PC-Compounds ::= { { id { id cid 56840779 }, 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 }, element { o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 17, 18, 19, 20, 20, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 16, 23, 18, 24, 6, 7, 29, 10, 14, 6, 8, 25, 26, 27, 28, 9, 11, 12, 13, 10, 15, 17, 14, 30, 16, 31, 19, 32, 22, 20, 33, 18, 21, 34, 19, 35, 21, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, double, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, 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, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46 }, conformers { { x { { 89962, 10, -4 }, { 89962, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 38, 10, -1 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 29061, 10, -4 }, { 81301, 10, -4 }, { 29061, 10, -4 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 63981, 10, -4 }, { 98622, 10, -4 }, { 89962, 10, -4 }, { 532, 10, -2 }, { 49215, 10, -4 }, { 57441, 10, -4 }, { 61426, 10, -4 }, { 41291, 10, -4 }, { 6069, 10, -3 }, { 72641, 10, -4 }, { 58612, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 72641, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 60881, 10, -4 }, { 6935, 10, -3 }, { 67081, 10, -4 }, { 101722, 10, -4 }, { 103991, 10, -4 }, { 95522, 10, -4 }, { 96162, 10, -4 }, { 89962, 10, -4 }, { 83762, 10, -4 } }, y { { 7673, 10, -4 }, { 27673, 10, -4 }, { -7327, 10, -4 }, { -37327, 10, -4 }, { 7673, 10, -4 }, { -2327, 10, -4 }, { -17327, 10, -4 }, { 12673, 10, -4 }, { -22327, 10, -4 }, { -32327, 10, -4 }, { -22327, 10, -4 }, { 7673, 10, -4 }, { 22673, 10, -4 }, { -32327, 10, -4 }, { -1698, 10, -3 }, { 12673, 10, -4 }, { -37673, 10, -4 }, { 22673, 10, -4 }, { 27673, 10, -4 }, { -22118, 10, -4 }, { -32535, 10, -4 }, { -37327, 10, -4 }, { 12673, 10, -4 }, { 37673, 10, -4 }, { 13499, 10, -4 }, { 6597, 10, -4 }, { -8153, 10, -4 }, { -125, 10, -3 }, { -4227, 10, -4 }, { -19227, 10, -4 }, { 1473, 10, -4 }, { 25773, 10, -4 }, { -1078, 10, -3 }, { -43873, 10, -4 }, { 33873, 10, -4 }, { -18998, 10, -4 }, { -35656, 10, -4 }, { -42696, 10, -4 }, { -40427, 10, -4 }, { -31957, 10, -4 }, { 7304, 10, -4 }, { 15773, 10, -4 }, { 18043, 10, -4 }, { 37673, 10, -4 }, { 43873, 10, -4 }, { 37673, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 7, 7, 8, 8, 9, 9, 10, 11, 12, 13, 15, 16, 17, 18, 20 }, aid2 { 10, 14, 9, 11, 12, 13, 10, 15, 17, 14, 16, 19, 20, 18, 21, 19, 21 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.02.08" }, 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 { 379, 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 4 }, { 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 '00000371E07B30000000000000000000000000000000000000003C60 80000000000000B1F400001E00100000000C0CC19E0632C6F2C81400A003246244008288202122 200898A03EEC980D26E2C4F1DB84342A64D011CAE80790D0B20E20000100000240004000020000 048000000000000000'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-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-quinolin-4-amine" }, { 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-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-4-quinolinamine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylquinolin-4 -amine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylquinolin-4-amine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-quinolin-4-amine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "homoveratryl-(2-methyl-4-quinolyl)amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C20H22N2O2/c1-14-12-18(16-6-4-5-7-17(16)22-14)21- 11-10-15-8-9-19(23-2)20(13-15)24-3/h4-9,12-13H,10-11H2,1-3H3,(H,21,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "VEPAXAFPBVQSJT-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 { 45, 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 "322.168127949" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H22N2O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "322.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=NC2=CC=CC=C2C(=C1)NCCC3=CC(=C(C=C3)OC)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=NC2=CC=CC=C2C(=C1)NCCC3=CC(=C(C=C3)OC)OC" }, { 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 { 434, 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 "322.168127949" } }, count { heavy-atom 24, 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 } } }