PC-Compound ::= { 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 { { 89942, 10, -4 }, { 89942, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 72241, 10, -4 }, { 72241, 10, -4 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 89904, 10, -4 }, { 98622, 10, -4 }, { 4269, 10, -3 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 66401, 10, -4 }, { 68671, 10, -4 }, { 60201, 10, -4 }, { 72169, 10, -4 }, { 72169, 10, -4 }, { 49272, 10, -4 }, { 6001, 10, -3 }, { 96104, 10, -4 }, { 8988, 10, -3 }, { 83704, 10, -4 }, { 101701, 10, -4 }, { 104003, 10, -4 }, { 95542, 10, -4 } }, y { { -5708, 10, -4 }, { -26192, 10, -4 }, { -595, 10, -3 }, { -595, 10, -3 }, { -2095, 10, -3 }, { -3595, 10, -3 }, { 405, 10, -3 }, { 905, 10, -3 }, { 405, 10, -3 }, { 905, 10, -3 }, { -1095, 10, -3 }, { -595, 10, -3 }, { 1905, 10, -3 }, { -1095, 10, -3 }, { 2405, 10, -3 }, { 3405, 10, -3 }, { -1095, 10, -3 }, { -2595, 10, -3 }, { 3905, 10, -3 }, { -2095, 10, -3 }, { -5603, 10, -4 }, { -26297, 10, -4 }, { -10742, 10, -4 }, { -21158, 10, -4 }, { 4291, 10, -4 }, { -21225, 10, -4 }, { 95, 10, -3 }, { 138, 10, -2 }, { 138, 10, -2 }, { 9876, 10, -4 }, { 2973, 10, -4 }, { 3224, 10, -4 }, { 10127, 10, -4 }, { -157, 10, -2 }, { -157, 10, -2 }, { -4873, 10, -4 }, { -11776, 10, -4 }, { 24876, 10, -4 }, { 17973, 10, -4 }, { 18224, 10, -4 }, { 25127, 10, -4 }, { 39876, 10, -4 }, { 32973, 10, -4 }, { 33681, 10, -4 }, { 4215, 10, -3 }, { 44419, 10, -4 }, { 596, 10, -4 }, { -32496, 10, -4 }, { -3905, 10, -3 }, { -3905, 10, -3 }, { 4315, 10, -4 }, { 10491, 10, -4 }, { 4268, 10, -4 }, { -26606, 10, -4 }, { -18146, 10, -4 }, { -15844, 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 "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 425, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 7 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value binary '00000371E07BB0000000000000000000000000000000000000003C5880 000000000000B1F000001E00100000000C2CC19E0633F6F7481400A003266264008288292122A0 0198203EEC988D2EA2C4F8DB84342A6EC01BCAE827B0D0930E2040010200024000408002040004 8000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "6,7-dimethoxy-2-(2-pentyl-1-piperidyl)quinazolin-4-amine" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "6,7-dimethoxy-2-(2-pentyl-1-piperidinyl)-4-quinazolinamine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "6,7-dimethoxy-2-(2-pentylpiperidin-1-yl)quinazolin-4-amine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "6,7-dimethoxy-2-(2-pentylpiperidin-1-yl)quinazolin-4-amine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "[2-(2-amylpiperidino)-6,7-dimethoxy-quinazolin-4-yl]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C20H30N4O2/c1-4-5-6-9-14-10-7-8-11-24(14)20-22-16-1 3-18(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 "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "PDEYNQIGCAJDLB-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.11.26" }, value fval { 48, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 358236876, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C20H30N4O2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 3584778, 10, -4 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CCCCCC1CCCCN1C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, 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 "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 735, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 358236876, 10, -6 } } }, 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 3 } }