PC-Compounds ::= { { id { id cid 16195481 }, 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 }, element { s, s, o, o, o, o, n, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 3, 4, 4, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 24, 25, 27, 27, 27, 28, 28, 28 }, aid2 { 5, 6, 10, 21, 26, 22, 27, 23, 28, 12, 15, 33, 16, 26, 38, 15, 26, 41, 42, 12, 14, 29, 30, 31, 32, 15, 16, 17, 18, 19, 20, 22, 34, 24, 35, 25, 36, 23, 37, 24, 25, 23, 39, 40, 43, 44, 45, 46, 47, 48 }, order { double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { 98602, 10, -4 }, { 72622, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 93602, 10, -4 }, { 103603, 10, -4 }, { 55301, 10, -4 }, { 55301, 10, -4 }, { 63961, 10, -4 }, { 107263, 10, -4 }, { 63961, 10, -4 }, { 63961, 10, -4 }, { 46641, 10, -4 }, { 72622, 10, -4 }, { 55301, 10, -4 }, { 46641, 10, -4 }, { 37702, 10, -4 }, { 81282, 10, -4 }, { 72622, 10, -4 }, { 37702, 10, -4 }, { 89942, 10, -4 }, { 28641, 10, -4 }, { 28641, 10, -4 }, { 89942, 10, -4 }, { 81282, 10, -4 }, { 63961, 10, -4 }, { 20038, 10, -4 }, { 20038, 10, -4 }, { 57856, 10, -4 }, { 61841, 10, -4 }, { 70067, 10, -4 }, { 66082, 10, -4 }, { 49932, 10, -4 }, { 37773, 10, -4 }, { 81282, 10, -4 }, { 67252, 10, -4 }, { 37773, 10, -4 }, { 55301, 10, -4 }, { 95312, 10, -4 }, { 81282, 10, -4 }, { 107263, 10, -4 }, { 112632, 10, -4 }, { 13839, 10, -4 }, { 20062, 10, -4 }, { 26238, 10, -4 }, { 26238, 10, -4 }, { 20062, 10, -4 }, { 13839, 10, -4 } }, y { { -32021, 10, -4 }, { 32979, 10, -4 }, { 12738, 10, -4 }, { 33221, 10, -4 }, { -40681, 10, -4 }, { -2336, 10, -3 }, { 2979, 10, -4 }, { 32979, 10, -4 }, { 17979, 10, -4 }, { -37021, 10, -4 }, { -12021, 10, -4 }, { -2021, 10, -4 }, { 17979, 10, -4 }, { -17021, 10, -4 }, { 12979, 10, -4 }, { 27979, 10, -4 }, { 12633, 10, -4 }, { -12021, 10, -4 }, { -27021, 10, -4 }, { 33326, 10, -4 }, { -27021, 10, -4 }, { 17771, 10, -4 }, { 28187, 10, -4 }, { -17021, 10, -4 }, { -32021, 10, -4 }, { 27979, 10, -4 }, { 2738, 10, -4 }, { 43221, 10, -4 }, { -10944, 10, -4 }, { -17847, 10, -4 }, { -3097, 10, -4 }, { 3805, 10, -4 }, { -121, 10, -4 }, { 6433, 10, -4 }, { -5821, 10, -4 }, { -30121, 10, -4 }, { 39526, 10, -4 }, { 39179, 10, -4 }, { -13921, 10, -4 }, { -38221, 10, -4 }, { -43221, 10, -4 }, { -33921, 10, -4 }, { 2714, 10, -4 }, { -3462, 10, -4 }, { 2762, 10, -4 }, { 43197, 10, -4 }, { 49421, 10, -4 }, { 43245, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 9, 13, 13, 13, 14, 14, 16, 17, 18, 19, 20, 21, 21, 22 }, aid2 { 16, 26, 15, 26, 15, 16, 17, 18, 19, 20, 22, 24, 25, 23, 24, 25, 23 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 686, 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 "2021.10.14" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 7 }, { 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 "2021.10.14" }, value binary '00000371E07BB8006000000000000000000000000000000000003060 80000000000000814000001E04104000000C0CC1D80633C782C00402A40226626470C208112122 090988982EEC988D26A2C4F99B84302A66D01BCAE827B0D0930E30400102000240006080020400 048000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[2-[(6,7-dimethoxy-2-thioxo-1H-quinazolin-4-yl)amino]eth yl]benzenesulfonamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[2-[(6,7-dimethoxy-2-sulfanylidene-1H-quinazolin-4-yl)am ino]ethyl]benzenesulfonamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[2-[(6,7-dimethoxy-2-sulfanylidene-1H-quinazolin- 4-yl)amino]ethyl]benzenesulfonamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[2-[(6,7-dimethoxy-2-sulfanylidene-1H-quinazolin-4-yl)am ino]ethyl]benzenesulfonamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[2-[(6,7-dimethoxy-2-sulfanylidene-1H-quinazolin-4-yl)am ino]ethyl]benzenesulfonamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[2-[(6,7-dimethoxy-2-thioxo-1H-quinazolin-4-yl)amino]eth yl]benzenesulfonamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C18H20N4O4S2/c1-25-15-9-13-14(10-16(15)26-2)21-18 (27)22-17(13)20-8-7-11-3-5-12(6-4-11)28(19,23)24/h3-6,9-10H,7-8H2,1-2H3,(H2,19 ,23,24)(H2,20,21,22,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "DQUACDHKSONRST-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 16, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "420.09259748" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C18H20N4O4S2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "420.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=C(C=C2C(=C1)C(=NC(=S)N2)NCCC3=CC=C(C=C3)S(=O)(=O)N)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=C(C=C2C(=C1)C(=NC(=S)N2)NCCC3=CC=C(C=C3)S(=O)(=O)N)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 156, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "420.09259748" } }, count { heavy-atom 28, 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 } } }