PC-Compound ::= { id { id cid 49789494 }, 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, 51 }, element { s, o, n, n, n, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 9, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 23, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 28, 29, 29 }, aid2 { 7, 10, 20, 28, 8, 11, 32, 8, 15, 9, 15, 15, 23, 38, 8, 9, 12, 12, 14, 13, 30, 31, 33, 16, 17, 18, 19, 20, 34, 21, 35, 24, 36, 25, 37, 22, 22, 39, 40, 27, 41, 42, 26, 43, 26, 44, 45, 29, 46, 47, 48, 49, 50, 51 }, order { single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { 64103, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 69939, 10, -4 }, { 3732, 10, -3 }, { 64103, 10, -4 }, { 3732, 10, -3 }, { 79939, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 84939, 10, -4 }, { 84939, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 94939, 10, -4 }, { 94939, 10, -4 }, { 99939, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 31215, 10, -4 }, { 352, 10, -2 }, { 5135, 10, -3 }, { 66029, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 81839, 10, -4 }, { 81839, 10, -4 }, { 23291, 10, -4 }, { 23291, 10, -4 }, { 3732, 10, -3 }, { 30781, 10, -4 }, { 34766, 10, -4 }, { 98039, 10, -4 }, { 98039, 10, -4 }, { 106139, 10, -4 }, { 14631, 10, -4 }, { 60841, 10, -4 }, { 54641, 10, -4 }, { 48441, 10, -4 }, { 14631, 10, -4 }, { 25369, 10, -4 } }, y { { -6953, 10, -4 }, { 4, 10, 0 }, { 5, 10, -1 }, { -1, 10, 0 }, { -25, 10, -1 }, { -25, 10, -1 }, { -1, 10, 0 }, { -5, 10, -1 }, { -2, 10, 0 }, { -15, 10, -1 }, { 1, 10, 0 }, { -23047, 10, -4 }, { 2, 10, 0 }, { -15, 10, -1 }, { -2, 10, 0 }, { 25, 10, -1 }, { 25, 10, -1 }, { -2366, 10, -3 }, { -634, 10, -3 }, { 35, 10, -1 }, { 35, 10, -1 }, { 4, 10, 0 }, { -35, 10, -1 }, { -2366, 10, -3 }, { -634, 10, -3 }, { -15, 10, -1 }, { -4, 10, 0 }, { 5, 10, 0 }, { -5, 10, 0 }, { 11077, 10, -4 }, { 4174, 10, -4 }, { 81, 10, -2 }, { -2894, 10, -3 }, { 219, 10, -2 }, { 219, 10, -2 }, { -2903, 10, -3 }, { -97, 10, -3 }, { -219, 10, -2 }, { 381, 10, -2 }, { 462, 10, -2 }, { -40826, 10, -4 }, { -33923, 10, -4 }, { -2903, 10, -3 }, { -97, 10, -3 }, { -15, 10, -1 }, { -369, 10, -2 }, { 5, 10, 0 }, { 562, 10, -2 }, { 5, 10, 0 }, { -531, 10, -2 }, { -531, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 4, 4, 5, 5, 7, 7, 9, 10, 13, 13, 14, 14, 16, 17, 18, 19, 20, 21, 24, 25 }, aid2 { 7, 10, 8, 15, 9, 15, 8, 9, 12, 12, 16, 17, 18, 19, 20, 21, 24, 25, 22, 22, 26, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.09.21" }, 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 { 515, 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 2 }, { 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 8 }, { 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 '00000371E07BA0004000000000000000000000000001200000003C6080 00000000005801FC00001E04100000000C0CC1DE0633F7B6C81408A4032662640083A8A9212AB0 4998BC3E6C988C2E22E4F9DB84342C6CD013E8E827B0C0D00E0000010000000000000002000000 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 "N2-allyl-N4-[(3-methoxyphenyl)methyl]-6-phenyl-thieno[3,2-d] pyrimidine-2,4-diamine" }, { 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 "N4-[(3-methoxyphenyl)methyl]-6-phenyl-N2-prop-2-enylthieno[3 ,2-d]pyrimidine-2,4-diamine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "4-N-[(3-methoxyphenyl)methyl]-6-phenyl-2-N-prop-2-enylthieno [3,2-d]pyrimidine-2,4-diamine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N4-[(3-methoxyphenyl)methyl]-6-phenyl-N2-prop-2-enyl-thieno[ 3,2-d]pyrimidine-2,4-diamine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "allyl-[4-(m-anisylamino)-6-phenyl-thieno[3,2-d]pyrimidin-2-y l]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/C23H22N4OS/c1-3-12-24-23-26-19-14-20(17-9-5-4-6-10- 17)29-21(19)22(27-23)25-15-16-8-7-11-18(13-16)28-2/h3-11,13-14H,1,12,15H2,2H3, (H2,24,25,26,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "DUDPJHCRAOFWCS-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 { 57, 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 { 402151432, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C23H22N4OS" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 40251198, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "COC1=CC=CC(=C1)CNC2=NC(=NC3=C2SC(=C3)C4=CC=CC=C4)NCC=C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "COC1=CC=CC(=C1)CNC2=NC(=NC3=C2SC(=C3)C4=CC=CC=C4)NCC=C" }, { 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 { 873, 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 { 402151432, 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 6 } }