PC-Compounds ::= { { id { id cid 69615415 }, 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 }, element { o, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 17, 18, 18, 19, 20, 21, 22, 22, 22 }, aid2 { 21, 5, 6, 7, 8, 9, 6, 19, 8, 10, 9, 11, 12, 13, 14, 18, 23, 16, 24, 17, 25, 20, 26, 19, 27, 16, 17, 21, 28, 29, 20, 30, 31, 32, 22, 33, 34, 35 }, order { double, single, single, single, single, double, double, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, 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 }, conformers { { x { { 38, 10, -1 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 64783, 10, -4 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 29061, 10, -4 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 29061, 10, -4 }, { 64783, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 2, 10, 0 }, { 70619, 10, -4 }, { 2, 10, 0 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 29132, 10, -4 }, { 32631, 10, -4 }, { 6069, 10, -3 }, { 29132, 10, -4 }, { 66709, 10, -4 }, { 32631, 10, -4 }, { 6069, 10, -3 }, { 14643, 10, -4 }, { 76819, 10, -4 }, { 14643, 10, -4 }, { 58421, 10, -4 }, { 6069, 10, -3 }, { 52221, 10, -4 } }, y { { 32673, 10, -4 }, { -12327, 10, -4 }, { -32327, 10, -4 }, { -14279, 10, -4 }, { -17327, 10, -4 }, { -17327, 10, -4 }, { -2327, 10, -4 }, { -27327, 10, -4 }, { -27327, 10, -4 }, { -1198, 10, -3 }, { 2673, 10, -4 }, { 2673, 10, -4 }, { -32673, 10, -4 }, { -30374, 10, -4 }, { 17673, 10, -4 }, { 12673, 10, -4 }, { 12673, 10, -4 }, { -17118, 10, -4 }, { -22327, 10, -4 }, { -27535, 10, -4 }, { 27673, 10, -4 }, { 32673, 10, -4 }, { -578, 10, -3 }, { -427, 10, -4 }, { -427, 10, -4 }, { -38873, 10, -4 }, { -36267, 10, -4 }, { 15773, 10, -4 }, { 15773, 10, -4 }, { -13998, 10, -4 }, { -22327, 10, -4 }, { -30656, 10, -4 }, { 27304, 10, -4 }, { 35773, 10, -4 }, { 38043, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 3, 3, 4, 4, 5, 5, 7, 7, 8, 9, 10, 11, 12, 13, 14, 15, 15, 18 }, aid2 { 5, 6, 8, 9, 6, 19, 8, 10, 11, 12, 13, 14, 18, 16, 17, 20, 19, 16, 17, 20 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 419, 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 3 }, { 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 0 }, { 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 2 }, { 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 '00000371C07B20000000000000000000000000000001600000003C60 80000000000058B1D000001E00000000000C0CC19F043FF0BF0C1000A803B677640082802D3512 A009D8213874D88868F2C0DDD1942508688002C8C9A71889809E08000000000000201000000000 000040000000000000'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-(4-pyrrolo[2,3-b]quinoxalin-9-ylphenyl)ethanone" }, { 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-[4-(9-pyrrolo[2,3-b]quinoxalinyl)phenyl]ethanone" }, { 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-(4-pyrrolo[2,3-b]quinoxalin-9-ylphenyl)ethanone" }, { 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-(4-pyrrolo[2,3-b]quinoxalin-9-ylphenyl)ethanone" }, { 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-(4-pyrrolo[2,3-b]quinoxalin-9-ylphenyl)ethanone" }, { 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 "1-(4-pyrrolo[2,3-b]quinoxalin-9-ylphenyl)ethanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C18H13N3O/c1-12(22)13-6-8-14(9-7-13)21-17-5-3-2-4 -15(17)20-16-10-11-19-18(16)21/h2-11H,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DIHSSHUEXNVWFH-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 { 28, 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 "287.105862047" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H13N3O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "287.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=O)C1=CC=C(C=C1)N2C3=CC=CC=C3N=C4C2=NC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=O)C1=CC=C(C=C1)N2C3=CC=CC=C3N=C4C2=NC=C4" }, { 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 { 478, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "287.105862047" } }, count { heavy-atom 22, 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 } } }