PC-Compounds ::= { { id { id cid 3336 }, 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 }, element { n, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24 }, aid2 { 4, 7, 31, 3, 5, 6, 25, 4, 26, 27, 28, 29, 10, 12, 11, 13, 8, 9, 30, 14, 15, 32, 33, 34, 16, 35, 17, 36, 18, 37, 19, 38, 22, 39, 23, 40, 20, 41, 21, 42, 20, 43, 21, 44, 45, 46, 24, 47, 24, 48, 49 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 8, bottom 9, below 30, 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 }, conformers { { x { { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 89282, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 57932, 10, -4 }, { 48535, 10, -4 }, { 5252, 10, -3 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 53342, 10, -4 }, { 40611, 10, -4 }, { 57741, 10, -4 }, { 6001, 10, -3 }, { 51541, 10, -4 }, { 49272, 10, -4 }, { 80622, 10, -4 }, { 77331, 10, -4 }, { 66592, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 49272, 10, -4 }, { 94651, 10, -4 }, { 77331, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 94651, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { 1, 10, 0 }, { -1, 10, 0 }, { -5, 10, -1 }, { 5, 10, -1 }, { -2, 10, 0 }, { -5, 10, -1 }, { 2, 10, 0 }, { 25, 10, -1 }, { 25, 10, -1 }, { -25, 10, -1 }, { -1, 10, 0 }, { -25, 10, -1 }, { 5, 10, -1 }, { 35, 10, -1 }, { 2, 10, 0 }, { -35, 10, -1 }, { -5, 10, -1 }, { -35, 10, -1 }, { 1, 10, 0 }, { -4, 10, 0 }, { 5, 10, -1 }, { 4, 10, 0 }, { 25, 10, -1 }, { 35, 10, -1 }, { -131, 10, -2 }, { -3923, 10, -4 }, { -10826, 10, -4 }, { 3923, 10, -4 }, { 10826, 10, -4 }, { 1575, 10, -3 }, { 69, 10, -2 }, { 19631, 10, -4 }, { 281, 10, -2 }, { 30369, 10, -4 }, { -219, 10, -2 }, { -162, 10, -2 }, { -219, 10, -2 }, { 81, 10, -2 }, { 381, 10, -2 }, { 138, 10, -2 }, { -381, 10, -2 }, { -81, 10, -2 }, { -381, 10, -2 }, { 162, 10, -2 }, { -462, 10, -2 }, { 81, 10, -2 }, { 462, 10, -2 }, { 219, 10, -2 }, { 381, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 7, 8, 8, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 22, 23 }, aid2 { 10, 12, 11, 13, 30, 14, 15, 16, 17, 18, 19, 22, 23, 20, 21, 20, 21, 24, 24 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 303, 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 "2021.10.14" }, value ival 1 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value ival 7 }, { 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 "2021.10.14" }, value binary '00000371E07A00000000000000000000000000000000000000003060 C0000000000000015000001C00100000000D28C11804320082C000008002204200008200002000 000888800804880820228091118420086090008888071080C00E80000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3,3-diphenyl-N-(1-phenylethyl)propan-1-amine" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3,3-diphenyl-N-(1-phenylethyl)-1-propanamine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3,3-diphenyl-N-(1-phenylethyl)propan-1-amine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3,3-diphenyl-N-(1-phenylethyl)propan-1-amine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3,3-diphenyl-N-(1-phenylethyl)propan-1-amine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3,3-diphenylpropyl(1-phenylethyl)amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C23H25N/c1-19(20-11-5-2-6-12-20)24-18-17-23(21-13 -7-3-8-14-21)22-15-9-4-10-16-22/h2-16,19,23-24H,17-18H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "NMKSAYKQLCHXDK-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 55, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "315.198699802" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C23H25N" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "315.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C1=CC=CC=C1)NCCC(C2=CC=CC=C2)C3=CC=CC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C1=CC=CC=C1)NCCC(C2=CC=CC=C2)C3=CC=CC=C3" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 12, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "315.198699802" } }, count { heavy-atom 24, 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 } } }