PC-Compounds ::= { { id { id cid 67751600 }, 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 }, element { n, 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, 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, 3, 3, 4, 4, 5, 5, 6, 6, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 16, 17, 17, 18, 20, 20, 21, 22, 22, 22, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30 }, aid2 { 12, 21, 43, 19, 21, 19, 27, 6, 23, 7, 23, 7, 53, 31, 12, 15, 17, 11, 16, 32, 33, 19, 34, 35, 36, 37, 14, 18, 20, 15, 23, 38, 22, 39, 40, 18, 41, 42, 25, 26, 24, 44, 45, 46, 27, 31, 28, 47, 29, 48, 49, 30, 50, 30, 51, 52 }, order { single, single, single, single, double, double, single, single, double, double, single, single, single, triple, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, double, single, 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, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, conformers { { x { { 71962, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 62731, 10, -4 }, { 46551, 10, -4 }, { 59641, 10, -4 }, { 49641, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 115263, 10, -4 }, { 106603, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 123923, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 97942, 10, -4 }, { 3732, 10, -3 }, { 80622, 10, -4 }, { 132583, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 89282, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 71962, 10, -4 }, { 111278, 10, -4 }, { 119248, 10, -4 }, { 110588, 10, -4 }, { 102617, 10, -4 }, { 78067, 10, -4 }, { 74082, 10, -4 }, { 68671, 10, -4 }, { 127908, 10, -4 }, { 119938, 10, -4 }, { 54641, 10, -4 }, { 40611, 10, -4 }, { 66592, 10, -4 }, { 129483, 10, -4 }, { 137953, 10, -4 }, { 135683, 10, -4 }, { 2866, 10, -3 }, { 4269, 10, -3 }, { 89282, 10, -4 }, { 14631, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 63285, 10, -4 } }, y { { -17702, 10, -4 }, { -17702, 10, -4 }, { -32702, 10, -4 }, { 28176, 10, -4 }, { 28176, 10, -4 }, { 37686, 10, -4 }, { 37686, 10, -4 }, { -42702, 10, -4 }, { -2702, 10, -4 }, { -22702, 10, -4 }, { -17702, 10, -4 }, { -7702, 10, -4 }, { 7298, 10, -4 }, { 12298, 10, -4 }, { 7298, 10, -4 }, { -17702, 10, -4 }, { -7702, 10, -4 }, { -2702, 10, -4 }, { -22702, 10, -4 }, { 12298, 10, -4 }, { -22702, 10, -4 }, { -22702, 10, -4 }, { 22298, 10, -4 }, { -32702, 10, -4 }, { 7298, 10, -4 }, { 22298, 10, -4 }, { -37702, 10, -4 }, { 12298, 10, -4 }, { 27298, 10, -4 }, { 22298, 10, -4 }, { -37702, 10, -4 }, { -27452, 10, -4 }, { -27452, 10, -4 }, { -12953, 10, -4 }, { -12953, 10, -4 }, { -8779, 10, -4 }, { -1876, 10, -4 }, { 10398, 10, -4 }, { -12953, 10, -4 }, { -12953, 10, -4 }, { -13902, 10, -4 }, { -5802, 10, -4 }, { -20802, 10, -4 }, { -28072, 10, -4 }, { -25802, 10, -4 }, { -17333, 10, -4 }, { 1098, 10, -4 }, { 25398, 10, -4 }, { -43902, 10, -4 }, { 9198, 10, -4 }, { 33498, 10, -4 }, { 25398, 10, -4 }, { 42702, 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 }, aid1 { 2, 2, 3, 3, 4, 4, 5, 5, 6, 9, 9, 13, 13, 14, 17, 20, 20, 21, 24, 25, 26, 28, 29 }, aid2 { 19, 21, 19, 27, 6, 23, 7, 23, 7, 15, 17, 14, 18, 15, 18, 25, 26, 24, 27, 28, 29, 30, 30 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 585, 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 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 8 }, { 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 '00000371E07BC0000000000000000000000000000001600000003C60 8000000000000001F400001C00180000000C00C11B043FB096CA1000B20632676400A2802B3100 A01DF8A038449888A8A2C0D951842408688002C888271080C00EC0000200001000008000040000 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-butyl-4-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methylamin o]pyrimidine-5-carbonitrile" }, { 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 "2-butyl-4-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methylamin o]-5-pyrimidinecarbonitrile" }, { 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 "2-butyl-4-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]met hylamino]pyrimidine-5-carbonitrile" }, { 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 "2-butyl-4-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methylamin o]pyrimidine-5-carbonitrile" }, { 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 "2-butyl-4-[[4-phenyl-3-(2H-1,2,3,4-tetrazol-5-yl)phenyl]me thylamino]pyrimidine-5-carbonitrile" }, { 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 "2-butyl-4-[[4-phenyl-3-(2H-tetrazol-5-yl)benzyl]amino]pyri midine-5-carbonitrile" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H22N8/c1-2-3-9-21-25-15-18(13-24)22(27-21)26-1 4-16-10-11-19(17-7-5-4-6-8-17)20(12-16)23-28-30-31-29-23/h4-8,10-12,15H,2-3,9, 14H2,1H3,(H,25,26,27)(H,28,29,30,31)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "HXJDGXBVGFYPAD-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 { 49, 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 "410.19674274" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H22N8" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "410.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCC1=NC=C(C(=N1)NCC2=CC(=C(C=C2)C3=CC=CC=C3)C4=NNN=N4)C#N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCC1=NC=C(C(=N1)NCC2=CC(=C(C=C2)C3=CC=CC=C3)C4=NNN=N4)C#N" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 116, 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 "410.19674274" } }, count { heavy-atom 31, 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 } } }