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A1AUH
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
6I5
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
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
WBW
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
PIJ
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
WS8
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
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
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
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
WXE
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
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
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
WYZ
WYZ
表記:2-[3-[[pyridin-3-ylsulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenoxy]ethanoic acid
組成式:C21 H21 N3 O7 S2
SMILES:N[S](=O)(=O)c1ccc(CN(Cc2cccc(OCC(O)=O)c2)[S](=O)(=O)c3cccnc3)cc1
InChi:InChI=1S/C21H21N3O7S2/c22-32(27,28)19-8-6-16(7-9-19)13-24(33(29,30)20-5-2-10-23-12-20)14-17-3-1-4-18(11-17)31-15-21(25)26/h1-12H,13-15H2,(H,25,26)(H2,22,27,28)
別名:2-(3-((N-(4-sulfamoylbenzyl)pyridine-3-sulfonamido)methyl)phenoxy)acetic 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-[3-[[pyridin-3-ylsulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenoxy]ethanoic acid
X31
X31
表記:1-{4-[{2-(azonan-1-yl)-6-methoxy-7-[3-(piperidin-1-yl)propoxy]quinazolin-4-yl}(methyl)amino]piperidin-1-yl}ethan-1-one
組成式:C33 H52 N6 O3
SMILES:CC(=O)N1CCC(CC1)N(C)c1nc(nc2cc(OCCCN3CCCCC3)c(OC)cc21)N1CCCCCCCC1
InChi:InChI=1S/C33H52N6O3/c1-26(40)38-21-14-27(15-22-38)36(2)32-28-24-30(41-3)31(42-23-13-18-37-16-9-8-10-17-37)25-29(28)34-33(35-32)39-19-11-6-4-5-7-12-20-39/h24-25,27H,4-23H2,1-3H3
定義日:2023-10-20
最終更新日:2024-10-18
公開日:2024-10-23
識別子（ID）:1-{4-[{2-(azonan-1-yl)-6-methoxy-7-[3-(piperidin-1-yl)propoxy]quinazolin-4-yl}(methyl)amino]piperidin-1-yl}ethan-1-one
X3F
X3F
表記:5-(1,4-oxazepan-4-yl)-6-propanoylpyridine-2-carbonitrile
組成式:C14 H17 N3 O2
SMILES:CCC(=O)c1nc(C#N)ccc1N1CCCOCC1
InChi:InChI=1S/C14H17N3O2/c1-2-13(18)14-12(5-4-11(10-15)16-14)17-6-3-8-19-9-7-17/h4-5H,2-3,6-9H2,1H3
定義日:2023-10-20
最終更新日:2024-10-18
公開日:2024-10-23
識別子（ID）:5-(1,4-oxazepan-4-yl)-6-propanoylpyridine-2-carbonitrile
X3Q
X3Q
表記:(7M)-7-[(4S)-imidazo[1,2-b]pyridazin-3-yl]-1-[(1R)-1-phenylethyl]-3-(piperazin-1-yl)pyrido[3,4-b]pyrazin-2(1H)-one
組成式:C25 H24 N8 O
SMILES:CC(c1ccccc1)N1c2cc(ncc2N=C(N2CCNCC2)C1=O)c1cnc2cccnn12
InChi:InChI=1S/C25H24N8O/c1-17(18-6-3-2-4-7-18)32-21-14-19(22-16-28-23-8-5-9-29-33(22)23)27-15-20(21)30-24(25(32)34)31-12-10-26-11-13-31/h2-9,14-17,26H,10-13H2,1H3/t17-/m1/s1
定義日:2023-10-20
最終更新日:2024-10-18
公開日:2024-10-23
識別子（ID）:(7M)-7-[(4S)-imidazo[1,2-b]pyridazin-3-yl]-1-[(1R)-1-phenylethyl]-3-(piperazin-1-yl)pyrido[3,4-b]pyrazin-2(1H)-one
X4H
X4H
表記:Narazaciclib
組成式:C24 H27 N7 O
SMILES:CN1CCN(CC1)c1ccc(Nc2nc3N(C4CCCC4)C(=O)C(C#N)=Cc3cn2)cc1
InChi:InChI=1S/C24H27N7O/c1-29-10-12-30(13-11-29)20-8-6-19(7-9-20)27-24-26-16-18-14-17(15-25)23(32)31(22(18)28-24)21-4-2-3-5-21/h6-9,14,16,21H,2-5,10-13H2,1H3,(H,26,27,28)
別名:8-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile
定義日:2023-10-20
最終更新日:2024-10-18
公開日:2024-10-23
識別子（ID）:8-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile
X4N
X4N
表記:(1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
組成式:C24 H36 F3 N5 O4
SMILES:CC1(C)C2C(C(=O)NC(C=N)CC3CCCNC3=O)N(CC21)C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C
InChi:InChI=1S/C24H36F3N5O4/c1-22(2,3)17(31-21(36)24(25,26)27)20(35)32-11-14-15(23(14,4)5)16(32)19(34)30-13(10-28)9-12-7-6-8-29-18(12)33/h10,12-17,28H,6-9,11H2,1-5H3,(H,29,33)(H,30,34)(H,31,36)/b28-10+/t12-,13-,14-,15-,16-,17+/m0/s1
定義日:2023-10-22
最終更新日:2024-10-18
公開日:2024-10-23
識別子（ID）:(1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
X4W
X4W
表記:(6P)-6-[(4S)-imidazo[1,2-a]pyridin-3-yl]-4-[(1R)-1-phenylethyl]-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one
組成式:C22 H18 N4 O2
SMILES:CC(N1c2nc(ccc2OCC1=O)c1cnc2ccccn21)c1ccccc1
InChi:InChI=1S/C22H18N4O2/c1-15(16-7-3-2-4-8-16)26-21(27)14-28-19-11-10-17(24-22(19)26)18-13-23-20-9-5-6-12-25(18)20/h2-13,15H,14H2,1H3/t15-/m1/s1
定義日:2023-10-23
最終更新日:2024-10-18
公開日:2024-10-23
識別子（ID）:(6P)-6-[(4S)-imidazo[1,2-a]pyridin-3-yl]-4-[(1R)-1-phenylethyl]-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one
X5N
X5N
表記:(6P)-6-[(4R)-imidazo[1,2-a]pyridin-3-yl]-4-(piperidin-4-yl)-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one
組成式:C19 H19 N5 O2
SMILES:O=C1COc2ccc(nc2N1C1CCNCC1)c1cnc2ccccn21
InChi:InChI=1S/C19H19N5O2/c25-18-12-26-16-5-4-14(15-11-21-17-3-1-2-10-23(15)17)22-19(16)24(18)13-6-8-20-9-7-13/h1-5,10-11,13,20H,6-9,12H2
定義日:2023-10-23
最終更新日:2024-10-18
公開日:2024-10-23
識別子（ID）:(6P)-6-[(4R)-imidazo[1,2-a]pyridin-3-yl]-4-(piperidin-4-yl)-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one
X7F
X7F
表記:5,8-bis(oxidanyl)naphthalene-1,4-dione
組成式:C10 H6 O4
SMILES:Oc1ccc(O)c2C(=O)C=CC(=O)c12
InChi:InChI=1S/C10H6O4/c11-5-1-2-6(12)10-8(14)4-3-7(13)9(5)10/h1-4,11-12H
定義日:2023-10-24
最終更新日:2024-10-18
公開日:2024-10-23
識別子（ID）:5,8-bis(oxidanyl)naphthalene-1,4-dione
XFU
XFU
表記:5-[(3-fluorophenyl)methyl]-9-[[4-(trifluoromethyl)phenyl]methyl]-1,5,9,11-tetrazatricyclo[8.4.0.0^{2,7}]tetradeca-2(7),10-dien-8-one
組成式:C25 H24 F4 N4 O
SMILES:Fc1cccc(CN2CCC3=C(C2)C(=O)N(Cc4ccc(cc4)C(F)(F)F)C5=NCCCN35)c1
InChi:InChI=1S/C25H24F4N4O/c26-20-4-1-3-18(13-20)14-31-12-9-22-21(16-31)23(34)33(24-30-10-2-11-32(22)24)15-17-5-7-19(8-6-17)25(27,28)29/h1,3-8,13H,2,9-12,14-16H2
定義日:2023-11-01
最終更新日:2024-10-18
公開日:2024-10-23
識別子（ID）:5-[(3-fluorophenyl)methyl]-9-[[4-(trifluoromethyl)phenyl]methyl]-1,5,9,11-tetrazatricyclo[8.4.0.0^{2,7}]tetradeca-2(7),10-dien-8-one
U8S
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
YC3
YC3
表記:3-[2-(sulfanylmethyl)phenyl]-L-phenylalanine
組成式:C16 H17 N O2 S
SMILES:SCc1ccccc1c1cccc(CC(N)C(=O)O)c1
InChi:InChI=1S/C16H17NO2S/c17-15(16(18)19)9-11-4-3-6-12(8-11)14-7-2-1-5-13(14)10-20/h1-8,15,20H,9-10,17H2,(H,18,19)/t15-/m0/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）:3-[2-(sulfanylmethyl)phenyl]-L-phenylalanine
YRD
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

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件を2025-07-09に公開中

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