| NQ4 | Name: | [[(2~{R},5~{S})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate | Formula: | C9 H16 N3 O12 P3 | SMILES: | NC1=NC(=O)N(C=C1)[CH]2CC[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2 | InChi: | InChI=1S/C9H16N3O12P3/c10-7-3-4-12(9(13)11-7)8-2-1-6(22-8)5-21-26(17,18)24-27(19,20)23-25(14,15)16/h3-4,6,8H,1-2,5H2,(H,17,18)(H,19,20)(H2,10,11,13)(H2,14,15,16)/t6-,8+/m1/s1 | Definition date: | 2019-05-23 | Last modified: | 2019-07-19 | Release date: | 2019-07-24 | Identifier: | [[(2~{R},5~{S})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate |
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| XX0 | Name: | 2-chloro-N-{4-chloro-3-[(morpholin-4-yl)sulfonyl]phenyl}acetamide | Formula: | C12 H14 Cl2 N2 O4 S | SMILES: | C(C(=O)Nc1ccc(Cl)c(c1)S(=O)(=O)N2CCOCC2)Cl | InChi: | InChI=1S/C12H14Cl2N2O4S/c13-8-12(17)15-9-1-2-10(14)11(7-9)21(18,19)16-3-5-20-6-4-16/h1-2,7H,3-6,8H2,(H,15,17) | Definition date: | 2019-07-03 | Last modified: | 2019-07-19 | Release date: | 2019-07-24 | Identifier: | 2-chloro-N-{4-chloro-3-[(morpholin-4-yl)sulfonyl]phenyl}acetamide |
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| HLA | Name: | 1,5-anhydro-4,6-O-[(1R)-1-carboxyethylidene]-D-galactitol | Formula: | C9 H14 O7 | SMILES: | C12OC(C)(C(=O)O)OCC1OCC(C2O)O | InChi: | InChI=1S/C9H14O7/c1-9(8(12)13)15-3-5-7(16-9)6(11)4(10)2-14-5/h4-7,10-11H,2-3H2,1H3,(H,12,13)/t4-,5+,6+,7-,9+/m0/s1 | Definition date: | 2018-07-10 | Last modified: | 2019-07-12 | Release date: | 2019-07-17 | Identifier: | 1,5-anhydro-4,6-O-[(1R)-1-carboxyethylidene]-D-galactitol |
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| HNS | Name: | 3-hydroxy-6-(2-methylphenyl)-4-oxo-1,4-dihydropyridine-2-carboxylic acid | Formula: | C13 H11 N O4 | SMILES: | O=C(O)C=1NC(=CC(C=1O)=O)c2ccccc2C | InChi: | InChI=1S/C13H11NO4/c1-7-4-2-3-5-8(7)9-6-10(15)12(16)11(14-9)13(17)18/h2-6,16H,1H3,(H,14,15)(H,17,18) | Definition date: | 2018-07-16 | Last modified: | 2019-07-12 | Release date: | 2019-07-17 | Identifier: | 3-hydroxy-6-(2-methylphenyl)-4-oxo-1,4-dihydropyridine-2-carboxylic acid |
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| HNY | Name: | 6-(2-ethylphenyl)-3-hydroxy-4-oxo-1,4-dihydropyridine-2-carboxylic acid | Formula: | C14 H13 N O4 | SMILES: | O=C(O)C=1NC(=CC(C=1O)=O)c2c(cccc2)CC | InChi: | InChI=1S/C14H13NO4/c1-2-8-5-3-4-6-9(8)10-7-11(16)13(17)12(15-10)14(18)19/h3-7,17H,2H2,1H3,(H,15,16)(H,18,19) | Definition date: | 2018-07-16 | Last modified: | 2019-07-12 | Release date: | 2019-07-17 | Identifier: | 6-(2-ethylphenyl)-3-hydroxy-4-oxo-1,4-dihydropyridine-2-carboxylic acid |
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| HO1 | Name: | 3-hydroxy-4-oxo-6-[3-(1H-tetrazol-5-yl)phenyl]-1,4-dihydropyridine-2-carboxylic acid | Formula: | C13 H9 N5 O4 | SMILES: | OC(=O)C=1NC(=CC(C=1O)=O)c2cccc(c2)c3nnnn3 | InChi: | InChI=1S/C13H9N5O4/c19-9-5-8(14-10(11(9)20)13(21)22)6-2-1-3-7(4-6)12-15-17-18-16-12/h1-5,20H,(H,14,19)(H,21,22)(H,15,16,17,18) | Definition date: | 2018-07-16 | Last modified: | 2019-07-12 | Release date: | 2019-07-17 | Identifier: | 3-hydroxy-4-oxo-6-[3-(1H-tetrazol-5-yl)phenyl]-1,4-dihydropyridine-2-carboxylic acid |
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| HOG | Name: | 6-(3-carboxyphenyl)-3-hydroxy-4-oxo-1,4-dihydropyridine-2-carboxylic acid | Formula: | C13 H9 N O6 | SMILES: | OC(c1cccc(c1)C=2NC(C(O)=O)=C(O)C(C=2)=O)=O | InChi: | InChI=1S/C13H9NO6/c15-9-5-8(14-10(11(9)16)13(19)20)6-2-1-3-7(4-6)12(17)18/h1-5,16H,(H,14,15)(H,17,18)(H,19,20) | Definition date: | 2018-07-16 | Last modified: | 2019-07-12 | Release date: | 2019-07-17 | Identifier: | 6-(3-carboxyphenyl)-3-hydroxy-4-oxo-1,4-dihydropyridine-2-carboxylic acid |
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| HQ7 | Name: | 5-[(5R)-5-[(7-fluoro-1,1-dimethyl-2,3-dihydro-1H-inden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-1,6-naphthyridin-6(5H)-yl]-5-oxopentanoic acid | Formula: | C26 H30 F N3 O5 | SMILES: | c1c(OC)nc4c(c1)C(C(=O)Nc3cc2CCC(c2c(c3)F)(C)C)N(CC4)C(CCCC(O)=O)=O | InChi: | InChI=1S/C26H30FN3O5/c1-26(2)11-9-15-13-16(14-18(27)23(15)26)28-25(34)24-17-7-8-20(35-3)29-19(17)10-12-30(24)21(31)5-4-6-22(32)33/h7-8,13-14,24H,4-6,9-12H2,1-3H3,(H,28,34)(H,32,33)/t24-/m1/s1 | Definition date: | 2018-07-16 | Last modified: | 2019-07-12 | Release date: | 2019-07-17 | Identifier: | 5-[(5R)-5-[(7-fluoro-1,1-dimethyl-2,3-dihydro-1H-inden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-1,6-naphthyridin-6(5H)-yl]-5-oxopentanoic acid |
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| HRJ | Name: | 3-hydroxy-6-[2-methyl-4-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]-4-oxo-1,4-dihydropyridine-2-carboxylic acid | Formula: | C15 H11 N3 O6 | SMILES: | O=C(O)C=1NC(=CC(C=1O)=O)c2ccc(cc2C)C3=NOC(=O)N3 | InChi: | InChI=1S/C15H11N3O6/c1-6-4-7(13-17-15(23)24-18-13)2-3-8(6)9-5-10(19)12(20)11(16-9)14(21)22/h2-5,20H,1H3,(H,16,19)(H,21,22)(H,17,18,23) | Definition date: | 2018-07-18 | Last modified: | 2019-07-12 | Release date: | 2019-07-17 | Identifier: | 3-hydroxy-6-[2-methyl-4-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]-4-oxo-1,4-dihydropyridine-2-carboxylic acid |
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| G8B | Name: | 3-azanyl-~{N}-(2-methoxyphenyl)-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide | Formula: | C23 H26 N6 O4 S | SMILES: | COc1ccccc1NC(=O)c2nc(cnc2N)c3ccc(cc3)[S](=O)(=O)N4CCN(C)CC4 | InChi: | InChI=1S/C23H26N6O4S/c1-28-11-13-29(14-12-28)34(31,32)17-9-7-16(8-10-17)19-15-25-22(24)21(26-19)23(30)27-18-5-3-4-6-20(18)33-2/h3-10,15H,11-14H2,1-2H3,(H2,24,25)(H,27,30) | Definition date: | 2018-09-05 | Last modified: | 2019-07-12 | Release date: | 2019-07-17 | Identifier: | 3-azanyl-~{N}-(2-methoxyphenyl)-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide |
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| G8E | Name: | 3-azanyl-6-(4-morpholin-4-ylsulfonylphenyl)-~{N}-pyridin-3-yl-pyrazine-2-carboxamide | Formula: | C20 H20 N6 O4 S | SMILES: | Nc1ncc(nc1C(=O)Nc2cccnc2)c3ccc(cc3)[S](=O)(=O)N4CCOCC4 | InChi: | InChI=1S/C20H20N6O4S/c21-19-18(20(27)24-15-2-1-7-22-12-15)25-17(13-23-19)14-3-5-16(6-4-14)31(28,29)26-8-10-30-11-9-26/h1-7,12-13H,8-11H2,(H2,21,23)(H,24,27) | Definition date: | 2018-09-05 | Last modified: | 2019-07-12 | Release date: | 2019-07-17 | Identifier: | 3-azanyl-6-(4-morpholin-4-ylsulfonylphenyl)-~{N}-pyridin-3-yl-pyrazine-2-carboxamide |
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| KUP | Name: | 5-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine | Formula: | C13 H16 N4 O2 | SMILES: | Nc2ncc(Cc1ccc(c(OC)c1)OC)c(n2)N | InChi: | InChI=1S/C13H16N4O2/c1-18-10-4-3-8(6-11(10)19-2)5-9-7-16-13(15)17-12(9)14/h3-4,6-7H,5H2,1-2H3,(H4,14,15,16,17) | Definition date: | 2019-01-16 | Last modified: | 2019-07-12 | Release date: | 2019-07-17 | Identifier: | 5-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine |
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| KXM | Name: | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3R,4R)-5-[(4aR)-7,8-dimethyl-2,4-dioxo-5-(2-phenylethyl)-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name) | Formula: | C35 H43 N9 O15 P2 | SMILES: | c14cc(c(cc1N(CCc2ccccc2)C3C(NC(N=C3N4CC(O)C(C(O)COP(O)(=O)OP(=O)(O)OCC7C(C(C(n6cnc5c(ncnc56)N)O7)O)O)O)=O)=O)C)C | InChi: | InChI=1S/C35H43N9O15P2/c1-17-10-20-21(11-18(17)2)43(32-26(33(50)41-35(51)40-32)42(20)9-8-19-6-4-3-5-7-19)12-22(45)27(47)23(46)13-56-60(52,53)59-61(54,55)57-14-24-28(48)29(49)34(58-24)44-16-39-25-30(36)37-15-38-31(25)44/h3-7,10-11,15-16,22-24,26-29,34,45-49H,8-9,12-14H2,1-2H3,(H,52,53)(H,54,55)(H2,36,37,38)(H,41,50,51)/t22-,23-,24-,26-,27-,28-,29-,34-/m1/s1 | Definition date: | 2019-01-23 | Last modified: | 2019-07-12 | Release date: | 2019-07-17 | Identifier: | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3R,4R)-5-[(4aR)-7,8-dimethyl-2,4-dioxo-5-(2-phenylethyl)-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name) |
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| KZ5 | Name: | (2~{S})-2-(dimethylamino)-3-(2-sulfo-1~{H}-imidazol-4-yl)propanoic acid | Formula: | C8 H13 N3 O5 S | SMILES: | CN(C)[CH](Cc1c[nH]c(n1)[S](O)(=O)=O)C(O)=O | InChi: | InChI=1S/C8H13N3O5S/c1-11(2)6(7(12)13)3-5-4-9-8(10-5)17(14,15)16/h4,6H,3H2,1-2H3,(H,9,10)(H,12,13)(H,14,15,16)/t6-/m0/s1 | Definition date: | 2019-07-05 | Last modified: | 2019-07-12 | Release date: | 2019-07-17 | Identifier: | (2~{S})-2-(dimethylamino)-3-(2-sulfo-1~{H}-imidazol-4-yl)propanoic acid |
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| FKW | Name: | 2-(1~{H}-indol-3-yl)-~{N}-[(~{E})-(4-nitro-3-oxidanyl-phenyl)methylideneamino]ethanamide | Formula: | C17 H14 N4 O4 | SMILES: | Oc1cc(ccc1[N+]([O-])=O)C=NNC(=O)Cc2c[nH]c3ccccc23 | InChi: | InChI=1S/C17H14N4O4/c22-16-7-11(5-6-15(16)21(24)25)9-19-20-17(23)8-12-10-18-14-4-2-1-3-13(12)14/h1-7,9-10,18,22H,8H2,(H,20,23)/b19-9+ | Definition date: | 2018-07-18 | Last modified: | 2019-07-12 | Release date: | 2019-07-17 | Identifier: | 2-(1~{H}-indol-3-yl)-~{N}-[(~{E})-(4-nitro-3-oxidanyl-phenyl)methylideneamino]ethanamide |
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| FMH | Name: | 4-[5-(chloromethyl)-1,3-selenazol-2-yl]benzenesulfonamide | Formula: | C10 H9 Cl N2 O2 S Se | SMILES: | N[S](=O)(=O)c1ccc(cc1)c2[se]c(CCl)cn2 | InChi: | InChI=1S/C10H9ClN2O2SSe/c11-5-9-6-13-10(17-9)7-1-3-8(4-2-7)16(12,14)15/h1-4,6H,5H2,(H2,12,14,15) | Definition date: | 2018-07-20 | Last modified: | 2019-07-12 | Release date: | 2019-07-17 | Identifier: | 4-[5-(chloromethyl)-1,3-selenazol-2-yl]benzenesulfonamide |
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| JWM | Name: | N-[(2R)-1-(hydroxyamino)-3-methyl-3-(methylsulfonyl)-1-oxobutan-2-yl]-4-(6-hydroxyhexa-1,3-diyn-1-yl)benzamide | Formula: | C19 H22 N2 O6 S | SMILES: | N(C(C(=O)NO)C(C)(C)S(C)(=O)=O)C(c1ccc(C#CC#CCCO)cc1)=O | InChi: | InChI=1S/C19H22N2O6S/c1-19(2,28(3,26)27)16(18(24)21-25)20-17(23)15-11-9-14(10-12-15)8-6-4-5-7-13-22/h9-12,16,22,25H,7,13H2,1-3H3,(H,20,23)(H,21,24)/t16-/m1/s1 | Definition date: | 2018-10-05 | Last modified: | 2019-07-12 | Release date: | 2019-07-17 | Identifier: | N-[(2R)-1-(hydroxyamino)-3-methyl-3-(methylsulfonyl)-1-oxobutan-2-yl]-4-(6-hydroxyhexa-1,3-diyn-1-yl)benzamide |
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| JWP | Name: | N-[(2S)-1-(hydroxyamino)-3-methyl-3-{[(oxetan-3-yl)methyl]sulfonyl}-1-oxobutan-2-yl]-4-(6-hydroxyhexa-1,3-diyn-1-yl)benzamide | Formula: | C22 H26 N2 O7 S | SMILES: | C(S(C(C)(C(C(=O)NO)NC(c1ccc(C#CC#CCCO)cc1)=O)C)(=O)=O)C2COC2 | InChi: | InChI=1S/C22H26N2O7S/c1-22(2,32(29,30)15-17-13-31-14-17)19(21(27)24-28)23-20(26)18-10-8-16(9-11-18)7-5-3-4-6-12-25/h8-11,17,19,25,28H,6,12-15H2,1-2H3,(H,23,26)(H,24,27)/t19-/m0/s1 | Definition date: | 2018-10-05 | Last modified: | 2019-07-12 | Release date: | 2019-07-17 | Identifier: | N-[(2S)-1-(hydroxyamino)-3-methyl-3-{[(oxetan-3-yl)methyl]sulfonyl}-1-oxobutan-2-yl]-4-(6-hydroxyhexa-1,3-diyn-1-yl)benzamide |
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| JWV | Name: | N-[(1S)-2-(hydroxyamino)-1-(3-methoxy-1,1-dioxo-1lambda~6~-thietan-3-yl)-2-oxoethyl]-4-(6-hydroxyhexa-1,3-diyn-1-yl)benzamide | Formula: | C19 H20 N2 O7 S | SMILES: | C(CO)C#CC#Cc1ccc(cc1)C(=O)NC(C2(CS(C2)(=O)=O)OC)C(=O)NO | InChi: | InChI=1S/C19H20N2O7S/c1-28-19(12-29(26,27)13-19)16(18(24)21-25)20-17(23)15-9-7-14(8-10-15)6-4-2-3-5-11-22/h7-10,16,22,25H,5,11-13H2,1H3,(H,20,23)(H,21,24)/t16-/m1/s1 | Definition date: | 2018-10-05 | Last modified: | 2019-07-12 | Release date: | 2019-07-17 | Identifier: | N-[(1S)-2-(hydroxyamino)-1-(3-methoxy-1,1-dioxo-1lambda~6~-thietan-3-yl)-2-oxoethyl]-4-(6-hydroxyhexa-1,3-diyn-1-yl)benzamide |
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| K9T | Name: | 2-[4-(1,3-benzothiazol-5-ylamino)-6-~{tert}-butylsulfonyl-quinazolin-7-yl]oxyethyl dihydrogen phosphate | Formula: | C21 H23 N4 O7 P S2 | SMILES: | CC(C)(C)[S](=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1OCCO[P](O)(O)=O | InChi: | InChI=1S/C21H23N4O7PS2/c1-21(2,3)35(29,30)19-9-14-15(10-17(19)31-6-7-32-33(26,27)28)22-11-23-20(14)25-13-4-5-18-16(8-13)24-12-34-18/h4-5,8-12H,6-7H2,1-3H3,(H,22,23,25)(H2,26,27,28) | Definition date: | 2019-05-08 | Last modified: | 2019-07-12 | Release date: | 2019-07-17 | Identifier: | 2-[4-(1,3-benzothiazol-5-ylamino)-6-~{tert}-butylsulfonyl-quinazolin-7-yl]oxyethyl dihydrogen phosphate |
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| KA2 | Name: | 2-[4-(1,3-benzothiazol-5-ylamino)-6-~{tert}-butylsulfonyl-quinazolin-7-yl]oxyethanol | Formula: | C21 H22 N4 O4 S2 | SMILES: | CC(C)(C)[S](=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1OCCO | InChi: | InChI=1S/C21H22N4O4S2/c1-21(2,3)31(27,28)19-9-14-15(10-17(19)29-7-6-26)22-11-23-20(14)25-13-4-5-18-16(8-13)24-12-30-18/h4-5,8-12,26H,6-7H2,1-3H3,(H,22,23,25) | Definition date: | 2019-05-08 | Last modified: | 2019-07-12 | Release date: | 2019-07-17 | Identifier: | 2-[4-(1,3-benzothiazol-5-ylamino)-6-~{tert}-butylsulfonyl-quinazolin-7-yl]oxyethanol |
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| B0L | Name: | 4-hydroxy-3-[(2S,6E,8E)-2-methyldeca-6,8-dienoyl]-5-phenylpyridin-2(1H)-one | Formula: | C22 H25 N O3 | SMILES: | c1ccccc1C=2C(=C(C(C(C)CCCC=[C@H]C=[C@H]C)=O)C(=O)NC=2)O | InChi: | InChI=1S/C22H25NO3/c1-3-4-5-6-7-9-12-16(2)20(24)19-21(25)18(15-23-22(19)26)17-13-10-8-11-14-17/h3-6,8,10-11,13-16H,7,9,12H2,1-2H3,(H2,23,25,26)/b4-3+,6-5+/t16-/m0/s1 | Definition date: | 2018-12-21 | Last modified: | 2019-07-12 | Release date: | 2019-07-17 | Identifier: | 4-hydroxy-3-[(2S,6E,8E)-2-methyldeca-6,8-dienoyl]-5-phenylpyridin-2(1H)-one |
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| B3O | Name: | (1R,2R,4aS,8S,8aR)-2,8-dimethyl-5'-phenyl-4a,5,6,7,8,8a-hexahydro-2H,2'H-spiro[naphthalene-1,3'-pyridine]-2',4'(1'H)-dione | Formula: | C22 H25 N O2 | SMILES: | C2(C)C=CC1CCCC(C1C23C(=O)NC=C(C3=O)c4ccccc4)C | InChi: | InChI=1S/C22H25NO2/c1-14-7-6-10-17-12-11-15(2)22(19(14)17)20(24)18(13-23-21(22)25)16-8-4-3-5-9-16/h3-5,8-9,11-15,17,19H,6-7,10H2,1-2H3,(H,23,25)/t14-,15+,17-,19+,22+/m0/s1 | Definition date: | 2019-01-10 | Last modified: | 2019-07-12 | Release date: | 2019-07-17 | Identifier: | (1R,2R,4aS,8S,8aR)-2,8-dimethyl-5'-phenyl-4a,5,6,7,8,8a-hexahydro-2H,2'H-spiro[naphthalene-1,3'-pyridine]-2',4'(1'H)-dione |
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| B9C | Name: | N-{2-[({3-[6-(piperazin-1-yl)pyridin-3-yl]-1H-indazol-5-yl}amino)methyl]phenyl}methanesulfonamide | Formula: | C24 H27 N7 O2 S | SMILES: | C1N(CCNC1)c2ncc(cc2)c3nnc4c3cc(cc4)NCc5ccccc5NS(C)(=O)=O | InChi: | InChI=1S/C24H27N7O2S/c1-34(32,33)30-21-5-3-2-4-17(21)15-26-19-7-8-22-20(14-19)24(29-28-22)18-6-9-23(27-16-18)31-12-10-25-11-13-31/h2-9,14,16,25-26,30H,10-13,15H2,1H3,(H,28,29) | Definition date: | 2019-01-25 | Last modified: | 2019-07-12 | Release date: | 2019-07-17 | Identifier: | N-{2-[({3-[6-(piperazin-1-yl)pyridin-3-yl]-1H-indazol-5-yl}amino)methyl]phenyl}methanesulfonamide |
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| BX6 | Name: | [(1R)-1-[[(2S)-2-methyl-3-sulfanyl-propanoyl]amino]-2-phenyl-ethyl]boronic acid | Formula: | C12 H18 B N O3 S | SMILES: | C[CH](CS)C(=O)N[CH](Cc1ccccc1)B(O)O | InChi: | InChI=1S/C12H18BNO3S/c1-9(8-18)12(15)14-11(13(16)17)7-10-5-3-2-4-6-10/h2-6,9,11,16-18H,7-8H2,1H3,(H,14,15)/t9-,11+/m1/s1 | Definition date: | 2019-03-27 | Last modified: | 2019-07-12 | Release date: | 2019-07-17 | Identifier: | [(1~{R})-1-[[(2~{S})-2-methyl-3-sulfanyl-propanoyl]amino]-2-phenyl-ethyl]boronic acid |
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