PC-Compounds ::= { { id { id cid 24818119 }, 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 }, element { s, o, 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, 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 }, charge { { aid 5, value -1 }, { aid 10, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 4, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 23, 23, 23, 24, 25, 25, 26, 26, 27, 27, 29, 29, 30, 31, 32 }, aid2 { 2, 3, 7, 13, 24, 10, 10, 14, 15, 18, 24, 49, 11, 26, 31, 28, 32, 31, 32, 16, 17, 20, 33, 34, 21, 35, 36, 19, 23, 18, 37, 22, 22, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 25, 27, 29, 28, 30, 28, 50, 30, 51, 52, 53, 54 }, order { double, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, 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, 54 }, conformers { { x { { 45981, 10, -4 }, { 40981, 10, -4 }, { 50981, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 62731, 10, -4 }, { 49641, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 46551, 10, -4 }, { 59641, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 49272, 10, -4 }, { 77331, 10, -4 }, { 2556, 10, -3 }, { 23291, 10, -4 }, { 3176, 10, -3 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 77331, 10, -4 }, { 57101, 10, -4 }, { 63301, 10, -4 }, { 69501, 10, -4 }, { 68671, 10, -4 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 40654, 10, -4 }, { 63285, 10, -4 } }, y { { -35194, 10, -4 }, { -26534, 10, -4 }, { -43854, 10, -4 }, { -5194, 10, -4 }, { 24806, 10, -4 }, { 39806, 10, -4 }, { -40194, 10, -4 }, { -5194, 10, -4 }, { 39806, 10, -4 }, { 29806, 10, -4 }, { 45684, 10, -4 }, { 55194, 10, -4 }, { -30194, 10, -4 }, { -50194, 10, -4 }, { -35194, 10, -4 }, { -35194, 10, -4 }, { -20194, 10, -4 }, { -15194, 10, -4 }, { -30194, 10, -4 }, { -55194, 10, -4 }, { -40194, 10, -4 }, { -20194, 10, -4 }, { -45194, 10, -4 }, { -194, 10, -4 }, { 9806, 10, -4 }, { 29806, 10, -4 }, { 14806, 10, -4 }, { 24806, 10, -4 }, { 14806, 10, -4 }, { 24806, 10, -4 }, { 45684, 10, -4 }, { 55194, 10, -4 }, { -5602, 10, -3 }, { -49118, 10, -4 }, { -30445, 10, -4 }, { -30445, 10, -4 }, { -17094, 10, -4 }, { -33294, 10, -4 }, { -49825, 10, -4 }, { -58294, 10, -4 }, { -60564, 10, -4 }, { -34825, 10, -4 }, { -43294, 10, -4 }, { -45564, 10, -4 }, { -17094, 10, -4 }, { -45194, 10, -4 }, { -51394, 10, -4 }, { -45194, 10, -4 }, { -2094, 10, -4 }, { 11706, 10, -4 }, { 11706, 10, -4 }, { 27906, 10, -4 }, { 43768, 10, -4 }, { 6021, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 11, 12, 12, 13, 13, 16, 17, 18, 19, 25, 25, 26, 26, 27, 29 }, aid2 { 11, 31, 32, 31, 32, 16, 17, 19, 18, 22, 22, 27, 29, 28, 30, 28, 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 { 765, 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 8 }, { 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 1 }, { 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 7 }, { 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 '00000371E07BB8004000000000000000000000000001600000003060 0000000000000001D000001E041C4000000C08C1D80437D186D85002AB0225537770D2043B3582 803DC8190874CA886832C09D9194210C689482C8C9A71C89009E08000040200400201000008040 080040000000000000'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-[3-(diethylsulfamoyl)-4-methyl-phenyl]-3-nitro-4-(1,2,4- triazol-1-yl)benzamide" }, { 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-[3-(diethylsulfamoyl)-4-methylphenyl]-3-nitro-4-(1,2,4-t riazol-1-yl)benzamide" }, { 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-[3-(diethylsulfamoyl)-4-methylphenyl]-3-nitro-4-( 1,2,4-triazol-1-yl)benzamide" }, { 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-[3-(diethylsulfamoyl)-4-methylphenyl]-3-nitro-4-(1,2,4-t riazol-1-yl)benzamide" }, { 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-[3-(diethylsulfamoyl)-4-methyl-phenyl]-3-nitro-4-(1,2,4- triazol-1-yl)benzamide" }, { 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-[3-(diethylsulfamoyl)-4-methyl-phenyl]-3-nitro-4-(1,2,4- triazol-1-yl)benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H22N6O5S/c1-4-24(5-2)32(30,31)19-11-16(8-6-14( 19)3)23-20(27)15-7-9-17(18(10-15)26(28)29)25-13-21-12-22-25/h6-13H,4-5H2,1-3H3 ,(H,23,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "OXICZWYGYDPQED-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 "458.13723900" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H22N6O5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "458.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN(CC)S(=O)(=O)C1=C(C=CC(=C1)NC(=O)C2=CC(=C(C=C2)N3C=NC=N 3)[N+](=O)[O-])C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN(CC)S(=O)(=O)C1=C(C=CC(=C1)NC(=O)C2=CC(=C(C=C2)N3C=NC=N 3)[N+](=O)[O-])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 { 151, 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 "458.13723900" } }, count { heavy-atom 32, 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 } } }