PC-Compound ::= { id { id cid 6401399 }, 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 }, element { o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 10, 10, 11, 11, 12, 12, 13, 14, 15, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 22, 22, 22 }, aid2 { 9, 17, 16, 21, 12, 22, 9, 13, 6, 8, 13, 8, 10, 11, 9, 14, 23, 15, 24, 14, 15, 16, 25, 26, 18, 19, 27, 28, 20, 29, 30, 31, 32, 21, 33, 34, 35, 36, 37 }, order { single, single, single, single, single, single, single, double, double, single, single, single, double, single, double, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, 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 }, conformers { { x { { 45981, 10, -4 }, { 89757, 10, -4 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 81667, 10, -4 }, { 3732, 10, -3 }, { 91448, 10, -4 }, { 96448, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 3732, 10, -3 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 7706, 10, -3 }, { 3422, 10, -3 }, { 31951, 10, -4 }, { 4042, 10, -3 }, { 9397, 10, -3 }, { 102615, 10, -4 }, { 262, 10, -2 }, { 2, 10, 0 }, { 138, 10, -2 } }, y { { -15, 10, -1 }, { -10933, 10, -4 }, { 2, 10, 0 }, { -15, 10, -1 }, { 5, 10, -1 }, { 0, 10, 0 }, { 5, 10, -1 }, { 0, 10, 0 }, { -1, 10, 0 }, { 0, 10, 0 }, { 15, 10, -1 }, { 15, 10, -1 }, { -1, 10, 0 }, { 5, 10, -1 }, { 2, 10, 0 }, { -15, 10, -1 }, { -25, 10, -1 }, { -24945, 10, -4 }, { -3, 10, 0 }, { -27024, 10, -4 }, { -18364, 10, -4 }, { 3, 10, 0 }, { -62, 10, -2 }, { 181, 10, -2 }, { 19, 10, -2 }, { 262, 10, -2 }, { -30826, 10, -4 }, { -23923, 10, -4 }, { -29094, 10, -4 }, { -24631, 10, -4 }, { -331, 10, -2 }, { -35369, 10, -4 }, { -32688, 10, -4 }, { -17716, 10, -4 }, { 3, 10, 0 }, { 362, 10, -2 }, { 3, 10, 0 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 4, 4, 5, 5, 6, 7, 7, 8, 10, 11, 12, 12, 16, 18, 20 }, aid2 { 16, 21, 9, 13, 6, 8, 13, 10, 11, 9, 14, 15, 14, 15, 18, 20, 21 } } } } } }, 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 { 337, 10, 0 } }, { 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 6 }, { 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 0 }, { 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 5 }, { 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 '00000371C07B30000000000000000000000000000001200000003C4000 00000000000001F000001E00080000000C0CA19F02339696081440AA03AE72E404928C2F2770A0 1D9821A75CD88E6EB2C4BD3B9FB928E4C813D8E9A798D1A30E2000000000000000400000000000 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 "5-ethoxy-3-(2-furyl)-6-(4-methoxyphenyl)-1,2,4-triazine" }, { 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 "5-ethoxy-3-(2-furanyl)-6-(4-methoxyphenyl)-1,2,4-triazine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "5-ethoxy-3-(furan-2-yl)-6-(4-methoxyphenyl)-1,2,4-triazine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "5-ethoxy-3-(furan-2-yl)-6-(4-methoxyphenyl)-1,2,4-triazine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "5-ethoxy-3-(2-furyl)-6-(4-methoxyphenyl)-1,2,4-triazine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C16H15N3O3/c1-3-21-16-14(11-6-8-12(20-2)9-7-11)18-1 9-15(17-16)13-5-4-10-22-13/h4-10H,3H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "AEOPGMNVXHUBSN-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 { 23, 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 { 297111341, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C16H15N3O3" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 2973086, 10, -4 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CCOC1=C(N=NC(=N1)C2=CC=CO2)C3=CC=C(C=C3)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CCOC1=C(N=NC(=N1)C2=CC=CO2)C3=CC=C(C=C3)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 { 703, 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 { 297111341, 10, -6 } } }, count { heavy-atom 22, 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 } }