189903 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 14 14 14 15 15 16 16 17 17 17 18 19 20 21 5 37 18 43 6 9 14 5 6 11 12 7 10 8 22 9 23 24 13 25 26 27 28 13 15 29 30 31 32 33 34 16 17 35 36 18 38 19 39 20 40 41 19 42 21 44 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 3 1 5 1 4 7 10 3 1 6 3 4 8 22 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 4.815 2.7976 6.7643 4.5961 5.0739 5.3327 6.3456 3.2994 7.1227 3.8528 4.5961 3.73 3.0238 7.309 3.7962 2.0807 8.3076 2.8636 2 8.8522 9.3969 5.3372 5.961 6.7865 3.2944 2.6851 7.4604 7.6751 5.2161 4.5961 3.9761 4.04 3.1931 3.42 7.4484 6.7383 5.2535 4.3142 1.5707 8.1681 8.8783 1.4417 2.2414 9.7346 -1.0212 -3.4227 0.713 1.8932 -0.0553 0.9106 -0.8499 0.5995 -0.2206 -0.9209 2.8932 2.3932 -0.3618 1.5516 -1.961 -0.8039 1.4993 -2.4249 -1.8424 2.338 3.1766 0.2907 -1.3363 -1.2858 1.2195 0.6833 -0.7406 0.0609 2.8932 3.5132 2.8932 2.9302 2.7032 1.8563 2.1558 1.7939 -1.4596 -2.3018 -0.4513 0.8952 1.2571 -2.112 -3.6966 3.6966 3 3 8 8 8 8 8 8 5 6 10 10 13 15 16 18 1 8 13 15 16 18 19 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 451 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A30000000000000000000000000000000000000003C6080000000160000C10000001E00000800000E6CC19804320683000200C01A204200080200002020000888000E088808262282911384700026C011889807D0D0F30FA000010000100000D000068400340000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 10-but-3-ynyl-13,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1,4-diol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 10-but-3-ynyl-13,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1,4-diol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 10-but-3-ynyl-13,13-dimethyl-10-azatricyclo[7.3.1.0<SUP>2,7</SUP>]trideca-2(7),3,5-triene-1,4-diol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 10-but-3-ynyl-13,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1,4-diol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 10-but-3-ynyl-13,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1,4-diol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 10-but-3-ynyl-13,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1,4-diol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H23NO2/c1-4-5-9-19-10-8-18(21)15-12-14(20)7-6-13(15)11-16(19)17(18,2)3/h1,6-7,12,16,20-21H,5,8-11H2,2-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YEFFVIUQXXNVGG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 285.172878976 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H23NO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 285.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1(C2CC3=C(C1(CCN2CCC#C)O)C=C(C=C3)O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1(C2CC3=C(C1(CCN2CCC#C)O)C=C(C=C3)O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 43.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 285.172878976 21 2 0 2 0 0 0 0 1 -1