C@H](CC[N+](=O)[O-])COCC1 26579023 BWBBVEBIAZILKQ-ZCFIWIBFSA-N 187.199 -0.201 5 1 ABBF in-vivo CC(=O)NOCC[N+](C)(C)C 71295903 LOZCIJNSRHFQHN-UHFFFAOYSA-O 161.225 -0.240 5 1 ABBF C[N+](C)(CCN)NCCC(=O)O 169309027 MSGSUTIQUWEKRQ-UHFFFAOYSA-O 176.240 -0.999 5 1 ABBF C[N+](C)(C)[BH2-]C#N 195165990 MZBIDMAOHHMLFO-UHFFFAOYSA-N 97.958 -0.743 5 1 ABBF CNC(=O)c1nc([N+](=O)[O-])c[n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r)C(O)O 299844943 XQYDATMYHJZQPF-RXMQYKEDSA-N 197.869 -0.842 5 1 ABBF CN[C@@H]1[C@H]2C[N@@+]3(C)CC[C@@H](O2)[C@@H]13 2356309597 VDVAUEWYIFYHTB-LPZLMQDUSA-N 169.248 -0.426 5 1 ABBF [O-][N+]12CCC[C@@H]1[C@H]1OC[C@@]1(O)C2 238735123 YKKJHZYLQPFGPW-JSXQXQAOSA-N 171.196 -0.393 5 1 ABBF Nc1nc(N)c(CC[N+](=O)[O-])c(O)n1 299828082 GVEZRPPRYHRACI-UHFFFAOYSA-N 199.170 -0.834 5 1 ABBF CN[C@@H]1[C@H]2C[N@@+]3(C(C)=O)CC[C@@H](O2)[C@@H]13 2356648034 MMQFFGFTDZPGER-APWOSFEXSA-N 197.258 -0.509 5 1 ABBF