PC-Compounds ::= { { id { id cid 1348667 }, 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, 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, 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, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 11, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 31, 32, 33 }, aid2 { 2, 3, 9, 14, 24, 10, 12, 13, 10, 24, 36, 11, 16, 12, 17, 10, 11, 12, 15, 34, 35, 18, 19, 20, 21, 17, 22, 23, 27, 37, 28, 38, 29, 39, 30, 40, 25, 41, 26, 42, 31, 26, 43, 44, 32, 45, 32, 46, 33, 47, 33, 48, 49, 50, 51, 52, 53 }, order { double, double, single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, double, double, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, 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, 49, 50, 51, 52, 53 }, conformers { { x { { 64451, 10, -4 }, { 74446, 10, -4 }, { 54457, 10, -4 }, { 86543, 10, -4 }, { 64783, 10, -4 }, { 80619, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 64783, 10, -4 }, { 70619, 10, -4 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 67889, 10, -4 }, { 64119, 10, -4 }, { 77674, 10, -4 }, { 38, 10, -1 }, { 38, 10, -1 }, { 55298, 10, -4 }, { 72609, 10, -4 }, { 84353, 10, -4 }, { 80781, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 88279, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 54966, 10, -4 }, { 72277, 10, -4 }, { 94138, 10, -4 }, { 90566, 10, -4 }, { 97676, 10, -4 }, { 63456, 10, -4 }, { 97245, 10, -4 }, { 61751, 10, -4 }, { 67684, 10, -4 }, { 83719, 10, -4 }, { 50034, 10, -4 }, { 78078, 10, -4 }, { 82427, 10, -4 }, { 7664, 10, -3 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 49497, 10, -4 }, { 77541, 10, -4 }, { 98279, 10, -4 }, { 92492, 10, -4 }, { 95556, 10, -4 }, { 103502, 10, -4 }, { 99797, 10, -4 }, { 6325, 10, -3 }, { 103311, 10, -4 } }, y { { 962, 10, -3 }, { 9952, 10, -4 }, { 9289, 10, -4 }, { 7854, 10, -4 }, { -16469, 10, -4 }, { -8422, 10, -4 }, { 1578, 10, -4 }, { -18422, 10, -4 }, { -374, 10, -4 }, { -8422, 10, -4 }, { -3422, 10, -4 }, { -13422, 10, -4 }, { -25974, 10, -4 }, { 19615, 10, -4 }, { -28036, 10, -4 }, { -3422, 10, -4 }, { -13422, 10, -4 }, { 24325, 10, -4 }, { 24899, 10, -4 }, { -20593, 10, -4 }, { -37542, 10, -4 }, { 1925, 10, -4 }, { -18768, 10, -4 }, { -1994, 10, -4 }, { -3213, 10, -4 }, { -1363, 10, -3 }, { 34319, 10, -4 }, { 34894, 10, -4 }, { -22656, 10, -4 }, { -39604, 10, -4 }, { -5414, 10, -4 }, { 39604, 10, -4 }, { -32161, 10, -4 }, { -26848, 10, -4 }, { -32171, 10, -4 }, { -13791, 10, -4 }, { 21048, 10, -4 }, { 21979, 10, -4 }, { -147, 10, -2 }, { -42156, 10, -4 }, { 8125, 10, -4 }, { -24968, 10, -4 }, { -93, 10, -4 }, { -1675, 10, -3 }, { 37239, 10, -4 }, { 3817, 10, -3 }, { -18041, 10, -4 }, { -45497, 10, -4 }, { -1124, 10, -3 }, { -7534, 10, -4 }, { 412, 10, -4 }, { 458, 10, -2 }, { -33439, 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, aromatic }, aid1 { 5, 5, 7, 7, 8, 8, 9, 9, 11, 14, 14, 15, 15, 16, 16, 17, 18, 19, 20, 21, 22, 23, 25, 27, 28, 29, 30 }, aid2 { 10, 12, 11, 16, 12, 17, 10, 11, 12, 18, 19, 20, 21, 17, 22, 23, 27, 28, 29, 30, 25, 26, 26, 32, 32, 33, 33 } } } } } }, 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 { 788, 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 5 }, { 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 1 }, { 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 5 }, { 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 '00000371E07BB0004000000000000000000000000001600000003C60 C1000000000058B1FE00001E04100000000C08C1DF0433F1BFCC100AA80327727470C2802D211A B009D83C3874988868E2E0D9D194240C689502E8C8271080000E00000000000000200000000000 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 "N-[3-(benzenesulfonyl)-1-benzyl-pyrrolo[3,2-b]quinoxalin-2 -yl]acetamide" }, { 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 "N-[3-(benzenesulfonyl)-1-(phenylmethyl)-2-pyrrolo[3,2-b]qu inoxalinyl]acetamide" }, { 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 "N-[3-(benzenesulfonyl)-1-benzylpyrrolo[3,2-b]quinox alin-2-yl]acetamide" }, { 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 "N-[3-(benzenesulfonyl)-1-benzylpyrrolo[3,2-b]quinoxalin-2- yl]acetamide" }, { 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 "N-[1-(phenylmethyl)-3-(phenylsulfonyl)pyrrolo[3,2-b]quinox alin-2-yl]ethanamide" }, { 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 "N-(1-benzyl-3-besyl-pyrrolo[3,2-b]quinoxalin-2-yl)acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C25H20N4O3S/c1-17(30)26-25-23(33(31,32)19-12-6-3- 7-13-19)22-24(28-21-15-9-8-14-20(21)27-22)29(25)16-18-10-4-2-5-11-18/h2-15H,16 H2,1H3,(H,26,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "HWHGAONAPKWJIY-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 { 39, 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 "456.12561169" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C25H20N4O3S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "456.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(=O)NC1=C(C2=NC3=CC=CC=C3N=C2N1CC4=CC=CC=C4)S(=O)(=O)C5= CC=CC=C5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(=O)NC1=C(C2=NC3=CC=CC=C3N=C2N1CC4=CC=CC=C4)S(=O)(=O)C5= CC=CC=C5" }, { 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 { 102, 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 "456.12561169" } }, count { heavy-atom 33, 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 } } }