PC-Compounds ::= { { id { id cid 1147071 }, 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 }, element { cl, o, o, o, n, n, c, c, c, 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, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 18, 19, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 26, 16, 17, 24, 7, 8, 11, 18, 24, 46, 9, 12, 10, 13, 10, 16, 17, 14, 15, 31, 32, 33, 34, 35, 36, 18, 37, 20, 38, 21, 22, 19, 20, 23, 39, 40, 41, 42, 43, 44, 45, 47, 48, 49, 25, 26, 27, 28, 29, 50, 30, 51, 30, 52, 53 }, order { single, double, double, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, conformers { { x { { 2866, 10, -3 }, { 84124, 10, -4 }, { 56491, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 71391, 10, -4 }, { 55211, 10, -4 }, { 68301, 10, -4 }, { 58301, 10, -4 }, { 63301, 10, -4 }, { 80902, 10, -4 }, { 457, 10, -2 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 74179, 10, -4 }, { 52423, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 70112, 10, -4 }, { 42478, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 78986, 10, -4 }, { 86799, 10, -4 }, { 82818, 10, -4 }, { 43785, 10, -4 }, { 39804, 10, -4 }, { 47616, 10, -4 }, { 49272, 10, -4 }, { 77331, 10, -4 }, { 77331, 10, -4 }, { 75776, 10, -4 }, { 6759, 10, -3 }, { 64448, 10, -4 }, { 4183, 10, -3 }, { 36312, 10, -4 }, { 43126, 10, -4 }, { 40611, 10, -4 }, { 57101, 10, -4 }, { 63301, 10, -4 }, { 69501, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 } }, y { { -16307, 10, -4 }, { 36126, 10, -4 }, { 46307, 10, -4 }, { -31307, 10, -4 }, { 13693, 10, -4 }, { -16307, 10, -4 }, { 19571, 10, -4 }, { 19571, 10, -4 }, { 29081, 10, -4 }, { 29081, 10, -4 }, { 3693, 10, -4 }, { 16481, 10, -4 }, { 16481, 10, -4 }, { -1307, 10, -4 }, { -1307, 10, -4 }, { 37172, 10, -4 }, { 37172, 10, -4 }, { -11307, 10, -4 }, { -16307, 10, -4 }, { -11307, 10, -4 }, { 46307, 10, -4 }, { 36126, 10, -4 }, { -26307, 10, -4 }, { -26307, 10, -4 }, { -31307, 10, -4 }, { -26307, 10, -4 }, { -41307, 10, -4 }, { -31307, 10, -4 }, { -46307, 10, -4 }, { -41307, 10, -4 }, { 10584, 10, -4 }, { 14565, 10, -4 }, { 22377, 10, -4 }, { 22377, 10, -4 }, { 14565, 10, -4 }, { 10584, 10, -4 }, { 1793, 10, -4 }, { 1793, 10, -4 }, { -14407, 10, -4 }, { 48829, 10, -4 }, { 51971, 10, -4 }, { 43785, 10, -4 }, { 42292, 10, -4 }, { 35478, 10, -4 }, { 2996, 10, -3 }, { -13207, 10, -4 }, { -26307, 10, -4 }, { -32507, 10, -4 }, { -26307, 10, -4 }, { -44407, 10, -4 }, { -28207, 10, -4 }, { -52507, 10, -4 }, { -44407, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 7, 8, 9, 11, 11, 14, 15, 18, 19, 25, 25, 26, 27, 28, 29 }, aid2 { 7, 8, 9, 10, 10, 14, 15, 18, 20, 19, 20, 26, 27, 28, 29, 30, 30 } } } } } }, 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 { 643, 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 3 }, { 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 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 "2021.10.14" }, value binary '00000371E07B30000400000000000000000000000001600000003060 0000000000000001D000001E02100000000C0E819E2032C093CC1000A803A57254008280202507 200898213066D808207AC1D7D1842188609400C8CDC71D88008E88000000040300001000000008 060000000000000000'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 "2-chloro-N-[5-(3,4-diacetyl-2,5-dimethyl-pyrrol-1-yl)-2-me thyl-phenyl]benzamide" }, { 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 "2-chloro-N-[5-(3,4-diacetyl-2,5-dimethyl-1-pyrrolyl)-2-met hylphenyl]benzamide" }, { 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 "2-chloro-N-[5-(3,4-diacetyl-2,5-dimethylpyrrol-1-yl )-2-methylphenyl]benzamide" }, { 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 "2-chloro-N-[5-(3,4-diacetyl-2,5-dimethylpyrrol-1-yl)-2-met hylphenyl]benzamide" }, { 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 "2-chloranyl-N-[5-(3,4-diethanoyl-2,5-dimethyl-pyrrol-1-yl) -2-methyl-phenyl]benzamide" }, { 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 "2-chloro-N-[5-(3,4-diacetyl-2,5-dimethyl-pyrrol-1-yl)-2-me thyl-phenyl]benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C24H23ClN2O3/c1-13-10-11-18(12-21(13)26-24(30)19- 8-6-7-9-20(19)25)27-14(2)22(16(4)28)23(15(27)3)17(5)29/h6-12H,1-5H3,(H,26,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ZIVLVLXZOKNOFW-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 { 43, 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 "422.1397203" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C24H23ClN2O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "422.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(C=C(C=C1)N2C(=C(C(=C2C)C(=O)C)C(=O)C)C)NC(=O)C3=CC=C C=C3Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(C=C(C=C1)N2C(=C(C(=C2C)C(=O)C)C(=O)C)C)NC(=O)C3=CC=C C=C3Cl" }, { 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 { 682, 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 "422.1397203" } }, count { heavy-atom 30, 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 } } }