PC-Compounds ::= { { id { id cid 67502467 }, 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 }, element { o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 17, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 25, 25, 25 }, aid2 { 18, 24, 25, 12, 13, 37, 16, 17, 16, 19, 40, 18, 41, 42, 8, 9, 12, 26, 10, 27, 28, 11, 29, 30, 11, 31, 32, 33, 34, 35, 36, 14, 15, 17, 18, 16, 38, 39, 20, 21, 22, 43, 23, 44, 24, 45, 24, 46, 47, 48, 49 }, order { double, single, single, single, single, 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, double, double, single, single, single, single, double, single, single, single, double, single, double, 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, 48, 49 }, conformers { { x { { 3403, 10, -3 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 25369, 10, -4 }, { 6001, 10, -3 }, { 681, 10, -2 }, { 5192, 10, -3 }, { 6501, 10, -3 }, { 5501, 10, -3 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 77331, 10, -4 }, { 6001, 10, -3 }, { 77331, 10, -4 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 65535, 10, -4 }, { 712, 10, -2 }, { 73764, 10, -4 }, { 46256, 10, -4 }, { 4882, 10, -3 }, { 71075, 10, -4 }, { 64362, 10, -4 }, { 55658, 10, -4 }, { 48946, 10, -4 }, { 62131, 10, -4 }, { 66116, 10, -4 }, { 45981, 10, -4 }, { 6538, 10, -3 }, { 3732, 10, -3 }, { 7404, 10, -3 }, { 2, 10, 0 }, { 25369, 10, -4 }, { 54641, 10, -4 }, { 827, 10, -2 }, { 54641, 10, -4 }, { 827, 10, -2 }, { 74231, 10, -4 }, { 827, 10, -2 }, { 80431, 10, -4 } }, y { { 22306, 10, -4 }, { -47694, 10, -4 }, { 22306, 10, -4 }, { -7694, 10, -4 }, { -7694, 10, -4 }, { 7306, 10, -4 }, { 37306, 10, -4 }, { 43184, 10, -4 }, { 43184, 10, -4 }, { 52694, 10, -4 }, { 52694, 10, -4 }, { 27306, 10, -4 }, { 12306, 10, -4 }, { 7306, 10, -4 }, { 7306, 10, -4 }, { -2694, 10, -4 }, { -2694, 10, -4 }, { 12306, 10, -4 }, { -17694, 10, -4 }, { -22694, 10, -4 }, { -22694, 10, -4 }, { -32694, 10, -4 }, { -32694, 10, -4 }, { -37694, 10, -4 }, { -52694, 10, -4 }, { 34491, 10, -4 }, { 37814, 10, -4 }, { 45705, 10, -4 }, { 45705, 10, -4 }, { 37814, 10, -4 }, { 53983, 10, -4 }, { 5886, 10, -3 }, { 5886, 10, -3 }, { 53983, 10, -4 }, { 2148, 10, -3 }, { 28382, 10, -4 }, { 25406, 10, -4 }, { 10406, 10, -4 }, { -5794, 10, -4 }, { -4594, 10, -4 }, { 10406, 10, -4 }, { 1106, 10, -4 }, { -19594, 10, -4 }, { -19594, 10, -4 }, { -35794, 10, -4 }, { -35794, 10, -4 }, { -58064, 10, -4 }, { -55794, 10, -4 }, { -47325, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 13, 13, 14, 15, 19, 19, 20, 21, 22, 23 }, aid2 { 16, 17, 14, 15, 17, 16, 20, 21, 22, 23, 24, 24 } } } } } }, 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 { 42, 10, 1 } }, { 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 3 }, { 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 7 }, { 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 '00000371E07BB0000000000000000000000000000001800000003C40 0000000000000001C000001E00100000000D0CC19A063FF692C81400A802377774008288293522 2009D8A13E6CD88C267AC4FDDB8435A86CD013C8E9E7B841000E00400000000000000080000000 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 "4-(cyclopentylmethylamino)-6-(4-methoxyanilino)pyridine-3- 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 "4-(cyclopentylmethylamino)-6-(4-methoxyanilino)-3-pyridine 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 "4-(cyclopentylmethylamino)-6-(4-methoxyanilino)pyridine-3- 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 "4-(cyclopentylmethylamino)-6-(4-methoxyanilino)pyridine-3- 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 "4-(cyclopentylmethylamino)-6-[(4-methoxyphenyl)amino]pyrid ine-3-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 "4-(cyclopentylmethylamino)-6-(p-anisidino)nicotinamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C19H24N4O2/c1-25-15-8-6-14(7-9-15)23-18-10-17(16( 12-22-18)19(20)24)21-11-13-4-2-3-5-13/h6-10,12-13H,2-5,11H2,1H3,(H2,20,24)(H2, 21,22,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ARAVBRAUFYHREC-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 { 39, 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 "340.18992602" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C19H24N4O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "340.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC=C(C=C1)NC2=NC=C(C(=C2)NCC3CCCC3)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 "COC1=CC=C(C=C1)NC2=NC=C(C(=C2)NCC3CCCC3)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 { 893, 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 "340.18992602" } }, 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 } } }