PC-Compounds ::= { { id { id cid 69022111 }, 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 }, element { 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, 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, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 17, 17, 18, 18, 18, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 25, 25, 26, 27, 28, 28, 28 }, aid2 { 16, 18, 16, 26, 28, 9, 15, 39, 10, 16, 40, 15, 24, 19, 24, 24, 53, 54, 10, 11, 29, 12, 30, 13, 31, 32, 14, 33, 34, 14, 35, 36, 37, 38, 17, 19, 20, 21, 22, 23, 25, 26, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 27, 51, 27, 52, 55, 56, 57 }, order { single, single, double, single, 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, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 4, top 10, bottom 11, below 29, parity any, type tetrahedral }, tetrahedral { center 10, above 5, top 9, bottom 12, below 30, 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 }, conformers { { x { { 5532, 10, -3 }, { 72641, 10, -4 }, { 2868, 10, -3 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 89962, 10, -4 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 5532, 10, -3 }, { 5532, 10, -3 }, { 5532, 10, -3 }, { 46381, 10, -4 }, { 5532, 10, -3 }, { 4532, 10, -3 }, { 6532, 10, -3 }, { 72641, 10, -4 }, { 46381, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 85287, 10, -4 }, { 77316, 10, -4 }, { 77316, 10, -4 }, { 85287, 10, -4 }, { 96067, 10, -4 }, { 92082, 10, -4 }, { 92082, 10, -4 }, { 96067, 10, -4 }, { 58611, 10, -4 }, { 58611, 10, -4 }, { 46453, 10, -4 }, { 4912, 10, -3 }, { 5532, 10, -3 }, { 6152, 10, -3 }, { 4532, 10, -3 }, { 3912, 10, -3 }, { 4532, 10, -3 }, { 6532, 10, -3 }, { 7152, 10, -3 }, { 6532, 10, -3 }, { 46453, 10, -4 }, { 31963, 10, -4 }, { 81301, 10, -4 }, { 86671, 10, -4 }, { 23079, 10, -4 }, { 14619, 10, -4 }, { 16921, 10, -4 } }, y { { -256, 10, -2 }, { -256, 10, -2 }, { 19158, 10, -4 }, { 94, 10, -2 }, { -106, 10, -2 }, { 244, 10, -2 }, { 394, 10, -2 }, { 394, 10, -2 }, { 44, 10, -2 }, { -56, 10, -2 }, { 94, 10, -2 }, { -106, 10, -2 }, { 44, 10, -2 }, { -56, 10, -2 }, { 194, 10, -2 }, { -206, 10, -2 }, { 244, 10, -2 }, { -356, 10, -2 }, { 344, 10, -2 }, { 19053, 10, -4 }, { -456, 10, -2 }, { -356, 10, -2 }, { -356, 10, -2 }, { 344, 10, -2 }, { 39747, 10, -4 }, { 24192, 10, -4 }, { 34608, 10, -4 }, { 24125, 10, -4 }, { 106, 10, -2 }, { -118, 10, -2 }, { 1415, 10, -3 }, { 1415, 10, -3 }, { -1535, 10, -3 }, { -1535, 10, -3 }, { 3323, 10, -4 }, { 10226, 10, -4 }, { -11426, 10, -4 }, { -4523, 10, -4 }, { 63, 10, -2 }, { -75, 10, -2 }, { 12854, 10, -4 }, { -456, 10, -2 }, { -518, 10, -2 }, { -456, 10, -2 }, { -294, 10, -2 }, { -356, 10, -2 }, { -418, 10, -2 }, { -418, 10, -2 }, { -356, 10, -2 }, { -294, 10, -2 }, { 45946, 10, -4 }, { 37729, 10, -4 }, { 456, 10, -2 }, { 363, 10, -2 }, { 29506, 10, -4 }, { 27204, 10, -4 }, { 18744, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 9, 10, 15, 17, 17, 19, 20, 25, 26 }, aid2 { 15, 24, 19, 24, 4, 5, 17, 19, 20, 25, 26, 27, 27 } } } } } }, 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 { 527, 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 3 }, { 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 '00000371E07BB0000000000000000000000000000000000000003C60 80000000000000B1F000001E00100000000C6CC19E0633FEF6C81400A80326627C008288292122 A00998A03E6C998C6EA2C4F9DB9C34286CD613C8E827B0C0100E00400100000200000080020000 040040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "tert-butyl N-[2-[(2-amino-6-methoxy-quinazolin-4-yl)amino]cyclohexyl]carbamate" }, { 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 "N-[2-[(2-amino-6-methoxy-4-quinazolinyl)amino]cyclohexyl]c arbamic acid tert-butyl ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "tert-butyl N-[2-[(2-amino-6-methoxyquinazolin-4-yl)amino]cyclohexyl]carbamate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "tert-butyl N-[2-[(2-amino-6-methoxyquinazolin-4-yl)amino]cyclohexyl]carbamate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "tert-butyl N-[2-[(2-azanyl-6-methoxy-quinazolin-4-yl)amino]cyclohexyl]carbamate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[2-[(2-amino-6-methoxy-quinazolin-4-yl)amino]cyclohexyl] carbamic acid tert-butyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C20H29N5O3/c1-20(2,3)28-19(26)24-16-8-6-5-7-15(16 )22-17-13-11-12(27-4)9-10-14(13)23-18(21)25-17/h9-11,15-16H,5-8H2,1-4H3,(H,24, 26)(H3,21,22,23,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "IDOQDDRJCTUEIQ-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 { 35, 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 "387.22703980" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H29N5O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "387.5" }, { 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)OC(=O)NC1CCCCC1NC2=NC(=NC3=C2C=C(C=C3)OC)N" }, { 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)OC(=O)NC1CCCCC1NC2=NC(=NC3=C2C=C(C=C3)OC)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 { 111, 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 "387.22703980" } }, count { heavy-atom 28, 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 } } }