PC-Compounds ::= { { id { id cid 13870116 }, 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, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 20, 20, 20, 21, 21, 21 }, aid2 { 18, 20, 19, 21, 6, 7, 10, 8, 9, 11, 10, 13, 8, 22, 23, 9, 24, 25, 26, 27, 28, 29, 12, 30, 31, 32, 15, 33, 14, 16, 15, 17, 34, 18, 35, 19, 36, 19, 37, 38, 39, 40, 41, 42 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { 2, 10, 0 }, { 2, 10, 0 }, { 72622, 10, -4 }, { 89904, 10, -4 }, { 5492, 10, -3 }, { 81301, 10, -4 }, { 72583, 10, -4 }, { 89942, 10, -4 }, { 81224, 10, -4 }, { 63981, 10, -4 }, { 98544, 10, -4 }, { 63981, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 5492, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 85305, 10, -4 }, { 77334, 10, -4 }, { 66482, 10, -4 }, { 7044, 10, -3 }, { 96044, 10, -4 }, { 92085, 10, -4 }, { 77221, 10, -4 }, { 85191, 10, -4 }, { 95424, 10, -4 }, { 103902, 10, -4 }, { 101665, 10, -4 }, { 69338, 10, -4 }, { 54848, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 138, 10, -2 }, { 2, 10, 0 }, { 262, 10, -2 }, { 262, 10, -2 }, { 2, 10, 0 }, { 138, 10, -2 } }, y { { -7329, 10, -4 }, { 12671, 10, -4 }, { -7571, 10, -4 }, { -17637, 10, -4 }, { -7676, 10, -4 }, { -2604, 10, -4 }, { -17571, 10, -4 }, { -7638, 10, -4 }, { -22604, 10, -4 }, { -2537, 10, -4 }, { -22671, 10, -4 }, { 7879, 10, -4 }, { -2329, 10, -4 }, { 7671, 10, -4 }, { 13017, 10, -4 }, { -7329, 10, -4 }, { 12671, 10, -4 }, { -2329, 10, -4 }, { 7671, 10, -4 }, { -17329, 10, -4 }, { 22671, 10, -4 }, { 213, 10, -3 }, { 2161, 10, -4 }, { -1647, 10, -3 }, { -23388, 10, -4 }, { -8738, 10, -4 }, { -182, 10, -3 }, { -27338, 10, -4 }, { -27369, 10, -4 }, { -28028, 10, -4 }, { -25791, 10, -4 }, { -17313, 10, -4 }, { 11, 10, -1 }, { 19217, 10, -4 }, { -13529, 10, -4 }, { 18871, 10, -4 }, { -17329, 10, -4 }, { -23529, 10, -4 }, { -17329, 10, -4 }, { 22671, 10, -4 }, { 28871, 10, -4 }, { 22671, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 10, 12, 13, 13, 14, 14, 16, 17, 18 }, aid2 { 10, 13, 12, 15, 14, 16, 15, 17, 18, 19, 19 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 334, 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 0 }, { 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 3 }, { 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 '00000371E07B30000000000000000000000000000000000000003C58 80000000000000B1F000001E00000000000C0CC19E0633F6F3081400A003266264008288292122 200998203EEC988D66E2C4B99B94302A6EC01BCAE827B0D0B30E20400102000240004080020400 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 "6,7-dimethoxy-2-(4-methylpiperazin-1-yl)quinoline" }, { 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 "6,7-dimethoxy-2-(4-methyl-1-piperazinyl)quinoline" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6,7-dimethoxy-2-(4-methylpiperazin-1-yl)quinoline" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6,7-dimethoxy-2-(4-methylpiperazin-1-yl)quinoline" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6,7-dimethoxy-2-(4-methylpiperazin-1-yl)quinoline" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6,7-dimethoxy-2-(4-methylpiperazino)quinoline" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C16H21N3O2/c1-18-6-8-19(9-7-18)16-5-4-12-10-14(20 -2)15(21-3)11-13(12)17-16/h4-5,10-11H,6-9H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "GQELKBHPLMXHBB-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 { 24, 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 "287.16337692" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C16H21N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "287.36" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CN1CCN(CC1)C2=NC3=CC(=C(C=C3C=C2)OC)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CN1CCN(CC1)C2=NC3=CC(=C(C=C3C=C2)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 { 378, 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 "287.16337692" } }, count { heavy-atom 21, 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 } } }