PC-Compounds ::= { { id { id cid 44237408 }, 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 }, element { s, f, f, f, f, f, f, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 5, 6, 7, 8, 8, 11, 11, 12, 12, 12, 13, 13, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30 }, aid2 { 9, 10, 11, 16, 14, 14, 14, 15, 15, 15, 12, 37, 17, 33, 13, 14, 15, 18, 19, 20, 24, 21, 22, 21, 31, 22, 32, 23, 25, 34, 35, 26, 28, 27, 36, 29, 38, 27, 39, 40, 30, 41, 30, 42, 43 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, 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 }, conformers { { x { { 71962, 10, -4 }, { 2, 10, 0 }, { 26924, 10, -4 }, { 2366, 10, -3 }, { 4732, 10, -3 }, { 3366, 10, -3 }, { 52169, 10, -4 }, { 3232, 10, -3 }, { 61962, 10, -4 }, { 81962, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 4232, 10, -3 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 89561, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 89561, 10, -4 }, { 98622, 10, -4 }, { 98622, 10, -4 }, { 54641, 10, -4 }, { 40611, 10, -4 }, { 77331, 10, -4 }, { 68671, 10, -4 }, { 54641, 10, -4 }, { 57932, 10, -4 }, { 3542, 10, -3 }, { 8949, 10, -3 }, { 71962, 10, -4 }, { 57932, 10, -4 }, { 8949, 10, -3 }, { 103979, 10, -4 }, { 103979, 10, -4 } }, y { { 8487, 10, -4 }, { -31513, 10, -4 }, { -36361, 10, -4 }, { -17853, 10, -4 }, { -38834, 10, -4 }, { -35173, 10, -4 }, { -31909, 10, -4 }, { -12853, 10, -4 }, { 8487, 10, -4 }, { 8487, 10, -4 }, { -1513, 10, -4 }, { -21513, 10, -4 }, { -16513, 10, -4 }, { -26513, 10, -4 }, { -30173, 10, -4 }, { 18487, 10, -4 }, { -6513, 10, -4 }, { -21513, 10, -4 }, { -6513, 10, -4 }, { 23487, 10, -4 }, { -16513, 10, -4 }, { -1513, 10, -4 }, { 33487, 10, -4 }, { 23487, 10, -4 }, { 1814, 10, -3 }, { 38487, 10, -4 }, { 33487, 10, -4 }, { 38834, 10, -4 }, { 23279, 10, -4 }, { 33695, 10, -4 }, { -27713, 10, -4 }, { -3413, 10, -4 }, { -4613, 10, -4 }, { -19613, 10, -4 }, { 4687, 10, -4 }, { 20387, 10, -4 }, { -7483, 10, -4 }, { 11941, 10, -4 }, { 44687, 10, -4 }, { 36587, 10, -4 }, { 45033, 10, -4 }, { 20158, 10, -4 }, { 36816, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 13, 13, 16, 16, 17, 17, 18, 19, 20, 20, 23, 23, 24, 25, 26, 28, 29 }, aid2 { 18, 19, 20, 24, 21, 22, 21, 22, 23, 25, 26, 28, 27, 29, 27, 30, 30 } } } } } }, 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 { 681, 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 10 }, { 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 2 }, { 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 4 }, { 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 '00000371C07A31C04000000000000000000000000000000000003060 C0000000000000C15400001F04104800000C4C81D81030C1C0400202800224424070C200102002 00088818006C8808262280919180700064D00108D80790D0E10E88000080001400001000010000 280000000000000000'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 "N-[4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]p henyl]naphthalene-1-sulfonamide" }, { 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 "N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]- 1-naphthalenesulfonamide" }, { 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 "N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)p henyl]naphthalene-1-sulfonamide" }, { 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 "N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]n aphthalene-1-sulfonamide" }, { 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 "N-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-y l]phenyl]naphthalene-1-sulfonamide" }, { 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 "N-[4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]p henyl]naphthalene-1-sulfonamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C19H13F6NO3S/c20-18(21,22)17(27,19(23,24)25)13-8- 10-14(11-9-13)26-30(28,29)16-7-3-5-12-4-1-2-6-15(12)16/h1-11,26-27H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "CYYVGYOQNIKMRG-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 { 49, 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 "449.05203342" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C19H13F6NO3S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "449.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C2C(=C1)C=CC=C2S(=O)(=O)NC3=CC=C(C=C3)C(C(F)(F)F)(C( F)(F)F)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C2C(=C1)C=CC=C2S(=O)(=O)NC3=CC=C(C=C3)C(C(F)(F)F)(C( F)(F)F)O" }, { 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 { 748, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "449.05203342" } }, count { heavy-atom 30, 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 } } }