 | | NYQ | | Name: | 5-bromanyl-1,3-dihydroindol-2-one | | Formula: | C8 H6 Br N O | | SMILES: | Brc1ccc2NC(=O)Cc2c1 | | InChi: | InChI=1S/C8H6BrNO/c9-6-1-2-7-5(3-6)4-8(11)10-7/h1-3H,4H2,(H,10,11) | | Definition date: | 2020-01-10 | | Last modified: | 2020-11-20 | | Release date: | 2020-11-25 | | Identifier: | 5-bromanyl-1,3-dihydroindol-2-one |
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 | | UWM | | Name: | trans-3-(cyanomethyl)-3-{4-[6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-1H-pyrazol-1-yl}cyclobutane-1-carbonitrile | | Formula: | C20 H17 N9 | | SMILES: | n1c(cn4c(c1c2cnn(c2)C3(CC#N)CC(C#N)C3)ccn4)c5cn(nc5)C | | InChi: | InChI=1S/C20H17N9/c1-27-11-15(9-24-27)17-13-28-18(2-5-23-28)19(26-17)16-10-25-29(12-16)20(3-4-21)6-14(7-20)8-22/h2,5,9-14H,3,6-7H2,1H3/t14-,20- | | Definition date: | 2020-06-02 | | Last modified: | 2020-11-20 | | Release date: | 2020-11-25 | | Identifier: | trans-3-(cyanomethyl)-3-{4-[6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-1H-pyrazol-1-yl}cyclobutane-1-carbonitrile |
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 | | UWP | | Name: | [3-{4-[6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-1H-pyrazol-1-yl}-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile | | Formula: | C20 H18 F3 N9 | | SMILES: | n15c(c(nc(c1)c2cnn(C)c2)c3cn(nc3)C4(CN(C4)CC(F)(F)F)CC#N)ccn5 | | InChi: | InChI=1S/C20H18F3N9/c1-29-8-14(6-26-29)16-10-31-17(2-5-25-31)18(28-16)15-7-27-32(9-15)19(3-4-24)11-30(12-19)13-20(21,22)23/h2,5-10H,3,11-13H2,1H3 | | Definition date: | 2020-06-02 | | Last modified: | 2020-11-20 | | Release date: | 2020-11-25 | | Identifier: | [3-{4-[6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-1H-pyrazol-1-yl}-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile |
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 | | W8P | | Name: | N-hydroxy-N-[(1R)-2-{5-[(4-{[2-(hydroxymethyl)-1H-imidazol-1-yl]methyl}phenyl)ethynyl]-1H-benzotriazol-1-yl}-1-(methylsulfanyl)ethyl]formamide | | Formula: | C23 H22 N6 O3 S | | SMILES: | c2(ccc1n(CC(SC)N(O)C=O)nnc1c2)C#Cc4ccc(Cn3ccnc3CO)cc4 | | InChi: | InChI=1S/C23H22N6O3S/c1-33-23(29(32)16-31)14-28-21-9-8-18(12-20(21)25-26-28)5-2-17-3-6-19(7-4-17)13-27-11-10-24-22(27)15-30/h3-4,6-12,16,23,30,32H,13-15H2,1H3/t23-/m1/s1 | | Definition date: | 2020-09-30 | | Last modified: | 2020-11-20 | | Release date: | 2020-11-25 | | Identifier: | N-hydroxy-N-[(1R)-2-{5-[(4-{[2-(hydroxymethyl)-1H-imidazol-1-yl]methyl}phenyl)ethynyl]-1H-benzotriazol-1-yl}-1-(methylsulfanyl)ethyl]formamide |
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 | | QWP | | Name: | mithramycin | | Formula: | C52 H76 O24 | | SMILES: | C1C(C)(O)C(O)C(C)OC1OC2CC(OC(C2O)C)OC3CC(OC(C3O)C)OC4C(Cc5c(C4=O)c(O)c6c(c5)cc(c(c6O)C)OC7CC(C(C(O7)C)O)OC8OC(C)C(O)C(C8)O)C(C(=O)C(C(C)O)O)OC | | InChi: | InChI=1S/C52H76O24/c1-18-29(72-34-14-30(43(58)21(4)68-34)73-33-13-28(54)42(57)20(3)67-33)12-26-10-25-11-27(49(66-9)48(63)41(56)19(2)53)50(47(62)39(25)46(61)38(26)40(18)55)76-36-16-31(44(59)23(6)70-36)74-35-15-32(45(60)22(5)69-35)75-37-17-52(8,65)51(64)24(7)71-37/h10,12,19-24,27-28,30-37,41-45,49-51,53-61,64-65H,11,13-17H2,1-9H3/t19-,20-,21-,22-,23-,24-,27+,28-,30-,31-,32-,33+,34+,35+,36+,37+,41+,42-,43-,44-,45+,49+,50+,51-,52+/m1/s1 | | Synonyms: | (1S)-5-deoxy-1-C-[(2S,3S)-7-{[2,6-dideoxy-3-O-(2,6-dideoxy-beta-D-arabino-hexopyranosyl)-beta-D-arabino-hexopyranosyl]oxy}-3-{[2,6-dideoxy-3-C-methyl-beta-D-ribo-hexopyranosyl-(1-> | | Definition date: | 2020-01-08 | | Last modified: | 2020-11-20 | | Release date: | 2020-11-25 | | Identifier: | (1S)-5-deoxy-1-C-[(2S,3S)-7-{[2,6-dideoxy-3-O-(2,6-dideoxy-beta-D-arabino-hexopyranosyl)-beta-D-arabino-hexopyranosyl]oxy}-3-{[2,6-dideoxy-3-C-methyl-beta-D-ribo-hexopyranosyl-(1->3)-2,6-dideoxy-beta-D-lyxo-hexopyranosyl-(1->3)-2,6-dideoxy-beta-D-arabino-hexopyranosyl]oxy}-5,10-dihydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]-1-O-methyl-D-xylulose |
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 | | Z8I | | Name: | (3R,5S)-3-fluoro-5-[(3aR,9bR)-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl]-1-(2-hydroxy-2-methylpropyl)pyrrolidin-2-one | | Formula: | C30 H29 F9 N2 O5 S | | SMILES: | C2CN(C(=O)C1N(C(C(C1)F)=O)CC(O)(C)C)C3CCc5cc(C(C(F)(F)F)(F)C(F)(F)F)ccc5C23S(c4ccc(cc4)F)(=O)=O | | InChi: | InChI=1S/C30H29F9N2O5S/c1-26(2,44)15-41-22(14-21(32)24(41)42)25(43)40-12-11-27(47(45,46)19-7-5-18(31)6-8-19)20-9-4-17(13-16(20)3-10-23(27)40)28(33,29(34,35)36)30(37,38)39/h4-9,13,21-23,44H,3,10-12,14-15H2,1-2H3/t21-,22+,23-,27-/m1/s1 | | Definition date: | 2020-08-31 | | Last modified: | 2020-11-20 | | Release date: | 2020-11-25 | | Identifier: | (3R,5S)-3-fluoro-5-[(3aR,9bR)-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl]-1-(2-hydroxy-2-methylpropyl)pyrrolidin-2-one |
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 | | O1N | | Name: | dichlorido(1,3-dimethylbenzimidazol-2-ylidene)(eta6-p-cymene)osmium(II) | | Formula: | C19 H20 Cl2 N2 Os | | SMILES: | CC(C)[C]12CC[C](C)(CC1)[Os]2(Cl)(Cl)c3n(C)c4ccccc4[n]3C | | InChi: | InChI=1S/C10H14.C9H10N2.2ClH.Os/c1-8(2)10-6-4-9(3)5-7-10 | | Definition date: | 2019-07-03 | | Last modified: | 2020-11-20 | | Release date: | 2020-11-25 |
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 | | WUG | | Name: | 1-(2,4-dimethyl-1H-imidazol-5-yl)methanamine | | Formula: | C6 H11 N3 | | SMILES: | Cc1c(CN)nc(n1)C | | InChi: | InChI=1S/C6H11N3/c1-4-6(3-7)9-5(2)8-4/h3,7H2,1-2H3,(H,8,9) | | Definition date: | 2020-11-17 | | Last modified: | 2020-11-20 | | Release date: | 2020-11-25 | | Identifier: | 1-(2,4-dimethyl-1H-imidazol-5-yl)methanamine |
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 | | WUJ | | Name: | N-[(furan-2-yl)methyl]urea | | Formula: | C6 H8 N2 O2 | | SMILES: | NC(NCc1ccco1)=O | | InChi: | InChI=1S/C6H8N2O2/c7-6(9)8-4-5-2-1-3-10-5/h1-3H,4H2,(H3,7,8,9) | | Definition date: | 2020-11-17 | | Last modified: | 2020-11-20 | | Release date: | 2020-11-25 | | Identifier: | N-[(furan-2-yl)methyl]urea |
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 | | N9N | | Name: | (4-hydroxyphenyl)-[2,3,4-tris(oxidanyl)phenyl]methanone | | Formula: | C13 H10 O5 | | SMILES: | Oc1ccc(cc1)C(=O)c2ccc(O)c(O)c2O | | InChi: | InChI=1S/C13H10O5/c14-8-3-1-7(2-4-8)11(16)9-5-6-10(15)13(18)12(9)17/h1-6,14-15,17-18H | | Definition date: | 2019-11-19 | | Last modified: | 2020-11-20 | | Release date: | 2020-11-25 | | Identifier: | (4-hydroxyphenyl)-[2,3,4-tris(oxidanyl)phenyl]methanone |
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 | | WUM | | Name: | 4-[(dimethylamino)methyl]-1,3-thiazol-2-amine | | Formula: | C6 H11 N3 S | | SMILES: | CN(C)Cc1nc(sc1)N | | InChi: | InChI=1S/C6H11N3S/c1-9(2)3-5-4-10-6(7)8-5/h4H,3H2,1-2H3,(H2,7,8) | | Definition date: | 2020-11-17 | | Last modified: | 2020-11-20 | | Release date: | 2020-11-25 | | Identifier: | 4-[(dimethylamino)methyl]-1,3-thiazol-2-amine |
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 | | WUS | | Name: | (5R)-2-methyl-4,5,6,7-tetrahydro-1H-benzimidazol-5-amine | | Formula: | C8 H13 N3 | | SMILES: | c12CC(CCc1nc(C)n2)N | | InChi: | InChI=1S/C8H13N3/c1-5-10-7-3-2-6(9)4-8(7)11-5/h6H,2-4,9H2,1H3,(H,10,11)/t6-/m1/s1 | | Definition date: | 2020-11-17 | | Last modified: | 2020-11-20 | | Release date: | 2020-11-25 | | Identifier: | (5R)-2-methyl-4,5,6,7-tetrahydro-1H-benzimidazol-5-amine |
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 | | WUV | | Name: | 5'-thiothymidine | | Formula: | C10 H14 N2 O4 S | | SMILES: | C(S)C2C(CC(N1C(NC(C(C)=C1)=O)=O)O2)O | | InChi: | InChI=1S/C10H14N2O4S/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(4-17)16-8/h3,6-8,13,17H,2,4H2,1H3,(H,11,14,15)/t6-,7+,8+/m0/s1 | | Definition date: | 2020-11-17 | | Last modified: | 2020-11-20 | | Release date: | 2020-11-25 | | Identifier: | 5'-thiothymidine |
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 | | WUY | | Name: | N-(2-aminoethyl)-N'-phenylurea | | Formula: | C9 H13 N3 O | | SMILES: | c1ccc(NC(NCCN)=O)cc1 | | InChi: | InChI=1S/C9H13N3O/c10-6-7-11-9(13)12-8-4-2-1-3-5-8/h1-5H,6-7,10H2,(H2,11,12,13) | | Definition date: | 2020-11-17 | | Last modified: | 2020-11-20 | | Release date: | 2020-11-25 | | Identifier: | N-(2-aminoethyl)-N'-phenylurea |
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 | | R1N | | Name: | 2-(1-chloranyl-2,3,4,5,6-pentamethyl-1$l^{7}-rhodapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexan-1-yl)-1,3-dimethyl-benzimidazole | | Formula: | C19 H25 Cl N2 Rh | | SMILES: | CC1C(C)C(C)C(C)C1C.Cn2c([Rh]Cl)[n](C)c3ccccc23 | | InChi: | InChI=1S/C10H15.C9H10N2.ClH.Rh/c1-6-7(2)9(4)10(5)8(6)3 | | Definition date: | 2019-07-03 | | Last modified: | 2020-11-20 | | Release date: | 2020-11-25 | | Identifier: | 2-(1-chloranyl-2,3,4,5,6-pentamethyl-1$l^{7}-rhodapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexan-1-yl)-1,3-dimethyl-benzimidazole |
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 | | K2R | | Name: | 3-[3-[9-[(2R,3R,4S,5R)-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]purin-6-yl]phenyl]propanoic acid | | Formula: | C19 H21 N4 O9 P | | SMILES: | O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)n2cnc3c2ncnc3c4cccc(CCC(O)=O)c4 | | InChi: | InChI=1S/C19H21N4O9P/c24-13(25)5-4-10-2-1-3-11(6-10)14-15-18(21-8-20-14)23(9-22-15)19-17(27)16(26)12(32-19)7-31-33(28,29)30/h1-3,6,8-9,12,16-17,19,26-27H,4-5,7H2,(H,24,25)(H2,28,29,30)/t12-,16-,17-,19-/m1/s1 | | Definition date: | 2020-05-25 | | Last modified: | 2020-11-20 | | Release date: | 2020-11-25 | | Identifier: | 3-[3-[9-[(2~{R},3~{R},4~{S},5~{R})-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]purin-6-yl]phenyl]propanoic acid |
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 | | WGA | | Name: | (3S)-1-(3-fluoropyridin-2-yl)-4,4-dimethylpyrrolidin-3-ol | | Formula: | C11 H15 F N2 O | | SMILES: | c2ccnc(N1CC(C(C)(C1)C)O)c2F | | InChi: | InChI=1S/C11H15FN2O/c1-11(2)7-14(6-9(11)15)10-8(12)4-3-5-13-10/h3-5,9,15H,6-7H2,1-2H3/t9-/m1/s1 | | Definition date: | 2020-10-29 | | Last modified: | 2020-11-20 | | Release date: | 2020-11-25 | | Identifier: | (3S)-1-(3-fluoropyridin-2-yl)-4,4-dimethylpyrrolidin-3-ol |
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 | | V4D | | Name: | 4-({4-amino-6-[(1H-indol-5-yl)oxy]-1,3,5-triazin-2-yl}amino)benzene-1-sulfonamide | | Formula: | C17 H15 N7 O3 S | | SMILES: | c4c(S(N)(=O)=O)ccc(Nc1nc(N)nc(n1)Oc2cc3c(cc2)ncc3)c4 | | InChi: | InChI=1S/C17H15N7O3S/c18-15-22-16(21-11-1-4-13(5-2-11)28(19,25)26)24-17(23-15)27-12-3-6-14-10(9-12)7-8-20-14/h1-9,20H,(H2,19,25,26)(H3,18,21,22,23,24) | | Definition date: | 2020-06-25 | | Last modified: | 2020-11-20 | | Release date: | 2020-11-25 | | Identifier: | 4-({4-amino-6-[(1H-indol-5-yl)oxy]-1,3,5-triazin-2-yl}amino)benzene-1-sulfonamide |
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 | | WGD | | Name: | 1-{(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl}methanamine | | Formula: | C10 H16 F N3 S | | SMILES: | n1c(C)scc1CN2CC(F)CC2CN | | InChi: | InChI=1S/C10H16FN3S/c1-7-13-9(6-15-7)5-14-4-8(11)2-10(14)3-12/h6,8,10H,2-5,12H2,1H3/t8-,10-/m0/s1 | | Definition date: | 2020-10-29 | | Last modified: | 2020-11-20 | | Release date: | 2020-11-25 | | Identifier: | 1-{(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl}methanamine |
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 | | RJQ | | Name: | (3~{S},7~{R},10~{R},13~{S})-4-[(3~{S},6~{R},8~{a}~{S})-1'-[(2~{S})-2-acetamido-3-(2-chlorophenyl)propanoyl]-5-oxidanylidene-spiro[1,2,3,8~{a}-tetrahydroindolizine-6,2'-pyrrolidine]-3-yl]carbonyl-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-ene-13-carboxamide | | Formula: | C35 H41 Cl N6 O6 | | SMILES: | CC(=O)N[CH](Cc1ccccc1Cl)C(=O)N2CCC[C]23C=C[CH]4CC[CH](N4C3=O)C(=O)N5CC[CH]6C=C[CH]7CC[CH](N7C(=O)[CH]56)C(N)=O | | InChi: | InChI=1S/C35H41ClN6O6/c1-20(43)38-26(19-22-5-2-3-6-25(22)36)31(45)40-17-4-15-35(40)16-13-24-10-12-28(42(24)34(35)48)32(46)39-18-14-21-7-8-23-9-11-27(30(37)44)41(23)33(47)29(21)39/h2-3,5-8,13,16,21,23-24,26-29H,4,9-12,14-15,17-19H2,1H3,(H2,37,44)(H,38,43)/t21-,23-,24-,26-,27-,28-,29-,35+/m0/s1 | | Definition date: | 2020-09-30 | | Last modified: | 2020-11-20 | | Release date: | 2020-11-25 | | Identifier: | (3~{S},7~{R},10~{R},13~{S})-4-[(3~{S},6~{R},8~{a}~{S})-1'-[(2~{S})-2-acetamido-3-(2-chlorophenyl)propanoyl]-5-oxidanylidene-spiro[1,2,3,8~{a}-tetrahydroindolizine-6,2'-pyrrolidine]-3-yl]carbonyl-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-ene-13-carboxamide |
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 | | TM8 | | Name: | Nalpha-[(benzyloxy)carbonyl]-N-[(2S)-1-phenyl-4-(phenylsulfonyl)butan-2-yl]-L-phenylalaninamide | | Formula: | C33 H34 N2 O5 S | | SMILES: | N(C(OCc1ccccc1)=O)C(Cc2ccccc2)C(=O)NC(CCS(c3ccccc3)(=O)=O)Cc4ccccc4 | | InChi: | InChI=1S/C33H34N2O5S/c36-32(31(24-27-15-7-2-8-16-27)35-33(37)40-25-28-17-9-3-10-18-28)34-29(23-26-13-5-1-6-14-26)21-22-41(38,39)30-19-11-4-12-20-30/h1-20,29,31H,21-25H2,(H,34,36)(H,35,37)/t29-,31+/m1/s1 | | Definition date: | 2019-11-07 | | Last modified: | 2020-11-20 | | Release date: | 2020-11-25 | | Identifier: | Nalpha-[(benzyloxy)carbonyl]-N-[(2S)-1-phenyl-4-(phenylsulfonyl)butan-2-yl]-L-phenylalaninamide |
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 | | V9J | | Name: | 3-(4-fluorophenyl)-2-(4-hydroxyphenoxy)-1-benzothiophene-6-ol | | Formula: | C20 H13 F O3 S | | SMILES: | c1c(ccc(c1)O)Oc3sc2c(ccc(c2)O)c3c4ccc(cc4)F | | InChi: | InChI=1S/C20H13FO3S/c21-13-3-1-12(2-4-13)19-17-10-7-15(23)11-18(17)25-20(19)24-16-8-5-14(22)6-9-16/h1-11,22-23H | | Definition date: | 2020-07-21 | | Last modified: | 2020-11-20 | | Release date: | 2020-11-25 | | Identifier: | 3-(4-fluorophenyl)-2-(4-hydroxyphenoxy)-1-benzothiophene-6-ol |
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 | | ORS | | Name: | dichloro[(1,2,3,4,5-eta)-pentamethylcyclopentadienyl]rhodium | | Formula: | C10 H15 Cl2 Rh | | SMILES: | C12(C)C3(C)C4(C)C5(C)C1(C)[Rh]2345(Cl)Cl | | InChi: | InChI=1S/C10H15.2ClH.Rh/c1-6-7(2)9(4)10(5)8(6)3 | | Definition date: | 2019-07-03 | | Last modified: | 2020-11-20 | | Release date: | 2020-11-25 | | Identifier: | dichloro[(1,2,3,4,5-eta)-pentamethylcyclopentadienyl]rhodium |
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 | | OT1 | | Name: | 2-(1-chloranyl-2,3,4,5,6-pentamethyl-1$l^{7}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexan-1-yl)-1,3-dimethyl-benzimidazole | | Formula: | C19 H25 Cl Ir N2 | | SMILES: | CC1C(C)C(C)C(C)C1C.Cn2c([Ir]Cl)[n](C)c3ccccc23 | | InChi: | InChI=1S/C10H15.C9H10N2.ClH.Ir/c1-6-7(2)9(4)10(5)8(6)3 | | Definition date: | 2019-07-03 | | Last modified: | 2020-11-20 | | Release date: | 2020-11-25 | | Identifier: | 2-(1-chloranyl-2,3,4,5,6-pentamethyl-1$l^{7}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexan-1-yl)-1,3-dimethyl-benzimidazole |
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 | | QMH | | Name: | (2~{S})-2-[(4-hexoxyphenyl)carbonylamino]-3-methyl-butanoic acid | | Formula: | C18 H27 N O4 | | SMILES: | CCCCCCOc1ccc(cc1)C(=O)N[CH](C(C)C)C(O)=O | | InChi: | InChI=1S/C18H27NO4/c1-4-5-6-7-12-23-15-10-8-14(9-11-15)17(20)19-16(13(2)3)18(21)22/h8-11,13,16H,4-7,12H2,1-3H3,(H,19,20)(H,21,22)/t16-/m0/s1 | | Definition date: | 2020-07-01 | | Last modified: | 2020-11-20 | | Release date: | 2020-11-25 | | Identifier: | (2~{S})-2-[(4-hexoxyphenyl)carbonylamino]-3-methyl-butanoic acid |
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