 | | YR2 | | Name: | (3R)-1'-[3-(3,4-dihydro-1,5-naphthyridin-1(2H)-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3H-spiro[[1]benzofuran-2,4'-piperidin]-3-amine | | Formula: | C25 H26 N8 O | | SMILES: | NC1c2ccccc2OC21CCN(CC2)c1cnc2c(n[NH]c2n1)N1CCCc2ncccc21 | | InChi: | InChI=1S/C25H26N8O/c26-22-16-5-1-2-8-19(16)34-25(22)9-13-32(14-10-25)20-15-28-21-23(29-20)30-31-24(21)33-12-4-6-17-18(33)7-3-11-27-17/h1-3,5,7-8,11,15,22H,4,6,9-10,12-14,26H2,(H,29,30,31)/t22-/m1/s1 | | Definition date: | 2023-06-20 | | Last modified: | 2023-10-06 | | Release date: | 2023-10-11 | | Identifier: | (3R)-1'-[3-(3,4-dihydro-1,5-naphthyridin-1(2H)-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3H-spiro[[1]benzofuran-2,4'-piperidin]-3-amine |
|
 | | YT2 | | Name: | (1S)-1-{6-[(1S)-1-amino-1,3-dihydrospiro[indene-2,4'-piperidin]-1'-yl]-3-(3,4-dihydro-1,5-naphthyridin-1(2H)-yl)-1H-pyrazolo[3,4-b]pyrazin-5-yl}ethan-1-ol | | Formula: | C28 H32 N8 O | | SMILES: | NC1c2ccccc2CC21CCN(CC2)c1nc2[NH]nc(c2nc1C(C)O)N1CCCc2ncccc21 | | InChi: | InChI=1S/C28H32N8O/c1-17(37)22-26(35-14-10-28(11-15-35)16-18-6-2-3-7-19(18)24(28)29)32-25-23(31-22)27(34-33-25)36-13-5-8-20-21(36)9-4-12-30-20/h2-4,6-7,9,12,17,24,37H,5,8,10-11,13-16,29H2,1H3,(H,32,33,34)/t17-,24+/m0/s1 | | Definition date: | 2023-06-20 | | Last modified: | 2023-10-06 | | Release date: | 2023-10-11 | | Identifier: | (1S)-1-{6-[(1S)-1-amino-1,3-dihydrospiro[indene-2,4'-piperidin]-1'-yl]-3-(3,4-dihydro-1,5-naphthyridin-1(2H)-yl)-1H-pyrazolo[3,4-b]pyrazin-5-yl}ethan-1-ol |
|
 | | ZH5 | | Name: | 1-{3-[(2-chlorophenyl)sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl}-4-methylpiperidin-4-amine | | Formula: | C17 H19 Cl N6 S | | SMILES: | CC1(N)CCN(CC1)c1nc2[NH]nc(Sc3ccccc3Cl)c2nc1 | | InChi: | InChI=1S/C17H19ClN6S/c1-17(19)6-8-24(9-7-17)13-10-20-14-15(21-13)22-23-16(14)25-12-5-3-2-4-11(12)18/h2-5,10H,6-9,19H2,1H3,(H,21,22,23) | | Definition date: | 2023-06-23 | | Last modified: | 2023-10-06 | | Release date: | 2023-10-11 | | Identifier: | 1-{3-[(2-chlorophenyl)sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl}-4-methylpiperidin-4-amine |
|
 | | ZJX | | Name: | 1-[(3P)-3-(3-chloro-2-fluorophenyl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine | | Formula: | C17 H18 Cl F N6 | | SMILES: | CC1(N)CCN(CC1)c1nc2[NH]nc(c2nc1)c1cccc(Cl)c1F | | InChi: | InChI=1S/C17H18ClFN6/c1-17(20)5-7-25(8-6-17)12-9-21-15-14(23-24-16(15)22-12)10-3-2-4-11(18)13(10)19/h2-4,9H,5-8,20H2,1H3,(H,22,23,24) | | Definition date: | 2023-06-27 | | Last modified: | 2023-10-06 | | Release date: | 2023-10-11 | | Identifier: | 1-[(3P)-3-(3-chloro-2-fluorophenyl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine |
|
 | | YXT | | Name: | ralimetinib | | Formula: | C24 H29 F N6 | | SMILES: | Fc1ccc(cc1)c1nc([NH]c1c1ccc2nc(N)n(CC(C)(C)C)c2n1)C(C)(C)C | | InChi: | InChI=1S/C24H29FN6/c1-23(2,3)13-31-20-17(28-22(31)26)12-11-16(27-20)19-18(14-7-9-15(25)10-8-14)29-21(30-19)24(4,5)6/h7-12H,13H2,1-6H3,(H2,26,28)(H,29,30) | | Synonyms: | (5P)-5-[2-tert-butyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-(2,2-dimethylpropyl)-3H-imidazo[4,5-b]pyridin-2-amine | | Definition date: | 2023-03-03 | | Last modified: | 2023-10-06 | | Release date: | 2023-10-11 | | Identifier: | (5P)-5-[2-tert-butyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-(2,2-dimethylpropyl)-3H-imidazo[4,5-b]pyridin-2-amine |
|
 | | OWO | | Name: | 7-[2-fluoranyl-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]-1~{H}-imidazo[4,5-b]pyridine | | Formula: | C18 H16 F N5 | | SMILES: | Cn1nc(C)c(c1C)c2cccc(c2F)c3ccnc4nc[nH]c34 | | InChi: | InChI=1S/C18H16FN5/c1-10-15(11(2)24(3)23-10)14-6-4-5-12(16(14)19)13-7-8-20-18-17(13)21-9-22-18/h4-9H,1-3H3,(H,20,21,22) | | Definition date: | 2023-02-17 | | Last modified: | 2023-09-29 | | Release date: | 2023-10-04 | | Identifier: | 7-[2-fluoranyl-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]-1~{H}-imidazo[4,5-b]pyridine |
|
 | | 39B | | Name: | (S)-2,4-DIAMINO-5-((7,8-DICARBAUNDECABORAN-7-YL)METHYL)-6-METHYLPYRIMIDINE | | Formula: | C8 H9 B9 N4 | | SMILES: | n1c(c(c(nc1N)N)CC29%12B8B%157%10B4[H]B53C2%11B36%13B45%15B67%14B89%10B%11%12%13%14)C | | InChi: | InChI=1S/C8H9B9N4/c1-3-4(5(18)21-6(19)20-3)2-8-7-9-11-10(8)14(8)12(7,8)13(7,9)15(9,11)16(10,11,14)17(12,13,14)15/h2H2,1H3,(H4,18,19,20,21)/q+1 | | Definition date: | 2005-09-30 | | Last modified: | 2023-09-25 |
|
 | | ZEM | | Name: | 20-OXO-PROTOPORPHYRIN IX CONTAINING ZN(II) | | Formula: | C34 H32 N4 O5 Zn | | SMILES: | CC1=C(CCC(O)=O)C2=Cc3n4[Zn][N]5C(=CC6=NC(=C(O)c4c(C)c3CCC(O)=O)C(=C6C=C)C)C(=C(C=C)C5=CC1=N2)C | | InChi: | InChI=1S/C34H34N4O5.Zn/c1-7-20-16(3)24-14-27-21(8-2)18(5)32(37-27)34(43)33-19(6)23(10-12-31(41)42)29(38-33)15-28-22(9-11-30(39)40)17(4)25(36-28)13-26(20)35-24 | | Synonyms: | ZN(II)-(20-OXO-PROTOPORPHYRIN IX) | | Definition date: | 2002-09-18 | | Last modified: | 2023-09-23 |
|
 | | ZNH | | Name: | PROTOPORPHYRIN IX CONTAINING ZN | | Formula: | C34 H32 N4 O4 Zn | | SMILES: | CC1=C(CCC(O)=O)C2=NC1=Cc3n4[Zn][N]5C(=CC6=NC(=Cc4c(C)c3C=C)C(=C6C)C=C)C(=C(CCC(O)=O)C5=C2)C | | InChi: | InChI=1S/C34H34N4O4.Zn/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25 | | Definition date: | 2001-03-01 | | Last modified: | 2023-09-23 |
|
 | | 9TN | | Name: | DEBUTANOYL THAPSIGARGIN | | Formula: | C30 H44 O11 | | SMILES: | CCCCCCCC(=O)O[CH]1[CH](OC(=O)C(C)=CC)C(=C2[CH]3OC(=O)[C](C)(O)[C]3(O)[CH](O)C[C](C)(OC(C)=O)[CH]12)C | | InChi: | InChI=1S/C30H44O11/c1-8-10-11-12-13-14-20(33)38-24-22-21(17(4)23(24)39-26(34)16(3)9-2)25-30(37,29(7,36)27(35)40-25)19(32)15-28(22,6)41-18(5)31/h9,19,22-25,32,36-37H,8,10-15H2,1-7H3/b16-9+/t19-,22+,23-,24-,25-,28-,29+,30+/m0/s1 | | Definition date: | 2011-04-11 | | Last modified: | 2023-09-23 | | Identifier: | [(3~{S},3~{a}~{R},4~{S},6~{S},6~{a}~{R},7~{S},8~{S},9~{b}~{S})-6-acetyloxy-3,6,9-trimethyl-8-[(~{E})-2-methylbut-2-enoyl]oxy-3,3~{a},4-tris(oxidanyl)-2-oxidanylidene-4,5,6~{a},7,8,9~{b}-hexahydroazuleno[4,5-b]furan-7-yl] octanoate |
|
 | | N3O | | Name: | ~{N}-(3-methyl-[1,2]oxazolo[5,4-b]pyridin-5-yl)propanamide | | Formula: | C10 H11 N3 O2 | | SMILES: | CCC(=O)Nc1cnc2onc(C)c2c1 | | InChi: | InChI=1S/C10H11N3O2/c1-3-9(14)12-7-4-8-6(2)13-15-10(8)11-5-7/h4-5H,3H2,1-2H3,(H,12,14) | | Definition date: | 2022-08-11 | | Last modified: | 2023-09-23 | | Release date: | 2022-09-28 | | Identifier: | ~{N}-(3-methyl-[1,2]oxazolo[5,4-b]pyridin-5-yl)propanamide |
|
 | | NL1 | | Name: | 1-[2-oxidanylidene-2-(piperidin-4-ylamino)ethyl]pyrrolo[2,3-b]pyridine-5-carboxamide | | Formula: | C15 H19 N5 O2 | | SMILES: | NC(=O)c1cnc2n(CC(=O)NC3CCNCC3)ccc2c1 | | InChi: | InChI=1S/C15H19N5O2/c16-14(22)11-7-10-3-6-20(15(10)18-8-11)9-13(21)19-12-1-4-17-5-2-12/h3,6-8,12,17H,1-2,4-5,9H2,(H2,16,22)(H,19,21) | | Definition date: | 2022-08-17 | | Last modified: | 2023-09-23 | | Release date: | 2023-06-14 | | Identifier: | 1-[2-oxidanylidene-2-(piperidin-4-ylamino)ethyl]pyrrolo[2,3-b]pyridine-5-carboxamide |
|
 | | NLL | | Name: | 1-[[4-(aminomethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxamide | | Formula: | C16 H16 N4 O | | SMILES: | NCc1ccc(Cn2ccc3cc(cnc23)C(N)=O)cc1 | | InChi: | InChI=1S/C16H16N4O/c17-8-11-1-3-12(4-2-11)10-20-6-5-13-7-14(15(18)21)9-19-16(13)20/h1-7,9H,8,10,17H2,(H2,18,21) | | Definition date: | 2022-08-17 | | Last modified: | 2023-09-23 | | Release date: | 2023-06-14 | | Identifier: | 1-[[4-(aminomethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxamide |
|
 | | BCB | | Name: | BACTERIOCHLOROPHYLL B | | Formula: | C55 H72 Mg N4 O6 | | SMILES: | COC(=O)[CH]1C(=O)C2=C(C)C3=CC4=[N+]5C(=Cc6n7c(C=C8[CH](C)[CH](CCC(=O)OCC=C(C)CCC[CH](C)CCC[CH](C)CCCC(C)C)C9=[N+]8[Mg]57[N]3C2=C19)c(C)c6C(C)=O)[CH](C)C4=CC | | InChi: | InChI=1S/C55H73N4O6.Mg/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3 | | Definition date: | 1999-07-08 | | Last modified: | 2023-09-23 |
|
 | | 4YM | | Name: | ethyl 4-[(2R)-2-(aminomethyl)morpholin-4-yl]-3-(3-cyanophenyl)-1H-pyrazolo[3,4-b]pyridine-5-carboxylate | | Formula: | C21 H22 N6 O3 | | SMILES: | CCOC(=O)c1cnc2[nH]nc(c3cccc(c3)C#N)c2c1N4CCO[CH](CN)C4 | | InChi: | InChI=1S/C21H22N6O3/c1-2-29-21(28)16-11-24-20-17(19(16)27-6-7-30-15(10-23)12-27)18(25-26-20)14-5-3-4-13(8-14)9-22/h3-5,8,11,15H,2,6-7,10,12,23H2,1H3,(H,24,25,26)/t15-/m1/s1 | | Definition date: | 2011-06-06 | | Last modified: | 2023-09-23 | | Identifier: | ethyl 4-[(2~{R})-2-(aminomethyl)morpholin-4-yl]-3-(3-cyanophenyl)-1~{H}-pyrazolo[3,4-b]pyridine-5-carboxylate |
|
 | | POR | | Name: | PORPHYRIN FE(III) | | Formula: | C20 H12 Fe N4 | | SMILES: | [Fe]1n2c3ccc2C=C4C=CC(=N4)C=C5C=CC(=CC6=NC(=C3)C=C6)N15 | | InChi: | InChI=1S/C20H12N4.Fe/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14 | | Definition date: | 1999-07-08 | | Last modified: | 2023-09-23 |
|
 | | CCH | | Name: | [7-ETHENYL-12-FORMYL-3,8,13,17-TERTRAMETHYL-21H,23H-PORPHINE-2,18-DIPROPANOATO(2)-N21,N22,N23,N24]IRON | | Formula: | C33 H30 Fe N4 O5 | | SMILES: | CC1=C(CCC(O)=O)C2=NC1=Cc3n4[Fe][N]5C(=CC6=NC(=Cc4c(C)c3C=C)C(=C6C)C=O)C(=C(CCC(O)=O)C5=C2)C | | InChi: | InChI=1S/C33H32N4O5.Fe/c1-6-20-16(2)26-13-31-23(15-38)19(5)25(37-31)11-24-17(3)21(7-9-32(39)40)29(35-24)14-30-22(8-10-33(41)42)18(4)27(36-30)12-28(20)34-26 | | Synonyms: | CLOROCRUORO HEM | | Definition date: | 1999-07-08 | | Last modified: | 2023-09-23 |
|
 | | CLN | | Name: | SULFUR SUBSTITUTED PROTOPORPHYRIN IX | | Formula: | C34 H32 Fe N4 O4 S | | SMILES: | CC1=C(CCC(O)=O)C2=Cc3n4[Fe][N]5C(=CC1=N2)C(=C(C=C)C5=CC6=NC(=Cc4c(C)c3CCC(O)=O)[CH]7C=CS[C]67C)C | | InChi: | InChI=1S/C34H34N4O4S.Fe/c1-6-20-17(2)24-13-25-18(3)21(7-9-32(39)40)27(35-25)15-28-22(8-10-33(41)42)19(4)26(36-28)14-30-23-11-12-43-34(23,5)31(38-30)16-29(20)37-24 | | Definition date: | 1999-07-08 | | Last modified: | 2023-09-23 |
|
 | | COH | | Name: | PROTOPORPHYRIN IX CONTAINING CO | | Formula: | C34 H32 Co N4 O4 | | SMILES: | CC1=C(CCC(O)=O)C2=Cc3n4[Co][N]5C(=CC1=N2)C(=C(C=C)C5=CC6=NC(=Cc4c(C)c3CCC(O)=O)C(=C6C)C=C)C | | InChi: | InChI=1S/C34H34N4O4.Co/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25 | | Definition date: | 1999-07-08 | | Last modified: | 2023-09-23 |
|
 | | DDH | | Name: | [7,12-DEACETYL-3,8,13,17-TETRAMETHYL-21H,23H-PORPHINE-2,18-DIPROPANOATO(2-)-N21,N22,N23,N24]-IRON | | Formula: | C34 H32 Fe N4 O6 | | SMILES: | CC(=O)c1c(C)c2C=C3N=C(C=C4[N]5[Fe]n2c1C=C6N=C(C=C5C(=C4C)CCC(O)=O)C(=C6C)CCC(O)=O)C(=C3C(O)=C)C | | InChi: | InChI=1S/C34H34N4O6.Fe/c1-15-21(7-9-31(41)42)27-14-28-22(8-10-32(43)44)16(2)24(36-28)12-29-34(20(6)40)18(4)26(38-29)13-30-33(19(5)39)17(3)25(37-30)11-23(15)35-27 | | Synonyms: | DIACETYLDEUTEROHEME | | Definition date: | 1999-07-08 | | Last modified: | 2023-09-23 |
|
 | | FDE | | Name: | FE(III) DEUTEROPORPHYRIN IX | | Formula: | C30 H28 Fe N4 O4 | | SMILES: | CC1=CC2=Cc3n4[Fe][N]5C(=CC1=N2)C(=C(CCC(O)=O)C5=CC6=NC(=Cc4cc3C)C(=C6CCC(O)=O)C)C | | InChi: | InChI=1S/C30H30N4O4.Fe/c1-15-9-20-12-25-17(3)21(5-7-29(35)36)27(33-25)14-28-22(6-8-30(37)38)18(4)26(34-28)13-24-16(2)10-19(32-24)11-23(15)31-20 | | Definition date: | 2005-09-13 | | Last modified: | 2023-09-23 |
|
 | | DHE | | Name: | HEME D | | Formula: | C34 H32 Fe N4 O10 | | SMILES: | CC1=C(CCC(O)=O)C2=Cc3n4[Fe][N]2C1=CC5=NC(=CC6=NC(=Cc4c(C)c3CCC(O)=O)[C](C)(CC(O)=O)C6=O)[C](C)(CC(O)=O)C5=O | | InChi: | InChI=1S/C34H34N4O10.Fe/c1-15-17(5-7-27(39)40)21-10-22-18(6-8-28(41)42)16(2)20(36-22)11-25-33(3,13-29(43)44)32(48)24(38-25)12-26-34(4,14-30(45)46)31(47)23(37-26)9-19(15)35-21 | | Definition date: | 1999-07-08 | | Last modified: | 2023-09-23 |
|
 | | HAS | | Name: | HEME-AS | | Formula: | C54 H64 Fe N4 O6 | | SMILES: | CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC[CH](O)C1=C(C)C2=NC1=Cc3n4[Fe][N]5C(=Cc4c(C=C)c3C)C(=C(CCC(O)=O)C5=CC6=NC(=C2)C(=C6CCC(O)=O)C=O)C | | InChi: | InChI=1S/C54H66N4O6.Fe/c1-10-39-36(7)44-29-50-54(51(60)22-14-21-35(6)20-13-19-34(5)18-12-17-33(4)16-11-15-32(2)3)38(9)45(57-50)28-49-42(31-59)41(24-26-53(63)64)48(58-49)30-47-40(23-25-52(61)62)37(8)43(56-47)27-46(39)55-44 | | Definition date: | 2000-03-06 | | Last modified: | 2023-09-23 |
|
 | | HE6 | | Name: | 6,7-DICARBOXYL-1,2,3,4,5,8-HEXAMETHYLHEMIN | | Formula: | C28 H24 Fe N4 O4 | | SMILES: | CC1=C(C)C2=NC1=Cc3n4[Fe][N]5C(=C2)C(=C(C(O)=O)C5=CC6=NC(=Cc4c(C)c3C)C(=C6C(O)=O)C)C | | InChi: | InChI=1S/C28H26N4O4.Fe/c1-11-13(3)19-8-21-15(5)25(27(33)34)23(31-21)10-24-26(28(35)36)16(6)22(32-24)9-20-14(4)12(2)18(30-20)7-17(11)29-19 | | Definition date: | 1999-07-08 | | Last modified: | 2023-09-23 |
|
 | | HEB | | Name: | HEME B/C | | Formula: | C34 H34 Fe N4 O4 | | SMILES: | CCC1=C(C)C2=NC1=Cc3n4[Fe][N]5C(=C2)C(=C(CCC(O)=O)C5=CC6=NC(=Cc4c(C=C)c3C)C(=C6CCC(O)=O)C)C | | InChi: | InChI=1S/C34H36N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25 | | Synonyms: | HYBRID BETWEEN B AND C TYPE HEMES (PROTOPORPHYRIN IX CONTAINING FE) | | Definition date: | 1999-07-08 | | Last modified: | 2023-09-23 |
|
