PC-Compounds ::= { { id { id cid 49792428 }, 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, 49, 50, 51, 52, 53, 54, 55 }, element { o, o, o, n, n, c, c, c, c, c, 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, 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, 9, 9, 10, 10, 10, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 11, 19, 28, 25, 29, 6, 8, 9, 11, 16, 39, 7, 10, 11, 8, 30, 31, 32, 33, 12, 34, 35, 36, 37, 38, 13, 14, 15, 18, 17, 40, 19, 20, 21, 22, 19, 41, 23, 42, 24, 43, 25, 44, 26, 45, 24, 46, 47, 27, 27, 48, 49, 50, 51, 52, 53, 54, 55 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 4, top 7, bottom 10, below 11, 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, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { 2, 10, 0 }, { 43496, 10, -4 }, { 45696, 10, -4 }, { 34836, 10, -4 }, { 3673, 10, -3 }, { 32247, 10, -4 }, { 22588, 10, -4 }, { 25176, 10, -4 }, { 43496, 10, -4 }, { 41907, 10, -4 }, { 29659, 10, -4 }, { 43496, 10, -4 }, { 52156, 10, -4 }, { 34836, 10, -4 }, { 52156, 10, -4 }, { 34142, 10, -4 }, { 34836, 10, -4 }, { 61096, 10, -4 }, { 43496, 10, -4 }, { 61096, 10, -4 }, { 41213, 10, -4 }, { 24483, 10, -4 }, { 70156, 10, -4 }, { 70156, 10, -4 }, { 38625, 10, -4 }, { 21895, 10, -4 }, { 28966, 10, -4 }, { 34836, 10, -4 }, { 43108, 10, -4 }, { 166, 10, -2 }, { 20984, 10, -4 }, { 26781, 10, -4 }, { 19188, 10, -4 }, { 45616, 10, -4 }, { 49602, 10, -4 }, { 40302, 10, -4 }, { 47895, 10, -4 }, { 43511, 10, -4 }, { 42719, 10, -4 }, { 29466, 10, -4 }, { 29466, 10, -4 }, { 61024, 10, -4 }, { 61024, 10, -4 }, { 47202, 10, -4 }, { 20099, 10, -4 }, { 75514, 10, -4 }, { 75514, 10, -4 }, { 15906, 10, -4 }, { 27361, 10, -4 }, { 37936, 10, -4 }, { 29466, 10, -4 }, { 31736, 10, -4 }, { 37119, 10, -4 }, { 41503, 10, -4 }, { 49097, 10, -4 } }, y { { -12152, 10, -4 }, { 54755, 10, -4 }, { -50096, 10, -4 }, { 9755, 10, -4 }, { -16635, 10, -4 }, { 95, 10, -4 }, { 2684, 10, -4 }, { 12343, 10, -4 }, { 14755, 10, -4 }, { -2493, 10, -4 }, { -9564, 10, -4 }, { 24755, 10, -4 }, { 29755, 10, -4 }, { 29755, 10, -4 }, { 39755, 10, -4 }, { -26294, 10, -4 }, { 39755, 10, -4 }, { 24408, 10, -4 }, { 44755, 10, -4 }, { 45101, 10, -4 }, { -33365, 10, -4 }, { -28882, 10, -4 }, { 29547, 10, -4 }, { 39963, 10, -4 }, { -43024, 10, -4 }, { -38542, 10, -4 }, { -45613, 10, -4 }, { 59755, 10, -4 }, { -59755, 10, -4 }, { 4288, 10, -4 }, { -3305, 10, -4 }, { 18332, 10, -4 }, { 13948, 10, -4 }, { 8929, 10, -4 }, { 15831, 10, -4 }, { -8481, 10, -4 }, { -4097, 10, -4 }, { 3496, 10, -4 }, { -1503, 10, -3 }, { 26655, 10, -4 }, { 42855, 10, -4 }, { 18209, 10, -4 }, { 51301, 10, -4 }, { -3176, 10, -3 }, { -24498, 10, -4 }, { 26426, 10, -4 }, { 43084, 10, -4 }, { -40146, 10, -4 }, { -51601, 10, -4 }, { 65124, 10, -4 }, { 62855, 10, -4 }, { 54385, 10, -4 }, { -5815, 10, -3 }, { -65744, 10, -4 }, { -61359, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 18, 20, 21, 22, 23, 25, 26 }, aid2 { 10, 13, 14, 15, 18, 17, 19, 20, 21, 22, 19, 23, 24, 25, 26, 24, 27, 27 } } } } } }, 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 { 57, 10, 1 } }, { 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 4 }, { 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 1 }, { 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 '00000371E07B30000000000000000000000000005800000000003060 C0000000000000C15400001E00100000000C8CC1980632C6C3C004008802255250008208002122 000888018E6C880C6632C4B1BB94302866D419C8E80794D0F30EA0000302001800004000060400 300000000000000000'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-methoxy-1-naphthyl)methyl]-N-(3-methoxyphenyl)-2-met hyl-azetidine-2-carboxamide" }, { 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-methoxy-1-naphthalenyl)methyl]-N-(3-methoxyphenyl)-2 -methyl-2-azetidinecarboxamide" }, { 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-methoxynaphthalen-1-yl)methyl]-N-(3-methoxyph enyl)-2-methylazetidine-2-carboxamide" }, { 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-methoxynaphthalen-1-yl)methyl]-N-(3-methoxyphenyl)-2 -methylazetidine-2-carboxamide" }, { 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-methoxynaphthalen-1-yl)methyl]-N-(3-methoxyphenyl)-2 -methyl-azetidine-2-carboxamide" }, { 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-methoxy-1-naphthyl)methyl]-N-(3-methoxyphenyl)-2-met hyl-azetidine-2-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C24H26N2O3/c1-24(23(27)25-18-7-6-8-19(15-18)28-2) 13-14-26(24)16-17-11-12-22(29-3)21-10-5-4-9-20(17)21/h4-12,15H,13-14,16H2,1-3H 3,(H,25,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "UCTWSOBXMNCCBS-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 42, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "390.19434270" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H26N2O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "390.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1(CCN1CC2=CC=C(C3=CC=CC=C23)OC)C(=O)NC4=CC(=CC=C4)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1(CCN1CC2=CC=C(C3=CC=CC=C23)OC)C(=O)NC4=CC(=CC=C4)OC" }, { 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 { 508, 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 "390.19434270" } }, count { heavy-atom 29, 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 1, tautomers -1 } } }