PC-Compound ::= { id { id cid 44142140 }, 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 }, element { s, s, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 14, 14, 15, 15, 16, 17, 18, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 27, 28, 28, 28 }, aid2 { 13, 16, 19, 26, 13, 23, 19, 23, 7, 26, 28, 8, 26, 8, 10, 11, 16, 14, 15, 13, 19, 17, 18, 20, 17, 29, 18, 30, 31, 32, 33, 21, 22, 24, 34, 25, 35, 36, 27, 37, 27, 38, 39, 40, 41, 42 }, order { single, single, single, single, single, double, double, single, single, single, single, single, double, double, single, single, double, double, single, double, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single, 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 }, conformers { { x { { 6261, 10, -3 }, { 44487, 10, -4 }, { 44487, 10, -4 }, { 35827, 10, -4 }, { 26691, 10, -4 }, { 34782, 10, -4 }, { 2, 10, 0 }, { 25, 10, -1 }, { 6261, 10, -3 }, { 65716, 10, -4 }, { 53147, 10, -4 }, { 71929, 10, -4 }, { 53147, 10, -4 }, { 75501, 10, -4 }, { 59038, 10, -4 }, { 68446, 10, -4 }, { 78608, 10, -4 }, { 62144, 10, -4 }, { 44487, 10, -4 }, { 75036, 10, -4 }, { 84821, 10, -4 }, { 68358, 10, -4 }, { 35827, 10, -4 }, { 87928, 10, -4 }, { 71464, 10, -4 }, { 35827, 10, -4 }, { 81249, 10, -4 }, { 24612, 10, -4 }, { 79642, 10, -4 }, { 52971, 10, -4 }, { 74646, 10, -4 }, { 84674, 10, -4 }, { 58004, 10, -4 }, { 88962, 10, -4 }, { 62291, 10, -4 }, { 30457, 10, -4 }, { 93994, 10, -4 }, { 67324, 10, -4 }, { 83175, 10, -4 }, { 18548, 10, -4 }, { 23323, 10, -4 }, { 30677, 10, -4 } }, y { { -35587, 10, -4 }, { -7539, 10, -4 }, { -37539, 10, -4 }, { -22539, 10, -4 }, { -6607, 10, -4 }, { 7406, 10, -4 }, { 825, 10, -4 }, { 9485, 10, -4 }, { -19492, 10, -4 }, { -9987, 10, -4 }, { -22539, 10, -4 }, { 9024, 10, -4 }, { -32539, 10, -4 }, { -7925, 10, -4 }, { -2544, 10, -4 }, { -27539, 10, -4 }, { 1581, 10, -4 }, { 6961, 10, -4 }, { -17539, 10, -4 }, { 18529, 10, -4 }, { 20591, 10, -4 }, { 25972, 10, -4 }, { -32539, 10, -4 }, { 30096, 10, -4 }, { 35477, 10, -4 }, { -2539, 10, -4 }, { 37539, 10, -4 }, { -16388, 10, -4 }, { -12539, 10, -4 }, { -3822, 10, -4 }, { -27539, 10, -4 }, { 2859, 10, -4 }, { 11576, 10, -4 }, { 15976, 10, -4 }, { 24693, 10, -4 }, { -35639, 10, -4 }, { 31375, 10, -4 }, { 40092, 10, -4 }, { 43432, 10, -4 }, { -15099, 10, -4 }, { -22453, 10, -4 }, { -17677, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, 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, 3, 3, 4, 4, 5, 5, 6, 6, 7, 9, 9, 10, 10, 11, 11, 12, 12, 14, 15, 20, 20, 21, 22, 24, 25 }, aid2 { 13, 16, 13, 23, 19, 23, 7, 26, 8, 26, 8, 11, 16, 14, 15, 13, 19, 17, 18, 17, 18, 21, 22, 24, 25, 27, 27 } } } } } }, 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 { 511, 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 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 4 }, { 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 '00000371C07B80006000000000000000000000000001624000003C6080 00000000005801FE00001C04080000000C00855A04B791D6081008A6022063640083D0AB7188B8 0DD830284498882822E0D9D184240C68800268C8271080C00EC000000000000000800000000000 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 "4-(1-methyltetrazol-5-yl)sulfanyl-5-(4-phenylphenyl)thieno[2 ,3-d]pyrimidine" }, { 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 "4-[(1-methyl-5-tetrazolyl)thio]-5-(4-phenylphenyl)thieno[2,3 -d]pyrimidine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "4-(1-methyltetrazol-5-yl)sulfanyl-5-(4-phenylphenyl)thieno[2 ,3-d]pyrimidine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "4-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]-5-(4-phenylphen yl)thieno[2,3-d]pyrimidine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "4-[(1-methyltetrazol-5-yl)thio]-5-(4-phenylphenyl)thieno[2,3 -d]pyrimidine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C20H14N6S2/c1-26-20(23-24-25-26)28-19-17-16(11-27-1 8(17)21-12-22-19)15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-12H,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "DTBNAXOZCXXWDM-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 { 52, 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 { 402072136, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C20H14N6S2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 40249536, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CN1C(=NN=N1)SC2=NC=NC3=C2C(=CS3)C4=CC=C(C=C4)C5=CC=CC=C5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CN1C(=NN=N1)SC2=NC=NC3=C2C(=CS3)C4=CC=C(C=C4)C5=CC=CC=C5" }, { 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 { 123, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 402072136, 10, -6 } } }, count { heavy-atom 28, 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 } }