PC-Compounds ::= { { id { id cid 664033 }, 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 }, element { br, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 17 }, aid2 { 17, 13, 16, 18, 18, 8, 10, 13, 7, 8, 11, 12, 9, 19, 20, 21, 22, 10, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 14, 15, 16, 17, 33, 34, 18 }, order { single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 73301, 10, -4 }, { 3, 10, 0 }, { 55981, 10, -4 }, { 73301, 10, -4 }, { 3866, 10, -3 }, { 3, 10, 0 }, { 3866, 10, -3 }, { 3, 10, 0 }, { 4732, 10, -3 }, { 4732, 10, -3 }, { 25, 10, -1 }, { 2, 10, 0 }, { 3866, 10, -3 }, { 4732, 10, -3 }, { 55981, 10, -4 }, { 4732, 10, -3 }, { 64641, 10, -4 }, { 64641, 10, -4 }, { 42646, 10, -4 }, { 34675, 10, -4 }, { 23894, 10, -4 }, { 2788, 10, -3 }, { 53426, 10, -4 }, { 49441, 10, -4 }, { 49441, 10, -4 }, { 53426, 10, -4 }, { 30369, 10, -4 }, { 219, 10, -2 }, { 19631, 10, -4 }, { 2, 10, 0 }, { 138, 10, -2 }, { 2, 10, 0 }, { 55981, 10, -4 }, { 41951, 10, -4 } }, y { { -683, 10, -3 }, { -1183, 10, -3 }, { -2683, 10, -3 }, { -2683, 10, -3 }, { 317, 10, -3 }, { 1817, 10, -3 }, { 2317, 10, -3 }, { 817, 10, -3 }, { 1817, 10, -3 }, { 817, 10, -3 }, { 2683, 10, -3 }, { 1817, 10, -3 }, { -683, 10, -3 }, { -1183, 10, -3 }, { -683, 10, -3 }, { -2183, 10, -3 }, { -1183, 10, -3 }, { -2183, 10, -3 }, { 27919, 10, -4 }, { 27919, 10, -4 }, { 9246, 10, -4 }, { 2344, 10, -4 }, { 17093, 10, -4 }, { 23996, 10, -4 }, { 2344, 10, -4 }, { 9246, 10, -4 }, { 2993, 10, -3 }, { 322, 10, -2 }, { 2373, 10, -3 }, { 2437, 10, -3 }, { 1817, 10, -3 }, { 1197, 10, -3 }, { -63, 10, -3 }, { -2493, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 14, 14, 15, 17 }, aid2 { 16, 18, 15, 16, 17, 18 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 451, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 1 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07230000010000000000000000000000000000000002C40 00000000000000000000001E00400000018E00E18006020803000400880221D218008008002020 0000080108004828040200A10004100000060088A1821000000D00000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-bromo-5-(3,3-dimethylpiperidine-1-carbonyl)pyran-2-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-bromo-5-[(3,3-dimethyl-1-piperidinyl)-oxomethyl]-2-pyran one" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-bromo-5-(3,3-dimethylpiperidine-1-carbonyl)pyran-2-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-bromo-5-(3,3-dimethylpiperidine-1-carbonyl)pyran-2-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-bromanyl-5-(3,3-dimethylpiperidin-1-yl)carbonyl-pyran-2- one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-bromo-5-(3,3-dimethylpiperidine-1-carbonyl)pyran-2-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C13H16BrNO3/c1-13(2)4-3-5-15(8-13)11(16)9-6-10(14 )12(17)18-7-9/h6-7H,3-5,8H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "YQLYKVRHTNDWJG-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 25, 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 "313.03136" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C13H16BrNO3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "314.17" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1(CCCN(C1)C(=O)C2=COC(=O)C(=C2)Br)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1(CCCN(C1)C(=O)C2=COC(=O)C(=C2)Br)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 466, 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 "313.03136" } }, count { heavy-atom 18, 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 } } }