PC-Compound ::= { id { id cid 1976196 }, 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 }, element { o, o, o, n, n, 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, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 17, 18, 18, 18, 19, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26 }, aid2 { 10, 20, 14, 46, 17, 6, 7, 8, 24, 26, 9, 27, 28, 12, 29, 30, 11, 31, 32, 10, 14, 13, 18, 35, 36, 19, 33, 34, 15, 17, 16, 16, 37, 38, 20, 39, 43, 44, 40, 41, 42, 21, 22, 45, 23, 24, 25, 47, 48, 26, 49, 50 }, order { single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single } }, stereo { planar { left 20, ltop 1, lbottom 17, right 21, rtop 22, rbottom 45, 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, 49, 50 }, conformers { { x { { 72764, 10, -4 }, { 3732, 10, -3 }, { 7587, 10, -3 }, { 45981, 10, -4 }, { 936, 10, -2 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 72764, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 786, 10, -2 }, { 886, 10, -2 }, { 936, 10, -2 }, { 1036, 10, -2 }, { 886, 10, -2 }, { 1086, 10, -2 }, { 1036, 10, -2 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 52087, 10, -4 }, { 48101, 10, -4 }, { 33335, 10, -4 }, { 41306, 10, -4 }, { 31215, 10, -4 }, { 352, 10, -2 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 54641, 10, -4 }, { 40611, 10, -4 }, { 169, 10, -2 }, { 4352, 10, -3 }, { 3732, 10, -3 }, { 3112, 10, -3 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 917, 10, -2 }, { 31951, 10, -4 }, { 1067, 10, -2 }, { 824, 10, -2 }, { 1148, 10, -2 }, { 1067, 10, -2 } }, y { { -8176, 10, -4 }, { -6224, 10, -4 }, { -33776, 10, -4 }, { 8776, 10, -4 }, { 9757, 10, -4 }, { 3776, 10, -4 }, { 18776, 10, -4 }, { 3776, 10, -4 }, { -6224, 10, -4 }, { -11224, 10, -4 }, { 8776, 10, -4 }, { 23776, 10, -4 }, { -21224, 10, -4 }, { -11224, 10, -4 }, { -26224, 10, -4 }, { -21224, 10, -4 }, { -24271, 10, -4 }, { 3776, 10, -4 }, { 33776, 10, -4 }, { -16224, 10, -4 }, { -16224, 10, -4 }, { -7563, 10, -4 }, { -7563, 10, -4 }, { 1097, 10, -4 }, { 1097, 10, -4 }, { 9757, 10, -4 }, { 27, 10, -2 }, { 9602, 10, -4 }, { 177, 10, -2 }, { 24602, 10, -4 }, { -973, 10, -4 }, { -973, 10, -4 }, { 24853, 10, -4 }, { 1795, 10, -3 }, { 13526, 10, -4 }, { 13526, 10, -4 }, { -32424, 10, -4 }, { -24324, 10, -4 }, { 9146, 10, -4 }, { 33776, 10, -4 }, { 39976, 10, -4 }, { 33776, 10, -4 }, { 676, 10, -4 }, { -1593, 10, -4 }, { -21593, 10, -4 }, { -9324, 10, -4 }, { -12933, 10, -4 }, { 1097, 10, -4 }, { 1097, 10, -4 }, { 15126, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 9, 9, 10, 13, 14, 15, 22, 22, 23, 25 }, aid2 { 24, 26, 10, 14, 13, 15, 16, 16, 23, 24, 25, 26 } } } } } }, 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 { 502, 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 5 }, { 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 7 }, { 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 '00000371E07B30000000000000000000000000000001200000003C4000 00000000004801C000001E00000800000C04C19A043E8693081600A802B0774402828820352220 08D8217E6CD80C27F6C6B59F867968E7E015C8F98798EDFCCE2000020800080000400004100010 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(2Z)-7-[(dipropylamino)methyl]-6-hydroxy-2-(3-pyridylmethyle ne)benzofuran-3-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 "(2Z)-7-[(dipropylamino)methyl]-6-hydroxy-2-(3-pyridinylmethy lidene)-3-benzofuranone" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(2Z)-7-[(dipropylamino)methyl]-6-hydroxy-2-(pyridin-3-ylmeth ylidene)-1-benzofuran-3-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(2Z)-7-[(dipropylamino)methyl]-6-oxidanyl-2-(pyridin-3-ylmet hylidene)-1-benzofuran-3-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(2Z)-7-[(dipropylamino)methyl]-6-hydroxy-2-(3-pyridylmethyle ne)coumaran-3-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C21H24N2O3/c1-3-10-23(11-4-2)14-17-18(24)8-7-16-20( 25)19(26-21(16)17)12-15-6-5-9-22-13-15/h5-9,12-13,24H,3-4,10-11,14H2,1-2H3/b19 -12-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "OPLWLUOMYOOVGN-UNOMPAQXSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 38, 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 { 352178693, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C21H24N2O3" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 35242686, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CCCN(CCC)CC1=C(C=CC2=C1OC(=CC3=CN=CC=C3)C2=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CCCN(CCC)CC1=C(C=CC2=C1O/C(=C\C3=CN=CC=C3)/C2=O)O" }, { 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 { 627, 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 { 352178693, 10, -6 } } }, count { heavy-atom 26, 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 5 } }