PC-Compounds ::= { { id { id cid 46883510 }, 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 }, element { 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, 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, 2, 2, 3, 3, 3, 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, 23, 23, 24, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 12, 7, 9, 12, 12, 18, 43, 25, 28, 6, 7, 10, 11, 8, 30, 31, 32, 33, 9, 34, 35, 36, 37, 13, 14, 38, 39, 40, 15, 41, 16, 42, 17, 44, 17, 45, 46, 19, 47, 48, 20, 21, 22, 49, 23, 50, 24, 51, 24, 52, 25, 26, 27, 53, 29, 54, 29, 55, 56 }, order { double, single, single, single, single, single, single, single, double, 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, double, single, 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 }, conformers { { x { { 4, 10, 0 }, { 4866, 10, -3 }, { 5732, 10, -3 }, { 100622, 10, -4 }, { 4, 10, 0 }, { 4866, 10, -3 }, { 4, 10, 0 }, { 5732, 10, -3 }, { 5732, 10, -3 }, { 35, 10, -1 }, { 3, 10, 0 }, { 4866, 10, -3 }, { 25, 10, -1 }, { 4, 10, 0 }, { 2, 10, 0 }, { 35, 10, -1 }, { 25, 10, -1 }, { 5732, 10, -3 }, { 65981, 10, -4 }, { 74641, 10, -4 }, { 65981, 10, -4 }, { 83301, 10, -4 }, { 74641, 10, -4 }, { 83301, 10, -4 }, { 91962, 10, -4 }, { 91962, 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 }, { 219, 10, -2 }, { 462, 10, -2 }, { 6269, 10, -3 }, { 138, 10, -2 }, { 381, 10, -2 }, { 219, 10, -2 }, { 51215, 10, -4 }, { 552, 10, -2 }, { 74641, 10, -4 }, { 60611, 10, -4 }, { 88671, 10, -4 }, { 74641, 10, -4 }, { 86592, 10, -4 }, { 100622, 10, -4 }, { 114651, 10, -4 }, { 114651, 10, -4 } }, y { { -549, 10, -3 }, { 951, 10, -3 }, { -549, 10, -3 }, { -3049, 10, -3 }, { 2451, 10, -3 }, { 2951, 10, -3 }, { 1451, 10, -3 }, { 2451, 10, -3 }, { 1451, 10, -3 }, { 3317, 10, -3 }, { 2451, 10, -3 }, { -49, 10, -3 }, { 3317, 10, -3 }, { 4183, 10, -3 }, { 4183, 10, -3 }, { 5049, 10, -3 }, { 5049, 10, -3 }, { -1549, 10, -3 }, { -2049, 10, -3 }, { -1549, 10, -3 }, { -3049, 10, -3 }, { -2049, 10, -3 }, { -3549, 10, -3 }, { -3049, 10, -3 }, { -3549, 10, -3 }, { -4549, 10, -3 }, { -5049, 10, -3 }, { -3549, 10, -3 }, { -4549, 10, -3 }, { 34259, 10, -4 }, { 34259, 10, -4 }, { 15586, 10, -4 }, { 8684, 10, -4 }, { 23433, 10, -4 }, { 30336, 10, -4 }, { 8684, 10, -4 }, { 15586, 10, -4 }, { 3071, 10, -3 }, { 2451, 10, -3 }, { 1831, 10, -3 }, { 278, 10, -2 }, { 4183, 10, -3 }, { -239, 10, -3 }, { 4183, 10, -3 }, { 5586, 10, -3 }, { 5586, 10, -3 }, { -14414, 10, -4 }, { -21316, 10, -4 }, { -929, 10, -3 }, { -3359, 10, -3 }, { -1739, 10, -3 }, { -4169, 10, -3 }, { -4859, 10, -3 }, { -5669, 10, -3 }, { -3239, 10, -3 }, { -4859, 10, -3 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 10, 10, 13, 14, 15, 16, 19, 19, 20, 21, 22, 23, 25, 26, 27, 28 }, aid2 { 25, 28, 11, 13, 14, 15, 16, 17, 17, 20, 21, 22, 23, 24, 24, 26, 27, 29, 29 } } } } } }, 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 { 524, 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 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 "2021.05.07" }, value binary '00000371E07B20000000000000000000000000000000000000003C78 8100000000000001D000001E00100000000E08C11E043F8093C81000A803346754008280203102 2008D8A03864988820E2C09191842008688602C8C8071080C00FC0000000000000008000000000 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 "3-methyl-3-phenyl-N-[[4-(2-pyridyl)phenyl]methyl]piperidin e-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 "3-methyl-3-phenyl-N-[[4-(2-pyridinyl)phenyl]methyl]-1-pipe ridinecarboxamide" }, { 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 "3-methyl-3-phenyl-N-[(4-pyridin-2-ylphenyl)methyl]p iperidine-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 "3-methyl-3-phenyl-N-[(4-pyridin-2-ylphenyl)methyl]piperidi ne-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 "3-methyl-3-phenyl-N-[(4-pyridin-2-ylphenyl)methyl]piperidi ne-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 "3-methyl-3-phenyl-N-[4-(2-pyridyl)benzyl]piperidine-1-carb oxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C25H27N3O/c1-25(22-8-3-2-4-9-22)15-7-17-28(19-25) 24(29)27-18-20-11-13-21(14-12-20)23-10-5-6-16-26-23/h2-6,8-14,16H,7,15,17-19H2 ,1H3,(H,27,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JQJWBTBQHCLTMC-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 "385.215412493" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H27N3O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "385.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1(CCCN(C1)C(=O)NCC2=CC=C(C=C2)C3=CC=CC=N3)C4=CC=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1(CCCN(C1)C(=O)NCC2=CC=C(C=C2)C3=CC=CC=N3)C4=CC=CC=C4" }, { 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 { 452, 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 "385.215412493" } }, count { heavy-atom 29, 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 } } }