PC-Compounds ::= { { id { id cid 17110396 }, 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, cl, s, 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, 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, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 11, 11, 12, 13, 13, 14, 14, 14, 15, 16, 16, 16, 17, 18, 18, 19, 20, 20, 20, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 28, 29, 30, 30, 30 }, aid2 { 15, 17, 10, 11, 18, 20, 21, 9, 21, 32, 10, 12, 9, 10, 13, 15, 12, 24, 25, 17, 31, 16, 22, 23, 19, 30, 33, 34, 19, 26, 27, 35, 21, 36, 37, 26, 38, 27, 39, 28, 40, 29, 41, 42, 43, 29, 44, 45, 46, 47, 48 }, order { single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, double, double, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, 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 { { 82619, 10, -4 }, { 82619, 10, -4 }, { 46783, 10, -4 }, { 67619, 10, -4 }, { 77619, 10, -4 }, { 62619, 10, -4 }, { 46783, 10, -4 }, { 62619, 10, -4 }, { 67619, 10, -4 }, { 52619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 67619, 10, -4 }, { 52619, 10, -4 }, { 77619, 10, -4 }, { 47619, 10, -4 }, { 77619, 10, -4 }, { 62619, 10, -4 }, { 82619, 10, -4 }, { 62619, 10, -4 }, { 67619, 10, -4 }, { 62619, 10, -4 }, { 47619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 67619, 10, -4 }, { 52619, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 52619, 10, -4 }, { 64519, 10, -4 }, { 56419, 10, -4 }, { 42869, 10, -4 }, { 42869, 10, -4 }, { 88819, 10, -4 }, { 57869, 10, -4 }, { 57869, 10, -4 }, { 65719, 10, -4 }, { 41419, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 73819, 10, -4 }, { 49519, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 57988, 10, -4 }, { 55719, 10, -4 }, { 47249, 10, -4 } }, y { { -1732, 10, -3 }, { -51962, 10, -4 }, { -26594, 10, -4 }, { 866, 10, -3 }, { -866, 10, -3 }, { -1732, 10, -3 }, { -42688, 10, -4 }, { -34641, 10, -4 }, { -25981, 10, -4 }, { -34641, 10, -4 }, { -29641, 10, -4 }, { -39641, 10, -4 }, { -43301, 10, -4 }, { 34641, 10, -4 }, { -25981, 10, -4 }, { 43301, 10, -4 }, { -43301, 10, -4 }, { 1732, 10, -3 }, { -34641, 10, -4 }, { 0, 10, 0 }, { -866, 10, -3 }, { 34641, 10, -4 }, { 25981, 10, -4 }, { -24641, 10, -4 }, { -44641, 10, -4 }, { 25981, 10, -4 }, { 1732, 10, -3 }, { -29641, 10, -4 }, { -39641, 10, -4 }, { 51962, 10, -4 }, { -48671, 10, -4 }, { -1732, 10, -3 }, { 47287, 10, -4 }, { 39316, 10, -4 }, { -34641, 10, -4 }, { 3985, 10, -4 }, { -3985, 10, -4 }, { 4001, 10, -3 }, { 25981, 10, -4 }, { -18441, 10, -4 }, { -50841, 10, -4 }, { 25981, 10, -4 }, { 11951, 10, -4 }, { -26541, 10, -4 }, { -42741, 10, -4 }, { 48862, 10, -4 }, { 57331, 10, -4 }, { 55062, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 7, 7, 8, 8, 9, 11, 11, 12, 13, 14, 14, 15, 17, 18, 18, 22, 23, 24, 25, 28 }, aid2 { 10, 11, 10, 12, 9, 13, 15, 12, 24, 25, 17, 22, 23, 19, 19, 26, 27, 26, 27, 28, 29, 29 } } } } } }, 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 { 575, 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 4 }, { 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 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 "2021.10.14" }, value binary '00000371E07B30004600000000000000000000000001600000003060 C000000000005801F400001E06100000000C0EA1DE2232C7B2C81408AC032572540283F8A0612F 3848983C766E980E26A2E5F39FC73828E4D411F8E80790C0800E20004020008201104000804001 040220000000000000'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 "N-[2-(1,3-benzothiazol-2-yl)-4,6-dichloro-phenyl]-2-(4-eth ylphenoxy)acetamide" }, { 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 "N-[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]-2-(4-ethy lphenoxy)acetamide" }, { 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 "N-[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]-2- (4-ethylphenoxy)acetamide" }, { 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 "N-[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]-2-(4-ethy lphenoxy)acetamide" }, { 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 "N-[2-(1,3-benzothiazol-2-yl)-4,6-bis(chloranyl)phenyl]-2-( 4-ethylphenoxy)ethanamide" }, { 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 "N-[2-(1,3-benzothiazol-2-yl)-4,6-dichloro-phenyl]-2-(4-eth ylphenoxy)acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C23H18Cl2N2O2S/c1-2-14-7-9-16(10-8-14)29-13-21(28 )27-22-17(11-15(24)12-18(22)25)23-26-19-5-3-4-6-20(19)30-23/h3-12H,2,13H2,1H3, (H,27,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "RHDXNOHJRNKZHZ-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 { 7, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "456.0466044" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C23H18Cl2N2O2S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "457.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC1=CC=C(C=C1)OCC(=O)NC2=C(C=C(C=C2Cl)Cl)C3=NC4=CC=CC=C4S3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC1=CC=C(C=C1)OCC(=O)NC2=C(C=C(C=C2Cl)Cl)C3=NC4=CC=CC=C4S3" }, { 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 { 795, 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 "456.0466044" } }, 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 } } }