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YGW
YGW
表記:N-(4-{3-[4-(3,4-difluorophenyl)piperazin-1-yl]-2-oxopropoxy}phenyl)methanesulfonamide
組成式:C20 H23 F2 N3 O4 S
SMILES:O=C(CN1CCN(CC1)c1ccc(F)c(F)c1)COc1ccc(NS(C)(=O)=O)cc1
InChi:InChI=1S/C20H23F2N3O4S/c1-30(27,28)23-15-2-5-18(6-3-15)29-14-17(26)13-24-8-10-25(11-9-24)16-4-7-19(21)20(22)12-16/h2-7,12,23H,8-11,13-14H2,1H3
定義日:2023-02-02
最終更新日:2023-02-24
公開日:2023-03-01
識別子（ID）:N-(4-{3-[4-(3,4-difluorophenyl)piperazin-1-yl]-2-oxopropoxy}phenyl)methanesulfonamide
ODU
ODU
表記:tetranitro-nitroso-oxidanyl-ruthenium(2-)
組成式:H N5 O10 Ru
SMILES:O[Ru--](N=O)([N+]([O-])=O)([N+]([O-])=O)([N+]([O-])=O)[N+]([O-])=O
InChi:InChI=1S/4NO2.NO.H2O.Ru/c4*2-1-3
別名:hydroxy-tetranitro-nitrosyl-ruthenate
定義日:2022-09-05
最終更新日:2023-02-24
公開日:2023-03-01
識別子（ID）:tetranitro-nitroso-oxidanyl-ruthenium(2-)
SWL
SWL
表記:2-[butyl(oxidanyl)-$l^{3}-sulfanyl]-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
組成式:C19 H23 N5 O S3
SMILES:Cc1ncc(n1C)c2c4c(nc(c2)c3nccs3)sc(c4N)S(O)CCCC
InChi:InChI=1S/C19H23N5OS3/c1-4-5-8-28(25)19-16(20)15-12(14-10-22-11(2)24(14)3)9-13(23-18(15)27-19)17-21-6-7-26-17/h6-7,9-10,25,28H,4-5,8,20H2,1-3H3
定義日:2020-04-27
最終更新日:2023-02-24
公開日:2023-03-01
識別子（ID）:2-[(S)-butyl(hydroxy)-lambda~4~-sulfanyl]-4-(1,2-dimethyl-1H-imidazol-5-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
Y7W
Y7W
表記:pirtobrutinib
組成式:C22 H21 F4 N5 O3
SMILES:FC(F)(F)C(C)n1nc(c2ccc(CNC(=O)c3cc(F)ccc3OC)cc2)c(c1N)C(N)=O
InChi:InChI=1S/C22H21F4N5O3/c1-11(22(24,25)26)31-19(27)17(20(28)32)18(30-31)13-5-3-12(4-6-13)10-29-21(33)15-9-14(23)7-8-16(15)34-2/h3-9,11H,10,27H2,1-2H3,(H2,28,32)(H,29,33)/t11-/m0/s1
別名:5-amino-3-{4-[(5-fluoro-2-methoxybenzamido)methyl]phenyl}-1-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-pyrazole-4-carboxamide
定義日:2023-01-11
最終更新日:2023-02-24
公開日:2023-03-01
識別子（ID）:5-amino-3-{4-[(5-fluoro-2-methoxybenzamido)methyl]phenyl}-1-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-pyrazole-4-carboxamide
Y8C
Y8C
表記:N~2~-(3-chlorophenyl)-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]glycinamide
組成式:C19 H21 Cl N6 O
SMILES:Clc1cccc(c1)NCC(=O)NC1CCCN(C1)c1ncnc2[NH]ccc12
InChi:InChI=1S/C19H21ClN6O/c20-13-3-1-4-14(9-13)22-10-17(27)25-15-5-2-8-26(11-15)19-16-6-7-21-18(16)23-12-24-19/h1,3-4,6-7,9,12,15,22H,2,5,8,10-11H2,(H,25,27)(H,21,23,24)/t15-/m1/s1
定義日:2023-01-11
最終更新日:2023-02-24
公開日:2023-03-01
識別子（ID）:N~2~-(3-chlorophenyl)-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]glycinamide
Y8H
Y8H
表記:2-(3,5-dichloroanilino)-1-{(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]azepan-1-yl}ethan-1-one
組成式:C21 H24 Cl2 N6 O
SMILES:O=C(CNc1cc(Cl)cc(Cl)c1)N1CCCCC(C1)N(C)c1ncnc2[NH]ccc21
InChi:InChI=1S/C21H24Cl2N6O/c1-28(21-18-5-6-24-20(18)26-13-27-21)17-4-2-3-7-29(12-17)19(30)11-25-16-9-14(22)8-15(23)10-16/h5-6,8-10,13,17,25H,2-4,7,11-12H2,1H3,(H,24,26,27)/t17-/m1/s1
定義日:2023-01-11
最終更新日:2023-02-24
公開日:2023-03-01
識別子（ID）:2-(3,5-dichloroanilino)-1-{(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]azepan-1-yl}ethan-1-one
M4F
M4F
表記:4-(trifluoromethoxy)benzoic acid
組成式:C8 H5 F3 O3
SMILES:FC(F)(F)Oc1ccc(cc1)C(=O)O
InChi:InChI=1S/C8H5F3O3/c9-8(10,11)14-6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)
定義日:2022-03-11
最終更新日:2023-02-24
公開日:2023-03-01
識別子（ID）:4-(trifluoromethoxy)benzoic acid
XJI
XJI
表記:(3P)-N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-3-(4-chloro-2-fluorophenyl)-1H-pyrazole-4-carboxamide
組成式:C19 H14 Cl2 F2 N4 O2
SMILES:Fc1ccc(cc1Cl)C(CC(N)=O)NC(=O)c1c[NH]nc1c1ccc(Cl)cc1F
InChi:InChI=1S/C19H14Cl2F2N4O2/c20-10-2-3-11(15(23)6-10)18-12(8-25-27-18)19(29)26-16(7-17(24)28)9-1-4-14(22)13(21)5-9/h1-6,8,16H,7H2,(H2,24,28)(H,25,27)(H,26,29)/t16-/m0/s1
定義日:2022-11-22
最終更新日:2023-02-24
公開日:2023-03-01
識別子（ID）:(3P)-N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-3-(4-chloro-2-fluorophenyl)-1H-pyrazole-4-carboxamide
O8I
O8I
表記:ethyl (2~{Z})-2-hydroxyimino-3-oxidanylidene-pentanoate
組成式:C7 H11 N O4
SMILES:CCOC(=O)C(=NO)C(=O)CC
InChi:InChI=1S/C7H11NO4/c1-3-5(9)6(8-11)7(10)12-4-2/h11H,3-4H2,1-2H3/b8-6-
別名:ethyl (Z)-2-(hydroxyimino)-3-oxopentanoate
定義日:2022-08-30
最終更新日:2023-02-24
公開日:2023-03-01
識別子（ID）:ethyl (2~{Z})-2-hydroxyimino-3-oxidanylidene-pentanoate
NT3
NT3
表記:Nitroprusside ion
組成式:C5 H Fe N6 O
SMILES:[Fe++].[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.N#[OH+]
InChi:InChI=1S/5CN.Fe.HNO/c5*1-2
定義日:2022-09-05
最終更新日:2023-02-24
公開日:2023-03-01
O8R
O8R
表記:2-methoxyethyl (2~{Z})-2-hydroxyimino-3-oxidanylidene-butanoate
組成式:C7 H11 N O5
SMILES:COCCOC(=O)C(=NO)C(C)=O
InChi:InChI=1S/C7H11NO5/c1-5(9)6(8-11)7(10)13-4-3-12-2/h11H,3-4H2,1-2H3/b8-6-
別名:2-methoxyethyl (Z)-2-(hydroxyimino)-3-oxobutanoate
定義日:2022-08-30
最終更新日:2023-02-24
公開日:2023-03-01
識別子（ID）:2-methoxyethyl (2~{Z})-2-hydroxyimino-3-oxidanylidene-butanoate
SQR
SQR
表記:[(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{R},3~{S},4~{R},5~{R},6~{S})-5-acetamido-2-(hydroxymethyl)-6-(4-nitrophenoxy)-4-oxidanyl-oxan-3-yl]oxy-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-4-yl] hydrogen sulfate
組成式:C20 H28 N2 O16 S
SMILES:CC(=O)N[CH]1[CH](O)[CH](O[CH]2O[CH](CO)[CH](O)[CH](O[S](O)(=O)=O)[CH]2O)[CH](CO)O[CH]1Oc3ccc(cc3)[N](=O)=O
InChi:InChI=1S/C20H28N2O16S/c1-8(25)21-13-15(27)17(12(7-24)36-19(13)34-10-4-2-9(3-5-10)22(29)30)37-20-16(28)18(38-39(31,32)33)14(26)11(6-23)35-20/h2-5,11-20,23-24,26-28H,6-7H2,1H3,(H,21,25)(H,31,32,33)/t11-,12-,13-,14+,15-,16-,17-,18+,19-,20+/m1/s1
定義日:2022-12-19
最終更新日:2023-02-24
公開日:2023-03-01
識別子（ID）:[(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{R},3~{S},4~{R},5~{R},6~{S})-5-acetamido-2-(hydroxymethyl)-6-(4-nitrophenoxy)-4-oxidanyl-oxan-3-yl]oxy-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-4-yl] hydrogen sulfate
XNR
XNR
表記:N-(3-{[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl}-5-fluoro-2-methylphenyl)-4-fluorobenzene-1-sulfonamide
組成式:C25 H31 F2 N3 O3 S
SMILES:Fc1ccc(cc1)S(=O)(=O)Nc1cc(F)cc(CN2CC(C)N(CC2)C(=O)C2CCCC2)c1C
InChi:InChI=1S/C25H31F2N3O3S/c1-17-15-29(11-12-30(17)25(31)19-5-3-4-6-19)16-20-13-22(27)14-24(18(20)2)28-34(32,33)23-9-7-21(26)8-10-23/h7-10,13-14,17,19,28H,3-6,11-12,15-16H2,1-2H3/t17-/m0/s1
定義日:2022-11-30
最終更新日:2023-02-24
公開日:2023-03-01
識別子（ID）:N-(3-{[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl}-5-fluoro-2-methylphenyl)-4-fluorobenzene-1-sulfonamide
L2L
L2L
表記:aminomethanesulfonic acid
組成式:C H5 N O3 S
SMILES:NCS(=O)(=O)O
InChi:InChI=1S/CH5NO3S/c2-1-6(3,4)5/h1-2H2,(H,3,4,5)
定義日:2022-02-25
最終更新日:2023-02-24
公開日:2023-03-01
識別子（ID）:aminomethanesulfonic acid
XNX
XNX
表記:4-[1-(2,6-dichlorobenzoyl)-4-fluoro-1H-indazol-3-yl]benzoic acid
組成式:C21 H11 Cl2 F N2 O3
SMILES:O=C(O)c1ccc(cc1)c1nn(c2cccc(F)c21)C(=O)c1c(Cl)cccc1Cl
InChi:InChI=1S/C21H11Cl2FN2O3/c22-13-3-1-4-14(23)17(13)20(27)26-16-6-2-5-15(24)18(16)19(25-26)11-7-9-12(10-8-11)21(28)29/h1-10H,(H,28,29)
定義日:2022-11-30
最終更新日:2023-02-24
公開日:2023-03-01
識別子（ID）:4-[1-(2,6-dichlorobenzoyl)-4-fluoro-1H-indazol-3-yl]benzoic acid
XO5
XO5
表記:(1R,15S)-16-(cyclopropylacetyl)-5-fluoro-20-methyl-9lambda~6~-thia-1,8,16-triazatricyclo[13.3.1.1~3,7~]icosa-3(20),4,6-triene-9,9-dione
組成式:C22 H32 F N3 O3 S
SMILES:Fc1cc2CN3CCN(C(=O)CC4CC4)C(CCCCCS(=O)(=O)Nc(c1)c2C)C3
InChi:InChI=1S/C22H32FN3O3S/c1-16-18-12-19(23)13-21(16)24-30(28,29)10-4-2-3-5-20-15-25(14-18)8-9-26(20)22(27)11-17-6-7-17/h12-13,17,20,24H,2-11,14-15H2,1H3/t20-/m0/s1
定義日:2022-11-30
最終更新日:2023-02-24
公開日:2023-03-01
識別子（ID）:(1R,15S)-16-(cyclopropylacetyl)-5-fluoro-20-methyl-9lambda~6~-thia-1,8,16-triazatricyclo[13.3.1.1~3,7~]icosa-3(20),4,6-triene-9,9-dione
L9I
L9I
表記:ethyl (2Z)-2-hydroxyimino-3-oxidanylidene-butanoate
組成式:C6 H9 N O4
SMILES:CCOC(=O)C(=NO)C(C)=O
InChi:InChI=1S/C6H9NO4/c1-3-11-6(9)5(7-10)4(2)8/h10H,3H2,1-2H3/b7-5-
定義日:2022-06-29
最終更新日:2023-02-24
公開日:2023-03-01
識別子（ID）:ethyl (2~{Z})-2-hydroxyimino-3-oxidanylidene-butanoate
UZC
UZC
表記:3,3'-commo-bis(1,2-dicarba-3-ferra-closo-dodecaborane)
組成式:C4 B18 Fe
SMILES:B12[B+]34[B-]56[B]78[B]39%10[C]%11%12[C]%13%14[B]15([B]67%13[B]89%11%14)[Fe]%15%16([B]24%10%12)[B]%17%18%19[C]%20%21[C]%22%23[B]%20%24%25[B]%17%21%26[B]%24%27%28[B]%22%25%29[B]%27%30%31[B]%18%26%28[B]%15%19%30[B]%16%23%29%31
InChi:InChI=1S/2C2B9.Fe/c1-2-4-5-3(1)7(1)6(1,2)8(2,4)10(4,5)9(3,5,7)11(6,7,8)10
定義日:2023-02-16
最終更新日:2023-02-24
公開日:2023-03-01
UZL
UZL
表記:O2'-methylycytidine
組成式:C10 H15 N3 O5
SMILES:CO[CH]1[CH](O)[CH](CO)O[CH]1N2C=CC(=NC2=O)N
InChi:InChI=1S/C10H15N3O5/c1-17-8-7(15)5(4-14)18-9(8)13-3-2-6(11)12-10(13)16/h2-3,5,7-9,14-15H,4H2,1H3,(H2,11,12,16)/t5-,7-,8-,9-/m1/s1
別名:4-azanyl-1-[(2R,3R,4R,5R)-5-(hydroxymethyl)-3-methoxy-4-oxidanyl-oxolan-2-yl]pyrimidin-2-one
定義日:2023-02-17
最終更新日:2023-02-24
公開日:2023-03-01
識別子（ID）:4-azanyl-1-[(2~{R},3~{R},4~{R},5~{R})-5-(hydroxymethyl)-3-methoxy-4-oxidanyl-oxolan-2-yl]pyrimidin-2-one
WGK
WGK
表記:ethyl 1-(5,7-dimethoxy-4-methylquinolin-2-yl)piperidine-4-carboxylate
組成式:C20 H26 N2 O4
SMILES:O=C(OCC)C1CCN(CC1)c1nc2cc(OC)cc(OC)c2c(C)c1
InChi:InChI=1S/C20H26N2O4/c1-5-26-20(23)14-6-8-22(9-7-14)18-10-13(2)19-16(21-18)11-15(24-3)12-17(19)25-4/h10-12,14H,5-9H2,1-4H3
定義日:2022-09-08
最終更新日:2023-02-24
公開日:2023-03-01
識別子（ID）:ethyl 1-(5,7-dimethoxy-4-methylquinolin-2-yl)piperidine-4-carboxylate
FZC
FZC
表記:(1~{R},3~{S})-3-[[6-[2-chloranyl-4-(4-methylpyrimidin-2-yl)oxy-phenyl]-3-methyl-1~{H}-indazol-4-yl]oxy]cyclohexan-1-amine
組成式:C25 H26 Cl N5 O2
SMILES:Cc1ccnc(Oc2ccc(c(Cl)c2)c3cc4[nH]nc(C)c4c(O[CH]5CCC[CH](N)C5)c3)n1
InChi:InChI=1S/C25H26ClN5O2/c1-14-8-9-28-25(29-14)33-19-6-7-20(21(26)13-19)16-10-22-24(15(2)30-31-22)23(11-16)32-18-5-3-4-17(27)12-18/h6-11,13,17-18H,3-5,12,27H2,1-2H3,(H,30,31)/t17-,18+/m1/s1
定義日:2022-04-30
最終更新日:2023-02-24
公開日:2023-03-01
識別子（ID）:(1~{R},3~{S})-3-[[6-[2-chloranyl-4-(4-methylpyrimidin-2-yl)oxy-phenyl]-3-methyl-1~{H}-indazol-4-yl]oxy]cyclohexan-1-amine
GIK
GIK
表記:~{N}-[4-[[6-(3-chloranylpyridin-4-yl)-3-methyl-1~{H}-indazol-4-yl]oxy]cyclohexyl]ethanamide
組成式:C21 H23 Cl N4 O2
SMILES:CC(=O)N[CH]1CC[CH](CC1)Oc2cc(cc3[nH]nc(C)c23)c4ccncc4Cl
InChi:InChI=1S/C21H23ClN4O2/c1-12-21-19(26-25-12)9-14(17-7-8-23-11-18(17)22)10-20(21)28-16-5-3-15(4-6-16)24-13(2)27/h7-11,15-16H,3-6H2,1-2H3,(H,24,27)(H,25,26)/t15-,16-
定義日:2022-05-10
最終更新日:2023-02-24
公開日:2023-03-01
識別子（ID）:~{N}-[4-[[6-(3-chloranylpyridin-4-yl)-3-methyl-1~{H}-indazol-4-yl]oxy]cyclohexyl]ethanamide
I6Y
I6Y
表記:1-(2-piperazin-1-ylethyl)-5-pyridin-4-yl-indole
組成式:C19 H22 N4
SMILES:C1CN(CCN1)CCn2ccc3cc(ccc23)c4ccncc4
InChi:InChI=1S/C19H22N4/c1-2-19-18(15-17(1)16-3-6-20-7-4-16)5-10-23(19)14-13-22-11-8-21-9-12-22/h1-7,10,15,21H,8-9,11-14H2
定義日:2022-02-16
最終更新日:2023-02-24
公開日:2023-03-01
識別子（ID）:1-(2-piperazin-1-ylethyl)-5-pyridin-4-yl-indole
IYF
IYF
表記:1-[2-(4-chlorophenyl)ethyl]-3-[(7-ethyl-5-oxidanyl-1H-indol-3-yl)methylideneamino]guanidine
組成式:C20 H22 Cl N5 O
SMILES:CCc1cc(O)cc2c(c[nH]c12)C=NNC(=N)NCCc3ccc(Cl)cc3
InChi:InChI=1S/C20H22ClN5O/c1-2-14-9-17(27)10-18-15(11-24-19(14)18)12-25-26-20(22)23-8-7-13-3-5-16(21)6-4-13/h3-6,9-12,24,27H,2,7-8H2,1H3,(H3,22,23,26)/b25-12+
定義日:2022-08-03
最終更新日:2023-02-24
公開日:2023-03-01
識別子（ID）:1-[2-(4-chlorophenyl)ethyl]-3-[(7-ethyl-5-oxidanyl-1~{H}-indol-3-yl)methylideneamino]guanidine
IYM
IYM
表記:[(1S)-7-ethoxy-6-methoxy-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-morpholin-4-yl-methanone
組成式:C28 H35 N3 O5
SMILES:CCOc1cc2[CH](CCc3c[nH]c4ccc(OC)cc34)N(CCc2cc1OC)C(=O)N5CCOCC5
InChi:InChI=1S/C28H35N3O5/c1-4-36-27-17-23-19(15-26(27)34-3)9-10-31(28(32)30-11-13-35-14-12-30)25(23)8-5-20-18-29-24-7-6-21(33-2)16-22(20)24/h6-7,15-18,25,29H,4-5,8-14H2,1-3H3/t25-/m0/s1
定義日:2022-08-03
最終更新日:2023-02-24
公開日:2023-03-01
識別子（ID）:[(1~{S})-7-ethoxy-6-methoxy-1-[2-(5-methoxy-1~{H}-indol-3-yl)ethyl]-3,4-dihydro-1~{H}-isoquinolin-2-yl]-morpholin-4-yl-methanone

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件を2025-10-22に公開中

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