PC-Compounds ::= { { id { id cid 55422011 }, 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 }, element { s, s, o, o, 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, 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, 2, 3, 3, 4, 4, 5, 5, 6, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 14, 14, 15, 15, 16, 17, 18, 18, 18, 19, 20, 21, 21, 22, 23, 23, 25, 25, 26, 26, 27, 27, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 21, 24, 23, 24, 12, 20, 16, 29, 17, 30, 13, 20, 10, 13, 34, 22, 24, 11, 31, 32, 14, 15, 13, 18, 33, 16, 35, 19, 36, 17, 19, 37, 38, 39, 40, 23, 22, 25, 26, 41, 42, 27, 43, 28, 44, 28, 45, 46, 47, 48, 49, 50, 51, 52 }, order { single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 3, top 13, bottom 18, below 33, 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 }, conformers { { x { { 46783, 10, -4 }, { 62619, 10, -4 }, { 82619, 10, -4 }, { 142619, 10, -4 }, { 152619, 10, -4 }, { 92619, 10, -4 }, { 82619, 10, -4 }, { 107619, 10, -4 }, { 46783, 10, -4 }, { 112619, 10, -4 }, { 122619, 10, -4 }, { 92619, 10, -4 }, { 97619, 10, -4 }, { 127619, 10, -4 }, { 127619, 10, -4 }, { 137619, 10, -4 }, { 142619, 10, -4 }, { 97619, 10, -4 }, { 137619, 10, -4 }, { 77619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 67619, 10, -4 }, { 52619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 137619, 10, -4 }, { 157619, 10, -4 }, { 106793, 10, -4 }, { 113695, 10, -4 }, { 89519, 10, -4 }, { 110719, 10, -4 }, { 124519, 10, -4 }, { 124519, 10, -4 }, { 102988, 10, -4 }, { 100719, 10, -4 }, { 92249, 10, -4 }, { 140719, 10, -4 }, { 61793, 10, -4 }, { 68695, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 132249, 10, -4 }, { 134519, 10, -4 }, { 142988, 10, -4 }, { 162988, 10, -4 }, { 160719, 10, -4 }, { 152249, 10, -4 } }, y { { 33358, 10, -4 }, { 25311, 10, -4 }, { 799, 10, -3 }, { -26651, 10, -4 }, { -933, 10, -3 }, { -933, 10, -3 }, { 25311, 10, -4 }, { -67, 10, -3 }, { 17264, 10, -4 }, { -933, 10, -3 }, { -933, 10, -3 }, { 799, 10, -3 }, { -67, 10, -3 }, { -1799, 10, -3 }, { -67, 10, -3 }, { -1799, 10, -3 }, { -933, 10, -3 }, { 16651, 10, -4 }, { -67, 10, -3 }, { 16651, 10, -4 }, { 30311, 10, -4 }, { 20311, 10, -4 }, { 16651, 10, -4 }, { 25311, 10, -4 }, { 35311, 10, -4 }, { 15311, 10, -4 }, { 30311, 10, -4 }, { 20311, 10, -4 }, { -35311, 10, -4 }, { -67, 10, -3 }, { -11451, 10, -4 }, { -15436, 10, -4 }, { 2621, 10, -4 }, { 4699, 10, -4 }, { -2336, 10, -3 }, { 4699, 10, -4 }, { 13551, 10, -4 }, { 2202, 10, -3 }, { 19751, 10, -4 }, { 4699, 10, -4 }, { 1453, 10, -3 }, { 10545, 10, -4 }, { 41511, 10, -4 }, { 9111, 10, -4 }, { 33411, 10, -4 }, { 17211, 10, -4 }, { -32211, 10, -4 }, { -4068, 10, -3 }, { -38411, 10, -4 }, { -377, 10, -3 }, { 4699, 10, -4 }, { 243, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 9, 9, 11, 11, 12, 14, 15, 16, 17, 21, 21, 22, 25, 26, 27 }, aid2 { 21, 24, 22, 24, 14, 15, 18, 16, 19, 17, 19, 22, 25, 26, 27, 28, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.09.13" }, 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 { 582, 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 8 }, { 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 10 }, { 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 '00000371E07B38006000000000000000000000000001600000003060 0000000000005801F400001E04100000000C1CE5DE06B2CFB2C81408AC0325F25C0283F9A0612A 384898BD7EEC980F26A2E4B19F87302A64D611DAE807B0D0120E20000100000041004000020000 008200000000000000'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 "[2-[(3,4-dimethoxyphenyl)methylamino]-1-methyl-2-oxo-ethyl ] 2-(1,3-benzothiazol-2-ylsulfanyl)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-(1,3-benzothiazol-2-ylthio)acetic acid [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 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 "[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylsulfanyl)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 "[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylsulfanyl)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 "[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxidanylidene-prop an-2-yl] 2-(1,3-benzothiazol-2-ylsulfanyl)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-(1,3-benzothiazol-2-ylthio)acetic acid [2-keto-1-methyl-2-(veratrylamino)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/C21H22N2O5S2/c1-13(20(25)22-11-14-8-9-16(26-2)17( 10-14)27-3)28-19(24)12-29-21-23-15-6-4-5-7-18(15)30-21/h4-10,13H,11-12H2,1-3H3 ,(H,22,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "XGUHSSPSHNANMG-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 "446.09701415" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H22N2O5S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "446.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C(=O)NCC1=CC(=C(C=C1)OC)OC)OC(=O)CSC2=NC3=CC=CC=C3S2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C(=O)NCC1=CC(=C(C=C1)OC)OC)OC(=O)CSC2=NC3=CC=CC=C3S2" }, { 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 { 14, 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 "446.09701415" } }, count { heavy-atom 30, 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 } } }