 | | TAH | | Name: | 2-(benzyloxy)benzohydrazide | | Formula: | C14 H14 N2 O2 | | SMILES: | NNC(=O)c1ccccc1OCc2ccccc2 | | InChi: | InChI=1S/C14H14N2O2/c15-16-14(17)12-8-4-5-9-13(12)18-10-11-6-2-1-3-7-11/h1-9H,10,15H2,(H,16,17) | | Synonyms: | 2-phenylmethoxybenzohydrazide | | Definition date: | 2020-12-20 | | Last modified: | 2022-01-07 | | Release date: | 2022-01-12 | | Identifier: | 2-phenylmethoxybenzohydrazide |
|
 | | TB5 | | Name: | 4-(4-pyrrol-1-ylphenyl)morpholine | | Formula: | C14 H16 N2 O | | SMILES: | C1CN(CCO1)c2ccc(cc2)n3cccc3 | | InChi: | InChI=1S/C14H16N2O/c1-2-8-15(7-1)13-3-5-14(6-4-13)16-9-11-17-12-10-16/h1-8H,9-12H2 | | Synonyms: | 4-[4-(1H-pyrrol-1-yl)phenyl]morpholine | | Definition date: | 2020-12-20 | | Last modified: | 2022-01-07 | | Release date: | 2022-01-12 | | Identifier: | 4-(4-pyrrol-1-ylphenyl)morpholine |
|
 | | SWQ | | Name: | 6-(3-methylsulfanylphenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one | | Formula: | C12 H10 N4 O S2 | | SMILES: | CSc1cccc(SC2=NN3C(=O)NN=C3C=C2)c1 | | InChi: | InChI=1S/C12H10N4OS2/c1-18-8-3-2-4-9(7-8)19-11-6-5-10-13-14-12(17)16(10)15-11/h2-7H,1H3,(H,14,17) | | Definition date: | 2020-12-02 | | Last modified: | 2022-01-07 | | Release date: | 2022-01-12 | | Identifier: | 6-(3-methylsulfanylphenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one |
|
 | | SWT | | Name: | 6-(4-methylphenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one | | Formula: | C12 H10 N4 O S | | SMILES: | Cc1ccc(SC2=NN3C(=O)NN=C3C=C2)cc1 | | InChi: | InChI=1S/C12H10N4OS/c1-8-2-4-9(5-3-8)18-11-7-6-10-13-14-12(17)16(10)15-11/h2-7H,1H3,(H,14,17) | | Definition date: | 2020-12-02 | | Last modified: | 2022-01-07 | | Release date: | 2022-01-12 | | Identifier: | 6-(4-methylphenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one |
|
 | | SXQ | | Name: | 3-(3,4-dichlorophenyl)sulfanyl-1$l^{4},2,7,8-tetrazabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-9-one | | Formula: | C11 H6 Cl2 N4 O S | | SMILES: | Clc1ccc(SC2=NN3C(=O)NN=C3C=C2)cc1Cl | | InChi: | InChI=1S/C11H6Cl2N4OS/c12-7-2-1-6(5-8(7)13)19-10-4-3-9-14-15-11(18)17(9)16-10/h1-5H,(H,15,18) | | Definition date: | 2020-12-03 | | Last modified: | 2022-01-07 | | Release date: | 2022-01-12 | | Identifier: | 6-(3,4-dichlorophenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one |
|
 | | TE5 | | Name: | 4-methoxy-6-phenyl-pyrimidin-2-amine | | Formula: | C11 H11 N3 O | | SMILES: | COc1cc(nc(N)n1)c2ccccc2 | | InChi: | InChI=1S/C11H11N3O/c1-15-10-7-9(13-11(12)14-10)8-5-3-2-4-6-8/h2-7H,1H3,(H2,12,13,14) | | Synonyms: | 4-methoxy-6-phenylpyrimidin-2-ylamine | | Definition date: | 2020-12-21 | | Last modified: | 2022-01-07 | | Release date: | 2022-01-12 | | Identifier: | 4-methoxy-6-phenyl-pyrimidin-2-amine |
|
 | | TE8 | | Name: | (2~{R})-2-(4-phenylphenoxy)propanoic acid | | Formula: | C15 H14 O3 | | SMILES: | C[CH](Oc1ccc(cc1)c2ccccc2)C(O)=O | | InChi: | InChI=1S/C15H14O3/c1-11(15(16)17)18-14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-11H,1H3,(H,16,17)/t11-/m1/s1 | | Definition date: | 2020-12-21 | | Last modified: | 2022-01-07 | | Release date: | 2022-01-12 | | Identifier: | (2~{R})-2-(4-phenylphenoxy)propanoic acid |
|
 | | TEH | | Name: | 4-(2-phenoxyethanoyl)piperazin-2-one | | Formula: | C12 H14 N2 O3 | | SMILES: | O=C1CN(CCN1)C(=O)COc2ccccc2 | | InChi: | InChI=1S/C12H14N2O3/c15-11-8-14(7-6-13-11)12(16)9-17-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,13,15) | | Definition date: | 2020-12-21 | | Last modified: | 2022-01-07 | | Release date: | 2022-01-12 | | Identifier: | 4-(2-phenoxyethanoyl)piperazin-2-one |
|
 | | TEK | | Name: | ~{N}-(1-ethylbenzimidazol-2-yl)ethanamide | | Formula: | C11 H13 N3 O | | SMILES: | CCn1c(NC(C)=O)nc2ccccc12 | | InChi: | InChI=1S/C11H13N3O/c1-3-14-10-7-5-4-6-9(10)13-11(14)12-8(2)15/h4-7H,3H2,1-2H3,(H,12,13,15) | | Definition date: | 2020-12-21 | | Last modified: | 2022-01-07 | | Release date: | 2022-01-12 | | Identifier: | ~{N}-(1-ethylbenzimidazol-2-yl)ethanamide |
|
 | | Y5D | | Name: | {1-(ethylsulfonyl)-3-[4-(2-{[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]azetidin-3-yl}acetonitrile | | Formula: | C28 H32 F N9 O2 S | | SMILES: | c5c(c4c1c(ncc1)nc(Nc3ccc(C2CCN(C)CC2)c(c3)F)n4)cnn5C6(CN(C6)S(CC)(=O)=O)CC#N | | InChi: | InChI=1S/C28H32FN9O2S/c1-3-41(39,40)37-17-28(18-37,9-10-30)38-16-20(15-32-38)25-23-6-11-31-26(23)35-27(34-25)33-21-4-5-22(24(29)14-21)19-7-12-36(2)13-8-19/h4-6,11,14-16,19H,3,7-9,12-13,17-18H2,1-2H3,(H2,31,33,34,35) | | Definition date: | 2021-02-04 | | Last modified: | 2022-01-07 | | Release date: | 2022-01-12 | | Identifier: | {1-(ethylsulfonyl)-3-[4-(2-{[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]azetidin-3-yl}acetonitrile |
|
 | | Y5G | | Name: | {1-(ethylsulfonyl)-3-[4-(2-{[4-(1-methylpiperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]azetidin-3-yl}acetonitrile | | Formula: | C28 H33 N9 O2 S | | SMILES: | c5c(c3c4c(nc(Nc2ccc(C1CCN(C)CC1)cc2)n3)ncc4)cnn5C6(CN(C6)S(CC)(=O)=O)CC#N | | InChi: | InChI=1S/C28H33N9O2S/c1-3-40(38,39)36-18-28(19-36,11-12-29)37-17-22(16-31-37)25-24-8-13-30-26(24)34-27(33-25)32-23-6-4-20(5-7-23)21-9-14-35(2)15-10-21/h4-8,13,16-17,21H,3,9-11,14-15,18-19H2,1-2H3,(H2,30,32,33,34) | | Definition date: | 2021-02-04 | | Last modified: | 2022-01-07 | | Release date: | 2022-01-12 | | Identifier: | {1-(ethylsulfonyl)-3-[4-(2-{[4-(1-methylpiperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]azetidin-3-yl}acetonitrile |
|
 | | TEZ | | Name: | N-(2,1,3-Benzothiadiazol-5-yl)acetamide | | Formula: | C8 H7 N3 O S | | SMILES: | CC(=O)Nc1ccc2nsnc2c1 | | InChi: | InChI=1S/C8H7N3OS/c1-5(12)9-6-2-3-7-8(4-6)11-13-10-7/h2-4H,1H3,(H,9,12) | | Synonyms: | ~{N}-(2,1,3-benzothiadiazol-5-yl)ethanamide | | Definition date: | 2020-12-21 | | Last modified: | 2022-01-07 | | Release date: | 2022-01-12 | | Identifier: | ~{N}-(2,1,3-benzothiadiazol-5-yl)ethanamide |
|
 | | T0B | | Name: | [(4~{a}~{R},8~{a}~{S})-4-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)-2,3,4~{a},5,6,7,8,8~{a}-octahydroquinoxalin-1-yl]-(furan-2-yl)methanone | | Formula: | C23 H27 N5 O4 | | SMILES: | COc1cc2nc(nc(N)c2cc1OC)N3CCN([CH]4CCCC[CH]34)C(=O)c5occc5 | | InChi: | InChI=1S/C23H27N5O4/c1-30-19-12-14-15(13-20(19)31-2)25-23(26-21(14)24)28-10-9-27(16-6-3-4-7-17(16)28)22(29)18-8-5-11-32-18/h5,8,11-13,16-17H,3-4,6-7,9-10H2,1-2H3,(H2,24,25,26)/t16-,17+/m0/s1 | | Definition date: | 2020-12-08 | | Last modified: | 2022-01-07 | | Release date: | 2022-01-12 | | Identifier: | [(4~{a}~{R},8~{a}~{S})-4-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)-2,3,4~{a},5,6,7,8,8~{a}-octahydroquinoxalin-1-yl]-(furan-2-yl)methanone |
|
 | | WCD | | Name: | (2R,3R,5R)-3-{[2-({N-[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]-beta-alanyl}amino)ethyl]sulfanyl}-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid | | Formula: | C18 H29 N3 O7 S | | SMILES: | C(O)C(C)(C)C(O)C(NCCC(NCCSC1C(N2C(CC2C1)=O)C(O)=O)=O)=O | | InChi: | InChI=1S/C18H29N3O7S/c1-18(2,9-22)15(25)16(26)20-4-3-12(23)19-5-6-29-11-7-10-8-13(24)21(10)14(11)17(27)28/h10-11,14-15,22,25H,3-9H2,1-2H3,(H,19,23)(H,20,26)(H,27,28)/t10-,11+,14-,15-/m0/s1 | | Synonyms: | (2R)-pantetheinylated carbapenam | | Definition date: | 2020-10-12 | | Last modified: | 2022-01-07 | | Release date: | 2022-01-12 | | Identifier: | (2R,3R,5R)-3-{[2-({N-[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]-beta-alanyl}amino)ethyl]sulfanyl}-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid |
|
 | | T1W | | Name: | [(2~{S})-2-methylpiperidin-1-yl]-morpholin-4-yl-methanone | | Formula: | C11 H20 N2 O2 | | SMILES: | C[CH]1CCCCN1C(=O)N2CCOCC2 | | InChi: | InChI=1S/C11H20N2O2/c1-10-4-2-3-5-13(10)11(14)12-6-8-15-9-7-12/h10H,2-9H2,1H3/t10-/m0/s1 | | Definition date: | 2020-12-13 | | Last modified: | 2022-01-07 | | Release date: | 2022-01-12 | | Identifier: | [(2~{S})-2-methylpiperidin-1-yl]-morpholin-4-yl-methanone |
|
 | | T1Z | | Name: | [1-(3,4-dichlorophenyl)-1,2,3-triazol-4-yl]methanol | | Formula: | C9 H7 Cl2 N3 O | | SMILES: | OCc1cn(nn1)c2ccc(Cl)c(Cl)c2 | | InChi: | InChI=1S/C9H7Cl2N3O/c10-8-2-1-7(3-9(8)11)14-4-6(5-15)12-13-14/h1-4,15H,5H2 | | Definition date: | 2020-12-13 | | Last modified: | 2022-01-07 | | Release date: | 2022-01-12 | | Identifier: | [1-(3,4-dichlorophenyl)-1,2,3-triazol-4-yl]methanol |
|
 | | XR4 | | Name: | N,N'-[(1,19-dioxo-4,7,10,13,16-pentaoxanonadecane-1,19-diyl)di(piperidine-1,4-diyl)]bis(4-{[4-({3-[(tert-butylsulfonyl)amino]-4-chlorophenyl}amino)-5-methylpyrimidin-2-yl]amino}-2-fluorobenzamide) | | Formula: | C68 H88 Cl2 F2 N14 O13 S2 | | SMILES: | c6(C(NC5CCN(C(=O)CCOCCOCCOCCOCCOCCC(N1CCC(CC1)NC(=O)c2c(cc(cc2)Nc3ncc(c(n3)Nc4cc(c(cc4)Cl)NS(C(C)(C)C)(=O)=O)C)F)=O)CC5)=O)ccc(cc6F)Nc7nc(c(C)cn7)Nc8ccc(c(c8)NS(C(C)(C)C)(=O)=O)Cl | | InChi: | InChI=1S/C68H88Cl2F2N14O13S2/c1-43-41-73-65(81-61(43)75-49-11-15-53(69)57(39-49)83-100(91,92)67(3,4)5)79-47-9-13-51(55(71)37-47)63(89)77-45-17-23-85(24-18-45)59(87)21-27-95-29-31-97-33-35-99-36-34-98-32-30-96-28-22-60(88)86-25-19-46(20-26-86)78-64(90)52-14-10-48(38-56(52)72)80-66-74-42-44(2)62(82-66)76-50-12-16-54(70)58(40-50)84-101(93,94)68(6,7)8/h9-16,37-42,45-46,83-84H,17-36H2,1-8H3,(H,77,89)(H,78,90)(H2,73,75,79,81)(H2,74,76,80,82) | | Definition date: | 2021-01-07 | | Last modified: | 2022-01-07 | | Release date: | 2022-01-12 | | Identifier: | N,N'-[(1,19-dioxo-4,7,10,13,16-pentaoxanonadecane-1,19-diyl)di(piperidine-1,4-diyl)]bis(4-{[4-({3-[(tert-butylsulfonyl)amino]-4-chlorophenyl}amino)-5-methylpyrimidin-2-yl]amino}-2-fluorobenzamide) |
|
 | | XR7 | | Name: | N,N'-(oxybis{(ethane-2,1-diyl)oxyethane-2,1-diyloxy[3-(2-methyl-1-oxo-1,2-dihydroisoquinolin-4-yl)-4,1-phenylene]})di(ethane-1-sulfonamide) | | Formula: | C44 H50 N4 O11 S2 | | SMILES: | c1(NS(CC)(=O)=O)ccc(c(c1)C=3c2ccccc2C(N(C=3)C)=O)OCCOCCOCCOCCOc4c(cc(cc4)NS(CC)(=O)=O)C5=CN(C)C(=O)c6ccccc56 | | InChi: | InChI=1S/C44H50N4O11S2/c1-5-60(51,52)45-31-15-17-41(37(27-31)39-29-47(3)43(49)35-13-9-7-11-33(35)39)58-25-23-56-21-19-55-20-22-57-24-26-59-42-18-16-32(46-61(53,54)6-2)28-38(42)40-30-48(4)44(50)36-14-10-8-12-34(36)40/h7-18,27-30,45-46H,5-6,19-26H2,1-4H3 | | Definition date: | 2021-01-07 | | Last modified: | 2022-01-07 | | Release date: | 2022-01-12 | | Identifier: | N,N'-(oxybis{(ethane-2,1-diyl)oxyethane-2,1-diyloxy[3-(2-methyl-1-oxo-1,2-dihydroisoquinolin-4-yl)-4,1-phenylene]})di(ethane-1-sulfonamide) |
|
 | | VX8 | | Name: | Lumacaftor | | Formula: | C24 H18 F2 N2 O5 | | SMILES: | O=C(O)c1cccc(c1)c1nc(ccc1C)NC(=O)C1(CC1)c1ccc2OC(F)(F)Oc2c1 | | InChi: | InChI=1S/C24H18F2N2O5/c1-13-5-8-19(27-20(13)14-3-2-4-15(11-14)21(29)30)28-22(31)23(9-10-23)16-6-7-17-18(12-16)33-24(25,26)32-17/h2-8,11-12H,9-10H2,1H3,(H,29,30)(H,27,28,31) | | Synonyms: | 3-(6-{[1-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl]amino}-3-methylpyridin-2-yl)benzoic acid | | Definition date: | 2021-11-20 | | Last modified: | 2022-01-07 | | Release date: | 2022-01-12 | | Identifier: | 3-(6-{[1-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl]amino}-3-methylpyridin-2-yl)benzoic acid |
|
 | | T2E | | Name: | 5-azanyl-2-(pyridin-3-ylmethylamino)benzoic acid | | Formula: | C13 H13 N3 O2 | | SMILES: | Nc1ccc(NCc2cccnc2)c(c1)C(O)=O | | InChi: | InChI=1S/C13H13N3O2/c14-10-3-4-12(11(6-10)13(17)18)16-8-9-2-1-5-15-7-9/h1-7,16H,8,14H2,(H,17,18) | | Definition date: | 2020-12-13 | | Last modified: | 2022-01-07 | | Release date: | 2022-01-12 | | Identifier: | 5-azanyl-2-(pyridin-3-ylmethylamino)benzoic acid |
|
 | | T2H | | Name: | 5-(3-ethoxyphenyl)-1,3,4-thiadiazol-2-amine | | Formula: | C10 H11 N3 O S | | SMILES: | CCOc1cccc(c1)c2sc(N)nn2 | | InChi: | InChI=1S/C10H11N3OS/c1-2-14-8-5-3-4-7(6-8)9-12-13-10(11)15-9/h3-6H,2H2,1H3,(H2,11,13) | | Definition date: | 2020-12-13 | | Last modified: | 2022-01-07 | | Release date: | 2022-01-12 | | Identifier: | 5-(3-ethoxyphenyl)-1,3,4-thiadiazol-2-amine |
|
 | | XSM | | Name: | (2R)-4-borono-2-{[(1H-imidazol-4-yl)methyl]amino}butanoic acid | | Formula: | C8 H14 B N3 O4 | | SMILES: | c1c(ncn1)CNC(C(O)=O)CCB(O)O | | InChi: | InChI=1S/C8H14BN3O4/c13-8(14)7(1-2-9(15)16)11-4-6-3-10-5-12-6/h3,5,7,11,15-16H,1-2,4H2,(H,10,12)(H,13,14)/t7-/m1/s1 | | Definition date: | 2021-01-10 | | Last modified: | 2022-01-07 | | Release date: | 2022-01-12 | | Identifier: | (2R)-4-borono-2-{[(1H-imidazol-4-yl)methyl]amino}butanoic acid |
|
 | | XTA | | Name: | (1-{[2-(3,5-dichlorophenyl)-6-{[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy}pyridin-4-yl]methyl}piperidin-4-yl)acetic acid | | Formula: | C28 H32 Cl2 N6 O3 | | SMILES: | c2nc(N1CCN(C)CC1)ncc2Oc4cc(CN3CCC(CC(O)=O)CC3)cc(n4)c5cc(cc(c5)Cl)Cl | | InChi: | InChI=1S/C28H32Cl2N6O3/c1-34-6-8-36(9-7-34)28-31-16-24(17-32-28)39-26-11-20(18-35-4-2-19(3-5-35)12-27(37)38)10-25(33-26)21-13-22(29)15-23(30)14-21/h10-11,13-17,19H,2-9,12,18H2,1H3,(H,37,38) | | Definition date: | 2021-01-12 | | Last modified: | 2022-01-07 | | Release date: | 2022-01-12 | | Identifier: | (1-{[2-(3,5-dichlorophenyl)-6-{[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy}pyridin-4-yl]methyl}piperidin-4-yl)acetic acid |
|
 | | T3N | | Name: | 2-(4-acetamidophenoxy)ethanoic acid | | Formula: | C10 H11 N O4 | | SMILES: | CC(=O)Nc1ccc(OCC(O)=O)cc1 | | InChi: | InChI=1S/C10H11NO4/c1-7(12)11-8-2-4-9(5-3-8)15-6-10(13)14/h2-5H,6H2,1H3,(H,11,12)(H,13,14) | | Definition date: | 2020-12-14 | | Last modified: | 2022-01-07 | | Release date: | 2022-01-12 | | Identifier: | 2-(4-acetamidophenoxy)ethanoic acid |
|
 | | T3T | | Name: | 1-(1,3-benzodioxol-5-yl)-~{N}-(pyridin-2-ylmethyl)methanamine | | Formula: | C14 H14 N2 O2 | | SMILES: | C1Oc2ccc(CNCc3ccccn3)cc2O1 | | InChi: | InChI=1S/C14H14N2O2/c1-2-6-16-12(3-1)9-15-8-11-4-5-13-14(7-11)18-10-17-13/h1-7,15H,8-10H2 | | Definition date: | 2020-12-14 | | Last modified: | 2022-01-07 | | Release date: | 2022-01-12 | | Identifier: | 1-(1,3-benzodioxol-5-yl)-~{N}-(pyridin-2-ylmethyl)methanamine |
|
