PC-Compounds ::= { { id { id cid 53362036 }, 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 { br, s, 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, 2, 2, 2, 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, 22, 23, 23, 24, 25, 27, 28, 28, 29, 30, 30, 30 }, aid2 { 26, 4, 5, 8, 21, 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, 42, 26, 43, 40, 41, 29, 29, 44, 45, 48, 49, 50 }, order { single, double, double, 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 { { 2, 10, 0 }, { 66132, 10, -4 }, { 102779, 10, -4 }, { 76132, 10, -4 }, { 56132, 10, -4 }, { 66132, 10, -4 }, { 74223, 10, -4 }, { 66132, 10, -4 }, { 58042, 10, -4 }, { 61132, 10, -4 }, { 71132, 10, -4 }, { 48532, 10, -4 }, { 66132, 10, -4 }, { 7701, 10, -3 }, { 411, 10, -2 }, { 46453, 10, -4 }, { 74793, 10, -4 }, { 57472, 10, -4 }, { 86956, 10, -4 }, { 72943, 10, -4 }, { 66132, 10, -4 }, { 3159, 10, -3 }, { 36942, 10, -4 }, { 74793, 10, -4 }, { 57472, 10, -4 }, { 29511, 10, -4 }, { 92833, 10, -4 }, { 78821, 10, -4 }, { 88766, 10, -4 }, { 108656, 10, -4 }, { 57072, 10, -4 }, { 6178, 10, -3 }, { 55068, 10, -4 }, { 42389, 10, -4 }, { 5106, 10, -3 }, { 80162, 10, -4 }, { 52103, 10, -4 }, { 89477, 10, -4 }, { 66777, 10, -4 }, { 80162, 10, -4 }, { 52103, 10, -4 }, { 26982, 10, -4 }, { 35653, 10, -4 }, { 76299, 10, -4 }, { 9241, 10, -3 }, { 71502, 10, -4 }, { 60763, 10, -4 }, { 113672, 10, -4 }, { 112301, 10, -4 }, { 103641, 10, -4 } }, y { { -285, 10, -4 }, { -33802, 10, -4 }, { 35676, 10, -4 }, { -33802, 10, -4 }, { -33802, 10, -4 }, { 6198, 10, -4 }, { 12076, 10, -4 }, { -43802, 10, -4 }, { 12076, 10, -4 }, { 21586, 10, -4 }, { 21586, 10, -4 }, { 8986, 10, -4 }, { -3802, 10, -4 }, { 29676, 10, -4 }, { 15677, 10, -4 }, { -796, 10, -4 }, { -8802, 10, -4 }, { -8802, 10, -4 }, { 28631, 10, -4 }, { 38812, 10, -4 }, { -23802, 10, -4 }, { 12587, 10, -4 }, { -3886, 10, -4 }, { -18802, 10, -4 }, { -18802, 10, -4 }, { 2805, 10, -4 }, { 36721, 10, -4 }, { 46902, 10, -4 }, { 45857, 10, -4 }, { 43766, 10, -4 }, { 5952, 10, -4 }, { 27752, 10, -4 }, { 22875, 10, -4 }, { 21741, 10, -4 }, { -4945, 10, -4 }, { -5702, 10, -4 }, { -5702, 10, -4 }, { 22967, 10, -4 }, { 3946, 10, -3 }, { -21902, 10, -4 }, { -21902, 10, -4 }, { 16735, 10, -4 }, { -9951, 10, -4 }, { 52566, 10, -4 }, { 50873, 10, -4 }, { -46902, 10, -4 }, { -46902, 10, -4 }, { 40122, 10, -4 }, { 48782, 10, -4 }, { 47411, 10, -4 } }, style { annotation { wedge-up, 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 "2021.05.07" }, 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 { 71, 10, 1 } }, { 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 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 '00000371E07B30004010000000000000000000000001000000003060 C0000000000000015000001E0458400001AC2CC1D80632C782000402A00324624070D20C102122 041888183E6CB80C26A2C4B19B84302864C811C8EA1790C0F00E02040100000000000408020000 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-(4-bromophenyl)-5-(3-methoxyphenyl)-3,4-dihydrop yrazol-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-(4-bromophenyl)-5-(3-methoxyphenyl)-3,4-dihydrop yrazol-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-(4-bromophenyl)-5-(3-methoxyphenyl)-3,4-d ihydropyrazol-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-(4-bromophenyl)-5-(3-methoxyphenyl)-3,4-dihydrop yrazol-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-(4-bromophenyl)-5-(3-methoxyphenyl)-3,4-dihydrop yrazol-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-(4-bromophenyl)-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/C22H20BrN3O3S/c1-29-19-4-2-3-16(13-19)21-14-22(15 -5-7-17(23)8-6-15)26(25-21)18-9-11-20(12-10-18)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 "LPUYDLXQQMWRLR-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 { 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 "485.04088" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H20BrN3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "486.4" }, { 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=C(C=C3)Br)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=C(C=C3)Br)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 "485.04088" } }, 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 } } }