PC-Compounds ::= { { id { id cid 70384073 }, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, element { cl, o, o, o, n, n, c, c, c, c, 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, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 23, 24, 25, 25, 25 }, aid2 { 48, 16, 25, 22, 47, 22, 9, 10, 12, 13, 21, 8, 9, 11, 26, 10, 27, 28, 29, 30, 31, 32, 13, 33, 34, 14, 35, 36, 15, 16, 17, 18, 22, 19, 20, 37, 23, 38, 24, 39, 24, 40, 23, 41, 42, 43, 44, 45, 46 }, order { single, single, single, single, single, double, single, single, single, single, double, 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, double, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 11, below 26, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, conformers { { x { { 41825, 10, -4 }, { 57648, 10, -4 }, { 5369, 10, -4 }, { 2269, 10, -3 }, { 55837, 10, -4 }, { 2269, 10, -3 }, { 4001, 10, -3 }, { 41056, 10, -4 }, { 49146, 10, -4 }, { 50837, 10, -4 }, { 3135, 10, -3 }, { 65782, 10, -4 }, { 2269, 10, -3 }, { 7166, 10, -3 }, { 1403, 10, -3 }, { 67593, 10, -4 }, { 81605, 10, -4 }, { 5369, 10, -4 }, { 73471, 10, -4 }, { 87483, 10, -4 }, { 1403, 10, -3 }, { 1403, 10, -3 }, { 5369, 10, -4 }, { 83416, 10, -4 }, { 5358, 10, -3 }, { 40335, 10, -4 }, { 34856, 10, -4 }, { 40408, 10, -4 }, { 54162, 10, -4 }, { 46046, 10, -4 }, { 48921, 10, -4 }, { 56501, 10, -4 }, { 35335, 10, -4 }, { 27365, 10, -4 }, { 71355, 10, -4 }, { 64073, 10, -4 }, { 84127, 10, -4 }, { 0, 10, 0 }, { 70949, 10, -4 }, { 93649, 10, -4 }, { 1403, 10, -3 }, { 0, 10, 0 }, { 8706, 10, -3 }, { 47916, 10, -4 }, { 51058, 10, -4 }, { 59244, 10, -4 }, { 5369, 10, -4 }, { 51825, 10, -4 } }, y { { 0, 10, 0 }, { 39799, 10, -4 }, { 80389, 10, -4 }, { 80389, 10, -4 }, { 57025, 10, -4 }, { 50389, 10, -4 }, { 60389, 10, -4 }, { 50444, 10, -4 }, { 64456, 10, -4 }, { 48365, 10, -4 }, { 65389, 10, -4 }, { 5807, 10, -3 }, { 60389, 10, -4 }, { 4998, 10, -3 }, { 65389, 10, -4 }, { 40845, 10, -4 }, { 51026, 10, -4 }, { 60389, 10, -4 }, { 32755, 10, -4 }, { 42935, 10, -4 }, { 45389, 10, -4 }, { 75389, 10, -4 }, { 50389, 10, -4 }, { 338, 10, -2 }, { 30664, 10, -4 }, { 66581, 10, -4 }, { 50444, 10, -4 }, { 44278, 10, -4 }, { 68101, 10, -4 }, { 69826, 10, -4 }, { 42468, 10, -4 }, { 45843, 10, -4 }, { 70139, 10, -4 }, { 70139, 10, -4 }, { 60788, 10, -4 }, { 6403, 10, -3 }, { 56689, 10, -4 }, { 63489, 10, -4 }, { 27091, 10, -4 }, { 43583, 10, -4 }, { 39189, 10, -4 }, { 47289, 10, -4 }, { 28784, 10, -4 }, { 33186, 10, -4 }, { 25, 10, -1 }, { 28142, 10, -4 }, { 86589, 10, -4 }, { 0, 10, 0 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 13, 14, 14, 15, 16, 17, 18, 19, 20, 21 }, aid2 { 13, 21, 11, 15, 16, 17, 18, 19, 20, 23, 24, 24, 23 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 417, 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 5 }, { 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 6 }, { 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 '00000371E07B30000400000000000000000000000001600000003C40 0000000000000001C000001E00000800000D0CC19E063E8E93081600A80334F74C008288203522 2008D8213E6CD80C26FAC4B59B8471A866C011C8F9C798D9F28E00000000000800000000000000 100000000000000000'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 "2-[[1-[(2-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]pyri dine-3-carboxylic acid;hydrochloride" }, { 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 "2-[[1-[(2-methoxyphenyl)methyl]-3-pyrrolidinyl]methyl]-3-p yridinecarboxylic acid;hydrochloride" }, { 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 "2-[[1-[(2-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]pyri dine-3-carboxylic acid;hydrochloride" }, { 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 "2-[[1-[(2-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]pyri dine-3-carboxylic acid;hydrochloride" }, { 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 "2-[[1-[(2-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]pyri dine-3-carboxylic acid;hydrochloride" }, { 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 "2-[(1-o-anisylpyrrolidin-3-yl)methyl]nicotinic acid;hydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C19H22N2O3.ClH/c1-24-18-7-3-2-5-15(18)13-21-10-8- 14(12-21)11-17-16(19(22)23)6-4-9-20-17;/h2-7,9,14H,8,10-13H2,1H3,(H,22,23);1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ZBGQUQLUKRZEOD-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 "362.1397203" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H23ClN2O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "362.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=CC=C1CN2CCC(C2)CC3=C(C=CC=N3)C(=O)O.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=CC=C1CN2CCC(C2)CC3=C(C=CC=N3)C(=O)O.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 { 627, 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 "362.1397203" } }, count { heavy-atom 25, 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 } } }