PC-Compounds ::= { { id { id cid 16219401 }, 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 }, element { o, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 8, 9, 9, 9, 10, 11, 12, 13, 13, 14, 14, 16, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21 }, aid2 { 15, 7, 8, 16, 12, 15, 29, 11, 21, 6, 8, 10, 7, 13, 14, 22, 10, 11, 15, 23, 12, 19, 17, 24, 18, 25, 26, 27, 28, 18, 30, 31, 20, 32, 21, 33, 34 }, order { double, single, single, single, single, single, single, single, double, single, double, single, single, double, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single } }, stereo { planar { left 9, ltop 11, lbottom 15, right 10, rtop 5, rbottom 23, 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 }, conformers { { x { { 62619, 10, -4 }, { 75675, 10, -4 }, { 46783, 10, -4 }, { 2866, 10, -3 }, { 59674, 10, -4 }, { 63726, 10, -4 }, { 73667, 10, -4 }, { 67044, 10, -4 }, { 46783, 10, -4 }, { 49889, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 5969, 10, -3 }, { 79573, 10, -4 }, { 52619, 10, -4 }, { 84789, 10, -4 }, { 65596, 10, -4 }, { 75537, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 66375, 10, -4 }, { 45749, 10, -4 }, { 53526, 10, -4 }, { 85737, 10, -4 }, { 82238, 10, -4 }, { 9044, 10, -3 }, { 8734, 10, -3 }, { 48709, 10, -4 }, { 63094, 10, -4 }, { 79199, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { -15986, 10, -4 }, { 1891, 10, -4 }, { -24033, 10, -4 }, { -5986, 10, -4 }, { 3629, 10, -4 }, { 12707, 10, -4 }, { 11627, 10, -4 }, { -3042, 10, -4 }, { -7938, 10, -4 }, { 1567, 10, -4 }, { -10986, 10, -4 }, { -20986, 10, -4 }, { 21856, 10, -4 }, { 19697, 10, -4 }, { -15986, 10, -4 }, { -2223, 10, -4 }, { 29926, 10, -4 }, { 28846, 10, -4 }, { -25986, 10, -4 }, { -20986, 10, -4 }, { -10986, 10, -4 }, { -9206, 10, -4 }, { 6182, 10, -4 }, { 22526, 10, -4 }, { 19028, 10, -4 }, { -7874, 10, -4 }, { -4775, 10, -4 }, { 3427, 10, -4 }, { -29926, 10, -4 }, { 35599, 10, -4 }, { 3385, 10, -3 }, { -32186, 10, -4 }, { -24086, 10, -4 }, { -7886, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 4, 4, 5, 5, 6, 6, 7, 9, 11, 12, 13, 14, 17, 19, 20 }, aid2 { 7, 8, 11, 21, 6, 8, 7, 13, 14, 10, 12, 19, 17, 18, 18, 20, 21 } } } } } }, 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 { 461, 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 2 }, { 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 1 }, { 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 '00000371C07B2000000000000000000000000000000162C000003C40 0000000000005801FC00001E00100000000C08C19E043EC0F3CC1000A803357754008280203112 2008D8213874D80860FAC0D591942008609400C8C9871C88C08E80000000000200000000000000 040000000000000000'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-[(1-methylindol-3-yl)methylene]-1H-pyrrolo[3,2-b]pyridin -2-one" }, { 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-[(1-methyl-3-indolyl)methylidene]-1H-pyrrolo[3,2-b]pyrid in-2-one" }, { 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-[(1-methylindol-3-yl)methylidene]-1H-pyrrolo[3,2- b]pyridin-2-one" }, { 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-[(1-methylindol-3-yl)methylidene]-1H-pyrrolo[3,2-b]pyrid in-2-one" }, { 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-[(1-methylindol-3-yl)methylidene]-1H-pyrrolo[3,2-b]pyrid in-2-one" }, { 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-[(1-methylindol-3-yl)methylene]-1H-pyrrolo[3,2-b]pyridin -2-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C17H13N3O/c1-20-10-11(12-5-2-3-7-15(12)20)9-13-16 -14(19-17(13)21)6-4-8-18-16/h2-10H,1H3,(H,19,21)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "NXNQLECPAXXYTR-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 { 19, 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 "275.105862047" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C17H13N3O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "275.30" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1C=C(C2=CC=CC=C21)C=C3C4=C(C=CC=N4)NC3=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1C=C(C2=CC=CC=C21)C=C3C4=C(C=CC=N4)NC3=O" }, { 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 { 469, 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 "275.105862047" } }, count { heavy-atom 21, 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 } } }