PC-Compounds ::= { { id { id cid 68531486 }, 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 }, element { i, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18 }, aid2 { 10, 9, 12, 11, 12, 12, 13, 24, 11, 25, 26, 7, 8, 9, 19, 8, 20, 21, 22, 23, 10, 11, 14, 15, 16, 27, 17, 28, 18, 29, 18, 30, 31 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 3, 10, 0 }, { 4732, 10, -3 }, { 55981, 10, -4 }, { 64641, 10, -4 }, { 4732, 10, -3 }, { 3, 10, 0 }, { 2, 10, 0 }, { 25, 10, -1 }, { 3866, 10, -3 }, { 3866, 10, -3 }, { 4732, 10, -3 }, { 55981, 10, -4 }, { 73301, 10, -4 }, { 81962, 10, -4 }, { 73301, 10, -4 }, { 90622, 10, -4 }, { 81962, 10, -4 }, { 90622, 10, -4 }, { 28395, 10, -4 }, { 18923, 10, -4 }, { 14174, 10, -4 }, { 2025, 10, -3 }, { 2975, 10, -3 }, { 64641, 10, -4 }, { 5269, 10, -3 }, { 41951, 10, -4 }, { 81962, 10, -4 }, { 67932, 10, -4 }, { 95991, 10, -4 }, { 81962, 10, -4 }, { 95991, 10, -4 } }, y { { 778, 10, -3 }, { -1222, 10, -3 }, { 278, 10, -3 }, { -1222, 10, -3 }, { 1778, 10, -3 }, { -1222, 10, -3 }, { -1222, 10, -3 }, { -2088, 10, -3 }, { -722, 10, -3 }, { 278, 10, -3 }, { 778, 10, -3 }, { -722, 10, -3 }, { -722, 10, -3 }, { -1222, 10, -3 }, { 278, 10, -3 }, { -722, 10, -3 }, { 778, 10, -3 }, { 278, 10, -3 }, { -6231, 10, -4 }, { -6114, 10, -4 }, { -1434, 10, -3 }, { -24865, 10, -4 }, { -24865, 10, -4 }, { -1842, 10, -3 }, { 2088, 10, -3 }, { 2088, 10, -3 }, { -1842, 10, -3 }, { 588, 10, -3 }, { -1032, 10, -3 }, { 1398, 10, -3 }, { 588, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 3, 3, 9, 10, 13, 13, 14, 15, 16, 17 }, aid2 { 9, 12, 11, 12, 10, 11, 14, 15, 16, 17, 18, 18 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 278, 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 "2021.05.07" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, value ival 3 }, { 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 "2021.05.07" }, value binary '00000371C07380000002000000000000000018000000000000003C40 0000000000000001C000001C00300000000D0883160031F096C81000A001266264008280292102 A0099820306498882822C0D9D184240868900248C8271000000C00000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "6-cyclopropyl-5-iodo-N2-phenyl-pyrimidine-2,4-diamine" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "6-cyclopropyl-5-iodo-N2-phenylpyrimidine-2,4-diamine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "6-cyclopropyl-5-iodo-2-N-phenylpyrimidine-2,4-diami ne" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "6-cyclopropyl-5-iodo-2-N-phenylpyrimidine-2,4-diamine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "6-cyclopropyl-5-iodanyl-N2-phenyl-pyrimidine-2,4-diamine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(4-amino-6-cyclopropyl-5-iodo-pyrimidin-2-yl)-phenyl-amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C13H13IN4/c14-10-11(8-6-7-8)17-13(18-12(10)15)16- 9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H3,15,16,17,18)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "OUVFXYPIJKGSGY-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 3, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "352.01849" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C13H13IN4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "352.17" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CC1C2=C(C(=NC(=N2)NC3=CC=CC=C3)N)I" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CC1C2=C(C(=NC(=N2)NC3=CC=CC=C3)N)I" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 638, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "352.01849" } }, count { heavy-atom 18, 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 } } }