PC-Compounds ::= { { id { id cid 69300660 }, 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, 58, 59, 60 }, element { o, o, n, n, n, 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, 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, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 22, 23, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 30, 30, 31, 31, 32 }, aid2 { 9, 15, 29, 12, 13, 14, 20, 21, 49, 22, 23, 52, 21, 22, 21, 26, 29, 59, 60, 10, 11, 33, 12, 34, 35, 13, 36, 37, 38, 39, 40, 41, 42, 43, 44, 16, 17, 18, 45, 19, 46, 20, 47, 20, 48, 25, 24, 50, 51, 27, 28, 26, 29, 53, 30, 54, 31, 55, 32, 56, 32, 57, 58 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, double, 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, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, 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, 56, 57, 58, 59, 60 }, conformers { { x { { 115263, 10, -4 }, { 3732, 10, -3 }, { 141244, 10, -4 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 123923, 10, -4 }, { 132583, 10, -4 }, { 123923, 10, -4 }, { 141244, 10, -4 }, { 132583, 10, -4 }, { 149904, 10, -4 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 118554, 10, -4 }, { 136569, 10, -4 }, { 128598, 10, -4 }, { 117817, 10, -4 }, { 121803, 10, -4 }, { 147349, 10, -4 }, { 143364, 10, -4 }, { 128598, 10, -4 }, { 136569, 10, -4 }, { 146804, 10, -4 }, { 155273, 10, -4 }, { 153004, 10, -4 }, { 97942, 10, -4 }, { 111972, 10, -4 }, { 83913, 10, -4 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 40611, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 40611, 10, -4 }, { 5135, 10, -3 } }, y { { 1845, 10, -3 }, { 1345, 10, -3 }, { 345, 10, -3 }, { -155, 10, -3 }, { -155, 10, -3 }, { -155, 10, -3 }, { 1345, 10, -3 }, { 2845, 10, -3 }, { 1345, 10, -3 }, { 1845, 10, -3 }, { 345, 10, -3 }, { 1345, 10, -3 }, { -155, 10, -3 }, { -155, 10, -3 }, { 1345, 10, -3 }, { 1845, 10, -3 }, { 345, 10, -3 }, { 1345, 10, -3 }, { -155, 10, -3 }, { 345, 10, -3 }, { 345, 10, -3 }, { 345, 10, -3 }, { -1155, 10, -3 }, { -1655, 10, -3 }, { 1345, 10, -3 }, { 1845, 10, -3 }, { -1155, 10, -3 }, { -2655, 10, -3 }, { 1845, 10, -3 }, { -1655, 10, -3 }, { -3155, 10, -3 }, { -2655, 10, -3 }, { 1035, 10, -3 }, { 232, 10, -2 }, { 232, 10, -2 }, { 4527, 10, -4 }, { -2376, 10, -4 }, { 12373, 10, -4 }, { 19276, 10, -4 }, { -6299, 10, -4 }, { -6299, 10, -4 }, { -6919, 10, -4 }, { -465, 10, -3 }, { 3819, 10, -4 }, { 2465, 10, -3 }, { 35, 10, -3 }, { 1655, 10, -3 }, { -775, 10, -3 }, { -775, 10, -3 }, { -17376, 10, -4 }, { -10473, 10, -4 }, { 155, 10, -3 }, { 2465, 10, -3 }, { -535, 10, -3 }, { -2965, 10, -3 }, { -1345, 10, -3 }, { -3775, 10, -3 }, { -2965, 10, -3 }, { 3155, 10, -3 }, { 3155, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 15, 15, 16, 17, 18, 19, 22, 24, 24, 25, 27, 28, 30, 31 }, aid2 { 21, 22, 21, 26, 16, 17, 18, 19, 20, 20, 25, 27, 28, 26, 30, 31, 32, 32 } } } } } }, 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 { 571, 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 7 }, { 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 3 }, { 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 8 }, { 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 '00000371E07BB0000000000000000000000000000000000000003C78 8100000000000001D000001E00100000000C1CE19A063FF697C81400A802377774008288293522 A009D8A12E6CD88C2EAAC4F9DB863CA8EED013C8E8E7B0C0000E00400000000000000080000000 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 "4-(benzylamino)-2-[4-[(1-methyl-4-piperidyl)oxy]anilino]py rimidine-5-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 "2-[4-[(1-methyl-4-piperidinyl)oxy]anilino]-4-[(phenylmethy l)amino]-5-pyrimidinecarboxamide" }, { 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 "4-(benzylamino)-2-[4-(1-methylpiperidin-4-yl)oxyanilino]py rimidine-5-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 "4-(benzylamino)-2-[4-(1-methylpiperidin-4-yl)oxyanilino]py rimidine-5-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 "2-[[4-(1-methylpiperidin-4-yl)oxyphenyl]amino]-4-[(phenylm ethyl)amino]pyrimidine-5-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 "4-(benzylamino)-2-[4-[(1-methyl-4-piperidyl)oxy]anilino]py rimidine-5-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C24H28N6O2/c1-30-13-11-20(12-14-30)32-19-9-7-18(8 -10-19)28-24-27-16-21(22(25)31)23(29-24)26-15-17-5-3-2-4-6-17/h2-10,16,20H,11- 15H2,1H3,(H2,25,31)(H2,26,27,28,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "AMKDPGLWPIZTEH-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 "432.22737416" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H28N6O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "432.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1CCC(CC1)OC2=CC=C(C=C2)NC3=NC=C(C(=N3)NCC4=CC=CC=C4)C(=O )N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1CCC(CC1)OC2=CC=C(C=C2)NC3=NC=C(C(=N3)NCC4=CC=CC=C4)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 "2021.05.07" }, value fval { 105, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "432.22737416" } }, count { heavy-atom 32, 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 } } }