PC-Compounds ::= { { id { id cid 24980576 }, 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 }, element { o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 17, 18, 18, 19, 19, 19, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 16, 20, 9, 23, 24, 7, 16, 28, 14, 20, 42, 7, 8, 15, 12, 13, 19, 11, 18, 11, 20, 21, 27, 17, 29, 17, 30, 16, 31, 32, 33, 34, 35, 36, 22, 37, 38, 39, 40, 22, 41, 43, 25, 44, 26, 45, 26, 46, 47 }, order { double, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 54641, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 80052, 10, -4 }, { 63871, 10, -4 }, { 76962, 10, -4 }, { 66962, 10, -4 }, { 57932, 10, -4 }, { 31951, 10, -4 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 5135, 10, -3 }, { 85991, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 71962, 10, -4 }, { 6001, 10, -3 }, { 85991, 10, -4 }, { 85948, 10, -4 }, { 57975, 10, -4 }, { 80606, 10, -4 }, { 63317, 10, -4 } }, y { { -22694, 10, -4 }, { 12306, 10, -4 }, { 37306, 10, -4 }, { -22694, 10, -4 }, { -2694, 10, -4 }, { -37694, 10, -4 }, { -32694, 10, -4 }, { -47694, 10, -4 }, { 27306, 10, -4 }, { 12306, 10, -4 }, { 22306, 10, -4 }, { -37694, 10, -4 }, { -52694, 10, -4 }, { -7694, 10, -4 }, { -32694, 10, -4 }, { -17694, 10, -4 }, { -47694, 10, -4 }, { 22306, 10, -4 }, { -52694, 10, -4 }, { 7306, 10, -4 }, { 7306, 10, -4 }, { 12306, 10, -4 }, { 43184, 10, -4 }, { 43184, 10, -4 }, { 52694, 10, -4 }, { 52694, 10, -4 }, { 25406, 10, -4 }, { -19594, 10, -4 }, { -34594, 10, -4 }, { -58894, 10, -4 }, { -1868, 10, -4 }, { -8771, 10, -4 }, { -27325, 10, -4 }, { -29594, 10, -4 }, { -38064, 10, -4 }, { -50794, 10, -4 }, { 25406, 10, -4 }, { -47325, 10, -4 }, { -55794, 10, -4 }, { -58064, 10, -4 }, { 1106, 10, -4 }, { -5794, 10, -4 }, { 9206, 10, -4 }, { 41268, 10, -4 }, { 41268, 10, -4 }, { 5771, 10, -3 }, { 5771, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 6, 6, 7, 8, 9, 9, 10, 10, 12, 13, 18, 21, 23, 24, 25 }, aid2 { 23, 24, 7, 8, 12, 13, 11, 18, 11, 21, 17, 17, 22, 22, 25, 26, 26 } } } } } }, 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 { 49, 10, 1 } }, { 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 2 }, { 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 5 }, { 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 '00000371E07B30000000000000000000000000000001600000003060 0000000000000001D000001E00100000000C08C19A043EC093CC1000A802357754008280203502 2008D8A1B864D80860F2C095B1942108609600C8C9871C88808E80000040001200000000008000 240000000000000000'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-[2-(2,3-dimethylanilino)-2-oxo-ethyl]-3-pyrrol-1-yl-benz amide" }, { 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-[2-(2,3-dimethylanilino)-2-oxoethyl]-3-(1-pyrrolyl)benza mide" }, { 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-[2-(2,3-dimethylanilino)-2-oxoethyl]-3-pyrrol-1-y lbenzamide" }, { 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-[2-(2,3-dimethylanilino)-2-oxoethyl]-3-pyrrol-1-ylbenzam ide" }, { 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-[2-[(2,3-dimethylphenyl)amino]-2-oxidanylidene-ethyl]-3- pyrrol-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-[2-(2,3-dimethylanilino)-2-keto-ethyl]-3-pyrrol-1-yl-ben zamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H21N3O2/c1-15-7-5-10-19(16(15)2)23-20(25)14-22 -21(26)17-8-6-9-18(13-17)24-11-3-4-12-24/h3-13H,14H2,1-2H3,(H,22,26)(H,23,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "IZOTWPLGKFSDLX-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 { 32, 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 "347.16337692" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H21N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "347.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C(=CC=C1)NC(=O)CNC(=O)C2=CC(=CC=C2)N3C=CC=C3)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C(=CC=C1)NC(=O)CNC(=O)C2=CC(=CC=C2)N3C=CC=C3)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 { 631, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "347.16337692" } }, count { heavy-atom 26, 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 } } }