PC-Compounds ::= { { id { id cid 53239952 }, 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 }, element { s, o, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 11, 11, 12, 12, 13, 15, 15, 16, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25 }, aid2 { 3, 4, 8, 21, 14, 10, 14, 27, 13, 19, 20, 17, 18, 31, 42, 43, 10, 11, 12, 15, 14, 17, 13, 26, 16, 16, 28, 29, 30, 22, 23, 32, 33, 34, 35, 36, 37, 24, 25, 24, 38, 25, 39, 40, 41 }, order { double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single } }, stereo { planar { left 11, ltop 9, lbottom 14, right 17, rtop 7, rbottom 30, parity any, type planar } }, 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 }, conformers { { x { { 89421, 10, -4 }, { 79939, 10, -4 }, { 98927, 10, -4 }, { 79916, 10, -4 }, { 64103, 10, -4 }, { 2866, 10, -3 }, { 76995, 10, -4 }, { 92528, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 64103, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 69939, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 6721, 10, -3 }, { 80102, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 86315, 10, -4 }, { 73423, 10, -4 }, { 89887, 10, -4 }, { 7653, 10, -3 }, { 92993, 10, -4 }, { 45981, 10, -4 }, { 66029, 10, -4 }, { 45981, 10, -4 }, { 31951, 10, -4 }, { 63069, 10, -4 }, { 81136, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 3486, 10, -3 }, { 2866, 10, -3 }, { 2246, 10, -3 }, { 67356, 10, -4 }, { 94027, 10, -4 }, { 72389, 10, -4 }, { 9906, 10, -3 }, { 98595, 10, -4 }, { 88387, 10, -4 } }, y { { 28728, 10, -4 }, { -28907, 10, -4 }, { 25622, 10, -4 }, { 31835, 10, -4 }, { -36955, 10, -4 }, { -18907, 10, -4 }, { -9293, 10, -4 }, { 38233, 10, -4 }, { -23907, 10, -4 }, { -33907, 10, -4 }, { -2086, 10, -3 }, { -18907, 10, -4 }, { -23907, 10, -4 }, { -28907, 10, -4 }, { -38907, 10, -4 }, { -33907, 10, -4 }, { -11355, 10, -4 }, { 212, 10, -4 }, { -23907, 10, -4 }, { -8907, 10, -4 }, { 19223, 10, -4 }, { 7656, 10, -4 }, { 2275, 10, -4 }, { 17161, 10, -4 }, { 1178, 10, -3 }, { -12707, 10, -4 }, { -42848, 10, -4 }, { -45107, 10, -4 }, { -37007, 10, -4 }, { -674, 10, -3 }, { -13907, 10, -4 }, { -18538, 10, -4 }, { -27007, 10, -4 }, { -29277, 10, -4 }, { -8907, 10, -4 }, { -2707, 10, -4 }, { -8907, 10, -4 }, { 6377, 10, -4 }, { -234, 10, -3 }, { 21775, 10, -4 }, { 13058, 10, -4 }, { 39512, 10, -4 }, { 42848, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 10, 11, 12, 13, 15, 18, 18, 21, 21, 22, 23 }, aid2 { 10, 12, 15, 17, 13, 16, 16, 22, 23, 24, 25, 24, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 633, 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 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, value ival 4 }, { 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 '00000371E07BB0004000000000000000000000000001600000003060 00000000000058014000001E04104000000C08C1D80432C183C00002880225565070C200102102 000888990864C8082032C09591842008609400C8C8C71C89809E00048040000200000009008000 040000000000000000'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 "4-[[5-(dimethylamino)-2-oxo-indolin-3-ylidene]methylamino] benzenesulfonamide" }, { 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-[[5-(dimethylamino)-2-oxo-1H-indol-3-ylidene]methylamino ]benzenesulfonamide" }, { 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 "4-[[5-(dimethylamino)-2-oxo-1H-indol-3-ylidene]meth ylamino]benzenesulfonamide" }, { 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 "4-[[5-(dimethylamino)-2-oxo-1H-indol-3-ylidene]methylamino ]benzenesulfonamide" }, { 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 "4-[[5-(dimethylamino)-2-oxidanylidene-1H-indol-3-ylidene]m ethylamino]benzenesulfonamide" }, { 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-[[5-(dimethylamino)-2-keto-indolin-3-ylidene]methylamino ]benzenesulfonamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C17H18N4O3S/c1-21(2)12-5-8-16-14(9-12)15(17(22)20 -16)10-19-11-3-6-13(7-4-11)25(18,23)24/h3-10,19H,1-2H3,(H,20,22)(H2,18,23,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "XHBOHQMIFHBKMM-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 { 13, 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 "358.10996162" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C17H18N4O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "358.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN(C)C1=CC2=C(C=C1)NC(=O)C2=CNC3=CC=C(C=C3)S(=O)(=O)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN(C)C1=CC2=C(C=C1)NC(=O)C2=CNC3=CC=C(C=C3)S(=O)(=O)N" }, { 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 { 113, 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 "358.10996162" } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers -1 } } }