PC-Compounds ::= { { id { id cid 44142630 }, 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 }, element { o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 30, 31, 32, 33, 34, 35, 35, 36, 37, 38, 38, 38, 39, 39, 39, 40, 40, 40 }, aid2 { 23, 24, 32, 38, 33, 39, 34, 40, 11, 12, 18, 20, 21, 29, 29, 30, 29, 31, 10, 12, 13, 11, 15, 14, 17, 16, 41, 25, 26, 27, 28, 19, 22, 19, 42, 43, 44, 45, 46, 23, 47, 48, 24, 49, 50, 30, 31, 51, 52, 53, 54, 33, 55, 32, 56, 34, 57, 35, 58, 59, 60, 36, 36, 37, 37, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, double, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, double, 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 }, conformers { { x { { 2, 10, 0 }, { 13458, 10, -3 }, { 13458, 10, -3 }, { 124528, 10, -4 }, { 98744, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 89282, 10, -4 }, { 98744, 10, -4 }, { 10458, 10, -3 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 11458, 10, -3 }, { 101851, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 101851, 10, -4 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 11958, 10, -3 }, { 11958, 10, -3 }, { 111636, 10, -4 }, { 95172, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 12958, 10, -3 }, { 12958, 10, -3 }, { 114743, 10, -4 }, { 98279, 10, -4 }, { 13458, 10, -3 }, { 108064, 10, -4 }, { 14458, 10, -3 }, { 14458, 10, -3 }, { 127634, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 95958, 10, -4 }, { 103777, 10, -4 }, { 107744, 10, -4 }, { 66592, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 11648, 10, -3 }, { 11648, 10, -3 }, { 115777, 10, -4 }, { 89106, 10, -4 }, { 54641, 10, -4 }, { 68671, 10, -4 }, { 94138, 10, -4 }, { 14078, 10, -3 }, { 10999, 10, -3 }, { 14458, 10, -3 }, { 15078, 10, -3 }, { 14458, 10, -3 }, { 14458, 10, -3 }, { 15078, 10, -3 }, { 14458, 10, -3 }, { 133527, 10, -4 }, { 12956, 10, -3 }, { 121741, 10, -4 } }, y { { 23433, 10, -4 }, { -28888, 10, -4 }, { 5753, 10, -4 }, { 19615, 10, -4 }, { -19615, 10, -4 }, { 13433, 10, -4 }, { -1567, 10, -4 }, { 13433, 10, -4 }, { -6567, 10, -4 }, { -352, 10, -3 }, { -11567, 10, -4 }, { -16567, 10, -4 }, { -1567, 10, -4 }, { -11567, 10, -4 }, { 5985, 10, -4 }, { -6567, 10, -4 }, { -21567, 10, -4 }, { -2912, 10, -3 }, { -16567, 10, -4 }, { 8433, 10, -4 }, { 23433, 10, -4 }, { -1567, 10, -4 }, { 13433, 10, -4 }, { 28433, 10, -4 }, { -2907, 10, -4 }, { -20228, 10, -4 }, { 8047, 10, -4 }, { 13428, 10, -4 }, { 8433, 10, -4 }, { -6567, 10, -4 }, { 8433, 10, -4 }, { -20228, 10, -4 }, { -2907, 10, -4 }, { 17552, 10, -4 }, { 22933, 10, -4 }, { -11567, 10, -4 }, { 24996, 10, -4 }, { -28888, 10, -4 }, { 5753, 10, -4 }, { 2912, 10, -3 }, { 4633, 10, -4 }, { -27767, 10, -4 }, { -31046, 10, -4 }, { -35013, 10, -4 }, { -27194, 10, -4 }, { -19667, 10, -4 }, { 3683, 10, -4 }, { 3683, 10, -4 }, { 22356, 10, -4 }, { 29259, 10, -4 }, { 14509, 10, -4 }, { 7607, 10, -4 }, { 33182, 10, -4 }, { 33182, 10, -4 }, { 2462, 10, -4 }, { -25597, 10, -4 }, { 3433, 10, -4 }, { 1215, 10, -3 }, { -12767, 10, -4 }, { 11533, 10, -4 }, { 27548, 10, -4 }, { -11567, 10, -4 }, { 30889, 10, -4 }, { -35088, 10, -4 }, { -28888, 10, -4 }, { -22688, 10, -4 }, { -447, 10, -4 }, { 5753, 10, -4 }, { 11953, 10, -4 }, { 27194, 10, -4 }, { 35013, 10, -4 }, { 31046, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 7, 7, 8, 8, 9, 9, 9, 10, 12, 13, 14, 14, 15, 15, 16, 17, 22, 22, 25, 26, 27, 28, 32, 33, 34, 35 }, aid2 { 11, 12, 29, 30, 29, 31, 10, 12, 13, 11, 17, 16, 25, 26, 27, 28, 19, 19, 30, 31, 33, 32, 34, 35, 36, 36, 37, 37 } } } } } }, 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 { 779, 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 7 }, { 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 0 }, { 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 7 }, { 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 '00000371F07FB8000000000000000000000000000001600000003C78 C102000000005801FC00001E00000000000C0CE19E063FD6F70C1400A003346764008288293122 A009D8203E6C988E2FE2C4F9DB8734286DC017D8E827B0F0FF0E88000308000200001000061000 040000000000000000'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 "4-[5-[2-(3,5-dimethoxyphenyl)-3-(3-methoxyphenyl)-1-methyl -indol-5-yl]pyrimidin-2-yl]morpholine" }, { 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 "4-[5-[2-(3,5-dimethoxyphenyl)-3-(3-methoxyphenyl)-1-methyl -5-indolyl]-2-pyrimidinyl]morpholine" }, { 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 "4-[5-[2-(3,5-dimethoxyphenyl)-3-(3-methoxyphenyl)-1-methyl indol-5-yl]pyrimidin-2-yl]morpholine" }, { 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 "4-[5-[2-(3,5-dimethoxyphenyl)-3-(3-methoxyphenyl)-1-methyl indol-5-yl]pyrimidin-2-yl]morpholine" }, { 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 "4-[5-[2-(3,5-dimethoxyphenyl)-3-(3-methoxyphenyl)-1-methyl -indol-5-yl]pyrimidin-2-yl]morpholine" }, { 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 "4-[5-[2-(3,5-dimethoxyphenyl)-3-(3-methoxyphenyl)-1-methyl -indol-5-yl]pyrimidin-2-yl]morpholine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C32H32N4O4/c1-35-29-9-8-21(24-19-33-32(34-20-24)3 6-10-12-40-13-11-36)17-28(29)30(22-6-5-7-25(14-22)37-2)31(35)23-15-26(38-3)18- 27(16-23)39-4/h5-9,14-20H,10-13H2,1-4H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "NGVMROCSIPDPRG-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 { 52, 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 "536.24235551" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C32H32N4O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "536.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1C2=C(C=C(C=C2)C3=CN=C(N=C3)N4CCOCC4)C(=C1C5=CC(=CC(=C5) OC)OC)C6=CC(=CC=C6)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1C2=C(C=C(C=C2)C3=CN=C(N=C3)N4CCOCC4)C(=C1C5=CC(=CC(=C5) OC)OC)C6=CC(=CC=C6)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 { 709, 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 "536.24235551" } }, count { heavy-atom 40, 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 } } }