PC-Compounds ::= { { id { id cid 70341186 }, 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, n, n, 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, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 24, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 30, 31, 32, 32, 32, 33, 33, 33, 34, 34, 35, 36, 36, 37, 38, 38, 39, 40, 40, 40, 41, 41, 41 }, aid2 { 29, 32, 30, 33, 34, 40, 35, 41, 12, 13, 16, 14, 15, 50, 16, 20, 21, 23, 23, 24, 57, 23, 26, 36, 71, 72, 14, 42, 43, 15, 44, 45, 46, 47, 48, 49, 17, 18, 51, 19, 52, 20, 21, 53, 22, 26, 54, 25, 55, 56, 27, 28, 58, 29, 59, 31, 60, 30, 31, 61, 62, 63, 64, 65, 66, 67, 35, 37, 38, 37, 39, 68, 39, 69, 70, 73, 74, 75, 76, 77, 78 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, 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 { { 3135, 10, -3 }, { 1403, 10, -3 }, { 132107, 10, -4 }, { 114787, 10, -4 }, { 65991, 10, -4 }, { 65991, 10, -4 }, { 74651, 10, -4 }, { 57331, 10, -4 }, { 48671, 10, -4 }, { 65991, 10, -4 }, { 149428, 10, -4 }, { 57331, 10, -4 }, { 74651, 10, -4 }, { 57331, 10, -4 }, { 74651, 10, -4 }, { 65991, 10, -4 }, { 57331, 10, -4 }, { 57331, 10, -4 }, { 65991, 10, -4 }, { 74651, 10, -4 }, { 65991, 10, -4 }, { 74651, 10, -4 }, { 57331, 10, -4 }, { 48671, 10, -4 }, { 4001, 10, -3 }, { 74651, 10, -4 }, { 4001, 10, -3 }, { 3135, 10, -3 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 2269, 10, -3 }, { 4001, 10, -3 }, { 5369, 10, -4 }, { 132107, 10, -4 }, { 123447, 10, -4 }, { 140768, 10, -4 }, { 140768, 10, -4 }, { 123447, 10, -4 }, { 132107, 10, -4 }, { 140768, 10, -4 }, { 106127, 10, -4 }, { 5521, 10, -3 }, { 51225, 10, -4 }, { 80757, 10, -4 }, { 76772, 10, -4 }, { 51225, 10, -4 }, { 5521, 10, -3 }, { 76772, 10, -4 }, { 80757, 10, -4 }, { 65991, 10, -4 }, { 51962, 10, -4 }, { 51962, 10, -4 }, { 80021, 10, -4 }, { 80021, 10, -4 }, { 54776, 10, -4 }, { 50791, 10, -4 }, { 43301, 10, -4 }, { 80021, 10, -4 }, { 4538, 10, -3 }, { 3135, 10, -3 }, { 1732, 10, -3 }, { 4311, 10, -3 }, { 4538, 10, -3 }, { 3691, 10, -3 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 8469, 10, -4 }, { 146137, 10, -4 }, { 118078, 10, -4 }, { 132107, 10, -4 }, { 149428, 10, -4 }, { 154797, 10, -4 }, { 143868, 10, -4 }, { 146137, 10, -4 }, { 137668, 10, -4 }, { 103027, 10, -4 }, { 100757, 10, -4 }, { 109227, 10, -4 } }, y { { 1262, 10, -2 }, { 1162, 10, -2 }, { 812, 10, -2 }, { 712, 10, -2 }, { 262, 10, -2 }, { 62, 10, -2 }, { 412, 10, -2 }, { 712, 10, -2 }, { 862, 10, -2 }, { 862, 10, -2 }, { 512, 10, -2 }, { 212, 10, -2 }, { 212, 10, -2 }, { 112, 10, -2 }, { 112, 10, -2 }, { 362, 10, -2 }, { 412, 10, -2 }, { 512, 10, -2 }, { 562, 10, -2 }, { 512, 10, -2 }, { 662, 10, -2 }, { 712, 10, -2 }, { 812, 10, -2 }, { 962, 10, -2 }, { 1012, 10, -2 }, { 812, 10, -2 }, { 1112, 10, -2 }, { 962, 10, -2 }, { 1162, 10, -2 }, { 1112, 10, -2 }, { 1012, 10, -2 }, { 1312, 10, -2 }, { 1112, 10, -2 }, { 712, 10, -2 }, { 662, 10, -2 }, { 562, 10, -2 }, { 662, 10, -2 }, { 562, 10, -2 }, { 512, 10, -2 }, { 862, 10, -2 }, { 662, 10, -2 }, { 27026, 10, -4 }, { 20123, 10, -4 }, { 20123, 10, -4 }, { 27026, 10, -4 }, { 12277, 10, -4 }, { 5374, 10, -4 }, { 5374, 10, -4 }, { 12277, 10, -4 }, { 0, 10, 0 }, { 381, 10, -2 }, { 543, 10, -2 }, { 543, 10, -2 }, { 681, 10, -2 }, { 95123, 10, -4 }, { 102026, 10, -4 }, { 831, 10, -2 }, { 843, 10, -2 }, { 1143, 10, -2 }, { 9, 10, 0 }, { 981, 10, -2 }, { 125831, 10, -4 }, { 1343, 10, -2 }, { 136569, 10, -4 }, { 116569, 10, -4 }, { 1081, 10, -2 }, { 105831, 10, -4 }, { 693, 10, -2 }, { 531, 10, -2 }, { 45, 10, -1 }, { 45, 10, -1 }, { 543, 10, -2 }, { 80831, 10, -4 }, { 893, 10, -2 }, { 91569, 10, -4 }, { 71569, 10, -4 }, { 631, 10, -2 }, { 60831, 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 }, aid1 { 7, 7, 8, 8, 10, 10, 16, 17, 18, 19, 21, 22, 25, 25, 27, 28, 29, 30, 34, 34, 35, 36, 36, 38 }, aid2 { 16, 20, 21, 23, 23, 26, 17, 18, 19, 20, 22, 26, 27, 28, 29, 31, 30, 31, 35, 37, 38, 37, 39, 39 } } } } } }, 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 { 625, 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 11 }, { 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 9 }, { 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 B102000000000001F400001E00100000000C0CC19E063FF697C81400A003366764008288293122 A009D8A03EEC988D6EE2C4F9DB94342A6ED01BCAE827B0D0130E20400102000040004080020400 008000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3,4-dimethoxyaniline;N-[(3,4-dimethoxyphenyl)methyl]-4-(6- piperazin-1-yl-3-pyridyl)pyrimidin-2-amine" }, { 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 "3,4-dimethoxyaniline;N-[(3,4-dimethoxyphenyl)methyl]-4-[6- (1-piperazinyl)-3-pyridinyl]-2-pyrimidinamine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3,4-dimethoxyaniline;N-[(3,4-dimethoxyphenyl)methyl ]-4-(6-piperazin-1-ylpyridin-3-yl)pyrimidin-2-amine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3,4-dimethoxyaniline;N-[(3,4-dimethoxyphenyl)methyl]-4-(6- piperazin-1-ylpyridin-3-yl)pyrimidin-2-amine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3,4-dimethoxyaniline;N-[(3,4-dimethoxyphenyl)methyl]-4-(6- piperazin-1-ylpyridin-3-yl)pyrimidin-2-amine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(3,4-dimethoxyphenyl)amine;[4-(6-piperazino-3-pyridyl)pyri midin-2-yl]-veratryl-amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C22H26N6O2.C8H11NO2/c1-29-19-5-3-16(13-20(19)30-2 )14-26-22-24-8-7-18(27-22)17-4-6-21(25-15-17)28-11-9-23-10-12-28;1-10-7-4-3-6( 9)5-8(7)11-2/h3-8,13,15,23H,9-12,14H2,1-2H3,(H,24,26,27);3-5H,9H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "CWBGCTNIPICSOC-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "559.29070269" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C30H37N7O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "559.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=C(C=C(C=C1)CNC2=NC=CC(=N2)C3=CN=C(C=C3)N4CCNCC4)OC.CO C1=C(C=C(C=C1)N)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=C(C=C(C=C1)CNC2=NC=CC(=N2)C3=CN=C(C=C3)N4CCNCC4)OC.CO C1=C(C=C(C=C1)N)OC" }, { 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 { 129, 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 "559.29070269" } }, 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 2, tautomers -1 } } }