 | | SJ4 | | Name: | Fusicoccin J-acetonide | | Formula: | C30 H50 O9 | | SMILES: | COC[CH]1CC[CH]2[CH](C)[CH](O)[CH](O[CH]3O[CH]4COC(C)(C)O[CH]4[CH](O)[CH]3O)C5=C(C[CH](O)[C]5(C)C[CH]12)C(C)C | | InChi: | InChI=1S/C30H50O9/c1-14(2)18-10-21(31)30(6)11-19-16(12-35-7)8-9-17(19)15(3)23(32)27(22(18)30)38-28-25(34)24(33)26-20(37-28)13-36-29(4,5)39-26/h14-17,19-21,23-28,31-34H,8-13H2,1-7H3/t15-,16-,17+,19-,20-,21+,23-,24-,25-,26-,27-,28-,30+/m1/s1 | | Synonyms: | (4~{a}~{R},6~{S},7~{R},8~{R},8~{a}~{S})-6-[[(1~{S},3~{R},4~{S},8~{R},9~{R},10~{R},11~{R},14~{S})-14-(methoxymethyl)-3,10-dimethyl-4,9-bis(oxidanyl)-6-propan-2-yl-8-tricyclo[9.3.0.0^{3,7}]tetradec-6-enyl]oxy]-2,2-dimethyl-4,4~{a},6,7,8,8~{a}-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol | | Definition date: | 2022-12-15 | | Last modified: | 2023-12-22 | | Release date: | 2023-12-27 | | Identifier: | (4~{a}~{R},6~{S},7~{R},8~{R},8~{a}~{S})-6-[[(1~{S},3~{R},4~{S},8~{R},9~{R},10~{R},11~{R},14~{S})-14-(methoxymethyl)-3,10-dimethyl-4,9-bis(oxidanyl)-6-propan-2-yl-8-tricyclo[9.3.0.0^{3,7}]tetradec-6-enyl]oxy]-2,2-dimethyl-4,4~{a},6,7,8,8~{a}-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol |
|
 | | KW3 | | Name: | (2~{S})-2-azanyl-3-[[(2~{R})-1-ethoxy-3-[3-[2-[(3-phenoxyphenyl)methoxy]phenyl]propanoyloxy]propan-2-yl]oxy-oxidanyl-phosphoryl]oxy-propanoic acid | | Formula: | C30 H36 N O11 P | | SMILES: | CCOC[CH](COC(=O)CCc1ccccc1OCc2cccc(Oc3ccccc3)c2)O[P](O)(=O)OC[CH](N)C(O)=O | | InChi: | InChI=1S/C30H36NO11P/c1-2-37-19-26(42-43(35,36)40-21-27(31)30(33)34)20-39-29(32)16-15-23-10-6-7-14-28(23)38-18-22-9-8-13-25(17-22)41-24-11-4-3-5-12-24/h3-14,17,26-27H,2,15-16,18-21,31H2,1H3,(H,33,34)(H,35,36)/t26-,27+/m1/s1 | | Definition date: | 2022-10-21 | | Last modified: | 2023-12-22 | | Release date: | 2023-12-27 | | Identifier: | (2~{S})-2-azanyl-3-[[(2~{R})-1-ethoxy-3-[3-[2-[(3-phenoxyphenyl)methoxy]phenyl]propanoyloxy]propan-2-yl]oxy-oxidanyl-phosphoryl]oxy-propanoic acid |
|
 | | MXV | | Name: | 2-(1-methylindol-4-yl)-4-(3,4,5-trimethoxyphenyl)-1~{H}-imidazo[4,5-c]pyridine | | Formula: | C24 H22 N4 O3 | | SMILES: | COc1cc(cc(OC)c1OC)c2nccc3[nH]c(nc23)c4cccc5n(C)ccc45 | | InChi: | InChI=1S/C24H22N4O3/c1-28-11-9-15-16(6-5-7-18(15)28)24-26-17-8-10-25-21(22(17)27-24)14-12-19(29-2)23(31-4)20(13-14)30-3/h5-13H,1-4H3,(H,26,27) | | Definition date: | 2023-01-06 | | Last modified: | 2023-12-22 | | Release date: | 2023-12-27 | | Identifier: | 2-(1-methylindol-4-yl)-4-(3,4,5-trimethoxyphenyl)-1~{H}-imidazo[4,5-c]pyridine |
|
 | | SRC | | Name: | [[(2~{R},3~{S},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1,8-dihydropurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate | | Formula: | C11 H20 N5 O14 P3 | | SMILES: | CN1CN([CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]2O)C3=C1C(=O)NC(=N3)N | | InChi: | InChI=1S/C11H20N5O14P3/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(28-10)2-27-32(23,24)30-33(25,26)29-31(20,21)22/h4,6-7,10,17-18H,2-3H2,1H3,(H,23,24)(H,25,26)(H2,20,21,22)(H3,12,13,14,19)/t4-,6-,7+,10-/m1/s1 | | Definition date: | 2022-12-19 | | Last modified: | 2023-12-22 | | Release date: | 2023-12-27 | | Identifier: | [[(2~{R},3~{S},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1,8-dihydropurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate |
|
 | | K8C | | Name: | 2-methylsulfanylpyrimidine-4-carbaldehyde | | Formula: | C6 H6 N2 O S | | SMILES: | CSc1nccc(C=O)n1 | | InChi: | InChI=1S/C6H6N2OS/c1-10-6-7-3-2-5(4-9)8-6/h2-4H,1H3 | | Definition date: | 2022-09-12 | | Last modified: | 2023-12-22 | | Release date: | 2023-12-27 | | Identifier: | 2-methylsulfanylpyrimidine-4-carbaldehyde |
|
 | | HVI | | Name: | 6-[(6-aminopyridin-2-yl)methyl]-4-methyl-2-[(1H-pyrazol-3-yl)methyl]-4,6-dihydro-5H-[1,3]thiazolo[5',4':4,5]pyrrolo[2,3-d]pyridazin-5-one | | Formula: | C18 H16 N8 O S | | SMILES: | Nc1cccc(n1)CN1N=Cc2c(C1=O)n(C)c1nc(Cc3cc[NH]n3)sc12 | | InChi: | InChI=1S/C18H16N8OS/c1-25-15-12(16-17(25)23-14(28-16)7-10-5-6-20-24-10)8-21-26(18(15)27)9-11-3-2-4-13(19)22-11/h2-6,8H,7,9H2,1H3,(H2,19,22)(H,20,24) | | Definition date: | 2023-07-21 | | Last modified: | 2023-12-22 | | Release date: | 2023-12-27 | | Identifier: | 6-[(6-aminopyridin-2-yl)methyl]-4-methyl-2-[(1H-pyrazol-3-yl)methyl]-4,6-dihydro-5H-[1,3]thiazolo[5',4':4,5]pyrrolo[2,3-d]pyridazin-5-one |
|
 | | I07 | | Name: | {6-[(3-methoxyphenyl)methyl]-4-methyl-5-oxo-5,6-dihydro-4H-thieno[2',3':4,5]pyrrolo[2,3-d]pyridazin-2-yl}(methyl)sulfaniumolate | | Formula: | C18 H17 N3 O3 S2 | | SMILES: | COc1cccc(c1)CN1N=Cc2c(C1=O)n(C)c1cc(sc12)[S+]([O-])C | | InChi: | InChI=1S/C18H17N3O3S2/c1-20-14-8-15(26(3)23)25-17(14)13-9-19-21(18(22)16(13)20)10-11-5-4-6-12(7-11)24-2/h4-9H,10H2,1-3H3/t26-/m1/s1 | | Definition date: | 2023-07-24 | | Last modified: | 2023-12-22 | | Release date: | 2023-12-27 | | Identifier: | {6-[(3-methoxyphenyl)methyl]-4-methyl-5-oxo-5,6-dihydro-4H-thieno[2',3':4,5]pyrrolo[2,3-d]pyridazin-2-yl}(methyl)sulfaniumolate |
|
 | | I0R | | Name: | 6-[(4-hydroxyphenyl)methyl]-2,4-dimethyl-4,6-dihydro-5H-[1,3]thiazolo[5',4':4,5]pyrrolo[2,3-d]pyridazin-5-one | | Formula: | C16 H14 N4 O2 S | | SMILES: | Oc1ccc(cc1)CN1N=Cc2c(C1=O)n(C)c1nc(C)sc12 | | InChi: | InChI=1S/C16H14N4O2S/c1-9-18-15-14(23-9)12-7-17-20(16(22)13(12)19(15)2)8-10-3-5-11(21)6-4-10/h3-7,21H,8H2,1-2H3 | | Definition date: | 2023-07-24 | | Last modified: | 2023-12-22 | | Release date: | 2023-12-27 | | Identifier: | 6-[(4-hydroxyphenyl)methyl]-2,4-dimethyl-4,6-dihydro-5H-[1,3]thiazolo[5',4':4,5]pyrrolo[2,3-d]pyridazin-5-one |
|
 | | IF9 | | Name: | [[(2R,3R,4R,5R)-5-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-4-fluoranyl-4-methyl-3-oxidanyl-oxolan-2-yl]methoxy-sulfanyl-phosphoryl] dihydrogen phosphate | | Formula: | C11 H16 F N5 O9 P2 S | | SMILES: | C[C]1(F)[CH](O)[CH](CO[P](S)(=O)O[P](O)(O)=O)O[CH]1n2cnc3C(=O)NC(=Nc23)N | | InChi: | InChI=1S/C11H16FN5O9P2S/c1-11(12)6(18)4(2-24-28(23,29)26-27(20,21)22)25-9(11)17-3-14-5-7(17)15-10(13)16-8(5)19/h3-4,6,9,18H,2H2,1H3,(H,23,29)(H2,20,21,22)(H3,13,15,16,19)/t4-,6-,9-,11-,28+/m1/s1 | | Definition date: | 2023-07-28 | | Last modified: | 2023-12-22 | | Release date: | 2023-12-27 | | Identifier: | [[(2~{R},3~{R},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-4-fluoranyl-4-methyl-3-oxidanyl-oxolan-2-yl]methoxy-sulfanyl-phosphoryl] dihydrogen phosphate |
|
 | | A1LU6 | | Name: | 5-(3-azanyl-1~{H}-indazol-6-yl)-1-[(3-chlorophenyl)methyl]pyridin-2-one | | Formula: | C19 H15 Cl N4 O | | SMILES: | Nc1n[nH]c2cc(ccc12)C3=CN(Cc4cccc(Cl)c4)C(=O)C=C3 | | InChi: | InChI=1S/C19H15ClN4O/c20-15-3-1-2-12(8-15)10-24-11-14(5-7-18(24)25)13-4-6-16-17(9-13)22-23-19(16)21/h1-9,11H,10H2,(H3,21,22,23) | | Definition date: | 2023-12-15 | | Last modified: | 2023-12-22 | | Release date: | 2023-12-27 | | Identifier: | 5-(3-azanyl-1~{H}-indazol-6-yl)-1-[(3-chlorophenyl)methyl]pyridin-2-one |
|
 | | 98A | | Name: | 6-(1-methylpyrazol-4-yl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolo[2,1-f][1,2,4]triazine | | Formula: | C18 H19 N9 | | SMILES: | Cn1cc(cn1)c2cn3ncnc(N4CCN(CC4)c5ncccn5)c3c2 | | InChi: | InChI=1S/C18H19N9/c1-24-11-15(10-22-24)14-9-16-17(21-13-23-27(16)12-14)25-5-7-26(8-6-25)18-19-3-2-4-20-18/h2-4,9-13H,5-8H2,1H3 | | Definition date: | 2023-07-14 | | Last modified: | 2023-12-22 | | Release date: | 2023-12-27 | | Identifier: | 6-(1-methylpyrazol-4-yl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolo[2,1-f][1,2,4]triazine |
|
 | | 9KI | | Name: | methyl ~{N}-[(1~{S})-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethyl]carbamate | | Formula: | C28 H29 F N10 O2 | | SMILES: | COC(=O)N[C](C)(c1ccc(F)cc1)c2cnc(nc2)N3CCN(CC3)c4ncnn5cc(cc45)c6cnn(C)c6 | | InChi: | InChI=1S/C28H29FN10O2/c1-28(35-27(40)41-3,21-4-6-23(29)7-5-21)22-14-30-26(31-15-22)38-10-8-37(9-11-38)25-24-12-19(17-39(24)34-18-32-25)20-13-33-36(2)16-20/h4-7,12-18H,8-11H2,1-3H3,(H,35,40)/t28-/m0/s1 | | Definition date: | 2023-07-14 | | Last modified: | 2023-12-22 | | Release date: | 2023-12-27 | | Identifier: | methyl ~{N}-[(1~{S})-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethyl]carbamate |
|
 | | 9OO | | Name: | (1~{S})-~{N}-ethyl-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine | | Formula: | C28 H31 F N10 | | SMILES: | CCN[C](C)(c1ccc(F)cc1)c2cnc(nc2)N3CCN(CC3)c4ncnn5cc(cc45)c6cnn(C)c6 | | InChi: | InChI=1S/C28H31FN10/c1-4-33-28(2,22-5-7-24(29)8-6-22)23-15-30-27(31-16-23)38-11-9-37(10-12-38)26-25-13-20(18-39(25)35-19-32-26)21-14-34-36(3)17-21/h5-8,13-19,33H,4,9-12H2,1-3H3/t28-/m0/s1 | | Definition date: | 2023-07-14 | | Last modified: | 2023-12-22 | | Release date: | 2023-12-27 | | Identifier: | (1~{S})-~{N}-ethyl-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine |
|
 | | 9VV | | Name: | ~{N}-[(1~{S})-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethyl]ethanamide | | Formula: | C28 H29 F N10 O | | SMILES: | Cn1cc(cn1)c2cn3ncnc(N4CCN(CC4)c5ncc(cn5)[C](C)(NC(C)=O)c6ccc(F)cc6)c3c2 | | InChi: | InChI=1S/C28H29FN10O/c1-19(40)35-28(2,22-4-6-24(29)7-5-22)23-14-30-27(31-15-23)38-10-8-37(9-11-38)26-25-12-20(17-39(25)34-18-32-26)21-13-33-36(3)16-21/h4-7,12-18H,8-11H2,1-3H3,(H,35,40)/t28-/m0/s1 | | Definition date: | 2023-07-17 | | Last modified: | 2023-12-22 | | Release date: | 2023-12-27 | | Identifier: | ~{N}-[(1~{S})-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethyl]ethanamide |
|
 | | 9WU | | Name: | ~{N}-[(1~{S})-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethyl]prop-2-enamide | | Formula: | C29 H29 F N10 O | | SMILES: | Cn1cc(cn1)c2cn3ncnc(N4CCN(CC4)c5ncc(cn5)[C](C)(NC(=O)C=C)c6ccc(F)cc6)c3c2 | | InChi: | InChI=1S/C29H29FN10O/c1-4-26(41)36-29(2,22-5-7-24(30)8-6-22)23-15-31-28(32-16-23)39-11-9-38(10-12-39)27-25-13-20(18-40(25)35-19-33-27)21-14-34-37(3)17-21/h4-8,13-19H,1,9-12H2,2-3H3,(H,36,41)/t29-/m0/s1 | | Definition date: | 2023-07-17 | | Last modified: | 2023-12-22 | | Release date: | 2023-12-27 | | Identifier: | ~{N}-[(1~{S})-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethyl]prop-2-enamide |
|
 | | 9XO | | Name: | (1~{S})-1-(4-fluorophenyl)-~{N},~{N}-dimethyl-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine | | Formula: | C28 H31 F N10 | | SMILES: | CN(C)[C](C)(c1ccc(F)cc1)c2cnc(nc2)N3CCN(CC3)c4ncnn5cc(cc45)c6cnn(C)c6 | | InChi: | InChI=1S/C28H31FN10/c1-28(35(2)3,22-5-7-24(29)8-6-22)23-15-30-27(31-16-23)38-11-9-37(10-12-38)26-25-13-20(18-39(25)34-19-32-26)21-14-33-36(4)17-21/h5-8,13-19H,9-12H2,1-4H3/t28-/m0/s1 | | Definition date: | 2023-07-17 | | Last modified: | 2023-12-22 | | Release date: | 2023-12-27 | | Identifier: | (1~{S})-1-(4-fluorophenyl)-~{N},~{N}-dimethyl-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine |
|
 | | A0I | | Name: | [(2~{R},3~{S},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-~{N}-[oxidanyl(phosphonooxy)phosphoryl]phosphonamidic acid | | Formula: | C9 H17 N4 O13 P3 | | SMILES: | NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(=O)N[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]2O | | InChi: | InChI=1S/C9H17N4O13P3/c10-5-1-2-13(9(16)11-5)8-7(15)6(14)4(25-8)3-24-27(17,18)12-28(19,20)26-29(21,22)23/h1-2,4,6-8,14-15H,3H2,(H2,10,11,16)(H2,21,22,23)(H3,12,17,18,19,20)/t4-,6-,7-,8-/m1/s1 | | Definition date: | 2023-07-17 | | Last modified: | 2023-12-22 | | Release date: | 2023-12-27 | | Identifier: | [(2~{R},3~{S},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-~{N}-[oxidanyl(phosphonooxy)phosphoryl]phosphonamidic acid |
|
 | | XXQ | | Name: | (8-oxo-7-{[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl}-7,8-dihydropyrazino[2,3-d]pyridazin-5-yl)acetic acid | | Formula: | C17 H10 F3 N5 O3 S | | SMILES: | O=C(O)CC1=NN(Cc2nc3cc(ccc3s2)C(F)(F)F)C(=O)c2nccnc21 | | InChi: | InChI=1S/C17H10F3N5O3S/c18-17(19,20)8-1-2-11-9(5-8)23-12(29-11)7-25-16(28)15-14(21-3-4-22-15)10(24-25)6-13(26)27/h1-5H,6-7H2,(H,26,27) | | Definition date: | 2022-12-14 | | Last modified: | 2023-12-15 | | Release date: | 2023-12-20 | | Identifier: | (8-oxo-7-{[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl}-7,8-dihydropyrazino[2,3-d]pyridazin-5-yl)acetic acid |
|
 | | XY0 | | Name: | {7-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-8-oxo-7,8-dihydropyrazino[2,3-d]pyridazin-5-yl}acetic acid | | Formula: | C16 H10 Cl N5 O3 S | | SMILES: | O=C(O)CC1=NN(Cc2nc3cc(Cl)ccc3s2)C(=O)c2nccnc21 | | InChi: | InChI=1S/C16H10ClN5O3S/c17-8-1-2-11-9(5-8)20-12(26-11)7-22-16(25)15-14(18-3-4-19-15)10(21-22)6-13(23)24/h1-5H,6-7H2,(H,23,24) | | Definition date: | 2022-12-14 | | Last modified: | 2023-12-15 | | Release date: | 2023-12-20 | | Identifier: | {7-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-8-oxo-7,8-dihydropyrazino[2,3-d]pyridazin-5-yl}acetic acid |
|
 | | XYK | | Name: | (4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl}-3,4-dihydrothieno[3,4-d]pyridazin-1-yl)acetic acid | | Formula: | C17 H10 F3 N3 O3 S2 | | SMILES: | O=C(O)CC1=NN(Cc2nc3cc(ccc3s2)C(F)(F)F)C(=O)c2cscc21 | | InChi: | InChI=1S/C17H10F3N3O3S2/c18-17(19,20)8-1-2-13-12(3-8)21-14(28-13)5-23-16(26)10-7-27-6-9(10)11(22-23)4-15(24)25/h1-3,6-7H,4-5H2,(H,24,25) | | Definition date: | 2022-12-14 | | Last modified: | 2023-12-15 | | Release date: | 2023-12-20 | | Identifier: | (4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl}-3,4-dihydrothieno[3,4-d]pyridazin-1-yl)acetic acid |
|
 | | W7W | | Name: | ~{N}-[3,3-bis(fluoranyl)propyl]-4-[[(2~{S})-butan-2-yl]amino]-6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]pyridine-3-carboxamide | | Formula: | C23 H28 F2 N8 O3 S | | SMILES: | CC[CH](C)Nc1cc(Nc2ccnc(n2)c3cnn(c3)[S](=O)(=O)C4CC4)ncc1C(=O)NCCC(F)F | | InChi: | InChI=1S/C23H28F2N8O3S/c1-3-14(2)30-18-10-21(28-12-17(18)23(34)27-8-6-19(24)25)31-20-7-9-26-22(32-20)15-11-29-33(13-15)37(35,36)16-4-5-16/h7,9-14,16,19H,3-6,8H2,1-2H3,(H,27,34)(H2,26,28,30,31,32)/t14-/m0/s1 | | Definition date: | 2023-09-21 | | Last modified: | 2023-12-15 | | Release date: | 2023-12-20 | | Identifier: | ~{N}-[3,3-bis(fluoranyl)propyl]-4-[[(2~{S})-butan-2-yl]amino]-6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]pyridine-3-carboxamide |
|
 | | U6F | | Name: | 5'-O-[(S)-hydroxy{[(S)-hydroxy{[(R)-hydroxy{[(S)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]oxy}phosphoryl]oxy}phosphoryl]oxy}phosphoryl]uridine | | Formula: | C9 H18 N2 O24 P6 | | SMILES: | O=P(O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(N2C=CC(=O)NC2=O)C(O)C1O | | InChi: | InChI=1S/C9H18N2O24P6/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(30-8)3-29-37(19,20)32-39(23,24)34-41(27,28)35-40(25,26)33-38(21,22)31-36(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 | | Definition date: | 2022-12-15 | | Last modified: | 2023-12-15 | | Release date: | 2023-12-20 | | Identifier: | 5'-O-[(S)-hydroxy{[(S)-hydroxy{[(R)-hydroxy{[(S)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]oxy}phosphoryl]oxy}phosphoryl]oxy}phosphoryl]uridine |
|
 | | S4R | | Name: | Itacitinib | | Formula: | C26 H23 F4 N9 O | | SMILES: | Fc1c(ccnc1C(F)(F)F)C(=O)N2CCC(CC2)N3CC(CC#N)(C3)n4cc(cn4)c5ncnc6[nH]ccc56 | | InChi: | InChI=1S/C26H23F4N9O/c27-20-18(1-7-32-22(20)26(28,29)30)24(40)37-9-3-17(4-10-37)38-13-25(14-38,5-6-31)39-12-16(11-36-39)21-19-2-8-33-23(19)35-15-34-21/h1-2,7-8,11-12,15,17H,3-5,9-10,13-14H2,(H,33,34,35) | | Synonyms: | 2-[1-[1-[3-fluoranyl-2-(trifluoromethyl)pyridin-4-yl]carbonylpiperidin-4-yl]-3-[4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]ethanenitrile | | Definition date: | 2022-12-13 | | Last modified: | 2023-12-15 | | Release date: | 2023-12-20 | | Identifier: | 2-[1-[1-[3-fluoranyl-2-(trifluoromethyl)pyridin-4-yl]carbonylpiperidin-4-yl]-3-[4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]ethanenitrile |
|
 | | S59 | | Name: | Ilginatinib | | Formula: | C21 H20 F N7 | | SMILES: | C[CH](Nc1cc(cc(Nc2cnccn2)n1)c3cnn(C)c3)c4ccc(F)cc4 | | InChi: | InChI=1S/C21H20FN7/c1-14(15-3-5-18(22)6-4-15)26-19-9-16(17-11-25-29(2)13-17)10-20(27-19)28-21-12-23-7-8-24-21/h3-14H,1-2H3,(H2,24,26,27,28)/t14-/m0/s1 | | Synonyms: | ~{N}6-[(1~{S})-1-(4-fluorophenyl)ethyl]-4-(1-methylpyrazol-4-yl)-~{N}2-pyrazin-2-yl-pyridine-2,6-diamine | | Definition date: | 2022-12-13 | | Last modified: | 2023-12-15 | | Release date: | 2023-12-20 | | Identifier: | ~{N}6-[(1~{S})-1-(4-fluorophenyl)ethyl]-4-(1-methylpyrazol-4-yl)-~{N}2-pyrazin-2-yl-pyridine-2,6-diamine |
|
 | | J6U | | Name: | 2-[4-(4-aminobenzene-1-sulfonyl)-2-oxopiperazin-1-yl]-N-[(1R)-2-(3,5-difluorophenyl)-1-{3-[4-(morpholine-4-sulfonyl)phenyl]-4-oxo-3,4-dihydroquinazolin-2-yl}ethyl]acetamide | | Formula: | C38 H37 F2 N7 O8 S2 | | SMILES: | O=S(=O)(N1CCOCC1)c1ccc(cc1)N1C(=Nc2ccccc2C1=O)C(Cc1cc(F)cc(F)c1)NC(=O)CN1CCN(CC1=O)S(=O)(=O)c1ccc(N)cc1 | | InChi: | InChI=1S/C38H37F2N7O8S2/c39-26-19-25(20-27(40)22-26)21-34(42-35(48)23-44-13-14-46(24-36(44)49)57(53,54)30-9-5-28(41)6-10-30)37-43-33-4-2-1-3-32(33)38(50)47(37)29-7-11-31(12-8-29)56(51,52)45-15-17-55-18-16-45/h1-12,19-20,22,34H,13-18,21,23-24,41H2,(H,42,48) | | Definition date: | 2023-08-07 | | Last modified: | 2023-12-15 | | Release date: | 2023-12-20 | | Identifier: | 2-[4-(4-aminobenzene-1-sulfonyl)-2-oxopiperazin-1-yl]-N-[(1R)-2-(3,5-difluorophenyl)-1-{3-[4-(morpholine-4-sulfonyl)phenyl]-4-oxo-3,4-dihydroquinazolin-2-yl}ethyl]acetamide |
|
