PC-Compounds ::= { { id { id cid 70425296 }, 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 }, element { o, n, 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, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 19 }, aid2 { 18, 13, 18, 40, 4, 5, 6, 20, 7, 21, 22, 8, 23, 24, 10, 25, 26, 9, 27, 28, 11, 12, 14, 29, 30, 31, 32, 33, 13, 34, 16, 35, 15, 36, 37, 38, 16, 17, 39, 19, 41, 19, 42 }, order { double, single, single, single, 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, double, single, double, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 5, bottom 6, below 20, 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, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42 }, conformers { { x { { 115923, 10, -4 }, { 98222, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 2, 10, 0 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 98222, 10, -4 }, { 107282, 10, -4 }, { 107282, 10, -4 }, { 54641, 10, -4 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 59316, 10, -4 }, { 67287, 10, -4 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 49081, 10, -4 }, { 40611, 10, -4 }, { 42881, 10, -4 }, { 80622, 10, -4 }, { 66592, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 80622, 10, -4 }, { 9815, 10, -3 }, { 9815, 10, -3 }, { 112639, 10, -4 } }, y { { -7142, 10, -4 }, { -7247, 10, -4 }, { -19, 10, -2 }, { -69, 10, -2 }, { -69, 10, -2 }, { 81, 10, -2 }, { -19, 10, -2 }, { -19, 10, -2 }, { -69, 10, -2 }, { 131, 10, -2 }, { -69, 10, -2 }, { 81, 10, -2 }, { -19, 10, -2 }, { -19, 10, -2 }, { 81, 10, -2 }, { 131, 10, -2 }, { 13446, 10, -4 }, { -2108, 10, -4 }, { 8308, 10, -4 }, { -81, 10, -2 }, { -1165, 10, -3 }, { -1165, 10, -3 }, { -1165, 10, -3 }, { -1165, 10, -3 }, { 7023, 10, -4 }, { 13926, 10, -4 }, { 2849, 10, -4 }, { 2849, 10, -4 }, { -1165, 10, -3 }, { -1165, 10, -3 }, { 18469, 10, -4 }, { 162, 10, -2 }, { 773, 10, -3 }, { -131, 10, -2 }, { 112, 10, -2 }, { 3469, 10, -4 }, { 12, 10, -2 }, { -727, 10, -3 }, { 193, 10, -2 }, { -13446, 10, -4 }, { 19646, 10, -4 }, { 11429, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 3, 8, 8, 11, 12, 13, 15, 15, 17, 18 }, aid2 { 13, 18, 6, 11, 12, 13, 16, 15, 16, 17, 19, 19 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 323, 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 6 }, { 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 '00000371E07A20000000000000000000000000000000000000003040 00000000000000810000001E00100000000D0881980032C082C000008802255250008200002102 000888000064C8082022C09191842008609400C8C9871080C00E40000040000200008000008000 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "7-(2-ethylhexyl)-1H-quinolin-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 "7-(2-ethylhexyl)-1H-quinolin-2-one" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "7-(2-ethylhexyl)-1H-quinolin-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 "7-(2-ethylhexyl)-1H-quinolin-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 "7-(2-ethylhexyl)-1H-quinolin-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 "7-(2-ethylhexyl)carbostyril" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C17H23NO/c1-3-5-6-13(4-2)11-14-7-8-15-9-10-17(19) 18-16(15)12-14/h7-10,12-13H,3-6,11H2,1-2H3,(H,18,19)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "ZVZBRDROVABNBO-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 { 51, 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 "257.177964357" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C17H23NO" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "257.37" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCC(CC)CC1=CC2=C(C=C1)C=CC(=O)N2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCC(CC)CC1=CC2=C(C=C1)C=CC(=O)N2" }, { 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 "257.177964357" } }, count { heavy-atom 19, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }