PC-Compounds ::= { { id { id cid 16511726 }, 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 }, element { s, o, 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, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 8, 8, 9, 10, 10, 10, 12, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 21, 21, 21, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 30 }, aid2 { 8, 11, 23, 24, 25, 30, 22, 9, 11, 15, 22, 39, 31, 9, 13, 14, 11, 16, 17, 13, 18, 21, 32, 18, 33, 19, 20, 19, 34, 20, 35, 36, 37, 38, 40, 41, 42, 23, 43, 44, 25, 26, 27, 29, 45, 28, 46, 29, 31, 47, 48, 49, 50 }, order { single, single, single, single, single, single, double, single, double, single, single, single, triple, double, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, 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, 49, 50 }, conformers { { x { { 55443, 10, -4 }, { 121279, 10, -4 }, { 131279, 10, -4 }, { 101279, 10, -4 }, { 55443, 10, -4 }, { 101279, 10, -4 }, { 171279, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 71279, 10, -4 }, { 61279, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 91279, 10, -4 }, { 76279, 10, -4 }, { 76279, 10, -4 }, { 2866, 10, -3 }, { 86279, 10, -4 }, { 86279, 10, -4 }, { 2, 10, 0 }, { 106279, 10, -4 }, { 116279, 10, -4 }, { 131279, 10, -4 }, { 136279, 10, -4 }, { 136279, 10, -4 }, { 146279, 10, -4 }, { 151279, 10, -4 }, { 146279, 10, -4 }, { 136279, 10, -4 }, { 161279, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 73179, 10, -4 }, { 73179, 10, -4 }, { 23291, 10, -4 }, { 89379, 10, -4 }, { 89379, 10, -4 }, { 104379, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 122105, 10, -4 }, { 115202, 10, -4 }, { 133179, 10, -4 }, { 149379, 10, -4 }, { 149379, 10, -4 }, { 13091, 10, -3 }, { 139379, 10, -4 }, { 141648, 10, -4 } }, y { { 24698, 10, -4 }, { -67, 10, -3 }, { -1799, 10, -3 }, { -67, 10, -3 }, { 8603, 10, -4 }, { 16651, 10, -4 }, { -67, 10, -3 }, { 21651, 10, -4 }, { 11651, 10, -4 }, { 16651, 10, -4 }, { 16651, 10, -4 }, { 21651, 10, -4 }, { 26651, 10, -4 }, { 6651, 10, -4 }, { 16651, 10, -4 }, { 799, 10, -3 }, { 25311, 10, -4 }, { 11651, 10, -4 }, { 799, 10, -3 }, { 25311, 10, -4 }, { 26651, 10, -4 }, { 799, 10, -3 }, { 799, 10, -3 }, { -67, 10, -3 }, { -933, 10, -3 }, { 799, 10, -3 }, { -933, 10, -3 }, { -67, 10, -3 }, { 799, 10, -3 }, { -26651, 10, -4 }, { -67, 10, -3 }, { 32851, 10, -4 }, { 451, 10, -4 }, { 2621, 10, -4 }, { 3068, 10, -3 }, { 8551, 10, -4 }, { 2621, 10, -4 }, { 3068, 10, -3 }, { 2202, 10, -3 }, { 3202, 10, -3 }, { 29751, 10, -4 }, { 21281, 10, -4 }, { 10111, 10, -4 }, { 14096, 10, -4 }, { 1336, 10, -3 }, { -147, 10, -2 }, { 1336, 10, -3 }, { -29751, 10, -4 }, { -3202, 10, -3 }, { -23551, 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 { 1, 1, 5, 5, 8, 8, 9, 10, 10, 12, 12, 14, 15, 15, 16, 17, 24, 24, 25, 26, 27, 28 }, aid2 { 8, 11, 9, 11, 9, 13, 14, 16, 17, 13, 18, 18, 19, 20, 19, 20, 25, 26, 27, 29, 28, 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 { 66, 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 "2021.10.14" }, value ival 6 }, { 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 '00000371E07B30004000000000000000000000000001600000003060 C000000000005801F400001E04100000000C0CA1DE0232C7B2C81408BC0725725402A3F8A0612A 3848983C76EC980FA6A2E4B19F87382AE4D411FAE80F90C0100E28000180000041005000030000 008200000000000000'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-(4-cyano-2-methoxy-phenoxy)-N-[4-(6-methyl-1,3-benzothia zol-2-yl)phenyl]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 "2-(4-cyano-2-methoxyphenoxy)-N-[4-(6-methyl-1,3-benzothiaz ol-2-yl)phenyl]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 "2-(4-cyano-2-methoxyphenoxy)-N-[4-(6-methyl-1,3-ben zothiazol-2-yl)phenyl]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 "2-(4-cyano-2-methoxyphenoxy)-N-[4-(6-methyl-1,3-benzothiaz ol-2-yl)phenyl]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 "2-(4-cyano-2-methoxy-phenoxy)-N-[4-(6-methyl-1,3-benzothia zol-2-yl)phenyl]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 "2-(4-cyano-2-methoxy-phenoxy)-N-[4-(6-methyl-1,3-benzothia zol-2-yl)phenyl]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/C24H19N3O3S/c1-15-3-9-19-22(11-15)31-24(27-19)17- 5-7-18(8-6-17)26-23(28)14-30-20-10-4-16(13-25)12-21(20)29-2/h3-12H,14H2,1-2H3, (H,26,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ZKQDMMNRXAGEQI-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 { 5, 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 "429.11471265" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C24H19N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "429.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC2=C(C=C1)N=C(S2)C3=CC=C(C=C3)NC(=O)COC4=C(C=C(C=C4)C #N)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC2=C(C=C1)N=C(S2)C3=CC=C(C=C3)NC(=O)COC4=C(C=C(C=C4)C #N)OC" }, { 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 { 113, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "429.11471265" } }, 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 } } }