PC-Compound ::= { id { id cid 4891 }, 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 }, element { o, o, 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, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 19, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 10, 18, 5, 14, 18, 7, 10, 15, 7, 13, 24, 8, 9, 10, 25, 26, 27, 11, 28, 29, 12, 30, 31, 16, 32, 33, 16, 34, 35, 19, 20, 17, 36, 37, 18, 38, 39, 40, 41, 19, 42, 43, 21, 22, 44, 23, 45, 23, 46, 47 }, order { double, 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, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 5, above 3, top 7, bottom 13, below 24, 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, 43, 44, 45, 46, 47 }, conformers { { x { { 46077, 10, -4 }, { 63856, 10, -4 }, { 72679, 10, -4 }, { 54679, 10, -4 }, { 72679, 10, -4 }, { 37359, 10, -4 }, { 6374, 10, -3 }, { 28718, 10, -4 }, { 3732, 10, -3 }, { 46038, 10, -4 }, { 20038, 10, -4 }, { 28641, 10, -4 }, { 8134, 10, -3 }, { 8134, 10, -3 }, { 54679, 10, -4 }, { 2, 10, 0 }, { 9, 10, 0 }, { 6374, 10, -3 }, { 9, 10, 0 }, { 81179, 10, -4 }, { 991, 10, -2 }, { 90159, 10, -4 }, { 9918, 10, -3 }, { 72727, 10, -4 }, { 42716, 10, -4 }, { 67786, 10, -4 }, { 59804, 10, -4 }, { 32722, 10, -4 }, { 24751, 10, -4 }, { 39418, 10, -4 }, { 4343, 10, -3 }, { 1794, 10, -3 }, { 13929, 10, -4 }, { 24637, 10, -4 }, { 32608, 10, -4 }, { 77354, 10, -4 }, { 85325, 10, -4 }, { 48571, 10, -4 }, { 52589, 10, -4 }, { 13898, 10, -4 }, { 17857, 10, -4 }, { 9212, 10, -3 }, { 96106, 10, -4 }, { 75774, 10, -4 }, { 104433, 10, -4 }, { 90136, 10, -4 }, { 104561, 10, -4 } }, y { { 17568, 10, -4 }, { -23019, 10, -4 }, { -7673, 10, -4 }, { 2535, 10, -4 }, { 2327, 10, -4 }, { 2602, 10, -4 }, { 7673, 10, -4 }, { 7635, 10, -4 }, { -7398, 10, -4 }, { 7568, 10, -4 }, { 2668, 10, -4 }, { -12365, 10, -4 }, { 7327, 10, -4 }, { -12673, 10, -4 }, { -7881, 10, -4 }, { -7332, 10, -4 }, { -7673, 10, -4 }, { -1302, 10, -3 }, { 2327, 10, -4 }, { 17742, 10, -4 }, { 7395, 10, -4 }, { 23019, 10, -4 }, { 17811, 10, -4 }, { 8526, 10, -4 }, { -519, 10, -4 }, { 12371, 10, -4 }, { 12464, 10, -4 }, { 12369, 10, -4 }, { 124, 10, -2 }, { -13233, 10, -4 }, { -6345, 10, -4 }, { 8503, 10, -4 }, { 1615, 10, -4 }, { -17099, 10, -4 }, { -1713, 10, -3 }, { -17423, 10, -4 }, { -17423, 10, -4 }, { -6821, 10, -4 }, { -13718, 10, -4 }, { -6231, 10, -4 }, { -1315, 10, -3 }, { -13499, 10, -4 }, { -6597, 10, -4 }, { 20779, 10, -4 }, { 4233, 10, -4 }, { 29219, 10, -4 }, { 2089, 10, -3 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 13, 13, 19, 20, 21, 22 }, aid2 { 7, 19, 20, 21, 22, 23, 23 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 472, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 2 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 1 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value binary '00000371E07B30000000000000000000000000000000000000003C7881 000000000000B10000001E00000000000D28C19804300083000000880221521000820000200000 0888018804880860328091319420086086008888071888808E8000000000100000000000000020 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2-(cyclohexanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1 -a]isoquinolin-4-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2-[cyclohexyl(oxo)methyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2 ,1-a]isoquinolin-4-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2-(cyclohexanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1 -a]isoquinolin-4-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2-cyclohexylcarbonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a] isoquinolin-4-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2-(cyclohexanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazin[2,1- a]isoquinolin-4-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17 -16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "FSVJFNAIGNNGKK-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 27, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 312183778, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C19H24N2O2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 31240606, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "C1CCC(CC1)C(=O)N2CC3C4=CC=CC=C4CCN3C(=O)C2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "C1CCC(CC1)C(=O)N2CC3C4=CC=CC=C4CCN3C(=O)C2" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 406, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 312183778, 10, -6 } } }, count { heavy-atom 23, 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 2 } }