PC-Compounds ::= { { id { id cid 5310346 }, 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 }, element { s, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 11, 11, 11, 12, 12, 12, 12, 13, 13, 15, 15, 15, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 26 }, aid2 { 10, 13, 14, 16, 8, 10, 11, 9, 16, 18, 9, 10, 14, 16, 35, 9, 14, 19, 27, 28, 13, 15, 29, 30, 31, 32, 17, 33, 34, 20, 21, 36, 37, 38, 22, 39, 23, 40, 24, 41, 26, 42, 25, 43, 25, 44, 45, 46, 47, 48 }, order { single, single, double, double, 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, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 19, ltop 11, lbottom 39, right 22, rtop 42, rbottom 26, parity opposite, type planar } }, 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 }, conformers { { x { { 71279, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 55443, 10, -4 }, { 3732, 10, -3 }, { 55443, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 61279, 10, -4 }, { 5855, 10, -3 }, { 86279, 10, -4 }, { 76279, 10, -4 }, { 3732, 10, -3 }, { 91279, 10, -4 }, { 2866, 10, -3 }, { 101279, 10, -4 }, { 3732, 10, -3 }, { 68335, 10, -4 }, { 106279, 10, -4 }, { 106279, 10, -4 }, { 71441, 10, -4 }, { 116279, 10, -4 }, { 116279, 10, -4 }, { 121279, 10, -4 }, { 81226, 10, -4 }, { 58344, 10, -4 }, { 52411, 10, -4 }, { 92105, 10, -4 }, { 85202, 10, -4 }, { 70453, 10, -4 }, { 77356, 10, -4 }, { 85453, 10, -4 }, { 92356, 10, -4 }, { 23291, 10, -4 }, { 3112, 10, -3 }, { 3732, 10, -3 }, { 4352, 10, -3 }, { 72475, 10, -4 }, { 103179, 10, -4 }, { 103179, 10, -4 }, { 67301, 10, -4 }, { 119379, 10, -4 }, { 119379, 10, -4 }, { 127479, 10, -4 }, { 82505, 10, -4 }, { 87293, 10, -4 }, { 79948, 10, -4 } }, y { { -3877, 10, -4 }, { 16123, 10, -4 }, { -13877, 10, -4 }, { 417, 10, -3 }, { -13877, 10, -4 }, { -11924, 10, -4 }, { 1123, 10, -4 }, { 1123, 10, -4 }, { -8877, 10, -4 }, { -3877, 10, -4 }, { 13676, 10, -4 }, { -12537, 10, -4 }, { -12537, 10, -4 }, { 6123, 10, -4 }, { -21197, 10, -4 }, { -8877, 10, -4 }, { -21197, 10, -4 }, { -23877, 10, -4 }, { 15738, 10, -4 }, { -29858, 10, -4 }, { -12537, 10, -4 }, { 25243, 10, -4 }, { -29858, 10, -4 }, { -12537, 10, -4 }, { -21197, 10, -4 }, { 27305, 10, -4 }, { 19872, 10, -4 }, { 14549, 10, -4 }, { -10417, 10, -4 }, { -6431, 10, -4 }, { -14658, 10, -4 }, { -18643, 10, -4 }, { -23318, 10, -4 }, { -27303, 10, -4 }, { 4223, 10, -4 }, { -23877, 10, -4 }, { -30077, 10, -4 }, { -23877, 10, -4 }, { 11123, 10, -4 }, { -35227, 10, -4 }, { -7168, 10, -4 }, { 29858, 10, -4 }, { -35227, 10, -4 }, { -7168, 10, -4 }, { -21197, 10, -4 }, { 21238, 10, -4 }, { 28584, 10, -4 }, { 33372, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 17, 17, 20, 21, 23, 24 }, aid2 { 8, 10, 9, 16, 9, 10, 14, 16, 9, 14, 20, 21, 23, 24, 25, 25 } } } } } }, 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 { 536, 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 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 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 '00000371E07BB0004000000000000000000000000001600000003C40 0000000000005801C000001E04100000000C08C5DE04B3B097CC1008A8032772740082D02D6710 B009D801A854C888682AE05930942088288722C888670080800E00000000000000000000000000 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 "7-[(E)-but-2-enyl]-3-methyl-8-(3-phenylpropylsulfanyl)puri ne-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 "2021.10.14" }, value sval "7-[(E)-but-2-enyl]-3-methyl-8-(3-phenylpropylthio)purine-2 ,6-dione" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "7-[(E)-but-2-enyl]-3-methyl-8-(3-phenylpropylsulfan yl)purine-2,6-dione" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "7-[(E)-but-2-enyl]-3-methyl-8-(3-phenylpropylsulfanyl)puri ne-2,6-dione" }, { 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 "7-[(E)-but-2-enyl]-3-methyl-8-(3-phenylpropylsulfanyl)puri ne-2,6-dione" }, { 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 "7-[(E)-but-2-enyl]-3-methyl-8-(3-phenylpropylthio)xanthine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C19H22N4O2S/c1-3-4-12-23-15-16(22(2)18(25)21-17(1 5)24)20-19(23)26-13-8-11-14-9-6-5-7-10-14/h3-7,9-10H,8,11-13H2,1-2H3,(H,21,24, 25)/b4-3+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "MGHRGGHCCMMDND-ONEGZZNKSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 35, 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 "370.14634713" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C19H22N4O2S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "370.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC=CCN1C2=C(N=C1SCCCC3=CC=CC=C3)N(C(=O)NC2=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 "C/C=C/CN1C2=C(N=C1SCCCC3=CC=CC=C3)N(C(=O)NC2=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 { 925, 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 "370.14634713" } }, count { heavy-atom 26, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }