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8DW
8DW
表記:5-[5-(dimethylcarbamoyl)pyridin-3-yl]-3-(5-fluorosulfonyloxy-2-methoxy-phenyl)-1H-pyrrolo[2,3-b]pyridine
組成式:C22 H19 F N4 O5 S
SMILES:COc1ccc(O[S](F)(=O)=O)cc1c2c[nH]c3ncc(cc23)c4cncc(c4)C(=O)N(C)C
InChi:InChI=1S/C22H19FN4O5S/c1-27(2)22(28)15-6-13(9-24-10-15)14-7-18-19(12-26-21(18)25-11-14)17-8-16(32-33(23,29)30)4-5-20(17)31-3/h4-12H,1-3H3,(H,25,26)
定義日:2021-12-09
最終更新日:2022-04-22
公開日:2022-04-27
識別子（ID）:5-[5-(dimethylcarbamoyl)pyridin-3-yl]-3-(5-fluorosulfonyloxy-2-methoxy-phenyl)-1~{H}-pyrrolo[2,3-b]pyridine
0WQ
0WQ
表記:Z-2-(3-bromophenyl) propanal oxime
組成式:C9 H10 Br N O
SMILES:C[CH](C=NO)c1cccc(Br)c1
InChi:InChI=1S/C9H10BrNO/c1-7(6-11-12)8-3-2-4-9(10)5-8/h2-7,12H,1H3/b11-6-/t7-/m0/s1
定義日:2021-06-16
最終更新日:2022-04-22
公開日:2022-04-27
識別子（ID）:(~{N}~{Z})-~{N}-[(2~{R})-2-(3-bromophenyl)propylidene]hydroxylamine
M4U
M4U
表記:(5P)-2-[(3,5-dimethoxyphenyl)methyl]-7-[(2-methyl-1H-imidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-3,4-dihydroisoquinolin-1(2H)-one
組成式:C28 H28 F3 N5 O3
SMILES:FC(F)(F)c1nn(C)cc1c1cc(Cn2ccnc2C)cc2C(=O)N(Cc3cc(OC)cc(OC)c3)CCc12
InChi:InChI=1S/C28H28F3N5O3/c1-17-32-6-8-35(17)14-19-11-23(25-16-34(2)33-26(25)28(29,30)31)22-5-7-36(27(37)24(22)12-19)15-18-9-20(38-3)13-21(10-18)39-4/h6,8-13,16H,5,7,14-15H2,1-4H3
定義日:2022-03-14
最終更新日:2022-04-22
公開日:2022-04-27
識別子（ID）:(5P)-2-[(3,5-dimethoxyphenyl)methyl]-7-[(2-methyl-1H-imidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-3,4-dihydroisoquinolin-1(2H)-one
9I6
9I6
表記:(2S,3R)-2-azanyl-N-[5-(7-bromanyl-6-chloranyl-4-oxidanylidene-quinazolin-3-yl)pentyl]-3-oxidanyl-N-[[3-(1-oxidanylidene-2,3-dihydroisoindol-5-yl)phenyl]methyl]butanamide
組成式:C32 H33 Br Cl N5 O4
SMILES:C[CH](O)[CH](N)C(=O)N(CCCCCN1C=Nc2cc(Br)c(Cl)cc2C1=O)Cc3cccc(c3)c4ccc5C(=O)NCc5c4
InChi:InChI=1S/C32H33BrClN5O4/c1-19(40)29(35)32(43)38(10-3-2-4-11-39-18-37-28-15-26(33)27(34)14-25(28)31(39)42)17-20-6-5-7-21(12-20)22-8-9-24-23(13-22)16-36-30(24)41/h5-9,12-15,18-19,29,40H,2-4,10-11,16-17,35H2,1H3,(H,36,41)/t19-,29+/m1/s1
定義日:2022-01-18
最終更新日:2022-04-22
公開日:2022-04-27
識別子（ID）:(2~{S},3~{R})-2-azanyl-~{N}-[5-(7-bromanyl-6-chloranyl-4-oxidanylidene-quinazolin-3-yl)pentyl]-3-oxidanyl-~{N}-[[3-(1-oxidanylidene-2,3-dihydroisoindol-5-yl)phenyl]methyl]butanamide
9I9
9I9
表記:(2S,3R)-2-azanyl-N-[(1R)-2-[3-[6,7-bis(chloranyl)-4-oxidanylidene-quinazolin-3-yl]propanoylamino]-1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-3-oxidanyl-butanamide
組成式:C30 H28 Cl2 F3 N5 O4
SMILES:C[CH](O)[CH](N)C(=O)N[CH](CNC(=O)CCN1C=Nc2cc(Cl)c(Cl)cc2C1=O)c3cccc(c3)c4ccc(cc4)C(F)(F)F
InChi:InChI=1S/C30H28Cl2F3N5O4/c1-16(41)27(36)28(43)39-25(19-4-2-3-18(11-19)17-5-7-20(8-6-17)30(33,34)35)14-37-26(42)9-10-40-15-38-24-13-23(32)22(31)12-21(24)29(40)44/h2-8,11-13,15-16,25,27,41H,9-10,14,36H2,1H3,(H,37,42)(H,39,43)/t16-,25+,27+/m1/s1
定義日:2022-01-18
最終更新日:2022-04-22
公開日:2022-04-27
識別子（ID）:(2~{S},3~{R})-2-azanyl-~{N}-[(1~{R})-2-[3-[6,7-bis(chloranyl)-4-oxidanylidene-quinazolin-3-yl]propanoylamino]-1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-3-oxidanyl-butanamide
9IC
9IC
表記:(2S,3R)-2-azanyl-N-[(1R)-2-[3-(7-bromanyl-6-chloranyl-4-oxidanylidene-quinazolin-3-yl)propanoylamino]-1-(3-phenylphenyl)ethyl]-3-oxidanyl-butanamide
組成式:C29 H29 Br Cl N5 O4
SMILES:C[CH](O)[CH](N)C(=O)N[CH](CNC(=O)CCN1C=Nc2cc(Br)c(Cl)cc2C1=O)c3cccc(c3)c4ccccc4
InChi:InChI=1S/C29H29BrClN5O4/c1-17(37)27(32)28(39)35-25(20-9-5-8-19(12-20)18-6-3-2-4-7-18)15-33-26(38)10-11-36-16-34-24-14-22(30)23(31)13-21(24)29(36)40/h2-9,12-14,16-17,25,27,37H,10-11,15,32H2,1H3,(H,33,38)(H,35,39)/t17-,25+,27+/m1/s1
定義日:2022-01-18
最終更新日:2022-04-22
公開日:2022-04-27
識別子（ID）:(2~{S},3~{R})-2-azanyl-~{N}-[(1~{R})-2-[3-(7-bromanyl-6-chloranyl-4-oxidanylidene-quinazolin-3-yl)propanoylamino]-1-(3-phenylphenyl)ethyl]-3-oxidanyl-butanamide
1V7
1V7
表記:2-(4-bromanyl-3-oxidanyl-phenyl)-1-[(1R)-2-[2-(2-tert-butylphenoxy)ethanoylamino]-1-(3,4-dimethoxyphenyl)ethyl]-N-methyl-benzimidazole-5-carboxamide
組成式:C37 H39 Br N4 O6
SMILES:CNC(=O)c1ccc2n([CH](CNC(=O)COc3ccccc3C(C)(C)C)c4ccc(OC)c(OC)c4)c(nc2c1)c5ccc(Br)c(O)c5
InChi:InChI=1S/C37H39BrN4O6/c1-37(2,3)25-9-7-8-10-31(25)48-21-34(44)40-20-29(22-13-16-32(46-5)33(19-22)47-6)42-28-15-12-24(36(45)39-4)17-27(28)41-35(42)23-11-14-26(38)30(43)18-23/h7-19,29,43H,20-21H2,1-6H3,(H,39,45)(H,40,44)/t29-/m0/s1
定義日:2022-01-24
最終更新日:2022-04-22
公開日:2022-04-27
識別子（ID）:2-(4-bromanyl-3-oxidanyl-phenyl)-1-[(1~{R})-2-[2-(2-~{tert}-butylphenoxy)ethanoylamino]-1-(3,4-dimethoxyphenyl)ethyl]-~{N}-methyl-benzimidazole-5-carboxamide
2I3
2I3
表記:6-chloranylimidazo[2,1-b][1,3]thiazole
組成式:C5 H3 Cl N2 S
SMILES:Clc1cn2ccsc2n1
InChi:InChI=1S/C5H3ClN2S/c6-4-3-8-1-2-9-5(8)7-4/h1-3H
定義日:2022-01-26
最終更新日:2022-04-22
公開日:2022-04-27
識別子（ID）:6-chloranylimidazo[2,1-b][1,3]thiazole
BJR
BJR
表記:(4S,7R)-7-[(hexadecanoyloxy)methyl]-4-hydroxy-N,N,N-trimethyl-4,9-dioxo-3,5,8-trioxa-4lambda~5~-phosphahexacosan-1-aminium
組成式:C42 H85 N O8 P
SMILES:O(C(COP(=O)(O)OCC[N+](C)(C)C)COC(=O)CCCCCCCCCCCCCCC)C(CCCCCCCCCCCCCCCCC)=O
InChi:InChI=1S/C42H84NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h40H,6-39H2,1-5H3/p+1/t40-/m1/s1
定義日:2019-02-07
最終更新日:2022-04-22
公開日:2022-04-27
識別子（ID）:(4S,7R)-7-[(hexadecanoyloxy)methyl]-4-hydroxy-N,N,N-trimethyl-4,9-dioxo-3,5,8-trioxa-4lambda~5~-phosphahexacosan-1-aminium
6QI
6QI
表記:[(6R)-6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone
組成式:C26 H31 N3 O3
SMILES:COc1ccc(cc1)C2(CCCC2)C(=O)N3CCOC[CH](C3)Cc4cccc5[nH]ncc45
InChi:InChI=1S/C26H31N3O3/c1-31-22-9-7-21(8-10-22)26(11-2-3-12-26)25(30)29-13-14-32-18-19(17-29)15-20-5-4-6-24-23(20)16-27-28-24/h4-10,16,19H,2-3,11-15,17-18H2,1H3,(H,27,28)/t19-/m1/s1
定義日:2021-09-27
最終更新日:2022-04-22
公開日:2022-04-27
識別子（ID）:[(6~{R})-6-(1~{H}-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone
6TI
6TI
表記:(2R)-N-(2H-indazol-4-yl)-1-[1-(4-methoxyphenyl)cyclopentyl]carbonyl-pyrrolidine-2-carboxamide
組成式:C25 H28 N4 O3
SMILES:COc1ccc(cc1)C2(CCCC2)C(=O)N3CCC[CH]3C(=O)Nc4cccc5[nH]ncc45
InChi:InChI=1S/C25H28N4O3/c1-32-18-11-9-17(10-12-18)25(13-2-3-14-25)24(31)29-15-5-8-22(29)23(30)27-20-6-4-7-21-19(20)16-26-28-21/h4,6-7,9-12,16,22H,2-3,5,8,13-15H2,1H3,(H,26,28)(H,27,30)/t22-/m1/s1
定義日:2021-09-27
最終更新日:2022-04-22
公開日:2022-04-27
識別子（ID）:(2~{R})-~{N}-(1~{H}-indazol-4-yl)-1-[1-(4-methoxyphenyl)cyclopentyl]carbonyl-pyrrolidine-2-carboxamide
05E
05E
表記:2-azanylethyl [(2~{S},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl] hydrogen phosphate
組成式:C8 H18 N O9 P
SMILES:NCCO[P](O)(=O)O[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O
InChi:InChI=1S/C8H18NO9P/c9-1-2-16-19(14,15)18-7-6(12)5(11)4(3-10)17-8(7)13/h4-8,10-13H,1-3,9H2,(H,14,15)/t4-,5-,6+,7+,8+/m1/s1
定義日:2022-01-19
最終更新日:2022-04-22
公開日:2022-04-27
識別子（ID）:2-azanylethyl [(2~{S},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl] hydrogen phosphate
06O
06O
表記:[(2~{R})-1-hexadecanoyloxy-3-[[(1~{S},2~{R},3~{R},4~{S},5~{S},6~{R})-2-hexadecanoyloxy-3,4,5,6-tetrakis(oxidanyl)cyclohexyl]oxy-oxidanyl-phosphoryl]oxy-propan-2-yl] (9~{Z},11~{Z})-octadeca-9,11-dienoate
組成式:C59 H109 O14 P
SMILES:CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CC=CCCCCCC
InChi:InChI=1S/C59H109O14P/c1-4-7-10-13-16-19-22-25-26-29-32-34-37-40-43-46-52(61)71-50(48-69-51(60)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2)49-70-74(67,68)73-59-57(66)55(64)54(63)56(65)58(59)72-53(62)47-44-41-38-35-31-28-24-21-18-15-12-9-6-3/h19,22,25-26,50,54-59,63-66H,4-18,20-21,23-24,27-49H2,1-3H3,(H,67,68)/b22-19-,26-25-/t50-,54+,55+,56-,57-,58-,59+/m1/s1
定義日:2022-01-19
最終更新日:2022-04-22
公開日:2022-04-27
識別子（ID）:[(2~{R})-1-hexadecanoyloxy-3-[[(1~{S},2~{R},3~{R},4~{S},5~{S},6~{R})-2-hexadecanoyloxy-3,4,5,6-tetrakis(oxidanyl)cyclohexyl]oxy-oxidanyl-phosphoryl]oxy-propan-2-yl] (9~{Z},11~{Z})-octadeca-9,11-dienoate
8IW
8IW
表記:5-[3-(5-methanoyl-2-methoxy-4-oxidanyl-phenyl)-1~{H}-pyrrolo[2,3-b]pyridin-5-yl]-~{N},~{N}-dimethyl-pyridine-3-carboxamide
組成式:C23 H20 N4 O4
SMILES:COc1cc(O)c(C=O)cc1c2c[nH]c3ncc(cc23)c4cncc(c4)C(=O)N(C)C
InChi:InChI=1S/C23H20N4O4/c1-27(2)23(30)15-4-13(8-24-9-15)14-5-18-19(11-26-22(18)25-10-14)17-6-16(12-28)20(29)7-21(17)31-3/h4-12,29H,1-3H3,(H,25,26)
定義日:2021-12-17
最終更新日:2022-04-22
公開日:2022-04-27
識別子（ID）:5-[3-(5-methanoyl-2-methoxy-4-oxidanyl-phenyl)-1~{H}-pyrrolo[2,3-b]pyridin-5-yl]-~{N},~{N}-dimethyl-pyridine-3-carboxamide
D4C
D4C
表記:7-[(2-fluorophenyl)methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine
組成式:C17 H14 F N5
SMILES:Nc1nc(N)c2c(ccc3n(Cc4ccccc4F)ccc23)n1
InChi:InChI=1S/C17H14FN5/c18-12-4-2-1-3-10(12)9-23-8-7-11-14(23)6-5-13-15(11)16(19)22-17(20)21-13/h1-8H,9H2,(H4,19,20,21,22)
定義日:2019-06-21
最終更新日:2022-04-22
公開日:2022-04-27
識別子（ID）:7-[(2-fluorophenyl)methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine
29I
29I
表記:(phenylmethyl) N-[(2R)-2-[2-(4-bromanyl-3-oxidanyl-phenyl)-5-(methylcarbamoyl)benzimidazol-1-yl]-2-(3,4-dimethoxyphenyl)ethyl]carbamate
組成式:C33 H31 Br N4 O6
SMILES:CNC(=O)c1ccc2n([CH](CNC(=O)OCc3ccccc3)c4ccc(OC)c(OC)c4)c(nc2c1)c5ccc(Br)c(O)c5
InChi:InChI=1S/C33H31BrN4O6/c1-35-32(40)23-10-13-26-25(15-23)37-31(22-9-12-24(34)28(39)16-22)38(26)27(21-11-14-29(42-2)30(17-21)43-3)18-36-33(41)44-19-20-7-5-4-6-8-20/h4-17,27,39H,18-19H2,1-3H3,(H,35,40)(H,36,41)/t27-/m0/s1
定義日:2022-01-26
最終更新日:2022-04-22
公開日:2022-04-27
識別子（ID）:(phenylmethyl) ~{N}-[(2~{R})-2-[2-(4-bromanyl-3-oxidanyl-phenyl)-5-(methylcarbamoyl)benzimidazol-1-yl]-2-(3,4-dimethoxyphenyl)ethyl]carbamate
E58
E58
表記:(2-methoxy-4-methoxycarbonyl-phenyl) 5-nitrofuran-2-carboxylate
組成式:C14 H11 N O8
SMILES:COC(=O)c1ccc(OC(=O)c2oc(cc2)[N+]([O-])=O)c(OC)c1
InChi:InChI=1S/C14H11NO8/c1-20-11-7-8(13(16)21-2)3-4-9(11)23-14(17)10-5-6-12(22-10)15(18)19/h3-7H,1-2H3
定義日:2022-04-18
最終更新日:2022-04-22
公開日:2022-04-27
識別子（ID）:(2-methoxy-4-methoxycarbonyl-phenyl) 5-nitrofuran-2-carboxylate
E6I
E6I
表記:ethyl 4-bromanyl-5-nitro-furan-2-carboxylate
組成式:C7 H6 Br N O5
SMILES:CCOC(=O)c1oc(c(Br)c1)[N+]([O-])=O
InChi:InChI=1S/C7H6BrNO5/c1-2-13-7(10)5-3-4(8)6(14-5)9(11)12/h3H,2H2,1H3
定義日:2022-04-18
最終更新日:2022-04-22
公開日:2022-04-27
識別子（ID）:ethyl 4-bromanyl-5-nitro-furan-2-carboxylate
E81
E81
表記:[4-(hydroxymethyl)phenyl] 5-nitrothiophene-2-carboxylate
組成式:C12 H9 N O5 S
SMILES:OCc1ccc(OC(=O)c2sc(cc2)[N+]([O-])=O)cc1
InChi:InChI=1S/C12H9NO5S/c14-7-8-1-3-9(4-2-8)18-12(15)10-5-6-11(19-10)13(16)17/h1-6,14H,7H2
定義日:2022-04-19
最終更新日:2022-04-22
公開日:2022-04-27
識別子（ID）:[4-(hydroxymethyl)phenyl] 5-nitrothiophene-2-carboxylate
E9B
E9B
表記:S-[5-[(E)-2-phenylethenyl]-1,3,4-oxadiazol-2-yl] 5-nitrothiophene-2-carbothioate
組成式:C15 H9 N3 O4 S2
SMILES:[O-][N+](=O)c1sc(cc1)C(=O)Sc2oc(C=Cc3ccccc3)nn2
InChi:InChI=1S/C15H9N3O4S2/c19-14(11-7-9-13(23-11)18(20)21)24-15-17-16-12(22-15)8-6-10-4-2-1-3-5-10/h1-9H/b8-6+
定義日:2022-04-19
最終更新日:2022-04-22
公開日:2022-04-27
識別子（ID）:~{S}-[5-[(~{E})-2-phenylethenyl]-1,3,4-oxadiazol-2-yl] 5-nitrothiophene-2-carbothioate
ECW
ECW
表記:[2-[tert-butyl-(phenylmethyl)amino]-2-oxidanylidene-ethyl] 4-bromanyl-5-nitro-furan-2-carboxylate
組成式:C18 H19 Br N2 O6
SMILES:CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)c2oc(c(Br)c2)[N+]([O-])=O
InChi:InChI=1S/C18H19BrN2O6/c1-18(2,3)20(10-12-7-5-4-6-8-12)15(22)11-26-17(23)14-9-13(19)16(27-14)21(24)25/h4-9H,10-11H2,1-3H3
定義日:2022-04-19
最終更新日:2022-04-22
公開日:2022-04-27
識別子（ID）:[2-[~{tert}-butyl-(phenylmethyl)amino]-2-oxidanylidene-ethyl] 4-bromanyl-5-nitro-furan-2-carboxylate
EGI
EGI
表記:ethyl 5-nitrothiophene-2-carboxylate
組成式:C7 H7 N O4 S
SMILES:CCOC(=O)c1sc(cc1)[N+]([O-])=O
InChi:InChI=1S/C7H7NO4S/c1-2-12-7(9)5-3-4-6(13-5)8(10)11/h3-4H,2H2,1H3
定義日:2022-04-19
最終更新日:2022-04-22
公開日:2022-04-27
識別子（ID）:ethyl 5-nitrothiophene-2-carboxylate
44H
44H
表記:D-Mannitol-1-phosphate
組成式:C6 H15 O9 P
SMILES:O=P(OCC(O)C(O)C(O)C(O)CO)(O)O
InChi:InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/t3-,4-,5-,6-/m1/s1
別名:1-O-phosphono-D-mannitol
定義日:2015-02-11
最終更新日:2022-04-22
公開日:2022-04-27
識別子（ID）:1-O-phosphono-D-mannitol
47F
47F
表記:N-[4-(2-anilino-1,3-thiazol-4-yl)phenyl]acetamide
組成式:C17 H15 N3 O S
SMILES:CC(=O)Nc1ccc(cc1)c1csc(Nc2ccccc2)n1
InChi:InChI=1S/C17H15N3OS/c1-12(21)18-15-9-7-13(8-10-15)16-11-22-17(20-16)19-14-5-3-2-4-6-14/h2-11H,1H3,(H,18,21)(H,19,20)
定義日:2021-07-08
最終更新日:2022-04-22
公開日:2022-04-27
識別子（ID）:N-[4-(2-anilino-1,3-thiazol-4-yl)phenyl]acetamide
4B6
4B6
表記:N-{4-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]phenyl}acetamide
組成式:C17 H14 F N3 O S
SMILES:CC(=O)Nc1ccc(cc1)c1csc(Nc2ccccc2F)n1
InChi:InChI=1S/C17H14FN3OS/c1-11(22)19-13-8-6-12(7-9-13)16-10-23-17(21-16)20-15-5-3-2-4-14(15)18/h2-10H,1H3,(H,19,22)(H,20,21)
定義日:2021-07-08
最終更新日:2022-04-22
公開日:2022-04-27
識別子（ID）:N-{4-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]phenyl}acetamide

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件を2024-11-06に公開中

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