PC-Compound ::= { id { id cid 44229545 }, 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 }, element { s, s, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 18, 18, 19, 19, 19, 21, 21, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 18, 20, 20, 21, 11, 12, 9, 10, 13, 16, 17, 17, 19, 38, 20, 22, 25, 11, 27, 28, 12, 26, 29, 32, 33, 30, 31, 14, 15, 16, 34, 17, 35, 18, 36, 37, 25, 39, 40, 22, 23, 24, 41, 42, 43, 44, 45, 46 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, triple, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 71962, 10, -4 }, { 89757, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 81667, 10, -4 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 80622, 10, -4 }, { 96448, 10, -4 }, { 91448, 10, -4 }, { 106394, 10, -4 }, { 95516, 10, -4 }, { 2866, 10, -3 }, { 65422, 10, -4 }, { 39875, 10, -4 }, { 4386, 10, -3 }, { 69407, 10, -4 }, { 69407, 10, -4 }, { 65422, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 68671, 10, -4 }, { 40611, 10, -4 }, { 78067, 10, -4 }, { 74082, 10, -4 }, { 31951, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 107042, 10, -4 }, { 11256, 10, -3 }, { 105746, 10, -4 }, { 89852, 10, -4 }, { 98038, 10, -4 }, { 10118, 10, -3 } }, y { { -1692, 10, -3 }, { -17853, 10, -4 }, { 4308, 10, -3 }, { 2308, 10, -3 }, { -692, 10, -3 }, { -692, 10, -3 }, { -31865, 10, -4 }, { -2692, 10, -3 }, { 2808, 10, -3 }, { 2808, 10, -3 }, { 3808, 10, -3 }, { 3808, 10, -3 }, { 1308, 10, -3 }, { 808, 10, -3 }, { 808, 10, -3 }, { -192, 10, -3 }, { -192, 10, -3 }, { -692, 10, -3 }, { -1692, 10, -3 }, { -2192, 10, -3 }, { -25284, 10, -4 }, { -33944, 10, -4 }, { -24239, 10, -4 }, { -4308, 10, -3 }, { -2192, 10, -3 }, { 22254, 10, -4 }, { 29156, 10, -4 }, { 22254, 10, -4 }, { 29156, 10, -4 }, { 37003, 10, -4 }, { 43906, 10, -4 }, { 43906, 10, -4 }, { 37003, 10, -4 }, { 1118, 10, -3 }, { 1118, 10, -3 }, { -7997, 10, -4 }, { -1094, 10, -4 }, { -382, 10, -3 }, { -22746, 10, -4 }, { -15844, 10, -4 }, { -30405, 10, -4 }, { -23591, 10, -4 }, { -18073, 10, -4 }, { -45602, 10, -4 }, { -48744, 10, -4 }, { -40558, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 5, 5, 7, 7, 13, 13, 14, 15, 21 }, aid2 { 20, 21, 16, 17, 20, 22, 14, 15, 16, 17, 22 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.07.16" }, 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 { 467, 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 8 }, { 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 1 }, { 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 6 }, { 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 '00000371E07BA0006000000000000000000000000001600000002C5800 00000000000001E000001E04100000000808E5D606B3F193C81408B4052662640082F1A9610A38 0198B43864988A2062E0D9D1872408689002D8C827100000000000000000000000000000000000 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 "2-[[6-[(4,5-dimethylthiazol-2-yl)sulfanylmethyl]-4-morpholin o-2-pyridyl]amino]acetonitrile" }, { 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 "2-[[6-[[(4,5-dimethyl-2-thiazolyl)thio]methyl]-4-(4-morpholi nyl)-2-pyridinyl]amino]acetonitrile" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-[[6-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-morp holin-4-ylpyridin-2-yl]amino]acetonitrile" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-[[6-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-morp holin-4-yl-pyridin-2-yl]amino]ethanenitrile" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-[[6-[[(4,5-dimethylthiazol-2-yl)thio]methyl]-4-morpholino- 2-pyridyl]amino]acetonitrile" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C17H21N5OS2/c1-12-13(2)25-17(20-12)24-11-14-9-15(22 -5-7-23-8-6-22)10-16(21-14)19-4-3-18/h9-10H,4-8,11H2,1-2H3,(H,19,21)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "RNDGLTKPDGDXCU-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 { 29, 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 { 375118752, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C17H21N5OS2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 37551154, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CC1=C(SC(=N1)SCC2=NC(=CC(=C2)N3CCOCC3)NCC#N)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CC1=C(SC(=N1)SCC2=NC(=CC(=C2)N3CCOCC3)NCC#N)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 { 128, 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 { 375118752, 10, -6 } } }, count { heavy-atom 25, 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 2 } }