PC-Compounds ::= { { id { id cid 19134726 }, 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 }, element { 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, 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, 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 14, 15, 15, 17, 17, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 8, 9, 12, 10, 11, 13, 12, 19, 13, 22, 16, 20, 40, 14, 41, 42, 16, 19, 10, 30, 31, 11, 32, 33, 34, 35, 36, 37, 14, 15, 16, 21, 38, 18, 28, 29, 39, 23, 24, 43, 26, 27, 25, 44, 25, 45, 26, 46, 27, 47, 50, 48, 49, 51, 52, 53, 54, 55, 56 }, order { single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { 63301, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 89282, 10, -4 }, { 132583, 10, -4 }, { 123923, 10, -4 }, { 80622, 10, -4 }, { 106603, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 123923, 10, -4 }, { 115263, 10, -4 }, { 2, 10, 0 }, { 115263, 10, -4 }, { 106603, 10, -4 }, { 141244, 10, -4 }, { 132583, 10, -4 }, { 69407, 10, -4 }, { 65422, 10, -4 }, { 50656, 10, -4 }, { 58626, 10, -4 }, { 58626, 10, -4 }, { 50656, 10, -4 }, { 39875, 10, -4 }, { 4386, 10, -3 }, { 4269, 10, -3 }, { 137953, 10, -4 }, { 97942, 10, -4 }, { 85991, 10, -4 }, { 75252, 10, -4 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 129292, 10, -4 }, { 115263, 10, -4 }, { 115263, 10, -4 }, { 101233, 10, -4 }, { 14631, 10, -4 }, { 144344, 10, -4 }, { 146613, 10, -4 }, { 138144, 10, -4 }, { 126383, 10, -4 }, { 132583, 10, -4 }, { 138783, 10, -4 } }, y { { 0, 10, 0 }, { 1, 10, 0 }, { -15, 10, -1 }, { 1, 10, 0 }, { -0, 10, 0 }, { 1, 10, 0 }, { -15, 10, -1 }, { 1, 10, 0 }, { -5, 10, -1 }, { 15, 10, -1 }, { 0, 10, 0 }, { -5, 10, -1 }, { 15, 10, -1 }, { 0, 10, 0 }, { 25, 10, -1 }, { -5, 10, -1 }, { -2, 10, 0 }, { -15, 10, -1 }, { -2, 10, 0 }, { -5, 10, -1 }, { 3, 10, 0 }, { 15, 10, -1 }, { -5, 10, -1 }, { -2, 10, 0 }, { 25, 10, -1 }, { -0, 10, 0 }, { -15, 10, -1 }, { -15, 10, -1 }, { -3, 10, 0 }, { 8923, 10, -4 }, { 15826, 10, -4 }, { -9749, 10, -4 }, { -9749, 10, -4 }, { 1975, 10, -3 }, { 1975, 10, -3 }, { 1077, 10, -4 }, { -5826, 10, -4 }, { 281, 10, -2 }, { -231, 10, -2 }, { 62, 10, -2 }, { 131, 10, -2 }, { 131, 10, -2 }, { -262, 10, -2 }, { 362, 10, -2 }, { 119, 10, -2 }, { -19, 10, -2 }, { -262, 10, -2 }, { 62, 10, -2 }, { -181, 10, -2 }, { 281, 10, -2 }, { -20369, 10, -4 }, { -119, 10, -2 }, { -9631, 10, -4 }, { -3, 10, 0 }, { -362, 10, -2 }, { -3, 10, 0 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 4, 7, 7, 12, 13, 14, 15, 18, 18, 20, 20, 21, 22, 23, 24 }, aid2 { 12, 19, 13, 22, 16, 19, 14, 15, 16, 21, 23, 24, 26, 27, 25, 25, 26, 27 } } } } } }, 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 { 486, 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 2 }, { 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 5 }, { 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 '00000371E07B80000000000000000000000000000000000000003C58 B100000000000001F000001C00100000000D08C11A043FF097C81000A002366764008280293112 A009D8203874988868E2C0D9D1942408689002C8C8271080C00E88000000000000001000000000 000000000000000000'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 "N4-(4-isopropylphenyl)-6-[4-(2-pyridyl)piperazin-1-yl]pyri midine-4,5-diamine" }, { 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 "N4-(4-propan-2-ylphenyl)-6-[4-(2-pyridinyl)-1-piperazinyl] pyrimidine-4,5-diamine" }, { 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-N-(4-propan-2-ylphenyl)-6-(4-pyridin-2-ylpiperazi n-1-yl)pyrimidine-4,5-diamine" }, { 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-N-(4-propan-2-ylphenyl)-6-(4-pyridin-2-ylpiperazin-1-yl) pyrimidine-4,5-diamine" }, { 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 "N4-(4-propan-2-ylphenyl)-6-(4-pyridin-2-ylpiperazin-1-yl)p yrimidine-4,5-diamine" }, { 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 "[5-amino-6-[4-(2-pyridyl)piperazino]pyrimidin-4-yl]-p-cume nyl-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/C22H27N7/c1-16(2)17-6-8-18(9-7-17)27-21-20(23)22( 26-15-25-21)29-13-11-28(12-14-29)19-5-3-4-10-24-19/h3-10,15-16H,11-14,23H2,1-2 H3,(H,25,26,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "VICDDCCBGRGZFN-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 { 38, 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 "389.23279389" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H27N7" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "389.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)C1=CC=C(C=C1)NC2=C(C(=NC=N2)N3CCN(CC3)C4=CC=CC=N4)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)C1=CC=C(C=C1)NC2=C(C(=NC=N2)N3CCN(CC3)C4=CC=CC=N4)N" }, { 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 { 832, 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 "389.23279389" } }, count { heavy-atom 29, 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 } } }