PC-Compound ::= { id { id cid 6537489 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 }, element { s, o, n, n, n, n, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 10, 11 }, aid2 { 9, 18, 19, 7, 10, 14, 8, 10, 8, 11, 9, 11, 16, 8, 9, 12, 13, 15, 17 }, order { double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 3, top 8, bottom 9, below 12, parity any, type tetrahedral }, tetrahedral { center 8, above 4, top 5, bottom 7, below 13, parity any, type tetrahedral } }, 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 }, conformers { { x { { 1403, 10, -3 }, { 22094, 10, -4 }, { 32152, 10, -4 }, { 32152, 10, -4 }, { 1403, 10, -3 }, { 5369, 10, -4 }, { 2269, 10, -3 }, { 2269, 10, -3 }, { 1403, 10, -3 }, { 37988, 10, -4 }, { 5369, 10, -4 }, { 23589, 10, -4 }, { 23589, 10, -4 }, { 34078, 10, -4 }, { 44188, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 27463, 10, -4 }, { 16725, 10, -4 } }, y { { 33452, 10, -4 }, { 53409, 10, -4 }, { 215, 10, -2 }, { 5405, 10, -4 }, { 3452, 10, -4 }, { 18452, 10, -4 }, { 18452, 10, -4 }, { 8452, 10, -4 }, { 23452, 10, -4 }, { 13452, 10, -4 }, { 8452, 10, -4 }, { 26905, 10, -4 }, { 0, 10, 0 }, { 27393, 10, -4 }, { 13452, 10, -4 }, { 21552, 10, -4 }, { 5352, 10, -4 }, { 56509, 10, -4 }, { 56509, 10, -4 } }, style { annotation { wavy, wavy }, aid1 { 7, 8 }, aid2 { 12, 13 } } } } } }, 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 "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 222, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 0 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value binary '00000371C063A000400000000000000000000000000100000000200000 000000000040000000001C04100800000828C14004010002C00000240000012400000001000009 010080080000004000004800140000001000000000000000000000000000000000000000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "1,4,5,7-tetrahydropurine-6-thione;hydrate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "1,4,5,7-tetrahydropurine-6-thione;hydrate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "1,4,5,7-tetrahydropurine-6-thione;hydrate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "1,4,5,7-tetrahydropurine-6-thione;hydrate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "1,4,5,7-tetrahydropurine-6-thione;hydrate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C5H6N4S.H2O/c10-5-3-4(7-1-6-3)8-2-9-5;/h1-4H,(H,6,7 )(H,8,9,10);1H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "IFEFZCPXSZSSQI-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 172041882, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C5H8N4OS" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 17220822, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "C1=NC2C(N1)C(=S)NC=N2.O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "C1=NC2C(N1)C(=S)NC=N2.O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 819, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 172041882, 10, -6 } } }, count { heavy-atom 11, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers 10 } }