PC-Compounds ::= { { id { id cid 72671559 }, 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, 3, 4, 4, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 20, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29, 29, 29 }, aid2 { 4, 8, 32, 5, 8, 33, 14, 23, 47, 5, 48, 49, 21, 23, 21, 28, 10, 30, 11, 17, 18, 31, 15, 16, 12, 22, 21, 24, 14, 19, 20, 34, 35, 19, 36, 20, 37, 38, 39, 40, 41, 42, 43, 44, 45, 26, 46, 25, 27, 50, 28, 29, 27, 51, 52, 53, 54, 55, 56 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, 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 { { 40948, 10, -4 }, { 32857, 10, -4 }, { 76634, 10, -4 }, { 31166, 10, -4 }, { 26166, 10, -4 }, { 93954, 10, -4 }, { 102615, 10, -4 }, { 41993, 10, -4 }, { 102615, 10, -4 }, { 50653, 10, -4 }, { 111275, 10, -4 }, { 111275, 10, -4 }, { 67974, 10, -4 }, { 76634, 10, -4 }, { 50653, 10, -4 }, { 59313, 10, -4 }, { 102615, 10, -4 }, { 93954, 10, -4 }, { 59313, 10, -4 }, { 67974, 10, -4 }, { 102615, 10, -4 }, { 119935, 10, -4 }, { 85294, 10, -4 }, { 119935, 10, -4 }, { 85294, 10, -4 }, { 128595, 10, -4 }, { 128595, 10, -4 }, { 93954, 10, -4 }, { 76634, 10, -4 }, { 41668, 10, -4 }, { 107984, 10, -4 }, { 45555, 10, -4 }, { 31568, 10, -4 }, { 78754, 10, -4 }, { 8274, 10, -3 }, { 45284, 10, -4 }, { 59313, 10, -4 }, { 96415, 10, -4 }, { 102615, 10, -4 }, { 108815, 10, -4 }, { 97054, 10, -4 }, { 88585, 10, -4 }, { 90854, 10, -4 }, { 59313, 10, -4 }, { 73343, 10, -4 }, { 119935, 10, -4 }, { 71264, 10, -4 }, { 28644, 10, -4 }, { 2, 10, 0 }, { 119935, 10, -4 }, { 133965, 10, -4 }, { 133965, 10, -4 }, { 93954, 10, -4 }, { 79734, 10, -4 }, { 71264, 10, -4 }, { 73534, 10, -4 } }, y { { -26101, 10, -4 }, { -12088, 10, -4 }, { 13844, 10, -4 }, { -2818, 10, -3 }, { -1952, 10, -3 }, { 13844, 10, -4 }, { 28844, 10, -4 }, { -16156, 10, -4 }, { -1156, 10, -4 }, { -11156, 10, -4 }, { 3844, 10, -4 }, { 13844, 10, -4 }, { -1156, 10, -4 }, { 3844, 10, -4 }, { -1156, 10, -4 }, { -16156, 10, -4 }, { -11156, 10, -4 }, { 3844, 10, -4 }, { 3844, 10, -4 }, { -11156, 10, -4 }, { 18844, 10, -4 }, { -1156, 10, -4 }, { 18844, 10, -4 }, { 18844, 10, -4 }, { 28844, 10, -4 }, { 3844, 10, -4 }, { 13844, 10, -4 }, { 33844, 10, -4 }, { 33844, 10, -4 }, { -9964, 10, -4 }, { -4256, 10, -4 }, { -3025, 10, -3 }, { -6024, 10, -4 }, { -1982, 10, -4 }, { 4921, 10, -4 }, { 1944, 10, -4 }, { -22356, 10, -4 }, { -11156, 10, -4 }, { -17356, 10, -4 }, { -11156, 10, -4 }, { 9214, 10, -4 }, { 6944, 10, -4 }, { -1525, 10, -4 }, { 10044, 10, -4 }, { -14256, 10, -4 }, { -7356, 10, -4 }, { 16944, 10, -4 }, { -33844, 10, -4 }, { -18872, 10, -4 }, { 25044, 10, -4 }, { 744, 10, -4 }, { 16944, 10, -4 }, { 40044, 10, -4 }, { 39214, 10, -4 }, { 36944, 10, -4 }, { 28475, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 10, 10, 11, 11, 12, 13, 13, 15, 16, 22, 23, 24, 25, 26 }, aid2 { 21, 23, 21, 28, 15, 16, 12, 22, 24, 19, 20, 19, 20, 26, 25, 27, 28, 27 } } } } } }, 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 { 488, 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 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 5 }, { 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 6 }, { 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 '00000371E07B80000000000000000000000000000001600000003C60 8000000000000001D000001C00180000000D00C11B043FB096EA1000A002326764008280293100 A21DF8A02844988828A2C0D951842408788002C888271080C00EC0000000001000008000000000 200000000000000000'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 "2-(2-isopropylphenyl)-5-methyl-N-[[4-(tetrazolidin-5-yl)ph enyl]methyl]pyrimidin-4-amine" }, { 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 "5-methyl-2-(2-propan-2-ylphenyl)-N-[[4-(5-tetrazolidinyl)p henyl]methyl]-4-pyrimidinamine" }, { 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 "5-methyl-2-(2-propan-2-ylphenyl)-N-[[4-(tetrazolidi n-5-yl)phenyl]methyl]pyrimidin-4-amine" }, { 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 "5-methyl-2-(2-propan-2-ylphenyl)-N-[[4-(tetrazolidin-5-yl) phenyl]methyl]pyrimidin-4-amine" }, { 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 "5-methyl-2-(2-propan-2-ylphenyl)-N-[[4-(1,2,3,4-tetrazolid in-5-yl)phenyl]methyl]pyrimidin-4-amine" }, { 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 "(5-methyl-2-o-cumenyl-pyrimidin-4-yl)-[4-(tetrazolidin-5-y l)benzyl]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/C22H27N7/c1-14(2)18-6-4-5-7-19(18)22-23-12-15(3)2 0(25-22)24-13-16-8-10-17(11-9-16)21-26-28-29-27-21/h4-12,14,21,26-29H,13H2,1-3 H3,(H,23,24,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "VGNXNHMMPAAUSQ-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 { 37, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "389.23279389" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H27N7" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "389.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CN=C(N=C1NCC2=CC=C(C=C2)C3NNNN3)C4=CC=CC=C4C(C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CN=C(N=C1NCC2=CC=C(C=C2)C3NNNN3)C4=CC=CC=C4C(C)C" }, { 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 { 859, 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 "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 } } }