PC-Compounds ::= { { id { id cid 44622866 }, 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 }, 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, 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 } }, 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, 22, 23, 23, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 32, 32, 32 }, aid2 { 17, 21, 21, 23, 27, 13, 14, 10, 11, 12, 18, 19, 18, 20, 45, 21, 24, 22, 29, 13, 33, 34, 14, 35, 36, 15, 16, 37, 38, 39, 40, 17, 19, 18, 41, 42, 43, 44, 22, 46, 47, 26, 24, 25, 27, 28, 48, 49, 30, 50, 51, 52, 53, 54, 55, 31, 32, 31, 56, 57, 58, 59, 60 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 585, 10, -2 }, { 48794, 10, -4 }, { 2, 10, 0 }, { 8448, 10, -3 }, { 8448, 10, -3 }, { 8448, 10, -3 }, { 101801, 10, -4 }, { 40704, 10, -4 }, { 110461, 10, -4 }, { 93141, 10, -4 }, { 7582, 10, -3 }, { 8448, 10, -3 }, { 93141, 10, -4 }, { 7582, 10, -3 }, { 7582, 10, -3 }, { 93141, 10, -4 }, { 6716, 10, -3 }, { 93141, 10, -4 }, { 7582, 10, -3 }, { 101801, 10, -4 }, { 49839, 10, -4 }, { 110461, 10, -4 }, { 39013, 10, -4 }, { 34013, 10, -4 }, { 34945, 10, -4 }, { 119121, 10, -4 }, { 24067, 10, -4 }, { 25, 10, -1 }, { 119121, 10, -4 }, { 127782, 10, -4 }, { 127782, 10, -4 }, { 119121, 10, -4 }, { 95261, 10, -4 }, { 99246, 10, -4 }, { 69714, 10, -4 }, { 737, 10, -2 }, { 99246, 10, -4 }, { 95261, 10, -4 }, { 737, 10, -2 }, { 69714, 10, -4 }, { 9851, 10, -3 }, { 71145, 10, -4 }, { 63175, 10, -4 }, { 70451, 10, -4 }, { 10717, 10, -3 }, { 95695, 10, -4 }, { 9968, 10, -3 }, { 40961, 10, -4 }, { 34513, 10, -4 }, { 119121, 10, -4 }, { 245, 10, -2 }, { 18052, 10, -4 }, { 25648, 10, -4 }, { 18834, 10, -4 }, { 24352, 10, -4 }, { 133151, 10, -4 }, { 133151, 10, -4 }, { 112921, 10, -4 }, { 119121, 10, -4 }, { 125321, 10, -4 } }, y { { 1, 10, 0 }, { 24945, 10, -4 }, { 8183, 10, -4 }, { 45, 10, -1 }, { 25, 10, -1 }, { -5, 10, -1 }, { -5, 10, -1 }, { 10933, 10, -4 }, { -3, 10, 0 }, { 3, 10, 0 }, { 3, 10, 0 }, { 15, 10, -1 }, { 4, 10, 0 }, { 4, 10, 0 }, { 1, 10, 0 }, { 1, 10, 0 }, { 15, 10, -1 }, { 0, 10, 0 }, { 0, 10, 0 }, { -15, 10, -1 }, { 15, 10, -1 }, { -2, 10, 0 }, { 27024, 10, -4 }, { 18364, 10, -4 }, { 3616, 10, -3 }, { -15, 10, -1 }, { 17319, 10, -4 }, { 37205, 10, -4 }, { -35, 10, -1 }, { -2, 10, 0 }, { -3, 10, 0 }, { -45, 10, -1 }, { 24174, 10, -4 }, { 31077, 10, -4 }, { 31077, 10, -4 }, { 24174, 10, -4 }, { 38923, 10, -4 }, { 45826, 10, -4 }, { 45826, 10, -4 }, { 38923, 10, -4 }, { 131, 10, -2 }, { 1975, 10, -3 }, { 1975, 10, -3 }, { -31, 10, -2 }, { -19, 10, -2 }, { -13923, 10, -4 }, { -20826, 10, -4 }, { 3766, 10, -3 }, { 42345, 10, -4 }, { -88, 10, -2 }, { 23504, 10, -4 }, { 18819, 10, -4 }, { 43371, 10, -4 }, { 37853, 10, -4 }, { 31039, 10, -4 }, { -169, 10, -2 }, { -331, 10, -2 }, { -45, 10, -1 }, { -512, 10, -2 }, { -45, 10, -1 } }, 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, 22, 23, 26, 29, 30 }, aid2 { 21, 23, 18, 19, 21, 24, 22, 29, 15, 16, 19, 18, 26, 24, 30, 31, 31 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 559, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 9 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 9 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371E07BA1006000000000000000000000000001600000002C58 B000000000000001F800001F04100000000C08E5DE06BFF193C81408A4033667640082F1A9710A 3809D8B43864988A60E2E0D9D1972408689002D8C8271080000C00000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "5-[[5-ethyl-4-(fluoromethyl)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 "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "5-[[[5-ethyl-4-(fluoromethyl)-2-thiazolyl]thio]methyl]-N-[ (6-methyl-2-pyridinyl)methyl]-4-(4-morpholinyl)-2-pyridinamine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "5-[[5-ethyl-4-(fluoromethyl)-1,3-thiazol-2-yl]sulfanylmeth yl]-N-[(6-methylpyridin-2-yl)methyl]-4-morpholin-4-ylpyridin-2-amine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "5-[[5-ethyl-4-(fluoromethyl)-1,3-thiazol-2-yl]sulfanylmeth yl]-N-[(6-methylpyridin-2-yl)methyl]-4-morpholin-4-ylpyridin-2-amine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "5-[[5-ethyl-4-(fluoranylmethyl)-1,3-thiazol-2-yl]sulfanylm ethyl]-N-[(6-methylpyridin-2-yl)methyl]-4-morpholin-4-yl-pyridin-2-amine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[5-[[[5-ethyl-4-(fluoromethyl)thiazol-2-yl]thio]methyl]-4- morpholino-2-pyridyl]-[(6-methyl-2-pyridyl)methyl]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H28FN5OS2/c1-3-21-19(12-24)28-23(32-21)31-15-1 7-13-25-22(11-20(17)29-7-9-30-10-8-29)26-14-18-6-4-5-16(2)27-18/h4-6,11,13H,3, 7-10,12,14-15H2,1-2H3,(H,25,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "HSYGEXQKYHXBPK-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 42, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "473.17193104" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H28FN5OS2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "473.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC1=C(N=C(S1)SCC2=CN=C(C=C2N3CCOCC3)NCC4=CC=CC(=N4)C)CF" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC1=C(N=C(S1)SCC2=CN=C(C=C2N3CCOCC3)NCC4=CC=CC(=N4)C)CF" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 117, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "473.17193104" } }, count { heavy-atom 32, 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 } } }