PC-Compounds ::= { { id { id cid 70416092 }, 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, 48, 49 }, element { o, n, n, c, 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, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 13, 13, 13, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 22, 23, 23, 23 }, aid2 { 14, 12, 14, 35, 21, 22, 5, 6, 11, 24, 8, 25, 26, 9, 27, 28, 8, 9, 10, 29, 30, 12, 13, 14, 18, 19, 16, 15, 31, 32, 17, 33, 34, 36, 37, 38, 20, 39, 40, 21, 41, 22, 42, 23, 43, 44, 45, 46, 47, 48, 49 }, order { double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, 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 } }, stereo { tetrahedral { center 4, above 5, top 6, bottom 11, 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, 48, 49 }, conformers { { x { { 89942, 10, -4 }, { 81282, 10, -4 }, { 20038, 10, -4 }, { 45961, 10, -4 }, { 45961, 10, -4 }, { 55022, 10, -4 }, { 63961, 10, -4 }, { 55022, 10, -4 }, { 63961, 10, -4 }, { 72622, 10, -4 }, { 3732, 10, -3 }, { 72622, 10, -4 }, { 72622, 10, -4 }, { 81282, 10, -4 }, { 81282, 10, -4 }, { 72622, 10, -4 }, { 81282, 10, -4 }, { 37359, 10, -4 }, { 28641, 10, -4 }, { 89942, 10, -4 }, { 28718, 10, -4 }, { 2, 10, 0 }, { 89942, 10, -4 }, { 40586, 10, -4 }, { 43871, 10, -4 }, { 39853, 10, -4 }, { 51086, 10, -4 }, { 59068, 10, -4 }, { 59068, 10, -4 }, { 51086, 10, -4 }, { 70501, 10, -4 }, { 66516, 10, -4 }, { 83402, 10, -4 }, { 87388, 10, -4 }, { 86651, 10, -4 }, { 66422, 10, -4 }, { 72622, 10, -4 }, { 78822, 10, -4 }, { 79161, 10, -4 }, { 75176, 10, -4 }, { 4274, 10, -3 }, { 28617, 10, -4 }, { 92063, 10, -4 }, { 96048, 10, -4 }, { 28742, 10, -4 }, { 14619, 10, -4 }, { 96142, 10, -4 }, { 89942, 10, -4 }, { 83742, 10, -4 } }, y { { -2363, 10, -4 }, { -17363, 10, -4 }, { -32671, 10, -4 }, { -17571, 10, -4 }, { -7154, 10, -4 }, { -22709, 10, -4 }, { -7363, 10, -4 }, { -2016, 10, -4 }, { -17363, 10, -4 }, { -2363, 10, -4 }, { -22604, 10, -4 }, { -22363, 10, -4 }, { 7637, 10, -4 }, { -7363, 10, -4 }, { 12637, 10, -4 }, { -32363, 10, -4 }, { 22637, 10, -4 }, { -32604, 10, -4 }, { -17638, 10, -4 }, { 27637, 10, -4 }, { -37637, 10, -4 }, { -22671, 10, -4 }, { 37637, 10, -4 }, { -14481, 10, -4 }, { -1318, 10, -4 }, { -8215, 10, -4 }, { -27499, 10, -4 }, { -27407, 10, -4 }, { 2682, 10, -4 }, { 2774, 10, -4 }, { 13464, 10, -4 }, { 6561, 10, -4 }, { 6811, 10, -4 }, { 13714, 10, -4 }, { -20463, 10, -4 }, { -32363, 10, -4 }, { -38563, 10, -4 }, { -32363, 10, -4 }, { 28464, 10, -4 }, { 21561, 10, -4 }, { -35683, 10, -4 }, { -11438, 10, -4 }, { 21811, 10, -4 }, { 28714, 10, -4 }, { -43837, 10, -4 }, { -19592, 10, -4 }, { 37637, 10, -4 }, { 43837, 10, -4 }, { 37637, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 3, 3, 4, 7, 7, 9, 10, 11, 11, 18, 19 }, aid2 { 12, 14, 21, 22, 11, 9, 10, 12, 14, 18, 19, 21, 22 } } } } } }, 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 { 512, 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 2 }, { 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 5 }, { 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 '00000371E07B20000000000000000000000000000000000000003C40 80000000000000818000001E00100000000D08C19A043E8092C81000A802357754008280203102 2008D8213864D8082072C09191842008609400C8C9071888C08E80000000000000000000000000 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 "1-methyl-4-pentyl-7-(4-pyridyl)-5,6,7,8-tetrahydro-2H-isoq uinolin-3-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 "1-methyl-4-pentyl-7-pyridin-4-yl-5,6,7,8-tetrahydro-2H-iso quinolin-3-one" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-methyl-4-pentyl-7-pyridin-4-yl-5,6,7,8-tetrahydro-2H< /I>-isoquinolin-3-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-methyl-4-pentyl-7-pyridin-4-yl-5,6,7,8-tetrahydro-2H-iso quinolin-3-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-methyl-4-pentyl-7-pyridin-4-yl-5,6,7,8-tetrahydro-2H-iso quinolin-3-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-amyl-1-methyl-7-(4-pyridyl)-5,6,7,8-tetrahydro-2H-isoqui nolin-3-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/C20H26N2O/c1-3-4-5-6-18-17-8-7-16(15-9-11-21-12-1 0-15)13-19(17)14(2)22-20(18)23/h9-12,16H,3-8,13H2,1-2H3,(H,22,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "DAYDZSXJBCZLIP-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 { 36, 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 "310.204513457" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H26N2O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "310.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCC1=C2CCC(CC2=C(NC1=O)C)C3=CC=NC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCC1=C2CCC(CC2=C(NC1=O)C)C3=CC=NC=C3" }, { 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 { 42, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "310.204513457" } }, 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 -1 } } }