PC-Compound ::= { id { id cid 1646507 }, 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, o, n, 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, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 21, 22, 22, 23, 23, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 31 }, aid2 { 7, 9, 24, 31, 4, 8, 20, 41, 20, 21, 7, 8, 13, 11, 10, 10, 14, 32, 12, 33, 15, 18, 15, 34, 16, 17, 35, 22, 36, 23, 37, 38, 39, 40, 21, 25, 27, 26, 28, 24, 42, 24, 43, 26, 44, 45, 29, 46, 30, 47, 30, 48, 49, 50, 51, 52 }, order { single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 3, ltop -1, lbottom 4, right 8, rtop 6, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, conformers { { x { { 63301, 10, -4 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 80901, 10, -4 }, { 89962, 10, -4 }, { 80901, 10, -4 }, { 45981, 10, -4 }, { 89962, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 98602, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 54802, 10, -4 }, { 36881, 10, -4 }, { 45821, 10, -4 }, { 368, 10, -2 }, { 2, 10, 0 }, { 49272, 10, -4 }, { 80829, 10, -4 }, { 80829, 10, -4 }, { 95319, 10, -4 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 101723, 10, -4 }, { 10396, 10, -3 }, { 95482, 10, -4 }, { 49272, 10, -4 }, { 3732, 10, -3 }, { 23291, 10, -4 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 60206, 10, -4 }, { 31548, 10, -4 }, { 45845, 10, -4 }, { 31419, 10, -4 }, { 262, 10, -2 }, { 2, 10, 0 }, { 138, 10, -2 } }, y { { 27846, 10, -4 }, { 42846, 10, -4 }, { -2154, 10, -4 }, { -7154, 10, -4 }, { -22154, 10, -4 }, { 12846, 10, -4 }, { 22846, 10, -4 }, { 7846, 10, -4 }, { 22846, 10, -4 }, { 12846, 10, -4 }, { 28193, 10, -4 }, { 23054, 10, -4 }, { 75, 10, -2 }, { 27846, 10, -4 }, { 12638, 10, -4 }, { 37846, 10, -4 }, { 22846, 10, -4 }, { 28088, 10, -4 }, { -37154, 10, -4 }, { -17154, 10, -4 }, { -32154, 10, -4 }, { 42846, 10, -4 }, { 27846, 10, -4 }, { 37846, 10, -4 }, { -32154, 10, -4 }, { -22154, 10, -4 }, { -47569, 10, -4 }, { -37222, 10, -4 }, { -52846, 10, -4 }, { -47638, 10, -4 }, { 52846, 10, -4 }, { 9746, 10, -4 }, { 34392, 10, -4 }, { 13, 10, -2 }, { 9517, 10, -4 }, { 40946, 10, -4 }, { 16646, 10, -4 }, { 2273, 10, -3 }, { 31208, 10, -4 }, { 33445, 10, -4 }, { -4054, 10, -4 }, { 49046, 10, -4 }, { 24746, 10, -4 }, { -35254, 10, -4 }, { -19054, 10, -4 }, { -50606, 10, -4 }, { -3406, 10, -3 }, { -59046, 10, -4 }, { -50717, 10, -4 }, { 52846, 10, -4 }, { 59046, 10, -4 }, { 52846, 10, -4 } }, style { annotation { aromatic, aromatic, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 3, 5, 5, 6, 6, 6, 7, 8, 9, 11, 12, 13, 14, 14, 16, 17, 19, 19, 19, 20, 21, 22, 23, 25, 27, 28, 29 }, aid2 { 7, 9, 8, 20, 21, 7, 8, 13, 11, 10, 10, 12, 15, 15, 16, 17, 22, 23, 21, 25, 27, 26, 28, 24, 24, 26, 29, 30, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 67, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value binary '00000371E07B30000000000000000000000000000000000000003C60C1 020000000000B1F400001E00180000000C0C819E0233F6F26A1400A00326626400928C29212220 1C9820366C988C26E2C4B19B863828E4D813C8E82790E0FC0E60000100000A0000C00002000014 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-[[2-(4-methoxyphenyl)-7-methyl-chromen-4-ylidene]amino]qui nolin-2-amine" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-[[2-(4-methoxyphenyl)-7-methyl-1-benzopyran-4-ylidene]amin o]-2-quinolinamine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-[[2-(4-methoxyphenyl)-7-methylchromen-4-ylidene]amino]quin olin-2-amine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-[[2-(4-methoxyphenyl)-7-methyl-chromen-4-ylidene]amino]qui nolin-2-amine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "[[2-(4-methoxyphenyl)-7-methyl-chromen-4-ylidene]amino]-(2-q uinolyl)amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C26H21N3O2/c1-17-7-13-21-23(28-29-26-14-10-18-5-3-4 -6-22(18)27-26)16-24(31-25(21)15-17)19-8-11-20(30-2)12-9-19/h3-16H,1-2H3,(H,27 ,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "MJWTWVROQDETEW-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.05.21" }, value fval { 63, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 407163377, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C26H21N3O2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 40746384, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CC1=CC2=C(C=C1)C(=NNC3=NC4=CC=CC=C4C=C3)C=C(O2)C5=CC=C(C=C5) OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CC1=CC2=C(C=C1)C(=NNC3=NC4=CC=CC=C4C=C3)C=C(O2)C5=CC=C(C=C5) OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 557, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 407163377, 10, -6 } } }, count { heavy-atom 31, 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 4 } }