PC-Compounds ::= { { id { id cid 68779503 }, 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 }, 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, 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, 26, 27, 27, 28, 29, 29, 30, 30, 32, 32, 33, 35, 35, 35, 36, 36, 36, 37, 37, 37, 38, 38, 38, 39, 39, 39 }, aid2 { 26, 27, 28, 35, 31, 36, 33, 38, 34, 39, 14, 15, 16, 11, 18, 51, 19, 23, 24, 18, 19, 18, 25, 12, 13, 40, 14, 41, 42, 15, 43, 44, 45, 46, 47, 48, 17, 49, 50, 20, 21, 22, 28, 52, 29, 53, 25, 30, 26, 54, 55, 27, 56, 57, 32, 58, 59, 60, 61, 31, 31, 62, 33, 63, 34, 64, 34, 37, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78 }, 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, single, single, single, single, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { 63981, 10, -4 }, { 115942, 10, -4 }, { 115942, 10, -4 }, { 2868, 10, -3 }, { 2868, 10, -3 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 72641, 10, -4 }, { 89962, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 98622, 10, -4 }, { 89962, 10, -4 }, { 5532, 10, -3 }, { 72641, 10, -4 }, { 5532, 10, -3 }, { 5532, 10, -3 }, { 72641, 10, -4 }, { 5532, 10, -3 }, { 107282, 10, -4 }, { 98622, 10, -4 }, { 46381, 10, -4 }, { 107282, 10, -4 }, { 46381, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 124602, 10, -4 }, { 115942, 10, -4 }, { 133263, 10, -4 }, { 2, 10, 0 }, { 28718, 10, -4 }, { 86671, 10, -4 }, { 92082, 10, -4 }, { 96067, 10, -4 }, { 66535, 10, -4 }, { 7052, 10, -3 }, { 96067, 10, -4 }, { 92082, 10, -4 }, { 7052, 10, -3 }, { 66535, 10, -4 }, { 79181, 10, -4 }, { 75195, 10, -4 }, { 86671, 10, -4 }, { 98622, 10, -4 }, { 84592, 10, -4 }, { 78747, 10, -4 }, { 74762, 10, -4 }, { 532, 10, -2 }, { 49215, 10, -4 }, { 74762, 10, -4 }, { 78747, 10, -4 }, { 49215, 10, -4 }, { 532, 10, -2 }, { 98622, 10, -4 }, { 46453, 10, -4 }, { 46453, 10, -4 }, { 128588, 10, -4 }, { 120617, 10, -4 }, { 122142, 10, -4 }, { 115942, 10, -4 }, { 109742, 10, -4 }, { 130163, 10, -4 }, { 138632, 10, -4 }, { 136363, 10, -4 }, { 23079, 10, -4 }, { 14619, 10, -4 }, { 16921, 10, -4 }, { 34918, 10, -4 }, { 28742, 10, -4 }, { 22518, 10, -4 } }, y { { -6, 10, 0 }, { 3, 10, 0 }, { 5, 10, 0 }, { -30242, 10, -4 }, { -9758, 10, -4 }, { 2, 10, 0 }, { -1, 10, 0 }, { -4, 10, 0 }, { -25, 10, -1 }, { -1, 10, 0 }, { -0, 10, 0 }, { 5, 10, -1 }, { 5, 10, -1 }, { 15, 10, -1 }, { 15, 10, -1 }, { 3, 10, 0 }, { 35, 10, -1 }, { -15, 10, -1 }, { -3, 10, 0 }, { 3, 10, 0 }, { 45, 10, -1 }, { -25, 10, -1 }, { -45, 10, -1 }, { -45, 10, -1 }, { -15, 10, -1 }, { -55, 10, -1 }, { -55, 10, -1 }, { 35, 10, -1 }, { 5, 10, 0 }, { -30347, 10, -4 }, { 45, 10, -1 }, { -9653, 10, -4 }, { -25208, 10, -4 }, { -14792, 10, -4 }, { 35, 10, -1 }, { 6, 10, 0 }, { 3, 10, 0 }, { -25275, 10, -4 }, { 241, 10, -4 }, { -31, 10, -2 }, { -826, 10, -4 }, { 6077, 10, -4 }, { 6077, 10, -4 }, { -826, 10, -4 }, { 13923, 10, -4 }, { 20826, 10, -4 }, { 20826, 10, -4 }, { 13923, 10, -4 }, { 35826, 10, -4 }, { 28923, 10, -4 }, { -131, 10, -2 }, { 238, 10, -2 }, { 481, 10, -2 }, { -46077, 10, -4 }, { -39174, 10, -4 }, { -39174, 10, -4 }, { -46077, 10, -4 }, { -60826, 10, -4 }, { -53923, 10, -4 }, { -53923, 10, -4 }, { -60826, 10, -4 }, { 562, 10, -2 }, { -36546, 10, -4 }, { -3454, 10, -4 }, { 3975, 10, -3 }, { 3975, 10, -3 }, { 6, 10, 0 }, { 662, 10, -2 }, { 6, 10, 0 }, { 24631, 10, -4 }, { 269, 10, -2 }, { 35369, 10, -4 }, { -19894, 10, -4 }, { -22196, 10, -4 }, { -30656, 10, -4 }, { 218, 10, -4 }, { 6441, 10, -4 }, { 265, 10, -4 } }, 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, 28, 29, 30, 32, 33 }, aid2 { 18, 19, 18, 25, 20, 21, 22, 28, 29, 25, 30, 32, 31, 31, 33, 34, 34 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 722, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 10 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 10 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371F07BB8000000000000000000000000000000000000003C78 B1020000000000B1F400001E00100000000C2CE19E0633F6F7C81400A003266264008288292122 A00998A03EEC988F2EA2C4F9DB873C2AEED01BDAE827B0D0130E20400102000240004080020400 048000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[1-[(3-ethoxy-4-methoxy-phenyl)methyl]-4-piperidyl]-6,7- dimethoxy-4-morpholino-quinazolin-2-amine" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-piperidinyl]-6,7 -dimethoxy-4-(4-morpholinyl)-2-quinazolinamine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4- yl]-6,7-dimethoxy-4-morpholin-4-ylquinazolin-2-amine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-6,7 -dimethoxy-4-morpholin-4-ylquinazolin-2-amine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[1-[(3-ethoxy-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 "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(6,7-dimethoxy-4-morpholino-quinazolin-2-yl)-[1-(3-ethoxy- 4-methoxy-benzyl)-4-piperidyl]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C29H39N5O5/c1-5-39-27-16-20(6-7-24(27)35-2)19-33- 10-8-21(9-11-33)30-29-31-23-18-26(37-4)25(36-3)17-22(23)28(32-29)34-12-14-38-1 5-13-34/h6-7,16-18,21H,5,8-15,19H2,1-4H3,(H,30,31,32)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "GIVPMXPRAYFJNX-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 43, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "537.29511936" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C29H39N5O5" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "537.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC1=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 "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC1=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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 904, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "537.29511936" } }, count { heavy-atom 39, 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 } } }