PC-Compound ::= { id { id cid 6289016 }, 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 }, element { br, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 27, 28, 28, 29, 29, 30 }, aid2 { 26, 15, 20, 8, 7, 8, 31, 6, 7, 14, 8, 9, 17, 12, 32, 15, 16, 18, 13, 16, 25, 22, 23, 19, 28, 21, 33, 34, 35, 36, 24, 37, 19, 38, 39, 26, 27, 24, 40, 26, 41, 27, 42, 43, 29, 44, 45, 30, 46, 30, 47, 48 }, order { single, single, single, double, single, single, single, single, single, double, single, double, double, single, single, single, double, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 6, ltop 5, lbottom 8, right 9, rtop 12, rbottom 32, parity same, 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 }, conformers { { x { { 85214, 10, -4 }, { 85214, 10, -4 }, { 30772, 10, -4 }, { 26164, 10, -4 }, { 40882, 10, -4 }, { 41912, 10, -4 }, { 31097, 10, -4 }, { 32835, 10, -4 }, { 50573, 10, -4 }, { 102534, 10, -4 }, { 119855, 10, -4 }, { 59233, 10, -4 }, { 119855, 10, -4 }, { 4756, 10, -3 }, { 93874, 10, -4 }, { 111194, 10, -4 }, { 2799, 10, -3 }, { 102534, 10, -4 }, { 111194, 10, -4 }, { 76554, 10, -4 }, { 44454, 10, -4 }, { 67893, 10, -4 }, { 59233, 10, -4 }, { 34669, 10, -4 }, { 128794, 10, -4 }, { 76554, 10, -4 }, { 67893, 10, -4 }, { 128794, 10, -4 }, { 137855, 10, -4 }, { 137855, 10, -4 }, { 2, 10, 0 }, { 50573, 10, -4 }, { 53627, 10, -4 }, { 89889, 10, -4 }, { 97859, 10, -4 }, { 111194, 10, -4 }, { 21923, 10, -4 }, { 97165, 10, -4 }, { 111194, 10, -4 }, { 48594, 10, -4 }, { 67893, 10, -4 }, { 53864, 10, -4 }, { 32743, 10, -4 }, { 128722, 10, -4 }, { 67893, 10, -4 }, { 128722, 10, -4 }, { 143212, 10, -4 }, { 143212, 10, -4 } }, y { { -13255, 10, -4 }, { 6745, 10, -4 }, { -22091, 10, -4 }, { -4936, 10, -4 }, { 1632, 10, -4 }, { -8255, 10, -4 }, { 3694, 10, -4 }, { -12306, 10, -4 }, { -13255, 10, -4 }, { 6745, 10, -4 }, { 6745, 10, -4 }, { -8255, 10, -4 }, { 16745, 10, -4 }, { 9075, 10, -4 }, { 1745, 10, -4 }, { 1745, 10, -4 }, { 13199, 10, -4 }, { 16745, 10, -4 }, { 21745, 10, -4 }, { 1745, 10, -4 }, { 1858, 10, -3 }, { -13255, 10, -4 }, { 1745, 10, -4 }, { 20642, 10, -4 }, { 1398, 10, -4 }, { -8255, 10, -4 }, { 6745, 10, -4 }, { 22091, 10, -4 }, { 6537, 10, -4 }, { 16953, 10, -4 }, { -5606, 10, -4 }, { -19455, 10, -4 }, { 7796, 10, -4 }, { -3005, 10, -4 }, { -3005, 10, -4 }, { -4455, 10, -4 }, { 14478, 10, -4 }, { 19845, 10, -4 }, { 27945, 10, -4 }, { 23195, 10, -4 }, { -19455, 10, -4 }, { 4845, 10, -4 }, { 26536, 10, -4 }, { -4801, 10, -4 }, { 12945, 10, -4 }, { 28291, 10, -4 }, { 3416, 10, -4 }, { 20074, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 7, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 17, 18, 20, 20, 21, 22, 23, 25, 28, 29 }, aid2 { 7, 14, 17, 16, 18, 13, 16, 25, 22, 23, 19, 28, 21, 24, 19, 26, 27, 24, 26, 27, 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 "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 649, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 2 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value binary '00000371E07A30000010000000000000000000000001600000003060C1 800000000058C15400001E0050000001AC0CA1980230C6C2C00400880225525000820800212204 088801066CE80C2632C4B59B863828E4D411C8EB979CC8F08EE000021000120400C00004200024 0800000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(3E)-3-[[3-bromo-4-(2-naphthylmethoxy)phenyl]methylene]indol in-2-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(3E)-3-[[3-bromo-4-(2-naphthalenylmethoxy)phenyl]methylidene ]-1H-indol-2-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(3E)-3-[[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]methyliden e]-1H-indol-2-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(3E)-3-[[3-bromanyl-4-(naphthalen-2-ylmethoxy)phenyl]methyli dene]-1H-indol-2-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(3E)-3-[3-bromo-4-(2-naphthylmethoxy)benzylidene]oxindole" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C26H18BrNO2/c27-23-15-17(14-22-21-7-3-4-8-24(21)28- 26(22)29)10-12-25(23)30-16-18-9-11-19-5-1-2-6-20(19)13-18/h1-15H,16H2,(H,28,29 )/b22-14+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "ZZOAATAEFURKTA-HYARGMPZSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 63, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 455052091, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C26H18BrNO2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 45633062, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "C1=CC=C2C=C(C=CC2=C1)COC3=C(C=C(C=C3)C=C4C5=CC=CC=C5NC4=O)Br" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "C1=CC=C2C=C(C=CC2=C1)COC3=C(C=C(C=C3)/C=C/4\C5=CC=CC=C5NC4=O )Br" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 383, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 455052091, 10, -6 } } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }