PC-Compounds ::= { { id { id cid 68608976 }, 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 }, element { o, o, o, n, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 23, 23, 23 }, aid2 { 12, 13, 14, 15, 22, 23, 8, 9, 10, 19, 22, 21, 22, 21, 41, 42, 11, 24, 25, 12, 26, 27, 13, 28, 29, 14, 30, 31, 32, 33, 34, 35, 36, 37, 16, 18, 17, 38, 19, 21, 20, 39, 20, 40, 43, 44, 45 }, order { single, single, single, single, single, single, single, single, single, single, double, double, 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, double, 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, 43, 44, 45 }, conformers { { x { { 20038, 10, -4 }, { 71961, 10, -4 }, { 124583, 10, -4 }, { 3732, 10, -3 }, { 107262, 10, -4 }, { 115923, 10, -4 }, { 107262, 10, -4 }, { 45961, 10, -4 }, { 37359, 10, -4 }, { 28641, 10, -4 }, { 54641, 10, -4 }, { 28718, 10, -4 }, { 2, 10, 0 }, { 63282, 10, -4 }, { 80602, 10, -4 }, { 89663, 10, -4 }, { 98602, 10, -4 }, { 80602, 10, -4 }, { 98602, 10, -4 }, { 89663, 10, -4 }, { 107262, 10, -4 }, { 115923, 10, -4 }, { 124583, 10, -4 }, { 49928, 10, -4 }, { 41958, 10, -4 }, { 39502, 10, -4 }, { 4346, 10, -3 }, { 32608, 10, -4 }, { 24637, 10, -4 }, { 50674, 10, -4 }, { 58644, 10, -4 }, { 24751, 10, -4 }, { 32722, 10, -4 }, { 17857, 10, -4 }, { 13898, 10, -4 }, { 67249, 10, -4 }, { 59278, 10, -4 }, { 89734, 10, -4 }, { 75245, 10, -4 }, { 89734, 10, -4 }, { 112632, 10, -4 }, { 101893, 10, -4 }, { 130783, 10, -4 }, { 124583, 10, -4 }, { 118383, 10, -4 } }, y { { -17738, 10, -4 }, { -7537, 10, -4 }, { 12704, 10, -4 }, { -7671, 10, -4 }, { 12704, 10, -4 }, { -2296, 10, -4 }, { -17296, 10, -4 }, { -2638, 10, -4 }, { -17671, 10, -4 }, { -2704, 10, -4 }, { -7604, 10, -4 }, { -22704, 10, -4 }, { -7738, 10, -4 }, { -2571, 10, -4 }, { -2504, 10, -4 }, { -7642, 10, -4 }, { -2296, 10, -4 }, { 7912, 10, -4 }, { 7704, 10, -4 }, { 13051, 10, -4 }, { -7296, 10, -4 }, { 7704, 10, -4 }, { 22704, 10, -4 }, { 2127, 10, -4 }, { 2097, 10, -4 }, { -23489, 10, -4 }, { -16571, 10, -4 }, { 2061, 10, -4 }, { 203, 10, -3 }, { -12369, 10, -4 }, { -12338, 10, -4 }, { -27469, 10, -4 }, { -27438, 10, -4 }, { -192, 10, -3 }, { -8838, 10, -4 }, { 2194, 10, -4 }, { 2163, 10, -4 }, { -13842, 10, -4 }, { 11033, 10, -4 }, { 1925, 10, -3 }, { -20396, 10, -4 }, { -20396, 10, -4 }, { 22704, 10, -4 }, { 28904, 10, -4 }, { 22704, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 15, 15, 16, 17, 17, 18, 19 }, aid2 { 19, 22, 21, 22, 16, 18, 17, 19, 21, 20, 20 } } } } } }, 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 { 354, 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 7 }, { 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 '00000371E07BB0000000000000000000000000000000000000003C58 80000000000000B1F000001E00100000000C0CE19E0633F6F7481400A003266264008288292122 A00998203E6C988E2EA2C4F9DB873C28EEC013D8E827B0C0100E00400100000200000080020000 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-methoxy-6-(3-morpholinopropoxy)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 "2-methoxy-6-[3-(4-morpholinyl)propoxy]-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 "2-methoxy-6-(3-morpholin-4-ylpropoxy)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 "2-methoxy-6-(3-morpholin-4-ylpropoxy)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 "2-methoxy-6-(3-morpholin-4-ylpropoxy)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-methoxy-6-(3-morpholinopropoxy)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/C16H22N4O3/c1-21-16-18-14-4-3-12(11-13(14)15(17)1 9-16)23-8-2-5-20-6-9-22-10-7-20/h3-4,11H,2,5-10H2,1H3,(H2,17,18,19)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "BJZUGMHNYUAUQB-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 { 15, 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 "318.16919058" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C16H22N4O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "318.37" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=NC2=C(C=C(C=C2)OCCCN3CCOCC3)C(=N1)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=NC2=C(C=C(C=C2)OCCCN3CCOCC3)C(=N1)N" }, { 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 { 827, 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 "318.16919058" } }, count { heavy-atom 23, 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 } } }