PC-Compounds ::= { { id { id cid 649960 }, 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 }, element { o, o, n, n, n, n, n, 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, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 14, 14, 14, 15, 15, 15, 17, 17, 17, 19, 19, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 16, 18, 8, 11, 12, 13, 18, 20, 12, 13, 12, 17, 33, 16, 18, 36, 9, 22, 23, 10, 24, 25, 14, 15, 26, 13, 16, 27, 28, 29, 30, 31, 32, 19, 34, 35, 21, 37, 38, 39, 40, 41, 42, 43, 44 }, order { double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, 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 } }, 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 }, conformers { { x { { 3732, 10, -3 }, { 2, 10, 0 }, { 55443, 10, -4 }, { 3732, 10, -3 }, { 55443, 10, -4 }, { 71279, 10, -4 }, { 2866, 10, -3 }, { 5855, 10, -3 }, { 68335, 10, -4 }, { 71441, 10, -4 }, { 45981, 10, -4 }, { 61279, 10, -4 }, { 45981, 10, -4 }, { 81226, 10, -4 }, { 64763, 10, -4 }, { 3732, 10, -3 }, { 76279, 10, -4 }, { 2866, 10, -3 }, { 86279, 10, -4 }, { 3732, 10, -3 }, { 91279, 10, -4 }, { 58344, 10, -4 }, { 52411, 10, -4 }, { 6854, 10, -3 }, { 74473, 10, -4 }, { 65374, 10, -4 }, { 82505, 10, -4 }, { 87293, 10, -4 }, { 79948, 10, -4 }, { 69378, 10, -4 }, { 60622, 10, -4 }, { 60148, 10, -4 }, { 74379, 10, -4 }, { 70453, 10, -4 }, { 77356, 10, -4 }, { 23291, 10, -4 }, { 92105, 10, -4 }, { 85202, 10, -4 }, { 3112, 10, -3 }, { 3732, 10, -3 }, { 4352, 10, -3 }, { 8591, 10, -3 }, { 94379, 10, -4 }, { 96648, 10, -4 } }, y { { 11718, 10, -4 }, { -18282, 10, -4 }, { -234, 10, -4 }, { -18282, 10, -4 }, { -16329, 10, -4 }, { -8281, 10, -4 }, { -3281, 10, -4 }, { 9271, 10, -4 }, { 11333, 10, -4 }, { 20838, 10, -4 }, { -3281, 10, -4 }, { -8281, 10, -4 }, { -13282, 10, -4 }, { 22901, 10, -4 }, { 28282, 10, -4 }, { 1719, 10, -4 }, { -16942, 10, -4 }, { -13282, 10, -4 }, { -16942, 10, -4 }, { -28282, 10, -4 }, { -25602, 10, -4 }, { 15468, 10, -4 }, { 10145, 10, -4 }, { 5137, 10, -4 }, { 1046, 10, -3 }, { 1956, 10, -3 }, { 16834, 10, -4 }, { 24179, 10, -4 }, { 28967, 10, -4 }, { 32422, 10, -4 }, { 32896, 10, -4 }, { 24141, 10, -4 }, { -2912, 10, -4 }, { -19062, 10, -4 }, { -23048, 10, -4 }, { -181, 10, -4 }, { -14821, 10, -4 }, { -10836, 10, -4 }, { -28282, 10, -4 }, { -34482, 10, -4 }, { -28282, 10, -4 }, { -28702, 10, -4 }, { -30971, 10, -4 }, { -22502, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 4, 5, 5, 7, 7, 11, 11 }, aid2 { 11, 12, 13, 18, 12, 13, 16, 18, 13, 16 } } } } } }, 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 { 401, 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 4 }, { 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 2 }, { 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 6 }, { 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 '00000371E073B0000000000000000000000000000001600000002C00 00000000000058018000001E00100000000D08C1960403B017CC1000A8010770740080802D0710 A0015081A8544080480840C820140088081722C000600000000800000000000000000000000000 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 "7-isopentyl-3-methyl-8-(propylamino)purine-2,6-dione" }, { 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 "3-methyl-7-(3-methylbutyl)-8-(propylamino)purine-2,6-dione" }, { 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 "3-methyl-7-(3-methylbutyl)-8-(propylamino)purine-2,6-dione" }, { 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 "3-methyl-7-(3-methylbutyl)-8-(propylamino)purine-2,6-dione" }, { 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 "3-methyl-7-(3-methylbutyl)-8-(propylamino)purine-2,6-dione" }, { 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 "7-isoamyl-3-methyl-8-(propylamino)xanthine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C14H23N5O2/c1-5-7-15-13-16-11-10(19(13)8-6-9(2)3) 12(20)17-14(21)18(11)4/h9H,5-8H2,1-4H3,(H,15,16)(H,17,20,21)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "QSODLGCSJCVGHZ-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 { 22, 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 "293.18517499" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C14H23N5O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "293.36" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCNC1=NC2=C(N1CCC(C)C)C(=O)NC(=O)N2C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCNC1=NC2=C(N1CCC(C)C)C(=O)NC(=O)N2C" }, { 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 { 793, 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 "293.18517499" } }, count { heavy-atom 21, 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 } } }