PC-Compounds ::= { { id { id cid 55975050 }, 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, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 11, 12, 12, 12, 14, 14, 14, 15, 15, 16, 18, 19, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 13, 23, 10, 25, 15, 19, 16, 20, 17, 25, 13, 24, 9, 10, 30, 31, 13, 32, 33, 34, 35, 14, 17, 36, 37, 17, 18, 21, 25, 38, 39, 16, 18, 22, 40, 20, 41, 42, 43, 44, 22, 45, 46, 24, 26, 27, 28, 47, 29, 48, 29, 49, 50 }, order { single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, double, 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 }, conformers { { x { { 49718, 10, -4 }, { 8539, 10, -3 }, { 154951, 10, -4 }, { 154951, 10, -4 }, { 120031, 10, -4 }, { 9405, 10, -3 }, { 41671, 10, -4 }, { 68069, 10, -4 }, { 59409, 10, -4 }, { 7673, 10, -3 }, { 11137, 10, -3 }, { 128691, 10, -4 }, { 50749, 10, -4 }, { 10271, 10, -3 }, { 146012, 10, -4 }, { 146012, 10, -4 }, { 120031, 10, -4 }, { 137351, 10, -4 }, { 164012, 10, -4 }, { 164012, 10, -4 }, { 128691, 10, -4 }, { 137351, 10, -4 }, { 4, 10, 0 }, { 35, 10, -1 }, { 9405, 10, -3 }, { 35, 10, -1 }, { 25, 10, -1 }, { 25, 10, -1 }, { 2, 10, 0 }, { 64084, 10, -4 }, { 72054, 10, -4 }, { 63394, 10, -4 }, { 55424, 10, -4 }, { 80715, 10, -4 }, { 72744, 10, -4 }, { 115356, 10, -4 }, { 107385, 10, -4 }, { 98725, 10, -4 }, { 106696, 10, -4 }, { 137351, 10, -4 }, { 166102, 10, -4 }, { 17012, 10, -3 }, { 17012, 10, -3 }, { 166102, 10, -4 }, { 123322, 10, -4 }, { 137351, 10, -4 }, { 381, 10, -2 }, { 219, 10, -2 }, { 219, 10, -2 }, { 138, 10, -2 } }, y { { -9741, 10, -4 }, { 146, 10, -4 }, { -2, 10, -2 }, { 20493, 10, -4 }, { -9854, 10, -4 }, { 15146, 10, -4 }, { 4198, 10, -4 }, { 146, 10, -4 }, { 5146, 10, -4 }, { 5146, 10, -4 }, { 5146, 10, -4 }, { 5146, 10, -4 }, { 146, 10, -4 }, { 146, 10, -4 }, { 5146, 10, -4 }, { 15146, 10, -4 }, { 146, 10, -4 }, { 146, 10, -4 }, { 4938, 10, -4 }, { 15355, 10, -4 }, { 15146, 10, -4 }, { 20146, 10, -4 }, { -11833, 10, -4 }, { -3173, 10, -4 }, { 5146, 10, -4 }, { -20493, 10, -4 }, { -3173, 10, -4 }, { -20493, 10, -4 }, { -11833, 10, -4 }, { -4603, 10, -4 }, { -4603, 10, -4 }, { 9896, 10, -4 }, { 9896, 10, -4 }, { 9896, 10, -4 }, { 9896, 10, -4 }, { 9896, 10, -4 }, { 9896, 10, -4 }, { -4603, 10, -4 }, { -4603, 10, -4 }, { -6054, 10, -4 }, { -899, 10, -4 }, { 5999, 10, -4 }, { 14294, 10, -4 }, { 21192, 10, -4 }, { 18246, 10, -4 }, { 26346, 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, 7, 7, 12, 12, 15, 15, 16, 21, 23, 23, 24, 26, 27, 28 }, aid2 { 13, 23, 13, 24, 18, 21, 16, 18, 22, 22, 24, 26, 27, 28, 29, 29 } } } } } }, 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 { 573, 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 0 }, { 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 9 }, { 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 '00000371E07A38004000000000000000000000000001600000003460 8000000000005891F400001E04000000000C0CA1DE0230CFB2081408AC03A4F24C0083F8A0652A 3848983D36ECD80D26B2E4B59B86392AE4C011EAE987BBCCB0CE20000100000041004000020000 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 "3-(1,3-benzothiazol-2-yl)propyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-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-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoic acid 3-(1,3-benzothiazol-2-yl)propyl 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 "3-(1,3-benzothiazol-2-yl)propyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate" }, { 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 "3-(1,3-benzothiazol-2-yl)propyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate" }, { 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 "3-(1,3-benzothiazol-2-yl)propyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxidanylidene-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-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-keto-butyric acid 3-(1,3-benzothiazol-2-yl)propyl 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/C22H21NO5S/c24-17(15-7-9-18-19(14-15)27-13-12-26- 18)8-10-22(25)28-11-3-6-21-23-16-4-1-2-5-20(16)29-21/h1-2,4-5,7,9,14H,3,6,8,10 -13H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JGOILBDNAFKEGR-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 "411.11404394" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H21NO5S" }, { 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 "C1COC2=C(O1)C=CC(=C2)C(=O)CCC(=O)OCCCC3=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)C(=O)CCC(=O)OCCCC3=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 { 103, 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 "411.11404394" } }, 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 } } }