 | | QW2 | | Name: | (4~{S})-2-oxidanylidene-4-propyl-pentanedioic acid | | Formula: | C8 H12 O5 | | SMILES: | CCC[CH](CC(=O)C(O)=O)C(O)=O | | InChi: | InChI=1S/C8H12O5/c1-2-3-5(7(10)11)4-6(9)8(12)13/h5H,2-4H2,1H3,(H,10,11)(H,12,13)/t5-/m0/s1 | | Definition date: | 2020-08-14 | | Last modified: | 2021-08-20 | | Release date: | 2021-08-25 | | Identifier: | (4~{S})-2-oxidanylidene-4-propyl-pentanedioic acid |
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 | | QWT | | Name: | 1-cycloheptyl-3-(4-methoxy-3-{4-[4-(1H-1,2,3,4-tetrazol-5-yl)phenoxy]butoxy}phenyl)-4,4-dimethyl-4,5-dihydro-1H-pyrazol-5-one | | Formula: | C30 H38 N6 O4 | | SMILES: | COc1ccc(cc1OCCCCOc2ccc(cc2)c3[nH]nnn3)C4=NN(C5CCCCCC5)C(=O)C4(C)C | | InChi: | InChI=1S/C30H38N6O4/c1-30(2)27(33-36(29(30)37)23-10-6-4-5-7-11-23)22-14-17-25(38-3)26(20-22)40-19-9-8-18-39-24-15-12-21(13-16-24)28-31-34-35-32-28/h12-17,20,23H,4-11,18-19H2,1-3H3,(H,31,32,34,35) | | Synonyms: | 2-cycloheptyl-5-[4-methoxy-3-[4-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4,4-dimethyl-pyrazol-3-one | | Definition date: | 2020-08-17 | | Last modified: | 2021-08-20 | | Release date: | 2021-08-25 | | Identifier: | 2-cycloheptyl-5-[4-methoxy-3-[4-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4,4-dimethyl-pyrazol-3-one |
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 | | QWZ | | Name: | 1-cycloheptyl-3-{4-methoxy-3-[2-(4-methoxyphenyl)ethoxy]phenyl}-4,4-dimethyl-4,5-dihydro-1H-pyrazol-5-one | | Formula: | C28 H36 N2 O4 | | SMILES: | COc1ccc(CCOc2cc(ccc2OC)C3=NN(C4CCCCCC4)C(=O)C3(C)C)cc1 | | InChi: | InChI=1S/C28H36N2O4/c1-28(2)26(29-30(27(28)31)22-9-7-5-6-8-10-22)21-13-16-24(33-4)25(19-21)34-18-17-20-11-14-23(32-3)15-12-20/h11-16,19,22H,5-10,17-18H2,1-4H3 | | Synonyms: | 2-cycloheptyl-5-[4-methoxy-3-[2-(4-methoxyphenyl)ethoxy]phenyl]-4,4-dimethyl-pyrazol-3-one | | Definition date: | 2020-08-17 | | Last modified: | 2021-08-20 | | Release date: | 2021-08-25 | | Identifier: | 2-cycloheptyl-5-[4-methoxy-3-[2-(4-methoxyphenyl)ethoxy]phenyl]-4,4-dimethyl-pyrazol-3-one |
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 | | ROQ | | Name: | (3~{S})-3-methyl-2-oxidanylidene-pentanedioic acid | | Formula: | C6 H8 O5 | | SMILES: | C[CH](CC(O)=O)C(=O)C(O)=O | | InChi: | InChI=1S/C6H8O5/c1-3(2-4(7)8)5(9)6(10)11/h3H,2H2,1H3,(H,7,8)(H,10,11)/t3-/m0/s1 | | Definition date: | 2020-10-14 | | Last modified: | 2021-08-20 | | Release date: | 2021-08-25 | | Identifier: | (3~{S})-3-methyl-2-oxidanylidene-pentanedioic acid |
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 | | 07F | | Name: | 5-benzyl-2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4(3H)-one | | Formula: | C26 H23 F N2 O2 | | SMILES: | Fc1cccc(C2=NC(C)=C(Cc3ccccc3)C(=O)N2CCc2ccccc2)c1O | | InChi: | InChI=1S/C26H23FN2O2/c1-18-22(17-20-11-6-3-7-12-20)26(31)29(16-15-19-9-4-2-5-10-19)25(28-18)21-13-8-14-23(27)24(21)30/h2-14,30H,15-17H2,1H3 | | Definition date: | 2021-06-04 | | Last modified: | 2021-08-20 | | Release date: | 2021-08-25 | | Identifier: | 5-benzyl-2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4(3H)-one |
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 | | 2IO | | Name: | (3S,6S)-3,6-bis(2-methylpropyl)piperazine-2,5-dione | | Formula: | C12 H22 N2 O2 | | SMILES: | CC(C)C[CH]1NC(=O)[CH](CC(C)C)NC1=O | | InChi: | InChI=1S/C12H22N2O2/c1-7(2)5-9-11(15)14-10(6-8(3)4)12(16)13-9/h7-10H,5-6H2,1-4H3,(H,13,16)(H,14,15)/t9-,10-/m0/s1 | | Synonyms: | cyclo(L-Leu-L-Leu) | | Definition date: | 2021-06-17 | | Last modified: | 2021-08-20 | | Release date: | 2021-08-25 | | Identifier: | (3~{S},6~{S})-3,6-bis(2-methylpropyl)piperazine-2,5-dione |
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 | | TU2 | | Name: | [3-fluoro-6-(3-hydroxy-4-methylphenyl)pyridin-2-yl](3,4,5-trimethoxyphenyl)methanone | | Formula: | C22 H20 F N O5 | | SMILES: | C(=O)(c1cc(c(c(c1)OC)OC)OC)c2c(ccc(n2)c3cc(c(cc3)C)O)F | | InChi: | InChI=1S/C22H20FNO5/c1-12-5-6-13(9-17(12)25)16-8-7-15(23)20(24-16)21(26)14-10-18(27-2)22(29-4)19(11-14)28-3/h5-11,25H,1-4H3 | | Definition date: | 2020-06-17 | | Last modified: | 2021-08-20 | | Release date: | 2021-08-25 | | Identifier: | [3-fluoro-6-(3-hydroxy-4-methylphenyl)pyridin-2-yl](3,4,5-trimethoxyphenyl)methanone |
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 | | TU3 | | Name: | [6-(3-hydroxy-4-methylphenyl)pyrazin-2-yl](3,4,5-trimethoxyphenyl)methanone | | Formula: | C21 H20 N2 O5 | | SMILES: | C(=O)(c1cc(c(c(c1)OC)OC)OC)c2cncc(n2)c3cc(c(cc3)C)O | | InChi: | InChI=1S/C21H20N2O5/c1-12-5-6-13(7-17(12)24)15-10-22-11-16(23-15)20(25)14-8-18(26-2)21(28-4)19(9-14)27-3/h5-11,24H,1-4H3 | | Definition date: | 2020-06-17 | | Last modified: | 2021-08-20 | | Release date: | 2021-08-25 | | Identifier: | [6-(3-hydroxy-4-methylphenyl)pyrazin-2-yl](3,4,5-trimethoxyphenyl)methanone |
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 | | TWW | | Name: | (2~{S},4~{R})-2-ethoxycarbonyl-2-(sulfanylmethyl)-1,3-thiazolidine-4-carboxylic acid | | Formula: | C8 H13 N O4 S2 | | SMILES: | CCOC(=O)[C]1(CS)N[CH](CS1)C(O)=O | | InChi: | InChI=1S/C8H13NO4S2/c1-2-13-7(12)8(4-14)9-5(3-15-8)6(10)11/h5,9,14H,2-4H2,1H3,(H,10,11)/t5-,8+/m0/s1 | | Definition date: | 2021-01-14 | | Last modified: | 2021-08-20 | | Release date: | 2021-08-25 | | Identifier: | (2~{S},4~{R})-2-ethoxycarbonyl-2-(sulfanylmethyl)-1,3-thiazolidine-4-carboxylic acid |
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 | | UPB | | Name: | 3-[5-[(~{Z})-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-2-[(~{Z})-[5-[(~{Z})-[(4~{R})-3-ethyl-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-pyrrol-2-ylidene]methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid | | Formula: | C33 H36 N4 O6 | | SMILES: | CC=C1[CH](C)C(=O)NC1=CC2=NC(=Cc3[nH]c(C=C4NC(=O)C(=C4C)C=C)c(C)c3CCC(O)=O)C(=C2C)CCC(O)=O | | InChi: | InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,19,34H,2,9-12H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b20-7-,26-13-,27-14-,29-15-/t19-/m1/s1 | | Definition date: | 2021-03-16 | | Last modified: | 2021-08-20 | | Release date: | 2021-08-25 | | Identifier: | 3-[5-[(~{Z})-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-2-[(~{Z})-[5-[(~{Z})-[(3~{Z},4~{R})-3-ethylidene-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-pyrrol-2-ylidene]methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid |
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 | | UYC | | Name: | 3-[2-[(~{Z})-[5-[(~{Z})-[(4~{R})-3-ethylidene-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-pyrrol-2-ylidene]methyl]-5-[(~{Z})-(4-ethyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid | | Formula: | C33 H38 N4 O6 | | SMILES: | CCC1=C(C)C(NC1=O)=Cc2[nH]c(C=C3N=C(C=C4NC(=O)[CH](C)C4=CC)C(=C3CCC(O)=O)C)c(CCC(O)=O)c2C | | InChi: | InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7,13-15,19,34H,8-12H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b20-7-,26-13-,27-14-,29-15-/t19-/m1/s1 | | Definition date: | 2021-02-18 | | Last modified: | 2021-08-20 | | Release date: | 2021-08-25 | | Identifier: | 3-[2-[(~{Z})-[5-[(~{Z})-[(4~{R})-3-ethylidene-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-pyrrol-2-ylidene]methyl]-5-[(~{Z})-(4-ethyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid |
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 | | V7W | | Name: | (2S,4R)-2-(thiophen-2-yl)thiazolidine-4-carboxylic acid | | Formula: | C8 H9 N O2 S2 | | SMILES: | OC(=O)[CH]1CS[CH](N1)c2sccc2 | | InChi: | InChI=1S/C8H9NO2S2/c10-8(11)5-4-13-7(9-5)6-2-1-3-12-6/h1-3,5,7,9H,4H2,(H,10,11)/t5-,7-/m0/s1 | | Definition date: | 2021-04-26 | | Last modified: | 2021-08-20 | | Release date: | 2021-08-25 | | Identifier: | (2~{S},4~{R})-2-thiophen-2-yl-1,3-thiazolidine-4-carboxylic acid |
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 | | VCV | | Name: | N-(6-{5-[(azetidin-3-yl)amino]-1-methyl-6-oxo-1,6-dihydropyridin-3-yl}-1-[1,1-di(pyridin-2-yl)ethyl]-1H-indol-4-yl)ethanesulfonamide | | Formula: | C31 H33 N7 O3 S | | SMILES: | c1(NS(CC)(=O)=O)cc(cc2c1ccn2C(c3ncccc3)(c4ccccn4)C)C5=CN(C(C(=C5)NC6CNC6)=O)C | | InChi: | InChI=1S/C31H33N7O3S/c1-4-42(40,41)36-25-15-21(22-16-26(30(39)37(3)20-22)35-23-18-32-19-23)17-27-24(25)11-14-38(27)31(2,28-9-5-7-12-33-28)29-10-6-8-13-34-29/h5-17,20,23,32,35-36H,4,18-19H2,1-3H3 | | Definition date: | 2020-07-30 | | Last modified: | 2021-08-20 | | Release date: | 2021-08-25 | | Identifier: | N-(6-{5-[(azetidin-3-yl)amino]-1-methyl-6-oxo-1,6-dihydropyridin-3-yl}-1-[1,1-di(pyridin-2-yl)ethyl]-1H-indol-4-yl)ethanesulfonamide |
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 | | VJM | | Name: | 4-(4-{1-[(R)-amino(hydroxy)methyl-lambda~4~-sulfanyl]cyclopropyl}-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridine | | Formula: | C20 H26 N6 O2 S | | SMILES: | CC1COCCN1c5cc(C2(S(C)(N)O)CC2)nc(c3ccnc4c3ccn4)n5 | | InChi: | InChI=1S/C20H26N6O2S/c1-13-12-28-10-9-26(13)17-11-16(20(5-6-20)29(2,21)27)24-19(25-17)15-4-8-23-18-14(15)3-7-22-18/h3-4,7-8,11,13,27H,5-6,9-10,12,21H2,1-2H3,(H,22,23)/t13-/m1/s1 | | Definition date: | 2020-08-17 | | Last modified: | 2021-08-20 | | Release date: | 2021-08-25 | | Identifier: | 4-(4-{1-[(R)-amino(hydroxy)methyl-lambda~4~-sulfanyl]cyclopropyl}-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridine |
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 | | VK1 | | Name: | 1-{6-[(3R)-3-methylmorpholin-4-yl]-2-(methylsulfanyl)pyrimidin-4-yl}cyclopropane-1-sulfonimidoamide | | Formula: | C13 H21 N5 O2 S2 | | SMILES: | C1(N(CCOC1)c3cc(C2(CC2)S(N)(=N)=O)nc(n3)SC)C | | InChi: | InChI=1S/C13H21N5O2S2/c1-9-8-20-6-5-18(9)11-7-10(16-12(17-11)21-2)13(3-4-13)22(14,15)19/h7,9H,3-6,8H2,1-2H3,(H3,14,15,19)/t9-/m1/s1 | | Definition date: | 2020-08-18 | | Last modified: | 2021-08-20 | | Release date: | 2021-08-25 | | Identifier: | 1-{6-[(3R)-3-methylmorpholin-4-yl]-2-(methylsulfanyl)pyrimidin-4-yl}cyclopropane-1-sulfonimidoamide |
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 | | GFO | | Name: | 2-(4-tert-butylphenyl)-5-[(quinolin-2-ylamino)methyl]-6H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one | | Formula: | C25 H24 N6 O | | SMILES: | CC(C)(C)c1ccc(cc1)c2nn3C(=O)CC(=Nc3n2)CNc4ccc5ccccc5n4 | | InChi: | InChI=1S/C25H24N6O/c1-25(2,3)18-11-8-17(9-12-18)23-29-24-27-19(14-22(32)31(24)30-23)15-26-21-13-10-16-6-4-5-7-20(16)28-21/h4-13H,14-15H2,1-3H3,(H,26,28) | | Definition date: | 2020-08-26 | | Last modified: | 2021-08-13 | | Release date: | 2021-08-18 | | Identifier: | 2-(4-~{tert}-butylphenyl)-5-[(quinolin-2-ylamino)methyl]-6~{H}-[1,2,4]triazolo[1,5-a]pyrimidin-7-one |
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 | | 1L0 | | Name: | 4-azanyl-~{N}-[[2,4-bis(fluoranyl)phenyl]methyl]-6-[3-(dimethylamino)-3-oxidanylidene-propyl]-1-oxidanyl-2-oxidanylidene-1,8-naphthyridine-3-carboxamide | | Formula: | C21 H21 F2 N5 O4 | | SMILES: | CN(C)C(=O)CCc1cnc2N(O)C(=O)C(=C(N)c2c1)C(=O)NCc3ccc(F)cc3F | | InChi: | InChI=1S/C21H21F2N5O4/c1-27(2)16(29)6-3-11-7-14-18(24)17(21(31)28(32)19(14)25-9-11)20(30)26-10-12-4-5-13(22)8-15(12)23/h4-5,7-9,32H,3,6,10,24H2,1-2H3,(H,26,30) | | Definition date: | 2021-06-14 | | Last modified: | 2021-08-13 | | Release date: | 2021-08-18 | | Identifier: | 4-azanyl-~{N}-[[2,4-bis(fluoranyl)phenyl]methyl]-6-[3-(dimethylamino)-3-oxidanylidene-propyl]-1-oxidanyl-2-oxidanylidene-1,8-naphthyridine-3-carboxamide |
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 | | IC6 | | Name: | (2S)-2-(6-imidazol-1-ylhexanoylamino)-3-phenyl-propanoic acid | | Formula: | C18 H23 N3 O3 | | SMILES: | OC(=O)[CH](Cc1ccccc1)NC(=O)CCCCCn2ccnc2 | | InChi: | InChI=1S/C18H23N3O3/c22-17(9-5-2-6-11-21-12-10-19-14-21)20-16(18(23)24)13-15-7-3-1-4-8-15/h1,3-4,7-8,10,12,14,16H,2,5-6,9,11,13H2,(H,20,22)(H,23,24)/t16-/m0/s1 | | Definition date: | 2021-04-01 | | Last modified: | 2021-08-13 | | Release date: | 2021-08-18 | | Identifier: | (2~{S})-2-(6-imidazol-1-ylhexanoylamino)-3-phenyl-propanoic acid |
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 | | 76F | | Name: | (7E,21R,24S)-27-amino-24-hydroxy-18,24-dioxo-19,23,25-trioxa-24lambda~5~-phosphaheptacos-7-en-21-yl (9Z,12E)-octadeca-9,12-dienoate | | Formula: | C41 H76 N O8 P | | SMILES: | NCCOP(O)(=O)OCC(COC(=O)CCCCCCCCCC=CCCCCCC)OC(=O)CCCCCCC/C=CCC=CCCCCC | | InChi: | InChI=1S/C41H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12-15,18,20,39H,3-11,16-17,19,21-38,42H2,1-2H3,(H,45,46)/b14-12?,15-13+,20-18?/t39-/m1/s1 | | Synonyms: | DOPE | | Definition date: | 2021-08-11 | | Last modified: | 2021-08-13 | | Release date: | 2021-08-18 | | Identifier: | (7E,21R,24S)-27-amino-24-hydroxy-18,24-dioxo-19,23,25-trioxa-24lambda~5~-phosphaheptacos-7-en-21-yl (9Z,12E)-octadeca-9,12-dienoate |
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 | | HOF | | Name: | methyl 4-[[(1S,6S)-6-(dimethylcarbamoyl)cyclohex-2-en-1-yl]carbamoyloxymethyl]benzoate | | Formula: | C19 H24 N2 O5 | | SMILES: | COC(=O)c1ccc(COC(=O)N[CH]2C=CCC[CH]2C(=O)N(C)C)cc1 | | InChi: | InChI=1S/C19H24N2O5/c1-21(2)17(22)15-6-4-5-7-16(15)20-19(24)26-12-13-8-10-14(11-9-13)18(23)25-3/h5,7-11,15-16H,4,6,12H2,1-3H3,(H,20,24)/t15-,16-/m0/s1 | | Definition date: | 2021-01-25 | | Last modified: | 2021-08-13 | | Release date: | 2021-08-18 | | Identifier: | methyl 4-[[(1~{S},6~{S})-6-(dimethylcarbamoyl)cyclohex-2-en-1-yl]carbamoyloxymethyl]benzoate |
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 | | HV6 | | Name: | (Z)-4,4,5,5,5-pentakis(fluoranyl)-1-(4-methoxy-2-oxidanyl-phenyl)-3-oxidanyl-pent-2-en-1-one | | Formula: | C12 H9 F5 O4 | | SMILES: | COc1ccc(c(O)c1)C(=O)C=C(O)C(F)(F)C(F)(F)F | | InChi: | InChI=1S/C12H9F5O4/c1-21-6-2-3-7(8(18)4-6)9(19)5-10(20)11(13,14)12(15,16)17/h2-5,18,20H,1H3/b10-5- | | Definition date: | 2021-02-05 | | Last modified: | 2021-08-13 | | Release date: | 2021-08-18 | | Identifier: | (~{Z})-4,4,5,5,5-pentakis(fluoranyl)-1-(4-methoxy-2-oxidanyl-phenyl)-3-oxidanyl-pent-2-en-1-one |
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 | | 7OK | | Name: | N-hydroxycytidine 5'-(dihydrogen phosphate) tautomer | | Formula: | C9 H14 N3 O9 P | | SMILES: | ON=C1NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O | | InChi: | InChI=1S/C9H14N3O9P/c13-6-4(3-20-22(17,18)19)21-8(7(6)14)12-2-1-5(11-16)10-9(12)15/h1-2,4,6-8,13-14,16H,3H2,(H,10,11,15)(H2,17,18,19)/t4-,6-,7-,8-/m1/s1 | | Synonyms: | [(2R,3S,4R,5R)-5-[(4E)-4-hydroxyimino-2-oxidanylidene-pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate | | Definition date: | 2021-08-11 | | Last modified: | 2021-08-13 | | Release date: | 2021-08-18 | | Identifier: | [(2~{R},3~{S},4~{R},5~{R})-5-[(4~{E})-4-hydroxyimino-2-oxidanylidene-pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate |
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 | | QTZ | | Name: | mycinamicin II | | Formula: | C37 H61 N O13 | | SMILES: | CC[CH]1OC(=O)C=C[CH](C)[CH](O[CH]2O[CH](C)C[CH]([CH]2O)N(C)C)[CH](C)C[CH](C)C(=O)C=C[CH]3O[CH]3[C]1(O)CO[CH]4O[CH](C)[CH](O)[CH](OC)[CH]4OC | | InChi: | InChI=1S/C37H61NO13/c1-11-27-37(43,18-46-36-33(45-10)32(44-9)29(41)23(6)48-36)34-26(49-34)14-13-25(39)20(3)16-21(4)31(19(2)12-15-28(40)50-27)51-35-30(42)24(38(7)8)17-22(5)47-35/h12-15,19-24,26-27,29-36,41-43H,11,16-18H2,1-10H3/b14-13+,15-12+/t19-,20+,21-,22+,23+,24-,26+,27+,29+,30+,31+,32+,33+,34-,35-,36+,37-/m0/s1 | | Synonyms: | (1~{S},2~{S},3~{R},6~{E},8~{S},9~{S},10~{S},12~{R},14~{E},16~{R})-2-[[(2~{R},3~{R},4~{R},5~{R},6~{R})-3,4-dimethoxy-6-methyl-5-oxidanyl-oxan-2-yl]oxymethyl]-9-[(2~{S},3~{R},4~{S},6~{R})-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-3-ethyl-8,10,12-trimethyl-2-oxidanyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione | | Definition date: | 2020-08-10 | | Last modified: | 2021-08-13 | | Release date: | 2021-08-18 | | Identifier: | (1~{S},2~{S},3~{R},6~{E},8~{S},9~{S},10~{S},12~{R},14~{E},16~{R})-2-[[(2~{R},3~{R},4~{R},5~{R},6~{R})-3,4-dimethoxy-6-methyl-5-oxidanyl-oxan-2-yl]oxymethyl]-9-[(2~{S},3~{R},4~{S},6~{R})-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-3-ethyl-8,10,12-trimethyl-2-oxidanyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione |
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 | | QU2 | | Name: | mycinamicin I | | Formula: | C37 H61 N O12 | | SMILES: | CC[CH]1OC(=O)C=C[CH](C)[CH](O[CH]2O[CH](C)C[CH]([CH]2O)N(C)C)[CH](C)C[CH](C)C(=O)C=C[CH]3O[CH]3[CH]1CO[CH]4O[CH](C)[CH](O)[CH](OC)[CH]4OC | | InChi: | InChI=1S/C37H61NO12/c1-11-27-24(18-45-37-35(44-10)34(43-9)30(41)23(6)47-37)33-28(49-33)14-13-26(39)20(3)16-21(4)32(19(2)12-15-29(40)48-27)50-36-31(42)25(38(7)8)17-22(5)46-36/h12-15,19-25,27-28,30-37,41-42H,11,16-18H2,1-10H3/b14-13+,15-12+/t19-,20+,21-,22+,23+,24+,25-,27+,28+,30+,31+,32+,33+,34+,35+,36-,37+/m0/s1 | | Synonyms: | (1~{R},2~{R},3~{R},6~{E},8~{S},9~{S},10~{S},12~{R},14~{E},16~{R})-2-[[(2~{R},3~{R},4~{R},5~{R},6~{R})-3,4-dimethoxy-6-methyl-5-oxidanyl-oxan-2-yl]oxymethyl]-9-[(2~{S},3~{R},4~{S},6~{R})-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-3-ethyl-8,10,12-trimethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione | | Definition date: | 2020-08-10 | | Last modified: | 2021-08-13 | | Release date: | 2021-08-18 | | Identifier: | (1~{R},2~{R},3~{R},6~{E},8~{S},9~{S},10~{S},12~{R},14~{E},16~{R})-2-[[(2~{R},3~{R},4~{R},5~{R},6~{R})-3,4-dimethoxy-6-methyl-5-oxidanyl-oxan-2-yl]oxymethyl]-9-[(2~{S},3~{R},4~{S},6~{R})-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-3-ethyl-8,10,12-trimethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione |
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 | | RQ0 | | Name: | 2-azanyl-5-[(2~{E},6~{E},8~{E},10~{E},12~{E},14~{E},18~{E},22~{E},26~{E},30~{E},34~{E})-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,8,10,12,14,18,22,26,30,34,38-dodecaenyl]-3-methoxy-6-methyl-cyclohexa-2,5-diene-1,4-dione | | Formula: | C58 H85 N O3 | | SMILES: | COC1=C(N)C(=O)C(=C(CC=C(C)CCC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C1=O)C | | InChi: | InChI=1S/C58H85NO3/c1-43(2)23-14-24-44(3)25-15-26-45(4)27-16-28-46(5)29-17-30-47(6)31-18-32-48(7)33-19-34-49(8)35-20-36-50(9)37-21-38-51(10)39-22-40-52(11)41-42-54-53(12)56(60)55(59)58(62-13)57(54)61/h20-21,23,25,27,29,31,33,35-39,41H,14-19,22,24,26,28,30,32,34,40,42,59H2,1-13H3/b36-20+,38-21+,44-25+,45-27+,46-29+,47-31+,48-33+,49-35+,50-37+,51-39+,52-41+ | | Definition date: | 2021-06-07 | | Last modified: | 2021-08-13 | | Release date: | 2021-08-18 | | Identifier: | 2-azanyl-5-[(2~{E},6~{E},8~{E},10~{E},12~{E},14~{E},18~{E},22~{E},26~{E},30~{E},34~{E})-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,8,10,12,14,18,22,26,30,34,38-dodecaenyl]-3-methoxy-6-methyl-cyclohexa-2,5-diene-1,4-dione |
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