PC-Compounds ::= { { id { id cid 166550 }, 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 { o, n, n, 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, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 23, 23, 23 }, aid2 { 16, 23, 4, 6, 8, 22, 48, 49, 5, 11, 24, 9, 25, 26, 7, 27, 28, 10, 29, 30, 12, 31, 32, 10, 13, 14, 33, 34, 35, 15, 36, 37, 16, 38, 17, 39, 18, 19, 17, 40, 20, 41, 21, 42, 22, 43, 22, 44, 45, 46, 47 }, order { 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, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 2, top 5, bottom 11, below 24, 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 { { 126647, 10, -4 }, { 781, 10, -2 }, { 231, 10, -2 }, { 82439, 10, -4 }, { 92188, 10, -4 }, { 82439, 10, -4 }, { 92188, 10, -4 }, { 681, 10, -2 }, { 100006, 10, -4 }, { 100006, 10, -4 }, { 76204, 10, -4 }, { 631, 10, -2 }, { 108946, 10, -4 }, { 108946, 10, -4 }, { 531, 10, -2 }, { 118007, 10, -4 }, { 118007, 10, -4 }, { 481, 10, -2 }, { 481, 10, -2 }, { 381, 10, -2 }, { 381, 10, -2 }, { 331, 10, -2 }, { 135327, 10, -4 }, { 76278, 10, -4 }, { 97036, 10, -4 }, { 89498, 10, -4 }, { 76394, 10, -4 }, { 82439, 10, -4 }, { 89498, 10, -4 }, { 97036, 10, -4 }, { 69177, 10, -4 }, { 62274, 10, -4 }, { 81051, 10, -4 }, { 72338, 10, -4 }, { 71357, 10, -4 }, { 62023, 10, -4 }, { 68926, 10, -4 }, { 108874, 10, -4 }, { 108874, 10, -4 }, { 123364, 10, -4 }, { 512, 10, -2 }, { 512, 10, -2 }, { 35, 10, -1 }, { 35, 10, -1 }, { 132248, 10, -4 }, { 140708, 10, -4 }, { 138406, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 } }, y { { 10488, 10, -4 }, { 246, 10, -4 }, { -8414, 10, -4 }, { 9256, 10, -4 }, { 11481, 10, -4 }, { -8763, 10, -4 }, { -10989, 10, -4 }, { 246, 10, -4 }, { 5246, 10, -4 }, { -4754, 10, -4 }, { 17074, 10, -4 }, { -8414, 10, -4 }, { 10593, 10, -4 }, { -101, 10, -2 }, { -8414, 10, -4 }, { 5454, 10, -4 }, { -4962, 10, -4 }, { 246, 10, -4 }, { -17074, 10, -4 }, { 246, 10, -4 }, { -17074, 10, -4 }, { -8414, 10, -4 }, { 5521, 10, -4 }, { 8562, 10, -4 }, { 15347, 10, -4 }, { 17067, 10, -4 }, { -10143, 10, -4 }, { -14963, 10, -4 }, { -16575, 10, -4 }, { -14854, 10, -4 }, { 6352, 10, -4 }, { 2367, 10, -4 }, { 2094, 10, -3 }, { 21922, 10, -4 }, { 13209, 10, -4 }, { -1452, 10, -3 }, { -10534, 10, -4 }, { 16792, 10, -4 }, { -163, 10, -2 }, { -8083, 10, -4 }, { 5616, 10, -4 }, { -22444, 10, -4 }, { 5616, 10, -4 }, { -22444, 10, -4 }, { 14, 10, -3 }, { 2442, 10, -4 }, { 10902, 10, -4 }, { -13783, 10, -4 }, { -3045, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 9, 9, 10, 13, 14, 15, 15, 16, 18, 19, 20, 21 }, aid2 { 11, 10, 13, 14, 16, 17, 18, 19, 17, 20, 21, 22, 22 } } } } } }, 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 { 354, 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 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 4 }, { 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 '00000371E07B20000000000000000000000000000000000000003060 00000580000000014000001E00100000000C2CC1980632C6834004008002244240008208002022 000888000E6C880C262284B19B84302064D01188E80790D0B30EA8000100001000005000020000 200000000000000000'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 "4-[2-(7-methoxy-4-methyl-1,2,4,5-tetrahydro-3-benzazepin-3 -yl)ethyl]aniline" }, { 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 "4-[2-(7-methoxy-4-methyl-1,2,4,5-tetrahydro-3-benzazepin-3 -yl)ethyl]aniline" }, { 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 "4-[2-(7-methoxy-4-methyl-1,2,4,5-tetrahydro-3-benzazepin-3 -yl)ethyl]aniline" }, { 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 "4-[2-(7-methoxy-4-methyl-1,2,4,5-tetrahydro-3-benzazepin-3 -yl)ethyl]aniline" }, { 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 "4-[2-(7-methoxy-4-methyl-1,2,4,5-tetrahydro-3-benzazepin-3 -yl)ethyl]aniline" }, { 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 "[4-[2-(7-methoxy-4-methyl-1,2,4,5-tetrahydro-3-benzazepin- 3-yl)ethyl]phenyl]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/C20H26N2O/c1-15-13-18-14-20(23-2)8-5-17(18)10-12- 22(15)11-9-16-3-6-19(21)7-4-16/h3-8,14-15H,9-13,21H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "GNCHTURXQMPGMG-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 { 39, 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 "310.204513457" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C20H26N2O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "310.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1CC2=C(CCN1CCC3=CC=C(C=C3)N)C=CC(=C2)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1CC2=C(CCN1CCC3=CC=C(C=C3)N)C=CC(=C2)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 385, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "310.204513457" } }, count { heavy-atom 23, 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 } } }