PC-Compounds ::= { { id { id cid 16599471 }, 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, 55 }, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 17, 18, 18, 20, 21, 21, 21, 22, 22, 23, 23, 24, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 19, 23, 14, 21, 16, 22, 25, 27, 25, 26, 13, 26, 49, 19, 24, 10, 13, 32, 33, 15, 18, 12, 17, 34, 35, 19, 36, 37, 38, 39, 15, 16, 40, 20, 25, 41, 42, 20, 43, 44, 22, 45, 46, 47, 48, 24, 28, 29, 27, 50, 51, 30, 52, 31, 53, 31, 54, 55 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, 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, 52, 53, 54, 55 }, conformers { { x { { 49718, 10, -4 }, { 172271, 10, -4 }, { 172271, 10, -4 }, { 9405, 10, -3 }, { 8539, 10, -3 }, { 11137, 10, -3 }, { 120031, 10, -4 }, { 41671, 10, -4 }, { 137351, 10, -4 }, { 146012, 10, -4 }, { 68069, 10, -4 }, { 59409, 10, -4 }, { 128691, 10, -4 }, { 163332, 10, -4 }, { 154672, 10, -4 }, { 163332, 10, -4 }, { 7673, 10, -3 }, { 146012, 10, -4 }, { 50749, 10, -4 }, { 154672, 10, -4 }, { 181332, 10, -4 }, { 181332, 10, -4 }, { 4, 10, 0 }, { 35, 10, -1 }, { 8539, 10, -3 }, { 11137, 10, -3 }, { 10271, 10, -3 }, { 35, 10, -1 }, { 25, 10, -1 }, { 25, 10, -1 }, { 2, 10, 0 }, { 133366, 10, -4 }, { 141337, 10, -4 }, { 64084, 10, -4 }, { 72054, 10, -4 }, { 63394, 10, -4 }, { 55424, 10, -4 }, { 132676, 10, -4 }, { 124706, 10, -4 }, { 154672, 10, -4 }, { 80715, 10, -4 }, { 72744, 10, -4 }, { 140642, 10, -4 }, { 154672, 10, -4 }, { 183423, 10, -4 }, { 187441, 10, -4 }, { 187441, 10, -4 }, { 183423, 10, -4 }, { 120031, 10, -4 }, { 98725, 10, -4 }, { 106696, 10, -4 }, { 381, 10, -2 }, { 219, 10, -2 }, { 219, 10, -2 }, { 138, 10, -2 } }, y { { -9741, 10, -4 }, { -2, 10, -2 }, { 20493, 10, -4 }, { 5146, 10, -4 }, { -9854, 10, -4 }, { 15146, 10, -4 }, { 146, 10, -4 }, { 4198, 10, -4 }, { 146, 10, -4 }, { 5146, 10, -4 }, { 146, 10, -4 }, { 5146, 10, -4 }, { 5146, 10, -4 }, { 5146, 10, -4 }, { 146, 10, -4 }, { 15146, 10, -4 }, { 5146, 10, -4 }, { 15146, 10, -4 }, { 146, 10, -4 }, { 20146, 10, -4 }, { 4938, 10, -4 }, { 15355, 10, -4 }, { -11833, 10, -4 }, { -3173, 10, -4 }, { 146, 10, -4 }, { 5146, 10, -4 }, { 146, 10, -4 }, { -20493, 10, -4 }, { -3173, 10, -4 }, { -20493, 10, -4 }, { -11833, 10, -4 }, { -4603, 10, -4 }, { -4603, 10, -4 }, { -4603, 10, -4 }, { -4603, 10, -4 }, { 9896, 10, -4 }, { 9896, 10, -4 }, { 9896, 10, -4 }, { 9896, 10, -4 }, { -6054, 10, -4 }, { 9896, 10, -4 }, { 9896, 10, -4 }, { 18246, 10, -4 }, { 26346, 10, -4 }, { -899, 10, -4 }, { 5999, 10, -4 }, { 14294, 10, -4 }, { 21192, 10, -4 }, { -6054, 10, -4 }, { -4603, 10, -4 }, { -4603, 10, -4 }, { -25862, 10, -4 }, { 2197, 10, -4 }, { -25862, 10, -4 }, { -11833, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 8, 8, 10, 10, 14, 14, 16, 18, 23, 23, 24, 28, 29, 30 }, aid2 { 19, 23, 19, 24, 15, 18, 15, 16, 20, 20, 24, 28, 29, 30, 31, 31 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 607, 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 '00000371E07B38004000000000000000000000000001600000003460 8000000000005891F400001E04100000000C0CE1DE0630CFB2C81408AC0325F25C0283F8A0612A 384898BD7EEC980F26B2E4B19F87382AE4D611FAE80798D1B20E20000100000041004000020000 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-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxo- ethyl] 4-(1,3-benzothiazol-2-yl)butanoate" }, { 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 "4-(1,3-benzothiazol-2-yl)butanoic acid [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-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-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoe thyl] 4-(1,3-benzothiazol-2-yl)butanoate" }, { 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-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoe thyl] 4-(1,3-benzothiazol-2-yl)butanoate" }, { 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-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxid anylidene-ethyl] 4-(1,3-benzothiazol-2-yl)butanoate" }, { 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 "4-(1,3-benzothiazol-2-yl)butyric acid [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-keto-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/C23H24N2O5S/c26-21(24-11-10-16-8-9-18-19(14-16)29 -13-12-28-18)15-30-23(27)7-3-6-22-25-17-4-1-2-5-20(17)31-22/h1-2,4-5,8-9,14H,3 ,6-7,10-13,15H2,(H,24,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "VEGSRXKXLUHQSD-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 { 39, 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 "440.14059304" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H24N2O5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "440.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1COC2=C(O1)C=CC(=C2)CCNC(=O)COC(=O)CCCC3=NC4=CC=CC=C4S3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1COC2=C(O1)C=CC(=C2)CCNC(=O)COC(=O)CCCC3=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 "2021.05.07" }, 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 "440.14059304" } }, 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 } } }