PC-Compounds ::= { { id { id cid 46882969 }, 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 { cl, o, n, n, n, 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, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26 }, aid2 { 27, 16, 8, 11, 16, 13, 19, 20, 16, 22, 44, 7, 8, 9, 12, 10, 28, 29, 30, 31, 13, 32, 33, 11, 34, 35, 36, 37, 14, 15, 38, 39, 17, 40, 18, 41, 21, 42, 21, 43, 45, 46, 47, 48, 49, 50, 51, 23, 24, 25, 52, 26, 53, 27, 54, 27, 55 }, order { single, 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, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 8, bottom 9, below 12, 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 { { 101962, 10, -4 }, { 75981, 10, -4 }, { 5866, 10, -3 }, { 3, 10, 0 }, { 6732, 10, -3 }, { 5, 10, 0 }, { 4134, 10, -3 }, { 5866, 10, -3 }, { 45, 10, -1 }, { 4134, 10, -3 }, { 5, 10, 0 }, { 55, 10, -1 }, { 35, 10, -1 }, { 5, 10, 0 }, { 65, 10, -1 }, { 6732, 10, -3 }, { 55, 10, -1 }, { 7, 10, 0 }, { 2, 10, 0 }, { 35, 10, -1 }, { 65, 10, -1 }, { 75981, 10, -4 }, { 84641, 10, -4 }, { 75981, 10, -4 }, { 93301, 10, -4 }, { 84641, 10, -4 }, { 93301, 10, -4 }, { 39219, 10, -4 }, { 35234, 10, -4 }, { 64766, 10, -4 }, { 60781, 10, -4 }, { 50826, 10, -4 }, { 43923, 10, -4 }, { 35234, 10, -4 }, { 39219, 10, -4 }, { 46015, 10, -4 }, { 53985, 10, -4 }, { 29174, 10, -4 }, { 36077, 10, -4 }, { 438, 10, -2 }, { 681, 10, -2 }, { 519, 10, -2 }, { 762, 10, -2 }, { 61951, 10, -4 }, { 2, 10, 0 }, { 138, 10, -2 }, { 2, 10, 0 }, { 40369, 10, -4 }, { 381, 10, -2 }, { 29631, 10, -4 }, { 681, 10, -2 }, { 84641, 10, -4 }, { 70611, 10, -4 }, { 98671, 10, -4 }, { 84641, 10, -4 } }, y { { -3799, 10, -3 }, { -299, 10, -3 }, { -299, 10, -3 }, { 2933, 10, -3 }, { -1799, 10, -3 }, { 1201, 10, -3 }, { 701, 10, -3 }, { 701, 10, -3 }, { 2067, 10, -3 }, { -299, 10, -3 }, { -799, 10, -3 }, { 2067, 10, -3 }, { 2067, 10, -3 }, { 2933, 10, -3 }, { 2067, 10, -3 }, { -799, 10, -3 }, { 3799, 10, -3 }, { 2933, 10, -3 }, { 2933, 10, -3 }, { 3799, 10, -3 }, { 3799, 10, -3 }, { -2299, 10, -3 }, { -1799, 10, -3 }, { -3299, 10, -3 }, { -2299, 10, -3 }, { -3799, 10, -3 }, { -3299, 10, -3 }, { 12836, 10, -4 }, { 5933, 10, -4 }, { 5933, 10, -4 }, { 12836, 10, -4 }, { 2279, 10, -3 }, { 26776, 10, -4 }, { -1914, 10, -4 }, { -8816, 10, -4 }, { -1274, 10, -3 }, { -1274, 10, -3 }, { 18549, 10, -4 }, { 14564, 10, -4 }, { 2933, 10, -3 }, { 153, 10, -2 }, { 4336, 10, -3 }, { 2933, 10, -3 }, { -2109, 10, -3 }, { 3553, 10, -3 }, { 2933, 10, -3 }, { 2313, 10, -3 }, { 3489, 10, -3 }, { 4336, 10, -3 }, { 4109, 10, -3 }, { 4336, 10, -3 }, { -1179, 10, -3 }, { -3609, 10, -3 }, { -1989, 10, -3 }, { -4419, 10, -3 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 12, 12, 14, 15, 17, 18, 22, 22, 23, 24, 25, 26 }, aid2 { 9, 14, 15, 17, 18, 21, 21, 23, 24, 25, 26, 27, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 472, 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 2 }, { 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 5 }, { 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 '00000371E07B20000400000000000000000000000000000000003C60 80000000000000014000001E02100000000E0AC1182433C083C000008802244250008200002107 00088800086688882022C19391842008689602C8C8271080C00F80004000000000000000800000 000000000000000000'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 "N-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl]-3-phenyl-pip eridine-1-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 "N-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl]-3-phenyl-1-p iperidinecarboxamide" }, { 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 "N-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl]-3-phe nylpiperidine-1-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 "N-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl]-3-phenylpipe ridine-1-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 "N-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl]-3-phenyl-pip eridine-1-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 "N-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl]-3-phenyl-pip eridine-1-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/C22H28ClN3O/c1-25(2)16-14-22(18-7-4-3-5-8-18)13-6 -15-26(17-22)21(27)24-20-11-9-19(23)10-12-20/h3-5,7-12H,6,13-17H2,1-2H3,(H,24, 27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "SQMRZYILEJFWLA-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 { 44, 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 "385.1920902" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H28ClN3O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "385.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN(C)CCC1(CCCN(C1)C(=O)NC2=CC=C(C=C2)Cl)C3=CC=CC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN(C)CCC1(CCCN(C1)C(=O)NC2=CC=C(C=C2)Cl)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 "2021.05.07" }, value fval { 356, 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 "385.1920902" } }, count { heavy-atom 27, 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 } } }