PC-Compounds ::= { { id { id cid 46883509 }, 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, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30 }, aid2 { 28, 12, 7, 9, 12, 12, 18, 44, 6, 7, 10, 11, 8, 31, 32, 33, 34, 9, 35, 36, 37, 38, 13, 14, 39, 40, 41, 15, 42, 16, 43, 17, 45, 17, 46, 47, 19, 48, 49, 20, 21, 23, 50, 24, 51, 23, 24, 25, 52, 53, 26, 27, 28, 54, 29, 55, 30, 30, 56, 57 }, order { single, double, 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, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 5, above 6, 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, 56, 57 }, conformers { { x { { 100622, 10, -4 }, { 4, 10, 0 }, { 4866, 10, -3 }, { 5732, 10, -3 }, { 4, 10, 0 }, { 4866, 10, -3 }, { 4, 10, 0 }, { 5732, 10, -3 }, { 5732, 10, -3 }, { 35, 10, -1 }, { 3, 10, 0 }, { 4866, 10, -3 }, { 4, 10, 0 }, { 25, 10, -1 }, { 35, 10, -1 }, { 2, 10, 0 }, { 25, 10, -1 }, { 5732, 10, -3 }, { 65981, 10, -4 }, { 65981, 10, -4 }, { 74641, 10, -4 }, { 83301, 10, -4 }, { 74641, 10, -4 }, { 83301, 10, -4 }, { 91962, 10, -4 }, { 91962, 10, -4 }, { 100622, 10, -4 }, { 100622, 10, -4 }, { 109282, 10, -4 }, { 109282, 10, -4 }, { 52646, 10, -4 }, { 44675, 10, -4 }, { 33894, 10, -4 }, { 3788, 10, -3 }, { 63426, 10, -4 }, { 59441, 10, -4 }, { 59441, 10, -4 }, { 63426, 10, -4 }, { 3, 10, 0 }, { 238, 10, -2 }, { 3, 10, 0 }, { 462, 10, -2 }, { 219, 10, -2 }, { 6269, 10, -3 }, { 381, 10, -2 }, { 138, 10, -2 }, { 219, 10, -2 }, { 51215, 10, -4 }, { 552, 10, -2 }, { 60611, 10, -4 }, { 74641, 10, -4 }, { 74641, 10, -4 }, { 88671, 10, -4 }, { 86592, 10, -4 }, { 100622, 10, -4 }, { 114651, 10, -4 }, { 114651, 10, -4 } }, y { { -5549, 10, -3 }, { -49, 10, -3 }, { 1451, 10, -3 }, { -49, 10, -3 }, { 2951, 10, -3 }, { 3451, 10, -3 }, { 1951, 10, -3 }, { 2951, 10, -3 }, { 1951, 10, -3 }, { 3817, 10, -3 }, { 2951, 10, -3 }, { 451, 10, -3 }, { 4683, 10, -3 }, { 3817, 10, -3 }, { 5549, 10, -3 }, { 4683, 10, -3 }, { 5549, 10, -3 }, { -1049, 10, -3 }, { -1549, 10, -3 }, { -2549, 10, -3 }, { -1049, 10, -3 }, { -2549, 10, -3 }, { -3049, 10, -3 }, { -1549, 10, -3 }, { -3049, 10, -3 }, { -4049, 10, -3 }, { -2549, 10, -3 }, { -4549, 10, -3 }, { -3049, 10, -3 }, { -4049, 10, -3 }, { 39259, 10, -4 }, { 39259, 10, -4 }, { 20586, 10, -4 }, { 13684, 10, -4 }, { 28433, 10, -4 }, { 35336, 10, -4 }, { 13684, 10, -4 }, { 20586, 10, -4 }, { 3571, 10, -3 }, { 2951, 10, -3 }, { 2331, 10, -3 }, { 4683, 10, -3 }, { 328, 10, -2 }, { 261, 10, -3 }, { 6086, 10, -3 }, { 4683, 10, -3 }, { 6086, 10, -3 }, { -9414, 10, -4 }, { -16316, 10, -4 }, { -2859, 10, -3 }, { -429, 10, -3 }, { -3669, 10, -3 }, { -1239, 10, -3 }, { -4359, 10, -3 }, { -1929, 10, -3 }, { -2739, 10, -3 }, { -4359, 10, -3 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 10, 10, 13, 14, 15, 16, 19, 19, 20, 21, 22, 22, 25, 25, 26, 27, 28, 29 }, aid2 { 11, 13, 14, 15, 16, 17, 17, 20, 21, 23, 24, 23, 24, 26, 27, 28, 29, 30, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.09.10" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 555, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 1 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07B20000400000000000000000000000000000000003C60 C1000000000000015000001E02100000000E02C11824330083C000008802204210008200002005 000888800806888820228193118420086886028888071080C00FC0000020000000008000004000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[[4-(3-chlorophenyl)phenyl]methyl]-3-methyl-3-phenyl-pip eridine-1-carboxamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[[4-(3-chlorophenyl)phenyl]methyl]-3-methyl-3-phenyl-1-p iperidinecarboxamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[[4-(3-chlorophenyl)phenyl]methyl]-3-methyl-3-phe nylpiperidine-1-carboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[[4-(3-chlorophenyl)phenyl]methyl]-3-methyl-3-phenylpipe ridine-1-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[[4-(3-chlorophenyl)phenyl]methyl]-3-methyl-3-phenyl-pip eridine-1-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[4-(3-chlorophenyl)benzyl]-3-methyl-3-phenyl-piperidine- 1-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C26H27ClN2O/c1-26(23-8-3-2-4-9-23)15-6-16-29(19-2 6)25(30)28-18-20-11-13-21(14-12-20)22-7-5-10-24(27)17-22/h2-5,7-14,17H,6,15-16 ,18-19H2,1H3,(H,28,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "SFAHBRRRIPXYTB-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 61, 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 "418.1811912" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C26H27ClN2O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "419.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1(CCCN(C1)C(=O)NCC2=CC=C(C=C2)C3=CC(=CC=C3)Cl)C4=CC=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1(CCCN(C1)C(=O)NCC2=CC=C(C=C2)C3=CC(=CC=C3)Cl)C4=CC=CC=C4" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 323, 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 "418.1811912" } }, count { heavy-atom 30, 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 } } }