PC-Compounds ::= { { id { id cid 60611266 }, 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, 54 }, 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, h, h, 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, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 17, 17, 18, 18, 19, 19, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 16, 19, 10, 15, 28, 15, 8, 9, 12, 10, 13, 39, 16, 22, 10, 11, 30, 15, 31, 32, 33, 34, 35, 36, 37, 38, 17, 18, 16, 20, 21, 20, 40, 21, 41, 22, 23, 42, 43, 25, 24, 44, 26, 27, 26, 45, 46, 47, 48, 49, 29, 50, 51, 52, 53, 54 }, order { single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 10, bottom 11, below 30, parity any, type tetrahedral } }, 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, 54 }, conformers { { x { { 55443, 10, -4 }, { 101279, 10, -4 }, { 146279, 10, -4 }, { 131279, 10, -4 }, { 121279, 10, -4 }, { 101279, 10, -4 }, { 55443, 10, -4 }, { 116279, 10, -4 }, { 131279, 10, -4 }, { 106279, 10, -4 }, { 121279, 10, -4 }, { 116279, 10, -4 }, { 91279, 10, -4 }, { 71279, 10, -4 }, { 136279, 10, -4 }, { 61279, 10, -4 }, { 86279, 10, -4 }, { 86279, 10, -4 }, { 45981, 10, -4 }, { 76279, 10, -4 }, { 76279, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 151279, 10, -4 }, { 161279, 10, -4 }, { 122479, 10, -4 }, { 137105, 10, -4 }, { 130202, 10, -4 }, { 126648, 10, -4 }, { 124379, 10, -4 }, { 11591, 10, -3 }, { 11091, 10, -3 }, { 113179, 10, -4 }, { 121648, 10, -4 }, { 104379, 10, -4 }, { 89379, 10, -4 }, { 89379, 10, -4 }, { 73179, 10, -4 }, { 73179, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 23291, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 145453, 10, -4 }, { 152356, 10, -4 }, { 161279, 10, -4 }, { 167479, 10, -4 }, { 161279, 10, -4 } }, y { { 20368, 10, -4 }, { -5, 10, -1 }, { -1366, 10, -3 }, { -2232, 10, -3 }, { -5, 10, -1 }, { 1232, 10, -3 }, { 4273, 10, -4 }, { 366, 10, -3 }, { -5, 10, -1 }, { 366, 10, -3 }, { 1232, 10, -3 }, { -1366, 10, -3 }, { 1232, 10, -3 }, { 1232, 10, -3 }, { -1366, 10, -3 }, { 1232, 10, -3 }, { 20981, 10, -4 }, { 366, 10, -3 }, { 1732, 10, -3 }, { 20981, 10, -4 }, { 366, 10, -3 }, { 7321, 10, -4 }, { 2232, 10, -3 }, { 1732, 10, -3 }, { 2321, 10, -4 }, { 7321, 10, -4 }, { 2232, 10, -3 }, { -2232, 10, -3 }, { -2232, 10, -3 }, { 366, 10, -3 }, { -2879, 10, -4 }, { 1106, 10, -4 }, { 9221, 10, -4 }, { 1769, 10, -3 }, { 1542, 10, -3 }, { -1056, 10, -3 }, { -1903, 10, -3 }, { -1676, 10, -3 }, { 1769, 10, -3 }, { 2635, 10, -3 }, { -1709, 10, -4 }, { 2635, 10, -3 }, { -1709, 10, -4 }, { 28521, 10, -4 }, { -3879, 10, -4 }, { 4221, 10, -4 }, { 2769, 10, -3 }, { 2542, 10, -3 }, { 16951, 10, -4 }, { -24441, 10, -4 }, { -28426, 10, -4 }, { -28521, 10, -4 }, { -2232, 10, -3 }, { -1612, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 7, 7, 8, 13, 13, 14, 14, 17, 18, 19, 19, 22, 23, 24, 25 }, aid2 { 16, 19, 16, 22, 11, 17, 18, 20, 21, 20, 21, 22, 23, 25, 24, 26, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, 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 { 568, 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 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 8 }, { 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 '00000371E07B30004000000000000000000000000001600000003060 0000000000005801F400001E04100000000C28E1DE0632C9B3C81408AC0325F25C0083F0A0610A 3848983DB864980A60A2E091B1972008609400F8C8071080000E08000080000001001000010000 000200000000000000'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 "ethyl 2-[methyl-[1-methyl-2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxo-ethyl ]amino]acetate" }, { 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 "2-[methyl-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-1 -oxopropan-2-yl]amino]acetic acid ethyl ester" }, { 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 "ethyl 2-[methyl-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-1-oxopropan-2-yl]ami no]acetate" }, { 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 "ethyl 2-[methyl-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-1-oxopropan-2-yl]ami no]acetate" }, { 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 "ethyl 2-[methyl-[1-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]amino]-1-oxidanyliden e-propan-2-yl]amino]ethanoate" }, { 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 "2-[[2-keto-1-methyl-2-[4-(6-methyl-1,3-benzothiazol-2-yl)a nilino]ethyl]-methyl-amino]acetic acid ethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H25N3O3S/c1-5-28-20(26)13-25(4)15(3)21(27)23-1 7-9-7-16(8-10-17)22-24-18-11-6-14(2)12-19(18)29-22/h6-12,15H,5,13H2,1-4H3,(H,2 3,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WZLPMANUYXRFFX-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 { 43, 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 "411.16166284" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H25N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "411.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC(=O)CN(C)C(C)C(=O)NC1=CC=C(C=C1)C2=NC3=C(S2)C=C(C=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 "CCOC(=O)CN(C)C(C)C(=O)NC1=CC=C(C=C1)C2=NC3=C(S2)C=C(C=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 { 998, 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 "411.16166284" } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }