PC-Compounds ::= { { id { id cid 46907753 }, 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 }, element { o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 14, 14, 14, 15, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 12, 10, 11, 13, 12, 34, 35, 13, 15, 13, 16, 19, 23, 24, 8, 9, 12, 25, 10, 26, 27, 11, 28, 29, 30, 31, 32, 33, 15, 16, 17, 37, 36, 18, 20, 19, 38, 21, 22, 39, 22, 40, 41, 42, 43, 44, 45, 46, 47 }, order { double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, 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 }, conformers { { x { { 106603, 10, -4 }, { 71962, 10, -4 }, { 97942, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 94651, 10, -4 }, { 76636, 10, -4 }, { 84607, 10, -4 }, { 95388, 10, -4 }, { 91403, 10, -4 }, { 65856, 10, -4 }, { 69841, 10, -4 }, { 84607, 10, -4 }, { 76636, 10, -4 }, { 103312, 10, -4 }, { 92573, 10, -4 }, { 40611, 10, -4 }, { 54641, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 4042, 10, -3 }, { 4269, 10, -3 }, { 3422, 10, -3 } }, y { { -2095, 10, -3 }, { -1095, 10, -3 }, { -3595, 10, -3 }, { 405, 10, -3 }, { -1095, 10, -3 }, { 3405, 10, -3 }, { -2095, 10, -3 }, { -2595, 10, -3 }, { -1095, 10, -3 }, { -2095, 10, -3 }, { -595, 10, -3 }, { -2595, 10, -3 }, { -595, 10, -3 }, { 405, 10, -3 }, { 905, 10, -3 }, { -595, 10, -3 }, { 905, 10, -3 }, { 1905, 10, -3 }, { 2405, 10, -3 }, { 405, 10, -3 }, { 1905, 10, -3 }, { 905, 10, -3 }, { 3905, 10, -3 }, { 3905, 10, -3 }, { -1785, 10, -3 }, { -307, 10, -2 }, { -307, 10, -2 }, { -12027, 10, -4 }, { -5124, 10, -4 }, { -19873, 10, -4 }, { -26776, 10, -4 }, { -1201, 10, -4 }, { -1201, 10, -4 }, { -3905, 10, -3 }, { -3905, 10, -3 }, { -905, 10, -3 }, { 1525, 10, -3 }, { 2215, 10, -3 }, { -215, 10, -3 }, { 2215, 10, -3 }, { 595, 10, -3 }, { 44419, 10, -4 }, { 4215, 10, -3 }, { 33681, 10, -4 }, { 33681, 10, -4 }, { 4215, 10, -3 }, { 44419, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 14, 14, 17, 17, 18, 19, 20, 21 }, aid2 { 13, 15, 13, 16, 15, 16, 18, 20, 19, 21, 22, 22 } } } } } }, 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 { 414, 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 5 }, { 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 1 }, { 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 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 "2021.10.14" }, value binary '00000371E07BA0000000000000000000000000000000000000003C58 8000000000000001C000001E00100000000D08C19A043FD097481000A802357774008280293102 A009D8212864988828B2C0D9D1842408689002C8C8271480C00E80000040000000000000008000 000000000000000000'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-[5-[3-(dimethylamino)phenyl]pyrimidin-2-yl]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 "2021.10.14" }, value sval "1-[5-[3-(dimethylamino)phenyl]-2-pyrimidinyl]-4-piperidine carboxamide" }, { 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-[5-[3-(dimethylamino)phenyl]pyrimidin-2-yl]piperidine-4- carboxamide" }, { 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-[5-[3-(dimethylamino)phenyl]pyrimidin-2-yl]piperidine-4- carboxamide" }, { 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-[5-[3-(dimethylamino)phenyl]pyrimidin-2-yl]piperidine-4- carboxamide" }, { 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-[5-[3-(dimethylamino)phenyl]pyrimidin-2-yl]isonipecotami de" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C18H23N5O/c1-22(2)16-5-3-4-14(10-16)15-11-20-18(2 1-12-15)23-8-6-13(7-9-23)17(19)24/h3-5,10-13H,6-9H2,1-2H3,(H2,19,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "VDUAJERSEOWBGP-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 18, 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 "325.19026037" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C18H23N5O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "325.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN(C)C1=CC=CC(=C1)C2=CN=C(N=C2)N3CCC(CC3)C(=O)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN(C)C1=CC=CC(=C1)C2=CN=C(N=C2)N3CCC(CC3)C(=O)N" }, { 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 { 754, 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 "325.19026037" } }, count { heavy-atom 24, 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 } } }