PC-Compounds ::= { { id { id cid 60160275 }, 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 }, element { cl, cl, s, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28 }, aid2 { 26, 29, 14, 17, 15, 9, 10, 13, 11, 12, 14, 14, 16, 15, 19, 40, 11, 30, 31, 12, 32, 33, 34, 35, 36, 37, 15, 38, 39, 17, 18, 41, 20, 21, 22, 23, 24, 42, 25, 43, 26, 44, 27, 45, 28, 46, 28, 47, 29, 29, 48, 49 }, order { single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { 2, 10, 0 }, { 3732, 10, -3 }, { 89757, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 81667, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 91448, 10, -4 }, { 96448, 10, -4 }, { 95516, 10, -4 }, { 3732, 10, -3 }, { 105461, 10, -4 }, { 89638, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 109528, 10, -4 }, { 93705, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 103651, 10, -4 }, { 3732, 10, -3 }, { 59316, 10, -4 }, { 67287, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 74082, 10, -4 }, { 78067, 10, -4 }, { 67287, 10, -4 }, { 59316, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 31951, 10, -4 }, { 102615, 10, -4 }, { 109105, 10, -4 }, { 83472, 10, -4 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 115695, 10, -4 }, { 90061, 10, -4 }, { 5135, 10, -3 }, { 106172, 10, -4 } }, y { { -47215, 10, -4 }, { -57215, 10, -4 }, { 13717, 10, -4 }, { -17215, 10, -4 }, { 2785, 10, -4 }, { 12785, 10, -4 }, { 2773, 10, -3 }, { -17215, 10, -4 }, { -2215, 10, -4 }, { 12785, 10, -4 }, { 2785, 10, -4 }, { 17785, 10, -4 }, { -2215, 10, -4 }, { 17785, 10, -4 }, { -12215, 10, -4 }, { 29809, 10, -4 }, { 21149, 10, -4 }, { 38944, 10, -4 }, { -27215, 10, -4 }, { 3999, 10, -3 }, { 47035, 10, -4 }, { -32215, 10, -4 }, { -32215, 10, -4 }, { 49125, 10, -4 }, { 5617, 10, -3 }, { -42215, 10, -4 }, { -42215, 10, -4 }, { 57215, 10, -4 }, { -47215, 10, -4 }, { -6965, 10, -4 }, { -6965, 10, -4 }, { 18611, 10, -4 }, { 11708, 10, -4 }, { -3041, 10, -4 }, { 3861, 10, -4 }, { 22534, 10, -4 }, { 22534, 10, -4 }, { 3611, 10, -4 }, { -3292, 10, -4 }, { -14115, 10, -4 }, { 20501, 10, -4 }, { 34974, 10, -4 }, { 46386, 10, -4 }, { -29115, 10, -4 }, { -29115, 10, -4 }, { 49773, 10, -4 }, { 61186, 10, -4 }, { -45315, 10, -4 }, { 62879, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 7, 7, 16, 18, 18, 19, 19, 20, 21, 22, 23, 24, 25, 26, 27 }, aid2 { 14, 17, 14, 16, 17, 20, 21, 22, 23, 24, 25, 26, 27, 28, 28, 29, 29 } } } } } }, 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 { 543, 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 5 }, { 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 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 '00000371E07BA0004600000000000000000000000001600000003C60 8000000000000001D000001E06100000000C0AC5DE24B1D193C81008AC032572740082F0A9610F 38098A74B866988860A2E19BB1942008689402C8C8271080800E00004000020000040000800004 000008000000000000'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-(3,4-dichlorophenyl)-2-[4-(4-phenylthiazol-2-yl)piperazi n-1-yl]acetamide" }, { 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-(3,4-dichlorophenyl)-2-[4-(4-phenyl-2-thiazolyl)-1-piper azinyl]acetamide" }, { 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-(3,4-dichlorophenyl)-2-[4-(4-phenyl-1,3-thiazol-2 -yl)piperazin-1-yl]acetamide" }, { 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-(3,4-dichlorophenyl)-2-[4-(4-phenyl-1,3-thiazol-2-yl)pip erazin-1-yl]acetamide" }, { 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-(3,4-dichlorophenyl)-2-[4-(4-phenyl-1,3-thiazol-2-yl)pip erazin-1-yl]ethanamide" }, { 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-(3,4-dichlorophenyl)-2-[4-(4-phenylthiazol-2-yl)piperazi no]acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H20Cl2N4OS/c22-17-7-6-16(12-18(17)23)24-20(28) 13-26-8-10-27(11-9-26)21-25-19(14-29-21)15-4-2-1-3-5-15/h1-7,12,14H,8-11,13H2, (H,24,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "CUKMGFUQXZUIRT-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 { 5, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "446.0734878" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H20Cl2N4OS" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "447.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CN(CCN1CC(=O)NC2=CC(=C(C=C2)Cl)Cl)C3=NC(=CS3)C4=CC=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CN(CCN1CC(=O)NC2=CC(=C(C=C2)Cl)Cl)C3=NC(=CS3)C4=CC=CC=C4" }, { 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 { 767, 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 "446.0734878" } }, count { heavy-atom 29, 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 } } }