PC-Compound ::= { id { id cid 44622865 }, 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 }, element { s, s, f, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 19, 20, 20, 20, 21, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 29, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 17, 22, 22, 25, 29, 13, 14, 10, 11, 12, 18, 19, 18, 20, 44, 21, 26, 22, 24, 13, 32, 33, 14, 34, 35, 15, 16, 36, 37, 38, 39, 17, 19, 18, 40, 41, 42, 43, 21, 45, 46, 23, 27, 47, 25, 29, 30, 28, 31, 28, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, 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 }, conformers { { x { { 585, 10, -2 }, { 48794, 10, -4 }, { 2, 10, 0 }, { 8448, 10, -3 }, { 8448, 10, -3 }, { 8448, 10, -3 }, { 101801, 10, -4 }, { 119121, 10, -4 }, { 40704, 10, -4 }, { 7582, 10, -3 }, { 93141, 10, -4 }, { 8448, 10, -3 }, { 7582, 10, -3 }, { 93141, 10, -4 }, { 7582, 10, -3 }, { 93141, 10, -4 }, { 6716, 10, -3 }, { 93141, 10, -4 }, { 7582, 10, -3 }, { 101801, 10, -4 }, { 110461, 10, -4 }, { 49839, 10, -4 }, { 110461, 10, -4 }, { 34013, 10, -4 }, { 39013, 10, -4 }, { 127782, 10, -4 }, { 119121, 10, -4 }, { 127782, 10, -4 }, { 24067, 10, -4 }, { 34945, 10, -4 }, { 136442, 10, -4 }, { 69714, 10, -4 }, { 737, 10, -2 }, { 95261, 10, -4 }, { 99246, 10, -4 }, { 737, 10, -2 }, { 69714, 10, -4 }, { 99246, 10, -4 }, { 95261, 10, -4 }, { 9851, 10, -3 }, { 71145, 10, -4 }, { 63175, 10, -4 }, { 70451, 10, -4 }, { 10717, 10, -3 }, { 95695, 10, -4 }, { 9968, 10, -3 }, { 105092, 10, -4 }, { 119121, 10, -4 }, { 133151, 10, -4 }, { 245, 10, -2 }, { 18052, 10, -4 }, { 40609, 10, -4 }, { 32424, 10, -4 }, { 29281, 10, -4 }, { 139542, 10, -4 }, { 141811, 10, -4 }, { 133342, 10, -4 } }, y { { 5, 10, -1 }, { 19945, 10, -4 }, { 3183, 10, -4 }, { 4, 10, 0 }, { 2, 10, 0 }, { -1, 10, 0 }, { -1, 10, 0 }, { -2, 10, 0 }, { 5933, 10, -4 }, { 25, 10, -1 }, { 25, 10, -1 }, { 1, 10, 0 }, { 35, 10, -1 }, { 35, 10, -1 }, { 5, 10, -1 }, { 5, 10, -1 }, { 1, 10, 0 }, { -5, 10, -1 }, { -5, 10, -1 }, { -2, 10, 0 }, { -25, 10, -1 }, { 1, 10, 0 }, { -35, 10, -1 }, { 13364, 10, -4 }, { 22024, 10, -4 }, { -25, 10, -1 }, { -4, 10, 0 }, { -35, 10, -1 }, { 12319, 10, -4 }, { 3116, 10, -3 }, { -2, 10, 0 }, { 26077, 10, -4 }, { 19174, 10, -4 }, { 19174, 10, -4 }, { 26077, 10, -4 }, { 40826, 10, -4 }, { 33923, 10, -4 }, { 33923, 10, -4 }, { 40826, 10, -4 }, { 81, 10, -2 }, { 1475, 10, -3 }, { 1475, 10, -3 }, { -81, 10, -2 }, { -69, 10, -2 }, { -18923, 10, -4 }, { -25826, 10, -4 }, { -381, 10, -2 }, { -462, 10, -2 }, { -381, 10, -2 }, { 18504, 10, -4 }, { 13819, 10, -4 }, { 33682, 10, -4 }, { 36824, 10, -4 }, { 28638, 10, -4 }, { -25369, 10, -4 }, { -169, 10, -2 }, { -14631, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 6, 6, 8, 8, 9, 9, 12, 12, 15, 16, 21, 23, 24, 26, 27 }, aid2 { 22, 25, 18, 19, 21, 26, 22, 24, 15, 16, 19, 18, 23, 27, 25, 28, 28 } } } } } }, 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 { 544, 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 9 }, { 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 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 '00000371E07BA1006000000000000000000000000001600000002C58B0 00000000000001F800001F04100000000C08E5DE06BFF193C81408A4033667640082F1A9710A38 09D8B43864988A60E2E0D9D1972408689002D8C8271080000C0000000000000000000000000000 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 "5-[[4-(fluoromethyl)-5-methyl-thiazol-2-yl]sulfanylmethyl]-N -[(6-methyl-2-pyridyl)methyl]-4-morpholino-pyridin-2-amine" }, { 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 "5-[[[4-(fluoromethyl)-5-methyl-2-thiazolyl]thio]methyl]-N-[( 6-methyl-2-pyridinyl)methyl]-4-(4-morpholinyl)-2-pyridinamine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "5-[[4-(fluoromethyl)-5-methyl-1,3-thiazol-2-yl]sulfanylmethy l]-N-[(6-methylpyridin-2-yl)methyl]-4-morpholin-4-ylpyridin-2-amine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "5-[[4-(fluoranylmethyl)-5-methyl-1,3-thiazol-2-yl]sulfanylme thyl]-N-[(6-methylpyridin-2-yl)methyl]-4-morpholin-4-yl-pyridin-2-amine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "[5-[[[4-(fluoromethyl)-5-methyl-thiazol-2-yl]thio]methyl]-4- morpholino-2-pyridyl]-[(6-methyl-2-pyridyl)methyl]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/C22H26FN5OS2/c1-15-4-3-5-18(26-15)13-25-21-10-20(28 -6-8-29-9-7-28)17(12-24-21)14-30-22-27-19(11-23)16(2)31-22/h3-5,10,12H,6-9,11, 13-14H2,1-2H3,(H,24,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "AEGMAILTRRKDCO-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 { 37, 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 { 459156281, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C22H26FN5OS2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 459603143, 10, -6 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CC1=NC(=CC=C1)CNC2=NC=C(C(=C2)N3CCOCC3)CSC4=NC(=C(S4)C)CF" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CC1=NC(=CC=C1)CNC2=NC=C(C(=C2)N3CCOCC3)CSC4=NC(=C(S4)C)CF" }, { 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 { 117, 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 { 459156281, 10, -6 } } }, count { heavy-atom 31, 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 } }