PC-Compounds ::= { { id { id cid 24896778 }, 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, 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, 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, 2, 2, 3, 4, 4, 5, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 23, 23, 24, 25, 26, 26, 27, 27, 27, 28, 28, 29, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 22, 27, 6, 7, 28, 33, 25, 12, 20, 22, 15, 16, 22, 19, 21, 23, 20, 24, 21, 24, 13, 14, 34, 15, 35, 36, 16, 37, 38, 39, 40, 41, 42, 18, 20, 21, 19, 43, 44, 45, 46, 25, 26, 47, 29, 30, 48, 31, 32, 49, 29, 30, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, order { single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, 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, 58, 59, 60 }, conformers { { x { { 3732, 10, -3 }, { 10251, 10, -3 }, { 76727, 10, -4 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 112016, 10, -4 }, { 93005, 10, -4 }, { 45981, 10, -4 }, { 90084, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 90084, 10, -4 }, { 9592, 10, -3 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 93191, 10, -4 }, { 63301, 10, -4 }, { 86512, 10, -4 }, { 102976, 10, -4 }, { 2866, 10, -3 }, { 99404, 10, -4 }, { 89619, 10, -4 }, { 106082, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 105617, 10, -4 }, { 68671, 10, -4 }, { 50656, 10, -4 }, { 58626, 10, -4 }, { 69407, 10, -4 }, { 65422, 10, -4 }, { 39875, 10, -4 }, { 4386, 10, -3 }, { 58626, 10, -4 }, { 50656, 10, -4 }, { 95458, 10, -4 }, { 87574, 10, -4 }, { 100529, 10, -4 }, { 100529, 10, -4 }, { 57932, 10, -4 }, { 107116, 10, -4 }, { 2866, 10, -3 }, { 85478, 10, -4 }, { 112149, 10, -4 }, { 3486, 10, -3 }, { 2866, 10, -3 }, { 2246, 10, -3 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 99724, 10, -4 }, { 107543, 10, -4 }, { 11151, 10, -3 } }, y { { 45287, 10, -4 }, { -50782, 10, -4 }, { -27647, 10, -4 }, { 15287, 10, -4 }, { 30287, 10, -4 }, { -47675, 10, -4 }, { -53888, 10, -4 }, { 30287, 10, -4 }, { -12761, 10, -4 }, { 287, 10, -4 }, { -14713, 10, -4 }, { 20287, 10, -4 }, { 15287, 10, -4 }, { 30287, 10, -4 }, { 20287, 10, -4 }, { 35287, 10, -4 }, { 287, 10, -4 }, { 3334, 10, -4 }, { -4713, 10, -4 }, { 5287, 10, -4 }, { -9713, 10, -4 }, { 35287, 10, -4 }, { -22266, 10, -4 }, { -9713, 10, -4 }, { -29709, 10, -4 }, { -24328, 10, -4 }, { 50287, 10, -4 }, { -41276, 10, -4 }, { -39214, 10, -4 }, { -33833, 10, -4 }, { 60287, 10, -4 }, { 45287, 10, -4 }, { -60287, 10, -4 }, { 23387, 10, -4 }, { 10537, 10, -4 }, { 10537, 10, -4 }, { 2921, 10, -3 }, { 36113, 10, -4 }, { 21363, 10, -4 }, { 14461, 10, -4 }, { 40036, 10, -4 }, { 40036, 10, -4 }, { 6426, 10, -4 }, { 9003, 10, -4 }, { -8861, 10, -4 }, { -566, 10, -4 }, { -12813, 10, -4 }, { -19713, 10, -4 }, { 44087, 10, -4 }, { -43829, 10, -4 }, { -35112, 10, -4 }, { 60287, 10, -4 }, { 66487, 10, -4 }, { 60287, 10, -4 }, { 50656, 10, -4 }, { 42187, 10, -4 }, { 39917, 10, -4 }, { -62213, 10, -4 }, { -6618, 10, -3 }, { -58361, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 10, 11, 11, 17, 17, 23, 23, 25, 26, 28, 28 }, aid2 { 20, 24, 21, 24, 20, 21, 25, 26, 29, 30, 29, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 788, 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 0 }, { 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 6 }, { 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 '00000371E07BB9006000000000000000000000000001600000003C58 8000000000005801C000001F04000000000C1CE5DA0EB7F59708140AA80226637470C28829712A B009D8382C6C988C2C62E4F9DB8E2C28EE860AC8E8273000000800040000000000000008000000 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 "S-isopropyl 4-[[7-(2-fluoro-4-methylsulfonyl-phenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4 -yl]oxy]piperidine-1-carbothioate" }, { 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 "4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo [2,3-d]pyrimidin-4-yl]oxy]-1-piperidinecarbothioic acid S-propan-2-yl ester" }, { 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 "S-propan-2-yl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4- yl]oxy]piperidine-1-carbothioate" }, { 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 "S-propan-2-yl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4- yl]oxy]piperidine-1-carbothioate" }, { 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 "S-propan-2-yl 4-[[7-(2-fluoranyl-4-methylsulfonyl-phenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidi n-4-yl]oxy]piperidine-1-carbothioate" }, { 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 "4-[[7-(2-fluoro-4-mesyl-phenyl)-5,6-dihydropyrrolo[2,3-d]p yrimidin-4-yl]oxy]piperidine-1-carbothioic acid S-isopropyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H27FN4O4S2/c1-14(2)32-22(28)26-9-6-15(7-10-26) 31-21-17-8-11-27(20(17)24-13-25-21)19-5-4-16(12-18(19)23)33(3,29)30/h4-5,12-15 H,6-11H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DZGOEXQGQAVUPK-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 { 37, 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 "494.14577586" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H27FN4O4S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "494.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)SC(=O)N1CCC(CC1)OC2=NC=NC3=C2CCN3C4=C(C=C(C=C4)S(=O)( =O)C)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)SC(=O)N1CCC(CC1)OC2=NC=NC3=C2CCN3C4=C(C=C(C=C4)S(=O)( =O)C)F" }, { 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 { 126, 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 "494.14577586" } }, count { heavy-atom 33, 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 } } }