PC-Compounds ::= { { id { id cid 20923751 }, 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 }, element { cl, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 18, 20, 21, 21, 22, 23, 23, 25, 25, 26, 27, 27, 28, 28, 29, 30, 31, 31, 31 }, aid2 { 29, 15, 23, 16, 23, 19, 26, 31, 24, 9, 13, 17, 14, 19, 35, 11, 24, 25, 40, 20, 17, 41, 42, 19, 32, 33, 18, 21, 16, 18, 22, 20, 34, 24, 22, 36, 37, 38, 39, 26, 27, 28, 29, 43, 30, 44, 30, 45, 46, 47, 48 }, order { single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 2, 10, 0 }, { 14472, 10, -3 }, { 14472, 10, -3 }, { 100616, 10, -4 }, { 43511, 10, -4 }, { 53457, 10, -4 }, { 83296, 10, -4 }, { 109277, 10, -4 }, { 82251, 10, -4 }, { 51646, 10, -4 }, { 72469, 10, -4 }, { 72081, 10, -4 }, { 91956, 10, -4 }, { 117937, 10, -4 }, { 135258, 10, -4 }, { 135258, 10, -4 }, { 7416, 10, -3 }, { 126597, 10, -4 }, { 100616, 10, -4 }, { 67469, 10, -4 }, { 117937, 10, -4 }, { 126597, 10, -4 }, { 150556, 10, -4 }, { 57524, 10, -4 }, { 41701, 10, -4 }, { 37634, 10, -4 }, { 35823, 10, -4 }, { 27688, 10, -4 }, { 25878, 10, -4 }, { 2181, 10, -3 }, { 39444, 10, -4 }, { 95942, 10, -4 }, { 87971, 10, -4 }, { 126597, 10, -4 }, { 109277, 10, -4 }, { 112568, 10, -4 }, { 126597, 10, -4 }, { 155164, 10, -4 }, { 155164, 10, -4 }, { 54168, 10, -4 }, { 76689, 10, -4 }, { 66185, 10, -4 }, { 38345, 10, -4 }, { 25167, 10, -4 }, { 15644, 10, -4 }, { 45108, 10, -4 }, { 36922, 10, -4 }, { 3378, 10, -3 } }, y { { -21248, 10, -4 }, { 6298, 10, -4 }, { -9797, 10, -4 }, { -6749, 10, -4 }, { 11113, 10, -4 }, { 10067, 10, -4 }, { 3251, 10, -4 }, { 8251, 10, -4 }, { -6695, 10, -4 }, { -7158, 10, -4 }, { -8774, 10, -4 }, { 171, 10, -2 }, { 8251, 10, -4 }, { 3251, 10, -4 }, { 3251, 10, -4 }, { -6749, 10, -4 }, { 7318, 10, -4 }, { 8251, 10, -4 }, { 3251, 10, -4 }, { -113, 10, -4 }, { -6749, 10, -4 }, { -11749, 10, -4 }, { -1749, 10, -4 }, { 932, 10, -4 }, { -6113, 10, -4 }, { 3022, 10, -4 }, { -14203, 10, -4 }, { 4068, 10, -4 }, { -13158, 10, -4 }, { -4022, 10, -4 }, { 20248, 10, -4 }, { 13, 10, -1 }, { 13, 10, -1 }, { 14451, 10, -4 }, { 14451, 10, -4 }, { -9849, 10, -4 }, { -17949, 10, -4 }, { -5897, 10, -4 }, { 2398, 10, -4 }, { -12822, 10, -4 }, { 21248, 10, -4 }, { 19015, 10, -4 }, { -19867, 10, -4 }, { 9732, 10, -4 }, { -3374, 10, -4 }, { 2277, 10, -3 }, { 25912, 10, -4 }, { 17726, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 9, 11, 14, 14, 15, 15, 16, 17, 21, 25, 25, 26, 27, 28, 29 }, aid2 { 9, 17, 11, 20, 18, 21, 16, 18, 22, 20, 22, 26, 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 { 659, 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 3 }, { 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 '00000371E07BB8000400000000000000000000000001624000003060 0000000000004801D000001E0218000000080EC1962733FE92C80400AA0127727400820C0727B7 001CD801AFFEC89F662AC5F3BBB530AA76D41BDEE847B0500300006000020200500000C0000404 00A000000000000000'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 "5-amino-1-[2-(1,3-benzodioxol-5-ylamino)-2-oxo-ethyl]-N-(5 -chloro-2-methoxy-phenyl)triazole-4-carboxamide" }, { 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-amino-1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-N-(5- chloro-2-methoxyphenyl)-4-triazolecarboxamide" }, { 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-amino-1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-N< /I>-(5-chloro-2-methoxyphenyl)triazole-4-carboxamide" }, { 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-amino-1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-N-(5- chloro-2-methoxyphenyl)triazole-4-carboxamide" }, { 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-azanyl-1-[2-(1,3-benzodioxol-5-ylamino)-2-oxidanylidene- ethyl]-N-(5-chloranyl-2-methoxy-phenyl)-1,2,3-triazole-4-carboxamide" }, { 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-amino-1-[2-(1,3-benzodioxol-5-ylamino)-2-keto-ethyl]-N-( 5-chloro-2-methoxy-phenyl)triazole-4-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C19H17ClN6O5/c1-29-13-4-2-10(20)6-12(13)23-19(28) 17-18(21)26(25-24-17)8-16(27)22-11-3-5-14-15(7-11)31-9-30-14/h2-7H,8-9,21H2,1H 3,(H,22,27)(H,23,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "IOCIRQOTXHJOEC-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 { 25, 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 "444.0948954" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H17ClN6O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "444.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C(C=C1)Cl)NC(=O)C2=C(N(N=N2)CC(=O)NC3=CC4=C(C=C3) OCO4)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C(C=C1)Cl)NC(=O)C2=C(N(N=N2)CC(=O)NC3=CC4=C(C=C3) OCO4)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 { 143, 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 "444.0948954" } }, 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 } } }