 | | 0KI | | Name: | 7-chloranyl-5-ethyl-3-(3-hydroxy-3-oxopropyl)-1H-indole-2-carboxylic acid | | Formula: | C14 H14 Cl N O4 | | SMILES: | CCc1cc(Cl)c2[nH]c(C(O)=O)c(CCC(O)=O)c2c1 | | InChi: | InChI=1S/C14H14ClNO4/c1-2-7-5-9-8(3-4-11(17)18)13(14(19)20)16-12(9)10(15)6-7/h5-6,16H,2-4H2,1H3,(H,17,18)(H,19,20) | | Definition date: | 2021-06-10 | | Last modified: | 2022-05-27 | | Release date: | 2022-06-01 | | Identifier: | 7-chloranyl-5-ethyl-3-(3-hydroxy-3-oxopropyl)-1~{H}-indole-2-carboxylic acid |
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 | | 0O0 | | Name: | 6-(1,3-dimethyl-5-oxidanyl-pyrazol-4-yl)carbonyl-1,5-dimethyl-3-(2-methylphenyl)quinazoline-2,4-dione | | Formula: | C23 H22 N4 O4 | | SMILES: | Cn1nc(C)c(c1O)C(=O)c2ccc3N(C)C(=O)N(C(=O)c3c2C)c4ccccc4C | | InChi: | InChI=1S/C23H22N4O4/c1-12-8-6-7-9-16(12)27-22(30)18-13(2)15(10-11-17(18)25(4)23(27)31)20(28)19-14(3)24-26(5)21(19)29/h6-11,29H,1-5H3 | | Definition date: | 2021-06-10 | | Last modified: | 2022-05-27 | | Release date: | 2022-06-01 | | Identifier: | 6-(1,3-dimethyl-5-oxidanyl-pyrazol-4-yl)carbonyl-1,5-dimethyl-3-(2-methylphenyl)quinazoline-2,4-dione |
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 | | LB3 | | Name: | (9R,10R,11S,12R,13R,14R)-4-amino-9-(3,4-difluorophenyl)-6,7,8,9,10,11,12,13-octahydro-10,13-epoxy[1,3]diazecino[1,2-e]purine-11,12-diol | | Formula: | C18 H18 F2 N6 O3 | | SMILES: | Fc1ccc(cc1F)C1CCNc2nc3c(N)ncnc3n2C2OC1C(O)C2O | | InChi: | InChI=1S/C18H18F2N6O3/c19-9-2-1-7(5-10(9)20)8-3-4-22-18-25-11-15(21)23-6-24-16(11)26(18)17-13(28)12(27)14(8)29-17/h1-2,5-6,8,12-14,17,27-28H,3-4H2,(H,22,25)(H2,21,23,24)/t8-,12+,13-,14-,17-/m1/s1 | | Definition date: | 2022-03-01 | | Last modified: | 2022-05-27 | | Release date: | 2022-06-01 | | Identifier: | (9R,10R,11S,12R,13R,14R)-4-amino-9-(3,4-difluorophenyl)-6,7,8,9,10,11,12,13-octahydro-10,13-epoxy[1,3]diazecino[1,2-e]purine-11,12-diol |
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 | | MMX | | Name: | 3-ethyl-3,4,5,6-tetrahydrocytidine 5'-(dihydrogen phosphate) | | Formula: | C11 H22 N3 O8 P | | SMILES: | O=P(O)(O)OCC1OC(N2CCC(N)N(CC)C2=O)C(O)C1O | | InChi: | InChI=1S/C11H22N3O8P/c1-2-13-7(12)3-4-14(11(13)17)10-9(16)8(15)6(22-10)5-21-23(18,19)20/h6-10,15-16H,2-5,12H2,1H3,(H2,18,19,20)/t6-,7+,8-,9-,10-/m1/s1 | | Definition date: | 2022-03-17 | | Last modified: | 2022-05-27 | | Release date: | 2022-06-01 | | Identifier: | 3-ethyl-3,4,5,6-tetrahydrocytidine 5'-(dihydrogen phosphate) |
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 | | HZS | | Name: | (1R,3S)-5-methyl-2-[(1S)-2-naphthalen-1-yloxy-1-oxidanyl-ethyl]cyclohexane-1,3-diol | | Formula: | C19 H24 O4 | | SMILES: | C[CH]1C[CH](O)[CH]([CH](O)COc2cccc3ccccc23)[CH](O)C1 | | InChi: | InChI=1S/C19H24O4/c1-12-9-15(20)19(16(21)10-12)17(22)11-23-18-8-4-6-13-5-2-3-7-14(13)18/h2-8,12,15-17,19-22H,9-11H2,1H3/t12-,15+,16-,17-,19-/m1/s1 | | Definition date: | 2022-03-14 | | Last modified: | 2022-05-27 | | Release date: | 2022-06-01 | | Identifier: | (1~{R},3~{S})-5-methyl-2-[(1~{S})-2-naphthalen-1-yloxy-1-oxidanyl-ethyl]cyclohexane-1,3-diol |
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 | | 6BI | | Name: | [(2~{R},3~{S},4~{R},5~{R})-5-[6-(ethylamino)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate | | Formula: | C18 H28 Cl N6 O8 P | | SMILES: | O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)n2cnc3c(NCCCCCCNC(=O)CCl)ncnc23 | | InChi: | InChI=1S/C18H28ClN6O8P/c19-7-12(26)20-5-3-1-2-4-6-21-16-13-17(23-9-22-16)25(10-24-13)18-15(28)14(27)11(33-18)8-32-34(29,30)31/h9-11,14-15,18,27-28H,1-8H2,(H,20,26)(H,21,22,23)(H2,29,30,31)/t11-,14-,15-,18-/m1/s1 | | Definition date: | 2021-07-26 | | Last modified: | 2022-05-27 | | Release date: | 2022-06-01 | | Identifier: | [(2~{R},3~{S},4~{R},5~{R})-5-[6-[6-(2-chloranylethanoylamino)hexylamino]purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate |
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 | | MQ6 | | Name: | Harringtonine | | Formula: | C28 H37 N O9 | | SMILES: | O=C(OC)CC(O)(CCC(C)(C)O)C(=O)OC1C2c3cc4OCOc4cc3CCN3CCCC23C=C1OC | | InChi: | InChI=1S/C28H37NO9/c1-26(2,32)8-9-28(33,15-22(30)35-4)25(31)38-24-21(34-3)14-27-7-5-10-29(27)11-6-17-12-19-20(37-16-36-19)13-18(17)23(24)27/h12-14,23-24,32-33H,5-11,15-16H2,1-4H3/t23-,24-,27+,28+/m1/s1 | | Synonyms: | (9R)-O~3~-[(2S)-2,5-dihydroxy-2-(2-methoxy-2-oxoethyl)-5-methylhexanoyl]cephalotaxine | | Definition date: | 2022-03-17 | | Last modified: | 2022-05-27 | | Release date: | 2022-06-01 | | Identifier: | (9R)-O~3~-[(2S)-2,5-dihydroxy-2-(2-methoxy-2-oxoethyl)-5-methylhexanoyl]cephalotaxine |
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 | | MU6 | | Name: | dimethylpropanedioic acid | | Formula: | C5 H8 O4 | | SMILES: | O=C(O)C(C)(C)C(=O)O | | InChi: | InChI=1S/C5H8O4/c1-5(2,3(6)7)4(8)9/h1-2H3,(H,6,7)(H,8,9) | | Definition date: | 2022-03-17 | | Last modified: | 2022-05-27 | | Release date: | 2022-06-01 | | Identifier: | dimethylpropanedioic acid |
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 | | OY3 | | Name: | (4Z)-4-({[(1E)-2-(3-bromophenyl)-1-carboxyethylidene]azaniumyl}methylidene)-2-methyl-5-[(phosphonooxy)methyl]-1,4-dihydropyridin-3-olate | | Formula: | C17 H18 Br N2 O7 P | | SMILES: | O=C(O)C(Cc1cccc(Br)c1)=[NH+]C=C1/C([O-])=C(C)NC=C1COP(=O)(O)O | | InChi: | InChI=1S/C17H18BrN2O7P/c1-10-16(21)14(12(7-19-10)9-27-28(24,25)26)8-20-15(17(22)23)6-11-3-2-4-13(18)5-11/h2-5,7-8,19,21H,6,9H2,1H3,(H,22,23)(H2,24,25,26)/b14-8-,20-15+ | | Definition date: | 2022-05-18 | | Last modified: | 2022-05-27 | | Release date: | 2022-06-01 | | Identifier: | (4Z)-4-({[(1E)-2-(3-bromophenyl)-1-carboxyethylidene]azaniumyl}methylidene)-2-methyl-5-[(phosphonooxy)methyl]-1,4-dihydropyridin-3-olate |
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 | | AIY | | Name: | (9bR)-2,6-diethanoyl-8,9b-dimethyl-3,7,9-tris(oxidanyl)dibenzofuran-1-one | | Formula: | C18 H16 O7 | | SMILES: | CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C]2(C)C1=O | | InChi: | InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,21-23H,1-4H3/t18-/m0/s1 | | Synonyms: | (+)-Usnic acid | | Definition date: | 2022-03-17 | | Last modified: | 2022-05-27 | | Release date: | 2022-06-01 | | Identifier: | (9~{b}~{R})-2,6-diethanoyl-8,9~{b}-dimethyl-3,7,9-tris(oxidanyl)dibenzofuran-1-one |
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 | | 05G | | Name: | 6-hydroxy-5-[(E)-(2-methoxy-5-methyl-4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid | | Formula: | C18 H16 N2 O8 S2 | | SMILES: | Cc1cc(/N=N/c2c3ccc(cc3ccc2O)S(=O)(=O)O)c(cc1S(O)(=O)=O)OC | | InChi: | InChI=1S/C18H16N2O8S2/c1-10-7-14(16(28-2)9-17(10)30(25,26)27)19-20-18-13-5-4-12(29(22,23)24)8-11(13)3-6-15(18)21/h3-9,21H,1-2H3,(H,22,23,24)(H,25,26,27)/b20-19+ | | Definition date: | 2021-06-01 | | Last modified: | 2022-05-27 | | Release date: | 2022-06-01 | | Identifier: | 6-hydroxy-5-[(E)-(2-methoxy-5-methyl-4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid |
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 | | 7UQ | | Name: | 3-[3,5-bis(fluoranyl)-2-[(2-fluoranylpyridin-3-yl)methoxy]phenyl]propanal | | Formula: | C15 H12 F3 N O2 | | SMILES: | Fc1cc(F)c(OCc2cccnc2F)c(CCC=O)c1 | | InChi: | InChI=1S/C15H12F3NO2/c16-12-7-10(4-2-6-20)14(13(17)8-12)21-9-11-3-1-5-19-15(11)18/h1,3,5-8H,2,4,9H2 | | Definition date: | 2021-10-27 | | Last modified: | 2022-05-27 | | Release date: | 2022-06-01 | | Identifier: | 3-[3,5-bis(fluoranyl)-2-[(2-fluoranylpyridin-3-yl)methoxy]phenyl]propanal |
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 | | 7UW | | Name: | 3-[3,5-bis(fluoranyl)-2-[(2-fluoranylpyridin-4-yl)methoxy]phenyl]propanal | | Formula: | C15 H12 F3 N O2 | | SMILES: | Fc1cc(F)c(OCc2ccnc(F)c2)c(CCC=O)c1 | | InChi: | InChI=1S/C15H12F3NO2/c16-12-7-11(2-1-5-20)15(13(17)8-12)21-9-10-3-4-19-14(18)6-10/h3-8H,1-2,9H2 | | Definition date: | 2021-10-27 | | Last modified: | 2022-05-27 | | Release date: | 2022-06-01 | | Identifier: | 3-[3,5-bis(fluoranyl)-2-[(2-fluoranylpyridin-4-yl)methoxy]phenyl]propanal |
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 | | PN9 | | Name: | (4Z)-4-({[(1E)-1-carboxy-3-(methylsulfanyl)propylidene]azaniumyl}methylidene)-2-methyl-5-[(phosphonooxy)methyl]-1,4-dihydropyridin-3-olate | | Formula: | C13 H19 N2 O7 P S | | SMILES: | O=C(O)C(CCSC)=[NH+]C=C1/C([O-])=C(C)NC=C1COP(=O)(O)O | | InChi: | InChI=1S/C13H19N2O7PS/c1-8-12(16)10(6-15-11(13(17)18)3-4-24-2)9(5-14-8)7-22-23(19,20)21/h5-6,14,16H,3-4,7H2,1-2H3,(H,17,18)(H2,19,20,21)/b10-6-,15-11+ | | Synonyms: | PLP-Met adduct intermediate in zwitterionic form | | Definition date: | 2022-01-14 | | Last modified: | 2022-05-27 | | Release date: | 2022-06-01 | | Identifier: | (4Z)-4-({[(1E)-1-carboxy-3-(methylsulfanyl)propylidene]azaniumyl}methylidene)-2-methyl-5-[(phosphonooxy)methyl]-1,4-dihydropyridin-3-olate |
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 | | 49I | | Name: | 2-benzamido-4-[(2~{R})-1,2,3,4-tetrahydronaphthalen-2-yl]thiophene-3-carboxylic acid | | Formula: | C22 H19 N O3 S | | SMILES: | OC(=O)c1c(NC(=O)c2ccccc2)scc1[CH]3CCc4ccccc4C3 | | InChi: | InChI=1S/C22H19NO3S/c24-20(15-7-2-1-3-8-15)23-21-19(22(25)26)18(13-27-21)17-11-10-14-6-4-5-9-16(14)12-17/h1-9,13,17H,10-12H2,(H,23,24)(H,25,26)/t17-/m1/s1 | | Definition date: | 2021-06-30 | | Last modified: | 2022-05-20 | | Release date: | 2022-05-25 | | Identifier: | 2-benzamido-4-[(2~{R})-1,2,3,4-tetrahydronaphthalen-2-yl]thiophene-3-carboxylic acid |
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 | | A6F | | Name: | methyl (2R,3S)-3-[(methanesulfonyl)amino]-2-({[(1s,4S)-4-phenylcyclohexyl]oxy}methyl)piperidine-1-carboxylate | | Formula: | C21 H32 N2 O5 S | | SMILES: | COC(=O)N1CCCC(NS(C)(=O)=O)C1COC1CCC(CC1)c1ccccc1 | | InChi: | InChI=1S/C21H32N2O5S/c1-27-21(24)23-14-6-9-19(22-29(2,25)26)20(23)15-28-18-12-10-17(11-13-18)16-7-4-3-5-8-16/h3-5,7-8,17-20,22H,6,9-15H2,1-2H3/t17-,18+,19-,20-/m0/s1 | | Definition date: | 2021-11-08 | | Last modified: | 2022-05-20 | | Release date: | 2022-05-25 | | Identifier: | methyl (2R,3S)-3-[(methanesulfonyl)amino]-2-({[(1s,4S)-4-phenylcyclohexyl]oxy}methyl)piperidine-1-carboxylate |
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 | | KXC | | Name: | 6-methylquinoxaline | | Formula: | C13 H18 N4 | | SMILES: | CN(C)CCNCc1cc2nccnc2cc1 | | InChi: | InChI=1S/C13H18N4/c1-17(2)8-7-14-10-11-3-4-12-13(9-11)16-6-5-15-12/h3-6,9,14H,7-8,10H2,1-2H3 | | Definition date: | 2022-02-17 | | Last modified: | 2022-05-20 | | Release date: | 2022-05-25 | | Identifier: | N~1~,N~1~-dimethyl-N~2~-[(quinoxalin-6-yl)methyl]ethane-1,2-diamine |
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 | | E8I | | Name: | (2S)-2-[({4-[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl}carbamoyl)amino]-4-phenylbutanoic acid | | Formula: | C23 H22 N6 O4 | | SMILES: | O=C(O)C(CCc1ccccc1)NC(=O)Nc1ccc(cc1)Oc1nc(N)nc2[NH]ccc21 | | InChi: | InChI=1S/C23H22N6O4/c24-22-28-19-17(12-13-25-19)20(29-22)33-16-9-7-15(8-10-16)26-23(32)27-18(21(30)31)11-6-14-4-2-1-3-5-14/h1-5,7-10,12-13,18H,6,11H2,(H,30,31)(H2,26,27,32)(H3,24,25,28,29)/t18-/m0/s1 | | Definition date: | 2021-12-03 | | Last modified: | 2022-05-20 | | Release date: | 2022-05-25 | | Identifier: | (2S)-2-[({4-[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl}carbamoyl)amino]-4-phenylbutanoic acid |
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 | | LBX | | Name: | (E)-5-hydroxy-3-oxo-N-(3-oxopropylidene)-L-norvaline | | Formula: | C8 H11 N O5 | | SMILES: | O=C(CCO)C(N=CCC=O)C(=O)O | | InChi: | InChI=1S/C8H11NO5/c10-4-1-3-9-7(8(13)14)6(12)2-5-11/h3-4,7,11H,1-2,5H2,(H,13,14)/b9-3+/t7-/m0/s1 | | Definition date: | 2022-03-01 | | Last modified: | 2022-05-20 | | Release date: | 2022-05-25 | | Identifier: | (E)-5-hydroxy-3-oxo-N-(3-oxopropylidene)-L-norvaline |
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 | | LD0 | | Name: | (2R,4S,5R)-2-[(1R)-1-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-2-oxoethyl]-5-(sulfanylmethyl)-1,3-thiazinane-4-carboxylic acid | | Formula: | C14 H19 N5 O5 S3 | | SMILES: | SCC1CSC(NC1C(=O)O)C(C=O)NC(=O)C(=NOC)/c1csc(N)n1 | | InChi: | InChI=1S/C14H19N5O5S3/c1-24-19-10(8-5-27-14(15)17-8)11(21)16-7(2-20)12-18-9(13(22)23)6(3-25)4-26-12/h2,5-7,9,12,18,25H,3-4H2,1H3,(H2,15,17)(H,16,21)(H,22,23)/b19-10-/t6-,7-,9+,12-/m1/s1 | | Definition date: | 2022-03-01 | | Last modified: | 2022-05-20 | | Release date: | 2022-05-25 | | Identifier: | (2R,4S,5R)-2-[(1R)-1-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-2-oxoethyl]-5-(sulfanylmethyl)-1,3-thiazinane-4-carboxylic acid |
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 | | 560 | | Name: | 5-[(3R)-3-{7-[4-(aminomethyl)phenyl]-2H-1,3-benzodioxol-5-yl}but-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine | | Formula: | C24 H25 N5 O2 | | SMILES: | CCc1nc(N)nc(N)c1C#CC(C)c1cc2OCOc2c(c1)c1ccc(CN)cc1 | | InChi: | InChI=1S/C24H25N5O2/c1-3-20-18(23(26)29-24(27)28-20)9-4-14(2)17-10-19(22-21(11-17)30-13-31-22)16-7-5-15(12-25)6-8-16/h5-8,10-11,14H,3,12-13,25H2,1-2H3,(H4,26,27,28,29)/t14-/m0/s1 | | Definition date: | 2021-07-16 | | Last modified: | 2022-05-20 | | Release date: | 2022-05-25 | | Identifier: | 5-[(3R)-3-{7-[4-(aminomethyl)phenyl]-2H-1,3-benzodioxol-5-yl}but-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine |
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 | | 4OY | | Name: | 2-benzamido-4-[(2~{S})-1,2,3,4-tetrahydronaphthalen-2-yl]thiophene-3-carboxylic acid | | Formula: | C22 H19 N O3 S | | SMILES: | OC(=O)c1c(NC(=O)c2ccccc2)scc1[CH]3CCc4ccccc4C3 | | InChi: | InChI=1S/C22H19NO3S/c24-20(15-7-2-1-3-8-15)23-21-19(22(25)26)18(13-27-21)17-11-10-14-6-4-5-9-16(14)12-17/h1-9,13,17H,10-12H2,(H,23,24)(H,25,26)/t17-/m0/s1 | | Definition date: | 2021-07-07 | | Last modified: | 2022-05-20 | | Release date: | 2022-05-25 | | Identifier: | 2-benzamido-4-[(2~{S})-1,2,3,4-tetrahydronaphthalen-2-yl]thiophene-3-carboxylic acid |
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 | | 4SI | | Name: | 4'-chloro-3'-[(2S)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl][1,1'-biphenyl]-4-carboxamide | | Formula: | C23 H22 Cl N5 O | | SMILES: | CCc1nc(N)nc(N)c1C#CC(C)c1cc(ccc1Cl)c1ccc(cc1)C(N)=O | | InChi: | InChI=1S/C23H22ClN5O/c1-3-20-17(21(25)29-23(27)28-20)10-4-13(2)18-12-16(9-11-19(18)24)14-5-7-15(8-6-14)22(26)30/h5-9,11-13H,3H2,1-2H3,(H2,26,30)(H4,25,27,28,29)/t13-/m0/s1 | | Definition date: | 2021-07-14 | | Last modified: | 2022-05-20 | | Release date: | 2022-05-25 | | Identifier: | 4'-chloro-3'-[(2S)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl][1,1'-biphenyl]-4-carboxamide |
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 | | OU6 | | Name: | N~2~-(2-cyano-5-methyl-1H-indole-7-sulfonyl)-N~2~-methyl-N-[4-(oxetan-3-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]glycinamide | | Formula: | C24 H25 N5 O5 S | | SMILES: | Cc1cc(c2[NH]c(C#N)cc2c1)S(=O)(=O)N(C)CC(=O)Nc1cc2OCCN(C3COC3)c2cc1 | | InChi: | InChI=1S/C24H25N5O5S/c1-15-7-16-9-18(11-25)27-24(16)22(8-15)35(31,32)28(2)12-23(30)26-17-3-4-20-21(10-17)34-6-5-29(20)19-13-33-14-19/h3-4,7-10,19,27H,5-6,12-14H2,1-2H3,(H,26,30) | | Definition date: | 2022-05-16 | | Last modified: | 2022-05-20 | | Release date: | 2022-05-25 | | Identifier: | N~2~-(2-cyano-5-methyl-1H-indole-7-sulfonyl)-N~2~-methyl-N-[4-(oxetan-3-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]glycinamide |
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 | | JD9 | | Name: | 2,6,11-trimethoxy-4,7,9-tris(oxidanyl)-1,12-bis[(2R)-2-oxidanylpropyl]perylene-3,10-dione | | Formula: | C29 H28 O10 | | SMILES: | COc1cc(O)c2C(=O)C(=C(C[CH](C)O)c3c4C(=C(OC)C(=O)c5c(O)cc(O)c(c1c23)c45)C[CH](C)O)OC | | InChi: | InChI=1S/C29H28O10/c1-10(30)6-12-18-19-13(7-11(2)31)29(39-5)27(36)22-16(34)9-17(37-3)23(25(19)22)20-14(32)8-15(33)21(24(18)20)26(35)28(12)38-4/h8-11,30-34H,6-7H2,1-5H3/t10-,11-/m1/s1 | | Definition date: | 2021-05-20 | | Last modified: | 2022-05-20 | | Release date: | 2022-05-25 | | Identifier: | 2,6,11-trimethoxy-4,7,9-tris(oxidanyl)-1,12-bis[(2~{R})-2-oxidanylpropyl]perylene-3,10-dione |
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