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W3T
W3T
表記:1-[(1~{S},5~{R})-3-[7-(8-ethynyl-7-fluoranyl-3-oxidanyl-naphthalen-1-yl)-8-fluoranyl-2-[[(2~{R},8~{S})-2-fluoranyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone
組成式:C35 H33 F3 N6 O3
SMILES:CC(=O)N1[CH]2CC[CH]1CN(C2)c3nc(OC[C]45CCCN4C[CH](F)C5)nc6c(F)c(ncc36)c7cc(O)cc8ccc(F)c(C#C)c78
InChi:InChI=1S/C35H33F3N6O3/c1-3-25-28(37)8-5-20-11-24(46)12-26(29(20)25)31-30(38)32-27(14-39-31)33(42-16-22-6-7-23(17-42)44(22)19(2)45)41-34(40-32)47-18-35-9-4-10-43(35)15-21(36)13-35/h1,5,8,11-12,14,21-23,46H,4,6-7,9-10,13,15-18H2,2H3/t21-,22-,23+,35+/m1/s1
定義日:2023-09-19
最終更新日:2024-10-02
公開日:2024-09-11
識別子（ID）:1-[(1~{S},5~{R})-3-[7-(8-ethynyl-7-fluoranyl-3-oxidanyl-naphthalen-1-yl)-8-fluoranyl-2-[[(2~{R},8~{S})-2-fluoranyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone
LBY
LBY
表記:N~6~-(tert-butoxycarbonyl)-L-lysine
組成式:C11 H22 N2 O4
SMILES:O=C(OC(C)(C)C)NCCCCC(C(=O)O)N
InChi:InChI=1S/C11H22N2O4/c1-11(2,3)17-10(16)13-7-5-4-6-8(12)9(14)15/h8H,4-7,12H2,1-3H3,(H,13,16)(H,14,15)/t8-/m0/s1
定義日:2005-07-05
最終更新日:2024-10-02
識別子（ID）:N~6~-(tert-butoxycarbonyl)-L-lysine
NIO
NIO
表記:NICOTINIC ACID
組成式:C6 H5 N O2
SMILES:O=C(O)c1cccnc1
InChi:InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)
定義日:1999-07-08
最終更新日:2024-10-02
識別子（ID）:pyridine-3-carboxylic acid
A1ADY
A1ADY
表記:(2~{S})-2-azanyl-3-[2-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]phenyl]propan-1-ol
組成式:C9 H10 N2 O4
SMILES:O=[N+]([O-])c1ccccc1CC(N)C(=O)O
InChi:InChI=1S/C9H10N2O4/c10-7(9(12)13)5-6-3-1-2-4-8(6)11(14)15/h1-4,7H,5,10H2,(H,12,13)/t7-/m0/s1
定義日:2024-01-29
最終更新日:2024-10-02
公開日:2024-03-13
識別子（ID）:2-nitro-L-phenylalanine
A1ADZ
A1ADZ
表記:(2S)-2-amino-3-(2-methoxyphenyl)propan-1-ol
組成式:C10 H13 N O3
SMILES:COc1ccccc1CC(N)C(=O)O
InChi:InChI=1S/C10H13NO3/c1-14-9-5-3-2-4-7(9)6-8(11)10(12)13/h2-5,8H,6,11H2,1H3,(H,12,13)/t8-/m0/s1
定義日:2024-01-29
最終更新日:2024-10-02
公開日:2024-03-13
識別子（ID）:2-methoxy-L-phenylalanine
A1L0C
A1L0C
表記:[(1R)-1-[(1-cyclohexyl-1,2,3-triazol-4-yl)carbonylamino]-3-methyl-butyl]boronic acid
組成式:C14 H25 B N4 O3
SMILES:CC(C)C[CH](NC(=O)c1cn(nn1)C2CCCCC2)B(O)O
InChi:InChI=1S/C14H25BN4O3/c1-10(2)8-13(15(21)22)16-14(20)12-9-19(18-17-12)11-6-4-3-5-7-11/h9-11,13,21-22H,3-8H2,1-2H3,(H,16,20)/t13-/m0/s1
定義日:2024-04-09
最終更新日:2024-10-02
公開日:2024-07-31
識別子（ID）:[(1~{R})-1-[(1-cyclohexyl-1,2,3-triazol-4-yl)carbonylamino]-3-methyl-butyl]boronic acid
A1L0D
A1L0D
表記:[(~{R})-cyclohexyl-[(1-cyclohexyl-1,2,3-triazol-4-yl)carbonylamino]methyl]boronic acid
組成式:C16 H27 B N4 O3
SMILES:OB(O)[CH](NC(=O)c1cn(nn1)C2CCCCC2)C3CCCCC3
InChi:InChI=1S/C16H27BN4O3/c22-16(18-15(17(23)24)12-7-3-1-4-8-12)14-11-21(20-19-14)13-9-5-2-6-10-13/h11-13,15,23-24H,1-10H2,(H,18,22)/t15-/m0/s1
定義日:2024-04-09
最終更新日:2024-10-02
公開日:2024-07-31
識別子（ID）:[(~{R})-cyclohexyl-[(1-cyclohexyl-1,2,3-triazol-4-yl)carbonylamino]methyl]boronic acid
ZPR
ZPR
表記:N-BENZYLOXYCARBONYL-L-PROLYL-L-PROLINAL
組成式:C18 H22 N2 O4
SMILES:O=C(N1C(C=O)CCC1)C3N(C(=O)OCc2ccccc2)CCC3
InChi:InChI=1S/C18H22N2O4/c21-12-15-8-4-10-19(15)17(22)16-9-5-11-20(16)18(23)24-13-14-6-2-1-3-7-14/h1-3,6-7,12,15-16H,4-5,8-11,13H2/t15-,16-/m0/s1
別名:Z-PRO-PROLINAL
定義日:1999-07-08
最終更新日:2024-09-27
識別子（ID）:benzyl (2S)-2-{[(2S)-2-formylpyrrolidin-1-yl]carbonyl}pyrrolidine-1-carboxylate
XPC
XPC
表記:(3S,4R)-4-aminopyrrolidine-3-carboxylic acid
組成式:C5 H10 N2 O2
SMILES:O=C(O)C1CNCC1N
InChi:InChI=1S/C5H10N2O2/c6-4-2-7-1-3(4)5(8)9/h3-4,7H,1-2,6H2,(H,8,9)/t3-,4-/m0/s1
別名:(3R,4S)-3-Aminopyrrolidine-4-carboxylic acid
定義日:2008-02-05
最終更新日:2024-09-27
識別子（ID）:(3S,4R)-4-aminopyrrolidine-3-carboxylic acid
WEL
WEL
表記:(1S,2S)-2-{[N-({2-[(1H-benzimidazol-2-yl)sulfanyl]-2-methylpropoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
組成式:C25 H37 N5 O8 S2
SMILES:CC(C)CC(NC(=O)OCC(C)(C)Sc1nc2ccccc2[NH]1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
InChi:InChI=1S/C25H37N5O8S2/c1-14(2)11-18(21(32)27-19(22(33)40(35,36)37)12-15-9-10-26-20(15)31)30-24(34)38-13-25(3,4)39-23-28-16-7-5-6-8-17(16)29-23/h5-8,14-15,18-19,22,33H,9-13H2,1-4H3,(H,26,31)(H,27,32)(H,28,29)(H,30,34)(H,35,36,37)/t15-,18-,19-,22-/m0/s1
定義日:2022-09-05
最終更新日:2024-09-27
公開日:2022-09-14
識別子（ID）:(1S,2S)-2-{[N-({2-[(1H-benzimidazol-2-yl)sulfanyl]-2-methylpropoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
Y5S
Y5S
表記:(1S,2S)-2-((S)-2-(((((1R,3s,5S)-bicyclo[3.3.1]nonan-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
組成式:C24 H41 N3 O8 S
SMILES:CC(CC(C(=O)NC(C(O)S(=O)(=O)O)CC1CCNC1=O)NC(OCC3CC2CCCC(C2)C3)=O)C
InChi:InChI=1S/C24H41N3O8S/c1-14(2)8-19(27-24(31)35-13-17-10-15-4-3-5-16(9-15)11-17)22(29)26-20(23(30)36(32,33)34)12-18-6-7-25-21(18)28/h14-20,23,30H,3-13H2,1-2H3,(H,25,28)(H,26,29)(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19-,20-,23-/m0/s1
定義日:2021-02-04
最終更新日:2024-09-27
公開日:2021-02-17
識別子（ID）:(1S,2S)-2-{[N-({[(3-endo)-bicyclo[3.3.1]nonan-3-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
PUK
PUK
表記:N-[(2S)-2-amino-3-phenylpropyl]-L-phenylalanine
組成式:C18 H22 N2 O2
SMILES:O=C(O)C(NCC(N)Cc1ccccc1)Cc2ccccc2
InChi:InChI=1S/C18H22N2O2/c19-16(11-14-7-3-1-4-8-14)13-20-17(18(21)22)12-15-9-5-2-6-10-15/h1-10,16-17,20H,11-13,19H2,(H,21,22)/t16-,17-/m0/s1
定義日:2009-02-06
最終更新日:2024-09-27
識別子（ID）:N-[(2S)-2-amino-3-phenylpropyl]-L-phenylalanine
JPY
JPY
表記:N-(pyren-1-ylmethyl)acetamide
組成式:C19 H15 N O
SMILES:O=C(NCc4ccc2ccc1cccc3c1c2c4cc3)C
InChi:InChI=1S/C19H15NO/c1-12(21)20-11-16-8-7-15-6-5-13-3-2-4-14-9-10-17(16)19(15)18(13)14/h2-10H,11H2,1H3,(H,20,21)
定義日:2015-01-13
最終更新日:2024-09-27
公開日:2015-04-01
識別子（ID）:N-(pyren-1-ylmethyl)acetamide
V3K
V3K
表記:4-methanoyl-~{N}-[(1-methylpyrazol-4-yl)methyl]benzamide
組成式:C13 H13 N3 O2
SMILES:Cn1cc(CNC(=O)c2ccc(C=O)cc2)cn1
InChi:InChI=1S/C13H13N3O2/c1-16-8-11(7-15-16)6-14-13(18)12-4-2-10(9-17)3-5-12/h2-5,7-9H,6H2,1H3,(H,14,18)
定義日:2021-04-09
最終更新日:2024-09-27
公開日:2021-06-09
識別子（ID）:4-methanoyl-~{N}-[(1-methylpyrazol-4-yl)methyl]benzamide
UAX
UAX
表記:~{tert}-butyl ~{N}-[1-[(2~{S})-3-cyclopropyl-1-oxidanylidene-1-[[(2~{S},3~{S})-3-oxidanyl-4-oxidanylidene-1-[(3~{R})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate
組成式:C31 H41 N5 O7
SMILES:CC(C)(C)OC(=O)NC1=CC=CN([CH](CC2CC2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)C(=O)NCc4ccccc4)C1=O
InChi:InChI=1S/C31H41N5O7/c1-31(2,3)43-30(42)35-22-10-7-15-36(29(22)41)24(16-19-11-12-19)27(39)34-23(17-21-13-14-32-26(21)38)25(37)28(40)33-18-20-8-5-4-6-9-20/h4-10,15,19,21,23-25,37H,11-14,16-18H2,1-3H3,(H,32,38)(H,33,40)(H,34,39)(H,35,42)/t21-,23+,24+,25+/m1/s1
別名:(S,S,R)-13b
定義日:2023-01-31
最終更新日:2024-09-27
公開日:2024-08-07
識別子（ID）:~{tert}-butyl ~{N}-[1-[(2~{S})-3-cyclopropyl-1-oxidanylidene-1-[[(2~{S},3~{S})-3-oxidanyl-4-oxidanylidene-1-[(3~{R})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate
JQ0
JQ0
表記:methyl 2-[(3~{a}~{R},6~{R},8~{a}~{S})-6-(2-methylpropyl)-8-oxidanylidene-1,2,3,3~{a},6,8~{a}-hexahydropyrrolo[2,3-c]azepin-7-yl]ethanoate
組成式:C15 H24 N2 O3
SMILES:COC(=O)CN1[CH](CC(C)C)C=C[CH]2CCN[CH]2C1=O
InChi:InChI=1S/C15H24N2O3/c1-10(2)8-12-5-4-11-6-7-16-14(11)15(19)17(12)9-13(18)20-3/h4-5,10-12,14,16H,6-9H2,1-3H3/t11-,12-,14-/m0/s1
定義日:2023-08-08
最終更新日:2024-09-27
公開日:2023-08-16
識別子（ID）:methyl 2-[(3~{a}~{R},6~{R},8~{a}~{S})-6-(2-methylpropyl)-8-oxidanylidene-1,2,3,3~{a},6,8~{a}-hexahydropyrrolo[2,3-c]azepin-7-yl]ethanoate
I1S
I1S
表記:[(1S)-1-{[(benzyloxy)carbonyl]amino}-2-phenylethyl]phosphonic acid
組成式:C16 H18 N O5 P
SMILES:O=P(O)(O)C(NC(=O)OCc1ccccc1)Cc2ccccc2
InChi:InChI=1S/C16H18NO5P/c18-16(22-12-14-9-5-2-6-10-14)17-15(23(19,20)21)11-13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H,17,18)(H2,19,20,21)/t15-/m0/s1
定義日:2011-03-08
最終更新日:2024-09-27
公開日:2014-01-22
識別子（ID）:[(1S)-1-{[(benzyloxy)carbonyl]amino}-2-phenylethyl]phosphonic acid
WUZ
WUZ
表記:N-[(2,4-dichlorophenyl)methyl]-4-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzamide
組成式:C19 H16 Cl2 N2 O3
SMILES:Clc1ccc(CNC(=O)c2ccc(cc2)N2C(=O)CC(C)C2=O)c(Cl)c1
InChi:InChI=1S/C19H16Cl2N2O3/c1-11-8-17(24)23(19(11)26)15-6-3-12(4-7-15)18(25)22-10-13-2-5-14(20)9-16(13)21/h2-7,9,11H,8,10H2,1H3,(H,22,25)/t11-/m1/s1
定義日:2023-10-13
最終更新日:2024-09-27
公開日:2024-06-26
識別子（ID）:N-[(2,4-dichlorophenyl)methyl]-4-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzamide
JAO
JAO
表記:(2S)-2-methylheptadecan-1-ol
組成式:C18 H38 O
SMILES:OCC(CCCCCCCCCCCCCCC)C
InChi:InChI=1S/C18H38O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(2)17-19/h18-19H,3-17H2,1-2H3/t18-/m0/s1
定義日:2013-04-10
最終更新日:2024-09-27
公開日:2013-04-24
識別子（ID）:(2S)-2-methylheptadecan-1-ol
YMA
YMA
表記:7,10,13-TRI(CARBOXYMETHYL)-5,15-DIOXO-4,7,10,13,16-PENTAAZA-1,19-DITHIANONADECANE
組成式:C18 H33 N5 O8 S2
SMILES:O=C(NCCS)CN(CCN(CC(=O)O)CCN(CC(=O)NCCS)CC(=O)O)CC(=O)O
InChi:InChI=1S/C18H33N5O8S2/c24-14(19-1-7-32)9-22(12-17(28)29)5-3-21(11-16(26)27)4-6-23(13-18(30)31)10-15(25)20-2-8-33/h32-33H,1-13H2,(H,19,24)(H,20,25)(H,26,27)(H,28,29)(H,30,31)
定義日:2004-10-14
最終更新日:2024-09-27
識別子（ID）:N,N-bis{2-[(carboxymethyl){2-oxo-2-[(2-sulfanylethyl)amino]ethyl}amino]ethyl}glycine
V3M
V3M
表記:2-deoxy-2-fluoro-alpha-D-arabinofuranose
組成式:C5 H9 F O4
SMILES:OC1OC(CO)C(C1F)O
InChi:InChI=1S/C5H9FO4/c6-3-4(8)2(1-7)10-5(3)9/h2-5,7-9H,1H2/t2-,3+,4-,5+/m1/s1
定義日:2020-06-20
最終更新日:2024-09-27
公開日:2020-07-01
識別子（ID）:2-deoxy-2-fluoro-alpha-D-arabinofuranose
KJ0
KJ0
表記:N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-4-(cyclopropylamino)-3-oxidanyl-4-oxidanylidene-1-[(3S)-2-oxidanylidenepiperidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-1-benzofuran-2-carboxamide
組成式:C30 H40 N4 O6
SMILES:O[CH]([CH](C[CH]1CCCNC1=O)NC(=O)[CH](CC2CCCCC2)NC(=O)c3oc4ccccc4c3)C(=O)NC5CC5
InChi:InChI=1S/C30H40N4O6/c35-26(30(39)32-21-12-13-21)22(16-20-10-6-14-31-27(20)36)33-28(37)23(15-18-7-2-1-3-8-18)34-29(38)25-17-19-9-4-5-11-24(19)40-25/h4-5,9,11,17-18,20-23,26,35H,1-3,6-8,10,12-16H2,(H,31,36)(H,32,39)(H,33,37)(H,34,38)/t20-,22-,23-,26-/m0/s1
定義日:2022-09-22
最終更新日:2024-09-27
公開日:2023-09-20
識別子（ID）:~{N}-[(2~{S})-3-cyclohexyl-1-[[(2~{S},3~{S})-4-(cyclopropylamino)-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepiperidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-1-benzofuran-2-carboxamide
IH7
IH7
表記:~{N}-[4-[(1~{R})-1-[3,5-bis(chloranyl)pyridin-4-yl]ethoxy]-5-cyano-pyridin-2-yl]-6-bromanyl-5-(hydroxymethyl)-1-(2-morpholin-4-ylethyl)pyrrolo[3,2-b]pyridine-3-carboxamide
組成式:C28 H24 Br Cl2 N7 O4
SMILES:C[CH](Oc1cc(NC(=O)c2cn(CCN3CCOCC3)c4cc(Br)c(C=O)nc24)ncc1C#N)c5c(Cl)cncc5Cl
InChi:InChI=1S/C28H24BrCl2N7O4/c1-16(26-20(30)12-33-13-21(26)31)42-24-9-25(34-11-17(24)10-32)36-28(40)18-14-38(3-2-37-4-6-41-7-5-37)23-8-19(29)22(15-39)35-27(18)23/h8-9,11-16H,2-7H2,1H3,(H,34,36,40)/t16-/m1/s1
定義日:2022-06-30
最終更新日:2024-09-27
公開日:2022-11-16
識別子（ID）:~{N}-[4-[1-[3,5-bis(chloranyl)pyridin-4-yl]ethoxy]-5-cyano-pyridin-2-yl]-6-bromanyl-5-methanoyl-1-(2-morpholin-4-ylethyl)pyrrolo[3,2-b]pyridine-3-carboxamide
WEQ
WEQ
表記:(1~{R},2~{S})-2-[[(2~{S})-2-[[2-(1~{H}-benzimidazol-2-ylsulfanyl)-2-methyl-propoxy]carbonylamino]-4-methyl-pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid;molecular oxygen
組成式:C25 H37 N5 O8 S2
SMILES:CC(C)CC(NC(=O)OCC(C)(C)Sc1nc2ccccc2[NH]1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
InChi:InChI=1S/C25H37N5O8S2/c1-14(2)11-18(21(32)27-19(22(33)40(35,36)37)12-15-9-10-26-20(15)31)30-24(34)38-13-25(3,4)39-23-28-16-7-5-6-8-17(16)29-23/h5-8,14-15,18-19,22,33H,9-13H2,1-4H3,(H,26,31)(H,27,32)(H,28,29)(H,30,34)(H,35,36,37)/t15-,18-,19-,22+/m0/s1
定義日:2022-09-05
最終更新日:2024-09-27
公開日:2022-09-14
識別子（ID）:(1R,2S)-2-{[N-({2-[(1H-benzimidazol-2-yl)sulfanyl]-2-methylpropoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
Y5X
Y5X
表記:2-chloro-N-(5-fluoropyridin-3-yl)-5-nitrobenzamide
組成式:C12 H7 Cl F N3 O3
SMILES:O=C(Nc1cc(F)cnc1)c1cc(ccc1Cl)[N+]([O-])=O
InChi:InChI=1S/C12H7ClFN3O3/c13-11-2-1-9(17(19)20)4-10(11)12(18)16-8-3-7(14)5-15-6-8/h1-6H,(H,16,18)
定義日:2023-01-05
最終更新日:2024-09-27
公開日:2024-04-17
識別子（ID）:2-chloro-N-(5-fluoropyridin-3-yl)-5-nitrobenzamide

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件を2024-11-13に公開中

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