PC-Compounds ::= { { id { id cid 5338190 }, 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 }, element { o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 8, 9, 16, 5, 8, 9, 14, 23, 7, 8, 10, 9, 11, 12, 21, 13, 22, 13, 24, 25, 15, 26, 16, 17, 18, 19, 27, 20, 28, 20, 29, 30 }, order { double, double, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 14, ltop 5, lbottom 26, right 15, rtop 16, rbottom 17, 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 }, conformers { { x { { 49889, 10, -4 }, { 49889, 10, -4 }, { 77619, 10, -4 }, { 52619, 10, -4 }, { 62619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 46783, 10, -4 }, { 46783, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 67619, 10, -4 }, { 77619, 10, -4 }, { 82619, 10, -4 }, { 82619, 10, -4 }, { 92619, 10, -4 }, { 92619, 10, -4 }, { 97619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 65719, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 64519, 10, -4 }, { 79519, 10, -4 }, { 95719, 10, -4 }, { 95719, 10, -4 }, { 103819, 10, -4 } }, y { { -17552, 10, -4 }, { 17552, 10, -4 }, { 866, 10, -3 }, { 0, 10, 0 }, { 0, 10, 0 }, { -5, 10, -1 }, { 5, 10, -1 }, { -8047, 10, -4 }, { 8047, 10, -4 }, { -1, 10, 0 }, { 1, 10, 0 }, { -5, 10, -1 }, { 5, 10, -1 }, { -866, 10, -3 }, { -866, 10, -3 }, { 0, 10, 0 }, { -1732, 10, -3 }, { 0, 10, 0 }, { -1732, 10, -3 }, { -866, 10, -3 }, { -162, 10, -2 }, { 162, 10, -2 }, { 5369, 10, -4 }, { -81, 10, -2 }, { 81, 10, -2 }, { -1403, 10, -3 }, { -2269, 10, -3 }, { 5369, 10, -4 }, { -2269, 10, -3 }, { -866, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 10, 11, 12 }, aid2 { 7, 10, 11, 12, 13, 13 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.07.16" }, 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 { 536, 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 4 }, { 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 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 '00000371C07330000000000000000000000000000001600000003040 00000000000058010000001E00180000000C04C198043000826200008802A15650008200002400 001AA8810004C80820328095118421086084208889C71D88808E80000000001000000000000000 200000000000000000'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 "2-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]is oindoline-1,3-dione" }, { 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 "2-[[(Z)-(6-oxo-1-cyclohexa-2,4-dienylidene)methyl]amino]is oindole-1,3-dione" }, { 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 "2-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]a mino]isoindole-1,3-dione" }, { 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 "2-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]is oindole-1,3-dione" }, { 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 "2-[[(Z)-(6-oxidanylidenecyclohexa-2,4-dien-1-ylidene)methy l]amino]isoindole-1,3-dione" }, { 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 "2-[[(Z)-(6-ketocyclohexa-2,4-dien-1-ylidene)methyl]amino]i soindoline-1,3-quinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C15H10N2O3/c18-13-8-4-1-5-10(13)9-16-17-14(19)11- 6-2-3-7-12(11)15(17)20/h1-9,16H/b10-9-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "UETPNESQYPLOIP-KTKRTIGZSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 22, 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 "266.06914219" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C15H10N2O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "266.25" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C2C(=C1)C(=O)N(C2=O)NC=C3C=CC=CC3=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C2C(=C1)C(=O)N(C2=O)N/C=C\3/C=CC=CC3=O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 665, 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 "266.06914219" } }, count { heavy-atom 20, 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 } } }