 | | YPC | | Name: | S-[(2S)-3-(hexadecanoyloxy)-2-(tridecanoyloxy)propyl]-N-pentadecanoyl-D-cysteine | | Formula: | C50 H95 N O7 S | | SMILES: | O=C(OC(CSCC(NC(=O)CCCCCCCCCCCCCC)C(=O)O)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCCCCCC | | InChi: | InChI=1S/C50H95NO7S/c1-4-7-10-13-16-19-22-24-26-29-31-34-37-40-48(53)57-42-45(58-49(54)41-38-35-32-28-21-18-15-12-9-6-3)43-59-44-46(50(55)56)51-47(52)39-36-33-30-27-25-23-20-17-14-11-8-5-2/h45-46H,4-44H2,1-3H3,(H,51,52)(H,55,56)/t45-,46+/m0/s1 | | Definition date: | 2021-04-09 | | Last modified: | 2022-01-28 | | Release date: | 2021-08-11 | | Identifier: | S-[(2S)-3-(hexadecanoyloxy)-2-(tridecanoyloxy)propyl]-N-pentadecanoyl-D-cysteine |
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 | | YRJ | | Name: | 3-({[(4-nitrophenyl)carbamoyl]amino}methyl)-1-(5-O-phosphono-beta-D-ribofuranosyl)pyridin-1-ium | | Formula: | C18 H22 N4 O10 P | | SMILES: | [O-][N+](=O)c1ccc(cc1)NC(=O)NCc1ccc[n+](c1)C1OC(COP(=O)(O)O)C(O)C1O | | InChi: | InChI=1S/C18H21N4O10P/c23-15-14(10-31-33(28,29)30)32-17(16(15)24)21-7-1-2-11(9-21)8-19-18(25)20-12-3-5-13(6-4-12)22(26)27/h1-7,9,14-17,23-24H,8,10H2,(H3-,19,20,25,28,29,30)/p+1/t14-,15-,16-,17-/m1/s1 | | Definition date: | 2021-03-26 | | Last modified: | 2022-01-28 | | Release date: | 2022-02-02 | | Identifier: | 3-({[(4-nitrophenyl)carbamoyl]amino}methyl)-1-(5-O-phosphono-beta-D-ribofuranosyl)pyridin-1-ium |
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 | | ZGV | | Name: | 4-[(1E)-3-{[(2E,4E,6E,8S)-8-hydroxy-4-methyldeca-2,4,6-trienoyl]amino}-3-oxoprop-1-en-1-yl]azete-1(2H)-carboxylic acid | | Formula: | C18 H22 N2 O5 | | SMILES: | OC(=O)N1CC=C1/C=C/C(=O)NC(=O)/C=CC(C)=CC=CC(O)CC | | InChi: | InChI=1S/C18H22N2O5/c1-3-15(21)6-4-5-13(2)7-9-16(22)19-17(23)10-8-14-11-12-20(14)18(24)25/h4-11,15,21H,3,12H2,1-2H3,(H,24,25)(H,19,22,23)/b6-4+,9-7+,10-8+,13-5+/t15-/m0/s1 | | Definition date: | 2021-04-22 | | Last modified: | 2022-01-28 | | Release date: | 2022-02-02 | | Identifier: | 4-[(1E)-3-{[(2E,4E,6E,8S)-8-hydroxy-4-methyldeca-2,4,6-trienoyl]amino}-3-oxoprop-1-en-1-yl]azete-1(2H)-carboxylic acid |
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 | | ZHG | | Name: | 2,4-bis[(1R)-1-oxidanylethyl]benzene-1,3,5-triol | | Formula: | C10 H14 O5 | | SMILES: | C[CH](O)c1c(O)cc(O)c([CH](C)O)c1O | | InChi: | InChI=1S/C10H14O5/c1-4(11)8-6(13)3-7(14)9(5(2)12)10(8)15/h3-5,11-15H,1-2H3/t4-,5-/m1/s1 | | Definition date: | 2021-02-09 | | Last modified: | 2022-01-28 | | Release date: | 2022-02-02 | | Identifier: | 2,4-bis[(1~{R})-1-oxidanylethyl]benzene-1,3,5-triol |
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 | | 8HL | | Name: | 2-heptyl-4,6-bis(oxidanyl)benzoic acid | | Formula: | C14 H20 O4 | | SMILES: | CCCCCCCc1cc(O)cc(O)c1C(O)=O | | InChi: | InChI=1S/C14H20O4/c1-2-3-4-5-6-7-10-8-11(15)9-12(16)13(10)14(17)18/h8-9,15-16H,2-7H2,1H3,(H,17,18) | | Definition date: | 2021-12-14 | | Last modified: | 2022-01-28 | | Release date: | 2022-02-02 | | Identifier: | 2-heptyl-4,6-bis(oxidanyl)benzoic acid |
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 | | 8I6 | | Name: | 2-nonyl-4,6-bis(oxidanyl)benzoic acid | | Formula: | C16 H24 O4 | | SMILES: | CCCCCCCCCc1cc(O)cc(O)c1C(O)=O | | InChi: | InChI=1S/C16H24O4/c1-2-3-4-5-6-7-8-9-12-10-13(17)11-14(18)15(12)16(19)20/h10-11,17-18H,2-9H2,1H3,(H,19,20) | | Definition date: | 2021-12-14 | | Last modified: | 2022-01-28 | | Release date: | 2022-02-02 | | Identifier: | 2-nonyl-4,6-bis(oxidanyl)benzoic acid |
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 | | 8I9 | | Name: | ~{S}-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] tridecanethioate | | Formula: | C34 H60 N7 O17 P3 S | | SMILES: | CCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23 | | InChi: | InChI=1S/C34H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-25(43)62-18-17-36-24(42)15-16-37-32(46)29(45)34(2,3)20-55-61(52,53)58-60(50,51)54-19-23-28(57-59(47,48)49)27(44)33(56-23)41-22-40-26-30(35)38-21-39-31(26)41/h21-23,27-29,33,44-45H,4-20H2,1-3H3,(H,36,42)(H,37,46)(H,50,51)(H,52,53)(H2,35,38,39)(H2,47,48,49)/t23-,27-,28-,29+,33-/m1/s1 | | Definition date: | 2021-12-14 | | Last modified: | 2022-01-28 | | Release date: | 2022-02-02 | | Identifier: | ~{S}-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] tridecanethioate |
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 | | 8MH | | Name: | 3-[6-(2-azanylhydrazinyl)-1,3-bis(oxidanylidene)benzo[de]isoquinolin-2-yl]-N-[2-(2-hexoxyethoxy)ethyl]propanamide | | Formula: | C25 H35 N5 O5 | | SMILES: | CCCCCCOCCOCCNC(=O)CCN1C(=O)c2cccc3c(NNN)ccc(C1=O)c23 | | InChi: | InChI=1S/C25H35N5O5/c1-2-3-4-5-14-34-16-17-35-15-12-27-22(31)11-13-30-24(32)19-8-6-7-18-21(28-29-26)10-9-20(23(18)19)25(30)33/h6-10,28-29H,2-5,11-17,26H2,1H3,(H,27,31) | | Definition date: | 2021-12-21 | | Last modified: | 2022-01-28 | | Release date: | 2022-02-02 | | Identifier: | 3-[6-(2-azanylhydrazinyl)-1,3-bis(oxidanylidene)benzo[de]isoquinolin-2-yl]-~{N}-[2-(2-hexoxyethoxy)ethyl]propanamide |
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 | | 8MS | | Name: | (R)-[4-(2-azanylhydrazinyl)phenyl]-[2-[2-(2-hexoxyethoxy)ethoxy]ethylamino]methanol | | Formula: | C19 H36 N4 O4 | | SMILES: | CCCCCCOCCOCCOCCN[CH](O)c1ccc(NNN)cc1 | | InChi: | InChI=1S/C19H36N4O4/c1-2-3-4-5-11-25-13-15-27-16-14-26-12-10-21-19(24)17-6-8-18(9-7-17)22-23-20/h6-9,19,21-24H,2-5,10-16,20H2,1H3/t19-/m1/s1 | | Definition date: | 2021-12-21 | | Last modified: | 2022-01-28 | | Release date: | 2022-02-02 | | Identifier: | (~{R})-[4-(2-azanylhydrazinyl)phenyl]-[2-[2-(2-hexoxyethoxy)ethoxy]ethylamino]methanol |
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 | | 0UD | | Name: | N-[2,6-di(propan-2-yl)phenyl]-N'-(N-ethylcarbamimidoyl)urea | | Formula: | C16 H26 N4 O | | SMILES: | O=C(Nc1c(cccc1C(C)C)C(C)C)NC(=N)NCC | | InChi: | InChI=1S/C16H26N4O/c1-6-18-15(17)20-16(21)19-14-12(10(2)3)8-7-9-13(14)11(4)5/h7-11H,6H2,1-5H3,(H4,17,18,19,20,21) | | Definition date: | 2021-06-15 | | Last modified: | 2022-01-28 | | Release date: | 2022-02-02 | | Identifier: | N-[2,6-di(propan-2-yl)phenyl]-N'-(N-ethylcarbamimidoyl)urea |
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 | | 80P | | Name: | (4S,4aS,5aR,12aS)-4-(diethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-8-[(2S)-pyrrolidin-2-yl]-7-(trifluoromethyl)-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide | | Formula: | C28 H32 F3 N3 O7 | | SMILES: | NC(=O)C=1C(=O)C2(O)C(O)=C3C(=O)c4c(CC3CC2C(N(CC)CC)C=1O)c(c(cc4O)C1CCCN1)C(F)(F)F | | InChi: | InChI=1S/C28H32F3N3O7/c1-3-34(4-2)21-14-9-11-8-13-18(16(35)10-12(15-6-5-7-33-15)20(13)28(29,30)31)22(36)17(11)24(38)27(14,41)25(39)19(23(21)37)26(32)40/h10-11,14-15,21,33,35,37-38,41H,3-9H2,1-2H3,(H2,32,40)/t11-,14-,15-,21-,27-/m0/s1 | | Synonyms: | TP-6076 | | Definition date: | 2021-08-25 | | Last modified: | 2022-01-28 | | Release date: | 2022-02-02 | | Identifier: | (4S,4aS,5aR,12aS)-4-(diethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-8-[(2S)-pyrrolidin-2-yl]-7-(trifluoromethyl)-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide |
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 | | 81K | | Name: | (Z)-hexadec-9-enal | | Formula: | C16 H30 O | | SMILES: | CCCCCCC=CCCCCCCCC=O | | InChi: | InChI=1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h7-8,16H,2-6,9-15H2,1H3/b8-7- | | Definition date: | 2021-11-11 | | Last modified: | 2022-01-28 | | Release date: | 2022-02-02 | | Identifier: | (~{Z})-hexadec-9-enal |
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 | | 85B | | Name: | 2-[2,6-dimethyl-4-[[5-oxidanylidene-4-[4-(trifluoromethyloxy)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methyl-propanoic acid | | Formula: | C22 H22 F3 N3 O5 | | SMILES: | Cc1cc(CN2N=CN(C2=O)c3ccc(OC(F)(F)F)cc3)cc(C)c1OC(C)(C)C(O)=O | | InChi: | InChI=1S/C22H22F3N3O5/c1-13-9-15(10-14(2)18(13)33-21(3,4)19(29)30)11-28-20(31)27(12-26-28)16-5-7-17(8-6-16)32-22(23,24)25/h5-10,12H,11H2,1-4H3,(H,29,30) | | Definition date: | 2021-11-25 | | Last modified: | 2022-01-28 | | Release date: | 2022-02-02 | | Identifier: | 2-[2,6-dimethyl-4-[[5-oxidanylidene-4-[4-(trifluoromethyloxy)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methyl-propanoic acid |
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 | | 7IE | | Name: | Flupyradifurone | | Formula: | C12 H11 Cl F2 N2 O2 | | SMILES: | FC(F)CN(Cc1ccc(Cl)nc1)C2=CC(=O)OC2 | | InChi: | InChI=1S/C12H11ClF2N2O2/c13-10-2-1-8(4-16-10)5-17(6-11(14)15)9-3-12(18)19-7-9/h1-4,11H,5-7H2 | | Synonyms: | 3-[2,2-bis(fluoranyl)ethyl-[(6-chloranylpyridin-3-yl)methyl]amino]-2~{H}-furan-5-one | | Definition date: | 2021-08-05 | | Last modified: | 2022-01-28 | | Release date: | 2022-02-02 | | Identifier: | 3-[2,2-bis(fluoranyl)ethyl-[(6-chloranylpyridin-3-yl)methyl]amino]-2~{H}-furan-5-one |
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 | | 7II | | Name: | Sulfoxaflor | | Formula: | C10 H10 F3 N3 O S | | SMILES: | C[CH](c1ccc(nc1)C(F)(F)F)[S](C)(=O)=NC#N | | InChi: | InChI=1S/C10H10F3N3OS/c1-7(18(2,17)16-6-14)8-3-4-9(15-5-8)10(11,12)13/h3-5,7H,1-2H3/t7-,18+/m0/s1 | | Synonyms: | [methyl-oxidanylidene-[1-[6-(trifluoromethyl)pyridin-3-yl]ethyl]-$l^{6}-sulfanylidene]cyanamide | | Definition date: | 2021-08-05 | | Last modified: | 2022-01-28 | | Release date: | 2022-02-02 | | Identifier: | [methyl-oxidanylidene-[1-[6-(trifluoromethyl)pyridin-3-yl]ethyl]-$l^{6}-sulfanylidene]cyanamide |
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 | | H5C | | Name: | 9-[(2R,3R,4R)-5-(hydroxymethyl)-3-methoxy-4-oxidanyl-oxolan-2-yl]-3H-purine-2,6-dione | | Formula: | C11 H14 N4 O6 | | SMILES: | CO[CH]1[CH](O)[CH](CO)O[CH]1n2cnc3C(=O)NC(=O)Nc23 | | InChi: | InChI=1S/C11H14N4O6/c1-20-7-6(17)4(2-16)21-10(7)15-3-12-5-8(15)13-11(19)14-9(5)18/h3-4,6-7,10,16-17H,2H2,1H3,(H2,13,14,18,19)/t4-,6-,7-,10-/m1/s1 | | Definition date: | 2020-11-12 | | Last modified: | 2022-01-28 | | Release date: | 2022-02-02 | | Identifier: | 9-[(2~{R},3~{R},4~{R})-5-(hydroxymethyl)-3-methoxy-4-oxidanyl-oxolan-2-yl]-3~{H}-purine-2,6-dione |
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 | | H5F | | Name: | 6-azanyl-9-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-1H-purin-2-one | | Formula: | C10 H13 N5 O5 | | SMILES: | NC1=C2N=CN([CH]3O[CH](CO)[CH](O)[CH]3O)C2=NC(=O)N1 | | InChi: | InChI=1S/C10H13N5O5/c11-7-4-8(14-10(19)13-7)15(2-12-4)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 | | Definition date: | 2020-11-12 | | Last modified: | 2022-01-28 | | Release date: | 2022-02-02 | | Identifier: | 6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-1~{H}-purin-2-one |
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 | | 5II | | Name: | methyl 2-deoxy-2-methyl-alpha-D-mannopyranoside | | Formula: | C8 H16 O5 | | SMILES: | CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1C | | InChi: | InChI=1S/C8H16O5/c1-4-6(10)7(11)5(3-9)13-8(4)12-2/h4-11H,3H2,1-2H3/t4-,5+,6+,7+,8-/m0/s1 | | Definition date: | 2021-08-18 | | Last modified: | 2022-01-28 | | Release date: | 2022-02-02 | | Identifier: | (2~{R},3~{S},4~{R},5~{S},6~{S})-2-(hydroxymethyl)-6-methoxy-5-methyl-oxane-3,4-diol |
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 | | RDZ | | Name: | Geranyl phosphate | | Formula: | C10 H19 O4 P | | SMILES: | CC(C)=CCCC(C)=CCO[P](O)(O)=O | | InChi: | InChI=1S/C10H19O4P/c1-9(2)5-4-6-10(3)7-8-14-15(11,12)13/h5,7H,4,6,8H2,1-3H3,(H2,11,12,13)/b10-7+ | | Synonyms: | [(2E)-3,7-dimethylocta-2,6-dienyl] dihydrogen phosphate | | Definition date: | 2020-09-28 | | Last modified: | 2022-01-28 | | Release date: | 2022-02-02 | | Identifier: | [(2~{E})-3,7-dimethylocta-2,6-dienyl] dihydrogen phosphate |
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 | | 6WI | | Name: | 3-(guanosine-5'-diphospho)-D-glycerate | | Formula: | C13 H19 N5 O14 P2 | | SMILES: | NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH](O)C(O)=O)[CH](O)[CH]3O | | InChi: | InChI=1S/C13H19N5O14P2/c14-13-16-9-6(10(22)17-13)15-3-18(9)11-8(21)7(20)5(31-11)2-30-34(27,28)32-33(25,26)29-1-4(19)12(23)24/h3-5,7-8,11,19-21H,1-2H2,(H,23,24)(H,25,26)(H,27,28)(H3,14,16,17,22)/t4-,5-,7-,8-,11-/m1/s1 | | Synonyms: | 3GPPG | | Definition date: | 2021-08-04 | | Last modified: | 2022-01-28 | | Release date: | 2022-02-02 | | Identifier: | (2~{R})-3-[[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-2-oxidanyl-propanoic acid |
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 | | NDW | | Name: | alpha-NADPH | | Formula: | C21 H30 N7 O17 P3 | | SMILES: | NC(=O)C1=CN(C=CC1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O | | InChi: | InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20+,21-/m1/s1 | | Synonyms: | [[(2~{R},3~{S},4~{R},5~{S})-5-(3-aminocarbonyl-4~{H}-pyridin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]methyl hydrogen phosphate | | Definition date: | 2022-01-25 | | Last modified: | 2022-01-28 | | Release date: | 2022-02-02 | | Identifier: | [[(2~{R},3~{S},4~{R},5~{S})-5-(3-aminocarbonyl-4~{H}-pyridin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]methyl hydrogen phosphate |
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 | | 10I | | Name: | N-(2,6-diethylphenyl)-N'-(N-propylcarbamimidoyl)urea | | Formula: | C15 H24 N4 O | | SMILES: | O=C(Nc1c(cccc1CC)CC)NC(=N)NCCC | | InChi: | InChI=1S/C15H24N4O/c1-4-10-17-14(16)19-15(20)18-13-11(5-2)8-7-9-12(13)6-3/h7-9H,4-6,10H2,1-3H3,(H4,16,17,18,19,20) | | Definition date: | 2021-06-21 | | Last modified: | 2022-01-28 | | Release date: | 2022-02-02 | | Identifier: | N-(2,6-diethylphenyl)-N'-(N-propylcarbamimidoyl)urea |
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 | | 17I | | Name: | N-(2,6-diethylphenyl)-N'-(N-methylcarbamimidoyl)urea | | Formula: | C13 H20 N4 O | | SMILES: | O=C(Nc1c(cccc1CC)CC)NC(=N)NC | | InChi: | InChI=1S/C13H20N4O/c1-4-9-7-6-8-10(5-2)11(9)16-13(18)17-12(14)15-3/h6-8H,4-5H2,1-3H3,(H4,14,15,16,17,18) | | Definition date: | 2021-06-21 | | Last modified: | 2022-01-28 | | Release date: | 2022-02-02 | | Identifier: | N-(2,6-diethylphenyl)-N'-(N-methylcarbamimidoyl)urea |
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 | | A4I | | Name: | (1R,2R,4S)-4-{(2R)-2-[(3S,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,30S,34aS)-9,27-dihydroxy-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-1,5,11,28,29-pentaoxo-1,4,5,6,9,10,11,12,13,14,21,22,23,24,25,26,27,28,29,31,32,33,34,34a-tetracosahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontin-3-yl]propyl}-2-methoxycyclohexyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate | | Formula: | C56 H87 N O16 | | SMILES: | CC(CO)(CO)C(=O)OC1CCC(CC1OC)CC(C)C1OC(=O)C2CCCCN2C(=O)C(=O)C2(O)OC(CC(OC)C(C)=CC=CC=CC(C)CC(C)C(=O)C(OC)C(O)C(C)=CC(C)C(=O)C1)CCC2C | | InChi: | InChI=1S/C56H87NO16/c1-33-17-13-12-14-18-34(2)45(68-9)29-41-22-20-39(7)56(67,73-41)51(63)52(64)57-24-16-15-19-42(57)53(65)71-46(30-43(60)35(3)26-38(6)49(62)50(70-11)48(61)37(5)25-33)36(4)27-40-21-23-44(47(28-40)69-10)72-54(66)55(8,31-58)32-59/h12-14,17-18,26,33,35-37,39-42,44-47,49-50,58-59,62,67H,15-16,19-25,27-32H2,1-11H3/b14-12+,17-13+,34-18+,38-26+/t33-,35-,36-,37-,39-,40+,41+,42+,44-,45+,46+,47-,49-,50+,56-/m1/s1 | | Synonyms: | Temsirolimus | | Definition date: | 2021-11-05 | | Last modified: | 2022-01-28 | | Release date: | 2022-02-02 | | Identifier: | (1R,2R,4S)-4-{(2R)-2-[(3S,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,30S,34aS)-9,27-dihydroxy-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-1,5,11,28,29-pentaoxo-1,4,5,6,9,10,11,12,13,14,21,22,23,24,25,26,27,28,29,31,32,33,34,34a-tetracosahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontin-3-yl]propyl}-2-methoxycyclohexyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate |
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 | | 7OB | | Name: | 4-oxidanylidene-1-(pyrimidin-5-ylmethyl)-3-[3-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-2-olate | | Formula: | C20 H13 F3 N4 O2 | | SMILES: | [O-]C1=C(C(=O)N2C=CC=CC2=[N+]1Cc3cncnc3)c4cccc(c4)C(F)(F)F | | InChi: | InChI=1S/C20H13F3N4O2/c21-20(22,23)15-5-3-4-14(8-15)17-18(28)26-7-2-1-6-16(26)27(19(17)29)11-13-9-24-12-25-10-13/h1-10,12H,11H2 | | Synonyms: | Triflumezopyrim | | Definition date: | 2021-08-10 | | Last modified: | 2022-01-28 | | Release date: | 2022-02-02 | | Identifier: | 4-oxidanylidene-1-(pyrimidin-5-ylmethyl)-3-[3-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-2-olate |
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