 | | AEY | | Name: | 7-(benzyloxy)-1H-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine | | Formula: | C11 H10 N6 O | | SMILES: | c1ccccc1COc2nc(N)nc3c2nnn3 | | InChi: | InChI=1S/C11H10N6O/c12-11-13-9-8(15-17-16-9)10(14-11)18-6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,12,13,14,15,16,17) | | Definition date: | 2017-07-13 | | Last modified: | 2018-04-13 | | Release date: | 2018-04-18 | | Identifier: | 7-(benzyloxy)-1H-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine |
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 | | AFY | | Name: | (3-{[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}oxetan-3-yl)acetic acid | | Formula: | C16 H29 N2 O10 P S | | SMILES: | C(SC1(CC(O)=O)COC1)CNC(CCNC(C(C(C)(C)COP(O)(O)=O)O)=O)=O | | InChi: | InChI=1S/C16H29N2O10PS/c1-15(2,8-28-29(24,25)26)13(22)14(23)18-4-3-11(19)17-5-6-30-16(7-12(20)21)9-27-10-16/h13,22H,3-10H2,1-2H3,(H,17,19)(H,18,23)(H,20,21)(H2,24,25,26)/t13-/m0/s1 | | Definition date: | 2017-07-17 | | Last modified: | 2018-04-13 | | Release date: | 2018-04-18 | | Identifier: | (3-{[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}oxetan-3-yl)acetic acid |
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 | | BQZ | | Name: | galactinol | | Formula: | C12 H22 O11 | | SMILES: | OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O | | InChi: | InChI=1S/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2/t2-,3+,4+,5-,6-,7+,8+,9+,10-,11-,12-/m1/s1 | | Definition date: | 2017-10-12 | | Last modified: | 2018-04-13 | | Release date: | 2018-04-18 | | Identifier: | (1~{S},2~{R},4~{S},5~{S})-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol |
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 | | QC1 | | Name: | 3-{[(4-fluorophenyl)methyl]amino}pyridine-4-carboxylic acid | | Formula: | C13 H11 F N2 O2 | | SMILES: | Fc1ccc(cc1)CNc2c(C(O)=O)ccnc2 | | InChi: | InChI=1S/C13H11FN2O2/c14-10-3-1-9(2-4-10)7-16-12-8-15-6-5-11(12)13(17)18/h1-6,8,16H,7H2,(H,17,18) | | Definition date: | 2018-02-22 | | Last modified: | 2018-04-13 | | Release date: | 2018-04-18 | | Identifier: | 3-{[(4-fluorophenyl)methyl]amino}pyridine-4-carboxylic acid |
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 | | QC2 | | Name: | 2-[5-(3-hydroxyphenyl)-1H-pyrazol-1-yl]pyridine-4-carboxylic acid | | Formula: | C15 H11 N3 O3 | | SMILES: | O=C(O)c1ccnc(c1)n2nccc2c3cc(O)ccc3 | | InChi: | InChI=1S/C15H11N3O3/c19-12-3-1-2-10(8-12)13-5-7-17-18(13)14-9-11(15(20)21)4-6-16-14/h1-9,19H,(H,20,21) | | Definition date: | 2018-02-20 | | Last modified: | 2018-04-13 | | Release date: | 2018-04-18 | | Identifier: | 2-[5-(3-hydroxyphenyl)-1H-pyrazol-1-yl]pyridine-4-carboxylic acid |
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 | | B7E | | Name: | compound 28 | | Formula: | C22 H26 N4 O2 | | SMILES: | CO[CH]1CC[C]2(C[CH]1C)Cc3ccc(cc3[C]24COC(=N4)N)c5cncnc5 | | InChi: | InChI=1S/C22H26N4O2/c1-14-8-21(6-5-19(14)27-2)9-16-4-3-15(17-10-24-13-25-11-17)7-18(16)22(21)12-28-20(23)26-22/h3-4,7,10-11,13-14,19H,5-6,8-9,12H2,1-2H3,(H2,23,26)/t14-,19-,21-,22-/m0/s1 | | Definition date: | 2017-09-20 | | Last modified: | 2018-04-13 | | Release date: | 2018-04-18 |
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 | | B7T | | Name: | (1r,4r)-4-methoxy-6'-(5-methyl-3-pyridinyl)-3'H-dispiro[cyclohexane-1,2'-indene-1',4''-[1,3]oxazol]-2''-amine | | Formula: | C23 H27 N3 O2 | | SMILES: | CO[CH]1CC[C]2(CC1)Cc3ccc(cc3[C]24COC(=N4)N)c5cncc(C)c5 | | InChi: | InChI=1S/C23H27N3O2/c1-15-9-18(13-25-12-15)16-3-4-17-11-22(7-5-19(27-2)6-8-22)23(20(17)10-16)14-28-21(24)26-23/h3-4,9-10,12-13,19H,5-8,11,14H2,1-2H3,(H2,24,26)/t19-,22-,23-/m0/s1 | | Definition date: | 2017-09-20 | | Last modified: | 2018-04-13 | | Release date: | 2018-04-18 |
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 | | C7V | | Name: | 4-methyl-N-(1-{[4-(trifluoromethyl)phenyl]methyl}-1H-indazol-3-yl)-1,2-oxazole-5-carboxamide | | Formula: | C20 H15 F3 N4 O2 | | SMILES: | c1cc(C(F)(F)F)ccc1Cn3nc(NC(=O)c2oncc2C)c4ccccc34 | | InChi: | InChI=1S/C20H15F3N4O2/c1-12-10-24-29-17(12)19(28)25-18-15-4-2-3-5-16(15)27(26-18)11-13-6-8-14(9-7-13)20(21,22)23/h2-10H,11H2,1H3,(H,25,26,28) | | Definition date: | 2017-09-18 | | Last modified: | 2018-04-13 | | Release date: | 2018-04-18 | | Identifier: | 4-methyl-N-(1-{[4-(trifluoromethyl)phenyl]methyl}-1H-indazol-3-yl)-1,2-oxazole-5-carboxamide |
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 | | RFH | | Name: | (1E,3S,4R,5S,6R,7R,8R,9S,10S,11E,13E)-15-amino-1-{[(2S)-5,7-dihydroxy-2,4-dimethyl-8-{(E)-[(4-methylpiperazin-1-yl)imino]methyl}-1,6,9-trioxo-1,2,6,9-tetrahydronaphtho[2,1-b]furan-2-yl]oxy}-7,9-dihydroxy-3-methoxy-4,6,8,10,14-pentamethyl-15-oxopentadeca-1,11,13-trien-5-yl acetate | | Formula: | C43 H58 N4 O13 | | SMILES: | O=C(N)C(=[C@H][C@H]=[C@H]C(C)C(O)C(C)C(C(C)C(C(C)C(C=COC1(C(c2c(O1)c(c(c3c2C(=O)C(=C(O)C3=O)[C@H]=NN4CCN(CC4)C)O)C)=O)C)OC)OC(=O)C)O)C | | InChi: | InChI=1S/C43H58N4O13/c1-21(12-11-13-22(2)42(44)56)33(49)24(4)34(50)25(5)39(59-27(7)48)23(3)29(57-10)14-19-58-43(8)41(55)32-30-31(35(51)26(6)40(32)60-43)38(54)37(53)28(36(30)52)20-45-47-17-15-46(9)16-18-47/h11-14,19-21,23-25,29,33-34,39,49-51,53H,15-18H2,1-10H3,(H2,44,56)/b12-11+,19-14+,22-13+,45-20+/t21-,23+,24+,25+,29-,33-,34+,39+,43-/m0/s1 | | Definition date: | 2018-01-25 | | Last modified: | 2018-04-13 | | Release date: | 2018-04-18 | | Identifier: | (1E,3S,4R,5S,6R,7R,8R,9S,10S,11E,13E)-15-amino-1-{[(2S)-5,7-dihydroxy-2,4-dimethyl-8-{(E)-[(4-methylpiperazin-1-yl)imino]methyl}-1,6,9-trioxo-1,2,6,9-tetrahydronaphtho[2,1-b]furan-2-yl]oxy}-7,9-dihydroxy-3-methoxy-4,6,8,10,14-pentamethyl-15-oxopentadeca-1,11,13-trien-5-yl acetate |
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 | | D57 | | Name: | dimethyl 2-[2-(1-benzyl-1H-imidazol-2-yl)ethyl]-4,6-dihydroxybenzene-1,3-dicarboxylate | | Formula: | C22 H22 N2 O6 | | SMILES: | COC(c1c(O)cc(O)c(C(=O)OC)c1CCc2nccn2Cc3ccccc3)=O | | InChi: | InChI=1S/C22H22N2O6/c1-29-21(27)19-15(20(22(28)30-2)17(26)12-16(19)25)8-9-18-23-10-11-24(18)13-14-6-4-3-5-7-14/h3-7,10-12,25-26H,8-9,13H2,1-2H3 | | Definition date: | 2017-10-18 | | Last modified: | 2018-04-13 | | Release date: | 2018-04-18 | | Identifier: | dimethyl 2-[2-(1-benzyl-1H-imidazol-2-yl)ethyl]-4,6-dihydroxybenzene-1,3-dicarboxylate |
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 | | E5Q | | Name: | 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(~{R})-oxidanyl(pyridin-3-yl)methyl]phenol | | Formula: | C17 H16 N2 O3 | | SMILES: | Cc1onc(C)c1c2cc(O)cc(c2)[CH](O)c3cccnc3 | | InChi: | InChI=1S/C17H16N2O3/c1-10-16(11(2)22-19-10)13-6-14(8-15(20)7-13)17(21)12-4-3-5-18-9-12/h3-9,17,20-21H,1-2H3/t17-/m0/s1 | | Definition date: | 2018-02-20 | | Last modified: | 2018-04-13 | | Release date: | 2018-04-18 | | Identifier: | 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(~{R})-oxidanyl(pyridin-3-yl)methyl]phenol |
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 | | E5T | | Name: | 3-[(~{R})-cyclopropyl(oxidanyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenol | | Formula: | C15 H17 N O3 | | SMILES: | Cc1onc(C)c1c2cc(O)cc(c2)[CH](O)C3CC3 | | InChi: | InChI=1S/C15H17NO3/c1-8-14(9(2)19-16-8)11-5-12(7-13(17)6-11)15(18)10-3-4-10/h5-7,10,15,17-18H,3-4H2,1-2H3/t15-/m1/s1 | | Definition date: | 2018-02-20 | | Last modified: | 2018-04-13 | | Release date: | 2018-04-18 | | Identifier: | 3-[(~{R})-cyclopropyl(oxidanyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenol |
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 | | E5W | | Name: | 3-[[4,4-bis(fluoranyl)piperidin-1-yl]methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenol | | Formula: | C17 H20 F2 N2 O2 | | SMILES: | Cc1onc(C)c1c2cc(O)cc(CN3CCC(F)(F)CC3)c2 | | InChi: | InChI=1S/C17H20F2N2O2/c1-11-16(12(2)23-20-11)14-7-13(8-15(22)9-14)10-21-5-3-17(18,19)4-6-21/h7-9,22H,3-6,10H2,1-2H3 | | Definition date: | 2018-02-20 | | Last modified: | 2018-04-13 | | Release date: | 2018-04-18 | | Identifier: | 3-[[4,4-bis(fluoranyl)piperidin-1-yl]methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenol |
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 | | EKH | | Name: | 5-chlorotubercidin | | Formula: | C11 H13 Cl N4 O4 | | SMILES: | Nc1ncnc2n(cc(Cl)c12)[CH]3O[CH](CO)[CH](O)[CH]3O | | InChi: | InChI=1S/C11H13ClN4O4/c12-4-1-16(10-6(4)9(13)14-3-15-10)11-8(19)7(18)5(2-17)20-11/h1,3,5,7-8,11,17-19H,2H2,(H2,13,14,15)/t5-,7-,8-,11-/m1/s1 | | Definition date: | 2018-03-24 | | Last modified: | 2018-04-13 | | Release date: | 2018-04-18 | | Identifier: | (2~{R},3~{R},4~{S},5~{R})-2-(4-azanyl-5-chloranyl-pyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol |
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 | | EKK | | Name: | 5-bromotubercidin | | Formula: | C11 H13 Br N4 O4 | | SMILES: | Nc1ncnc2n(cc(Br)c12)[CH]3O[CH](CO)[CH](O)[CH]3O | | InChi: | InChI=1S/C11H13BrN4O4/c12-4-1-16(10-6(4)9(13)14-3-15-10)11-8(19)7(18)5(2-17)20-11/h1,3,5,7-8,11,17-19H,2H2,(H2,13,14,15)/t5-,7-,8-,11-/m1/s1 | | Definition date: | 2018-03-24 | | Last modified: | 2018-04-13 | | Release date: | 2018-04-18 | | Identifier: | (2~{R},3~{R},4~{S},5~{R})-2-(4-azanyl-5-bromanyl-pyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol |
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 | | EQD | | Name: | 5-[2-(1-benzyl-1H-imidazol-2-yl)ethyl]-4,6-dichlorobenzene-1,3-diol | | Formula: | C18 H16 Cl2 N2 O2 | | SMILES: | c3(Cl)c(CCc1n(ccn1)Cc2ccccc2)c(Cl)c(cc3O)O | | InChi: | InChI=1S/C18H16Cl2N2O2/c19-17-13(18(20)15(24)10-14(17)23)6-7-16-21-8-9-22(16)11-12-4-2-1-3-5-12/h1-5,8-10,23-24H,6-7,11H2 | | Definition date: | 2018-01-26 | | Last modified: | 2018-04-13 | | Release date: | 2018-04-18 | | Identifier: | 5-[2-(1-benzyl-1H-imidazol-2-yl)ethyl]-4,6-dichlorobenzene-1,3-diol |
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 | | 8V6 | | Name: | (2Z,4E)-3-methyl-5-[(1S,4S)-2,6,6-trimethyl-4-[3-(4-methylphenyl)prop-2-ynoxy]-1-oxidanyl-cyclohex-2-en-1-yl]penta-2,4-dienoic acid | | Formula: | C25 H30 O4 | | SMILES: | Cc1ccc(cc1)C#CCO[CH]2CC(C)(C)[C](O)(C=CC(C)=CC(O)=O)C(=C2)C | | InChi: | InChI=1S/C25H30O4/c1-18-8-10-21(11-9-18)7-6-14-29-22-16-20(3)25(28,24(4,5)17-22)13-12-19(2)15-23(26)27/h8-13,15-16,22,28H,14,17H2,1-5H3,(H,26,27)/b13-12+,19-15-/t22-,25-/m1/s1 | | Definition date: | 2017-10-03 | | Last modified: | 2018-04-13 | | Release date: | 2018-04-18 | | Identifier: | (2~{Z},4~{E})-3-methyl-5-[(1~{S},4~{S})-2,6,6-trimethyl-4-[3-(4-methylphenyl)prop-2-ynoxy]-1-oxidanyl-cyclohex-2-en-1-yl]penta-2,4-dienoic acid |
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 | | 8WU | | Name: | (E)-1-(5-methoxy-2,2-dimethyl-chromen-8-yl)-3-(4-methoxy-3-oxidanyl-phenyl)prop-2-en-1-one | | Formula: | C22 H22 O5 | | SMILES: | COc1ccc(C=CC(=O)c2ccc(OC)c3C=CC(C)(C)Oc23)cc1O | | InChi: | InChI=1S/C22H22O5/c1-22(2)12-11-16-19(25-3)10-7-15(21(16)27-22)17(23)8-5-14-6-9-20(26-4)18(24)13-14/h5-13,24H,1-4H3/b8-5+ | | Definition date: | 2017-10-19 | | Last modified: | 2018-04-13 | | Release date: | 2018-04-18 | | Identifier: | (~{E})-1-(5-methoxy-2,2-dimethyl-chromen-8-yl)-3-(4-methoxy-3-oxidanyl-phenyl)prop-2-en-1-one |
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 | | FTU | | Name: | 5-fluorotubercidin | | Formula: | C11 H13 F N4 O4 | | SMILES: | Nc1ncnc2n(cc(F)c12)[CH]3O[CH](CO)[CH](O)[CH]3O | | InChi: | InChI=1S/C11H13FN4O4/c12-4-1-16(10-6(4)9(13)14-3-15-10)11-8(19)7(18)5(2-17)20-11/h1,3,5,7-8,11,17-19H,2H2,(H2,13,14,15)/t5-,7-,8-,11-/m1/s1 | | Definition date: | 2018-03-24 | | Last modified: | 2018-04-13 | | Release date: | 2018-04-18 | | Identifier: | (2~{R},3~{R},4~{S},5~{R})-2-(4-azanyl-5-fluoranyl-pyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol |
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 | | HV9 | | Name: | 4-methyl-N-({1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl}carbamoyl)benzene-1-sulfonamide | | Formula: | C18 H20 F3 N5 O3 S | | SMILES: | Cc1ccc(cc1)S(=O)(=O)NC(=O)NC3CCN(c2nccc(n2)C(F)(F)F)CC3 | | InChi: | InChI=1S/C18H20F3N5O3S/c1-12-2-4-14(5-3-12)30(28,29)25-17(27)23-13-7-10-26(11-8-13)16-22-9-6-15(24-16)18(19,20)21/h2-6,9,13H,7-8,10-11H2,1H3,(H2,23,25,27) | | Definition date: | 2017-04-20 | | Last modified: | 2018-04-13 | | Release date: | 2018-04-18 | | Identifier: | 4-methyl-N-({1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl}carbamoyl)benzene-1-sulfonamide |
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 | | EMS | | Name: | (2E,3E)-5-carbamimidamido-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}pent-3-enoic acid | | Formula: | C14 H20 N5 O7 P | | SMILES: | C=1(NC=C(C(C=1O)=CN=C(/C=C/CNC(=N)N)C(O)=O)COP(O)(O)=O)C | | InChi: | InChI=1S/C14H20N5O7P/c1-8-12(20)10(9(5-18-8)7-26-27(23,24)25)6-19-11(13(21)22)3-2-4-17-14(15)16/h2-3,5-6,18,20H,4,7H2,1H3,(H,21,22)(H4,15,16,17)(H2,23,24,25)/b3-2+,10-6-,19-11+ | | Definition date: | 2018-01-22 | | Last modified: | 2018-04-09 | | Release date: | 2018-03-07 | | Identifier: | (2E,3E)-5-carbamimidamido-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}pent-3-enoic acid |
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 | | 3XQ | | Name: | (2S)-2,3-dihydroxypropyl octadecanoate | | Formula: | C21 H42 O4 | | SMILES: | O=C(OCC(O)CO)CCCCCCCCCCCCCCCCC | | InChi: | InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h20,22-23H,2-19H2,1H3/t20-/m0/s1 | | Definition date: | 2014-12-08 | | Last modified: | 2018-04-06 | | Release date: | 2018-04-11 | | Identifier: | (2S)-2,3-dihydroxypropyl octadecanoate |
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 | | Y50 | | Name: | E-3-(3-azanyl-4-methoxy-phenyl)-1-(5-methoxy-2,2-dimethyl-chromen-8-yl)prop-2-en-1-one | | Formula: | C22 H23 N O4 | | SMILES: | COc1ccc(C=CC(=O)c2ccc(OC)c3C=CC(C)(C)Oc23)cc1N | | InChi: | InChI=1S/C22H23NO4/c1-22(2)12-11-16-19(25-3)10-7-15(21(16)27-22)18(24)8-5-14-6-9-20(26-4)17(23)13-14/h5-13H,23H2,1-4H3/b8-5+ | | Definition date: | 2017-10-19 | | Last modified: | 2018-04-06 | | Release date: | 2018-04-11 | | Identifier: | (~{E})-3-(3-azanyl-4-methoxy-phenyl)-1-(5-methoxy-2,2-dimethyl-chromen-8-yl)prop-2-en-1-one |
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 | | NS0 | | Name: | all-trans-1,2-dihydroneurosporene | | Formula: | C40 H60 | | SMILES: | CC(C)CCCC(C)=CCCC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)C | | InChi: | InChI=1S/C40H60/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-17,19,21-22,25-31,34H,13-14,18,20,23-24,32H2,1-10H3/b12-11+,25-15+,26-16+,31-17+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+ | | Definition date: | 2017-11-13 | | Last modified: | 2018-04-06 | | Release date: | 2018-04-11 | | Identifier: | (6~{E},10~{E},12~{E},14~{E},16~{E},18~{E},20~{E},22~{E},26~{E})-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,26-undecaene |
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 | | AEZ | | Name: | (4~{S},5~{S},6~{R},7~{R})-7-(hydroxymethyl)-4,5,6,7-tetrahydro-1~{H}-benzimidazole-4,5,6-triol | | Formula: | C8 H12 N2 O4 | | SMILES: | OC[CH]1[CH](O)[CH](O)[CH](O)c2nc[nH]c12 | | InChi: | InChI=1S/C8H12N2O4/c11-1-3-4-5(10-2-9-4)7(13)8(14)6(3)12/h2-3,6-8,11-14H,1H2,(H,9,10)/t3-,6+,7-,8-/m0/s1 | | Definition date: | 2017-08-18 | | Last modified: | 2018-04-06 | | Release date: | 2018-04-11 | | Identifier: | (4~{S},5~{S},6~{R},7~{R})-7-(hydroxymethyl)-4,5,6,7-tetrahydro-1~{H}-benzimidazole-4,5,6-triol |
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