PC-Compounds ::= { { id { id cid 45487448 }, 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, 19, 19, 20, 20, 20, 21, 23, 23, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 29, 30, 30, 31, 32, 32, 32 }, aid2 { 19, 22, 22, 23, 28, 12, 13, 10, 11, 14, 17, 18, 18, 20, 45, 22, 24, 21, 27, 12, 33, 34, 13, 35, 36, 37, 38, 39, 40, 15, 16, 17, 41, 18, 42, 19, 43, 44, 21, 46, 47, 26, 24, 25, 28, 29, 48, 49, 30, 50, 31, 32, 51, 52, 53, 54, 55, 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, single, single, single, double, single, single, single, double, 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 { { 80622, 10, -4 }, { 90327, 10, -4 }, { 119121, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 98418, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 89282, 10, -4 }, { 100109, 10, -4 }, { 105109, 10, -4 }, { 104176, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 115054, 10, -4 }, { 98298, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 48535, 10, -4 }, { 5252, 10, -3 }, { 74082, 10, -4 }, { 78067, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 78067, 10, -4 }, { 74082, 10, -4 }, { 77331, 10, -4 }, { 49272, 10, -4 }, { 86728, 10, -4 }, { 82742, 10, -4 }, { 40611, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 108483, 10, -4 }, { 109316, 10, -4 }, { 2866, 10, -3 }, { 114622, 10, -4 }, { 12107, 10, -3 }, { 93282, 10, -4 }, { 94654, 10, -4 }, { 103314, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 2246, 10, -3 }, { 2866, 10, -3 }, { 3486, 10, -3 } }, y { { -12875, 10, -4 }, { -2782, 10, -3 }, { -11058, 10, -4 }, { 47125, 10, -4 }, { 27125, 10, -4 }, { -2875, 10, -4 }, { -2875, 10, -4 }, { -13808, 10, -4 }, { -27875, 10, -4 }, { 32125, 10, -4 }, { 32125, 10, -4 }, { 42125, 10, -4 }, { 42125, 10, -4 }, { 17125, 10, -4 }, { 12125, 10, -4 }, { 12125, 10, -4 }, { 2125, 10, -4 }, { 2125, 10, -4 }, { -2875, 10, -4 }, { -12875, 10, -4 }, { -17875, 10, -4 }, { -17875, 10, -4 }, { -29899, 10, -4 }, { -21239, 10, -4 }, { -39035, 10, -4 }, { -12875, 10, -4 }, { -32875, 10, -4 }, { -20194, 10, -4 }, { -47125, 10, -4 }, { -17875, 10, -4 }, { -27875, 10, -4 }, { -42875, 10, -4 }, { 33202, 10, -4 }, { 26299, 10, -4 }, { 26299, 10, -4 }, { 33202, 10, -4 }, { 47951, 10, -4 }, { 41048, 10, -4 }, { 41048, 10, -4 }, { 47951, 10, -4 }, { 15225, 10, -4 }, { 15225, 10, -4 }, { -3952, 10, -4 }, { 2951, 10, -4 }, { 225, 10, -4 }, { -18701, 10, -4 }, { -11798, 10, -4 }, { -43495, 10, -4 }, { -35568, 10, -4 }, { -6675, 10, -4 }, { -26379, 10, -4 }, { -21694, 10, -4 }, { -43481, 10, -4 }, { -52141, 10, -4 }, { -50769, 10, -4 }, { -14775, 10, -4 }, { -30975, 10, -4 }, { -42875, 10, -4 }, { -49075, 10, -4 }, { -42875, 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, 14, 14, 15, 16, 21, 23, 26, 27, 30 }, aid2 { 22, 23, 17, 18, 22, 24, 21, 27, 15, 16, 17, 18, 26, 24, 30, 31, 31 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371E07BA1006000000000000000000000000001600000002C58 B000000000000001F800001F04100000000808E5D606B3F193C81408A4012662640082F1A9610A 380998B43864988A60E2E0D9D1972408689002D8C8271080000000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "6-[[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 "2021.10.14" }, value sval "6-[[[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 "2021.10.14" }, value sval "6-[[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 "2021.10.14" }, value sval "6-[[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 "2021.10.14" }, value sval "6-[[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 "2021.10.14" }, value sval "[6-[[[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 "2021.10.14" }, value sval "InChI=1S/C23H28FN5OS2/c1-3-21-20(13-24)28-23(32-21)31-15-1 8-11-19(29-7-9-30-10-8-29)12-22(27-18)25-14-17-6-4-5-16(2)26-17/h4-6,11-12H,3, 7-10,13-15H2,1-2H3,(H,25,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "OJWQJNHSFUJYHV-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 42, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "473.17193104" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C23H28FN5OS2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "473.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC1=C(N=C(S1)SCC2=NC(=CC(=C2)N3CCOCC3)NCC4=CC=CC(=N4)C)CF" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC1=C(N=C(S1)SCC2=NC(=CC(=C2)N3CCOCC3)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 "2021.10.14" }, value fval { 117, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, 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 } } }