PC-Compounds ::= { { id { id cid 6602911 }, atoms { aid { 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 }, element { cl, o, o, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 18, 18, 18, 19, 19, 19 }, aid2 { 39, 9, 13, 17, 19, 5, 25, 26, 6, 8, 20, 7, 21, 22, 9, 23, 24, 10, 11, 12, 14, 27, 15, 28, 16, 29, 16, 18, 17, 30, 17, 31, 32, 33, 34, 35, 36, 37, 38 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 4, top 6, bottom 8, below 20, parity any, type tetrahedral } }, coords { { type { twod, computed, units-unknown }, aid { 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 }, conformers { { x { { 73343, 10, -4 }, { 32395, 10, -4 }, { 1403, 10, -3 }, { 5369, 10, -4 }, { 1403, 10, -3 }, { 2269, 10, -3 }, { 2269, 10, -3 }, { 1403, 10, -3 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 5369, 10, -4 }, { 40486, 10, -4 }, { 42177, 10, -4 }, { 2269, 10, -3 }, { 5369, 10, -4 }, { 47177, 10, -4 }, { 1403, 10, -3 }, { 46244, 10, -4 }, { 5369, 10, -4 }, { 1403, 10, -3 }, { 2481, 10, -3 }, { 28796, 10, -4 }, { 20569, 10, -4 }, { 16584, 10, -4 }, { 5369, 10, -4 }, { 0, 10, 0 }, { 28059, 10, -4 }, { 0, 10, 0 }, { 41775, 10, -4 }, { 28059, 10, -4 }, { 0, 10, 0 }, { 53343, 10, -4 }, { 51908, 10, -4 }, { 48766, 10, -4 }, { 4058, 10, -3 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 8469, 10, -4 }, { 83343, 10, -4 } }, y { { 46097, 10, -4 }, { 80315, 10, -4 }, { 10369, 10, -4 }, { 55369, 10, -4 }, { 50369, 10, -4 }, { 55369, 10, -4 }, { 65369, 10, -4 }, { 40369, 10, -4 }, { 70369, 10, -4 }, { 35369, 10, -4 }, { 35369, 10, -4 }, { 66302, 10, -4 }, { 82394, 10, -4 }, { 25369, 10, -4 }, { 25369, 10, -4 }, { 73733, 10, -4 }, { 20369, 10, -4 }, { 91529, 10, -4 }, { 5369, 10, -4 }, { 56569, 10, -4 }, { 49543, 10, -4 }, { 56446, 10, -4 }, { 71195, 10, -4 }, { 64293, 10, -4 }, { 61569, 10, -4 }, { 52269, 10, -4 }, { 38469, 10, -4 }, { 38469, 10, -4 }, { 60238, 10, -4 }, { 22269, 10, -4 }, { 22269, 10, -4 }, { 73085, 10, -4 }, { 89007, 10, -4 }, { 97193, 10, -4 }, { 94051, 10, -4 }, { 10739, 10, -4 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 46097, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 5, 8, 8, 9, 10, 11, 12, 13, 14, 15 }, aid2 { 9, 13, 4, 10, 11, 12, 14, 15, 16, 16, 17, 17 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 239, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 5 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371E07230000400000000000000000000000001200000003000 0000000000000001C000001E00100000000C2CC198063206804004408802A05200008208002420 00088881060CC80C263284B51B823920E4D01108A987BCD8F18E20000000000000004000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-(4-methoxyphenyl)-3-(5-methyl-2-furyl)propan-1-amine;hyd rochloride" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-(4-methoxyphenyl)-3-(5-methyl-2-furanyl)-1-propanamine;h ydrochloride" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-(4-methoxyphenyl)-3-(5-methylfuran-2-yl)propan-1-amine;h ydrochloride" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-(4-methoxyphenyl)-3-(5-methylfuran-2-yl)propan-1-amine;h ydrochloride" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-(4-methoxyphenyl)-3-(5-methylfuran-2-yl)propan-1-amine;h ydrochloride" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[1-(4-methoxyphenyl)-3-(5-methyl-2-furyl)propyl]amine;hydr ochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C15H19NO2.ClH/c1-11-3-6-14(18-11)9-10-15(16)12-4- 7-13(17-2)8-5-12;/h3-8,15H,9-10,16H2,1-2H3;1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LTIMGHGBVGIOFZ-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "281.1182566" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C15H20ClNO2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "281.78" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=C(O1)CCC(C2=CC=C(C=C2)OC)N.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=C(O1)CCC(C2=CC=C(C=C2)OC)N.Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 484, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "281.1182566" } }, count { heavy-atom 19, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }