PC-Compounds ::= { { id { id cid 5330286 }, 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, 61, 62 }, element { o, o, n, 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, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 20, 21, 21, 21, 22, 23, 23, 23, 24, 24, 24, 26, 26, 27, 27, 28, 28, 29, 29, 29, 30, 31, 31, 32, 33 }, aid2 { 16, 22, 10, 15, 16, 15, 25, 23, 24, 28, 26, 27, 55, 20, 25, 25, 30, 56, 30, 32, 11, 12, 34, 13, 35, 36, 14, 37, 38, 14, 39, 40, 41, 42, 17, 18, 19, 20, 19, 22, 21, 43, 48, 49, 50, 29, 26, 44, 45, 27, 46, 47, 51, 52, 53, 54, 31, 32, 57, 58, 59, 33, 33, 60, 61, 62 }, order { double, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, 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, 61, 62 }, conformers { { x { { 2866, 10, -3 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 6358, 10, -3 }, { 116, 10, -1 }, { 133359, 10, -4 }, { 72641, 10, -4 }, { 81282, 10, -4 }, { 9, 10, 0 }, { 45981, 10, -4 }, { 37891, 10, -4 }, { 54071, 10, -4 }, { 40981, 10, -4 }, { 50981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 6358, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 124641, 10, -4 }, { 116038, 10, -4 }, { 72641, 10, -4 }, { 13332, 10, -3 }, { 124718, 10, -4 }, { 10732, 10, -3 }, { 2866, 10, -3 }, { 89962, 10, -4 }, { 107282, 10, -4 }, { 9868, 10, -3 }, { 98602, 10, -4 }, { 51505, 10, -4 }, { 34791, 10, -4 }, { 32227, 10, -4 }, { 59735, 10, -4 }, { 57171, 10, -4 }, { 34916, 10, -4 }, { 41629, 10, -4 }, { 50333, 10, -4 }, { 57045, 10, -4 }, { 63509, 10, -4 }, { 120637, 10, -4 }, { 128608, 10, -4 }, { 11394, 10, -3 }, { 109929, 10, -4 }, { 52181, 10, -4 }, { 45981, 10, -4 }, { 39781, 10, -4 }, { 135418, 10, -4 }, { 13943, 10, -3 }, { 128721, 10, -4 }, { 120751, 10, -4 }, { 13874, 10, -3 }, { 81258, 10, -4 }, { 3486, 10, -3 }, { 2866, 10, -3 }, { 2246, 10, -3 }, { 112639, 10, -4 }, { 98703, 10, -4 }, { 98578, 10, -4 } }, y { { -4601, 10, -4 }, { 10398, 10, -4 }, { -4601, 10, -4 }, { -4948, 10, -4 }, { 15023, 10, -4 }, { 24956, 10, -4 }, { 10607, 10, -4 }, { -4843, 10, -4 }, { 10124, 10, -4 }, { -14602, 10, -4 }, { -20479, 10, -4 }, { -20479, 10, -4 }, { -2999, 10, -3 }, { -2999, 10, -3 }, { 399, 10, -4 }, { 399, 10, -4 }, { 10398, 10, -4 }, { 10398, 10, -4 }, { 15398, 10, -4 }, { 15745, 10, -4 }, { 25398, 10, -4 }, { 15398, 10, -4 }, { 999, 10, -3 }, { 25023, 10, -4 }, { 19, 10, -3 }, { 14957, 10, -4 }, { 2999, 10, -3 }, { 10057, 10, -4 }, { 25398, 10, -4 }, { 124, 10, -4 }, { 57, 10, -4 }, { 1509, 10, -3 }, { -491, 10, -3 }, { -11787, 10, -4 }, { -1511, 10, -3 }, { -23001, 10, -4 }, { -23001, 10, -4 }, { -1511, 10, -3 }, { -31279, 10, -4 }, { -36156, 10, -4 }, { -36156, 10, -4 }, { -31279, 10, -4 }, { 21945, 10, -4 }, { 5256, 10, -4 }, { 5225, 10, -4 }, { 30858, 10, -4 }, { 2397, 10, -3 }, { 25398, 10, -4 }, { 31598, 10, -4 }, { 25398, 10, -4 }, { 9122, 10, -4 }, { 1601, 10, -3 }, { 34724, 10, -4 }, { 34755, 10, -4 }, { 28036, 10, -4 }, { -11043, 10, -4 }, { 25398, 10, -4 }, { 31598, 10, -4 }, { 25398, 10, -4 }, { -3064, 10, -4 }, { 2129, 10, -3 }, { -1111, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 4, 7, 7, 9, 9, 15, 16, 17, 17, 18, 28, 28, 30, 31 }, aid2 { 15, 16, 15, 25, 20, 25, 30, 32, 17, 18, 19, 20, 19, 31, 32, 33, 33 } } } } } }, 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 { 775, 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 8 }, { 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 2 }, { 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 5 }, { 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 '00000371E07BB0000000000000000000000000000001800000002C58 B100000000000081E000001E00100000000C2CC19A043FF097C81000A802B77774008280293112 A009D8A13874D88868FAC8D9D1942408689702C8C9261000000800000000000000000000000000 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 "6-acetyl-8-cyclopentyl-5-methyl-2-[(5-piperazin-1-yl-2-pyr idyl)amino]pyrido[2,3-d]pyrimidin-7-one" }, { 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 "6-acetyl-8-cyclopentyl-5-methyl-2-[[5-(1-piperazinyl)-2-py ridinyl]amino]-7-pyrido[2,3-d]pyrimidinone" }, { 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 "6-acetyl-8-cyclopentyl-5-methyl-2-[(5-piperazin-1-ylpyridi n-2-yl)amino]pyrido[2,3-d]pyrimidin-7-one" }, { 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 "6-acetyl-8-cyclopentyl-5-methyl-2-[(5-piperazin-1-ylpyridi n-2-yl)amino]pyrido[2,3-d]pyrimidin-7-one" }, { 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 "8-cyclopentyl-6-ethanoyl-5-methyl-2-[(5-piperazin-1-ylpyri din-2-yl)amino]pyrido[2,3-d]pyrimidin-7-one" }, { 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 "6-acetyl-8-cyclopentyl-5-methyl-2-[(5-piperazino-2-pyridyl )amino]pyrido[2,3-d]pyrimidin-7-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C24H29N7O2/c1-15-19-14-27-24(28-20-8-7-18(13-26-2 0)30-11-9-25-10-12-30)29-22(19)31(17-5-3-4-6-17)23(33)21(15)16(2)32/h7-8,13-14 ,17,25H,3-6,9-12H2,1-2H3,(H,26,27,28,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "AHJRHEGDXFFMBM-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 "447.23827319" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C24H29N7O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "447.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(C(=O)N(C2=NC(=NC=C12)NC3=NC=C(C=C3)N4CCNCC4)C5CCCC5) C(=O)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(C(=O)N(C2=NC(=NC=C12)NC3=NC=C(C=C3)N4CCNCC4)C5CCCC5) C(=O)C" }, { 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 { 103, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "447.23827319" } }, count { heavy-atom 33, 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 } } }