PC-Compounds ::= { { id { id cid 70584510 }, 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, 51, 52, 53, 54, 55, 56 }, element { o, o, n, n, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 15, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 19, 20, 21, 21, 22, 22, 23, 25, 25, 25, 26, 26, 26 }, aid2 { 23, 25, 24, 26, 7, 11, 14, 14, 17, 14, 18, 18, 49, 50, 8, 10, 27, 9, 28, 29, 12, 30, 31, 13, 32, 33, 12, 34, 35, 36, 37, 15, 38, 39, 16, 40, 41, 19, 42, 43, 20, 21, 20, 44, 45, 46, 22, 23, 47, 24, 48, 24, 51, 52, 53, 54, 55, 56 }, order { single, single, single, single, single, single, single, double, single, single, 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, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 3, top 8, bottom 10, below 27, 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, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { 2868, 10, -3 }, { 2868, 10, -3 }, { 81301, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 89962, 10, -4 }, { 98622, 10, -4 }, { 98622, 10, -4 }, { 89962, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 98622, 10, -4 }, { 72641, 10, -4 }, { 98622, 10, -4 }, { 107282, 10, -4 }, { 5532, 10, -3 }, { 63981, 10, -4 }, { 107282, 10, -4 }, { 5532, 10, -3 }, { 46381, 10, -4 }, { 46381, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 28718, 10, -4 }, { 2, 10, 0 }, { 84592, 10, -4 }, { 100742, 10, -4 }, { 104728, 10, -4 }, { 104728, 10, -4 }, { 100742, 10, -4 }, { 83856, 10, -4 }, { 87841, 10, -4 }, { 79181, 10, -4 }, { 75195, 10, -4 }, { 93947, 10, -4 }, { 85976, 10, -4 }, { 104728, 10, -4 }, { 100742, 10, -4 }, { 92516, 10, -4 }, { 96501, 10, -4 }, { 113388, 10, -4 }, { 109403, 10, -4 }, { 101082, 10, -4 }, { 107282, 10, -4 }, { 113482, 10, -4 }, { 46453, 10, -4 }, { 46453, 10, -4 }, { 6935, 10, -3 }, { 58611, 10, -4 }, { 34918, 10, -4 }, { 28742, 10, -4 }, { 22518, 10, -4 }, { 23079, 10, -4 }, { 14619, 10, -4 }, { 16921, 10, -4 } }, y { { 15241, 10, -4 }, { -5242, 10, -4 }, { 15, 10, -1 }, { 15, 10, -1 }, { -0, 10, 0 }, { -15, 10, -1 }, { 1, 10, 0 }, { 15, 10, -1 }, { 25, 10, -1 }, { -0, 10, 0 }, { 25, 10, -1 }, { 3, 10, 0 }, { -5, 10, -1 }, { 1, 10, 0 }, { -15, 10, -1 }, { -2, 10, 0 }, { 1, 10, 0 }, { -5, 10, -1 }, { -3, 10, 0 }, { -0, 10, 0 }, { 15347, 10, -4 }, { -5347, 10, -4 }, { 10208, 10, -4 }, { -208, 10, -4 }, { 25241, 10, -4 }, { -275, 10, -4 }, { 69, 10, -2 }, { 9174, 10, -4 }, { 16077, 10, -4 }, { 23923, 10, -4 }, { 30826, 10, -4 }, { 1077, 10, -4 }, { -5826, 10, -4 }, { 30826, 10, -4 }, { 23923, 10, -4 }, { 3475, 10, -3 }, { 3475, 10, -3 }, { -6077, 10, -4 }, { 826, 10, -4 }, { -13923, 10, -4 }, { -20826, 10, -4 }, { -21077, 10, -4 }, { -14174, 10, -4 }, { -3, 10, 0 }, { -362, 10, -2 }, { -3, 10, 0 }, { 21546, 10, -4 }, { -11546, 10, -4 }, { -181, 10, -2 }, { -181, 10, -2 }, { 25218, 10, -4 }, { 31441, 10, -4 }, { 25265, 10, -4 }, { 5106, 10, -4 }, { 2804, 10, -4 }, { -5656, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 7, 17, 17, 18, 20, 21, 22, 23 }, aid2 { 14, 17, 14, 18, 10, 20, 21, 20, 22, 23, 24, 24 } } } } } }, 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 { 425, 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 6 }, { 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 7 }, { 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 '00000371E07BB0000000000000000000000000000000000000003C58 80000000000000B1F000001E00100000000C2CC19E0633F6F7481400A003266264008288292122 A00198203EEC988D2EA2C4F8DB84342A6EC01BCAE827B0D0930E20400102000240004080020400 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-(2-pentyl-1-piperidyl)quinazolin-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 "6,7-dimethoxy-2-(2-pentyl-1-piperidinyl)-4-quinazolinamine" }, { 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-(2-pentylpiperidin-1-yl)quinazolin-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 "6,7-dimethoxy-2-(2-pentylpiperidin-1-yl)quinazolin-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 "6,7-dimethoxy-2-(2-pentylpiperidin-1-yl)quinazolin-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 "[2-(2-amylpiperidino)-6,7-dimethoxy-quinazolin-4-yl]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/C20H30N4O2/c1-4-5-6-9-14-10-7-8-11-24(14)20-22-16 -13-18(26-3)17(25-2)12-15(16)19(21)23-20/h12-14H,4-11H2,1-3H3,(H2,21,22,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "PDEYNQIGCAJDLB-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 { 48, 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 "358.23687621" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H30N4O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "358.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCC1CCCCN1C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCC1CCCCN1C2=NC3=CC(=C(C=C3C(=N2)N)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 { 735, 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 "358.23687621" } }, count { heavy-atom 26, 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 } } }