 | | Y4B | | Name: | allopregnanolone | | Formula: | C21 H34 O2 | | SMILES: | CC(=O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C | | InChi: | InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15+,16-,17+,18-,19-,20-,21+/m0/s1 | | Synonyms: | 3beta-hydroxy-5beta,10alpha,14beta,17alpha-pregnan-20-one | | Definition date: | 2023-01-03 | | Last modified: | 2023-09-09 | | Release date: | 2023-08-30 | | Identifier: | 3beta-hydroxy-5beta,10alpha,14beta,17alpha-pregnan-20-one |
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 | | WZQ | | Name: | 5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-[2-(3,4-dihydro-2~{H}-pyrano[2,3-c]pyridin-6-ylmethylamino)ethyl]pentanamide | | Formula: | C21 H31 N5 O3 S | | SMILES: | O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCNCc3cc4CCCOc4cn3 | | InChi: | InChI=1S/C21H31N5O3S/c27-19(6-2-1-5-18-20-16(13-30-18)25-21(28)26-20)23-8-7-22-11-15-10-14-4-3-9-29-17(14)12-24-15/h10,12,16,18,20,22H,1-9,11,13H2,(H,23,27)(H2,25,26,28)/t16-,18-,20-/m0/s1 | | Definition date: | 2023-05-26 | | Last modified: | 2023-09-08 | | Release date: | 2023-09-13 | | Identifier: | 5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-[2-(3,4-dihydro-2~{H}-pyrano[2,3-c]pyridin-6-ylmethylamino)ethyl]pentanamide |
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 | | X08 | | Name: | 5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-[2-[(5-methylpyridin-2-yl)methylamino]ethyl]pentanamide | | Formula: | C19 H29 N5 O2 S | | SMILES: | Cc1ccc(CNCCNC(=O)CCCC[CH]2SC[CH]3NC(=O)N[CH]23)nc1 | | InChi: | InChI=1S/C19H29N5O2S/c1-13-6-7-14(22-10-13)11-20-8-9-21-17(25)5-3-2-4-16-18-15(12-27-16)23-19(26)24-18/h6-7,10,15-16,18,20H,2-5,8-9,11-12H2,1H3,(H,21,25)(H2,23,24,26)/t15-,16-,18-/m0/s1 | | Definition date: | 2023-05-26 | | Last modified: | 2023-09-08 | | Release date: | 2023-09-13 | | Identifier: | 5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-[2-[(5-methylpyridin-2-yl)methylamino]ethyl]pentanamide |
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 | | 0JS | | Name: | 8-(4-bromanyl-2,6-dimethoxy-phenyl)-~{N}-butyl-~{N}-(cyclopropylmethyl)-2,7-dimethyl-pyrazolo[1,5-a][1,3,5]triazin-4-amine | | Formula: | C23 H30 Br N5 O2 | | SMILES: | CCCCN(CC1CC1)c2nc(C)nc3n2nc(C)c3c4c(OC)cc(Br)cc4OC | | InChi: | InChI=1S/C23H30BrN5O2/c1-6-7-10-28(13-16-8-9-16)23-26-15(3)25-22-20(14(2)27-29(22)23)21-18(30-4)11-17(24)12-19(21)31-5/h11-12,16H,6-10,13H2,1-5H3 | | Definition date: | 2021-06-10 | | Last modified: | 2023-09-08 | | Release date: | 2023-09-13 | | Identifier: | 8-(4-bromanyl-2,6-dimethoxy-phenyl)-~{N}-butyl-~{N}-(cyclopropylmethyl)-2,7-dimethyl-pyrazolo[1,5-a][1,3,5]triazin-4-amine |
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 | | CW9 | | Name: | 8-(4-bromanyl-2,6-dimethoxy-phenyl)-~{N},~{N}-bis(2-methoxyethyl)-2,7-dimethyl-pyrazolo[1,5-a][1,3,5]triazin-4-amine | | Formula: | C21 H28 Br N5 O4 | | SMILES: | COCCN(CCOC)c1nc(C)nc2n1nc(C)c2c3c(OC)cc(Br)cc3OC | | InChi: | InChI=1S/C21H28BrN5O4/c1-13-18(19-16(30-5)11-15(22)12-17(19)31-6)20-23-14(2)24-21(27(20)25-13)26(7-9-28-3)8-10-29-4/h11-12H,7-10H2,1-6H3 | | Definition date: | 2019-05-22 | | Last modified: | 2023-09-08 | | Release date: | 2023-09-13 | | Identifier: | 8-(4-bromanyl-2,6-dimethoxy-phenyl)-~{N},~{N}-bis(2-methoxyethyl)-2,7-dimethyl-pyrazolo[1,5-a][1,3,5]triazin-4-amine |
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 | | IX8 | | Name: | 7-methyl-N-[(2R)-1-phenoxypropan-2-yl]-3-(4-propan-2-ylphenyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide | | Formula: | C26 H28 N4 O2 | | SMILES: | C[CH](COc1ccccc1)NC(=O)c2cnc3n(ncc3c4ccc(cc4)C(C)C)c2C | | InChi: | InChI=1S/C26H28N4O2/c1-17(2)20-10-12-21(13-11-20)24-15-28-30-19(4)23(14-27-25(24)30)26(31)29-18(3)16-32-22-8-6-5-7-9-22/h5-15,17-18H,16H2,1-4H3,(H,29,31)/t18-/m1/s1 | | Definition date: | 2022-08-01 | | Last modified: | 2023-09-01 | | Release date: | 2023-09-06 | | Identifier: | 7-methyl-~{N}-[(2~{R})-1-phenoxypropan-2-yl]-3-(4-propan-2-ylphenyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide |
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 | | JOC | | Name: | Trioxacarcin A, bound form | | Formula: | C42 H54 O20 | | SMILES: | COC(OC)[C]12O[CH]3[CH](O1)[C](O[CH]4C[CH](O)[C](O)([CH](C)O4)C(C)=O)(Oc5c3c(C)cc6c(OC)c7[CH](C[CH](O)C(=O)c7c(O)c56)O[CH]8C[C](C)(O)[CH](OC(C)=O)[CH](C)O8)[C]2(C)O | | InChi: | InChI=1S/C42H54O20/c1-15-11-20-27(31(48)29-28(32(20)52-8)22(12-21(45)30(29)47)58-25-14-38(6,49)35(16(2)55-25)57-19(5)44)33-26(15)34-36-41(60-33,39(7,50)42(61-34,62-36)37(53-9)54-10)59-24-13-23(46)40(51,17(3)43)18(4)56-24/h11,16,18,21-25,34-37,45-46,48-51H,12-14H2,1-10H3/t16-,18-,21-,22-,23+,24-,25-,34-,35+,36-,38+,39-,40+,41+,42-/m0/s1 | | Definition date: | 2022-08-24 | | Last modified: | 2023-09-01 | | Release date: | 2023-09-06 |
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 | | IFK | | Name: | (1~{R},3~{R})-5-[(2~{E})-2-[(4~{a}~{R},5~{R},9~{a}~{S})-4~{a}-methyl-5-[(2~{R})-6-methyl-6-oxidanyl-heptan-2-yl]-3,4,5,8,9,9~{a}-hexahydro-2~{H}-benzo[7]annulen-1-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol | | Formula: | C29 H48 O3 | | SMILES: | C[CH](CCCC(C)(C)O)[CH]1CCCC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C(=C)[CH](O)C3 | | InChi: | InChI=1S/C29H48O3/c1-20(10-8-16-28(3,4)32)24-12-6-7-13-25-23(11-9-17-29(24,25)5)15-14-22-18-26(30)21(2)27(31)19-22/h14-15,20,24-27,30-32H,2,6-13,16-19H2,1,3-5H3/b23-15+/t20-,24+,25+,26-,27-,29-/m1/s1 | | Definition date: | 2023-08-01 | | Last modified: | 2023-08-25 | | Release date: | 2023-08-30 | | Identifier: | (1~{R},3~{R})-5-[(2~{E})-2-[(4~{a}~{R},5~{S},9~{a}~{S})-4~{a}-methyl-5-[(2~{R})-6-methyl-6-oxidanyl-heptan-2-yl]-3,4,5,6,7,8,9,9~{a}-octahydro-2~{H}-benzo[7]annulen-1-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol |
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 | | IG0 | | Name: | (1~{R},3~{R})-5-[(2~{E})-2-[(4~{a}~{R},5~{R},9~{a}~{S})-4~{a}-methyl-5-[(2~{R})-6-methyl-6-oxidanyl-heptan-2-yl]-3,4,5,8,9,9~{a}-hexahydro-2~{H}-benzo[7]annulen-1-ylidene]ethylidene]-2-methyl-cyclohexane-1,3-diol | | Formula: | C29 H50 O3 | | SMILES: | C[CH](CCCC(C)(C)O)[CH]1CCCC[CH]2C(CCC[C]12C)=C[CH]=[C]3C[CH](O)[CH](C)[CH](O)C3 | | InChi: | InChI=1S/C29H50O3/c1-20(10-8-16-28(3,4)32)24-12-6-7-13-25-23(11-9-17-29(24,25)5)15-14-22-18-26(30)21(2)27(31)19-22/h14-15,20-21,24-27,30-32H,6-13,16-19H2,1-5H3/b22-14-,23-15+/t20-,21-,24+,25+,26-,27-,29-/m1/s1 | | Definition date: | 2023-08-01 | | Last modified: | 2023-08-25 | | Release date: | 2023-08-30 | | Identifier: | (1~{R},3~{R})-5-[(2~{E})-2-[(4~{a}~{R},5~{S},9~{a}~{S})-4~{a}-methyl-5-[(2~{R})-6-methyl-6-oxidanyl-heptan-2-yl]-3,4,5,6,7,8,9,9~{a}-octahydro-2~{H}-benzo[7]annulen-1-ylidene]ethylidene]-2-methyl-cyclohexane-1,3-diol |
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 | | ZWY | | Name: | 17-oxoandrost-5-en-3beta-yl hydrogen sulfate | | Formula: | C19 H28 O5 S | | SMILES: | O=S(=O)(O)OC1CCC2(C)C3CCC4(C)C(CCC4=O)C3CC=C2C1 | | InChi: | InChI=1S/C19H28O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h3,13-16H,4-11H2,1-2H3,(H,21,22,23)/t13-,14-,15-,16-,18-,19-/m0/s1 | | Synonyms: | Dehydroepiandrosterone sulfate | | Definition date: | 2023-04-17 | | Last modified: | 2023-08-22 | | Release date: | 2023-06-07 | | Identifier: | 17-oxo-8alpha,10alpha,13alpha,14beta-androst-5-en-3alpha-yl hydrogen sulfate |
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 | | XPK | | Name: | [(1~{R})-1-[(3~{S},5~{S},8~{R},9~{S},10~{S},13~{S},17~{R})-3-methanoyloxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]-methylidyne-azanium | | Formula: | C23 H35 N O2 | | SMILES: | [C-]#[N+]C(C)C1CCC2C3CCC4CC(CCC4(C)C3CCC12C)OC=O | | InChi: | InChI=1S/C23H35NO2/c1-15(24-4)19-7-8-20-18-6-5-16-13-17(26-14-25)9-11-22(16,2)21(18)10-12-23(19,20)3/h14-21H,5-13H2,1-3H3/t15-,16+,17+,18+,19+,20-,21+,22+,23-/m1/s1 | | Definition date: | 2022-12-05 | | Last modified: | 2023-08-18 | | Release date: | 2023-08-23 | | Identifier: | (20R)-20-isocyano-5alpha,8alpha-pregnan-3alpha-yl formate |
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 | | I8E | | Name: | Tetrahydrocannabivarin | | Formula: | C19 H26 O2 | | SMILES: | CCCc1cc2OC(C)(C)C3CCC(C)=CC3c2c(O)c1 | | InChi: | InChI=1S/C19H26O2/c1-5-6-13-10-16(20)18-14-9-12(2)7-8-15(14)19(3,4)21-17(18)11-13/h9-11,14-15,20H,5-8H2,1-4H3/t14-,15-/m1/s1 | | Synonyms: | (6aR,10aR)-6,6,9-trimethyl-3-propyl-6a,7,8,10a-tetrahydro-6H-dibenzo[b,d]pyran-1-ol | | Definition date: | 2023-05-04 | | Last modified: | 2023-08-18 | | Release date: | 2023-08-23 | | Identifier: | (6aR,10aR)-6,6,9-trimethyl-3-propyl-6a,7,8,10a-tetrahydro-6H-dibenzo[b,d]pyran-1-ol |
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 | | XQQ | | Name: | 4-[(4S)-8-amino-3-{(2S)-1-[(2E)-but-2-enoyl]pyrrolidin-2-yl}imidazo[1,5-a]pyrazin-1-yl]-N-(pyridin-2-yl)benzamide | | Formula: | C26 H25 N7 O2 | | SMILES: | O=C(C=CC)N1CCCC1c1nc(c2ccc(cc2)C(=O)Nc2ccccn2)c2n1ccnc2N | | InChi: | InChI=1S/C26H25N7O2/c1-2-6-21(34)32-15-5-7-19(32)25-31-22(23-24(27)29-14-16-33(23)25)17-9-11-18(12-10-17)26(35)30-20-8-3-4-13-28-20/h2-4,6,8-14,16,19H,5,7,15H2,1H3,(H2,27,29)(H,28,30,35)/b6-2+/t19-/m0/s1 | | Synonyms: | 4-{(4S)-8-amino-3-[(2S)-1-(but-2-ynoyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl}-N-(pyridin-2-yl)benzamide | | Definition date: | 2022-12-05 | | Last modified: | 2023-08-14 | | Release date: | 2023-07-05 | | Identifier: | 4-[(4S)-8-amino-3-{(2S)-1-[(2E)-but-2-enoyl]pyrrolidin-2-yl}imidazo[1,5-a]pyrazin-1-yl]-N-(pyridin-2-yl)benzamide |
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 | | OYO | | Name: | (3~{a}~{S},5~{R},6~{R},6~{a}~{S})-5-(hydroxymethyl)-2,2-dimethyl-3~{a},5,6,6~{a}-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol | | Formula: | C8 H14 O5 | | SMILES: | CC1(C)O[CH]2O[CH](CO)[CH](O)[CH]2O1 | | InChi: | InChI=1S/C8H14O5/c1-8(2)12-6-5(10)4(3-9)11-7(6)13-8/h4-7,9-10H,3H2,1-2H3/t4-,5-,6+,7+/m1/s1 | | Definition date: | 2023-02-24 | | Last modified: | 2023-08-11 | | Release date: | 2023-08-16 | | Identifier: | (3~{a}~{S},5~{R},6~{R},6~{a}~{S})-5-(hydroxymethyl)-2,2-dimethyl-3~{a},5,6,6~{a}-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol |
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 | | VIH | | Name: | 7-chloro-4-(cyclopropylmethyl)-1-thioxo-2,4-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-5(1H)-one | | Formula: | C11 H9 Cl N4 O S2 | | SMILES: | Clc1sc2C(=O)N(CC3CC3)C4=NNC(=S)N4c2c1 | | InChi: | InChI=1S/C11H9ClN4OS2/c12-7-3-6-8(19-7)9(17)15(4-5-1-2-5)10-13-14-11(18)16(6)10/h3,5H,1-2,4H2,(H,14,18) | | Definition date: | 2023-03-08 | | Last modified: | 2023-08-11 | | Release date: | 2023-08-16 | | Identifier: | 4-chloranyl-8-(cyclopropylmethyl)-12-sulfanylidene-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),3,9-trien-7-one |
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 | | WOL | | Name: | 12-(pyridin-3-yl)-8alpha,10alpha,13alpha,14beta-androsta-4,11-diene-3,17-dione | | Formula: | C24 H27 N O2 | | SMILES: | O=C1CCC2C3CCC4=CC(=O)CCC4(C)C3C=C(c3cccnc3)C21C | | InChi: | InChI=1S/C24H27NO2/c1-23-10-9-17(26)12-16(23)5-6-18-19-7-8-22(27)24(19,2)20(13-21(18)23)15-4-3-11-25-14-15/h3-4,11-14,18-19,21H,5-10H2,1-2H3/t18-,19-,21-,23-,24+/m0/s1 | | Definition date: | 2022-10-06 | | Last modified: | 2023-07-28 | | Release date: | 2023-08-02 | | Identifier: | 12-(pyridin-3-yl)-8alpha,10alpha,13alpha,14beta-androsta-4,11-diene-3,17-dione |
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 | | X6H | | Name: | (4aM,9M)-3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-3,5-dihydropyrimido[1,2-a]purine-6,10-dione | | Formula: | C13 H14 N5 O8 P | | SMILES: | O=P(O)(O)OCC1OC(CC1O)n1cnc2c1N=C1NC(=O)C=CN1C2=O | | InChi: | InChI=1S/C13H14N5O8P/c19-6-3-9(26-7(6)4-25-27(22,23)24)18-5-14-10-11(18)16-13-15-8(20)1-2-17(13)12(10)21/h1-2,5-7,9,19H,3-4H2,(H,15,16,20)(H2,22,23,24)/t6-,7+,9+/m0/s1 | | Definition date: | 2022-10-31 | | Last modified: | 2023-07-28 | | Release date: | 2023-08-02 | | Identifier: | (4aM,9M)-3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-3,5-dihydropyrimido[1,2-a]purine-6,10-dione |
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 | | AV8 | | Name: | 2-carboxamido-2-deacetyl-chelocardin | | Formula: | C21 H20 N2 O7 | | SMILES: | Cc1ccc2c(C)c3C[CH]4[CH](N)C(=C(C(N)=O)C(=O)[C]4(O)C(=O)c3c(O)c2c1O)O | | InChi: | InChI=1S/C21H20N2O7/c1-6-3-4-8-7(2)9-5-10-14(22)17(26)13(20(23)29)19(28)21(10,30)18(27)12(9)16(25)11(8)15(6)24/h3-4,10,14,24-26,30H,5,22H2,1-2H3,(H2,23,29)/t10-,14+,21-/m1/s1 | | Synonyms: | (4S,4aR,12aR)-4-azanyl-6,9-dimethyl-3,10,11,12a-tetrakis(oxidanyl)-1,12-bis(oxidanylidene)-4a,5-dihydro-4H-tetracene-2-carboxamide | | Definition date: | 2017-08-24 | | Last modified: | 2023-07-28 | | Release date: | 2023-08-02 | | Identifier: | (4~{S},4~{a}~{R},12~{a}~{R})-4-azanyl-6,9-dimethyl-3,10,11,12~{a}-tetrakis(oxidanyl)-1,12-bis(oxidanylidene)-4~{a},5-dihydro-4~{H}-tetracene-2-carboxamide |
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 | | U3B | | Name: | Omadacycline | | Formula: | C29 H40 N4 O7 | | SMILES: | CN(C)[CH]1[CH]2C[CH]3Cc4c(cc(CNCC(C)(C)C)c(O)c4C(=C3C(=O)[C]2(O)C(=C(C(N)=O)C1=O)O)O)N(C)C | | InChi: | InChI=1S/C29H40N4O7/c1-28(2,3)12-31-11-14-10-17(32(4)5)15-8-13-9-16-21(33(6)7)24(36)20(27(30)39)26(38)29(16,40)25(37)18(13)23(35)19(15)22(14)34/h10,13,16,21,31,34-35,38,40H,8-9,11-12H2,1-7H3,(H2,30,39)/t13-,16-,21-,29-/m0/s1 | | Synonyms: | Omadacycline | | Definition date: | 2023-01-24 | | Last modified: | 2023-07-28 | | Release date: | 2023-08-02 | | Identifier: | (4~{S},4~{a}~{S},5~{a}~{R},12~{a}~{R})-4,7-bis(dimethylamino)-9-[(2,2-dimethylpropylamino)methyl]-1,10,11,12~{a}-tetrakis(oxidanyl)-3,12-bis(oxidanylidene)-4~{a},5,5~{a},6-tetrahydro-4~{H}-tetracene-2-carboxamide |
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 | | P8F | | Name: | Pentacycline | | Formula: | C29 H30 F N3 O7 | | SMILES: | CN(C)[CH]1[CH]2C[CH]3Cc4cc5ccc(CN6CC(F)C6)cc5c(O)c4C(=O)C3=C(O)[C]2(O)C(=O)C(=C1O)C(N)=O | | InChi: | InChI=1S/C29H30FN3O7/c1-32(2)22-18-8-15-7-14-6-13-4-3-12(9-33-10-16(30)11-33)5-17(13)23(34)19(14)24(35)20(15)26(37)29(18,40)27(38)21(25(22)36)28(31)39/h3-6,15-16,18,22,34,36-37,40H,7-11H2,1-2H3,(H2,31,39)/t15-,18-,22-,29-/m0/s1 | | Synonyms: | (4S,4aS,5aR,14aS)-4-(dimethylamino)-10-[(3-fluoranylazetidin-1-yl)methyl]-3,12,14,14a-tetrakis(oxidanyl)-1,13-bis(oxidanylidene)-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide | | Definition date: | 2023-02-09 | | Last modified: | 2023-07-25 | | Release date: | 2023-07-26 | | Identifier: | (4~{S},4~{a}~{S},5~{a}~{R},14~{a}~{S})-4-(dimethylamino)-10-[(3-fluoranylazetidin-1-yl)methyl]-3,12,14,14~{a}-tetrakis(oxidanyl)-1,13-bis(oxidanylidene)-4~{a},5,5~{a},6-tetrahydro-4~{H}-pentacene-2-carboxamide |
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 | | ZQK | | Name: | Dehydroepiandrosterone sulfate | | Formula: | C19 H28 O5 S | | SMILES: | O=S(=O)(O)OC1CCC2(C)C3CCC4(C)C(CCC4=O)C3CC=C2C1 | | InChi: | InChI=1S/C19H28O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h3,13-16H,4-11H2,1-2H3,(H,21,22,23)/t13-,14+,15+,16+,18+,19+/m1/s1 | | Synonyms: | 17-oxo-14beta-androst-5-en-3beta-yl hydrogen sulfate | | Definition date: | 2023-03-20 | | Last modified: | 2023-07-21 | | Release date: | 2023-07-26 | | Identifier: | 17-oxo-14beta-androst-5-en-3beta-yl hydrogen sulfate |
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 | | ZRU | | Name: | (8S)-N-cyclopropyl-5-[(2-methoxypyridin-3-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide | | Formula: | C17 H19 N7 O2 | | SMILES: | COc1ncccc1Nc1cc(NC)n2ncc(c2n1)C(=O)NC1CC1 | | InChi: | InChI=1S/C17H19N7O2/c1-18-14-8-13(22-12-4-3-7-19-17(12)26-2)23-15-11(9-20-24(14)15)16(25)21-10-5-6-10/h3-4,7-10,18H,5-6H2,1-2H3,(H,21,25)(H,22,23) | | Definition date: | 2023-03-28 | | Last modified: | 2023-07-21 | | Release date: | 2023-07-26 | | Identifier: | (8S)-N-cyclopropyl-5-[(2-methoxypyridin-3-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide |
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 | | ZS3 | | Name: | (8S)-N-[(1R,2S)-2-fluorocyclopropyl]-5-{[(1M,2'M)-3'-fluoro-2-oxo-2H-[1,2'-bipyridin]-3-yl]amino}-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide | | Formula: | C21 H18 F2 N8 O2 | | SMILES: | Fc1cccnc1N1C=CC=C(Nc2cc(NC)n3ncc(c3n2)C(=O)NC2CC2F)C1=O | | InChi: | InChI=1S/C21H18F2N8O2/c1-24-17-9-16(29-18-11(10-26-31(17)18)20(32)28-15-8-13(15)23)27-14-5-3-7-30(21(14)33)19-12(22)4-2-6-25-19/h2-7,9-10,13,15,24H,8H2,1H3,(H,27,29)(H,28,32)/t13-,15+/m0/s1 | | Definition date: | 2023-03-28 | | Last modified: | 2023-07-21 | | Release date: | 2023-07-26 | | Identifier: | (8S)-N-[(1R,2S)-2-fluorocyclopropyl]-5-{[(1M,2'M)-3'-fluoro-2-oxo-2H-[1,2'-bipyridin]-3-yl]amino}-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide |
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 | | ZSB | | Name: | (8S)-N-[(1R,2R)-2-methoxycyclobutyl]-7-(methylamino)-5-{[(1P,2'P)-2-oxo-2H-[1,2'-bipyridin]-3-yl]amino}pyrazolo[1,5-a]pyrimidine-3-carboxamide | | Formula: | C23 H24 N8 O3 | | SMILES: | COC1CCC1NC(=O)c1cnn2c(cc(nc12)NC1=CC=CN(c2ccccn2)C1=O)NC | | InChi: | InChI=1S/C23H24N8O3/c1-24-20-12-18(27-16-6-5-11-30(23(16)33)19-7-3-4-10-25-19)29-21-14(13-26-31(20)21)22(32)28-15-8-9-17(15)34-2/h3-7,10-13,15,17,24H,8-9H2,1-2H3,(H,27,29)(H,28,32)/t15-,17-/m1/s1 | | Synonyms: | TAK-279 | | Definition date: | 2023-03-28 | | Last modified: | 2023-07-21 | | Release date: | 2023-07-26 | | Identifier: | (8S)-N-[(1R,2R)-2-methoxycyclobutyl]-7-(methylamino)-5-{[(1P,2'P)-2-oxo-2H-[1,2'-bipyridin]-3-yl]amino}pyrazolo[1,5-a]pyrimidine-3-carboxamide |
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 | | ZHO | | Name: | ~{N},3-dimethyl-6-[6-(4-methylpiperazin-1-yl)-1-(phenylmethyl)benzimidazol-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine | | Formula: | C26 H29 N9 | | SMILES: | CNc1nc(cn2c(C)nnc12)c3nc4ccc(cc4n3Cc5ccccc5)N6CCN(C)CC6 | | InChi: | InChI=1S/C26H29N9/c1-18-30-31-26-24(27-2)28-22(17-34(18)26)25-29-21-10-9-20(33-13-11-32(3)12-14-33)15-23(21)35(25)16-19-7-5-4-6-8-19/h4-10,15,17H,11-14,16H2,1-3H3,(H,27,28) | | Definition date: | 2023-06-23 | | Last modified: | 2023-07-21 | | Release date: | 2023-07-26 | | Identifier: | ~{N},3-dimethyl-6-[6-(4-methylpiperazin-1-yl)-1-(phenylmethyl)benzimidazol-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine |
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