PC-Compounds ::= { { id { id cid 53465411 }, 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 }, element { s, f, f, 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, 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, 1, 1, 2, 3, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 4, 5, 6, 12, 10, 10, 8, 9, 19, 24, 46, 10, 29, 30, 11, 31, 32, 11, 33, 34, 13, 14, 15, 16, 18, 35, 21, 22, 23, 36, 19, 27, 28, 37, 23, 38, 39, 40, 24, 25, 26, 25, 43, 26, 44, 45, 41, 42, 47, 48, 49, 50, 51, 52, 53, 54 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 97942, 10, -4 }, { 102942, 10, -4 }, { 112453, 10, -4 }, { 107942, 10, -4 }, { 87942, 10, -4 }, { 97942, 10, -4 }, { 45981, 10, -4 }, { 106032, 10, -4 }, { 89852, 10, -4 }, { 102942, 10, -4 }, { 92942, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 106603, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 2866, 10, -3 }, { 106603, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 109132, 10, -4 }, { 111696, 10, -4 }, { 84188, 10, -4 }, { 86752, 10, -4 }, { 9359, 10, -3 }, { 86878, 10, -4 }, { 111972, 10, -4 }, { 83913, 10, -4 }, { 2866, 10, -3 }, { 111972, 10, -4 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 58626, 10, -4 }, { 50656, 10, -4 }, { 71962, 10, -4 }, { 85991, 10, -4 }, { 97942, 10, -4 }, { 45981, 10, -4 }, { 57932, 10, -4 }, { 71962, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 2246, 10, -3 }, { 2866, 10, -3 }, { 3486, 10, -3 } }, y { { -2694, 10, -4 }, { 32694, 10, -4 }, { 25784, 10, -4 }, { -2694, 10, -4 }, { -2694, 10, -4 }, { 7306, 10, -4 }, { -2694, 10, -4 }, { 13184, 10, -4 }, { 13184, 10, -4 }, { 22694, 10, -4 }, { 22694, 10, -4 }, { -12694, 10, -4 }, { -17694, 10, -4 }, { -17694, 10, -4 }, { -12694, 10, -4 }, { -27694, 10, -4 }, { -2694, 10, -4 }, { -27694, 10, -4 }, { 2306, 10, -4 }, { -2694, 10, -4 }, { -17694, 10, -4 }, { -2694, 10, -4 }, { -32694, 10, -4 }, { 2306, 10, -4 }, { -12694, 10, -4 }, { 2306, 10, -4 }, { 2306, 10, -4 }, { -12694, 10, -4 }, { 7814, 10, -4 }, { 15705, 10, -4 }, { 15705, 10, -4 }, { 7814, 10, -4 }, { 2886, 10, -3 }, { 23983, 10, -4 }, { -14594, 10, -4 }, { -30794, 10, -4 }, { 3506, 10, -4 }, { -30794, 10, -4 }, { 7055, 10, -4 }, { 7055, 10, -4 }, { 7055, 10, -4 }, { 7055, 10, -4 }, { -23894, 10, -4 }, { 406, 10, -4 }, { -38894, 10, -4 }, { -8894, 10, -4 }, { -15794, 10, -4 }, { 8506, 10, -4 }, { 7675, 10, -4 }, { 5406, 10, -4 }, { -3064, 10, -4 }, { -12694, 10, -4 }, { -18894, 10, -4 }, { -12694, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 12, 12, 13, 14, 15, 15, 16, 18, 20, 20, 21, 22 }, aid2 { 13, 14, 16, 18, 21, 22, 23, 23, 25, 26, 25, 26 } } } } } }, 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 { 598, 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 6 }, { 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 1 }, { 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 7 }, { 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 '00000371E07B31804000000000000000000000000001600000003060 00000000000000014000001D04104000000D00C15814320182C00002800220420070C200102000 000888980804880820228091118420086090008888071080C00EC0000000000400008000000000 080000000000000000'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 "N-[[4-[2-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]pheny l]methyl]-2-methyl-propan-1-amine" }, { 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 "N-[[4-[2-[(3,3-difluoro-1-pyrrolidinyl)sulfonyl]phenyl]phe nyl]methyl]-2-methyl-1-propanamine" }, { 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 "N-[[4-[2-(3,3-difluoropyrrolidin-1-yl)sulfonylpheny l]phenyl]methyl]-2-methylpropan-1-amine" }, { 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 "N-[[4-[2-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]pheny l]methyl]-2-methylpropan-1-amine" }, { 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 "N-[[4-[2-[3,3-bis(fluoranyl)pyrrolidin-1-yl]sulfonylphenyl ]phenyl]methyl]-2-methyl-propan-1-amine" }, { 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-[2-(3,3-difluoropyrrolidino)sulfonylphenyl]benzyl]-isob utyl-amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H26F2N2O2S/c1-16(2)13-24-14-17-7-9-18(10-8-17) 19-5-3-4-6-20(19)28(26,27)25-12-11-21(22,23)15-25/h3-10,16,24H,11-15H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "QKMSUYZQEWXVSN-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 { 42, 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 "408.16830557" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H26F2N2O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "408.5" }, { 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)CNCC1=CC=C(C=C1)C2=CC=CC=C2S(=O)(=O)N3CCC(C3)(F)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)CNCC1=CC=C(C=C1)C2=CC=CC=C2S(=O)(=O)N3CCC(C3)(F)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 { 578, 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 "408.16830557" } }, count { heavy-atom 28, 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 } } }