| KKC | 表記: | delta-{1-([2,2'-bipyridin]-5-ylmethyl)pyrrolidine-2,5-dione}bis[2-(2,4-difluorophenyl)pyridine)]iridium(III) | 組成式: | C37 H25 F4 Ir N5 O2 | SMILES: | Fc1cc(F)c(c([Ir+3]c2cc(F)cc(F)c2c3ccccn3)c1)c4ccccn4.O=C5CCC(=O)N5Cc6ccc(nc6)c7ccccn7 | InChi: | InChI=1S/C15H13N3O2.2C11H6F2N.Ir/c19-14-6-7-15(20)18(14)10-11-4-5-13(17-9-11)12-3-1-2-8-16-12 | 定義日: | 2022-09-23 | 最終更新日: | 2023-03-10 | 公開日: | 2023-03-15 |
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| LXI | 表記: | 5'-O-[(R)-(2-amino-1H-imidazol-1-yl)(sulfanyl)phosphoryl]guanosine | 組成式: | C13 H17 N8 O6 P S | SMILES: | Nc1nccn1P(=O)(S)OCC1OC(n2cnc3c2N=C(N)NC3=O)C(O)C1O | InChi: | InChI=1S/C13H17N8O6PS/c14-12-18-9-6(10(24)19-12)17-4-20(9)11-8(23)7(22)5(27-11)3-26-28(25,29)21-2-1-16-13(21)15/h1-2,4-5,7-8,11,22-23H,3H2,(H2,15,16)(H,25,29)(H3,14,18,19,24)/t5-,7-,8-,11-,28-/m1/s1 | 定義日: | 2022-03-09 | 最終更新日: | 2023-03-10 | 公開日: | 2023-03-15 | 識別子(ID): | 5'-O-[(R)-(2-amino-1H-imidazol-1-yl)(sulfanyl)phosphoryl]guanosine |
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| LXR | 表記: | 5'-O-[(S)-(2-amino-1H-imidazol-1-yl)(hydroxy)phosphoryl]adenosine | 組成式: | C13 H17 N8 O6 P | SMILES: | Nc1nccn1P(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O | InChi: | InChI=1S/C13H17N8O6P/c14-10-7-11(18-4-17-10)20(5-19-7)12-9(23)8(22)6(27-12)3-26-28(24,25)21-2-1-16-13(21)15/h1-2,4-6,8-9,12,22-23H,3H2,(H2,15,16)(H,24,25)(H2,14,17,18)/t6-,8-,9-,12-/m1/s1 | 定義日: | 2022-03-09 | 最終更新日: | 2023-03-10 | 公開日: | 2023-03-15 | 識別子(ID): | 5'-O-[(S)-(2-amino-1H-imidazol-1-yl)(hydroxy)phosphoryl]adenosine |
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| M2I | 表記: | [(3S)-3-(1H-tetrazol-5-yl)-2,3-dihydro-1H-indol-1-yl][3-(trifluoromethyl)phenyl]methanone | 組成式: | C17 H12 F3 N5 O | SMILES: | FC(F)(F)c1cccc(c1)C(=O)N1CC(c2nnn[NH]2)c2ccccc12 | InChi: | InChI=1S/C17H12F3N5O/c18-17(19,20)11-5-3-4-10(8-11)16(26)25-9-13(15-21-23-24-22-15)12-6-1-2-7-14(12)25/h1-8,13H,9H2,(H,21,22,23,24)/t13-/m1/s1 | 定義日: | 2022-03-11 | 最終更新日: | 2023-03-10 | 公開日: | 2023-03-15 | 識別子(ID): | [(3S)-3-(1H-tetrazol-5-yl)-2,3-dihydro-1H-indol-1-yl][3-(trifluoromethyl)phenyl]methanone |
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| M53 | 表記: | tert-butyl {(3R)-3-[(1H-tetrazol-5-yl)carbamoyl]-1-[3-(trifluoromethyl)benzoyl]-2,3-dihydro-1H-indol-3-yl}carbamate | 組成式: | C23 H22 F3 N7 O4 | SMILES: | O=C(Nc1nnn[NH]1)C1(NC(=O)OC(C)(C)C)CN(C(=O)c2cccc(c2)C(F)(F)F)c2ccccc21 | InChi: | InChI=1S/C23H22F3N7O4/c1-21(2,3)37-20(36)28-22(18(35)27-19-29-31-32-30-19)12-33(16-10-5-4-9-15(16)22)17(34)13-7-6-8-14(11-13)23(24,25)26/h4-11H,12H2,1-3H3,(H,28,36)(H2,27,29,30,31,32,35)/t22-/m0/s1 | 定義日: | 2022-03-14 | 最終更新日: | 2023-03-10 | 公開日: | 2023-03-15 | 識別子(ID): | tert-butyl {(3R)-3-[(1H-tetrazol-5-yl)carbamoyl]-1-[3-(trifluoromethyl)benzoyl]-2,3-dihydro-1H-indol-3-yl}carbamate |
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| M63 | 表記: | (6S,9R,19S,22R)-N-{[4-(aminomethyl)phenyl]methyl}-22-[(3-chlorobenzene-1-sulfonyl)amino]-3,12,21-trioxo-2,6,9,13,20-pentaazatetracyclo[22.2.2.2~6,9~.2~14,17~]dotriaconta-1(26),14,16,24,27,29-hexaene-19-carboxamide | 組成式: | C42 H49 Cl N8 O6 S | SMILES: | NCc1ccc(cc1)CNC(=O)C1Cc2ccc(NC(=O)CCN3CCN(CCC(=O)Nc4ccc(CC(NS(=O)(=O)c5cccc(Cl)c5)C(=O)N1)cc4)CC3)cc2 | InChi: | InChI=1S/C42H49ClN8O6S/c43-33-2-1-3-36(26-33)58(56,57)49-38-25-30-10-14-35(15-11-30)47-40(53)17-19-51-22-20-50(21-23-51)18-16-39(52)46-34-12-8-29(9-13-34)24-37(48-42(38)55)41(54)45-28-32-6-4-31(27-44)5-7-32/h1-15,26,37-38,49H,16-25,27-28,44H2,(H,45,54)(H,46,52)(H,47,53)(H,48,55)/t37-,38+/m0/s1 | 定義日: | 2022-03-14 | 最終更新日: | 2023-03-10 | 公開日: | 2023-03-15 | 識別子(ID): | (6S,9R,19S,22R)-N-{[4-(aminomethyl)phenyl]methyl}-22-[(3-chlorobenzene-1-sulfonyl)amino]-3,12,21-trioxo-2,6,9,13,20-pentaazatetracyclo[22.2.2.2~6,9~.2~14,17~]dotriaconta-1(26),14,16,24,27,29-hexaene-19-carboxamide |
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| OI2 | 表記: | (2E,4E,6Z,8E)-8-{3-[(2S)-butan-2-yl]-2-(3-methylbutyl)cyclohex-2-en-1-ylidene}-3,7-dimethylocta-2,4,6-trienoic acid | 組成式: | C25 H38 O2 | SMILES: | CCC(C)C=1CCCC(=C/C(/C)=CC=CC(C)=CC(=O)O)C=1CCC(C)C | InChi: | InChI=1S/C25H38O2/c1-7-21(6)23-13-9-12-22(24(23)15-14-18(2)3)16-19(4)10-8-11-20(5)17-25(26)27/h8,10-11,16-18,21H,7,9,12-15H2,1-6H3,(H,26,27)/b11-8+,19-10-,20-17+,22-16+/t21-/m0/s1 | 定義日: | 2022-05-03 | 最終更新日: | 2023-03-10 | 公開日: | 2023-03-15 | 識別子(ID): | (2E,4E,6Z,8E)-8-{3-[(2S)-butan-2-yl]-2-(3-methylbutyl)cyclohex-2-en-1-ylidene}-3,7-dimethylocta-2,4,6-trienoic acid |
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| OI5 | 表記: | (2E,4E,6Z,8E)-3,7-dimethyl-8-[2-(3-methylbutyl)-3-propylcyclohex-2-en-1-ylidene]octa-2,4,6-trienoic acid | 組成式: | C24 H36 O2 | SMILES: | CCCC=1CCCC(=C/C(/C)=CC=CC(C)=CC(=O)O)C=1CCC(C)C | InChi: | InChI=1S/C24H36O2/c1-6-9-21-12-8-13-22(23(21)15-14-18(2)3)16-19(4)10-7-11-20(5)17-24(25)26/h7,10-11,16-18H,6,8-9,12-15H2,1-5H3,(H,25,26)/b11-7+,19-10-,20-17+,22-16+ | 定義日: | 2022-05-03 | 最終更新日: | 2023-03-10 | 公開日: | 2023-03-15 | 識別子(ID): | (2E,4E,6Z,8E)-3,7-dimethyl-8-[2-(3-methylbutyl)-3-propylcyclohex-2-en-1-ylidene]octa-2,4,6-trienoic acid |
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| 7NR | 表記: | 9-Hydroxyoctadecanoic acid | 組成式: | C18 H36 O3 | SMILES: | CCCCCCCCC[CH](O)CCCCCCCC(O)=O | InChi: | InChI=1S/C18H36O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/t17-/m0/s1 | 別名: | 9-Hydroxystearic acid | 定義日: | 2023-02-16 | 最終更新日: | 2023-03-10 | 公開日: | 2023-03-15 | 識別子(ID): | (9~{S})-9-oxidanyloctadecanoic acid |
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| IRQ | 表記: | lambda-{1-([2,2'-bipyridin]-5-ylmethyl)pyrrolidine-2,5-dione}bis[2-(2,4-difluorophenyl)pyridine)]iridium(III) | 組成式: | C37 H25 F4 Ir N5 O2 | SMILES: | Fc1cc(F)c(c([Ir+3]c2cc(F)cc(F)c2c3ccccn3)c1)c4ccccn4.O=C5CCC(=O)N5Cc6ccc(nc6)c7ccccn7 | InChi: | InChI=1S/C15H13N3O2.2C11H6F2N.Ir/c19-14-6-7-15(20)18(14)10-11-4-5-13(17-9-11)12-3-1-2-8-16-12 | 定義日: | 2022-08-27 | 最終更新日: | 2023-03-10 | 公開日: | 2023-03-15 |
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| 05A | 表記: | [(1R,3R,4R,7S)-3-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-7-[2-[[(1S,3R,4R,7S)-3-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-7-oxidanyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methylamino]-2-oxidanylidene-ethyl]-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl dihydrogen phosphate | 組成式: | C24 H30 N5 O14 P | SMILES: | CC1=CN([CH]2O[C]3(CNC(=O)C[CH]4[CH]5OC[C]4(CO[P](O)(O)=O)O[CH]5N6C=C(C)C(=O)NC6=O)CO[CH]2[CH]3O)C(=O)NC1=O | InChi: | InChI=1S/C24H30N5O14P/c1-10-4-28(21(34)26-17(10)32)19-14-12(24(43-19,8-39-14)9-41-44(36,37)38)3-13(30)25-6-23-7-40-15(16(23)31)20(42-23)29-5-11(2)18(33)27-22(29)35/h4-5,12,14-16,19-20,31H,3,6-9H2,1-2H3,(H,25,30)(H,26,32,34)(H,27,33,35)(H2,36,37,38)/t12-,14+,15+,16-,19+,20+,23-,24+/m0/s1 | 定義日: | 2021-05-28 | 最終更新日: | 2023-03-09 | 公開日: | 2022-08-03 | 識別子(ID): | [(1~{R},3~{R},4~{R},7~{S})-3-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-7-[2-[[(1~{S},3~{R},4~{R},7~{S})-3-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-7-oxidanyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methylamino]-2-oxidanylidene-ethyl]-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl dihydrogen phosphate |
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| 05H | 表記: | [(1R,3R,4R,7S)-3-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-7-[2-[[(2R,3S,5R)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methylamino]-2-oxidanylidene-ethyl]-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl dihydrogen phosphate | 組成式: | C23 H30 N5 O13 P | SMILES: | CC1=CN([CH]2C[CH](O)[CH](CNC(=O)C[CH]3[CH]4OC[C]3(CO[P](O)(O)=O)O[CH]4N5C=C(C)C(=O)NC5=O)O2)C(=O)NC1=O | InChi: | InChI=1S/C23H30N5O13P/c1-10-6-27(21(33)25-18(10)31)16-4-13(29)14(40-16)5-24-15(30)3-12-17-20(28-7-11(2)19(32)26-22(28)34)41-23(12,8-38-17)9-39-42(35,36)37/h6-7,12-14,16-17,20,29H,3-5,8-9H2,1-2H3,(H,24,30)(H,25,31,33)(H,26,32,34)(H2,35,36,37)/t12-,13-,14+,16+,17+,20+,23+/m0/s1 | 定義日: | 2021-05-28 | 最終更新日: | 2023-03-09 | 公開日: | 2022-08-03 | 識別子(ID): | [(1~{R},3~{R},4~{R},7~{S})-3-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-7-[2-[[(2~{R},3~{S},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methylamino]-2-oxidanylidene-ethyl]-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl dihydrogen phosphate |
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| 05K | 表記: | [(2S,3R,5R)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-[2-[[(2R,3S,5R)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methylamino]-2-oxidanylidene-ethyl]oxolan-2-yl]methyl dihydrogen phosphate | 組成式: | C22 H30 N5 O12 P | SMILES: | CC1=CN([CH]2C[CH](O)[CH](CNC(=O)C[CH]3C[CH](O[CH]3CO[P](O)(O)=O)N4C=C(C)C(=O)NC4=O)O2)C(=O)NC1=O | InChi: | InChI=1S/C22H30N5O12P/c1-10-7-26(21(32)24-19(10)30)17-4-12(15(39-17)9-37-40(34,35)36)3-16(29)23-6-14-13(28)5-18(38-14)27-8-11(2)20(31)25-22(27)33/h7-8,12-15,17-18,28H,3-6,9H2,1-2H3,(H,23,29)(H,24,30,32)(H,25,31,33)(H2,34,35,36)/t12-,13-,14+,15+,17+,18+/m0/s1 | 定義日: | 2021-05-28 | 最終更新日: | 2023-03-09 | 公開日: | 2022-08-03 | 識別子(ID): | [(2~{S},3~{R},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-[2-[[(2~{R},3~{S},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methylamino]-2-oxidanylidene-ethyl]oxolan-2-yl]methyl dihydrogen phosphate |
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| WMK | 表記: | (1R,2S,3S,4R,5R,9S,11S,12S,14R)-7-amino-2,4,12-trihydroxy-2-(hydroxymethyl)-10,13,15-trioxa-6,8-diazapentacyclo[7.4.1.1~3,12~.0~5,11~.0~5,14~]pentadec-7-en-8-ium (non-preferred name) | 組成式: | C11 H15 N3 O7 | SMILES: | NC=1NC23C(O)C4OC5(O)OC(C2C(OC35)N=1)C4(O)CO | InChi: | InChI=1S/C11H15N3O7/c12-8-13-6-2-4-9(17,1-15)5-3(16)10(2,14-8)7(19-6)11(18,20-4)21-5/h2-7,15-18H,1H2,(H3,12,13,14)/t2-,3+,4-,5+,6+,7+,9+,10-,11+/m1/s1 | 別名: | 4,9-anhydro-tetrodotoxin | 定義日: | 2022-09-29 | 最終更新日: | 2023-03-03 | 公開日: | 2023-03-08 | 識別子(ID): | (1R,2S,3S,4R,5R,9S,11S,12S,14R)-7-amino-2-(hydroxymethyl)-10,13,15-trioxa-6,8-diazapentacyclo[7.4.1.1~3,12~.0~5,11~.0~5,14~]pentadec-7-ene-2,4,12-triol (non-preferred name) |
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| YK3 | 表記: | tert-butyl [(6S,10P)-4-{4-[(ethanesulfonyl)amino]phenyl}-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetate | 組成式: | C25 H31 N5 O4 S2 | SMILES: | CCS(=O)(=O)Nc1ccc(cc1)C1=NC(CC(=O)OC(C)(C)C)c2nnc(C)n2c2sc(C)c(C)c21 | InChi: | InChI=1S/C25H31N5O4S2/c1-8-36(32,33)29-18-11-9-17(10-12-18)22-21-14(2)15(3)35-24(21)30-16(4)27-28-23(30)19(26-22)13-20(31)34-25(5,6)7/h9-12,19,29H,8,13H2,1-7H3/t19-/m0/s1 | 定義日: | 2023-02-09 | 最終更新日: | 2023-03-03 | 公開日: | 2023-03-08 | 識別子(ID): | tert-butyl [(6S,10P)-4-{4-[(ethanesulfonyl)amino]phenyl}-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetate |
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| YN9 | 表記: | 3-{4-[(4-fluoro-4'-methyl[1,1'-biphenyl]-2-yl)methoxy]phenyl}propanoic acid | 組成式: | C23 H21 F O3 | SMILES: | Cc1ccc(cc1)c1ccc(F)cc1COc1ccc(cc1)CCC(=O)O | InChi: | InChI=1S/C23H21FO3/c1-16-2-7-18(8-3-16)22-12-9-20(24)14-19(22)15-27-21-10-4-17(5-11-21)6-13-23(25)26/h2-5,7-12,14H,6,13,15H2,1H3,(H,25,26) | 定義日: | 2023-02-13 | 最終更新日: | 2023-03-03 | 公開日: | 2023-03-08 | 識別子(ID): | 3-{4-[(4-fluoro-4'-methyl[1,1'-biphenyl]-2-yl)methoxy]phenyl}propanoic acid |
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| UKR | 表記: | 1-{[(3S,4S)-3-({4-[2-(4-fluorobenzene-1-sulfonyl)ethyl]piperidin-1-yl}methyl)-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl}cyclopentane-1-carboxylic acid | 組成式: | C31 H40 F2 N2 O4 S | SMILES: | Fc1ccc(cc1)S(=O)(=O)CCC1CCN(CC1)CC1CN(CC2(CCCC2)C(=O)O)CC1c1cccc(F)c1 | InChi: | InChI=1S/C31H40F2N2O4S/c32-26-6-8-28(9-7-26)40(38,39)17-12-23-10-15-34(16-11-23)19-25-20-35(22-31(30(36)37)13-1-2-14-31)21-29(25)24-4-3-5-27(33)18-24/h3-9,18,23,25,29H,1-2,10-17,19-22H2,(H,36,37)/t25-,29+/m0/s1 | 定義日: | 2022-08-22 | 最終更新日: | 2023-03-03 | 公開日: | 2023-03-08 | 識別子(ID): | 1-{[(3S,4S)-3-({4-[2-(4-fluorobenzene-1-sulfonyl)ethyl]piperidin-1-yl}methyl)-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl}cyclopentane-1-carboxylic acid |
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| UL0 | 表記: | 1-{[(3S,4S)-3-(3-fluorophenyl)-4-{[4-(1,3,4-triethyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}pyrrolidin-1-yl]methyl}cyclopentane-1-carboxylic acid | 組成式: | C32 H47 F N4 O2 | SMILES: | CCc1nn(CC)c(c1CC)C1CCN(CC2CN(CC3(CCCC3)C(=O)O)CC2c2cccc(F)c2)CC1 | InChi: | InChI=1S/C32H47FN4O2/c1-4-27-29(5-2)34-37(6-3)30(27)23-12-16-35(17-13-23)19-25-20-36(22-32(31(38)39)14-7-8-15-32)21-28(25)24-10-9-11-26(33)18-24/h9-11,18,23,25,28H,4-8,12-17,19-22H2,1-3H3,(H,38,39)/t25-,28+/m0/s1 | 定義日: | 2022-08-22 | 最終更新日: | 2023-03-03 | 公開日: | 2023-03-08 | 識別子(ID): | 1-{[(3S,4S)-3-(3-fluorophenyl)-4-{[4-(1,3,4-triethyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}pyrrolidin-1-yl]methyl}cyclopentane-1-carboxylic acid |
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| WIK | 表記: | (5P)-5-(4'-methyl[1,1'-biphenyl]-2-yl)-1H-tetrazole | 組成式: | C14 H12 N4 | SMILES: | Cc1ccc(cc1)c1ccccc1c1nnn[NH]1 | InChi: | InChI=1S/C14H12N4/c1-10-6-8-11(9-7-10)12-4-2-3-5-13(12)14-15-17-18-16-14/h2-9H,1H3,(H,15,16,17,18) | 定義日: | 2022-09-13 | 最終更新日: | 2023-03-03 | 公開日: | 2023-03-08 | 識別子(ID): | (5P)-5-(4'-methyl[1,1'-biphenyl]-2-yl)-1H-tetrazole |
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| WJK | 表記: | (2S)-2-ethyl-4-{[(2'M)-2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine | 組成式: | C23 H22 N6 O | SMILES: | CCC1CN(Cc2ccc(cc2)c2ccccc2c2nnn[NH]2)c2ncccc2O1 | InChi: | InChI=1S/C23H22N6O/c1-2-18-15-29(23-21(30-18)8-5-13-24-23)14-16-9-11-17(12-10-16)19-6-3-4-7-20(19)22-25-27-28-26-22/h3-13,18H,2,14-15H2,1H3,(H,25,26,27,28)/t18-/m0/s1 | 定義日: | 2022-09-14 | 最終更新日: | 2023-03-03 | 公開日: | 2023-03-08 | 識別子(ID): | (2S)-2-ethyl-4-{[(2'M)-2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine |
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| SWU | 表記: | (4-methyl-2-oxidanylidene-chromen-7-yl)methanesulfonamide | 組成式: | C11 H11 N O4 S | SMILES: | CC1=CC(=O)Oc2cc(C[S](N)(=O)=O)ccc12 | InChi: | InChI=1S/C11H11NO4S/c1-7-4-11(13)16-10-5-8(2-3-9(7)10)6-17(12,14)15/h2-5H,6H2,1H3,(H2,12,14,15) | 定義日: | 2022-12-20 | 最終更新日: | 2023-03-03 | 公開日: | 2023-03-08 | 識別子(ID): | (4-methyl-2-oxidanylidene-chromen-7-yl)methanesulfonamide |
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| SXL | 表記: | bis(fluoranyl)-(4-methyl-2-oxidanylidene-chromen-7-yl)methanesulfonamide | 組成式: | C11 H9 F2 N O4 S | SMILES: | CC1=CC(=O)Oc2cc(ccc12)C(F)(F)[S](N)(=O)=O | InChi: | InChI=1S/C11H9F2NO4S/c1-6-4-10(15)18-9-5-7(2-3-8(6)9)11(12,13)19(14,16)17/h2-5H,1H3,(H2,14,16,17) | 定義日: | 2022-12-20 | 最終更新日: | 2023-03-03 | 公開日: | 2023-03-08 | 識別子(ID): | bis(fluoranyl)-(4-methyl-2-oxidanylidene-chromen-7-yl)methanesulfonamide |
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| T6B | 表記: | [5-(1-methylpyrrolo[2,3-b]pyridin-4-yl)furan-2-yl]-morpholin-4-yl-methanone | 組成式: | C17 H17 N3 O3 | SMILES: | Cn1ccc2c(ccnc12)c3oc(cc3)C(=O)N4CCOCC4 | InChi: | InChI=1S/C17H17N3O3/c1-19-7-5-13-12(4-6-18-16(13)19)14-2-3-15(23-14)17(21)20-8-10-22-11-9-20/h2-7H,8-11H2,1H3 | 別名: | 1-methyl-4-[5-(morpholin-4-ylcarbonyl)-2-furyl]-1H-pyrrolo[2,3-b]pyridine | 定義日: | 2022-12-21 | 最終更新日: | 2023-03-03 | 公開日: | 2023-03-08 | 識別子(ID): | [5-(1-methylpyrrolo[2,3-b]pyridin-4-yl)furan-2-yl]-morpholin-4-yl-methanone |
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| TIE | 表記: | (3R)-1-[2-(4-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]-N-{[4-(methylsulfanyl)phenyl]methyl}piperidine-3-carboxamide | 組成式: | C26 H28 N6 O S | SMILES: | CSc1ccc(cc1)CNC(=O)C1CCCN(C1)c1ncnc2nn(cc12)c1ccc(C)cc1 | InChi: | InChI=1S/C26H28N6OS/c1-18-5-9-21(10-6-18)32-16-23-24(30-32)28-17-29-25(23)31-13-3-4-20(15-31)26(33)27-14-19-7-11-22(34-2)12-8-19/h5-12,16-17,20H,3-4,13-15H2,1-2H3,(H,27,33)/t20-/m1/s1 | 定義日: | 2022-07-25 | 最終更新日: | 2023-03-03 | 公開日: | 2023-03-08 | 識別子(ID): | (3R)-1-[2-(4-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]-N-{[4-(methylsulfanyl)phenyl]methyl}piperidine-3-carboxamide |
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| TIW | 表記: | (3S)-1-[2-(4-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]-N-{[4-(methylsulfanyl)phenyl]methyl}piperidine-3-carboxamide | 組成式: | C26 H28 N6 O S | SMILES: | CSc1ccc(cc1)CNC(=O)C1CCCN(C1)c1ncnc2nn(cc12)c1ccc(C)cc1 | InChi: | InChI=1S/C26H28N6OS/c1-18-5-9-21(10-6-18)32-16-23-24(30-32)28-17-29-25(23)31-13-3-4-20(15-31)26(33)27-14-19-7-11-22(34-2)12-8-19/h5-12,16-17,20H,3-4,13-15H2,1-2H3,(H,27,33)/t20-/m0/s1 | 定義日: | 2022-07-25 | 最終更新日: | 2023-03-03 | 公開日: | 2023-03-08 | 識別子(ID): | (3S)-1-[2-(4-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]-N-{[4-(methylsulfanyl)phenyl]methyl}piperidine-3-carboxamide |
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