PC-Compounds ::= { { id { id cid 1045135 }, 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 }, element { s, f, f, f, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 20, 21, 21, 22, 23, 23, 23, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 29, 30, 30, 32, 32, 34, 34, 35 }, aid2 { 19, 33, 33, 33, 24, 31, 56, 31, 14, 15, 18, 16, 17, 19, 18, 20, 20, 23, 25, 18, 22, 19, 26, 44, 16, 36, 37, 17, 38, 39, 40, 41, 42, 43, 21, 22, 24, 45, 29, 46, 47, 27, 27, 48, 28, 30, 31, 32, 33, 49, 50, 51, 34, 52, 35, 53, 35, 54, 55 }, order { double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 112536, 10, -4 }, { 148612, 10, -4 }, { 138651, 10, -4 }, { 128613, 10, -4 }, { 5135, 10, -3 }, { 25369, 10, -4 }, { 3403, 10, -3 }, { 86651, 10, -4 }, { 103933, 10, -4 }, { 6895, 10, -3 }, { 5135, 10, -3 }, { 7801, 10, -3 }, { 121254, 10, -4 }, { 95331, 10, -4 }, { 86613, 10, -4 }, { 103972, 10, -4 }, { 95254, 10, -4 }, { 7801, 10, -3 }, { 112574, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 6895, 10, -3 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 129895, 10, -4 }, { 4269, 10, -3 }, { 138574, 10, -4 }, { 4269, 10, -3 }, { 129856, 10, -4 }, { 3403, 10, -3 }, { 147215, 10, -4 }, { 138613, 10, -4 }, { 138497, 10, -4 }, { 147176, 10, -4 }, { 99334, 10, -4 }, { 91364, 10, -4 }, { 80511, 10, -4 }, { 8447, 10, -3 }, { 110073, 10, -4 }, { 106115, 10, -4 }, { 9125, 10, -3 }, { 99221, 10, -4 }, { 121277, 10, -4 }, { 68878, 10, -4 }, { 53471, 10, -4 }, { 57456, 10, -4 }, { 3732, 10, -3 }, { 3959, 10, -3 }, { 3732, 10, -3 }, { 4579, 10, -3 }, { 124475, 10, -4 }, { 152596, 10, -4 }, { 138473, 10, -4 }, { 152534, 10, -4 }, { 2, 10, 0 } }, y { { -25121, 10, -4 }, { -26, 10, -3 }, { 9779, 10, -4 }, { -182, 10, -4 }, { 30221, 10, -4 }, { 15221, 10, -4 }, { 30221, 10, -4 }, { -21, 10, -4 }, { -10087, 10, -4 }, { -126, 10, -4 }, { 221, 10, -4 }, { 15429, 10, -4 }, { -10154, 10, -4 }, { 4946, 10, -4 }, { -10021, 10, -4 }, { -87, 10, -4 }, { -15054, 10, -4 }, { 5013, 10, -4 }, { -15121, 10, -4 }, { 5221, 10, -4 }, { 15221, 10, -4 }, { 20567, 10, -4 }, { -9779, 10, -4 }, { 20221, 10, -4 }, { 5221, 10, -4 }, { -15188, 10, -4 }, { 15221, 10, -4 }, { -10221, 10, -4 }, { -14779, 10, -4 }, { -25187, 10, -4 }, { 20221, 10, -4 }, { -15254, 10, -4 }, { -221, 10, -4 }, { -30221, 10, -4 }, { -25254, 10, -4 }, { 968, 10, -3 }, { 9711, 10, -4 }, { -892, 10, -3 }, { -15838, 10, -4 }, { -1188, 10, -4 }, { 573, 10, -3 }, { -19788, 10, -4 }, { -19819, 10, -4 }, { -3954, 10, -4 }, { 26767, 10, -4 }, { -15605, 10, -4 }, { -8703, 10, -4 }, { 2121, 10, -4 }, { -941, 10, -3 }, { -17879, 10, -4 }, { -20149, 10, -4 }, { -28267, 10, -4 }, { -12175, 10, -4 }, { -36421, 10, -4 }, { -28375, 10, -4 }, { 18321, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 10, 11, 11, 12, 12, 20, 21, 21, 24, 25, 26, 26, 28, 30, 32, 34 }, aid2 { 18, 20, 20, 25, 18, 22, 21, 22, 24, 27, 27, 28, 30, 32, 34, 35, 35 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 864, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 11 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07BB1804000000000000000000000000000000000003C58 8100000000000081C000001F04100800000C0CC19A143FF897C81200AC02B6F76C008280293502 A909D8212864D8886CBEC8D9D19464886CB002C8D8E79891020E00000000000200000000000000 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "8-ethyl-5-oxo-2-[4-[[2-(trifluoromethyl)phenyl]carbamothio yl]piperazin-1-yl]pyrido[2,3-d]pyrimidine-6-carboxylic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "8-ethyl-5-oxo-2-[4-[sulfanylidene-[2-(trifluoromethyl)anil ino]methyl]-1-piperazinyl]-6-pyrido[2,3-d]pyrimidinecarboxylic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "8-ethyl-5-oxo-2-[4-[[2-(trifluoromethyl)phenyl]carbamothio yl]piperazin-1-yl]pyrido[2,3-d]pyrimidine-6-carboxylic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "8-ethyl-5-oxo-2-[4-[[2-(trifluoromethyl)phenyl]carbamothio yl]piperazin-1-yl]pyrido[2,3-d]pyrimidine-6-carboxylic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "8-ethyl-5-oxidanylidene-2-[4-[[2-(trifluoromethyl)phenyl]c arbamothioyl]piperazin-1-yl]pyrido[2,3-d]pyrimidine-6-carboxylic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "8-ethyl-5-keto-2-[4-[[2-(trifluoromethyl)phenyl]thiocarbam oyl]piperazino]pyrido[2,3-d]pyrimidine-6-carboxylic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C22H21F3N6O3S/c1-2-29-12-14(19(33)34)17(32)13-11- 26-20(28-18(13)29)30-7-9-31(10-8-30)21(35)27-16-6-4-3-5-15(16)22(23,24)25/h3-6 ,11-12H,2,7-10H2,1H3,(H,27,35)(H,33,34)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "ZGGMATOKRDGWJQ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 29, 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 "506.13479421" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C22H21F3N6O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "506.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCN1C=C(C(=O)C2=CN=C(N=C21)N3CCN(CC3)C(=S)NC4=CC=CC=C4C(F) (F)F)C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCN1C=C(C(=O)C2=CN=C(N=C21)N3CCN(CC3)C(=S)NC4=CC=CC=C4C(F) (F)F)C(=O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 134, 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 "506.13479421" } }, count { heavy-atom 35, 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 } } }