PC-Compounds ::= { { id { id cid 59976640 }, 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 }, element { o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 10, 12, 13, 13, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 23 }, aid2 { 10, 4, 11, 12, 33, 34, 17, 35, 6, 7, 9, 10, 12, 13, 15, 9, 11, 16, 24, 11, 14, 14, 25, 26, 27, 28, 29, 30, 31, 32, 19, 20, 21, 22, 23, 21, 36, 22, 37, 38, 39, 40, 41, 42 }, order { double, single, double, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { planar { left 2, ltop -1, lbottom 4, right 11, rtop 8, rbottom 10, 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 }, conformers { { x { { 80622, 10, -4 }, { 63301, 10, -4 }, { 98106, 10, -4 }, { 54641, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 98222, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 98222, 10, -4 }, { 107282, 10, -4 }, { 107282, 10, -4 }, { 98106, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 80622, 10, -4 }, { 112639, 10, -4 }, { 112639, 10, -4 }, { 104305, 10, -4 }, { 98034, 10, -4 }, { 91906, 10, -4 }, { 66401, 10, -4 }, { 57932, 10, -4 }, { 60201, 10, -4 }, { 103439, 10, -4 }, { 92701, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 3732, 10, -3 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { -17673, 10, -4 }, { -7673, 10, -4 }, { -18019, 10, -4 }, { -2673, 10, -4 }, { 7327, 10, -4 }, { -2673, 10, -4 }, { 12674, 10, -4 }, { 7327, 10, -4 }, { 12327, 10, -4 }, { -7673, 10, -4 }, { -2673, 10, -4 }, { -802, 10, -3 }, { 7535, 10, -4 }, { -2881, 10, -4 }, { 22673, 10, -4 }, { 12327, 10, -4 }, { -7673, 10, -4 }, { -17673, 10, -4 }, { -2673, 10, -4 }, { -17673, 10, -4 }, { -7673, 10, -4 }, { -22673, 10, -4 }, { -22673, 10, -4 }, { 18527, 10, -4 }, { 10656, 10, -4 }, { -6002, 10, -4 }, { 22745, 10, -4 }, { 28873, 10, -4 }, { 22601, 10, -4 }, { 17696, 10, -4 }, { 15427, 10, -4 }, { 6958, 10, -4 }, { -21181, 10, -4 }, { -21057, 10, -4 }, { 3527, 10, -4 }, { 3527, 10, -4 }, { -20773, 10, -4 }, { -4573, 10, -4 }, { -28873, 10, -4 }, { -17304, 10, -4 }, { -25773, 10, -4 }, { -28042, 10, -4 } }, style { annotation { crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 5, 5, 6, 7, 12, 13, 17, 17, 18, 18, 19, 20 }, aid2 { 11, 6, 7, 12, 13, 14, 14, 19, 20, 21, 22, 21, 22 } } } } } }, 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 { 517, 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 4 }, { 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 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 80000000000000814000001E00180000000C0C81980032C080620000A803A47240009204002402 001888012064D808203A80959180218060980008C9471888C08E88000240001200001000048000 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 "8-amino-3,5-dimethyl-2-(p-tolylhydrazono)naphthalen-1-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 "8-amino-3,5-dimethyl-2-[(4-methylphenyl)hydrazinylidene]-1 -naphthalenone" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "8-amino-3,5-dimethyl-2-[(4-methylphenyl)hydrazinylidene]na phthalen-1-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "8-amino-3,5-dimethyl-2-[(4-methylphenyl)hydrazinylidene]na phthalen-1-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "8-azanyl-3,5-dimethyl-2-[(4-methylphenyl)hydrazinylidene]n aphthalen-1-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "8-amino-3,5-dimethyl-2-(p-tolylhydrazono)naphthalen-1-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/C19H19N3O/c1-11-4-7-14(8-5-11)21-22-18-13(3)10-15 -12(2)6-9-16(20)17(15)19(18)23/h4-10,21H,20H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "ZZJOJGLOVUNQDE-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 { 46, 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 "305.152812238" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C19H19N3O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "305.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=CC=C(C=C1)NN=C2C(=CC3=C(C=CC(=C3C2=O)N)C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=CC=C(C=C1)NN=C2C(=CC3=C(C=CC(=C3C2=O)N)C)C" }, { 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 { 675, 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 "305.152812238" } }, count { heavy-atom 23, 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 } } }