PC-Compounds ::= { { id { id cid 217611 }, 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 }, element { o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16 }, aid2 { 3, 16, 6, 7, 9, 5, 7, 7, 8, 6, 10, 17, 18, 19, 11, 12, 13, 11, 20, 14, 15, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35 }, order { single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 3, top 6, bottom 10, below 17, parity clockwise, type tetrahedral } }, 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 }, conformers { { x { { 59889, 10, -4 }, { 4732, 10, -3 }, { 56783, 10, -4 }, { 3866, 10, -3 }, { 62619, 10, -4 }, { 56783, 10, -4 }, { 4732, 10, -3 }, { 3, 10, 0 }, { 3866, 10, -3 }, { 72619, 10, -4 }, { 3, 10, 0 }, { 2, 10, 0 }, { 25, 10, -1 }, { 77619, 10, -4 }, { 77619, 10, -4 }, { 53211, 10, -4 }, { 65436, 10, -4 }, { 62156, 10, -4 }, { 54272, 10, -4 }, { 3866, 10, -3 }, { 24631, 10, -4 }, { 2, 10, 0 }, { 138, 10, -2 }, { 2, 10, 0 }, { 19631, 10, -4 }, { 219, 10, -2 }, { 30369, 10, -4 }, { 82988, 10, -4 }, { 80719, 10, -4 }, { 72249, 10, -4 }, { 74519, 10, -4 }, { 83819, 10, -4 }, { 48596, 10, -4 }, { 4907, 10, -3 }, { 57826, 10, -4 } }, y { { -10055, 10, -4 }, { 12498, 10, -4 }, { -55, 10, -3 }, { -2502, 10, -4 }, { 7498, 10, -4 }, { 15545, 10, -4 }, { 2498, 10, -4 }, { 2498, 10, -4 }, { 17498, 10, -4 }, { 7498, 10, -4 }, { 12498, 10, -4 }, { 2498, 10, -4 }, { -6162, 10, -4 }, { 16158, 10, -4 }, { -1162, 10, -4 }, { -17498, 10, -4 }, { 1975, 10, -4 }, { 18637, 10, -4 }, { 21214, 10, -4 }, { 23698, 10, -4 }, { 15598, 10, -4 }, { 8698, 10, -4 }, { 2498, 10, -4 }, { -3702, 10, -4 }, { -3062, 10, -4 }, { -11532, 10, -4 }, { -9262, 10, -4 }, { 13058, 10, -4 }, { 21527, 10, -4 }, { 19258, 10, -4 }, { -6532, 10, -4 }, { -1162, 10, -4 }, { -13357, 10, -4 }, { -22112, 10, -4 }, { -21638, 10, -4 } }, style { annotation { wedge-up }, aid1 { 5 }, aid2 { 10 } } } } } }, 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 { 371, 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 2 }, { 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 0 }, { 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 2 }, { 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 '00000371E07320000000000000000000000000000001600000002000 00000000000040000000001E00040000000CA8C10006030003100000A002204664008000012002 002900000800088040000089001400000800020000000000000000000000000000000000000000 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 "(2R)-2-isopropenyl-1-methoxy-7,7-dimethyl-2,3-dihydroimida zo[1,2-a]pyrimidine" }, { 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 "(2R)-1-methoxy-7,7-dimethyl-2-(1-methylethenyl)-2,3-dihydr oimidazo[1,2-a]pyrimidine" }, { 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 "(2R)-1-methoxy-7,7-dimethyl-2-prop-1-en-2-yl-2,3-di hydroimidazo[1,2-a]pyrimidine" }, { 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 "(2R)-1-methoxy-7,7-dimethyl-2-prop-1-en-2-yl-2,3-dihydroim idazo[1,2-a]pyrimidine" }, { 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 "(2R)-1-methoxy-7,7-dimethyl-2-prop-1-en-2-yl-2,3-dihydroim idazo[1,2-a]pyrimidine" }, { 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 "(2R)-2-isopropenyl-1-methoxy-7,7-dimethyl-2,3-dihydroimida zo[1,2-a]pyrimidine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C12H19N3O/c1-9(2)10-8-14-7-6-12(3,4)13-11(14)15(1 0)16-5/h6-7,10H,1,8H2,2-5H3/t10-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "RCNXAKUMTKVCLL-JTQLQIEISA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 15, 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 "221.152812238" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C12H19N3O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "221.30" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(=C)C1CN2C=CC(N=C2N1OC)(C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(=C)[C@@H]1CN2C=CC(N=C2N1OC)(C)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 { 281, 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 "221.152812238" } }, count { heavy-atom 16, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }