 | | WCQ | | Name: | (3~{E})-3-[[2-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]oxypropoxy]phenyl]methylidene]oxolan-2-one | | Formula: | C20 H24 N4 O4 | | SMILES: | CCc1nc(N)nc(N)c1OCCCOc2ccccc2C=C3CCOC3=O | | InChi: | InChI=1S/C20H24N4O4/c1-2-15-17(18(21)24-20(22)23-15)27-10-5-9-26-16-7-4-3-6-13(16)12-14-8-11-28-19(14)25/h3-4,6-7,12H,2,5,8-11H2,1H3,(H4,21,22,23,24)/b14-12+ | | Definition date: | 2023-09-28 | | Last modified: | 2024-09-06 | | Release date: | 2024-09-11 | | Identifier: | (3~{E})-3-[[2-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]oxypropoxy]phenyl]methylidene]oxolan-2-one |
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 | | XP3 | | Name: | (5~{R})-2-(hydroxymethyl)-3-[(~{E})-non-3-enyl]-5-oxidanyl-cyclohex-2-en-1-one | | Formula: | C16 H26 O3 | | SMILES: | CCCCCC=CCCC1=C(CO)C(=O)C[CH](O)C1 | | InChi: | InChI=1S/C16H26O3/c1-2-3-4-5-6-7-8-9-13-10-14(18)11-16(19)15(13)12-17/h6-7,14,17-18H,2-5,8-12H2,1H3 | | Definition date: | 2023-11-07 | | Last modified: | 2024-09-06 | | Release date: | 2024-09-11 | | Identifier: | (5~{R})-2-(hydroxymethyl)-3-[(~{E})-non-3-enyl]-5-oxidanyl-cyclohex-2-en-1-one |
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 | | Y9W | | Name: | 2-[(~{E})-4-[6-(methylamino)pyridin-3-yl]but-1-en-3-ynyl]-1,3-benzothiazol-6-ol | | Formula: | C17 H13 N3 O S | | SMILES: | CNc1ccc(cn1)C#CC=Cc2sc3cc(O)ccc3n2 | | InChi: | InChI=1S/C17H13N3OS/c1-18-16-9-6-12(11-19-16)4-2-3-5-17-20-14-8-7-13(21)10-15(14)22-17/h3,5-11,21H,1H3,(H,18,19)/b5-3+ | | Definition date: | 2023-11-28 | | Last modified: | 2024-09-06 | | Release date: | 2024-09-11 | | Identifier: | 2-[(~{E})-4-[6-(methylamino)pyridin-3-yl]but-1-en-3-ynyl]-1,3-benzothiazol-6-ol |
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 | | YA9 | | Name: | 4-azanyl-3-[(~{E})-[4-[4-[(~{E})-(1-azanyl-4-sulfo-naphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid | | Formula: | C32 H24 N6 O6 S2 | | SMILES: | Nc1c(cc(c2ccccc12)[S](O)(=O)=O)N=Nc3ccc(cc3)c4ccc(cc4)N=Nc5cc(c6ccccc6c5N)[S](O)(=O)=O | | InChi: | InChI=1S/C32H24N6O6S2/c33-31-25-7-3-1-5-23(25)29(45(39,40)41)17-27(31)37-35-21-13-9-19(10-14-21)20-11-15-22(16-12-20)36-38-28-18-30(46(42,43)44)24-6-2-4-8-26(24)32(28)34/h1-18H,33-34H2,(H,39,40,41)(H,42,43,44)/b37-35+,38-36+ | | Definition date: | 2023-11-28 | | Last modified: | 2024-09-06 | | Release date: | 2024-09-11 | | Identifier: | 4-azanyl-3-[(~{E})-[4-[4-[(~{E})-(1-azanyl-4-sulfo-naphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid |
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 | | A1AQW | | Name: | (E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)glycine | | Formula: | C10 H13 N2 O7 P | | SMILES: | Oc1c(/C=N/CC(=O)O)c(cnc1C)COP(=O)(O)O | | InChi: | InChI=1S/C10H13N2O7P/c1-6-10(15)8(3-11-4-9(13)14)7(2-12-6)5-19-20(16,17)18/h2-3,15H,4-5H2,1H3,(H,13,14)(H2,16,17,18)/b11-3+ | | Definition date: | 2024-05-07 | | Last modified: | 2024-08-23 | | Release date: | 2024-08-28 | | Identifier: | (E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)glycine |
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 | | A1AER | | Name: | 6-fluoro-3-[(E)-2-(1H-tetrazol-5-yl)ethenyl]-1H-indole | | Formula: | C11 H8 F N5 | | SMILES: | Fc1cc2[NH]cc(/C=C/c3nnn[NH]3)c2cc1 | | InChi: | InChI=1S/C11H8FN5/c12-8-2-3-9-7(6-13-10(9)5-8)1-4-11-14-16-17-15-11/h1-6,13H,(H,14,15,16,17) | | Definition date: | 2024-02-13 | | Last modified: | 2024-08-23 | | Release date: | 2024-08-28 | | Identifier: | 6-fluoro-3-[(E)-2-(1H-tetrazol-5-yl)ethenyl]-1H-indole |
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 | | A1LWB | | Name: | 4-farnesyl-3,5-dihydroxy-6-methylphthalide | | Formula: | C24 H32 O4 | | SMILES: | CC(C)=CCCC(C)=CCCC(C)=CCc1c(O)c(C)c2COC(=O)c2c1O | | InChi: | InChI=1S/C24H32O4/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-19-22(25)18(5)20-14-28-24(27)21(20)23(19)26/h8,10,12,25-26H,6-7,9,11,13-14H2,1-5H3 | | Synonyms: | 4-methyl-5,7-bis(oxidanyl)-6-[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienyl]-3~{H}-2-benzofuran-1-one | | Definition date: | 2024-01-15 | | Last modified: | 2024-08-23 | | Release date: | 2024-08-28 | | Identifier: | 4-methyl-5,7-bis(oxidanyl)-6-[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienyl]-3~{H}-2-benzofuran-1-one |
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 | | A1LWC | | Name: | 4-farnesyl-3,5-dihydroxy-6-methylphthalide-3C | | Formula: | C21 H26 O6 | | SMILES: | CC(CCC=C(C)CCC(O)=O)=CCc1c(O)c(C)c2COC(=O)c2c1O | | InChi: | InChI=1S/C21H26O6/c1-12(5-4-6-13(2)8-10-17(22)23)7-9-15-19(24)14(3)16-11-27-21(26)18(16)20(15)25/h6-7,24-25H,4-5,8-11H2,1-3H3,(H,22,23) | | Synonyms: | (4~{E},8~{E})-4,8-dimethyl-10-[7-methyl-4,6-bis(oxidanyl)-3-oxidanylidene-1~{H}-2-benzofuran-5-yl]deca-4,8-dienoic acid | | Definition date: | 2024-01-15 | | Last modified: | 2024-08-23 | | Release date: | 2024-08-28 | | Identifier: | (4~{E},8~{E})-4,8-dimethyl-10-[7-methyl-4,6-bis(oxidanyl)-3-oxidanylidene-1~{H}-2-benzofuran-5-yl]deca-4,8-dienoic acid |
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 | | A1LWD | | Name: | O-desmethyl mycophenolic acid | | Formula: | C16 H18 O6 | | SMILES: | CC(CCC(O)=O)=CCc1c(O)c(C)c2COC(=O)c2c1O | | InChi: | InChI=1S/C16H18O6/c1-8(4-6-12(17)18)3-5-10-14(19)9(2)11-7-22-16(21)13(11)15(10)20/h3,19-20H,4-7H2,1-2H3,(H,17,18) | | Synonyms: | (~{E})-4-methyl-6-[7-methyl-4,6-bis(oxidanyl)-3-oxidanylidene-1~{H}-2-benzofuran-5-yl]hex-4-enoic acid | | Definition date: | 2024-01-15 | | Last modified: | 2024-08-23 | | Release date: | 2024-08-28 | | Identifier: | (~{E})-4-methyl-6-[7-methyl-4,6-bis(oxidanyl)-3-oxidanylidene-1~{H}-2-benzofuran-5-yl]hex-4-enoic acid |
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 | | OP6 | | Name: | 6-[(~{E})-2-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]pyridin-1-ium-4-yl]ethenyl]-~{N},~{N}-dimethyl-naphthalen-2-amine | | Formula: | C26 H33 N2 O3 | | SMILES: | COCCOCCOCC[n+]1ccc(C=Cc2ccc3cc(ccc3c2)N(C)C)cc1 | | InChi: | InChI=1S/C26H33N2O3/c1-27(2)26-9-8-24-20-23(6-7-25(24)21-26)5-4-22-10-12-28(13-11-22)14-15-30-18-19-31-17-16-29-3/h4-13,20-21H,14-19H2,1-3H3/q+1 | | Definition date: | 2023-08-24 | | Last modified: | 2024-08-16 | | Release date: | 2024-08-21 | | Identifier: | 6-[(~{E})-2-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]pyridin-1-ium-4-yl]ethenyl]-~{N},~{N}-dimethyl-naphthalen-2-amine |
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 | | HXI | | Name: | (1R,3S,5Z)-4-methylidene-5-[(E)-3-[3-[7,7,7-tris(fluoranyl)-6-oxidanyl-6-(trifluoromethyl)hept-3-ynyl]phenyl]but-2-enylidene]cyclohexane-1,3-diol | | Formula: | C25 H26 F6 O3 | | SMILES: | CC(=CC=C1C[CH](O)C[CH](O)C1=C)c2cccc(CCC#CCC(O)(C(F)(F)F)C(F)(F)F)c2 | | InChi: | InChI=1S/C25H26F6O3/c1-16(10-11-20-14-21(32)15-22(33)17(20)2)19-9-6-8-18(13-19)7-4-3-5-12-23(34,24(26,27)28)25(29,30)31/h6,8-11,13,21-22,32-34H,2,4,7,12,14-15H2,1H3/b16-10+,20-11-/t21-,22+/m1/s1 | | Definition date: | 2024-07-31 | | Last modified: | 2024-08-16 | | Release date: | 2024-08-21 | | Identifier: | (1~{R},3~{S},5~{Z})-4-methylidene-5-[(~{E})-3-[3-[7,7,7-tris(fluoranyl)-6-oxidanyl-6-(trifluoromethyl)hept-3-ynyl]phenyl]but-2-enylidene]cyclohexane-1,3-diol |
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 | | PW6 | | Name: | (2E,5E,7Z,9E,11E,13E,15Z,17E,19Z,21E,23E)-24-methyl-25-oxohexacosa-2,5,7,9,11,13,15,17,19,21,23-undecaenoic acid | | Formula: | C27 H30 O3 | | SMILES: | CC(=O)C(C)=CC=CC=CC=CC=CC=CC=CC=CC=CC=CCC=CC(O)=O | | InChi: | InChI=1S/C27H30O3/c1-25(26(2)28)23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-27(29)30/h3-19,21-24H,20H2,1-2H3,(H,29,30)/b5-3+,6-4+,9-7-,10-8+,13-11+,14-12-,17-15-,18-16+,21-19+,24-22+,25-23+ | | Synonyms: | Dehydro laetiporic acid | | Definition date: | 2023-03-07 | | Last modified: | 2024-08-09 | | Release date: | 2024-08-14 | | Identifier: | (5~{E},7~{Z},9~{E},11~{E},13~{E},15~{Z},17~{E},19~{Z},21~{E},23~{E})-24-methyl-25-oxidanylidene-hexacosa-2,5,7,9,11,13,15,17,19,21,23-undecaenoic acid |
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 | | FT9 | | Name: | (1R,3S,5Z)-4-methylidene-5-[(E)-3-[3-[7,7,7-tris(fluoranyl)-6-oxidanyl-6-(trifluoromethyl)hept-3-ynyl]phenyl]pent-2-enylidene]cyclohexane-1,3-diol | | Formula: | C26 H28 F6 O3 | | SMILES: | CCC(=CC=C1C[CH](O)C[CH](O)C1=C)c2cccc(CCC#CCC(O)(C(F)(F)F)C(F)(F)F)c2 | | InChi: | InChI=1S/C26H28F6O3/c1-3-19(11-12-20-15-22(33)16-23(34)17(20)2)21-10-7-9-18(14-21)8-5-4-6-13-24(35,25(27,28)29)26(30,31)32/h7,9-12,14,22-23,33-35H,2-3,5,8,13,15-16H2,1H3/b19-11+,20-12-/t22-,23+/m1/s1 | | Definition date: | 2023-07-20 | | Last modified: | 2024-08-09 | | Release date: | 2024-08-14 | | Identifier: | (1~{R},3~{S},5~{Z})-4-methylidene-5-[(~{E})-3-[3-[7,7,7-tris(fluoranyl)-6-oxidanyl-6-(trifluoromethyl)hept-3-ynyl]phenyl]pent-2-enylidene]cyclohexane-1,3-diol |
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 | | FVB | | Name: | (1R,3S,5Z)-4-methylidene-5-[(E)-3-[3-[7,7,7-tris(fluoranyl)-6-oxidanyl-6-(trifluoromethyl)heptyl]phenyl]pent-2-enylidene]cyclohexane-1,3-diol | | Formula: | C26 H32 F6 O3 | | SMILES: | CCC(=CC=C1C[CH](O)C[CH](O)C1=C)c2cccc(CCCCCC(O)(C(F)(F)F)C(F)(F)F)c2 | | InChi: | InChI=1S/C26H32F6O3/c1-3-19(11-12-20-15-22(33)16-23(34)17(20)2)21-10-7-9-18(14-21)8-5-4-6-13-24(35,25(27,28)29)26(30,31)32/h7,9-12,14,22-23,33-35H,2-6,8,13,15-16H2,1H3/b19-11+,20-12-/t22-,23+/m1/s1 | | Definition date: | 2023-07-20 | | Last modified: | 2024-08-09 | | Release date: | 2024-08-14 | | Identifier: | (1~{R},3~{S},5~{Z})-4-methylidene-5-[(~{E})-3-[3-[7,7,7-tris(fluoranyl)-6-oxidanyl-6-(trifluoromethyl)heptyl]phenyl]pent-2-enylidene]cyclohexane-1,3-diol |
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 | | Y73 | | Name: | N-[(2R,3R,4E)-1,3-dihydroxyoctadec-4-en-2-yl]tetracosanamide | | Formula: | C42 H81 N O3 | | SMILES: | O=C(NC(CO)C(O)C=CCCCCCCCCCCCCC)CCCCCCCCCCCCC/C=CCCCCCCCC | | InChi: | InChI=1S/C42H81NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(46)43-40(39-44)41(45)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h17-18,35,37,40-41,44-45H,3-16,19-34,36,38-39H2,1-2H3,(H,43,46)/b18-17?,37-35+/t40-,41-/m1/s1 | | Definition date: | 2023-06-12 | | Last modified: | 2024-08-02 | | Release date: | 2024-08-07 | | Identifier: | (15Z)-N-[(2R,3R,4E)-1,3-dihydroxyoctadec-4-en-2-yl]tetracos-15-enamide |
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 | | Y9K | | Name: | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4S)-2,3,4-trihydroxy-5-[(1R,3S,3aS,13R)-1-hydroxy-10,11-dimethyl-4,6-dioxo-3-([1~1~,2~1~:2~3~,3~1~-terphenyl]-1~4~-yl)-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]pentyl dihydrogen diphosphate (non-preferred name) | | Formula: | C48 H51 N9 O16 P2 | | SMILES: | Cc1cc2c(cc1C)N1C(O)CC(c3ccc(cc3)c3cccc(c3)c3ccccc3)C11C(=O)NC(=O)N=C1N2CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O | | InChi: | InChI=1S/C48H51N9O16P2/c1-24-15-32-33(16-25(24)2)57-37(60)18-31(28-13-11-27(12-14-28)30-10-6-9-29(17-30)26-7-4-3-5-8-26)48(57)45(53-47(65)54-46(48)64)55(32)19-34(58)39(61)35(59)20-70-74(66,67)73-75(68,69)71-21-36-40(62)41(63)44(72-36)56-23-52-38-42(49)50-22-51-43(38)56/h3-17,22-23,31,34-37,39-41,44,58-63H,18-21H2,1-2H3,(H,66,67)(H,68,69)(H2,49,50,51)(H,54,64,65)/t31-,34-,35+,36+,37+,39-,40+,41+,44+,48-/m0/s1 | | Definition date: | 2023-01-18 | | Last modified: | 2024-08-02 | | Release date: | 2024-08-07 | | Identifier: | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4S)-2,3,4-trihydroxy-5-[(1R,3S,3aS,13R)-1-hydroxy-10,11-dimethyl-4,6-dioxo-3-([1~1~,2~1~:2~3~,3~1~-terphenyl]-1~4~-yl)-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]pentyl dihydrogen diphosphate (non-preferred name) |
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 | | YAF | | Name: | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4S)-5-[(1R,3S,3aS,13R)-3-[3-(dimethylcarbamoyl)phenyl]-1-hydroxy-10,11-dimethyl-4,6-dioxo-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name) | | Formula: | C39 H48 N10 O17 P2 | | SMILES: | CN(C)C(=O)c1cccc(c1)C1CC(O)N2c3cc(C)c(C)cc3N(CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC3OC(n4cnc5c(N)ncnc54)C(O)C3O)C3=NC(=O)NC(=O)C123 | | InChi: | InChI=1S/C39H48N10O17P2/c1-17-8-22-23(9-18(17)2)49-27(52)11-21(19-6-5-7-20(10-19)34(56)46(3)4)39(49)36(44-38(58)45-37(39)57)47(22)12-24(50)29(53)25(51)13-63-67(59,60)66-68(61,62)64-14-26-30(54)31(55)35(65-26)48-16-43-28-32(40)41-15-42-33(28)48/h5-10,15-16,21,24-27,29-31,35,50-55H,11-14H2,1-4H3,(H,59,60)(H,61,62)(H2,40,41,42)(H,45,57,58)/t21-,24-,25+,26+,27+,29-,30+,31+,35+,39-/m0/s1 | | Definition date: | 2023-01-19 | | Last modified: | 2024-08-02 | | Release date: | 2024-08-07 | | Identifier: | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4S)-5-[(1R,3S,3aS,13R)-3-[3-(dimethylcarbamoyl)phenyl]-1-hydroxy-10,11-dimethyl-4,6-dioxo-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name) |
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 | | YAO | | Name: | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4S)-5-[(1R,3S,3aS,13R)-3-(3-benzamidophenyl)-1-hydroxy-10,11-dimethyl-4,6-dioxo-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name) | | Formula: | C43 H48 N10 O17 P2 | | SMILES: | O=C(Nc1cccc(c1)C1CC(O)N2c3cc(C)c(C)cc3N(CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC3OC(n4cnc5c(N)ncnc54)C(O)C3O)C3=NC(=O)NC(=O)C123)c1ccccc1 | | InChi: | InChI=1S/C43H48N10O17P2/c1-20-11-26-27(12-21(20)2)53-31(56)14-25(23-9-6-10-24(13-23)48-38(60)22-7-4-3-5-8-22)43(53)40(49-42(62)50-41(43)61)51(26)15-28(54)33(57)29(55)16-67-71(63,64)70-72(65,66)68-17-30-34(58)35(59)39(69-30)52-19-47-32-36(44)45-18-46-37(32)52/h3-13,18-19,25,28-31,33-35,39,54-59H,14-17H2,1-2H3,(H,48,60)(H,63,64)(H,65,66)(H2,44,45,46)(H,50,61,62)/t25-,28-,29+,30+,31+,33-,34+,35+,39+,43-/m0/s1 | | Definition date: | 2023-01-20 | | Last modified: | 2024-08-02 | | Release date: | 2024-08-07 | | Identifier: | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4S)-5-[(1R,3S,3aS,13R)-3-(3-benzamidophenyl)-1-hydroxy-10,11-dimethyl-4,6-dioxo-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name) |
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 | | FUW | | Name: | (1~{R},3~{S},5~{Z})-4-methylidene-5-[(~{E})-3-[3-(6-methyl-6-oxidanyl-hept-3-ynyl)phenyl]pent-2-enylidene]cyclohexane-1,3-diol | | Formula: | C26 H34 O3 | | SMILES: | CCC(=CC=C1C[CH](O)C[CH](O)C1=C)c2cccc(CCC#CCC(C)(C)O)c2 | | InChi: | InChI=1S/C26H34O3/c1-5-21(13-14-22-17-24(27)18-25(28)19(22)2)23-12-9-11-20(16-23)10-7-6-8-15-26(3,4)29/h9,11-14,16,24-25,27-29H,2,5,7,10,15,17-18H2,1,3-4H3/b21-13+,22-14-/t24-,25-/m0/s1 | | Definition date: | 2023-07-20 | | Last modified: | 2024-08-02 | | Release date: | 2024-08-07 | | Identifier: | (1~{R},3~{S},5~{Z})-4-methylidene-5-[(~{E})-3-[3-(6-methyl-6-oxidanyl-hept-3-ynyl)phenyl]pent-2-enylidene]cyclohexane-1,3-diol |
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 | | A1ADF | | Name: | 4-{(E)-[4-(dimethylamino)phenyl]diazenyl}benzoic acid | | Formula: | C15 H15 N3 O2 | | SMILES: | CN(C)c1ccc(/N=N/c2ccc(cc2)C(=O)O)cc1 | | InChi: | InChI=1S/C15H15N3O2/c1-18(2)14-9-7-13(8-10-14)17-16-12-5-3-11(4-6-12)15(19)20/h3-10H,1-2H3,(H,19,20)/b17-16+ | | Definition date: | 2024-01-21 | | Last modified: | 2024-08-02 | | Release date: | 2024-08-07 | | Identifier: | 4-{(E)-[4-(dimethylamino)phenyl]diazenyl}benzoic acid |
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 | | A1AEZ | | Name: | 1-cyclopropyl-7-[(4-{[3-({(3aR,4R,7R,8S,9S,10R,11R,13R,14E,15S,15aR)-10-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-4-ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-14-[({3-[5-(methylcarbamoyl)pyridin-3-yl]prop-2-yn-1-yl}oxy)imino]-2,6-dioxododecahydro-2H,4H-[1,3]dioxolo[4,5-c]oxacyclotetradecin-8-yl}oxy)-3-oxopropyl]amino}butyl)amino]-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid (non-preferred name) | | Formula: | C61 H84 F N7 O16 | | SMILES: | O=C(O)C1=CN(C2CC2)c2cc(NCCCCNCCC(=O)OC3C(C)C(=O)OC(CC)C4(C)OC(=O)OC4C(C)C(=NOCC#Cc4cc(cnc4)C(=O)NC)C(C)CC(C)(OC)C(OC4OC(C)CC(N(C)C)C4O)C3C)c(F)cc2C1=O | | InChi: | InChI=1S/C61H84FN7O16/c1-13-47-61(8)54(84-59(77)85-61)35(4)49(67-79-24-16-17-38-26-39(31-65-30-38)55(73)63-9)33(2)29-60(7,78-12)53(83-58-51(72)46(68(10)11)25-34(3)80-58)36(5)52(37(6)57(76)81-47)82-48(70)20-23-64-21-14-15-22-66-44-28-45-41(27-43(44)62)50(71)42(56(74)75)32-69(45)40-18-19-40/h26-28,30-37,40,46-47,51-54,58,64,66,72H,13-15,18-25,29H2,1-12H3,(H,63,73)(H,74,75)/b67-49+/t33-,34-,35+,36+,37-,46+,47-,51-,52+,53-,54-,58+,60-,61-/m1/s1 | | Synonyms: | macrolone MCX-66 | | Definition date: | 2024-02-16 | | Last modified: | 2024-08-02 | | Release date: | 2024-08-07 | | Identifier: | 1-cyclopropyl-7-[(4-{[3-({(3aR,4R,7R,8S,9S,10R,11R,13R,14E,15S,15aR)-10-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-4-ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-14-[({3-[5-(methylcarbamoyl)pyridin-3-yl]prop-2-yn-1-yl}oxy)imino]-2,6-dioxododecahydro-2H,4H-[1,3]dioxolo[4,5-c]oxacyclotetradecin-8-yl}oxy)-3-oxopropyl]amino}butyl)amino]-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid (non-preferred name) |
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 | | AXI | | Name: | AXITINIB | | Formula: | C22 H18 N4 O S | | SMILES: | O=C(NC)c4ccccc4Sc2ccc3c(C=Cc1ncccc1)nnc3c2 | | InChi: | InChI=1S/C22H18N4OS/c1-23-22(27)18-7-2-3-8-21(18)28-16-10-11-17-19(25-26-20(17)14-16)12-9-15-6-4-5-13-24-15/h2-14H,1H3,(H,23,27)(H,25,26)/b12-9+ | | Synonyms: | N-METHYL-2-(3-((E)-2-PYRIDIN-2-YL-VINYL)-1H-INDAZOL-6-YLSULFANYL)-BENZAMIDE | | Definition date: | 2012-01-24 | | Last modified: | 2024-07-30 | | Release date: | 2012-09-21 | | Identifier: | N-methyl-2-({3-[(E)-2-pyridin-2-ylethenyl]-2H-indazol-6-yl}sulfanyl)benzamide |
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 | | I7G | | Name: | ~{S}-(2-acetamidoethyl) (~{E})-oct-2-enethioate | | Formula: | C12 H21 N O2 S | | SMILES: | CCCCCC=CC(=O)SCCNC(C)=O | | InChi: | InChI=1S/C12H21NO2S/c1-3-4-5-6-7-8-12(15)16-10-9-13-11(2)14/h7-8H,3-6,9-10H2,1-2H3,(H,13,14)/b8-7+ | | Synonyms: | S-2-acetamidoethyl (e)-oct-2-enethioate | | Definition date: | 2023-07-26 | | Last modified: | 2024-07-19 | | Release date: | 2024-07-24 | | Identifier: | ~{S}-(2-acetamidoethyl) (~{E})-oct-2-enethioate |
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 | | XTE | | Name: | E-CFCP-triphosphate | | Formula: | C13 H16 F N6 O12 P3 | | SMILES: | NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](O)[C](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)(C#N)C3=CF | | InChi: | InChI=1S/C13H16FN6O12P3/c14-2-6-7(20-5-17-9-10(20)18-12(16)19-11(9)22)1-8(21)13(6,3-15)4-30-34(26,27)32-35(28,29)31-33(23,24)25/h2,5,7-8,21H,1,4H2,(H,26,27)(H,28,29)(H2,23,24,25)(H3,16,18,19,22)/b6-2-/t7-,8-,13-/m0/s1 | | Synonyms: | [[(1~{S},2~{E},3~{S},5~{S})-3-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-1-cyano-2-(fluoranylmethylidene)-5-oxidanyl-cyclopentyl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate | | Definition date: | 2023-11-10 | | Last modified: | 2024-07-12 | | Release date: | 2024-07-17 | | Identifier: | [[(1~{S},2~{E},3~{S},5~{S})-3-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-1-cyano-2-(fluoranylmethylidene)-5-oxidanyl-cyclopentyl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate |
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 | | A1APV | | Name: | Naloxone | | Formula: | C19 H21 N O4 | | SMILES: | O=C1CCC2(O)C3Cc4ccc(O)c5OC1C2(CCN3CC=C)c54 | | InChi: | InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/t14-,17+,18+,19-/m1/s1 | | Synonyms: | 3,14-dihydroxy-17-(prop-2-en-1-yl)-5alpha-4,5-epoxymorphinan-6-one | | Definition date: | 2024-04-26 | | Last modified: | 2024-07-12 | | Release date: | 2024-07-17 | | Identifier: | 3,14-dihydroxy-17-(prop-2-en-1-yl)-5alpha-4,5-epoxymorphinan-6-one |
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