PC-Compounds ::= { { id { id cid 8159601 }, 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 }, element { 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, 6, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 19, 20, 21, 21, 22, 22, 23, 24, 24, 24, 26, 26, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 11, 14, 18, 24, 19, 28, 20, 29, 18, 25, 11, 15, 13, 25, 38, 10, 11, 30, 31, 18, 32, 33, 13, 16, 17, 34, 35, 15, 21, 22, 19, 36, 23, 37, 20, 23, 26, 39, 27, 40, 41, 25, 42, 43, 27, 44, 45, 46, 47, 48, 49, 50, 51 }, order { single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, 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, 51 }, conformers { { x { { 46783, 10, -4 }, { 82619, 10, -4 }, { 142619, 10, -4 }, { 152619, 10, -4 }, { 82619, 10, -4 }, { 92619, 10, -4 }, { 46783, 10, -4 }, { 107619, 10, -4 }, { 62619, 10, -4 }, { 67619, 10, -4 }, { 52619, 10, -4 }, { 122619, 10, -4 }, { 112619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 127619, 10, -4 }, { 127619, 10, -4 }, { 77619, 10, -4 }, { 137619, 10, -4 }, { 142619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 137619, 10, -4 }, { 92619, 10, -4 }, { 97619, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 152619, 10, -4 }, { 157619, 10, -4 }, { 68445, 10, -4 }, { 61542, 10, -4 }, { 61793, 10, -4 }, { 68695, 10, -4 }, { 106793, 10, -4 }, { 113695, 10, -4 }, { 124519, 10, -4 }, { 124519, 10, -4 }, { 110719, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 140719, 10, -4 }, { 98445, 10, -4 }, { 91542, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 152619, 10, -4 }, { 158819, 10, -4 }, { 152619, 10, -4 }, { 152249, 10, -4 }, { 160719, 10, -4 }, { 162988, 10, -4 } }, y { { 24698, 10, -4 }, { -67, 10, -3 }, { -67, 10, -3 }, { -1799, 10, -3 }, { 16651, 10, -4 }, { -1799, 10, -3 }, { 8603, 10, -4 }, { -933, 10, -3 }, { 16651, 10, -4 }, { 799, 10, -3 }, { 16651, 10, -4 }, { -1799, 10, -3 }, { -1799, 10, -3 }, { 21651, 10, -4 }, { 11651, 10, -4 }, { -933, 10, -3 }, { -26651, 10, -4 }, { 799, 10, -3 }, { -933, 10, -3 }, { -1799, 10, -3 }, { 26651, 10, -4 }, { 6651, 10, -4 }, { -26651, 10, -4 }, { -67, 10, -3 }, { -933, 10, -3 }, { 21651, 10, -4 }, { 11651, 10, -4 }, { -67, 10, -3 }, { -26651, 10, -4 }, { 18771, 10, -4 }, { 22756, 10, -4 }, { 587, 10, -3 }, { 1885, 10, -4 }, { -20111, 10, -4 }, { -24096, 10, -4 }, { -3961, 10, -4 }, { -3202, 10, -3 }, { -3961, 10, -4 }, { 32851, 10, -4 }, { 451, 10, -4 }, { -3202, 10, -3 }, { 1451, 10, -4 }, { 5436, 10, -4 }, { 24751, 10, -4 }, { 8551, 10, -4 }, { -687, 10, -3 }, { -67, 10, -3 }, { 553, 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 }, aid1 { 1, 1, 7, 7, 12, 12, 14, 14, 15, 16, 17, 19, 20, 21, 22, 26 }, aid2 { 11, 14, 11, 15, 16, 17, 15, 21, 22, 19, 23, 20, 23, 26, 27, 27 } } } } } }, 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 { 549, 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 7 }, { 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 '00000371E07B38004000000000000000000000000001600000003060 0000000000005801F400001E04100000000C0CE1DE0632CFB2C81408AC0325F25C0283F8A0612A 384898BD7EEC980F26B2E4B19F87302A64D611FAE807B4D0120E20000100000041004000020000 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]-2-oxo-ethyl] 3-(1,3-benzothiazol-2-yl)propanoate" }, { 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 "3-(1,3-benzothiazol-2-yl)propanoic acid [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 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 "[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate" }, { 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 "[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate" }, { 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 "[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxidanylidene-ethy l] 3-(1,3-benzothiazol-2-yl)propanoate" }, { 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 "3-(1,3-benzothiazol-2-yl)propionic acid [2-keto-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/C21H22N2O5S/c1-26-16-8-7-14(11-17(16)27-2)12-22-1 9(24)13-28-21(25)10-9-20-23-15-5-3-4-6-18(15)29-20/h3-8,11H,9-10,12-13H2,1-2H3 ,(H,22,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "XRGMXRHTMLQACF-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 { 33, 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 "414.12494298" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H22N2O5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "414.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C(C=C1)CNC(=O)COC(=O)CCC2=NC3=CC=CC=C3S2)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C(C=C1)CNC(=O)COC(=O)CCC2=NC3=CC=CC=C3S2)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 115, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "414.12494298" } }, 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 } } }