![XLK XLK](https://data.pdbj.org/pdbjplus/data/cc/svg/XLK.svg) | XLK | Name: | (5R)-5-[(1R,3aS,3bR,5aR,7R,9aS,9bS,11S,11aR)-7,11-dihydroxy-9a,11a-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-1-fluorohexan-2-one (non-preferred name) | Formula: | C25 H41 F O3 | SMILES: | FCC(=O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C21C | InChi: | InChI=1S/C25H41FO3/c1-15(4-6-18(28)14-26)20-8-9-21-19-7-5-16-12-17(27)10-11-24(16,2)22(19)13-23(29)25(20,21)3/h15-17,19-23,27,29H,4-14H2,1-3H3/t15-,16-,17-,19+,20-,21+,22+,23+,24+,25-/m1/s1 | Definition date: | 2022-11-29 | Last modified: | 2023-12-08 | Release date: | 2023-12-13 | Identifier: | (5R)-5-[(1R,3aS,3bR,5aR,7R,9aS,9bS,11S,11aR)-7,11-dihydroxy-9a,11a-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-1-fluorohexan-2-one (non-preferred name) |
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![XLW XLW](https://data.pdbj.org/pdbjplus/data/cc/svg/XLW.svg) | XLW | Name: | 5-fluoro-2-({[(3M)-3-(pyrimidin-4-yl)pyridin-2-yl]amino}methyl)phenol | Formula: | C16 H13 F N4 O | SMILES: | Fc1ccc(CNc2ncccc2c2ccncn2)c(O)c1 | InChi: | InChI=1S/C16H13FN4O/c17-12-4-3-11(15(22)8-12)9-20-16-13(2-1-6-19-16)14-5-7-18-10-21-14/h1-8,10,22H,9H2,(H,19,20) | Definition date: | 2022-11-29 | Last modified: | 2023-12-08 | Release date: | 2023-12-13 | Identifier: | 5-fluoro-2-({[(3M)-3-(pyrimidin-4-yl)pyridin-2-yl]amino}methyl)phenol |
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![XM6 XM6](https://data.pdbj.org/pdbjplus/data/cc/svg/XM6.svg) | XM6 | Name: | 2-({[(2M)-[2,3'-bipyridin]-2'-yl]amino}methyl)-5-fluorophenol | Formula: | C17 H14 F N3 O | SMILES: | Fc1ccc(CNc2ncccc2c2ccccn2)c(O)c1 | InChi: | InChI=1S/C17H14FN3O/c18-13-7-6-12(16(22)10-13)11-21-17-14(4-3-9-20-17)15-5-1-2-8-19-15/h1-10,22H,11H2,(H,20,21) | Definition date: | 2022-11-29 | Last modified: | 2023-12-08 | Release date: | 2023-12-13 | Identifier: | 2-({[(2M)-[2,3'-bipyridin]-2'-yl]amino}methyl)-5-fluorophenol |
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![XML XML](https://data.pdbj.org/pdbjplus/data/cc/svg/XML.svg) | XML | Name: | 5-fluoro-2-({[(3M)-3-(1H-imidazol-4-yl)pyridin-2-yl]amino}methyl)phenol | Formula: | C15 H13 F N4 O | SMILES: | Fc1ccc(CNc2ncccc2c2c[NH]cn2)c(O)c1 | InChi: | InChI=1S/C15H13FN4O/c16-11-4-3-10(14(21)6-11)7-19-15-12(2-1-5-18-15)13-8-17-9-20-13/h1-6,8-9,21H,7H2,(H,17,20)(H,18,19) | Definition date: | 2022-11-29 | Last modified: | 2023-12-08 | Release date: | 2023-12-13 | Identifier: | 5-fluoro-2-({[(3M)-3-(1H-imidazol-4-yl)pyridin-2-yl]amino}methyl)phenol |
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![XMR XMR](https://data.pdbj.org/pdbjplus/data/cc/svg/XMR.svg) | XMR | Name: | 5-fluoro-2-({[(3M)-3-(1,3-oxazol-4-yl)pyridin-2-yl]amino}methyl)phenol | Formula: | C15 H12 F N3 O2 | SMILES: | Fc1ccc(CNc2ncccc2c2cocn2)c(O)c1 | InChi: | InChI=1S/C15H12FN3O2/c16-11-4-3-10(14(20)6-11)7-18-15-12(2-1-5-17-15)13-8-21-9-19-13/h1-6,8-9,20H,7H2,(H,17,18) | Definition date: | 2022-11-29 | Last modified: | 2023-12-08 | Release date: | 2023-12-13 | Identifier: | 5-fluoro-2-({[(3M)-3-(1,3-oxazol-4-yl)pyridin-2-yl]amino}methyl)phenol |
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![XMX XMX](https://data.pdbj.org/pdbjplus/data/cc/svg/XMX.svg) | XMX | Name: | 5-fluoro-2-({[(3M)-3-(1,2-oxazol-3-yl)pyridin-2-yl]amino}methyl)phenol | Formula: | C15 H12 F N3 O2 | SMILES: | Fc1ccc(CNc2ncccc2c2ccon2)c(O)c1 | InChi: | InChI=1S/C15H12FN3O2/c16-11-4-3-10(14(20)8-11)9-18-15-12(2-1-6-17-15)13-5-7-21-19-13/h1-8,20H,9H2,(H,17,18) | Definition date: | 2022-11-29 | Last modified: | 2023-12-08 | Release date: | 2023-12-13 | Identifier: | 5-fluoro-2-({[(3M)-3-(1,2-oxazol-3-yl)pyridin-2-yl]amino}methyl)phenol |
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![XN5 XN5](https://data.pdbj.org/pdbjplus/data/cc/svg/XN5.svg) | XN5 | Name: | 5-fluoro-2-({[(3M)-3-(1,2-thiazol-3-yl)pyridin-2-yl]amino}methyl)phenol | Formula: | C15 H12 F N3 O S | SMILES: | Fc1ccc(CNc2ncccc2c2ccsn2)c(O)c1 | InChi: | InChI=1S/C15H12FN3OS/c16-11-4-3-10(14(20)8-11)9-18-15-12(2-1-6-17-15)13-5-7-21-19-13/h1-8,20H,9H2,(H,17,18) | Definition date: | 2022-11-29 | Last modified: | 2023-12-08 | Release date: | 2023-12-13 | Identifier: | 5-fluoro-2-({[(3M)-3-(1,2-thiazol-3-yl)pyridin-2-yl]amino}methyl)phenol |
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![XN9 XN9](https://data.pdbj.org/pdbjplus/data/cc/svg/XN9.svg) | XN9 | Name: | 5-fluoro-2-({[(3M)-3-(4H-1,2,4-triazol-3-yl)pyridin-2-yl]amino}methyl)phenol | Formula: | C14 H12 F N5 O | SMILES: | Fc1ccc(CNc2ncccc2c2nnc[NH]2)c(O)c1 | InChi: | InChI=1S/C14H12FN5O/c15-10-4-3-9(12(21)6-10)7-17-13-11(2-1-5-16-13)14-18-8-19-20-14/h1-6,8,21H,7H2,(H,16,17)(H,18,19,20) | Definition date: | 2022-11-29 | Last modified: | 2023-12-08 | Release date: | 2023-12-13 | Identifier: | 5-fluoro-2-({[(3M)-3-(4H-1,2,4-triazol-3-yl)pyridin-2-yl]amino}methyl)phenol |
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![XNK XNK](https://data.pdbj.org/pdbjplus/data/cc/svg/XNK.svg) | XNK | Name: | 5-fluoro-2-({[(3M)-3-(1,2,4-oxadiazol-3-yl)pyridin-2-yl]amino}methyl)phenol | Formula: | C14 H11 F N4 O2 | SMILES: | Fc1ccc(CNc2ncccc2c2ncon2)c(O)c1 | InChi: | InChI=1S/C14H11FN4O2/c15-10-4-3-9(12(20)6-10)7-17-13-11(2-1-5-16-13)14-18-8-21-19-14/h1-6,8,20H,7H2,(H,16,17) | Definition date: | 2022-11-29 | Last modified: | 2023-12-08 | Release date: | 2023-12-13 | Identifier: | 5-fluoro-2-({[(3M)-3-(1,2,4-oxadiazol-3-yl)pyridin-2-yl]amino}methyl)phenol |
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![XOW XOW](https://data.pdbj.org/pdbjplus/data/cc/svg/XOW.svg) | XOW | Name: | 5-fluoro-2-({[(3M)-3-(1H-imidazol-2-yl)pyridin-2-yl]amino}methyl)phenol | Formula: | C15 H13 F N4 O | SMILES: | Fc1ccc(CNc2ncccc2c2ncc[NH]2)c(O)c1 | InChi: | InChI=1S/C15H13FN4O/c16-11-4-3-10(13(21)8-11)9-20-15-12(2-1-5-17-15)14-18-6-7-19-14/h1-8,21H,9H2,(H,17,20)(H,18,19) | Definition date: | 2022-12-03 | Last modified: | 2023-12-08 | Release date: | 2023-12-13 | Identifier: | 5-fluoro-2-({[(3M)-3-(1H-imidazol-2-yl)pyridin-2-yl]amino}methyl)phenol |
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![XSE XSE](https://data.pdbj.org/pdbjplus/data/cc/svg/XSE.svg) | XSE | Name: | (6-{[(4P)-4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino}pyridin-3-yl)(piperazin-1-yl)methanone | Formula: | C21 H18 F N7 O S | SMILES: | O=C(N1CCNCC1)c1ccc(nc1)Nc1ncc(F)c(n1)c1cc2ncsc2cc1 | InChi: | InChI=1S/C21H18FN7OS/c22-15-11-25-21(28-19(15)13-1-3-17-16(9-13)26-12-31-17)27-18-4-2-14(10-24-18)20(30)29-7-5-23-6-8-29/h1-4,9-12,23H,5-8H2,(H,24,25,27,28) | Definition date: | 2022-12-06 | Last modified: | 2023-12-08 | Release date: | 2023-12-13 | Identifier: | (6-{[(4P)-4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino}pyridin-3-yl)(piperazin-1-yl)methanone |
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![KHR KHR](https://data.pdbj.org/pdbjplus/data/cc/svg/KHR.svg) | KHR | Name: | 3-(3-fluorosulfonyloxy-4-methoxy-phenyl)-2,5-dimethyl-7-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidine | Formula: | C21 H20 F N5 O4 S | SMILES: | COc1ccc(cc1O[S](F)(=O)=O)c2c(C)nn3c(NCc4ccncc4)cc(C)nc23 | InChi: | InChI=1S/C21H20FN5O4S/c1-13-10-19(24-12-15-6-8-23-9-7-15)27-21(25-13)20(14(2)26-27)16-4-5-17(30-3)18(11-16)31-32(22,28)29/h4-11,24H,12H2,1-3H3 | Definition date: | 2023-08-14 | Last modified: | 2023-12-08 | Release date: | 2023-12-13 | Identifier: | 3-(3-fluorosulfonyloxy-4-methoxy-phenyl)-2,5-dimethyl-7-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidine |
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![KI7 KI7](https://data.pdbj.org/pdbjplus/data/cc/svg/KI7.svg) | KI7 | Name: | 3-(3-fluorosulfonyloxy-4-methoxy-phenyl)-7-[(4-fluorosulfonyloxyphenyl)methylamino]-2,5-dimethyl-pyrazolo[1,5-a]pyrimidine | Formula: | C22 H20 F2 N4 O7 S2 | SMILES: | COc1ccc(cc1O[S](F)(=O)=O)c2c(C)nn3c(NCc4ccc(O[S](F)(=O)=O)cc4)cc(C)nc23 | InChi: | InChI=1S/C22H20F2N4O7S2/c1-13-10-20(25-12-15-4-7-17(8-5-15)34-36(23,29)30)28-22(26-13)21(14(2)27-28)16-6-9-18(33-3)19(11-16)35-37(24,31)32/h4-11,25H,12H2,1-3H3 | Definition date: | 2023-08-14 | Last modified: | 2023-12-08 | Release date: | 2023-12-13 | Identifier: | 3-(3-fluorosulfonyloxy-4-methoxy-phenyl)-7-[(4-fluorosulfonyloxyphenyl)methylamino]-2,5-dimethyl-pyrazolo[1,5-a]pyrimidine |
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![KIH KIH](https://data.pdbj.org/pdbjplus/data/cc/svg/KIH.svg) | KIH | Name: | 3-(3,4-dimethoxyphenyl)-7-[(4-fluorosulfonyloxyphenyl)methylamino]-2,5-dimethyl-pyrazolo[1,5-a]pyrimidine | Formula: | C23 H23 F N4 O5 S | SMILES: | COc1ccc(cc1OC)c2c(C)nn3c(NCc4ccc(O[S](F)(=O)=O)cc4)cc(C)nc23 | InChi: | InChI=1S/C23H23FN4O5S/c1-14-11-21(25-13-16-5-8-18(9-6-16)33-34(24,29)30)28-23(26-14)22(15(2)27-28)17-7-10-19(31-3)20(12-17)32-4/h5-12,25H,13H2,1-4H3 | Definition date: | 2023-08-14 | Last modified: | 2023-12-08 | Release date: | 2023-12-13 | Identifier: | 3-(3,4-dimethoxyphenyl)-7-[(4-fluorosulfonyloxyphenyl)methylamino]-2,5-dimethyl-pyrazolo[1,5-a]pyrimidine |
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![O7I O7I](https://data.pdbj.org/pdbjplus/data/cc/svg/O7I.svg) | O7I | Name: | (4M)-2-cyclopentyl-4-(7-ethoxyquinazolin-4-yl)benzoic acid | Formula: | C22 H22 N2 O3 | SMILES: | O=C(O)c1ccc(cc1C1CCCC1)c1ncnc2cc(ccc21)OCC | InChi: | InChI=1S/C22H22N2O3/c1-2-27-16-8-10-18-20(12-16)23-13-24-21(18)15-7-9-17(22(25)26)19(11-15)14-5-3-4-6-14/h7-14H,2-6H2,1H3,(H,25,26) | Definition date: | 2023-08-17 | Last modified: | 2023-12-08 | Release date: | 2023-12-13 | Identifier: | (4M)-2-cyclopentyl-4-(7-ethoxyquinazolin-4-yl)benzoic acid |
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![MWF MWF](https://data.pdbj.org/pdbjplus/data/cc/svg/MWF.svg) | MWF | Name: | (2R)-2-[[2-[(4S)-4-[bis(fluoranyl)methyl]-2-oxidanylidene-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide | Formula: | C18 H19 F2 N5 O4 | SMILES: | C[CH](Nc1ccc2c(OCCn3cc(nc23)N4[CH](COC4=O)C(F)F)c1)C(N)=O | InChi: | InChI=1S/C18H19F2N5O4/c1-9(16(21)26)22-10-2-3-11-13(6-10)28-5-4-24-7-14(23-17(11)24)25-12(15(19)20)8-29-18(25)27/h2-3,6-7,9,12,15,22H,4-5,8H2,1H3,(H2,21,26)/t9-,12+/m1/s1 | Synonyms: | Inavolisib | Definition date: | 2022-08-08 | Last modified: | 2023-12-08 | Release date: | 2023-12-13 | Identifier: | (2~{R})-2-[[2-[(4~{S})-4-[bis(fluoranyl)methyl]-2-oxidanylidene-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide |
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![MWU MWU](https://data.pdbj.org/pdbjplus/data/cc/svg/MWU.svg) | MWU | Name: | ~{N}-pyridin-2-ylprop-2-enamide | Formula: | C8 H8 N2 O | SMILES: | C=CC(=O)Nc1ccccn1 | InChi: | InChI=1S/C8H8N2O/c1-2-8(11)10-7-5-3-4-6-9-7/h2-6H,1H2,(H,9,10,11) | Definition date: | 2023-01-05 | Last modified: | 2023-12-08 | Release date: | 2023-12-13 | Identifier: | ~{N}-pyridin-2-ylprop-2-enamide |
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![N6N N6N](https://data.pdbj.org/pdbjplus/data/cc/svg/N6N.svg) | N6N | Name: | 3-(3-bromophenyl)-1,4-dihydro-1,2,4-triazole-5-thione | Formula: | C8 H6 Br N3 S | SMILES: | Brc1cccc(c1)C2=NNC(=S)N2 | InChi: | InChI=1S/C8H6BrN3S/c9-6-3-1-2-5(4-6)7-10-8(13)12-11-7/h1-4H,(H2,10,11,12,13) | Definition date: | 2023-01-11 | Last modified: | 2023-12-08 | Release date: | 2023-12-13 | Identifier: | 3-(3-bromophenyl)-1,4-dihydro-1,2,4-triazole-5-thione |
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![N7C N7C](https://data.pdbj.org/pdbjplus/data/cc/svg/N7C.svg) | N7C | Name: | ~{N}-(1-methylbenzimidazol-4-yl)prop-2-enamide | Formula: | C11 H11 N3 O | SMILES: | Cn1cnc2c(NC(=O)C=C)cccc12 | InChi: | InChI=1S/C11H11N3O/c1-3-10(15)13-8-5-4-6-9-11(8)12-7-14(9)2/h3-7H,1H2,2H3,(H,13,15) | Definition date: | 2023-01-11 | Last modified: | 2023-12-08 | Release date: | 2023-12-13 | Identifier: | ~{N}-(1-methylbenzimidazol-4-yl)prop-2-enamide |
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![N86 N86](https://data.pdbj.org/pdbjplus/data/cc/svg/N86.svg) | N86 | Name: | ~{N}-quinolin-7-ylprop-2-enamide | Formula: | C12 H10 N2 O | SMILES: | C=CC(=O)Nc1ccc2cccnc2c1 | InChi: | InChI=1S/C12H10N2O/c1-2-12(15)14-10-6-5-9-4-3-7-13-11(9)8-10/h2-8H,1H2,(H,14,15) | Definition date: | 2023-01-11 | Last modified: | 2023-12-08 | Release date: | 2023-12-13 | Identifier: | ~{N}-quinolin-7-ylprop-2-enamide |
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![N8O N8O](https://data.pdbj.org/pdbjplus/data/cc/svg/N8O.svg) | N8O | Name: | ~{N}-[7-(dimethylamino)-2-methyl-pyrazolo[1,5-a]pyrimidin-5-yl]prop-2-enamide | Formula: | C12 H15 N5 O | SMILES: | CN(C)c1cc(NC(=O)C=C)nc2cc(C)nn12 | InChi: | InChI=1S/C12H15N5O/c1-5-11(18)14-9-7-12(16(3)4)17-10(13-9)6-8(2)15-17/h5-7H,1H2,2-4H3,(H,13,14,18) | Definition date: | 2023-01-11 | Last modified: | 2023-12-08 | Release date: | 2023-12-13 | Identifier: | ~{N}-[7-(dimethylamino)-2-methyl-pyrazolo[1,5-a]pyrimidin-5-yl]prop-2-enamide |
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![N99 N99](https://data.pdbj.org/pdbjplus/data/cc/svg/N99.svg) | N99 | Name: | ~{N}-pyrazolo[1,5-a]pyridin-2-ylprop-2-enamide | Formula: | C10 H9 N3 O | SMILES: | C=CC(=O)Nc1cc2ccccn2n1 | InChi: | InChI=1S/C10H9N3O/c1-2-10(14)11-9-7-8-5-3-4-6-13(8)12-9/h2-7H,1H2,(H,11,12,14) | Definition date: | 2023-01-11 | Last modified: | 2023-12-08 | Release date: | 2023-12-13 | Identifier: | ~{N}-pyrazolo[1,5-a]pyridin-2-ylprop-2-enamide |
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![N9L N9L](https://data.pdbj.org/pdbjplus/data/cc/svg/N9L.svg) | N9L | Name: | ~{N}-(4-phenylpyridin-2-yl)prop-2-enamide | Formula: | C14 H12 N2 O | SMILES: | C=CC(=O)Nc1cc(ccn1)c2ccccc2 | InChi: | InChI=1S/C14H12N2O/c1-2-14(17)16-13-10-12(8-9-15-13)11-6-4-3-5-7-11/h2-10H,1H2,(H,15,16,17) | Definition date: | 2023-01-11 | Last modified: | 2023-12-08 | Release date: | 2023-12-13 | Identifier: | ~{N}-(4-phenylpyridin-2-yl)prop-2-enamide |
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![N9R N9R](https://data.pdbj.org/pdbjplus/data/cc/svg/N9R.svg) | N9R | Name: | ~{N}-[6-(1-methylindol-3-yl)pyrimidin-4-yl]prop-2-enamide | Formula: | C16 H14 N4 O | SMILES: | Cn1cc(c2cc(NC(=O)C=C)ncn2)c3ccccc13 | InChi: | InChI=1S/C16H14N4O/c1-3-16(21)19-15-8-13(17-10-18-15)12-9-20(2)14-7-5-4-6-11(12)14/h3-10H,1H2,2H3,(H,17,18,19,21) | Definition date: | 2023-01-11 | Last modified: | 2023-12-08 | Release date: | 2023-12-13 | Identifier: | ~{N}-[6-(1-methylindol-3-yl)pyrimidin-4-yl]prop-2-enamide |
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![7TG 7TG](https://data.pdbj.org/pdbjplus/data/cc/svg/7TG.svg) | 7TG | Name: | [(1S,3S,6S,7S,8R,9S)-6-[(4-methoxyphenyl)methyl]-3-(methylamino)-7-oxidanyl-5-azatricyclo[6.3.1.0^1,5]dodecan-9-yl] dihydrogen phosphate | Formula: | C20 H31 N2 O6 P | SMILES: | CN[CH]1CN2[CH](Cc3ccc(OC)cc3)[CH](O)[CH]4C[C]2(CC[CH]4O[P](O)(O)=O)C1 | InChi: | InChI=1S/C20H31N2O6P/c1-21-14-10-20-8-7-18(28-29(24,25)26)16(11-20)19(23)17(22(20)12-14)9-13-3-5-15(27-2)6-4-13/h3-6,14,16-19,21,23H,7-12H2,1-2H3,(H2,24,25,26)/t14-,16-,17-,18-,19-,20+/m0/s1 | Definition date: | 2021-10-25 | Last modified: | 2023-12-08 | Release date: | 2023-12-13 | Identifier: | [(1~{S},3~{S},6~{S},7~{S},8~{R},9~{S})-6-[(4-methoxyphenyl)methyl]-3-(methylamino)-7-oxidanyl-5-azatricyclo[6.3.1.0^{1,5}]dodecan-9-yl] dihydrogen phosphate |
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