PC-Compounds ::= { { id { id cid 6869728 }, 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 }, element { s, s, 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, 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, 6, 7, 7, 8, 8, 9, 9, 9, 10, 11, 11, 12, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31 }, aid2 { 3, 4, 11, 15, 15, 25, 29, 46, 10, 13, 14, 12, 16, 13, 17, 14, 32, 33, 24, 12, 14, 13, 18, 17, 19, 20, 23, 34, 21, 35, 22, 36, 22, 37, 38, 25, 39, 26, 40, 41, 27, 28, 29, 42, 30, 43, 31, 31, 44, 45 }, order { double, double, 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, double, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 10, ltop -1, lbottom 6, right 24, 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 }, conformers { { x { { 67889, 10, -4 }, { 65132, 10, -4 }, { 77395, 10, -4 }, { 58384, 10, -4 }, { 70531, 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 }, { 2, 10, 0 }, { 2, 10, 0 }, { 80529, 10, -4 }, { 77674, 10, -4 }, { 71024, 10, -4 }, { 80781, 10, -4 }, { 74103, 10, -4 }, { 90566, 10, -4 }, { 77209, 10, -4 }, { 93673, 10, -4 }, { 86994, 10, -4 }, { 83719, 10, -4 }, { 83719, 10, -4 }, { 85521, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 85551, 10, -4 }, { 81815, 10, -4 }, { 69118, 10, -4 }, { 68036, 10, -4 }, { 94707, 10, -4 }, { 9974, 10, -3 }, { 8892, 10, -3 }, { 72457, 10, -4 } }, y { { 25636, 10, -4 }, { 43241, 10, -4 }, { 22529, 10, -4 }, { 28742, 10, -4 }, { -45428, 10, -4 }, { 36, 10, -4 }, { 18083, 10, -4 }, { -1917, 10, -4 }, { 8083, 10, -4 }, { -9469, 10, -4 }, { 16131, 10, -4 }, { 13083, 10, -4 }, { 3083, 10, -4 }, { 8083, 10, -4 }, { 35141, 10, -4 }, { 13083, 10, -4 }, { 3083, 10, -4 }, { 38215, 10, -4 }, { 1843, 10, -3 }, { -2263, 10, -4 }, { 13291, 10, -4 }, { 2875, 10, -4 }, { 48215, 10, -4 }, { -11531, 10, -4 }, { 51321, 10, -4 }, { -21037, 10, -4 }, { -2848, 10, -3 }, { -23099, 10, -4 }, { -37985, 10, -4 }, { -32604, 10, -4 }, { -40047, 10, -4 }, { 2714, 10, -4 }, { 13452, 10, -4 }, { 34562, 10, -4 }, { 24629, 10, -4 }, { -8463, 10, -4 }, { 16412, 10, -4 }, { -246, 10, -4 }, { 5185, 10, -3 }, { -6917, 10, -4 }, { 57221, 10, -4 }, { -27201, 10, -4 }, { -18484, 10, -4 }, { -33883, 10, -4 }, { -4594, 10, -3 }, { -51321, 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, 6, 6, 7, 7, 8, 8, 11, 11, 12, 15, 16, 16, 17, 18, 19, 20, 21, 23, 26, 26, 27, 28, 29, 30 }, aid2 { 15, 25, 13, 14, 12, 16, 13, 17, 12, 14, 13, 18, 17, 19, 20, 23, 21, 22, 22, 25, 27, 28, 29, 30, 31, 31 } } } } } }, 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 { 776, 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 8 }, { 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 2 }, { 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 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 "2021.10.14" }, value binary '00000371C07BB0006000000000000000000000000001624000003C60 80000000000058B1FE00001E04180800000C0CC5DF04B1F7BE48120AA40336636470D385AD213A B05D983C367C98886EE2E2D9D394740C7CC813E8D82790C0100E00000100000000200000020000 000040000000000000'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 "3-[(E)-[2-amino-3-(2-thienylsulfonyl)pyrrolo[3,2-b]quinoxa lin-1-yl]iminomethyl]phenol" }, { 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 "3-[(E)-(2-amino-3-thiophen-2-ylsulfonyl-1-pyrrolo[3,2-b]qu inoxalinyl)iminomethyl]phenol" }, { 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 "3-[(E)-(2-amino-3-thiophen-2-ylsulfonylpyrrolo[3,2- b]quinoxalin-1-yl)iminomethyl]phenol" }, { 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 "3-[(E)-(2-amino-3-thiophen-2-ylsulfonylpyrrolo[3,2-b]quino xalin-1-yl)iminomethyl]phenol" }, { 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 "3-[(E)-(2-azanyl-3-thiophen-2-ylsulfonyl-pyrrolo[3,2-b]qui noxalin-1-yl)iminomethyl]phenol" }, { 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 "3-[(E)-[2-amino-3-(2-thienylsulfonyl)pyrrolo[3,2-b]quinoxa lin-1-yl]iminomethyl]phenol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C21H15N5O3S2/c22-20-19(31(28,29)17-9-4-10-30-17)1 8-21(25-16-8-2-1-7-15(16)24-18)26(20)23-12-13-5-3-6-14(27)11-13/h1-12,27H,22H2 /b23-12+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "RVOOLNVVFOCGTD-FSJBWODESA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 38, 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 "449.06163170" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H15N5O3S2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "449.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C2C(=C1)N=C3C(=C(N(C3=N2)N=CC4=CC(=CC=C4)O)N)S(=O)(= O)C5=CC=CS5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C2C(=C1)N=C3C(=C(N(C3=N2)/N=C/C4=CC(=CC=C4)O)N)S(=O) (=O)C5=CC=CS5" }, { 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 { 16, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "449.06163170" } }, count { heavy-atom 31, 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 } } }