PC-Compound ::= { id { id cid 1710539 }, 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 }, element { cl, cl, cl, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 9, 10, 10, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 24, 24, 25, 25, 26, 26, 26, 27, 28, 28 }, aid2 { 23, 27, 29, 8, 10, 13, 20, 9, 19, 8, 9, 12, 14, 11, 11, 15, 30, 13, 31, 16, 16, 32, 17, 18, 33, 21, 34, 22, 35, 24, 25, 26, 36, 37, 23, 38, 23, 39, 27, 40, 28, 41, 43, 44, 45, 29, 29, 42 }, order { single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single } }, 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 }, conformers { { x { { 2, 10, 0 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 98602, 10, -4 }, { 63301, 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 }, { 54641, 10, -4 }, { 107282, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 115923, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 49272, 10, -4 }, { 80829, 10, -4 }, { 80829, 10, -4 }, { 95319, 10, -4 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 111286, 10, -4 }, { 103315, 10, -4 }, { 3732, 10, -3 }, { 23291, 10, -4 }, { 45981, 10, -4 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 112802, 10, -4 }, { 12128, 10, -3 }, { 119044, 10, -4 } }, y { { 325, 10, -2 }, { -125, 10, -2 }, { -325, 10, -2 }, { 175, 10, -2 }, { -2742, 10, -4 }, { -125, 10, -2 }, { 25, 10, -2 }, { 125, 10, -2 }, { -25, 10, -2 }, { 125, 10, -2 }, { 25, 10, -2 }, { -2847, 10, -4 }, { 2292, 10, -4 }, { 17847, 10, -4 }, { 175, 10, -2 }, { 12708, 10, -4 }, { 275, 10, -2 }, { 125, 10, -2 }, { -175, 10, -2 }, { 2225, 10, -4 }, { 325, 10, -2 }, { 175, 10, -2 }, { 275, 10, -2 }, { -125, 10, -2 }, { -275, 10, -2 }, { -2808, 10, -4 }, { -175, 10, -2 }, { -325, 10, -2 }, { -275, 10, -2 }, { -6, 10, -2 }, { -9046, 10, -4 }, { 24046, 10, -4 }, { 15829, 10, -4 }, { 306, 10, -2 }, { 63, 10, -2 }, { 6959, 10, -4 }, { 699, 10, -3 }, { 387, 10, -2 }, { 144, 10, -2 }, { -63, 10, -2 }, { -306, 10, -2 }, { -387, 10, -2 }, { -8166, 10, -4 }, { -5929, 10, -4 }, { 2549, 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 { 4, 4, 7, 7, 7, 8, 9, 10, 12, 13, 14, 15, 15, 17, 18, 19, 19, 21, 22, 24, 25, 27, 28 }, aid2 { 8, 10, 8, 9, 12, 14, 11, 11, 13, 16, 16, 17, 18, 21, 22, 24, 25, 23, 23, 27, 28, 29, 29 } } } } } }, 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 { 617, 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 3 }, { 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 0 }, { 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 '00000371E07A30000600000000000000000000000000000000003060C1 000000000000815000001E02000000000C0EA1982232C682000400A00324624400820800202700 088A40366E980C26A285B39B823820E4C01108E807D0C0B00E05004100020800040A0082000410 0008000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2-(4-chlorophenyl)-N-(3,4-dichlorophenyl)-6-ethoxy-chromen-4 -imine" }, { 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 "2-(4-chlorophenyl)-N-(3,4-dichlorophenyl)-6-ethoxy-1-benzopy ran-4-imine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2-(4-chlorophenyl)-N-(3,4-dichlorophenyl)-6-ethoxychromen-4- imine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2-(4-chlorophenyl)-N-(3,4-dichlorophenyl)-6-ethoxy-chromen-4 -imine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "[2-(4-chlorophenyl)-6-ethoxy-chromen-4-ylidene]-(3,4-dichlor ophenyl)amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C23H16Cl3NO2/c1-2-28-17-8-10-22-18(12-17)21(27-16-7 -9-19(25)20(26)11-16)13-23(29-22)14-3-5-15(24)6-4-14/h3-13H,2H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "JGMXQNHLIMLMLH-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 72, 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 { 443024662, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C23H16Cl3NO2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 44473764, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CCOC1=CC2=C(C=C1)OC(=CC2=NC3=CC(=C(C=C3)Cl)Cl)C4=CC=C(C=C4)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CCOC1=CC2=C(C=C1)OC(=CC2=NC3=CC(=C(C=C3)Cl)Cl)C4=CC=C(C=C4)Cl" }, { 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 { 308, 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 { 443024662, 10, -6 } } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }