PC-Compounds ::= { { id { id cid 4896559 }, 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 }, element { o, n, 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, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 13 }, aid2 { 12, 7, 12, 26, 5, 6, 7, 14, 6, 8, 9, 15, 8, 10, 16, 17, 18, 9, 19, 20, 21, 22, 23, 11, 24, 25, 27, 28, 29, 13, 30, 31, 32 }, order { 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, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 5, top 6, bottom 7, below 14, parity any, type tetrahedral }, tetrahedral { center 4, above 6, top 8, bottom 9, below 15, parity any, type tetrahedral }, tetrahedral { center 5, above 3, top 8, bottom 10, below 16, parity any, type tetrahedral }, tetrahedral { center 7, above 2, top 3, bottom 9, below 19, parity any, 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 }, conformers { { x { { 2, 10, 0 }, { 35698, 10, -4 }, { 53651, 10, -4 }, { 56239, 10, -4 }, { 6764, 10, -3 }, { 48873, 10, -4 }, { 39924, 10, -4 }, { 70228, 10, -4 }, { 36504, 10, -4 }, { 7264, 10, -3 }, { 8264, 10, -3 }, { 25736, 10, -4 }, { 2151, 10, -3 }, { 53832, 10, -4 }, { 56099, 10, -4 }, { 63656, 10, -4 }, { 52051, 10, -4 }, { 42742, 10, -4 }, { 44244, 10, -4 }, { 76168, 10, -4 }, { 72178, 10, -4 }, { 34561, 10, -4 }, { 30646, 10, -4 }, { 66814, 10, -4 }, { 73717, 10, -4 }, { 39254, 10, -4 }, { 8264, 10, -3 }, { 8884, 10, -3 }, { 8264, 10, -3 }, { 1589, 10, -3 }, { 18889, 10, -4 }, { 27129, 10, -4 } }, y { { -4947, 10, -4 }, { -12267, 10, -4 }, { 2716, 10, -4 }, { 12376, 10, -4 }, { -2372, 10, -4 }, { 22202, 10, -4 }, { -3204, 10, -4 }, { 7287, 10, -4 }, { 6193, 10, -4 }, { -11032, 10, -4 }, { -11032, 10, -4 }, { -13139, 10, -4 }, { -22202, 10, -4 }, { -3481, 10, -4 }, { 6177, 10, -4 }, { -7122, 10, -4 }, { 27525, 10, -4 }, { 23121, 10, -4 }, { -7651, 10, -4 }, { 551, 10, -3 }, { 13173, 10, -4 }, { 12081, 10, -4 }, { 4161, 10, -4 }, { -13153, 10, -4 }, { -17138, 10, -4 }, { -17346, 10, -4 }, { -17232, 10, -4 }, { -11032, 10, -4 }, { -4832, 10, -4 }, { -19581, 10, -4 }, { -27821, 10, -4 }, { -24822, 10, -4 } }, style { annotation { wavy, wavy, wavy, wavy }, aid1 { 3, 4, 5, 7 }, aid2 { 6, 8, 10, 2 } } } } } }, 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 { 214, 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 1 }, { 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 1 }, { 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 2 }, { 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 '00000371E07220000000000000000000000000000001830000003000 00000000000000000000001E00100000000D28C18004020002C000000800011010000000000000 000000800800000000020080000400000016008000011080C00E80000000000000000000048000 240001200009000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(6-ethylnorbornan-2-yl)acetamide" }, { 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 "N-(6-ethyl-2-bicyclo[2.2.1]heptanyl)acetamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(6-ethyl-2-bicyclo[2.2.1]heptanyl)acetamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(6-ethyl-2-bicyclo[2.2.1]heptanyl)acetamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(6-ethyl-2-bicyclo[2.2.1]heptanyl)ethanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(6-ethylnorbornan-2-yl)acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C11H19NO/c1-3-9-4-8-5-10(9)11(6-8)12-7(2)13/h8-11 H,3-6H2,1-2H3,(H,12,13)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "DUPBBXMGYXAPCU-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 { 23, 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 "181.146664230" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C11H19NO" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "181.27" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC1CC2CC1C(C2)NC(=O)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC1CC2CC1C(C2)NC(=O)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 { 291, 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 "181.146664230" } }, count { heavy-atom 13, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }