PC-Compounds ::= { { id { id cid 57400247 }, 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 { o, o, n, n, 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, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 25 }, aid2 { 17, 18, 5, 17, 48, 15, 16, 18, 7, 8, 26, 9, 10, 17, 27, 11, 28, 29, 12, 30, 31, 15, 32, 33, 16, 34, 35, 13, 36, 37, 14, 38, 39, 14, 40, 41, 42, 43, 44, 45, 46, 47, 19, 20, 21, 22, 49, 23, 50, 24, 25, 24, 51, 52, 53, 54, 55 }, order { double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, 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 }, conformers { { x { { 51906, 10, -4 }, { 101906, 10, -4 }, { 51906, 10, -4 }, { 86906, 10, -4 }, { 41906, 10, -4 }, { 66906, 10, -4 }, { 37568, 10, -4 }, { 37568, 10, -4 }, { 71906, 10, -4 }, { 71906, 10, -4 }, { 27818, 10, -4 }, { 27818, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 81906, 10, -4 }, { 81906, 10, -4 }, { 56906, 10, -4 }, { 96906, 10, -4 }, { 101906, 10, -4 }, { 96906, 10, -4 }, { 111906, 10, -4 }, { 101906, 10, -4 }, { 116906, 10, -4 }, { 111906, 10, -4 }, { 96906, 10, -4 }, { 45205, 10, -4 }, { 63806, 10, -4 }, { 37568, 10, -4 }, { 43612, 10, -4 }, { 43612, 10, -4 }, { 37568, 10, -4 }, { 72983, 10, -4 }, { 6608, 10, -3 }, { 6608, 10, -3 }, { 72983, 10, -4 }, { 22971, 10, -4 }, { 30508, 10, -4 }, { 30508, 10, -4 }, { 22971, 10, -4 }, { 13955, 10, -4 }, { 1731, 10, -3 }, { 1731, 10, -3 }, { 13955, 10, -4 }, { 87733, 10, -4 }, { 8083, 10, -3 }, { 8083, 10, -3 }, { 87733, 10, -4 }, { 55006, 10, -4 }, { 90706, 10, -4 }, { 115006, 10, -4 }, { 123106, 10, -4 }, { 115006, 10, -4 }, { 91537, 10, -4 }, { 93806, 10, -4 }, { 102276, 10, -4 } }, y { { -1287, 10, -4 }, { 16033, 10, -4 }, { 16033, 10, -4 }, { 7373, 10, -4 }, { 16033, 10, -4 }, { 7373, 10, -4 }, { 7024, 10, -4 }, { 25043, 10, -4 }, { 16033, 10, -4 }, { -1287, 10, -4 }, { 4798, 10, -4 }, { 27268, 10, -4 }, { 11033, 10, -4 }, { 21033, 10, -4 }, { 16033, 10, -4 }, { -1287, 10, -4 }, { 7373, 10, -4 }, { 7373, 10, -4 }, { -1287, 10, -4 }, { -9948, 10, -4 }, { -1287, 10, -4 }, { -18608, 10, -4 }, { -9948, 10, -4 }, { -18608, 10, -4 }, { -27268, 10, -4 }, { 10784, 10, -4 }, { 2004, 10, -4 }, { 823, 10, -4 }, { 5644, 10, -4 }, { 26423, 10, -4 }, { 31243, 10, -4 }, { 22139, 10, -4 }, { 18154, 10, -4 }, { -3408, 10, -4 }, { -7393, 10, -4 }, { 933, 10, -4 }, { -788, 10, -4 }, { 32854, 10, -4 }, { 31134, 10, -4 }, { 12413, 10, -4 }, { 5447, 10, -4 }, { 26619, 10, -4 }, { 19654, 10, -4 }, { 18154, 10, -4 }, { 22139, 10, -4 }, { -7393, 10, -4 }, { -3408, 10, -4 }, { 21402, 10, -4 }, { -9948, 10, -4 }, { 4082, 10, -4 }, { -9948, 10, -4 }, { -23977, 10, -4 }, { -24168, 10, -4 }, { -32637, 10, -4 }, { -30368, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 19, 19, 20, 21, 22, 23 }, aid2 { 20, 21, 22, 23, 24, 24 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 449, 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 3 }, { 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 '00000371E07B30000000000000000000000000000000000000003C40 00000600000000010000001E00100000000D28C19804320083C000008802215210008200002400 000888810804C80820328095118421086096008889871C88408E00000200000000000000040000 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-cycloheptyl-1-(3-methylbenzoyl)piperidine-4-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-cycloheptyl-1-[(3-methylphenyl)-oxomethyl]-4-piperidinec arboxamide" }, { 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-cycloheptyl-1-(3-methylbenzoyl)piperidine-4-carbo xamide" }, { 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-cycloheptyl-1-(3-methylbenzoyl)piperidine-4-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-cycloheptyl-1-(3-methylphenyl)carbonyl-piperidine-4-carb oxamide" }, { 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-cycloheptyl-1-m-toluoyl-isonipecotamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H30N2O2/c1-16-7-6-8-18(15-16)21(25)23-13-11-17 (12-14-23)20(24)22-19-9-4-2-3-5-10-19/h6-8,15,17,19H,2-5,9-14H2,1H3,(H,22,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "OBCOZWGDDJJFMF-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 { 39, 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 "342.230728204" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H30N2O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "342.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC(=CC=C1)C(=O)N2CCC(CC2)C(=O)NC3CCCCCC3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC(=CC=C1)C(=O)N2CCC(CC2)C(=O)NC3CCCCCC3" }, { 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 { 494, 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 "342.230728204" } }, count { heavy-atom 25, 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 } } }