PC-Compounds ::= { { id { id cid 3947 }, 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, 56, 57 }, element { cl, 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, 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, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29 }, aid2 { 30, 24, 5, 6, 7, 13, 18, 23, 10, 31, 32, 11, 14, 12, 15, 9, 11, 33, 34, 12, 35, 36, 13, 37, 38, 16, 17, 39, 40, 19, 41, 20, 42, 21, 43, 22, 44, 24, 45, 46, 21, 47, 22, 48, 49, 50, 51, 52, 53, 25, 26, 27, 28, 54, 29, 55, 30, 56, 30, 57 }, order { single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, 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, 56, 57 }, conformers { { x { { 2866, 10, -3 }, { 2, 10, 0 }, { 54642, 10, -4 }, { 37321, 10, -4 }, { 54642, 10, -4 }, { 45632, 10, -4 }, { 63651, 10, -4 }, { 49642, 10, -4 }, { 59642, 10, -4 }, { 45981, 10, -4 }, { 43407, 10, -4 }, { 65876, 10, -4 }, { 45981, 10, -4 }, { 38106, 10, -4 }, { 71177, 10, -4 }, { 33502, 10, -4 }, { 75782, 10, -4 }, { 37321, 10, -4 }, { 28129, 10, -4 }, { 81154, 10, -4 }, { 25812, 10, -4 }, { 83472, 10, -4 }, { 28661, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 37321, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 51021, 10, -4 }, { 44056, 10, -4 }, { 65228, 10, -4 }, { 58262, 10, -4 }, { 43861, 10, -4 }, { 39875, 10, -4 }, { 48102, 10, -4 }, { 52087, 10, -4 }, { 39556, 10, -4 }, { 69727, 10, -4 }, { 32192, 10, -4 }, { 77091, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 23601, 10, -4 }, { 85682, 10, -4 }, { 19894, 10, -4 }, { 89389, 10, -4 }, { 31761, 10, -4 }, { 23291, 10, -4 }, { 25561, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 } }, y { { -53453, 10, -4 }, { -8453, 10, -4 }, { 31547, 10, -4 }, { 1547, 10, -4 }, { 21547, 10, -4 }, { 35886, 10, -4 }, { 35885, 10, -4 }, { 53453, 10, -4 }, { 53453, 10, -4 }, { 16547, 10, -4 }, { 45635, 10, -4 }, { 45635, 10, -4 }, { 6547, 10, -4 }, { 28684, 10, -4 }, { 28684, 10, -4 }, { 48858, 10, -4 }, { 48858, 10, -4 }, { -8453, 10, -4 }, { 31677, 10, -4 }, { 31677, 10, -4 }, { 41832, 10, -4 }, { 41832, 10, -4 }, { 6547, 10, -4 }, { -13453, 10, -4 }, { -23453, 10, -4 }, { -28453, 10, -4 }, { -28453, 10, -4 }, { -38453, 10, -4 }, { -38453, 10, -4 }, { -43453, 10, -4 }, { 15721, 10, -4 }, { 22623, 10, -4 }, { 59498, 10, -4 }, { 56143, 10, -4 }, { 56143, 10, -4 }, { 59498, 10, -4 }, { 22373, 10, -4 }, { 1547, 10, -3 }, { 721, 10, -4 }, { 7623, 10, -4 }, { 22656, 10, -4 }, { 22655, 10, -4 }, { 54918, 10, -4 }, { 54918, 10, -4 }, { -14279, 10, -4 }, { -7377, 10, -4 }, { 27443, 10, -4 }, { 27442, 10, -4 }, { 43683, 10, -4 }, { 43682, 10, -4 }, { 11916, 10, -4 }, { 9647, 10, -4 }, { 1178, 10, -4 }, { -25353, 10, -4 }, { -25353, 10, -4 }, { -41553, 10, -4 }, { -41553, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 11, 12, 14, 15, 16, 17, 19, 20, 25, 25, 26, 27, 28, 29 }, aid2 { 11, 14, 12, 15, 16, 17, 19, 20, 21, 22, 21, 22, 26, 27, 28, 29, 30, 30 } } } } } }, 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 { 523, 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 0 }, { 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 '00000371E07B20000400000000000000000000000000000000003060 C0000580000000015000001E02000000000C0EC1982432C0830000008802A45240008200002507 000888018866C8082072C1D7B1842108608000C8C9871888C08E04000000000200000800000000 040000000000000000'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 "1-(4-chlorophenyl)-2-[3-(5,6-dihydrobenzo[b][1]benzazepin- 11-yl)propyl-methyl-amino]ethanone" }, { 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 "1-(4-chlorophenyl)-2-[3-(5,6-dihydrobenzo[b][1]benzazepin- 11-yl)propyl-methylamino]ethanone" }, { 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 "1-(4-chlorophenyl)-2-[3-(5,6-dihydrobenzo[b][1]benzazepin- 11-yl)propyl-methylamino]ethanone" }, { 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 "1-(4-chlorophenyl)-2-[3-(5,6-dihydrobenzo[b][1]benzazepin- 11-yl)propyl-methylamino]ethanone" }, { 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 "1-(4-chlorophenyl)-2-[3-(5,6-dihydrobenzo[b][1]benzazepin- 11-yl)propyl-methyl-amino]ethanone" }, { 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 "1-(4-chlorophenyl)-2-[3-(5,6-dihydrobenzo[b][1]benzazepin- 11-yl)propyl-methyl-amino]ethanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C26H27ClN2O/c1-28(19-26(30)22-13-15-23(27)16-14-2 2)17-6-18-29-24-9-4-2-7-20(24)11-12-21-8-3-5-10-25(21)29/h2-5,7-10,13-16H,6,11 -12,17-19H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "SAPNXPWPAUFAJU-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 68, 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 "418.1811912" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C26H27ClN2O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "419.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN(CCCN1C2=CC=CC=C2CCC3=CC=CC=C31)CC(=O)C4=CC=C(C=C4)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN(CCCN1C2=CC=CC=C2CCC3=CC=CC=C31)CC(=O)C4=CC=C(C=C4)Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 236, 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 "418.1811912" } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }