PC-Compound ::= { id { id cid 6413214 }, 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 }, element { o, o, o, n, n, n, n, 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, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 12, 13, 14, 14, 15, 15, 16, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 9, 19, 10, 20, 11, 21, 16, 22, 6, 17, 22, 22, 39, 40, 12, 13, 14, 10, 11, 12, 13, 23, 24, 15, 25, 16, 26, 17, 18, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38 }, order { single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, double, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 14, ltop 8, lbottom 25, right 15, rtop 26, rbottom 16, parity opposite, 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 }, conformers { { x { { 45981, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 40611, 10, -4 }, { 6001, 10, -3 }, { 68862, 10, -4 }, { 77331, 10, -4 }, { 75062, 10, -4 }, { 3422, 10, -3 }, { 31951, 10, -4 }, { 4042, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 75062, 10, -4 }, { 77331, 10, -4 }, { 68862, 10, -4 }, { 3732, 10, -3 }, { 31951, 10, -4 } }, y { { -381, 10, -2 }, { -281, 10, -2 }, { -281, 10, -2 }, { 219, 10, -2 }, { 319, 10, -2 }, { 369, 10, -2 }, { 369, 10, -2 }, { -81, 10, -2 }, { -281, 10, -2 }, { -231, 10, -2 }, { -231, 10, -2 }, { -131, 10, -2 }, { -131, 10, -2 }, { 19, 10, -2 }, { 69, 10, -2 }, { 169, 10, -2 }, { 219, 10, -2 }, { 169, 10, -2 }, { -431, 10, -2 }, { -231, 10, -2 }, { -231, 10, -2 }, { 319, 10, -2 }, { -1, 10, 0 }, { -1, 10, 0 }, { 5, 10, -1 }, { 38, 10, -2 }, { 11531, 10, -4 }, { 138, 10, -2 }, { 22269, 10, -4 }, { -37731, 10, -4 }, { -462, 10, -2 }, { -48469, 10, -4 }, { -17731, 10, -4 }, { -2, 10, 0 }, { -28469, 10, -4 }, { -28469, 10, -4 }, { -2, 10, 0 }, { -17731, 10, -4 }, { 431, 10, -2 }, { 338, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 6, 8, 8, 9, 9, 10, 11, 16 }, aid2 { 16, 22, 6, 17, 22, 12, 13, 10, 11, 12, 13, 17 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 355, 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 7 }, { 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 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 '00000371E073B0000000000000000000000000000000000000003C4000 00000000000001C000001E00180000000C0C819E02339696481400A20324626400928C2F2130A0 1D980036D8988D6F22C4391A94B02235C8174AA82780E01C0E2000010800004000400002100000 8000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "6-methyl-5-[(E)-2-(3,4,5-trimethoxyphenyl)vinyl]-1,2,4-triaz in-3-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 "6-methyl-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,2,4-tri azin-3-amine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "6-methyl-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,2,4-tri azin-3-amine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "6-methyl-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,2,4-tri azin-3-amine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "[6-methyl-5-[(E)-2-(3,4,5-trimethoxyphenyl)vinyl]-1,2,4-tria zin-3-yl]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/C15H18N4O3/c1-9-11(17-15(16)19-18-9)6-5-10-7-12(20- 2)14(22-4)13(8-10)21-3/h5-8H,1-4H3,(H2,16,17,19)/b6-5+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "UKQMNDGJNYOGOD-AATRIKPKSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.05.21" }, value fval { 15, 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 { 30213789, 10, -5 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C15H18N4O3" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 30232842, 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=C(N=C(N=N1)N)C=CC2=CC(=C(C(=C2)OC)OC)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CC1=C(N=C(N=N1)N)/C=C/C2=CC(=C(C(=C2)OC)OC)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 { 924, 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 { 30213789, 10, -5 } } }, count { heavy-atom 22, 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 3 } }