PC-Compounds ::= { { id { id cid 56846686 }, 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, 50 }, element { o, o, o, n, n, c, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 20, 21, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 16, 23, 17, 25, 19, 26, 7, 8, 31, 11, 22, 7, 9, 27, 28, 29, 30, 10, 15, 12, 14, 11, 13, 18, 17, 32, 16, 33, 20, 34, 22, 35, 21, 19, 21, 36, 20, 37, 38, 39, 24, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, double, single, single, double, double, single, single, single, single, single, single, 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, 47, 48, 49, 50 }, conformers { { x { { 3732, 10, -3 }, { 115923, 10, -4 }, { 115923, 10, -4 }, { 72622, 10, -4 }, { 72622, 10, -4 }, { 81282, 10, -4 }, { 81282, 10, -4 }, { 72622, 10, -4 }, { 89942, 10, -4 }, { 63961, 10, -4 }, { 63961, 10, -4 }, { 98602, 10, -4 }, { 55022, 10, -4 }, { 89942, 10, -4 }, { 81282, 10, -4 }, { 45961, 10, -4 }, { 107263, 10, -4 }, { 55022, 10, -4 }, { 107263, 10, -4 }, { 98602, 10, -4 }, { 45961, 10, -4 }, { 81282, 10, -4 }, { 28641, 10, -4 }, { 2, 10, 0 }, { 124583, 10, -4 }, { 115923, 10, -4 }, { 79161, 10, -4 }, { 75176, 10, -4 }, { 83402, 10, -4 }, { 87388, 10, -4 }, { 67252, 10, -4 }, { 98602, 10, -4 }, { 55094, 10, -4 }, { 84573, 10, -4 }, { 86651, 10, -4 }, { 55094, 10, -4 }, { 98602, 10, -4 }, { 40604, 10, -4 }, { 86651, 10, -4 }, { 24637, 10, -4 }, { 32608, 10, -4 }, { 23121, 10, -4 }, { 14643, 10, -4 }, { 16879, 10, -4 }, { 127683, 10, -4 }, { 129953, 10, -4 }, { 121483, 10, -4 }, { 122123, 10, -4 }, { 115923, 10, -4 }, { 109723, 10, -4 } }, y { { -17085, 10, -4 }, { 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 }, { 7673, 10, -4 }, { -1698, 10, -3 }, { 22673, 10, -4 }, { -22327, 10, -4 }, { -22118, 10, -4 }, { 12673, 10, -4 }, { -37673, 10, -4 }, { 22673, 10, -4 }, { 27673, 10, -4 }, { -32535, 10, -4 }, { -32327, 10, -4 }, { -22052, 10, -4 }, { -17018, 10, -4 }, { 12673, 10, -4 }, { 37673, 10, -4 }, { 13499, 10, -4 }, { 6597, 10, -4 }, { -8153, 10, -4 }, { -125, 10, -3 }, { -4227, 10, -4 }, { 1473, 10, -4 }, { -1078, 10, -3 }, { 25773, 10, -4 }, { -19227, 10, -4 }, { -43873, 10, -4 }, { 33873, 10, -4 }, { -35656, 10, -4 }, { -35427, 10, -4 }, { -26786, 10, -4 }, { -26817, 10, -4 }, { -11661, 10, -4 }, { -13898, 10, -4 }, { -22376, 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 { 5, 5, 8, 8, 9, 9, 10, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 }, aid2 { 11, 22, 10, 15, 12, 14, 11, 13, 18, 17, 16, 20, 22, 21, 19, 21, 20 } } } } } }, 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 { 409, 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 5 }, { 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 8 }, { 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 80000000000000B1F400001E00100000000C0CE19E063EC6F2C81400A003346744008288203122 2008D8A03EEC980D26E2C4F1DB863C2AE4D011CAE807B0D0B20E20400100000240004080020000 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]-6-ethoxy-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]-6-ethoxy-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]-6-ethoxyquinolin-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]-6-ethoxyquinolin-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]-6-ethoxy-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 "(6-ethoxy-4-quinolyl)-homoveratryl-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/C21H24N2O3/c1-4-26-16-6-7-18-17(14-16)19(10-12-23 -18)22-11-9-15-5-8-20(24-2)21(13-15)25-3/h5-8,10,12-14H,4,9,11H2,1-3H3,(H,22,2 3)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "YIIWNIGNBVHUSN-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 { 44, 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 "352.17869263" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C21H24N2O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "352.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCOC1=CC2=C(C=CN=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 "CCOC1=CC2=C(C=CN=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 { 526, 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 "352.17869263" } }, count { heavy-atom 26, 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 } } }