PC-Compounds ::= { { id { id cid 3245690 }, 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 }, element { s, s, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 12, 13, 13, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 20, 21, 22, 22, 23, 25, 26, 26, 26 }, aid2 { 9, 19, 10, 25, 13, 16, 14, 18, 24, 11, 19, 19, 24, 36, 12, 25, 10, 11, 12, 17, 21, 14, 20, 22, 20, 23, 24, 18, 27, 28, 21, 31, 29, 30, 32, 33, 23, 34, 35, 26, 37, 38, 39 }, order { single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, double, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { 56051, 10, -4 }, { 35836, 10, -4 }, { 111353, 10, -4 }, { 101006, 10, -4 }, { 85938, 10, -4 }, { 69989, 10, -4 }, { 70938, 10, -4 }, { 35836, 10, -4 }, { 53958, 10, -4 }, { 45298, 10, -4 }, { 62619, 10, -4 }, { 45298, 10, -4 }, { 100938, 10, -4 }, { 95938, 10, -4 }, { 85938, 10, -4 }, { 11663, 10, -3 }, { 62619, 10, -4 }, { 111422, 10, -4 }, { 65938, 10, -4 }, { 95938, 10, -4 }, { 53958, 10, -4 }, { 85938, 10, -4 }, { 80938, 10, -4 }, { 80938, 10, -4 }, { 3, 10, 0 }, { 2, 10, 0 }, { 12139, 10, -3 }, { 121359, 10, -4 }, { 110314, 10, -4 }, { 117243, 10, -4 }, { 67988, 10, -4 }, { 99038, 10, -4 }, { 53958, 10, -4 }, { 82838, 10, -4 }, { 74738, 10, -4 }, { 67838, 10, -4 }, { 2, 10, 0 }, { 138, 10, -2 }, { 2, 10, 0 } }, y { { 7567, 10, -4 }, { 19238, 10, -4 }, { -19284, 10, -4 }, { -37205, 10, -4 }, { 6536, 10, -4 }, { 15614, 10, -4 }, { -2124, 10, -4 }, { 35332, 10, -4 }, { 17285, 10, -4 }, { 22285, 10, -4 }, { 22285, 10, -4 }, { 32285, 10, -4 }, { -19444, 10, -4 }, { -28105, 10, -4 }, { -10784, 10, -4 }, { -28264, 10, -4 }, { 32285, 10, -4 }, { -37285, 10, -4 }, { 6536, 10, -4 }, { -10784, 10, -4 }, { 37285, 10, -4 }, { -28105, 10, -4 }, { -19444, 10, -4 }, { -2124, 10, -4 }, { 27285, 10, -4 }, { 27285, 10, -4 }, { -32237, 10, -4 }, { -24255, 10, -4 }, { -43385, 10, -4 }, { -3942, 10, -3 }, { 35385, 10, -4 }, { -5415, 10, -4 }, { 43485, 10, -4 }, { -33474, 10, -4 }, { -19444, 10, -4 }, { -7493, 10, -4 }, { 33485, 10, -4 }, { 27285, 10, -4 }, { 21085, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 2, 2, 6, 6, 8, 8, 9, 9, 10, 11, 12, 13, 13, 14, 15, 15, 17, 22 }, aid2 { 9, 19, 10, 25, 11, 19, 12, 25, 10, 11, 12, 17, 21, 14, 20, 22, 20, 23, 21, 23 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 554, 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 2 }, { 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 '00000371C07B3000600000000000000000000000000162C000003460 8000000000005891FE00001E04100000000C0CA1DE0233D7B2C81408AC032572740083F8A9652A 3909983536ECD88D26B2E4BD9B86392EECC113EAE9A7BADC12CE20008100200043004001020040 008600000000000000'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-(7-methylthiazolo[4,5-g][1,3]benzothiazol-2-yl)-2,3-dihy dro-1,4-benzodioxine-6-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-(7-methyl-2-thiazolo[4,5-g][1,3]benzothiazolyl)-2,3-dihy dro-1,4-benzodioxin-6-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-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2 -yl)-2,3-dihydro-1,4-benzodioxine-6-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-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-2, 3-dihydro-1,4-benzodioxine-6-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-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-2, 3-dihydro-1,4-benzodioxine-6-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-(7-methylthiazolo[4,5-g][1,3]benzothiazol-2-yl)-2,3-dihy dro-1,4-benzodioxin-6-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/C18H13N3O3S2/c1-9-19-11-3-4-12-16(15(11)25-9)26-1 8(20-12)21-17(22)10-2-5-13-14(8-10)24-7-6-23-13/h2-5,8H,6-7H2,1H3,(H,20,21,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "IFQFNUKITGLCGT-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 { 41, 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 "383.03983363" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H13N3O3S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "383.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=NC2=C(S1)C3=C(C=C2)N=C(S3)NC(=O)C4=CC5=C(C=C4)OCCO5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=NC2=C(S1)C3=C(C=C2)N=C(S3)NC(=O)C4=CC5=C(C=C4)OCCO5" }, { 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 { 13, 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 "383.03983363" } }, count { heavy-atom 26, 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 } } }