PC-Compounds ::= { { id { id cid 44237405 }, 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 }, element { s, f, f, f, f, f, f, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 5, 6, 7, 8, 8, 11, 11, 12, 12, 13, 13, 13, 14, 14, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30 }, aid2 { 9, 10, 11, 20, 15, 15, 15, 16, 16, 16, 13, 36, 17, 35, 23, 30, 14, 15, 16, 18, 19, 21, 22, 21, 31, 22, 32, 23, 25, 33, 34, 24, 26, 28, 27, 37, 27, 38, 39, 29, 40, 30, 41, 42 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, double, single, single, single, single, double, single, single, double, 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 }, 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 }, { 89561, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 4232, 10, -3 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 89561, 10, -4 }, { 98622, 10, -4 }, { 98622, 10, -4 }, { 40611, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 3542, 10, -3 }, { 57932, 10, -4 }, { 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 }, { 1814, 10, -3 }, { -21513, 10, -4 }, { -16513, 10, -4 }, { -26513, 10, -4 }, { -30173, 10, -4 }, { -6513, 10, -4 }, { -6513, 10, -4 }, { -21513, 10, -4 }, { 18487, 10, -4 }, { -1513, 10, -4 }, { -16513, 10, -4 }, { 23487, 10, -4 }, { 33487, 10, -4 }, { 23487, 10, -4 }, { 38487, 10, -4 }, { 33487, 10, -4 }, { 38834, 10, -4 }, { 33695, 10, -4 }, { 23279, 10, -4 }, { -3413, 10, -4 }, { -27713, 10, -4 }, { 4687, 10, -4 }, { -19613, 10, -4 }, { -4613, 10, -4 }, { -7483, 10, -4 }, { 20387, 10, -4 }, { 44687, 10, -4 }, { 36587, 10, -4 }, { 45033, 10, -4 }, { 36816, 10, -4 }, { 20158, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 12, 12, 14, 14, 17, 17, 18, 19, 20, 20, 23, 24, 24, 25, 26, 28, 29 }, aid2 { 23, 30, 18, 19, 21, 22, 21, 22, 23, 25, 24, 26, 28, 27, 27, 29, 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 { 684, 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 11 }, { 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 '00000371C07B31C04000000000000000000000000000000000003C60 80000000000000B1F400001F04104800000C4CC1DE143CC1F2481202A00334674470C280303102 2008D83C386C980826E2C0919184700864D001C8D80790D0E10E88000080000201001000010000 040200000000000000'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]quinoline-8-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]- 8-quinolinesulfonamide" }, { 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]quinoline-8-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]q uinoline-8-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]quinoline-8-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]quinoline-8-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/C18H12F6N2O3S/c19-17(20,21)16(27,18(22,23)24)12-6 -8-13(9-7-12)26-30(28,29)14-5-1-3-11-4-2-10-25-15(11)14/h1-10,26-27H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "BXFHQJWESXVZLL-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 29, 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 "450.04728240" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C18H12F6N2O3S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "450.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC2=C(C(=C1)S(=O)(=O)NC3=CC=C(C=C3)C(C(F)(F)F)(C(F)(F)F )O)N=CC=C2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC2=C(C(=C1)S(=O)(=O)NC3=CC=C(C=C3)C(C(F)(F)F)(C(F)(F)F )O)N=CC=C2" }, { 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 { 877, 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 "450.04728240" } }, 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 } } }