PC-Compound ::= { id { id cid 49786546 }, 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 }, 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, 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, 8, 10, 10, 11, 12, 12, 12, 13, 13, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 23, 24, 24 }, aid2 { 7, 10, 15, 23, 9, 12, 26, 8, 14, 9, 14, 14, 18, 33, 8, 9, 11, 11, 13, 25, 15, 27, 28, 16, 17, 29, 30, 19, 31, 20, 32, 22, 34, 35, 21, 36, 21, 37, 38, 24, 39, 40, 41, 42, 43, 44 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { 64103, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 69939, 10, -4 }, { 64103, 10, -4 }, { 3732, 10, -3 }, { 79939, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 84939, 10, -4 }, { 84939, 10, -4 }, { 2866, 10, -3 }, { 94939, 10, -4 }, { 94939, 10, -4 }, { 99939, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 66029, 10, -4 }, { 5135, 10, -3 }, { 31215, 10, -4 }, { 352, 10, -2 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 81839, 10, -4 }, { 81839, 10, -4 }, { 23291, 10, -4 }, { 30781, 10, -4 }, { 34766, 10, -4 }, { 98039, 10, -4 }, { 98039, 10, -4 }, { 106139, 10, -4 }, { 14631, 10, -4 }, { 3486, 10, -3 }, { 2866, 10, -3 }, { 2246, 10, -3 }, { 14631, 10, -4 }, { 25369, 10, -4 } }, y { { 547, 10, -4 }, { 325, 10, -2 }, { 125, 10, -2 }, { -175, 10, -2 }, { -25, 10, -2 }, { -175, 10, -2 }, { -25, 10, -2 }, { -125, 10, -2 }, { 25, 10, -2 }, { -75, 10, -2 }, { -15547, 10, -4 }, { 175, 10, -2 }, { -75, 10, -2 }, { -125, 10, -2 }, { 275, 10, -2 }, { -1616, 10, -3 }, { 116, 10, -3 }, { -275, 10, -2 }, { -1616, 10, -3 }, { 116, 10, -3 }, { -75, 10, -2 }, { -325, 10, -2 }, { 425, 10, -2 }, { -425, 10, -2 }, { -2144, 10, -3 }, { 156, 10, -2 }, { 18577, 10, -4 }, { 11674, 10, -4 }, { 26423, 10, -4 }, { 33326, 10, -4 }, { -2153, 10, -3 }, { 653, 10, -3 }, { -144, 10, -2 }, { -33326, 10, -4 }, { -26423, 10, -4 }, { -2153, 10, -3 }, { 653, 10, -3 }, { -75, 10, -2 }, { -294, 10, -2 }, { 425, 10, -2 }, { 487, 10, -2 }, { 425, 10, -2 }, { -456, 10, -2 }, { -456, 10, -2 } }, style { annotation { 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, 8, 10, 13, 13, 16, 17, 19, 20 }, aid2 { 7, 10, 8, 14, 9, 14, 8, 9, 11, 11, 16, 17, 19, 20, 21, 21 } } } } } }, 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 { 391, 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 '00000371E07BA0004000000000000000000000000001200000003C4000 00000000005801FC00001E04100000000C08E1DE0633F1B6C81408A4032662640083A0A9210AB0 4998BC3864988A2822E0D9D185240C689002F8C8271080C00E0000000000000000000000000000 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-(2-methoxyethyl)-6-phenyl-thieno[3,2-d]pyrimidin e-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-(2-methoxyethyl)-6-phenyl-N2-prop-2-enylthieno[3,2-d]pyri midine-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-(2-methoxyethyl)-6-phenyl-2-N-prop-2-enylthieno[3,2-d]py rimidine-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-(2-methoxyethyl)-6-phenyl-N2-prop-2-enyl-thieno[3,2-d]pyr imidine-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-(2-methoxyethylamino)-6-phenyl-thieno[3,2-d]pyrimid in-2-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/C18H20N4OS/c1-3-9-20-18-21-14-12-15(13-7-5-4-6-8-13 )24-16(14)17(22-18)19-10-11-23-2/h3-8,12H,1,9-11H2,2H3,(H2,19,20,21,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "VRIKSZAQJMZUBW-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 { 41, 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 { 340135782, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C18H20N4OS" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 3404426, 10, -4 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "COCCNC1=NC(=NC2=C1SC(=C2)C3=CC=CC=C3)NCC=C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "COCCNC1=NC(=NC2=C1SC(=C2)C3=CC=CC=C3)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 { 340135782, 10, -6 } } }, count { heavy-atom 24, 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 } }