PC-Compound ::= { id { id cid 68783086 }, 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, 78, 79, 80, 81, 82, 83, 84 }, 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, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 26, 27, 27, 28, 28, 29, 29, 31, 31, 32, 32, 33, 35, 35, 35, 36, 36, 36, 37, 37, 37, 38, 38, 38, 39, 39, 39, 40, 40, 40, 41, 41, 41 }, aid2 { 27, 28, 26, 35, 30, 38, 33, 39, 34, 40, 14, 15, 16, 11, 18, 53, 19, 23, 24, 18, 19, 18, 25, 12, 13, 42, 15, 43, 44, 14, 45, 46, 49, 50, 47, 48, 17, 51, 52, 20, 21, 22, 26, 54, 29, 55, 25, 31, 27, 57, 58, 28, 56, 59, 32, 30, 60, 61, 62, 63, 30, 64, 33, 65, 34, 66, 34, 36, 67, 68, 37, 69, 70, 41, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84 }, order { single, single, single, single, single, single, single, single, single, single, 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, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, double, single, 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 } }, 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, 78, 79, 80, 81, 82, 83, 84 }, conformers { { x { { 80622, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 115923, 10, -4 }, { 115923, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 45981, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 98222, 10, -4 }, { 98222, 10, -4 }, { 107282, 10, -4 }, { 107282, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 2, 10, 0 }, { 124602, 10, -4 }, { 115884, 10, -4 }, { 63301, 10, -4 }, { 68671, 10, -4 }, { 74082, 10, -4 }, { 78067, 10, -4 }, { 48535, 10, -4 }, { 5252, 10, -3 }, { 78067, 10, -4 }, { 74082, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 69407, 10, -4 }, { 65422, 10, -4 }, { 57932, 10, -4 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 69841, 10, -4 }, { 95388, 10, -4 }, { 91403, 10, -4 }, { 65856, 10, -4 }, { 91403, 10, -4 }, { 95388, 10, -4 }, { 65856, 10, -4 }, { 69841, 10, -4 }, { 31951, 10, -4 }, { 9815, 10, -3 }, { 9815, 10, -3 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 127682, 10, -4 }, { 129984, 10, -4 }, { 121523, 10, -4 }, { 122084, 10, -4 }, { 115861, 10, -4 }, { 109685, 10, -4 }, { 69501, 10, -4 }, { 63301, 10, -4 }, { 57101, 10, -4 } }, y { { -75, 10, -1 }, { 45, 10, -1 }, { 35, 10, -1 }, { -45242, 10, -4 }, { -24758, 10, -4 }, { 5, 10, -1 }, { -25, 10, -1 }, { -55, 10, -1 }, { -4, 10, 0 }, { -25, 10, -1 }, { -15, 10, -1 }, { -1, 10, 0 }, { -1, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 15, 10, -1 }, { 2, 10, 0 }, { -3, 10, 0 }, { -45, 10, -1 }, { 3, 10, 0 }, { 15, 10, -1 }, { -4, 10, 0 }, { -6, 10, 0 }, { -6, 10, 0 }, { -3, 10, 0 }, { 35, 10, -1 }, { -7, 10, 0 }, { -7, 10, 0 }, { 2, 10, 0 }, { 3, 10, 0 }, { -45347, 10, -4 }, { -24653, 10, -4 }, { -40208, 10, -4 }, { -29792, 10, -4 }, { 5, 10, 0 }, { 6, 10, 0 }, { 65, 10, -1 }, { 3, 10, 0 }, { -40275, 10, -4 }, { -14759, 10, -4 }, { 75, 10, -1 }, { -181, 10, -2 }, { -15826, 10, -4 }, { -8923, 10, -4 }, { -8923, 10, -4 }, { -15826, 10, -4 }, { -1077, 10, -4 }, { 5826, 10, -4 }, { 5826, 10, -4 }, { -1077, 10, -4 }, { 13923, 10, -4 }, { 20826, 10, -4 }, { -281, 10, -2 }, { 331, 10, -2 }, { 88, 10, -2 }, { -54174, 10, -4 }, { -61077, 10, -4 }, { -54174, 10, -4 }, { -61077, 10, -4 }, { -75826, 10, -4 }, { -68923, 10, -4 }, { -68923, 10, -4 }, { -75826, 10, -4 }, { 169, 10, -2 }, { -51546, 10, -4 }, { -18454, 10, -4 }, { 44174, 10, -4 }, { 51077, 10, -4 }, { 65826, 10, -4 }, { 58923, 10, -4 }, { 59174, 10, -4 }, { 66077, 10, -4 }, { 35369, 10, -4 }, { 269, 10, -2 }, { 24631, 10, -4 }, { -45656, 10, -4 }, { -37196, 10, -4 }, { -34894, 10, -4 }, { -14735, 10, -4 }, { -8559, 10, -4 }, { -14782, 10, -4 }, { 75, 10, -1 }, { 812, 10, -2 }, { 75, 10, -1 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 10, 10, 17, 17, 19, 20, 21, 22, 22, 25, 26, 29, 31, 32, 33 }, aid2 { 18, 19, 18, 25, 20, 21, 22, 26, 29, 25, 31, 32, 30, 30, 33, 34, 34 } } } } } }, 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 { 752, 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 10 }, { 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 12 }, { 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 '00000371F07BB8000000000000000000000000000000000000003C78B1 020000000000B1F400001E00100000000C2CE19E0633F6F7C81400A003266264008288292122A0 0998A03EEC988F2EA2C4F9DB873C2AEED01BDAE827B0D0130E2040010200024000408002040004 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 "N-[1-[(3-butoxy-4-methoxy-phenyl)methyl]-4-piperidyl]-6,7-di methoxy-4-morpholino-quinazolin-2-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 "N-[1-[(3-butoxy-4-methoxyphenyl)methyl]-4-piperidinyl]-6,7-d imethoxy-4-(4-morpholinyl)-2-quinazolinamine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "N-[1-[(3-butoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-6,7-d imethoxy-4-morpholin-4-ylquinazolin-2-amine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "N-[1-[(3-butoxy-4-methoxy-phenyl)methyl]piperidin-4-yl]-6,7- dimethoxy-4-morpholin-4-yl-quinazolin-2-amine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "[1-(3-butoxy-4-methoxy-benzyl)-4-piperidyl]-(6,7-dimethoxy-4 -morpholino-quinazolin-2-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/C31H43N5O5/c1-5-6-15-41-29-18-22(7-8-26(29)37-2)21- 35-11-9-23(10-12-35)32-31-33-25-20-28(39-4)27(38-3)19-24(25)30(34-31)36-13-16- 40-17-14-36/h7-8,18-20,23H,5-6,9-17,21H2,1-4H3,(H,32,33,34)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "AAQBNOMKSNTJEK-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 { 52, 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 { 56532642, 10, -5 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C31H43N5O5" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 56570362, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CCCCOC1=C(C=CC(=C1)CN2CCC(CC2)NC3=NC4=CC(=C(C=C4C(=N3)N5CCOC C5)OC)OC)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CCCCOC1=C(C=CC(=C1)CN2CCC(CC2)NC3=NC4=CC(=C(C=C4C(=N3)N5CCOC C5)OC)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 { 904, 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 { 56532642, 10, -5 } } }, count { heavy-atom 41, 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 4 } }