PC-Compounds ::= { { id { id cid 59895582 }, 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 }, element { o, n, n, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25 }, aid2 { 19, 3, 9, 41, 15, 5, 6, 10, 7, 11, 8, 12, 9, 13, 9, 14, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 16, 19, 17, 21, 20, 22, 19, 20, 23, 42, 24, 43, 25, 44, 45, 46, 47, 25, 48, 49 }, order { double, single, single, single, double, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 3, ltop -1, lbottom 2, right 15, rtop 16, rbottom 19, 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, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { 2866, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 6358, 10, -3 }, { 6358, 10, -3 }, { 2866, 10, -3 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 3112, 10, -3 }, { 3732, 10, -3 }, { 4352, 10, -3 }, { 51541, 10, -4 }, { 6001, 10, -3 }, { 57741, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 57741, 10, -4 }, { 6001, 10, -3 }, { 51541, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 31951, 10, -4 }, { 45981, 10, -4 }, { 63509, 10, -4 }, { 63509, 10, -4 }, { 3176, 10, -3 }, { 23291, 10, -4 }, { 2556, 10, -3 }, { 77998, 10, -4 }, { 77998, 10, -4 } }, y { { 17327, 10, -4 }, { 2327, 10, -4 }, { 7327, 10, -4 }, { -27673, 10, -4 }, { -22673, 10, -4 }, { -22673, 10, -4 }, { -12673, 10, -4 }, { -12673, 10, -4 }, { -7673, 10, -4 }, { -37673, 10, -4 }, { -27673, 10, -4 }, { -27673, 10, -4 }, { -7673, 10, -4 }, { -7673, 10, -4 }, { 17327, 10, -4 }, { 22327, 10, -4 }, { 32327, 10, -4 }, { 32327, 10, -4 }, { 22327, 10, -4 }, { 37327, 10, -4 }, { 1698, 10, -3 }, { 37673, 10, -4 }, { 37327, 10, -4 }, { 22118, 10, -4 }, { 32535, 10, -4 }, { -37673, 10, -4 }, { -43873, 10, -4 }, { -37673, 10, -4 }, { -33043, 10, -4 }, { -30773, 10, -4 }, { -22304, 10, -4 }, { -22304, 10, -4 }, { -30773, 10, -4 }, { -33043, 10, -4 }, { -13043, 10, -4 }, { -4573, 10, -4 }, { -2304, 10, -4 }, { -2304, 10, -4 }, { -4573, 10, -4 }, { -13043, 10, -4 }, { 5427, 10, -4 }, { 43527, 10, -4 }, { 1078, 10, -3 }, { 43873, 10, -4 }, { 42696, 10, -4 }, { 40427, 10, -4 }, { 31957, 10, -4 }, { 18998, 10, -4 }, { 35656, 10, -4 } }, style { annotation { crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 4, 4, 5, 6, 7, 8, 16, 16, 17, 21, 22, 24 }, aid2 { 15, 5, 6, 7, 8, 9, 9, 17, 21, 22, 24, 25, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, 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 { 563, 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 1 }, { 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 2 }, { 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 '00000371E07B20000000000000000000000000000000000000003060 80000000000000814000001E00180000000C0C81980032C080620000A803A47240009204002000 001888012044D80820B280959180200060880008C9871888C08EC8000240001200009000048000 240000000000000000'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-methyl-1-[(2,3,4,5,6-pentamethylphenyl)hydrazono]naphtha len-2-one" }, { 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-methyl-1-[(2,3,4,5,6-pentamethylphenyl)hydrazinylidene]- 2-naphthalenone" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-methyl-1-[(2,3,4,5,6-pentamethylphenyl)hydrazinylidene]n aphthalen-2-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-methyl-1-[(2,3,4,5,6-pentamethylphenyl)hydrazinylidene]n aphthalen-2-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-methyl-1-[(2,3,4,5,6-pentamethylphenyl)hydrazinylidene]n aphthalen-2-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-methyl-1-[(2,3,4,5,6-pentamethylphenyl)hydrazono]naphtha len-2-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C22H24N2O/c1-12-11-18-9-7-8-10-19(18)21(22(12)25) 24-23-20-16(5)14(3)13(2)15(4)17(20)6/h7-11,23H,1-6H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "VYWLMBQAKRUFOK-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 { 58, 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 "332.188863393" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C22H24N2O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "332.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=CC2=CC=CC=C2C(=NNC3=C(C(=C(C(=C3C)C)C)C)C)C1=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=CC2=CC=CC=C2C(=NNC3=C(C(=C(C(=C3C)C)C)C)C)C1=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 { 415, 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 "332.188863393" } }, count { heavy-atom 25, 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 } } }