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R7R
R7R
表記:sulfoquinovose
組成式:C6 H12 O8 S
SMILES:O[CH]1O[CH](C[S](O)(=O)=O)[CH](O)[CH](O)[CH]1O
InChi:InChI=1S/C6H12O8S/c7-3-2(1-15(11,12)13)14-6(10)5(9)4(3)8/h2-10H,1H2,(H,11,12,13)/t2-,3-,4+,5-,6+/m1/s1
別名:[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5,6-tetrakis(oxidanyl)oxan-2-yl]methanesulfonic acid
定義日:2023-08-30
最終更新日:2023-12-22
公開日:2023-12-27
識別子（ID）:[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5,6-tetrakis(oxidanyl)oxan-2-yl]methanesulfonic acid
W6B
W6B
表記:2-[(3-chloranyl-2-phenyl-phenyl)amino]-5-fluoranyl-benzoic acid
組成式:C19 H13 Cl F N O2
SMILES:OC(=O)c1cc(F)ccc1Nc2cccc(Cl)c2c3ccccc3
InChi:InChI=1S/C19H13ClFNO2/c20-15-7-4-8-17(18(15)12-5-2-1-3-6-12)22-16-10-9-13(21)11-14(16)19(23)24/h1-11,22H,(H,23,24)
定義日:2023-09-20
最終更新日:2023-12-22
公開日:2023-12-27
識別子（ID）:2-[(3-chloranyl-2-phenyl-phenyl)amino]-5-fluoranyl-benzoic acid
MXV
MXV
表記:2-(1-methylindol-4-yl)-4-(3,4,5-trimethoxyphenyl)-1~{H}-imidazo[4,5-c]pyridine
組成式:C24 H22 N4 O3
SMILES:COc1cc(cc(OC)c1OC)c2nccc3[nH]c(nc23)c4cccc5n(C)ccc45
InChi:InChI=1S/C24H22N4O3/c1-28-11-9-15-16(6-5-7-18(15)28)24-26-17-8-10-25-21(22(17)27-24)14-12-19(29-2)23(31-4)20(13-14)30-3/h5-13H,1-4H3,(H,26,27)
定義日:2023-01-06
最終更新日:2023-12-22
公開日:2023-12-27
識別子（ID）:2-(1-methylindol-4-yl)-4-(3,4,5-trimethoxyphenyl)-1~{H}-imidazo[4,5-c]pyridine
A1LU6
A1LU6
表記:5-(3-azanyl-1~{H}-indazol-6-yl)-1-[(3-chlorophenyl)methyl]pyridin-2-one
組成式:C19 H15 Cl N4 O
SMILES:Nc1n[nH]c2cc(ccc12)C3=CN(Cc4cccc(Cl)c4)C(=O)C=C3
InChi:InChI=1S/C19H15ClN4O/c20-15-3-1-2-12(8-15)10-24-11-14(5-7-18(24)25)13-4-6-16-17(9-13)22-23-19(16)21/h1-9,11H,10H2,(H3,21,22,23)
定義日:2023-12-15
最終更新日:2023-12-22
公開日:2023-12-27
識別子（ID）:5-(3-azanyl-1~{H}-indazol-6-yl)-1-[(3-chlorophenyl)methyl]pyridin-2-one
9KI
9KI
表記:methyl ~{N}-[(1~{S})-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethyl]carbamate
組成式:C28 H29 F N10 O2
SMILES:COC(=O)N[C](C)(c1ccc(F)cc1)c2cnc(nc2)N3CCN(CC3)c4ncnn5cc(cc45)c6cnn(C)c6
InChi:InChI=1S/C28H29FN10O2/c1-28(35-27(40)41-3,21-4-6-23(29)7-5-21)22-14-30-26(31-15-22)38-10-8-37(9-11-38)25-24-12-19(17-39(24)34-18-32-25)20-13-33-36(2)16-20/h4-7,12-18H,8-11H2,1-3H3,(H,35,40)/t28-/m0/s1
定義日:2023-07-14
最終更新日:2023-12-22
公開日:2023-12-27
識別子（ID）:methyl ~{N}-[(1~{S})-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethyl]carbamate
9OO
9OO
表記:(1~{S})-~{N}-ethyl-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine
組成式:C28 H31 F N10
SMILES:CCN[C](C)(c1ccc(F)cc1)c2cnc(nc2)N3CCN(CC3)c4ncnn5cc(cc45)c6cnn(C)c6
InChi:InChI=1S/C28H31FN10/c1-4-33-28(2,22-5-7-24(29)8-6-22)23-15-30-27(31-16-23)38-11-9-37(10-12-38)26-25-13-20(18-39(25)35-19-32-26)21-14-34-36(3)17-21/h5-8,13-19,33H,4,9-12H2,1-3H3/t28-/m0/s1
定義日:2023-07-14
最終更新日:2023-12-22
公開日:2023-12-27
識別子（ID）:(1~{S})-~{N}-ethyl-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine
9VV
9VV
表記:~{N}-[(1~{S})-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethyl]ethanamide
組成式:C28 H29 F N10 O
SMILES:Cn1cc(cn1)c2cn3ncnc(N4CCN(CC4)c5ncc(cn5)[C](C)(NC(C)=O)c6ccc(F)cc6)c3c2
InChi:InChI=1S/C28H29FN10O/c1-19(40)35-28(2,22-4-6-24(29)7-5-22)23-14-30-27(31-15-23)38-10-8-37(9-11-38)26-25-12-20(17-39(25)34-18-32-26)21-13-33-36(3)16-21/h4-7,12-18H,8-11H2,1-3H3,(H,35,40)/t28-/m0/s1
定義日:2023-07-17
最終更新日:2023-12-22
公開日:2023-12-27
識別子（ID）:~{N}-[(1~{S})-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethyl]ethanamide
9WU
9WU
表記:~{N}-[(1~{S})-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethyl]prop-2-enamide
組成式:C29 H29 F N10 O
SMILES:Cn1cc(cn1)c2cn3ncnc(N4CCN(CC4)c5ncc(cn5)[C](C)(NC(=O)C=C)c6ccc(F)cc6)c3c2
InChi:InChI=1S/C29H29FN10O/c1-4-26(41)36-29(2,22-5-7-24(30)8-6-22)23-15-31-28(32-16-23)39-11-9-38(10-12-39)27-25-13-20(18-40(25)35-19-33-27)21-14-34-37(3)17-21/h4-8,13-19H,1,9-12H2,2-3H3,(H,36,41)/t29-/m0/s1
定義日:2023-07-17
最終更新日:2023-12-22
公開日:2023-12-27
識別子（ID）:~{N}-[(1~{S})-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethyl]prop-2-enamide
9XO
9XO
表記:(1~{S})-1-(4-fluorophenyl)-~{N},~{N}-dimethyl-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine
組成式:C28 H31 F N10
SMILES:CN(C)[C](C)(c1ccc(F)cc1)c2cnc(nc2)N3CCN(CC3)c4ncnn5cc(cc45)c6cnn(C)c6
InChi:InChI=1S/C28H31FN10/c1-28(35(2)3,22-5-7-24(29)8-6-22)23-15-30-27(31-16-23)38-11-9-37(10-12-38)26-25-13-20(18-39(25)34-19-32-26)21-14-33-36(4)17-21/h5-8,13-19H,9-12H2,1-4H3/t28-/m0/s1
定義日:2023-07-17
最終更新日:2023-12-22
公開日:2023-12-27
識別子（ID）:(1~{S})-1-(4-fluorophenyl)-~{N},~{N}-dimethyl-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine
A0I
A0I
表記:[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-~{N}-[oxidanyl(phosphonooxy)phosphoryl]phosphonamidic acid
組成式:C9 H17 N4 O13 P3
SMILES:NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(=O)N[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]2O
InChi:InChI=1S/C9H17N4O13P3/c10-5-1-2-13(9(16)11-5)8-7(15)6(14)4(25-8)3-24-27(17,18)12-28(19,20)26-29(21,22)23/h1-2,4,6-8,14-15H,3H2,(H2,10,11,16)(H2,21,22,23)(H3,12,17,18,19,20)/t4-,6-,7-,8-/m1/s1
定義日:2023-07-17
最終更新日:2023-12-22
公開日:2023-12-27
識別子（ID）:[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-~{N}-[oxidanyl(phosphonooxy)phosphoryl]phosphonamidic acid
98A
98A
表記:6-(1-methylpyrazol-4-yl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolo[2,1-f][1,2,4]triazine
組成式:C18 H19 N9
SMILES:Cn1cc(cn1)c2cn3ncnc(N4CCN(CC4)c5ncccn5)c3c2
InChi:InChI=1S/C18H19N9/c1-24-11-15(10-22-24)14-9-16-17(21-13-23-27(16)12-14)25-5-7-26(8-6-25)18-19-3-2-4-20-18/h2-4,9-13H,5-8H2,1H3
定義日:2023-07-14
最終更新日:2023-12-22
公開日:2023-12-27
識別子（ID）:6-(1-methylpyrazol-4-yl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolo[2,1-f][1,2,4]triazine
HVI
HVI
表記:6-[(6-aminopyridin-2-yl)methyl]-4-methyl-2-[(1H-pyrazol-3-yl)methyl]-4,6-dihydro-5H-[1,3]thiazolo[5',4':4,5]pyrrolo[2,3-d]pyridazin-5-one
組成式:C18 H16 N8 O S
SMILES:Nc1cccc(n1)CN1N=Cc2c(C1=O)n(C)c1nc(Cc3cc[NH]n3)sc12
InChi:InChI=1S/C18H16N8OS/c1-25-15-12(16-17(25)23-14(28-16)7-10-5-6-20-24-10)8-21-26(18(15)27)9-11-3-2-4-13(19)22-11/h2-6,8H,7,9H2,1H3,(H2,19,22)(H,20,24)
定義日:2023-07-21
最終更新日:2023-12-22
公開日:2023-12-27
識別子（ID）:6-[(6-aminopyridin-2-yl)methyl]-4-methyl-2-[(1H-pyrazol-3-yl)methyl]-4,6-dihydro-5H-[1,3]thiazolo[5',4':4,5]pyrrolo[2,3-d]pyridazin-5-one
I07
I07
表記:{6-[(3-methoxyphenyl)methyl]-4-methyl-5-oxo-5,6-dihydro-4H-thieno[2',3':4,5]pyrrolo[2,3-d]pyridazin-2-yl}(methyl)sulfaniumolate
組成式:C18 H17 N3 O3 S2
SMILES:COc1cccc(c1)CN1N=Cc2c(C1=O)n(C)c1cc(sc12)[S+]([O-])C
InChi:InChI=1S/C18H17N3O3S2/c1-20-14-8-15(26(3)23)25-17(14)13-9-19-21(18(22)16(13)20)10-11-5-4-6-12(7-11)24-2/h4-9H,10H2,1-3H3/t26-/m1/s1
定義日:2023-07-24
最終更新日:2023-12-22
公開日:2023-12-27
識別子（ID）:{6-[(3-methoxyphenyl)methyl]-4-methyl-5-oxo-5,6-dihydro-4H-thieno[2',3':4,5]pyrrolo[2,3-d]pyridazin-2-yl}(methyl)sulfaniumolate
I0R
I0R
表記:6-[(4-hydroxyphenyl)methyl]-2,4-dimethyl-4,6-dihydro-5H-[1,3]thiazolo[5',4':4,5]pyrrolo[2,3-d]pyridazin-5-one
組成式:C16 H14 N4 O2 S
SMILES:Oc1ccc(cc1)CN1N=Cc2c(C1=O)n(C)c1nc(C)sc12
InChi:InChI=1S/C16H14N4O2S/c1-9-18-15-14(23-9)12-7-17-20(16(22)13(12)19(15)2)8-10-3-5-11(21)6-4-10/h3-7,21H,8H2,1-2H3
定義日:2023-07-24
最終更新日:2023-12-22
公開日:2023-12-27
識別子（ID）:6-[(4-hydroxyphenyl)methyl]-2,4-dimethyl-4,6-dihydro-5H-[1,3]thiazolo[5',4':4,5]pyrrolo[2,3-d]pyridazin-5-one
IF9
IF9
表記:[[(2R,3R,4R,5R)-5-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-4-fluoranyl-4-methyl-3-oxidanyl-oxolan-2-yl]methoxy-sulfanyl-phosphoryl] dihydrogen phosphate
組成式:C11 H16 F N5 O9 P2 S
SMILES:C[C]1(F)[CH](O)[CH](CO[P](S)(=O)O[P](O)(O)=O)O[CH]1n2cnc3C(=O)NC(=Nc23)N
InChi:InChI=1S/C11H16FN5O9P2S/c1-11(12)6(18)4(2-24-28(23,29)26-27(20,21)22)25-9(11)17-3-14-5-7(17)15-10(13)16-8(5)19/h3-4,6,9,18H,2H2,1H3,(H,23,29)(H2,20,21,22)(H3,13,15,16,19)/t4-,6-,9-,11-,28+/m1/s1
定義日:2023-07-28
最終更新日:2023-12-22
公開日:2023-12-27
識別子（ID）:[[(2~{R},3~{R},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-4-fluoranyl-4-methyl-3-oxidanyl-oxolan-2-yl]methoxy-sulfanyl-phosphoryl] dihydrogen phosphate
MBI
MBI
表記:3-[(4-bromophenyl)carbonylamino]-4-[4-(5-chloranyl-2-methyl-phenyl)piperazin-1-yl]benzoic acid
組成式:C25 H23 Br Cl N3 O3
SMILES:Cc1ccc(Cl)cc1N2CCN(CC2)c3ccc(cc3NC(=O)c4ccc(Br)cc4)C(O)=O
InChi:InChI=1S/C25H23BrClN3O3/c1-16-2-8-20(27)15-23(16)30-12-10-29(11-13-30)22-9-5-18(25(32)33)14-21(22)28-24(31)17-3-6-19(26)7-4-17/h2-9,14-15H,10-13H2,1H3,(H,28,31)(H,32,33)
定義日:2022-12-23
最終更新日:2023-12-15
公開日:2023-12-20
識別子（ID）:3-[(4-bromophenyl)carbonylamino]-4-[4-(5-chloranyl-2-methyl-phenyl)piperazin-1-yl]benzoic acid
WY8
WY8
表記:9-[(1~{S},3~{R},6~{R},8~{R},9~{R},10~{R},12~{R},15~{R},17~{R},18~{R})-8-(6-aminopurin-9-yl)-9,18-bis(fluoranyl)-3,12-bis(oxidanylidene)-3,12-bis(sulfanyl)-2,4,7,11,13-pentaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecan-17-yl]-1~{H}-purin-6-one
組成式:C21 H23 F2 N9 O8 P2 S2
SMILES:Nc1ncnc2n(cnc12)[CH]3O[CH]4CO[P](S)(=O)O[CH]5[CH](F)[CH](CO[P](S)(=O)O[CH]4[CH]3F)C[CH]5n6cnc7C(=O)NC=Nc67
InChi:InChI=1S/C21H23F2N9O8P2S2/c22-11-8-1-9(31-6-30-14-19(31)27-5-28-20(14)33)15(11)39-42(35,44)37-3-10-16(40-41(34,43)36-2-8)12(23)21(38-10)32-7-29-13-17(24)25-4-26-18(13)32/h4-12,15-16,21H,1-3H2,(H,34,43)(H,35,44)(H2,24,25,26)(H,27,28,33)/t8-,9-,10-,11-,12-,15+,16-,21-,41-,42-/m1/s1
定義日:2023-05-23
最終更新日:2023-12-15
公開日:2023-12-20
識別子（ID）:9-[(1~{S},3~{R},6~{R},8~{R},9~{R},10~{R},12~{R},15~{R},17~{R},18~{R})-8-(6-aminopurin-9-yl)-9,18-bis(fluoranyl)-3,12-bis(oxidanylidene)-3,12-bis(sulfanyl)-2,4,7,11,13-pentaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecan-17-yl]-1~{H}-purin-6-one
XQ6
XQ6
表記:(2E)-1-{(3S)-4-[(7M)-7-[6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-6-chloro-8-fluoro-2-{[(4R,7aS)-2-methylidenetetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}quinazolin-4-yl]-3-methylpiperazin-1-yl}-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)prop-2-en-1-one
組成式:C41 H43 Cl F4 N8 O2
SMILES:FC(F)(F)c1c(C)cc(N)nc1c1c(F)c2nc(nc(N3CCN(CC3C)C(=O)/C=C/c3cccc4CCNCc43)c2cc1Cl)OCC12CC(=C)CN2CCC1
InChi:InChI=1S/C41H43ClF4N8O2/c1-23-18-40(11-5-13-53(40)20-23)22-56-39-50-36-28(17-30(42)33(35(36)43)37-34(41(44,45)46)24(2)16-31(47)49-37)38(51-39)54-15-14-52(21-25(54)3)32(55)9-8-26-6-4-7-27-10-12-48-19-29(26)27/h4,6-9,16-17,25,48H,1,5,10-15,18-22H2,2-3H3,(H2,47,49)/b9-8+/t25-,40-/m0/s1
定義日:2023-11-08
最終更新日:2023-12-15
公開日:2023-12-20
識別子（ID）:(2E)-1-{(3S)-4-[(7M)-7-[6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-6-chloro-8-fluoro-2-{[(4R,7aS)-2-methylidenetetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}quinazolin-4-yl]-3-methylpiperazin-1-yl}-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)prop-2-en-1-one
LYI
LYI
表記:[(2~{R})-1-octadecoxy-3-[oxidanyl-[(2~{R},3~{R},5~{S},6~{R})-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl]oxy-phosphoryl]oxy-propan-2-yl] (5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoate
組成式:C47 H85 O12 P
SMILES:CCCCCCCCCCCCCCCCCCOC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1O)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC
InChi:InChI=1S/C47H85O12P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-41(48)58-40(39-57-60(54,55)59-47-45(52)43(50)42(49)44(51)46(47)53)38-56-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,40,42-47,49-53H,3-10,12,14-16,18,20-21,23,25-27,29,31-39H2,1-2H3,(H,54,55)/b13-11-,19-17-,24-22-,30-28-/t40-,42-,43-,44+,45-,46-,47-/m1/s1
定義日:2023-08-21
最終更新日:2023-12-15
公開日:2023-12-20
識別子（ID）:[(2~{R})-1-octadecoxy-3-[oxidanyl-[(2~{R},3~{R},5~{S},6~{R})-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl]oxy-phosphoryl]oxy-propan-2-yl] (5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoate
O1O
O1O
表記:1-methyl-3-[2-methyl-6-methylsulfonyl-3-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione
組成式:C21 H19 F3 N2 O7 S
SMILES:CN1C(=O)N(C(=O)C=C1C(F)(F)F)c2c(C)c(ccc2[S](C)(=O)=O)C(=O)C3=C(O)CCCC3=O
InChi:InChI=1S/C21H19F3N2O7S/c1-10-11(19(30)17-12(27)5-4-6-13(17)28)7-8-14(34(3,32)33)18(10)26-16(29)9-15(21(22,23)24)25(2)20(26)31/h7-9,27H,4-6H2,1-3H3
定義日:2023-01-20
最終更新日:2023-12-15
公開日:2023-12-20
識別子（ID）:1-methyl-3-[2-methyl-6-methylsulfonyl-3-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione
NN0
NN0
表記:6-chloranyl-3-cyclopentyl-1-methyl-7-(2-oxidanyl-6-oxidanylidene-cyclohexa-1,3-dien-1-yl)carbonyl-quinazoline-2,4-dione
組成式:C21 H19 Cl N2 O5
SMILES:CN1C(=O)N(C2CCCC2)C(=O)c3cc(Cl)c(cc13)C(=O)C4=C(O)C=CCC4=O
InChi:InChI=1S/C21H19ClN2O5/c1-23-15-10-12(19(27)18-16(25)7-4-8-17(18)26)14(22)9-13(15)20(28)24(21(23)29)11-5-2-3-6-11/h4,7,9-11,25H,2-3,5-6,8H2,1H3
定義日:2023-01-17
最終更新日:2023-12-15
公開日:2023-12-20
識別子（ID）:6-chloranyl-3-cyclopentyl-1-methyl-7-(2-oxidanyl-6-oxidanylidene-cyclohexa-1,3-dien-1-yl)carbonyl-quinazoline-2,4-dione
S4R
S4R
表記:Itacitinib
組成式:C26 H23 F4 N9 O
SMILES:Fc1c(ccnc1C(F)(F)F)C(=O)N2CCC(CC2)N3CC(CC#N)(C3)n4cc(cn4)c5ncnc6[nH]ccc56
InChi:InChI=1S/C26H23F4N9O/c27-20-18(1-7-32-22(20)26(28,29)30)24(40)37-9-3-17(4-10-37)38-13-25(14-38,5-6-31)39-12-16(11-36-39)21-19-2-8-33-23(19)35-15-34-21/h1-2,7-8,11-12,15,17H,3-5,9-10,13-14H2,(H,33,34,35)
別名:2-[1-[1-[3-fluoranyl-2-(trifluoromethyl)pyridin-4-yl]carbonylpiperidin-4-yl]-3-[4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]ethanenitrile
定義日:2022-12-13
最終更新日:2023-12-15
公開日:2023-12-20
識別子（ID）:2-[1-[1-[3-fluoranyl-2-(trifluoromethyl)pyridin-4-yl]carbonylpiperidin-4-yl]-3-[4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]ethanenitrile
U6F
U6F
表記:5'-O-[(S)-hydroxy{[(S)-hydroxy{[(R)-hydroxy{[(S)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]oxy}phosphoryl]oxy}phosphoryl]oxy}phosphoryl]uridine
組成式:C9 H18 N2 O24 P6
SMILES:O=P(O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(N2C=CC(=O)NC2=O)C(O)C1O
InChi:InChI=1S/C9H18N2O24P6/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(30-8)3-29-37(19,20)32-39(23,24)34-41(27,28)35-40(25,26)33-38(21,22)31-36(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
定義日:2022-12-15
最終更新日:2023-12-15
公開日:2023-12-20
識別子（ID）:5'-O-[(S)-hydroxy{[(S)-hydroxy{[(R)-hydroxy{[(S)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]oxy}phosphoryl]oxy}phosphoryl]oxy}phosphoryl]uridine
XUH
XUH
表記:(2R)-1-(9H-carbazol-9-yl)-3-(cyclopentylamino)propan-2-ol
組成式:C20 H24 N2 O
SMILES:OC(CNC1CCCC1)Cn1c2ccccc2c2ccccc21
InChi:InChI=1S/C20H24N2O/c23-16(13-21-15-7-1-2-8-15)14-22-19-11-5-3-9-17(19)18-10-4-6-12-20(18)22/h3-6,9-12,15-16,21,23H,1-2,7-8,13-14H2/t16-/m1/s1
定義日:2022-12-12
最終更新日:2023-12-15
公開日:2023-12-20
識別子（ID）:(2R)-1-(9H-carbazol-9-yl)-3-(cyclopentylamino)propan-2-ol
XUN
XUN
表記:(2S)-1-(2,3-dimethyl-1H-indol-1-yl)-3-{[(1S,2S)-2-methylcyclohexyl]amino}propan-2-ol
組成式:C20 H30 N2 O
SMILES:CC1CCCCC1NCC(O)Cn1c2ccccc2c(C)c1C
InChi:InChI=1S/C20H30N2O/c1-14-8-4-6-10-19(14)21-12-17(23)13-22-16(3)15(2)18-9-5-7-11-20(18)22/h5,7,9,11,14,17,19,21,23H,4,6,8,10,12-13H2,1-3H3/t14-,17-,19-/m0/s1
定義日:2022-12-12
最終更新日:2023-12-15
公開日:2023-12-20
識別子（ID）:(2S)-1-(2,3-dimethyl-1H-indol-1-yl)-3-{[(1S,2S)-2-methylcyclohexyl]amino}propan-2-ol

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件を2025-10-22に公開中

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