PC-Compounds ::= { { id { id cid 44144192 }, 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 { cl, s, f, f, f, o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 4, 5, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 26, 26, 27, 27, 28, 28, 29, 31, 31, 31, 32, 32, 33, 33, 34, 35, 35, 36, 36, 37 }, aid2 { 34, 6, 7, 18, 22, 38, 38, 38, 25, 30, 12, 13, 17, 30, 31, 55, 14, 39, 40, 15, 41, 42, 16, 43, 44, 16, 45, 46, 47, 48, 19, 21, 19, 20, 49, 24, 25, 24, 50, 23, 27, 25, 26, 51, 28, 30, 29, 52, 29, 53, 54, 32, 56, 57, 33, 34, 35, 58, 36, 37, 38, 37, 59, 60 }, order { single, double, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, double, 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, 57, 58, 59, 60 }, conformers { { x { { 116027, 10, -4 }, { 72622, 10, -4 }, { 115449, 10, -4 }, { 125564, 10, -4 }, { 105565, 10, -4 }, { 77622, 10, -4 }, { 67622, 10, -4 }, { 72622, 10, -4 }, { 81388, 10, -4 }, { 3732, 10, -3 }, { 98707, 10, -4 }, { 28641, 10, -4 }, { 37359, 10, -4 }, { 2, 10, 0 }, { 28718, 10, -4 }, { 20038, 10, -4 }, { 45961, 10, -4 }, { 63961, 10, -4 }, { 55022, 10, -4 }, { 63961, 10, -4 }, { 45961, 10, -4 }, { 81282, 10, -4 }, { 81282, 10, -4 }, { 55022, 10, -4 }, { 72622, 10, -4 }, { 90221, 10, -4 }, { 90221, 10, -4 }, { 99282, 10, -4 }, { 99282, 10, -4 }, { 90106, 10, -4 }, { 98592, 10, -4 }, { 107194, 10, -4 }, { 107078, 10, -4 }, { 115911, 10, -4 }, { 11568, 10, -3 }, { 124513, 10, -4 }, { 124397, 10, -4 }, { 115564, 10, -4 }, { 32608, 10, -4 }, { 24637, 10, -4 }, { 39502, 10, -4 }, { 4346, 10, -3 }, { 17857, 10, -4 }, { 13898, 10, -4 }, { 24751, 10, -4 }, { 32722, 10, -4 }, { 13929, 10, -4 }, { 1794, 10, -3 }, { 55094, 10, -4 }, { 40604, 10, -4 }, { 55094, 10, -4 }, { 9015, 10, -3 }, { 104639, 10, -4 }, { 104639, 10, -4 }, { 104112, 10, -4 }, { 96404, 10, -4 }, { 92499, 10, -4 }, { 101673, 10, -4 }, { 129918, 10, -4 }, { 129731, 10, -4 } }, y { { 462, 10, -4 }, { -35184, 10, -4 }, { 50459, 10, -4 }, { 40575, 10, -4 }, { 40344, 10, -4 }, { -43844, 10, -4 }, { -43844, 10, -4 }, { -5184, 10, -4 }, { 62, 10, -4 }, { -35426, 10, -4 }, { 262, 10, -4 }, { -30459, 10, -4 }, { -45425, 10, -4 }, { -35492, 10, -4 }, { -50459, 10, -4 }, { -45492, 10, -4 }, { -30392, 10, -4 }, { -30184, 10, -4 }, { -35531, 10, -4 }, { -20184, 10, -4 }, { -19976, 10, -4 }, { -30184, 10, -4 }, { -20184, 10, -4 }, { -14837, 10, -4 }, { -15184, 10, -4 }, { -14837, 10, -4 }, { -35531, 10, -4 }, { -19976, 10, -4 }, { -30392, 10, -4 }, { -4838, 10, -4 }, { 10261, 10, -4 }, { 15361, 10, -4 }, { 2536, 10, -3 }, { 10461, 10, -4 }, { 3046, 10, -3 }, { 15561, 10, -4 }, { 2556, 10, -3 }, { 40459, 10, -4 }, { -25694, 10, -4 }, { -25725, 10, -4 }, { -51243, 10, -4 }, { -44325, 10, -4 }, { -29674, 10, -4 }, { -36592, 10, -4 }, { -55224, 10, -4 }, { -55193, 10, -4 }, { -44439, 10, -4 }, { -51326, 10, -4 }, { -4173, 10, -3 }, { -16855, 10, -4 }, { -8638, 10, -4 }, { -4173, 10, -3 }, { -16855, 10, -4 }, { -33513, 10, -4 }, { -2776, 10, -4 }, { 16062, 10, -4 }, { 9114, 10, -4 }, { 28398, 10, -4 }, { 12524, 10, -4 }, { 28722, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 17, 17, 18, 18, 20, 21, 22, 22, 23, 26, 27, 28, 32, 32, 33, 34, 35, 36 }, aid2 { 19, 21, 19, 20, 24, 24, 23, 27, 26, 28, 29, 29, 33, 34, 35, 36, 37, 37 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.07.16" }, 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 { 997, 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 8 }, { 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 1 }, { 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 '00000371E07B39804400000000000000000000000000000000003C68 C1020000000000915000001F06100000000C0EC1D83430C183C0000A8802A5525070C20000250F 100888990866C8082032E1979184210C608600E8C9871D89C09E8C000280201500001800050040 2A0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-9,10,10-tri oxo-6-(1-piperidyl)thioxanthene-1-carboxamide" }, { 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 "N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-9,10,10-tri oxo-6-(1-piperidinyl)-1-thioxanthenecarboxamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-9,10 ,10-trioxo-6-piperidin-1-ylthioxanthene-1-carboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-9,10,10-tri oxo-6-piperidin-1-ylthioxanthene-1-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[[2-chloranyl-5-(trifluoromethyl)phenyl]methyl]-9,10,10- tris(oxidanylidene)-6-piperidin-1-yl-thioxanthene-1-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[2-chloro-5-(trifluoromethyl)benzyl]-9,10,10-triketo-6-p iperidino-thioxanthene-1-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C27H22ClF3N2O4S/c28-21-10-7-17(27(29,30)31)13-16( 21)15-32-26(35)20-5-4-6-22-24(20)25(34)19-9-8-18(14-23(19)38(22,36)37)33-11-2- 1-3-12-33/h4-10,13-14H,1-3,11-12,15H2,(H,32,35)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "RFRVUCRCTOVLIZ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 55, 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 "562.0940905" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C27H22ClF3N2O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "563.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1CCN(CC1)C2=CC3=C(C=C2)C(=O)C4=C(C=CC=C4S3(=O)=O)C(=O)NCC 5=C(C=CC(=C5)C(F)(F)F)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1CCN(CC1)C2=CC3=C(C=C2)C(=O)C4=C(C=CC=C4S3(=O)=O)C(=O)NCC 5=C(C=CC(=C5)C(F)(F)F)Cl" }, { 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 { 919, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "562.0940905" } }, count { heavy-atom 38, 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 } } }