PC-Compounds ::= { { id { id cid 6889520 }, 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, 51, 52, 53 }, element { s, s, o, o, o, o, n, n, n, n, n, c, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 12, 12, 13, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 31, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 3, 4, 12, 16, 16, 27, 30, 33, 31, 34, 11, 14, 15, 13, 17, 14, 18, 15, 35, 36, 22, 13, 15, 14, 19, 18, 20, 21, 25, 37, 23, 38, 24, 39, 26, 40, 24, 41, 42, 27, 43, 28, 29, 44, 30, 45, 32, 46, 31, 32, 47, 48, 49, 50, 51, 52, 53 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, double, single, double, double, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 11, ltop -1, lbottom 7, right 22, rtop 26, rbottom 40, parity same, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, conformers { { x { { 67889, 10, -4 }, { 65132, 10, -4 }, { 77395, 10, -4 }, { 58384, 10, -4 }, { 70531, 10, -4 }, { 90101, 10, -4 }, { 64783, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 80619, 10, -4 }, { 67889, 10, -4 }, { 64783, 10, -4 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 70619, 10, -4 }, { 70996, 10, -4 }, { 38, 10, -1 }, { 38, 10, -1 }, { 80512, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 77674, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 80529, 10, -4 }, { 80781, 10, -4 }, { 71024, 10, -4 }, { 74103, 10, -4 }, { 90566, 10, -4 }, { 77209, 10, -4 }, { 86994, 10, -4 }, { 93673, 10, -4 }, { 73638, 10, -4 }, { 99886, 10, -4 }, { 83719, 10, -4 }, { 83719, 10, -4 }, { 85521, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 81815, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 85551, 10, -4 }, { 69118, 10, -4 }, { 68036, 10, -4 }, { 94707, 10, -4 }, { 9974, 10, -3 }, { 67744, 10, -4 }, { 75564, 10, -4 }, { 79531, 10, -4 }, { 98608, 10, -4 }, { 105953, 10, -4 }, { 101165, 10, -4 } }, y { { 27442, 10, -4 }, { 45047, 10, -4 }, { 24335, 10, -4 }, { 30548, 10, -4 }, { -43622, 10, -4 }, { -47746, 10, -4 }, { 1842, 10, -4 }, { 19889, 10, -4 }, { -111, 10, -4 }, { 9889, 10, -4 }, { -7663, 10, -4 }, { 17936, 10, -4 }, { 14889, 10, -4 }, { 4889, 10, -4 }, { 9889, 10, -4 }, { 36947, 10, -4 }, { 14889, 10, -4 }, { 4889, 10, -4 }, { 40021, 10, -4 }, { 20236, 10, -4 }, { -457, 10, -4 }, { -9726, 10, -4 }, { 15097, 10, -4 }, { 4681, 10, -4 }, { 50021, 10, -4 }, { -19231, 10, -4 }, { 53127, 10, -4 }, { -26674, 10, -4 }, { -21293, 10, -4 }, { -36179, 10, -4 }, { -38241, 10, -4 }, { -30798, 10, -4 }, { -53127, 10, -4 }, { -49809, 10, -4 }, { 452, 10, -3 }, { 15258, 10, -4 }, { 36368, 10, -4 }, { 26435, 10, -4 }, { -6657, 10, -4 }, { -5111, 10, -4 }, { 18218, 10, -4 }, { 156, 10, -3 }, { 53656, 10, -4 }, { 59027, 10, -4 }, { -25395, 10, -4 }, { -16678, 10, -4 }, { -32077, 10, -4 }, { -55053, 10, -4 }, { -5902, 10, -3 }, { -51201, 10, -4 }, { -55875, 10, -4 }, { -51087, 10, -4 }, { -43742, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 7, 7, 8, 8, 9, 9, 12, 12, 13, 16, 17, 17, 18, 19, 20, 21, 23, 25, 26, 26, 28, 29, 30, 31 }, aid2 { 16, 27, 14, 15, 13, 17, 14, 18, 13, 15, 14, 19, 18, 20, 21, 25, 23, 24, 24, 27, 28, 29, 30, 32, 31, 32 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 84, 10, 1 } }, { 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 9 }, { 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 6 }, { 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 '00000371E07BB8006000000000000000000000000001624000003C60 80000000000058B1FE00001E04180000000C0CC5DF06B3F7BE48140AA40336636470D38DAD213A B05D983C36FC988D6EE2E4F9DB94342E7CC813EAE82790C0100E20000100000040204000020000 008040000000000000'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 "1-[(E)-(3,4-dimethoxyphenyl)methyleneamino]-3-(2-thienylsu lfonyl)pyrrolo[3,2-b]quinoxalin-2-amine" }, { 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 "1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-thiophen-2 -ylsulfonyl-2-pyrrolo[3,2-b]quinoxalinamine" }, { 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 "1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-thi ophen-2-ylsulfonylpyrrolo[3,2-b]quinoxalin-2-amine" }, { 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 "1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-thiophen-2 -ylsulfonylpyrrolo[3,2-b]quinoxalin-2-amine" }, { 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 "1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-thiophen-2 -ylsulfonyl-pyrrolo[3,2-b]quinoxalin-2-amine" }, { 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 "[3-(2-thienylsulfonyl)-1-[(E)-veratrylideneamino]pyrrolo[3 ,2-b]quinoxalin-2-yl]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H19N5O4S2/c1-31-17-10-9-14(12-18(17)32-2)13-25 -28-22(24)21(34(29,30)19-8-5-11-33-19)20-23(28)27-16-7-4-3-6-15(16)26-20/h3-13 H,24H2,1-2H3/b25-13+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JJXANODGAGQYSU-DHRITJCHSA-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 "493.08784645" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H19N5O4S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "493.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C(C=C1)C=NN2C(=C(C3=NC4=CC=CC=C4N=C32)S(=O)(=O)C5 =CC=CS5)N)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C(C=C1)/C=N/N2C(=C(C3=NC4=CC=CC=C4N=C32)S(=O)(=O) C5=CC=CS5)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 "2021.05.07" }, value fval { 158, 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 "493.08784645" } }, count { heavy-atom 34, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }