PC-Compounds ::= { { id { id cid 59990162 }, 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, 50, 51, 52 }, 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, 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, 7, 8, 8, 9, 9, 10, 10, 10, 11, 12, 12, 13, 14, 16, 16, 17, 17, 18, 19, 19, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 28, 28, 28 }, aid2 { 15, 3, 14, 38, 13, 5, 6, 11, 15, 16, 12, 22, 8, 9, 21, 17, 19, 14, 23, 11, 13, 25, 29, 18, 26, 15, 20, 18, 30, 24, 28, 31, 20, 32, 33, 27, 34, 35, 36, 37, 39, 40, 41, 27, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, order { double, single, single, single, double, double, single, single, single, single, double, single, single, single, double, double, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 3, ltop -1, lbottom 2, right 13, rtop 10, rbottom 15, 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, 50, 51, 52 }, conformers { { x { { 89962, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 98622, 10, -4 }, { 98622, 10, -4 }, { 107561, 10, -4 }, { 38, 10, -1 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 116622, 10, -4 }, { 81301, 10, -4 }, { 55321, 10, -4 }, { 89962, 10, -4 }, { 107561, 10, -4 }, { 29061, 10, -4 }, { 116622, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 29061, 10, -4 }, { 107446, 10, -4 }, { 4666, 10, -3 }, { 2, 10, 0 }, { 72641, 10, -4 }, { 125263, 10, -4 }, { 2, 10, 0 }, { 29176, 10, -4 }, { 89962, 10, -4 }, { 10749, 10, -3 }, { 121979, 10, -4 }, { 4666, 10, -3 }, { 6069, 10, -3 }, { 29132, 10, -4 }, { 101246, 10, -4 }, { 107374, 10, -4 }, { 113645, 10, -4 }, { 63981, 10, -4 }, { 4046, 10, -3 }, { 4666, 10, -3 }, { 5286, 10, -3 }, { 14643, 10, -4 }, { 69541, 10, -4 }, { 67272, 10, -4 }, { 75741, 10, -4 }, { 122142, 10, -4 }, { 13062, 10, -3 }, { 128384, 10, -4 }, { 14643, 10, -4 }, { 35376, 10, -4 }, { 29248, 10, -4 }, { 22977, 10, -4 } }, y { { 125, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { -125, 10, -2 }, { -25, 10, -2 }, { -17847, 10, -4 }, { 25, 10, -2 }, { 125, 10, -2 }, { -25, 10, -2 }, { -125, 10, -2 }, { -175, 10, -2 }, { -12708, 10, -4 }, { -25, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { 2847, 10, -4 }, { 17847, 10, -4 }, { -2292, 10, -4 }, { 175, 10, -2 }, { 125, 10, -2 }, { -2847, 10, -4 }, { -27846, 10, -4 }, { -125, 10, -2 }, { 12708, 10, -4 }, { -175, 10, -2 }, { -17742, 10, -4 }, { 2292, 10, -4 }, { 27846, 10, -4 }, { -237, 10, -2 }, { 9046, 10, -4 }, { 829, 10, -4 }, { 237, 10, -2 }, { 156, 10, -2 }, { -9046, 10, -4 }, { -27774, 10, -4 }, { -34046, 10, -4 }, { -27918, 10, -4 }, { -87, 10, -2 }, { -125, 10, -2 }, { -187, 10, -2 }, { -125, 10, -2 }, { 15829, 10, -4 }, { -12131, 10, -4 }, { -206, 10, -2 }, { -22869, 10, -4 }, { -23099, 10, -4 }, { -20862, 10, -4 }, { -12384, 10, -4 }, { -829, 10, -4 }, { 27774, 10, -4 }, { 34046, 10, -4 }, { 27918, 10, -4 } }, style { annotation { crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 9, 12, 14, 16, 17, 19, 21, 24 }, aid2 { 13, 5, 6, 16, 12, 8, 9, 21, 17, 19, 14, 18, 20, 18, 24, 20, 27, 27 } } } } } }, 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 { 666, 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 C1000000000000C15400001E00180000000C0C81980032C0C0620000A803A47240009204002402 001888012064D808203280959180210060980008C9871888C08EC8000240001200009000048000 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 "2-[(1,5-dimethyl-2-naphthyl)hydrazono]-3,5,6-trimethyl-nap hthalen-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 "2-[(1,5-dimethyl-2-naphthalenyl)hydrazinylidene]-3,5,6-tri methyl-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 "2-[(1,5-dimethylnaphthalen-2-yl)hydrazinylidene]-3,5,6-tri methylnaphthalen-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 "2-[(1,5-dimethylnaphthalen-2-yl)hydrazinylidene]-3,5,6-tri methylnaphthalen-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 "2-[(1,5-dimethylnaphthalen-2-yl)hydrazinylidene]-3,5,6-tri methyl-naphthalen-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 "2-[(1,5-dimethyl-2-naphthyl)hydrazono]-3,5,6-trimethyl-nap hthalen-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/C25H24N2O/c1-14-9-10-21-22(17(14)4)13-16(3)24(25( 21)28)27-26-23-12-11-19-15(2)7-6-8-20(19)18(23)5/h6-13,26H,1-5H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "KLSNEYYQRFBQSN-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 { 67, 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 "368.188863393" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C25H24N2O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "368.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=C2C=CC(=C(C2=CC=C1)C)NN=C3C(=CC4=C(C3=O)C=CC(=C4C)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=C2C=CC(=C(C2=CC=C1)C)NN=C3C(=CC4=C(C3=O)C=CC(=C4C)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 { 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 "368.188863393" } }, count { heavy-atom 28, 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 } } }