| A1A2J | 表記: | (2S,4S)-4-amino-1-benzoylpyrrolidine-2-carbaldehyde | 組成式: | C12 H14 N2 O3 | SMILES: | NC1CC(C(=O)O)N(C1)C(=O)c1ccccc1 | InChi: | InChI=1S/C12H14N2O3/c13-9-6-10(12(16)17)14(7-9)11(15)8-4-2-1-3-5-8/h1-5,9-10H,6-7,13H2,(H,16,17)/t9-,10-/m0/s1 | 定義日: | 2024-08-18 | 最終更新日: | 2024-10-18 | 公開日: | 2024-10-23 | 識別子(ID): | (4S)-4-amino-1-benzoyl-L-proline |
|
| A1A2K | 表記: | 3-[1-(carboxymethyl)-1H-1,2,3-triazol-4-yl]-D-alanine | 組成式: | C7 H10 N4 O4 | SMILES: | OC(=O)Cn1cc(CC(N)C(=O)O)nn1 | InChi: | InChI=1S/C7H10N4O4/c8-5(7(14)15)1-4-2-11(10-9-4)3-6(12)13/h2,5H,1,3,8H2,(H,12,13)(H,14,15)/t5-/m1/s1 | 定義日: | 2024-08-18 | 最終更新日: | 2024-10-18 | 公開日: | 2024-10-23 | 識別子(ID): | 3-[1-(carboxymethyl)-1H-1,2,3-triazol-4-yl]-D-alanine |
|
| A1H6M | 表記: | 11,20-Ethanoretinal | 組成式: | C22 H30 O | SMILES: | CC(C=CC1=C(C)CCCC1(C)C)=CC2=CC(CCC2)=CC=O | InChi: | InChI=1S/C22H30O/c1-17(15-20-9-5-8-19(16-20)12-14-23)10-11-21-18(2)7-6-13-22(21,3)4/h10-12,14-16H,5-9,13H2,1-4H3/b11-10+,17-15+,19-12+ | 別名: | (2E)-2-[3-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]cyclohex-2-en-1-ylidene]ethanal | 定義日: | 2024-03-25 | 最終更新日: | 2024-10-18 | 公開日: | 2024-10-23 | 識別子(ID): | (2~{E})-2-[3-[(1~{E},3~{E})-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]cyclohex-2-en-1-ylidene]ethanal |
|
| A1AUE | 表記: | 2-(2-chloroethoxy)-N-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]benzene-1-sulfonamide | 組成式: | C14 H16 Cl N5 O5 S | SMILES: | Cc1nc(NC(=O)NS(=O)(=O)c2ccccc2OCCCl)nc(OC)n1 | InChi: | InChI=1S/C14H16ClN5O5S/c1-9-16-12(19-14(17-9)24-2)18-13(21)20-26(22,23)11-6-4-3-5-10(11)25-8-7-15/h3-6H,7-8H2,1-2H3,(H2,16,17,18,19,20,21) | 定義日: | 2024-06-05 | 最終更新日: | 2024-10-18 | 公開日: | 2024-10-23 | 識別子(ID): | 2-(2-chloroethoxy)-N-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]benzene-1-sulfonamide |
|
| A1AUH | 表記: | 2-(2-fluoroethoxy)-N-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoyl]benzene-1-sulfonamide | 組成式: | C15 H17 F N4 O5 S | SMILES: | O=C(Nc1nc(C)cc(OC)n1)NS(=O)(=O)c1ccccc1OCCF | InChi: | InChI=1S/C15H17FN4O5S/c1-10-9-13(24-2)18-14(17-10)19-15(21)20-26(22,23)12-6-4-3-5-11(12)25-8-7-16/h3-6,9H,7-8H2,1-2H3,(H2,17,18,19,20,21) | 定義日: | 2024-06-05 | 最終更新日: | 2024-10-18 | 公開日: | 2024-10-23 | 識別子(ID): | 2-(2-fluoroethoxy)-N-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoyl]benzene-1-sulfonamide |
|
| A1BC9 | 表記: | 3-[3-(dimethylamino)-6-(dimethyl-$l^{4}-azanylidene)xanthen-9-yl]-4-(dimethylsulfamoylcarbamoyl)benzoic acid | 組成式: | C27 H29 N4 O6 S | SMILES: | CN(C)c1ccc2c(OC3=CC(C=CC3=C2c4cc(ccc4C(=O)N[S](=O)(=O)N(C)C)C(O)=O)=[N](C)C)c1 | InChi: | InChI=1S/C27H29N4O6S/c1-29(2)17-8-11-20-23(14-17)37-24-15-18(30(3)4)9-12-21(24)25(20)22-13-16(27(33)34)7-10-19(22)26(32)28-38(35,36)31(5)6/h7-15H,1-6H3,(H,28,32)(H,33,34) | 定義日: | 2024-10-14 | 最終更新日: | 2024-10-18 | 公開日: | 2024-10-23 | 識別子(ID): | 3-[3-(dimethylamino)-6-(dimethyl-$l^{4}-azanylidene)xanthen-9-yl]-4-(dimethylsulfamoylcarbamoyl)benzoic acid |
|
| A1BCT | 表記: | 1-{(3S)-3-[3-(4-amino-1,3,5-triazin-2-yl)-5-chlorophenyl]morpholin-4-yl}propan-1-one | 組成式: | C16 H18 Cl N5 O2 | SMILES: | O=C(CC)N1CCOCC1c1cc(cc(Cl)c1)c1ncnc(N)n1 | InChi: | InChI=1S/C16H18ClN5O2/c1-2-14(23)22-3-4-24-8-13(22)10-5-11(7-12(17)6-10)15-19-9-20-16(18)21-15/h5-7,9,13H,2-4,8H2,1H3,(H2,18,19,20,21) | 定義日: | 2024-10-04 | 最終更新日: | 2024-10-18 | 公開日: | 2024-10-23 | 識別子(ID): | 1-{(3S)-3-[3-(4-amino-1,3,5-triazin-2-yl)-5-chlorophenyl]morpholin-4-yl}propan-1-one |
|
| 6I5 | 表記: | [3-[5-[5-(dimethylcarbamoyl)pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-methoxy-phenyl] ethanesulfonate | 組成式: | C24 H24 N4 O5 S | SMILES: | CC[S](=O)(=O)Oc1ccc(OC)c(c1)c2c[nH]c3ncc(cc23)c4cncc(c4)C(=O)N(C)C | InChi: | InChI=1S/C24H24N4O5S/c1-5-34(30,31)33-18-6-7-22(32-4)19(10-18)21-14-27-23-20(21)9-16(13-26-23)15-8-17(12-25-11-15)24(29)28(2)3/h6-14H,5H2,1-4H3,(H,26,27) | 定義日: | 2023-02-07 | 最終更新日: | 2024-10-18 | 公開日: | 2024-10-23 | 識別子(ID): | [3-[5-[5-(dimethylcarbamoyl)pyridin-3-yl]-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]-4-methoxy-phenyl] ethanesulfonate |
|
| BZ2 | 表記: | 1-benzofuran-2-carboxylic acid | 組成式: | C9 H6 O3 | SMILES: | O=C(O)c2oc1ccccc1c2 | InChi: | InChI=1S/C9H6O3/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5H,(H,10,11) | 定義日: | 2009-08-11 | 最終更新日: | 2024-10-18 | 識別子(ID): | 1-benzofuran-2-carboxylic acid |
|
| PIJ | 表記: | [(2S)-1-hexadecanoyloxy-3-[hydroxy-[(2S,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy-phosphoryl]oxy-propan-2-yl] heptadecanoate | 組成式: | C42 H81 O13 P | SMILES: | O=C(OCC(OC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCCCCCCCCC | InChi: | InChI=1S/C42H81O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(44)54-34(33-53-56(50,51)55-42-40(48)38(46)37(45)39(47)41(42)49)32-52-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34,37-42,45-49H,3-33H2,1-2H3,(H,50,51)/t34-,37-,38-,39+,40+,41-,42-/m0/s1 | 定義日: | 2011-03-08 | 最終更新日: | 2024-10-18 | 公開日: | 2024-10-23 | 識別子(ID): | (2S)-1-(hexadecanoyloxy)-3-{[(S)-hydroxy{[(1r,2R,3S,4s,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}propan-2-yl heptadecanoate |
|
| WBW | 表記: | (6S,9aS)-8-(anthracen-9-ylmethyl)-6-[(2S)-butan-2-yl]-4,7-bis(oxidanylidene)-N-[4,4,4-tris(fluoranyl)butyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide | 組成式: | C31 H35 F3 N4 O3 | SMILES: | CC[CH](C)[CH]1N2[CH](CN(Cc3c4ccccc4cc5ccccc35)C1=O)N(CCC2=O)C(=O)NCCCC(F)(F)F | InChi: | InChI=1S/C31H35F3N4O3/c1-3-20(2)28-29(40)36(18-25-23-11-6-4-9-21(23)17-22-10-5-7-12-24(22)25)19-26-37(16-13-27(39)38(26)28)30(41)35-15-8-14-31(32,33)34/h4-7,9-12,17,20,26,28H,3,8,13-16,18-19H2,1-2H3,(H,35,41)/t20-,26+,28-/m0/s1 | 定義日: | 2023-02-10 | 最終更新日: | 2024-10-18 | 公開日: | 2024-10-23 | 識別子(ID): | (6~{S},9~{a}~{S})-8-(anthracen-9-ylmethyl)-6-[(2~{S})-butan-2-yl]-4,7-bis(oxidanylidene)-~{N}-[4,4,4-tris(fluoranyl)butyl]-3,6,9,9~{a}-tetrahydro-2~{H}-pyrazino[1,2-a]pyrimidine-1-carboxamide |
|
| WS8 | 表記: | (3,5-dimethoxyphenyl)boronic acid | 組成式: | C8 H11 B O4 | SMILES: | COc1cc(cc(OC)c1)B(O)O | InChi: | InChI=1S/C8H11BO4/c1-12-7-3-6(9(10)11)4-8(5-7)13-2/h3-5,10-11H,1-2H3 | 定義日: | 2023-10-11 | 最終更新日: | 2024-10-18 | 公開日: | 2024-10-23 | 識別子(ID): | (3,5-dimethoxyphenyl)boronic acid |
|
| WU3 | 表記: | (2S)-2-dodecylsulfanylpropanoic acid | 組成式: | C15 H30 O2 S | SMILES: | CCCCCCCCCCCCS[CH](C)C(O)=O | InChi: | InChI=1S/C15H30O2S/c1-3-4-5-6-7-8-9-10-11-12-13-18-14(2)15(16)17/h14H,3-13H2,1-2H3,(H,16,17)/t14-/m0/s1 | 定義日: | 2023-10-13 | 最終更新日: | 2024-10-18 | 公開日: | 2024-10-23 | 識別子(ID): | (2~{S})-2-dodecylsulfanylpropanoic acid |
|
| WU8 | 表記: | 3-dodecylsulfanyl-2,2-dimethyl-propanoic acid | 組成式: | C17 H34 O2 S | SMILES: | CCCCCCCCCCCCSCC(C)(C)C(O)=O | InChi: | InChI=1S/C17H34O2S/c1-4-5-6-7-8-9-10-11-12-13-14-20-15-17(2,3)16(18)19/h4-15H2,1-3H3,(H,18,19) | 定義日: | 2023-10-13 | 最終更新日: | 2024-10-18 | 公開日: | 2024-10-23 | 識別子(ID): | 3-dodecylsulfanyl-2,2-dimethyl-propanoic acid |
|
| WWE | 表記: | 3-dodecylsulfanyl-3-methyl-butanoic acid | 組成式: | C17 H34 O2 S | SMILES: | CCCCCCCCCCCCSC(C)(C)CC(O)=O | InChi: | InChI=1S/C17H34O2S/c1-4-5-6-7-8-9-10-11-12-13-14-20-17(2,3)15-16(18)19/h4-15H2,1-3H3,(H,18,19) | 定義日: | 2023-10-16 | 最終更新日: | 2024-10-18 | 公開日: | 2024-10-23 | 識別子(ID): | 3-dodecylsulfanyl-3-methyl-butanoic acid |
|
| WWK | 表記: | 3-dodecylsulfanylpropanoic acid | 組成式: | C15 H30 O2 S | SMILES: | CCCCCCCCCCCCSCCC(O)=O | InChi: | InChI=1S/C15H30O2S/c1-2-3-4-5-6-7-8-9-10-11-13-18-14-12-15(16)17/h2-14H2,1H3,(H,16,17) | 定義日: | 2023-10-16 | 最終更新日: | 2024-10-18 | 公開日: | 2024-10-23 | 識別子(ID): | 3-dodecylsulfanylpropanoic acid |
|
| WXE | 表記: | Macrofusine | 組成式: | C34 H59 N O15 | SMILES: | CCCC[CH](C)[CH](OC(=O)C[CH](CC(O)=O)C(O)=O)[CH](C[CH](C)C[CH](O)CCCC[CH](O)C[CH](O)[CH](C)N)OC(=O)C[CH](CC(O)=O)C(O)=O | InChi: | InChI=1S/C34H59NO15/c1-5-6-9-20(3)32(50-31(44)17-23(34(47)48)15-29(41)42)27(49-30(43)16-22(33(45)46)14-28(39)40)13-19(2)12-24(36)10-7-8-11-25(37)18-26(38)21(4)35/h19-27,32,36-38H,5-18,35H2,1-4H3,(H,39,40)(H,41,42)(H,45,46)(H,47,48)/t19-,20-,21-,22+,23-,24-,25-,26+,27+,32-/m0/s1 | 別名: | (2R)-2-[2-[(5S,6S,7R,9S,11S,16S,18R,19S)-19-azanyl-6-[(3S)-3-carboxy-5-oxidanyl-5-oxidanylidene-pentanoyl]oxy-5,9-dimethyl-11,16,18-tris(oxidanyl)icosan-7-yl]oxy-2-oxidanylidene-ethyl]butanedioic acid | 定義日: | 2023-10-17 | 最終更新日: | 2024-10-18 | 公開日: | 2024-10-23 | 識別子(ID): | (2~{R})-2-[2-[(5~{S},6~{S},7~{R},9~{S},11~{S},16~{S},18~{R},19~{S})-19-azanyl-6-[(3~{S})-3-carboxy-5-oxidanyl-5-oxidanylidene-pentanoyl]oxy-5,9-dimethyl-11,16,18-tris(oxidanyl)icosan-7-yl]oxy-2-oxidanylidene-ethyl]butanedioic acid |
|
| WXN | 表記: | 3-(((2-cycloheptylethyl)(methyl)amino)methyl)-N-methyl-1H-indol-7-amine | 組成式: | C20 H31 N3 | SMILES: | CNc1cccc2c(CN(C)CCC3CCCCCC3)c[nH]c12 | InChi: | InChI=1S/C20H31N3/c1-21-19-11-7-10-18-17(14-22-20(18)19)15-23(2)13-12-16-8-5-3-4-6-9-16/h7,10-11,14,16,21-22H,3-6,8-9,12-13,15H2,1-2H3 | 別名: | 3-[[2-cycloheptylethyl(methyl)amino]methyl]-N-methyl-1H-indol-7-amine | 定義日: | 2023-10-17 | 最終更新日: | 2024-10-18 | 公開日: | 2024-10-23 | 識別子(ID): | 3-[[2-cycloheptylethyl(methyl)amino]methyl]-~{N}-methyl-1~{H}-indol-7-amine |
|
| WXR | 表記: | N-[3-[[2-cycloheptylethyl(methyl)amino]methyl]-1H-indol-7-yl]-N-methyl-methanamide | 組成式: | C21 H31 N3 O | SMILES: | CN(CCC1CCCCCC1)Cc2c[nH]c3c(cccc23)N(C)C=O | InChi: | InChI=1S/C21H31N3O/c1-23(13-12-17-8-5-3-4-6-9-17)15-18-14-22-21-19(18)10-7-11-20(21)24(2)16-25/h7,10-11,14,16-17,22H,3-6,8-9,12-13,15H2,1-2H3 | 定義日: | 2023-10-17 | 最終更新日: | 2024-10-18 | 公開日: | 2024-10-23 | 識別子(ID): | ~{N}-[3-[[2-cycloheptylethyl(methyl)amino]methyl]-1~{H}-indol-7-yl]-~{N}-methyl-methanamide |
|
| A1H2I | 表記: | (2~{S})-2-azanyl-3-[(3~{S})-5-oxidanyl-2-oxidanylidene-1,3-dihydroindol-3-yl]propanoic acid | 組成式: | C11 H12 N2 O4 | SMILES: | N[CH](C[CH]1C(=O)Nc2ccc(O)cc12)C(O)=O | InChi: | InChI=1S/C11H12N2O4/c12-8(11(16)17)4-7-6-3-5(14)1-2-9(6)13-10(7)15/h1-3,7-8,14H,4,12H2,(H,13,15)(H,16,17)/t7-,8-/m0/s1 | 定義日: | 2024-01-18 | 最終更新日: | 2024-10-15 | 公開日: | 2024-05-01 | 識別子(ID): | (2~{S})-2-azanyl-3-[(3~{S})-5-oxidanyl-2-oxidanylidene-1,3-dihydroindol-3-yl]propanoic acid |
|
| U8S | 表記: | 3-[(2S)-2-hydroxy-2,3-dihydro-1H-imidazol-4-yl]-L-alanine | 組成式: | C6 H11 N3 O3 | SMILES: | NC(CC1=CNC(O)N1)C(=O)O | InChi: | InChI=1S/C6H11N3O3/c7-4(5(10)11)1-3-2-8-6(12)9-3/h2,4,6,8-9,12H,1,7H2,(H,10,11)/t4-,6-/m0/s1 | 定義日: | 2022-08-10 | 最終更新日: | 2024-10-15 | 公開日: | 2023-10-18 | 識別子(ID): | 3-[(2S)-2-hydroxy-2,3-dihydro-1H-imidazol-4-yl]-L-alanine |
|
| A | 表記: | ADENOSINE-5'-MONOPHOSPHATE | 組成式: | C10 H14 N5 O7 P | SMILES: | O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O | InChi: | InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 | 定義日: | 1999-07-08 | 最終更新日: | 2024-10-15 | 識別子(ID): | 5'-adenylic acid |
|
| YRD | 表記: | ~{N}-(4-methyl-5-oxidanylidene-[1,2]dithiolo[4,3-b]pyrrol-6-yl)hexanamide | 組成式: | C12 H16 N2 O2 S2 | SMILES: | CCCCCC(=O)NC1=C2SSC=C2N(C)C1=O | InChi: | InChI=1S/C12H16N2O2S2/c1-3-4-5-6-9(15)13-10-11-8(7-17-18-11)14(2)12(10)16/h7H,3-6H2,1-2H3,(H,13,15) | 定義日: | 2023-12-12 | 最終更新日: | 2024-10-11 | 公開日: | 2024-10-16 | 識別子(ID): | ~{N}-(4-methyl-5-oxidanylidene-[1,2]dithiolo[4,3-b]pyrrol-6-yl)hexanamide |
|
| YBR | 表記: | N-methyl-D-glutamic acid | 組成式: | C6 H11 N O4 | SMILES: | CNC(CCC(=O)O)C(=O)O | InChi: | InChI=1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m1/s1 | 定義日: | 2023-01-23 | 最終更新日: | 2024-10-11 | 公開日: | 2024-10-16 | 識別子(ID): | N-methyl-D-glutamic acid |
|
| YRH | 表記: | ~{N}-(5-oxidanylidene-4~{H}-[1,2]dithiolo[4,3-b]pyrrol-6-yl)hexanamide | 組成式: | C11 H14 N2 O2 S2 | SMILES: | CCCCCC(=O)NC1=C2SSC=C2NC1=O | InChi: | InChI=1S/C11H14N2O2S2/c1-2-3-4-5-8(14)13-9-10-7(6-16-17-10)12-11(9)15/h6H,2-5H2,1H3,(H,12,15)(H,13,14) | 定義日: | 2023-12-12 | 最終更新日: | 2024-10-11 | 公開日: | 2024-10-16 | 識別子(ID): | ~{N}-(5-oxidanylidene-4~{H}-[1,2]dithiolo[4,3-b]pyrrol-6-yl)hexanamide |
|