PC-Compounds ::= { { id { id cid 3505101 }, 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 }, element { s, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 9, 9, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 20, 20, 21, 21, 22, 22, 23, 24 }, aid2 { 8, 11, 15, 17, 18, 24, 19, 9, 19, 28, 8, 12, 8, 10, 13, 10, 14, 25, 12, 20, 21, 16, 26, 16, 27, 18, 29, 30, 31, 19, 24, 32, 33, 22, 34, 23, 35, 23, 37, 38, 36 }, order { single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, double, single, single, double, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { 46783, 10, -4 }, { 107619, 10, -4 }, { 97619, 10, -4 }, { 97619, 10, -4 }, { 82619, 10, -4 }, { 46783, 10, -4 }, { 62619, 10, -4 }, { 52619, 10, -4 }, { 77619, 10, -4 }, { 67619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 67619, 10, -4 }, { 82619, 10, -4 }, { 112619, 10, -4 }, { 77619, 10, -4 }, { 97619, 10, -4 }, { 107619, 10, -4 }, { 92619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 92619, 10, -4 }, { 64519, 10, -4 }, { 64519, 10, -4 }, { 88819, 10, -4 }, { 79519, 10, -4 }, { 117368, 10, -4 }, { 117368, 10, -4 }, { 80719, 10, -4 }, { 106542, 10, -4 }, { 113445, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 86419, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { 24698, 10, -4 }, { -933, 10, -3 }, { -26651, 10, -4 }, { 799, 10, -3 }, { -67, 10, -3 }, { 8603, 10, -4 }, { 16651, 10, -4 }, { 16651, 10, -4 }, { 799, 10, -3 }, { 799, 10, -3 }, { 21651, 10, -4 }, { 11651, 10, -4 }, { 25311, 10, -4 }, { 16651, 10, -4 }, { -1799, 10, -3 }, { 25311, 10, -4 }, { -933, 10, -3 }, { -26651, 10, -4 }, { -67, 10, -3 }, { 26651, 10, -4 }, { 6651, 10, -4 }, { 21651, 10, -4 }, { 11651, 10, -4 }, { -1799, 10, -3 }, { 2621, 10, -4 }, { 3068, 10, -3 }, { 16651, 10, -4 }, { -6039, 10, -4 }, { -21976, 10, -4 }, { -14005, 10, -4 }, { 3068, 10, -3 }, { -32756, 10, -4 }, { -28771, 10, -4 }, { 32851, 10, -4 }, { 451, 10, -4 }, { -1799, 10, -3 }, { 24751, 10, -4 }, { 8551, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 6, 6, 7, 7, 9, 9, 11, 11, 12, 13, 14, 20, 21, 22 }, aid2 { 8, 11, 8, 12, 10, 13, 10, 14, 12, 20, 21, 16, 16, 22, 23, 23 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 499, 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 5 }, { 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 3 }, { 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 '00000371C07B30004000000000000000000000000001600000003060 8000000000005801F400001E04100000000C0CA1DE0230C1B2C81408AC032572540283F8A0612A 3848983C7064D80B20A2E09195872008609400FAC8871080000E00000040000001000000008000 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 "N-[3-(1,3-benzothiazol-2-yl)phenyl]-2,3-dihydro-1,4-dioxin e-5-carboxamide" }, { 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 "N-[3-(1,3-benzothiazol-2-yl)phenyl]-2,3-dihydro-1,4-dioxin -5-carboxamide" }, { 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 "N-[3-(1,3-benzothiazol-2-yl)phenyl]-2,3-dihydro-1,4 -dioxine-5-carboxamide" }, { 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 "N-[3-(1,3-benzothiazol-2-yl)phenyl]-2,3-dihydro-1,4-dioxin e-5-carboxamide" }, { 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 "N-[3-(1,3-benzothiazol-2-yl)phenyl]-2,3-dihydro-1,4-dioxin e-5-carboxamide" }, { 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 "N-[3-(1,3-benzothiazol-2-yl)phenyl]-2,3-dihydro-p-dioxin-5 -carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C18H14N2O3S/c21-17(15-11-22-8-9-23-15)19-13-5-3-4 -12(10-13)18-20-14-6-1-2-7-16(14)24-18/h1-7,10-11H,8-9H2,(H,19,21)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WXENNJFPZHMJRH-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 { 34, 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 "338.07251349" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H14N2O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "338.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1COC(=CO1)C(=O)NC2=CC=CC(=C2)C3=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 "C1COC(=CO1)C(=O)NC2=CC=CC(=C2)C3=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 { 887, 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 "338.07251349" } }, count { heavy-atom 24, 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 } } }