PC-Compound ::= { id { id cid 68701945 }, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, element { s, s, o, o, o, 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, c, h, h, h, h, h, h, h, h, h, h, 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, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29, 30, 31, 32, 33, 34 }, aid2 { 63, 64, 65, 66, 23, 59, 24, 60, 25, 61, 26, 62, 13, 55, 56, 14, 57, 58, 11, 51, 52, 12, 53, 54, 15, 19, 16, 20, 17, 21, 18, 22, 27, 37, 28, 38, 29, 35, 30, 36, 31, 41, 32, 42, 33, 39, 34, 40, 27, 31, 28, 32, 29, 33, 30, 34, 43, 44, 45, 46, 47, 48, 49, 50 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, double, single, double, single, double, single, double, single, single, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, conformers { { x { { 53429, 10, -4 }, { 53429, 10, -4 }, { 1403, 10, -3 }, { 1403, 10, -3 }, { 92828, 10, -4 }, { 92828, 10, -4 }, { 92828, 10, -4 }, { 92828, 10, -4 }, { 1403, 10, -3 }, { 1403, 10, -3 }, { 1403, 10, -3 }, { 1403, 10, -3 }, { 92828, 10, -4 }, { 92828, 10, -4 }, { 2269, 10, -3 }, { 2269, 10, -3 }, { 101488, 10, -4 }, { 101488, 10, -4 }, { 5369, 10, -4 }, { 5369, 10, -4 }, { 84167, 10, -4 }, { 84167, 10, -4 }, { 1403, 10, -3 }, { 1403, 10, -3 }, { 92828, 10, -4 }, { 92828, 10, -4 }, { 2269, 10, -3 }, { 2269, 10, -3 }, { 101488, 10, -4 }, { 101488, 10, -4 }, { 5369, 10, -4 }, { 5369, 10, -4 }, { 84167, 10, -4 }, { 84167, 10, -4 }, { 106857, 10, -4 }, { 106857, 10, -4 }, { 28059, 10, -4 }, { 28059, 10, -4 }, { 78798, 10, -4 }, { 78798, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 28059, 10, -4 }, { 28059, 10, -4 }, { 106857, 10, -4 }, { 106857, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 78798, 10, -4 }, { 78798, 10, -4 }, { 19399, 10, -4 }, { 866, 10, -3 }, { 19399, 10, -4 }, { 866, 10, -3 }, { 98197, 10, -4 }, { 87458, 10, -4 }, { 98197, 10, -4 }, { 87458, 10, -4 }, { 866, 10, -3 }, { 866, 10, -3 }, { 87458, 10, -4 }, { 87458, 10, -4 }, { 58798, 10, -4 }, { 48059, 10, -4 }, { 58798, 10, -4 }, { 48059, 10, -4 } }, y { { 412, 10, -2 }, { 662, 10, -2 }, { 31, 10, -2 }, { 693, 10, -2 }, { 31, 10, -2 }, { 693, 10, -2 }, { 431, 10, -2 }, { 1093, 10, -2 }, { 431, 10, -2 }, { 1093, 10, -2 }, { 331, 10, -2 }, { 993, 10, -2 }, { 331, 10, -2 }, { 993, 10, -2 }, { 281, 10, -2 }, { 943, 10, -2 }, { 281, 10, -2 }, { 943, 10, -2 }, { 281, 10, -2 }, { 943, 10, -2 }, { 281, 10, -2 }, { 943, 10, -2 }, { 131, 10, -2 }, { 793, 10, -2 }, { 131, 10, -2 }, { 793, 10, -2 }, { 181, 10, -2 }, { 843, 10, -2 }, { 181, 10, -2 }, { 843, 10, -2 }, { 181, 10, -2 }, { 843, 10, -2 }, { 181, 10, -2 }, { 843, 10, -2 }, { 312, 10, -2 }, { 974, 10, -2 }, { 312, 10, -2 }, { 974, 10, -2 }, { 312, 10, -2 }, { 974, 10, -2 }, { 312, 10, -2 }, { 974, 10, -2 }, { 15, 10, -1 }, { 812, 10, -2 }, { 15, 10, -1 }, { 812, 10, -2 }, { 15, 10, -1 }, { 812, 10, -2 }, { 15, 10, -1 }, { 812, 10, -2 }, { 462, 10, -2 }, { 462, 10, -2 }, { 1124, 10, -2 }, { 1124, 10, -2 }, { 462, 10, -2 }, { 462, 10, -2 }, { 1124, 10, -2 }, { 1124, 10, -2 }, { 0, 10, 0 }, { 662, 10, -2 }, { 0, 10, 0 }, { 662, 10, -2 }, { 443, 10, -2 }, { 443, 10, -2 }, { 693, 10, -2 }, { 693, 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, aromatic, aromatic }, aid1 { 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26 }, aid2 { 15, 19, 16, 20, 17, 21, 18, 22, 27, 28, 29, 30, 31, 32, 33, 34, 27, 31, 28, 32, 29, 33, 30, 34 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 669, 10, -1 } }, { 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 10 }, { 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 10 }, { 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 '00000371F07BB8006000000000000000000000000000000000003060C1 800000000000015400001E0010080000080C81900030C680400200800024424000820000202200 088800066C8808262282919380700064D01108D807B04000000040000000000000008000000000 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 "4-aminophenol;hydrogen sulfide" }, { 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 "4-aminophenol;sulfane" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "4-aminophenol;sulfane" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "4-azanylphenol;sulfane" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "4-aminophenol;hydrogen sulfide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/4C6H7NO.2H2S/c4*7-5-1-3-6(8)4-2-5;;/h4*1-4,8H,7H2;2 *1H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "FOOBBTVPBFHYPK-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 { 504186498, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C24H32N4O4S2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50466528, 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=CC(=CC=C1N)O.C1=CC(=CC=C1N)O.C1=CC(=CC=C1N)O.C1=CC(=CC=C1 N)O.S.S" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "C1=CC(=CC=C1N)O.C1=CC(=CC=C1N)O.C1=CC(=CC=C1N)O.C1=CC(=CC=C1 N)O.S.S" }, { 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 { 187, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 504186498, 10, -6 } } }, count { heavy-atom 34, 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 6, tautomers 35 } }