PC-Compounds ::= { { id { id cid 67895525 }, 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, o, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 10, 10, 10, 11, 12, 12, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22 }, aid2 { 9, 13, 5, 13, 24, 6, 14, 25, 6, 9, 11, 8, 9, 15, 13, 16, 11, 12, 17, 23, 14, 18, 26, 19, 27, 20, 28, 21, 29, 22, 30, 20, 31, 32, 22, 33, 34 }, order { double, double, single, single, single, single, single, single, double, single, single, single, single, double, single, double, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single } }, stereo { planar { left 5, ltop 3, lbottom 9, right 6, rtop 4, rbottom 11, 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 { { 4666, 10, -3 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 38, 10, -1 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 4666, 10, -3 }, { 72641, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 90241, 10, -4 }, { 90241, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 99301, 10, -4 }, { 99301, 10, -4 }, { 72641, 10, -4 }, { 6069, 10, -3 }, { 58612, 10, -4 }, { 72641, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 90169, 10, -4 }, { 90169, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 104659, 10, -4 }, { 104659, 10, -4 } }, y { { 17327, 10, -4 }, { -22673, 10, -4 }, { -7673, 10, -4 }, { 17327, 10, -4 }, { 2327, 10, -4 }, { 7327, 10, -4 }, { 2327, 10, -4 }, { -7673, 10, -4 }, { 7327, 10, -4 }, { 7327, 10, -4 }, { 2327, 10, -4 }, { 17327, 10, -4 }, { -12673, 10, -4 }, { 22327, 10, -4 }, { 7673, 10, -4 }, { -1302, 10, -3 }, { 198, 10, -3 }, { 22673, 10, -4 }, { 2535, 10, -4 }, { -7881, 10, -4 }, { 7119, 10, -4 }, { 17535, 10, -4 }, { -3873, 10, -4 }, { -10773, 10, -4 }, { 20427, 10, -4 }, { 28527, 10, -4 }, { 13873, 10, -4 }, { -1922, 10, -3 }, { -422, 10, -3 }, { 28873, 10, -4 }, { 5656, 10, -4 }, { -11002, 10, -4 }, { 3998, 10, -4 }, { 20656, 10, -4 } }, style { annotation { crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 7, 7, 8, 10, 10, 12, 15, 16, 17, 18, 19, 21 }, aid2 { 6, 8, 15, 16, 12, 17, 18, 19, 20, 21, 22, 20, 22 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 707, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 0 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371C07B30000000000000000000000000000000000000003C40 81000000000000B10000001E00100000000C0CC19804300082C000008802A55650008200002400 000888818804C80820328095318421086094008889C71D89808E80000000001000000000000000 200000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-(2H-isoquinolin-3-ylidene)isoquinoline-1,4-dione" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-(2H-isoquinolin-3-ylidene)isoquinoline-1,4-dione" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-(2H-isoquinolin-3-ylidene)isoquinoline-1,4-dione" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-(2H-isoquinolin-3-ylidene)isoquinoline-1,4-dione" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-(2H-isoquinolin-3-ylidene)isoquinoline-1,4-dione" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-(2H-isoquinolin-3-ylidene)isoquinoline-1,4-quinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C18H12N2O2/c21-17-13-7-3-4-8-14(13)18(22)20-16(17 )15-9-11-5-1-2-6-12(11)10-19-15/h1-10,19H,(H,20,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "QAOVSAGOSGTMTM-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 24, 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 "288.089877630" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C18H12N2O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "288.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC=C2C(=C1)C(=O)C(=C3C=C4C=CC=CC4=CN3)NC2=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC=C2C(=C1)C(=O)C(=C3C=C4C=CC=CC4=CN3)NC2=O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 582, 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 "288.089877630" } }, count { heavy-atom 22, 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 } } }