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KQ9
KQ9
表記:1-[(dimethylamino)methyl]cyclobutan-1-amine
組成式:C7 H16 N2
SMILES:CN(C)CC1(N)CCC1
InChi:InChI=1S/C7H16N2/c1-9(2)6-7(8)4-3-5-7/h3-6,8H2,1-2H3
定義日:2022-06-01
最終更新日:2024-09-27
公開日:2022-12-07
識別子（ID）:1-[(dimethylamino)methyl]cyclobutan-1-amine
0WN
0WN
表記:N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[(3S)-tetrahydrofuran-3-yloxy]quinazolin-6-yl}-4-(dimethylamino)butanamide
組成式:C24 H27 Cl F N5 O3
SMILES:Fc1ccc(cc1Cl)Nc4ncnc3cc(OC2CCOC2)c(cc34)NC(=O)CCCN(C)C
InChi:InChI=1S/C24H27ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h5-6,10-12,14,16H,3-4,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/t16-/m0/s1
別名:Afatinib, bound form
定義日:2012-07-27
最終更新日:2024-09-27
公開日:2012-08-24
識別子（ID）:N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[(3S)-tetrahydrofuran-3-yloxy]quinazolin-6-yl}-4-(dimethylamino)butanamide
0WO
0WO
表記:(2R,4S)-2-[(R)-carboxy{[(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbonyl]amino}methyl]-5,5-dimethyl-1,3-thiazolidine-4-carbo xylic acid
組成式:C19 H21 N3 O6 S
SMILES:O=C(NC(C(=O)O)C1SC(C(N1)C(=O)O)(C)C)c3c(onc3c2ccccc2)C
InChi:InChI=1S/C19H21N3O6S/c1-9-11(12(22-28-9)10-7-5-4-6-8-10)15(23)20-13(17(24)25)16-21-14(18(26)27)19(2,3)29-16/h4-8,13-14,16,21H,1-3H3,(H,20,23)(H,24,25)(H,26,27)/t13-,14-,16+/m0/s1
別名:Oxacillin, hydroxylated form
定義日:2012-07-27
最終更新日:2024-09-27
識別子（ID）:(2R,4S)-2-[(R)-carboxy{[(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbonyl]amino}methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
KQI
KQI
表記:6-azido-N-[(2S)-1-oxidanylidene-1-[[(2S,3R)-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-3-phenyl-propan-2-yl]hexanamide
組成式:C19 H27 N5 O4
SMILES:C[CH](O)[CH](NC(=O)[CH](Cc1ccccc1)NC(=O)CCCCCN=[N+]=[N-])C=O
InChi:InChI=1S/C19H27N5O4/c1-14(26)17(13-25)23-19(28)16(12-15-8-4-2-5-9-15)22-18(27)10-6-3-7-11-21-24-20/h2,4-5,8-9,13-14,16-17,26H,3,6-7,10-12H2,1H3,(H,22,27)(H,23,28)/t14-,16+,17-/m1/s1
別名:Beta-lactone antibacterial agent (open form)
定義日:2022-06-02
最終更新日:2024-09-27
公開日:2022-11-02
識別子（ID）:6-azido-~{N}-[(2~{S})-1-oxidanylidene-1-[[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-3-phenyl-propan-2-yl]hexanamide
KQN
KQN
表記:6-azido-N-[(2S)-1-oxidanylidene-1-[[(2S,3R)-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]propan-2-yl]hexanamide
組成式:C13 H23 N5 O4
SMILES:C[CH](O)[CH](NC(=O)[CH](C)NC(=O)CCCCCN=[N+]=[N-])C=O
InChi:InChI=1S/C13H23N5O4/c1-9(13(22)17-11(8-19)10(2)20)16-12(21)6-4-3-5-7-15-18-14/h8-11,20H,3-7H2,1-2H3,(H,16,21)(H,17,22)/t9-,10+,11+/m0/s1
別名:Beta-lactone antibacterial agent (open form)
定義日:2022-06-02
最終更新日:2024-09-27
公開日:2022-11-02
識別子（ID）:6-azido-~{N}-[(2~{S})-1-oxidanylidene-1-[[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]propan-2-yl]hexanamide
0WZ
0WZ
表記:3-(1H-pyrazol-1-yl)-L-tyrosine
組成式:C12 H13 N3 O3
SMILES:O=C(O)C(N)Cc1ccc(O)c(c1)n2nccc2
InChi:InChI=1S/C12H13N3O3/c13-9(12(17)18)6-8-2-3-11(16)10(7-8)15-5-1-4-14-15/h1-5,7,9,16H,6,13H2,(H,17,18)/t9-/m0/s1
定義日:2012-08-16
最終更新日:2024-09-27
公開日:2012-08-24
識別子（ID）:3-(1H-pyrazol-1-yl)-L-tyrosine
KR0
KR0
表記:3-decanoyloxypropyl decanoate
組成式:C23 H44 O4
SMILES:CCCCCCCCCC(=O)OCCCOC(=O)CCCCCCCCC
InChi:InChI=1S/C23H44O4/c1-3-5-7-9-11-13-15-18-22(24)26-20-17-21-27-23(25)19-16-14-12-10-8-6-4-2/h3-21H2,1-2H3
定義日:2015-12-09
最終更新日:2024-09-27
公開日:2016-12-21
識別子（ID）:3-decanoyloxypropyl decanoate
0XL
0XL
表記:2-amino-2-ethylbutanoic acid
組成式:C6 H13 N O2
SMILES:O=C(O)C(N)(CC)CC
InChi:InChI=1S/C6H13NO2/c1-3-6(7,4-2)5(8)9/h3-4,7H2,1-2H3,(H,8,9)
定義日:2012-08-29
最終更新日:2024-09-27
公開日:2013-07-31
識別子（ID）:2-amino-2-ethylbutanoic acid
0XM
0XM
表記:1,1-diphenylmethanamine
組成式:C13 H13 N
SMILES:c1(ccccc1)C(N)c2ccccc2
InChi:InChI=1S/C13H13N/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H,14H2
定義日:2012-08-29
最終更新日:2024-09-27
公開日:2013-07-31
識別子（ID）:1,1-diphenylmethanamine
0XN
0XN
表記:1,1-bis(4-fluorophenyl)methanamine
組成式:C13 H11 F2 N
SMILES:Fc1ccc(cc1)C(N)c2ccc(F)cc2
InChi:InChI=1S/C13H11F2N/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8,13H,16H2
定義日:2012-08-29
最終更新日:2024-09-27
公開日:2013-07-31
識別子（ID）:1,1-bis(4-fluorophenyl)methanamine
0XO
0XO
表記:2-methyl-D-lysine
組成式:C7 H16 N2 O2
SMILES:O=C(O)C(N)(CCCCN)C
InChi:InChI=1S/C7H16N2O2/c1-7(9,6(10)11)4-2-3-5-8/h2-5,8-9H2,1H3,(H,10,11)/t7-/m1/s1
定義日:2012-08-29
最終更新日:2024-09-27
公開日:2014-02-19
識別子（ID）:2-methyl-D-lysine
0XQ
0XQ
表記:(2R)-2,8-diamino-2-methyloctanoic acid
組成式:C9 H20 N2 O2
SMILES:O=C(O)C(N)(CCCCCCN)C
InChi:InChI=1S/C9H20N2O2/c1-9(11,8(12)13)6-4-2-3-5-7-10/h2-7,10-11H2,1H3,(H,12,13)/t9-/m1/s1
定義日:2012-08-29
最終更新日:2024-09-27
公開日:2014-02-19
識別子（ID）:(2R)-2,8-diamino-2-methyloctanoic acid
0XY
0XY
表記:5-fluoro-N-acetyl-alpha-D-glucosamine
組成式:C8 H14 F N O6
SMILES:FC1(OC(O)C(NC(=O)C)C(O)C1O)CO
InChi:InChI=1S/C8H14FNO6/c1-3(12)10-4-5(13)6(14)8(9,2-11)16-7(4)15/h4-7,11,13-15H,2H2,1H3,(H,10,12)/t4-,5-,6+,7?,8-/m1/s1
別名:N-[(2S,3R,4R,5S,6S)-6-fluoro-2,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl]acetamide
定義日:2012-09-05
最終更新日:2024-09-27
公開日:2012-12-14
識別子（ID）:N-[(2S,3R,4R,5S,6S)-6-fluoro-2,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl]acetamide (non-preferred name)
KRN
KRN
表記:(4R)-4-hydroxy-4-(2-hydroxyphenyl)butanoic acid
組成式:C10 H12 O4
SMILES:C(C(O)=O)CC(c1c(cccc1)O)O
InChi:InChI=1S/C10H12O4/c11-8-4-2-1-3-7(8)9(12)5-6-10(13)14/h1-4,9,11-12H,5-6H2,(H,13,14)/t9-/m1/s1
定義日:2017-05-29
最終更新日:2024-09-27
公開日:2022-12-28
識別子（ID）:(4R)-4-hydroxy-4-(2-hydroxyphenyl)butanoic acid
KRT
KRT
表記:(~{E})-3-[3-(dihydroxyboranyl)phenyl]prop-2-enoic acid
組成式:C9 H9 B O4
SMILES:OB(O)c1cccc(C=CC(O)=O)c1
InChi:InChI=1S/C9H9BO4/c11-9(12)5-4-7-2-1-3-8(6-7)10(13)14/h1-6,13-14H,(H,11,12)/b5-4+
定義日:2019-06-19
最終更新日:2024-09-27
公開日:2019-10-09
識別子（ID）:(~{E})-3-[3-(dihydroxyboranyl)phenyl]prop-2-enoic acid
0Y8
0Y8
表記:(4R)-4-[(7-bromoisoquinolin-1-yl)oxy]-L-proline
組成式:C14 H13 Br N2 O3
SMILES:O=C(O)C3NCC(Oc1nccc2c1cc(Br)cc2)C3
InChi:InChI=1S/C14H13BrN2O3/c15-9-2-1-8-3-4-16-13(11(8)5-9)20-10-6-12(14(18)19)17-7-10/h1-5,10,12,17H,6-7H2,(H,18,19)/t10-,12+/m1/s1
定義日:2012-09-12
最終更新日:2024-09-27
公開日:2012-12-07
識別子（ID）:(4R)-4-[(7-bromoisoquinolin-1-yl)oxy]-L-proline
0Y9
0Y9
表記:(1R,2S)-1-amino-2-ethenylcyclopropanecarboxylic acid
組成式:C6 H9 N O2
SMILES:O=C(O)C1(N)CC1C=C
InChi:InChI=1S/C6H9NO2/c1-2-4-3-6(4,7)5(8)9/h2,4H,1,3,7H2,(H,8,9)/t4-,6-/m1/s1
定義日:2012-09-12
最終更新日:2024-09-27
識別子（ID）:(1R,2S)-1-amino-2-ethenylcyclopropanecarboxylic acid
0YA
0YA
表記:cyclopropanesulfonamide
組成式:C3 H7 N O2 S
SMILES:O=S(=O)(N)C1CC1
InChi:InChI=1S/C3H7NO2S/c4-7(5,6)3-1-2-3/h3H,1-2H2,(H2,4,5,6)
定義日:2012-09-12
最終更新日:2024-09-27
公開日:2012-12-07
識別子（ID）:cyclopropanesulfonamide
KS0
KS0
表記:1-{4-[(4-fluorophenyl)methyl]piperazin-1-yl}propan-1-one
組成式:C14 H19 F N2 O
SMILES:CCC(=O)N1CCN(Cc2ccc(F)cc2)CC1
InChi:InChI=1S/C14H19FN2O/c1-2-14(18)17-9-7-16(8-10-17)11-12-3-5-13(15)6-4-12/h3-6H,2,7-11H2,1H3
定義日:2023-08-14
最終更新日:2024-09-27
公開日:2023-11-08
識別子（ID）:1-{4-[(4-fluorophenyl)methyl]piperazin-1-yl}propan-1-one
0YG
0YG
表記:N-[(2Z)-2-amino-3-(4-hydroxyphenyl)prop-2-enoyl]glycine
組成式:C11 H12 N2 O4
SMILES:NC(=Cc1ccc(O)cc1)C(=O)NCC(O)=O
InChi:InChI=1S/C11H12N2O4/c12-9(11(17)13-6-10(15)16)5-7-1-3-8(14)4-2-7/h1-5,14H,6,12H2,(H,13,17)(H,15,16)/b9-5-
定義日:2010-02-16
最終更新日:2024-09-27
識別子（ID）:2-[[(Z)-2-azanyl-3-(4-hydroxyphenyl)prop-2-enoyl]amino]ethanoic acid
KS9
KS9
表記:(phenylmethyl) N-[(3S,4S)-4-methyl-2-oxidanylidene-hexan-3-yl]carbamate
組成式:C15 H21 N O3
SMILES:CC[CH](C)[CH](NC(=O)OCc1ccccc1)C(C)=O
InChi:InChI=1S/C15H21NO3/c1-4-11(2)14(12(3)17)16-15(18)19-10-13-8-6-5-7-9-13/h5-9,11,14H,4,10H2,1-3H3,(H,16,18)/t11-,14-/m0/s1
別名:benzyl ((3S,4R)-1-chloro-4-methyl-2-oxohexan-3-yl)carb (reacted form of)
定義日:2022-06-07
最終更新日:2024-09-27
公開日:2023-06-14
識別子（ID）:(phenylmethyl) ~{N}-[(3~{S},4~{S})-4-methyl-2-oxidanylidene-hexan-3-yl]carbamate
0YT
0YT
表記:2-acetamido-2-deoxy-5-thio-beta-D-glucopyranose
組成式:C8 H15 N O5 S
SMILES:O=C(NC1C(O)C(O)C(SC1O)CO)C
InChi:InChI=1S/C8H15NO5S/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1
別名:2-(acetylamino)-2-deoxy-5-thio-beta-D-glucopyranose
定義日:2012-09-18
最終更新日:2024-09-27
公開日:2012-10-26
識別子（ID）:2-(acetylamino)-2-deoxy-5-thio-beta-D-glucopyranose
KSI
KSI
表記:1-[(3S)-4-[(3-chlorophenyl)methyl]-3-(2-methylpropyl)piperazin-1-yl]ethan-1-one
組成式:C17 H25 Cl N2 O
SMILES:CC(C)CC1CN(CCN1Cc1cc(Cl)ccc1)C(C)=O
InChi:InChI=1S/C17H25ClN2O/c1-13(2)9-17-12-19(14(3)21)7-8-20(17)11-15-5-4-6-16(18)10-15/h4-6,10,13,17H,7-9,11-12H2,1-3H3/t17-/m0/s1
定義日:2023-08-14
最終更新日:2024-09-27
公開日:2023-11-08
識別子（ID）:1-[(3S)-4-[(3-chlorophenyl)methyl]-3-(2-methylpropyl)piperazin-1-yl]ethan-1-one
KST
KST
表記:N~6~-(5-CARBOXY-3-THIENYL)-L-LYSINE
組成式:C11 H16 N2 O4 S
SMILES:O=C(O)C(N)CCCCNc1cc(sc1)C(=O)O
InChi:InChI=1S/C11H16N2O4S/c12-8(10(14)15)3-1-2-4-13-7-5-9(11(16)17)18-6-7/h5-6,8,13H,1-4,12H2,(H,14,15)(H,16,17)/t8-/m0/s1
定義日:2007-06-12
最終更新日:2024-09-27
識別子（ID）:N~6~-(5-carboxythiophen-3-yl)-L-lysine
KSU
KSU
表記:1-phenylpyrrolidine-2,5-dione
組成式:C10 H9 N O2
SMILES:O=C1CCC(=O)N1c2ccccc2
InChi:InChI=1S/C10H9NO2/c12-9-6-7-10(13)11(9)8-4-2-1-3-5-8/h1-5H,6-7H2
別名:N-Phenylmaleimide (reacted form of)
定義日:2022-06-07
最終更新日:2024-09-27
公開日:2023-06-14
識別子（ID）:1-phenylpyrrolidine-2,5-dione

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