PC-Compounds ::= { { id { id cid 2201551 }, 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 }, element { o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 11, 13, 14, 14, 15, 15, 17, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23 }, aid2 { 12, 16, 5, 7, 12, 10, 16, 30, 6, 13, 13, 19, 12, 14, 15, 11, 16, 24, 25, 17, 18, 21, 26, 27, 20, 17, 28, 18, 29, 31, 32, 22, 33, 23, 34, 35, 36, 37, 23, 38, 39 }, order { double, double, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 43211, 10, -4 }, { 85458, 10, -4 }, { 46783, 10, -4 }, { 8903, 10, -3 }, { 52619, 10, -4 }, { 46783, 10, -4 }, { 3732, 10, -3 }, { 59674, 10, -4 }, { 101921, 10, -4 }, { 79244, 10, -4 }, { 105028, 10, -4 }, { 49889, 10, -4 }, { 3732, 10, -3 }, { 62781, 10, -4 }, { 66353, 10, -4 }, { 92136, 10, -4 }, { 72566, 10, -4 }, { 76138, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 114813, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 102127, 10, -4 }, { 108059, 10, -4 }, { 104822, 10, -4 }, { 9889, 10, -3 }, { 5864, 10, -3 }, { 64427, 10, -4 }, { 9317, 10, -3 }, { 74492, 10, -4 }, { 80279, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 116091, 10, -4 }, { 12088, 10, -3 }, { 113534, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { 5528, 10, -4 }, { 23282, 10, -4 }, { -11421, 10, -4 }, { 6333, 10, -4 }, { -19468, 10, -4 }, { -27515, 10, -4 }, { -14468, 10, -4 }, { 147, 10, -4 }, { 17901, 10, -4 }, { 4271, 10, -4 }, { 27406, 10, -4 }, { -1916, 10, -4 }, { -24468, 10, -4 }, { 9652, 10, -4 }, { -7296, 10, -4 }, { 15838, 10, -4 }, { 11714, 10, -4 }, { -5234, 10, -4 }, { -9468, 10, -4 }, { -29468, 10, -4 }, { 29468, 10, -4 }, { -14468, 10, -4 }, { -24468, 10, -4 }, { 11704, 10, -4 }, { 17027, 10, -4 }, { 33602, 10, -4 }, { 28279, 10, -4 }, { 14267, 10, -4 }, { -1319, 10, -3 }, { 1719, 10, -4 }, { 17607, 10, -4 }, { -9849, 10, -4 }, { -3268, 10, -4 }, { -35668, 10, -4 }, { 23401, 10, -4 }, { 30747, 10, -4 }, { 35535, 10, -4 }, { -11368, 10, -4 }, { -27568, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 5, 6, 7, 7, 8, 8, 10, 10, 13, 14, 15, 19, 20, 22 }, aid2 { 5, 7, 6, 13, 13, 19, 14, 15, 17, 18, 20, 17, 18, 22, 23, 23 } } } } } }, 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 { 434, 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 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 1 }, { 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 4 }, { 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 '00000371E07BB0000000000000000000000000000001600000003060 0000000000005801F400001E00180000000C08819E0032C0B2C80000AA03257254008204042512 001A98213074D80860B2C09591942108609400C8C9871889009E08000000000000201000000000 000040000000000000'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 "N-[4-(benzotriazole-1-carbonyl)phenyl]butanamide" }, { 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 "N-[4-[1-benzotriazolyl(oxo)methyl]phenyl]butanamide" }, { 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 "N-[4-(benzotriazole-1-carbonyl)phenyl]butanamide" }, { 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 "N-[4-(benzotriazole-1-carbonyl)phenyl]butanamide" }, { 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 "N-[4-(benzotriazol-1-ylcarbonyl)phenyl]butanamide" }, { 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 "N-[4-(benzotriazole-1-carbonyl)phenyl]butyramide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C17H16N4O2/c1-2-5-16(22)18-13-10-8-12(9-11-13)17( 23)21-15-7-4-3-6-14(15)19-20-21/h3-4,6-11H,2,5H2,1H3,(H,18,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "VUWARVVMIAAMOY-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 { 27, 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 "308.12732577" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C17H16N4O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "308.33" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCC(=O)NC1=CC=C(C=C1)C(=O)N2C3=CC=CC=C3N=N2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCC(=O)NC1=CC=C(C=C1)C(=O)N2C3=CC=CC=C3N=N2" }, { 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 { 769, 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 "308.12732577" } }, count { heavy-atom 23, 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 } } }