PC-Compounds ::= { { id { id cid 41300834 }, 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 }, element { s, f, o, o, o, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 3, 6, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 25, 26, 27, 28, 28, 29, 30, 30, 30 }, aid2 { 4, 5, 8, 21, 22, 27, 30, 7, 9, 13, 11, 46, 47, 10, 12, 31, 11, 32, 33, 14, 15, 16, 17, 18, 19, 20, 22, 34, 23, 35, 24, 36, 25, 37, 27, 38, 28, 39, 24, 25, 26, 26, 42, 40, 41, 43, 29, 29, 44, 45, 48, 49, 50 }, order { double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 6, top 12, bottom 10, below 31, parity counterclockwise, type tetrahedral } }, 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 }, conformers { { x { { 46701, 10, -4 }, { 88675, 10, -4 }, { 3808, 10, -3 }, { 36701, 10, -4 }, { 56701, 10, -4 }, { 46701, 10, -4 }, { 38611, 10, -4 }, { 46701, 10, -4 }, { 54791, 10, -4 }, { 51701, 10, -4 }, { 41701, 10, -4 }, { 64302, 10, -4 }, { 46701, 10, -4 }, { 35823, 10, -4 }, { 71733, 10, -4 }, { 66381, 10, -4 }, { 55361, 10, -4 }, { 38041, 10, -4 }, { 3989, 10, -3 }, { 25878, 10, -4 }, { 46701, 10, -4 }, { 81244, 10, -4 }, { 75891, 10, -4 }, { 55361, 10, -4 }, { 38041, 10, -4 }, { 83323, 10, -4 }, { 34013, 10, -4 }, { 2, 10, 0 }, { 24067, 10, -4 }, { 32202, 10, -4 }, { 55761, 10, -4 }, { 57765, 10, -4 }, { 51053, 10, -4 }, { 70444, 10, -4 }, { 61773, 10, -4 }, { 6073, 10, -3 }, { 32671, 10, -4 }, { 46056, 10, -4 }, { 23356, 10, -4 }, { 6073, 10, -3 }, { 32671, 10, -4 }, { 7718, 10, -3 }, { 89219, 10, -4 }, { 13834, 10, -4 }, { 20423, 10, -4 }, { 41332, 10, -4 }, { 5207, 10, -3 }, { 37218, 10, -4 }, { 28558, 10, -4 }, { 27186, 10, -4 } }, y { { -42415, 10, -4 }, { 10665, 10, -4 }, { 47425, 10, -4 }, { -42415, 10, -4 }, { -42415, 10, -4 }, { -2415, 10, -4 }, { 3463, 10, -4 }, { -52415, 10, -4 }, { 3463, 10, -4 }, { 12974, 10, -4 }, { 12974, 10, -4 }, { 373, 10, -4 }, { -12415, 10, -4 }, { 21064, 10, -4 }, { 7064, 10, -4 }, { -9409, 10, -4 }, { -17415, 10, -4 }, { -17415, 10, -4 }, { 30199, 10, -4 }, { 20018, 10, -4 }, { -32415, 10, -4 }, { 3974, 10, -4 }, { -12499, 10, -4 }, { -27415, 10, -4 }, { -27415, 10, -4 }, { -5808, 10, -4 }, { 38289, 10, -4 }, { 28109, 10, -4 }, { 37244, 10, -4 }, { 55515, 10, -4 }, { -2661, 10, -4 }, { 14263, 10, -4 }, { 1914, 10, -3 }, { 13129, 10, -4 }, { -13557, 10, -4 }, { -14315, 10, -4 }, { -14315, 10, -4 }, { 30847, 10, -4 }, { 14354, 10, -4 }, { -30515, 10, -4 }, { -30515, 10, -4 }, { -18563, 10, -4 }, { -7723, 10, -4 }, { 2746, 10, -3 }, { 4226, 10, -3 }, { -55515, 10, -4 }, { -55515, 10, -4 }, { 59159, 10, -4 }, { 60531, 10, -4 }, { 51871, 10, -4 } }, style { annotation { wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 12, 12, 13, 13, 14, 14, 15, 16, 17, 18, 19, 20, 21, 21, 22, 23, 27, 28 }, aid2 { 12, 15, 16, 17, 18, 19, 20, 22, 23, 24, 25, 27, 28, 24, 25, 26, 26, 29, 29 } } } } } }, 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 { 718, 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 7 }, { 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 5 }, { 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 '00000371E07B31004000000000000000000000000001000000003060 C0000000000000015000001F04184000000C2CC1D80E32C782000402A00324624070D20C102122 001888183E6C980C26A2C4B19B84302864C811C8E80790C0F00E00040100000000000008020000 000000000000000000'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 "4-[(3R)-3-(3-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydro pyrazol-2-yl]benzenesulfonamide" }, { 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 "4-[(3R)-3-(3-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydro pyrazol-2-yl]benzenesulfonamide" }, { 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 "4-[(3R)-3-(3-fluorophenyl)-5-(3-methoxyphenyl)-3,4- dihydropyrazol-2-yl]benzenesulfonamide" }, { 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 "4-[(3R)-3-(3-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydro pyrazol-2-yl]benzenesulfonamide" }, { 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 "4-[(3R)-3-(3-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydro pyrazol-2-yl]benzenesulfonamide" }, { 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-[(5R)-5-(3-fluorophenyl)-3-(3-methoxyphenyl)-2-pyrazolin -1-yl]benzenesulfonamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H20FN3O3S/c1-29-19-7-3-4-15(13-19)21-14-22(16- 5-2-6-17(23)12-16)26(25-21)18-8-10-20(11-9-18)30(24,27)28/h2-13,22H,14H2,1H3,( H2,24,27,28)/t22-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "AOTOBTNDKRWPLR-JOCHJYFZSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 37, 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 "425.12094084" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H20FN3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "425.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=CC(=C1)C2=NN(C(C2)C3=CC(=CC=C3)F)C4=CC=C(C=C4)S(=O )(=O)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=CC(=C1)C2=NN([C@H](C2)C3=CC(=CC=C3)F)C4=CC=C(C=C4) S(=O)(=O)N" }, { 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 { 934, 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 "425.12094084" } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }