PC-Compounds ::= { { id { id cid 24979502 }, 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 }, element { cl, o, o, o, o, n, n, n, n, n, n, 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 }, charge { { aid 3, value -1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 10, 11, 11, 12, 12, 13, 14, 14, 14, 15, 16, 16, 17, 19, 20, 20, 20, 22, 22, 23, 23, 24, 25, 25, 26, 26 }, aid2 { 27, 18, 8, 8, 21, 10, 12, 19, 9, 18, 31, 13, 21, 33, 24, 19, 24, 13, 16, 15, 15, 17, 18, 28, 17, 29, 30, 32, 21, 22, 23, 25, 34, 26, 35, 36, 27, 37, 27, 38 }, order { single, double, single, double, double, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, double, 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 }, conformers { { x { { 63301, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 54071, 10, -4 }, { 40981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 37891, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 50981, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 31994, 10, -4 }, { 49272, 10, -4 }, { 49272, 10, -4 }, { 77331, 10, -4 }, { 54625, 10, -4 }, { 49272, 10, -4 }, { 77331, 10, -4 } }, y { { -57694, 10, -4 }, { -2694, 10, -4 }, { 27306, 10, -4 }, { 42306, 10, -4 }, { -12694, 10, -4 }, { 42306, 10, -4 }, { -2694, 10, -4 }, { 32306, 10, -4 }, { -12694, 10, -4 }, { 48184, 10, -4 }, { 57694, 10, -4 }, { 32306, 10, -4 }, { 27306, 10, -4 }, { 12306, 10, -4 }, { 17306, 10, -4 }, { 27306, 10, -4 }, { 17306, 10, -4 }, { 2306, 10, -4 }, { 48184, 10, -4 }, { -27694, 10, -4 }, { -17694, 10, -4 }, { -32694, 10, -4 }, { -32694, 10, -4 }, { 57694, 10, -4 }, { -42694, 10, -4 }, { -42694, 10, -4 }, { -47694, 10, -4 }, { 14206, 10, -4 }, { 30406, 10, -4 }, { 14206, 10, -4 }, { 406, 10, -4 }, { 46268, 10, -4 }, { -15794, 10, -4 }, { -29594, 10, -4 }, { -29594, 10, -4 }, { 6271, 10, -3 }, { -45794, 10, -4 }, { -45794, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 10, 11, 11, 12, 12, 13, 14, 14, 16, 20, 20, 22, 23, 25, 26 }, aid2 { 10, 19, 24, 19, 24, 13, 16, 15, 15, 17, 17, 22, 23, 25, 26, 27, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 566, 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 6 }, { 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 '00000371C07BB8000400000000000000000000000001600000003060 0000000000000001D000001E021C0000000C0A81982435D0867A5000AB022553770092042B3587 823FE8010876CA886832C19F9194210868808248C9A71C89009E0C000040000000201800008000 000040000000000000'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 "N '-(4-chlorobenzoyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide" }, { 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 "N '-[(4-chlorophenyl)-oxomethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide" }, { 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 "N'-(4-chlorobenzoyl)-3-nitro-4-(1,2,4-triazol- 1-yl)benzohydrazide" }, { 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 "N '-(4-chlorobenzoyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide" }, { 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 "N '-(4-chlorophenyl)carbonyl-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide" }, { 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 "N '-(4-chlorobenzoyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C16H11ClN6O4/c17-12-4-1-10(2-5-12)15(24)20-21-16( 25)11-3-6-13(14(7-11)23(26)27)22-9-18-8-19-22/h1-9H,(H,20,24)(H,21,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "PNUXCCCHZIBTBL-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 { 26, 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 "386.0530305" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C16H11ClN6O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "386.75" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC(=CC=C1C(=O)NNC(=O)C2=CC(=C(C=C2)N3C=NC=N3)[N+](=O)[O -])Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC(=CC=C1C(=O)NNC(=O)C2=CC(=C(C=C2)N3C=NC=N3)[N+](=O)[O -])Cl" }, { 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 { 135, 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 "386.0530305" } }, count { heavy-atom 27, 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 } } }