PC-Compounds ::= { { id { id cid 70168331 }, 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, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77 }, element { o, o, o, o, o, n, n, n, n, n, c, c, c, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 19, 20, 20, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 27, 28, 28, 29, 29, 30, 30, 31, 32, 32, 33, 35, 35, 36, 36, 37, 38, 38, 38, 39, 39, 39, 40, 40, 40 }, aid2 { 20, 28, 19, 31, 38, 33, 39, 34, 40, 11, 14, 19, 13, 16, 21, 21, 25, 21, 26, 26, 64, 65, 12, 13, 41, 15, 42, 43, 18, 16, 44, 45, 17, 46, 47, 48, 49, 18, 50, 51, 52, 20, 22, 53, 23, 24, 54, 55, 56, 57, 58, 59, 60, 27, 29, 27, 30, 31, 32, 33, 61, 34, 62, 35, 36, 63, 34, 37, 66, 37, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, 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, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 6, top 12, bottom 13, below 41, parity any, type tetrahedral }, tetrahedral { center 20, above 1, top 19, bottom 22, below 53, 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, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77 }, conformers { { x { { 115942, 10, -4 }, { 115942, 10, -4 }, { 133263, 10, -4 }, { 2868, 10, -3 }, { 2868, 10, -3 }, { 98622, 10, -4 }, { 81301, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 98622, 10, -4 }, { 107722, 10, -4 }, { 89962, 10, -4 }, { 89962, 10, -4 }, { 107802, 10, -4 }, { 81301, 10, -4 }, { 98781, 10, -4 }, { 89801, 10, -4 }, { 107282, 10, -4 }, { 107282, 10, -4 }, { 72641, 10, -4 }, { 98622, 10, -4 }, { 98622, 10, -4 }, { 89962, 10, -4 }, { 5532, 10, -3 }, { 63981, 10, -4 }, { 5532, 10, -3 }, { 115942, 10, -4 }, { 46381, 10, -4 }, { 46381, 10, -4 }, { 124602, 10, -4 }, { 107282, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 124602, 10, -4 }, { 107282, 10, -4 }, { 115942, 10, -4 }, { 141923, 10, -4 }, { 28718, 10, -4 }, { 2, 10, 0 }, { 103967, 10, -4 }, { 113838, 10, -4 }, { 109767, 10, -4 }, { 93947, 10, -4 }, { 85976, 10, -4 }, { 109938, 10, -4 }, { 113902, 10, -4 }, { 79181, 10, -4 }, { 75195, 10, -4 }, { 94772, 10, -4 }, { 102754, 10, -4 }, { 84396, 10, -4 }, { 112651, 10, -4 }, { 103991, 10, -4 }, { 104822, 10, -4 }, { 98622, 10, -4 }, { 92422, 10, -4 }, { 86862, 10, -4 }, { 84592, 10, -4 }, { 93062, 10, -4 }, { 46453, 10, -4 }, { 46453, 10, -4 }, { 101913, 10, -4 }, { 6935, 10, -3 }, { 58611, 10, -4 }, { 129972, 10, -4 }, { 101913, 10, -4 }, { 115942, 10, -4 }, { 145023, 10, -4 }, { 147292, 10, -4 }, { 138823, 10, -4 }, { 34918, 10, -4 }, { 28742, 10, -4 }, { 22518, 10, -4 }, { 23079, 10, -4 }, { 14619, 10, -4 }, { 16921, 10, -4 } }, y { { 1655, 10, -3 }, { -345, 10, -3 }, { 2655, 10, -3 }, { -13208, 10, -4 }, { -33692, 10, -4 }, { -345, 10, -3 }, { -1345, 10, -3 }, { -1345, 10, -3 }, { -2845, 10, -3 }, { -4345, 10, -3 }, { -1345, 10, -3 }, { -18518, 10, -4 }, { -1845, 10, -3 }, { 155, 10, -3 }, { -28934, 10, -4 }, { -345, 10, -3 }, { -34143, 10, -4 }, { -28865, 10, -4 }, { 155, 10, -3 }, { 1155, 10, -3 }, { -1845, 10, -3 }, { 1655, 10, -3 }, { 2655, 10, -3 }, { 1155, 10, -3 }, { -1845, 10, -3 }, { -3345, 10, -3 }, { -2845, 10, -3 }, { 2655, 10, -3 }, { -13103, 10, -4 }, { -33797, 10, -4 }, { 3155, 10, -3 }, { 3155, 10, -3 }, { -18242, 10, -4 }, { -28658, 10, -4 }, { 4155, 10, -3 }, { 4155, 10, -3 }, { 4655, 10, -3 }, { 3155, 10, -3 }, { -3209, 10, -4 }, { -28725, 10, -4 }, { -10309, 10, -4 }, { -19532, 10, -4 }, { -12666, 10, -4 }, { 6299, 10, -4 }, { 6299, 10, -4 }, { -34755, 10, -4 }, { -27826, 10, -4 }, { 2376, 10, -4 }, { -4527, 10, -4 }, { -38872, 10, -4 }, { -38902, 10, -4 }, { -31903, 10, -4 }, { 845, 10, -3 }, { 1965, 10, -3 }, { 2655, 10, -3 }, { 3275, 10, -3 }, { 2655, 10, -3 }, { 16919, 10, -4 }, { 845, 10, -3 }, { 6181, 10, -4 }, { -6904, 10, -4 }, { -39996, 10, -4 }, { 2845, 10, -3 }, { -4655, 10, -3 }, { -4655, 10, -3 }, { 4465, 10, -3 }, { 4465, 10, -3 }, { 5275, 10, -3 }, { 26181, 10, -4 }, { 3465, 10, -3 }, { 36919, 10, -4 }, { -3232, 10, -4 }, { 2991, 10, -4 }, { -3185, 10, -4 }, { -23344, 10, -4 }, { -25646, 10, -4 }, { -34106, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 9, 11, 20, 25, 25, 26, 27, 28, 28, 29, 30, 31, 32, 33, 35, 36 }, aid2 { 21, 25, 21, 26, 12, 22, 27, 29, 27, 30, 31, 32, 33, 34, 35, 36, 34, 37, 37 } } } } } }, 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 { 889, 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 9 }, { 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 '00000371F07BB8000000000000000000000000000000000000003C78 81020000000000B1F400001E00100000000D3CE19E0633F6F7481400A803277274028288292122 A00998217EEC988F6EB2C4F9DF973C2AEEC61BDAE827B0D0130E20400102000240004080020400 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 "1-[4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)-2,3,6,7,8,8a- hexahydroquinoxalin-1-yl]-2-(2-methoxyphenoxy)-3-methyl-butan-1-one" }, { 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 "1-[4-(4-amino-6,7-dimethoxy-2-quinazolinyl)-2,3,6,7,8,8a-h exahydroquinoxalin-1-yl]-2-(2-methoxyphenoxy)-3-methyl-1-butanone" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2,3,6,7,8,8 a-hexahydroquinoxalin-1-yl]-2-(2-methoxyphenoxy)-3-methylbutan-1-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2,3,6,7,8,8a-h exahydroquinoxalin-1-yl]-2-(2-methoxyphenoxy)-3-methylbutan-1-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[4-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)-2,3,6,7,8,8a -hexahydroquinoxalin-1-yl]-2-(2-methoxyphenoxy)-3-methyl-butan-1-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)-2,3,6,7,8,8a- hexahydroquinoxalin-1-yl]-2-(2-methoxyphenoxy)-3-methyl-butan-1-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C30H37N5O5/c1-18(2)27(40-24-13-9-8-12-23(24)37-3) 29(36)34-14-15-35(22-11-7-6-10-21(22)34)30-32-20-17-26(39-5)25(38-4)16-19(20)2 8(31)33-30/h8-9,11-13,16-18,21,27H,6-7,10,14-15H2,1-5H3,(H2,31,32,33)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "REUFJBGIYHWPFD-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 { 49, 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 "547.27946930" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C30H37N5O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "547.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)C(C(=O)N1CCN(C2=CCCCC21)C3=NC4=CC(=C(C=C4C(=N3)N)OC)O C)OC5=CC=CC=C5OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)C(C(=O)N1CCN(C2=CCCCC21)C3=NC4=CC(=C(C=C4C(=N3)N)OC)O C)OC5=CC=CC=C5OC" }, { 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 { 112, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "547.27946930" } }, count { heavy-atom 40, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }