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22C
22C
表記:1-{4-[(2,4-dichlorophenoxy)acetyl]piperazin-1-yl}propan-1-one
組成式:C15 H18 Cl2 N2 O3
SMILES:O=C(N1CCN(C(=O)CC)CC1)COc2ccc(Cl)cc2Cl
InChi:InChI=1S/C15H18Cl2N2O3/c1-2-14(20)18-5-7-19(8-6-18)15(21)10-22-13-4-3-11(16)9-12(13)17/h3-4,9H,2,5-8,10H2,1H3
定義日:2013-08-22
最終更新日:2024-09-27
公開日:2013-11-27
識別子（ID）:1-{4-[(2,4-dichlorophenoxy)acetyl]piperazin-1-yl}propan-1-one
22G
22G
表記:N-[(2S)-2-amino-3-phenylpropyl]-L-tyrosine
組成式:C18 H22 N2 O3
SMILES:O=C(O)C(NCC(N)Cc1ccccc1)Cc2ccc(O)cc2
InChi:InChI=1S/C18H22N2O3/c19-15(10-13-4-2-1-3-5-13)12-20-17(18(22)23)11-14-6-8-16(21)9-7-14/h1-9,15,17,20-21H,10-12,19H2,(H,22,23)/t15-,17-/m0/s1
定義日:2013-08-23
最終更新日:2024-09-27
公開日:2014-01-15
識別子（ID）:N-[(2S)-2-amino-3-phenylpropyl]-L-tyrosine
Q8X
Q8X
表記:(2~{R})-2-azanyl-3-[(6-pyridin-2-ylpyridin-3-yl)methylsulfanyl]propanal
組成式:C14 H15 N3 O2 S
SMILES:N[CH](CSCc1ccc(nc1)c2ccccn2)C(O)=O
InChi:InChI=1S/C14H15N3O2S/c15-11(14(18)19)9-20-8-10-4-5-13(17-7-10)12-3-1-2-6-16-12/h1-7,11H,8-9,15H2,(H,18,19)/t11-/m0/s1
定義日:2022-07-20
最終更新日:2024-09-27
公開日:2023-08-16
識別子（ID）:(2~{R})-2-azanyl-3-[(6-pyridin-2-ylpyridin-3-yl)methylsulfanyl]propanoic acid
Q93
Q93
表記:(1R,2R,3S,4S)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
組成式:C19 H23 F N2 O3
SMILES:O=C(C1C(C(=O)O)C2CCC1C2)N1CCN(CC1)c1ccc(F)cc1
InChi:InChI=1S/C19H23FN2O3/c20-14-3-5-15(6-4-14)21-7-9-22(10-8-21)18(23)16-12-1-2-13(11-12)17(16)19(24)25/h3-6,12-13,16-17H,1-2,7-11H2,(H,24,25)/t12-,13+,16-,17+/m0/s1
定義日:2022-06-02
最終更新日:2024-09-27
公開日:2022-07-06
識別子（ID）:(1R,2R,3S,4S)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
3V2
3V2
表記:[(1R)-1-aminopropyl]phosphonic acid
組成式:C3 H10 N O3 P
SMILES:O=P(O)(O)C(N)CC
InChi:InChI=1S/C3H10NO3P/c1-2-3(4)8(5,6)7/h3H,2,4H2,1H3,(H2,5,6,7)/t3-/m1/s1
定義日:2014-11-09
最終更新日:2024-09-27
公開日:2015-02-11
識別子（ID）:[(1R)-1-aminopropyl]phosphonic acid
3V3
3V3
表記:1-amino-3,6,9,12-tetraoxapentadecan-15-oic acid
組成式:C11 H23 N O6
SMILES:O=C(O)CCOCCOCCOCCOCCN
InChi:InChI=1S/C11H23NO6/c12-2-4-16-6-8-18-10-9-17-7-5-15-3-1-11(13)14/h1-10,12H2,(H,13,14)
定義日:2014-11-09
最終更新日:2024-09-27
公開日:2015-02-11
識別子（ID）:1-amino-3,6,9,12-tetraoxapentadecan-15-oic acid
3V5
3V5
表記:(3S,5S)-3-({[(aminomethyl)amino]methyl}sulfanyl)-5-[(2S)-1,3-dioxobutan-2-yl]-L-proline
組成式:C11 H19 N3 O4 S
SMILES:O=C(C(C=O)C1NC(C(=O)O)C(SCNCN)C1)C
InChi:InChI=1S/C11H19N3O4S/c1-6(16)7(3-15)8-2-9(19-5-13-4-12)10(14-8)11(17)18/h3,7-10,13-14H,2,4-5,12H2,1H3,(H,17,18)/t7-,8-,9-,10-/m0/s1
別名:olivanic acid analog, open from
定義日:2014-11-05
最終更新日:2024-09-27
公開日:2015-07-29
識別子（ID）:(3S,5S)-3-({[(aminomethyl)amino]methyl}sulfanyl)-5-[(2S)-1,3-dioxobutan-2-yl]-L-proline
3V7
3V7
表記:3-[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]propan-1-ol
組成式:C6 H11 N3 O2
SMILES:OCCCn1nnc(c1)CO
InChi:InChI=1S/C6H11N3O2/c10-3-1-2-9-4-6(5-11)7-8-9/h4,10-11H,1-3,5H2
定義日:2014-11-11
最終更新日:2024-09-27
公開日:2015-03-04
識別子（ID）:3-[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]propan-1-ol
Q9D
Q9D
表記:benzyl [(2S)-1-(3-nitrophenyl)-3-oxobutan-2-yl]carbamate
組成式:C18 H18 N2 O5
SMILES:c1c(cc(cc1)CC(C(C)=O)NC(=O)OCc2ccccc2)[N+](=O)[O-]
InChi:InChI=1S/C18H18N2O5/c1-13(21)17(11-15-8-5-9-16(10-15)20(23)24)19-18(22)25-12-14-6-3-2-4-7-14/h2-10,17H,11-12H2,1H3,(H,19,22)/t17-/m0/s1
定義日:2019-10-07
最終更新日:2024-09-27
公開日:2020-09-09
識別子（ID）:benzyl [(2S)-1-(3-nitrophenyl)-3-oxobutan-2-yl]carbamate
3V8
3V8
表記:(4S)-4-[4-(2-carboxyethyl)-1H-1,2,3-triazol-1-yl]-L-proline
組成式:C10 H14 N4 O4
SMILES:O=C(O)C2NCC(n1nnc(c1)CCC(=O)O)C2
InChi:InChI=1S/C10H14N4O4/c15-9(16)2-1-6-5-14(13-12-6)7-3-8(10(17)18)11-4-7/h5,7-8,11H,1-4H2,(H,15,16)(H,17,18)/t7-,8-/m0/s1
定義日:2014-11-12
最終更新日:2024-09-27
公開日:2015-03-04
識別子（ID）:(4S)-4-[4-(2-carboxyethyl)-1H-1,2,3-triazol-1-yl]-L-proline
3VF
3VF
表記:N-[(2-cyanopyrimidin-4-yl)methyl]-3-[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-4-methoxybenzamide
組成式:C24 H20 Cl2 N4 O3
SMILES:N#Cc1nc(ccn1)CNC(=O)c3ccc(OC)c(C(=O)C(c2cc(Cl)cc(Cl)c2)(C)C)c3
InChi:InChI=1S/C24H20Cl2N4O3/c1-24(2,15-9-16(25)11-17(26)10-15)22(31)19-8-14(4-5-20(19)33-3)23(32)29-13-18-6-7-28-21(12-27)30-18/h4-11H,13H2,1-3H3,(H,29,32)
定義日:2014-11-13
最終更新日:2024-09-27
公開日:2015-01-14
識別子（ID）:N-[(2-cyanopyrimidin-4-yl)methyl]-3-[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-4-methoxybenzamide
3VJ
3VJ
表記:3-[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-N-(2-{[(2Z)-2-iminoethyl]amino}-2-oxoethyl)-4-methoxybenzamide
組成式:C22 H23 Cl2 N3 O4
SMILES:Clc1cc(cc(Cl)c1)C(C(=O)c2cc(C(=O)NCC(=O)NCC=[N@H])ccc2OC)(C)C
InChi:InChI=1S/C22H23Cl2N3O4/c1-22(2,14-9-15(23)11-16(24)10-14)20(29)17-8-13(4-5-18(17)31-3)21(30)27-12-19(28)26-7-6-25/h4-6,8-11,25H,7,12H2,1-3H3,(H,26,28)(H,27,30)/b25-6-
定義日:2014-11-14
最終更新日:2024-09-27
公開日:2015-01-14
識別子（ID）:3-[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-N-(2-{[(2Z)-2-iminoethyl]amino}-2-oxoethyl)-4-methoxybenzamide
3VK
3VK
表記:N-[(2S)-2-(3,5-dichlorophenyl)-2-(ethylamino)acetyl]-3-methyl-L-valyl-N-[3-(methylsulfonyl)propyl]glycinamide
組成式:C22 H34 Cl2 N4 O5 S
SMILES:Clc1cc(cc(Cl)c1)C(C(=O)NC(C(=O)NCC(=O)NCCCS(=O)(=O)C)C(C)(C)C)NCC
InChi:InChI=1S/C22H34Cl2N4O5S/c1-6-25-18(14-10-15(23)12-16(24)11-14)20(30)28-19(22(2,3)4)21(31)27-13-17(29)26-8-7-9-34(5,32)33/h10-12,18-19,25H,6-9,13H2,1-5H3,(H,26,29)(H,27,31)(H,28,30)/t18-,19+/m0/s1
定義日:2014-11-14
最終更新日:2024-09-27
公開日:2015-01-14
識別子（ID）:N-[(2S)-2-(3,5-dichlorophenyl)-2-(ethylamino)acetyl]-3-methyl-L-valyl-N-[3-(methylsulfonyl)propyl]glycinamide
3VT
3VT
表記:[(3R)-1-hydroxy-4,5-dimethyl-6-(pyrazin-2-yloxy)-1,3-dihydro-2,1-benzoxaborol-3-yl]acetic acid
組成式:C15 H15 B N2 O5
SMILES:O=C(O)CC3OB(O)c2cc(Oc1nccnc1)c(c(c23)C)C
InChi:InChI=1S/C15H15BN2O5/c1-8-9(2)15-10(16(21)23-12(15)6-14(19)20)5-11(8)22-13-7-17-3-4-18-13/h3-5,7,12,21H,6H2,1-2H3,(H,19,20)/t12-/m1/s1
定義日:2014-11-19
最終更新日:2024-09-27
公開日:2015-08-05
識別子（ID）:[(3R)-1-hydroxy-4,5-dimethyl-6-(pyrazin-2-yloxy)-1,3-dihydro-2,1-benzoxaborol-3-yl]acetic acid
3VU
3VU
表記:{(3R)-6-[(3-amino-1,2,4-thiadiazol-5-yl)oxy]-1-hydroxy-4,5-dimethyl-1,3-dihydro-2,1-benzoxaborol-3-yl}acetic acid
組成式:C13 H14 B N3 O5 S
SMILES:O=C(O)CC3OB(O)c2cc(Oc1nc(ns1)N)c(c(c23)C)C
InChi:InChI=1S/C13H14BN3O5S/c1-5-6(2)11-7(14(20)22-9(11)4-10(18)19)3-8(5)21-13-16-12(15)17-23-13/h3,9,20H,4H2,1-2H3,(H2,15,17)(H,18,19)/t9-/m1/s1
定義日:2014-11-19
最終更新日:2024-09-27
公開日:2015-08-05
識別子（ID）:{(3R)-6-[(3-amino-1,2,4-thiadiazol-5-yl)oxy]-1-hydroxy-4,5-dimethyl-1,3-dihydro-2,1-benzoxaborol-3-yl}acetic acid
3W9
3W9
表記:4-(diethylamino)benzaldehyde
組成式:C11 H15 N O
SMILES:O=Cc1ccc(N(CC)CC)cc1
InChi:InChI=1S/C11H15NO/c1-3-12(4-2)11-7-5-10(9-13)6-8-11/h5-9H,3-4H2,1-2H3
定義日:2014-11-24
最終更新日:2024-09-27
公開日:2015-01-14
識別子（ID）:4-(diethylamino)benzaldehyde
QAC
QAC
表記:N-[4-(hydroxymethyl)benzoyl]-beta-alanine
組成式:C11 H13 N O4
SMILES:O=C(O)CCNC(=O)c1ccc(cc1)CO
InChi:InChI=1S/C11H13NO4/c13-7-8-1-3-9(4-2-8)11(16)12-6-5-10(14)15/h1-4,13H,5-7H2,(H,12,16)(H,14,15)
定義日:2014-10-01
最終更新日:2024-09-27
公開日:2014-12-03
識別子（ID）:N-[4-(hydroxymethyl)benzoyl]-beta-alanine
QAO
QAO
表記:2-chloro-N-[(1R)-2-{[2-(3-fluorophenyl)ethyl]amino}-2-oxo-1-(pyridin-3-yl)ethyl]-N-[4-(pentafluoro-lambda~6~-sulfanyl)phenyl]acetamide
組成式:C23 H19 Cl2 F6 N3 O2 S
SMILES:FS(F)(F)(F)(F)c1ccc(cc1)N(C(=O)C(Cl)Cl)C(c1cccnc1)C(=O)NCCc1cccc(F)c1
InChi:InChI=1S/C23H19Cl2F6N3O2S/c24-21(25)23(36)34(18-6-8-19(9-7-18)37(27,28,29,30)31)20(16-4-2-11-32-14-16)22(35)33-12-10-15-3-1-5-17(26)13-15/h1-9,11,13-14,20-21H,10,12H2,(H,33,35)/t20-/m1/s1
定義日:2022-06-03
最終更新日:2024-09-27
公開日:2023-06-07
識別子（ID）:2,2-dichloro-N-[(1R)-2-{[2-(3-fluorophenyl)ethyl]amino}-2-oxo-1-(pyridin-3-yl)ethyl]-N-[4-(pentafluoro-lambda~6~-sulfanyl)phenyl]acetamide
3WS
3WS
表記:N,2-dimethyl-L-alanine
組成式:C5 H11 N O2
SMILES:O=C(O)C(NC)(C)C
InChi:InChI=1S/C5H11NO2/c1-5(2,6-3)4(7)8/h6H,1-3H3,(H,7,8)
定義日:2014-12-01
最終更新日:2024-09-27
公開日:2015-03-25
識別子（ID）:N,2-dimethyl-L-alanine
3WT
3WT
表記:(3R,4S,5S)-3-methoxy-5-methyl-4-(methylamino)heptanoic acid
組成式:C10 H21 N O3
SMILES:O=C(O)CC(OC)C(NC)C(C)CC
InChi:InChI=1S/C10H21NO3/c1-5-7(2)10(11-3)8(14-4)6-9(12)13/h7-8,10-11H,5-6H2,1-4H3,(H,12,13)/t7-,8+,10-/m0/s1
定義日:2014-12-01
最終更新日:2024-09-27
公開日:2015-03-25
識別子（ID）:(3R,4S,5S)-3-methoxy-5-methyl-4-(methylamino)heptanoic acid
3WU
3WU
表記:(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoic acid
組成式:C9 H17 N O3
SMILES:O=C(O)C(C(OC)C1NCCC1)C
InChi:InChI=1S/C9H17NO3/c1-6(9(11)12)8(13-2)7-4-3-5-10-7/h6-8,10H,3-5H2,1-2H3,(H,11,12)/t6-,7+,8-/m1/s1
定義日:2014-12-01
最終更新日:2024-09-27
公開日:2015-03-25
識別子（ID）:(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoic acid
3WX
3WX
表記:2-methyl-L-proline
組成式:C6 H11 N O2
SMILES:O=C(O)C1(NCCC1)C
InChi:InChI=1S/C6H11NO2/c1-6(5(8)9)3-2-4-7-6/h7H,2-4H2,1H3,(H,8,9)/t6-/m0/s1
定義日:2014-12-01
最終更新日:2024-09-27
公開日:2015-03-25
識別子（ID）:2-methyl-L-proline
3X9
3X9
表記:3-{[(1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl]disulfanyl}-L-alanine
組成式:C12 H22 N2 O3 S2
SMILES:O=C(O)C(N)CSSCC1=CC(N(O)C1(C)C)(C)C
InChi:InChI=1S/C12H22N2O3S2/c1-11(2)5-8(12(3,4)14(11)17)6-18-19-7-9(13)10(15)16/h5,9,17H,6-7,13H2,1-4H3,(H,15,16)/t9-/m0/s1
別名:CYS with MTSL
定義日:2014-12-04
最終更新日:2024-09-27
公開日:2015-03-25
識別子（ID）:3-{[(1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl]disulfanyl}-L-alanine
3XI
3XI
表記:N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxidanylidene-1-[[(2S)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxidanylidene-butan-2-yl]cyclohexanecarboxamide
組成式:C26 H44 N4 O5
SMILES:CC(C)C[CH](NC(=O)[CH](NC(=O)C1CCCCC1)C(C)C)C(=O)N[CH](C[CH]2CCCNC2=O)C=O
InChi:InChI=1S/C26H44N4O5/c1-16(2)13-21(25(34)28-20(15-31)14-19-11-8-12-27-23(19)32)29-26(35)22(17(3)4)30-24(33)18-9-6-5-7-10-18/h15-22H,5-14H2,1-4H3,(H,27,32)(H,28,34)(H,29,35)(H,30,33)/t19-,20-,21-,22-/m0/s1
定義日:2022-02-01
最終更新日:2024-09-27
公開日:2022-04-13
識別子（ID）:~{N}-[(2~{S})-3-methyl-1-[[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxidanylidene-butan-2-yl]cyclohexanecarboxamide
QBV
QBV
表記:(2E)-3-(3-bromo-4-hydroxyphenyl)prop-2-enoic acid
組成式:C9 H7 Br O3
SMILES:C([C@H]=Cc1ccc(c(c1)Br)O)(O)=O
InChi:InChI=1S/C9H7BrO3/c10-7-5-6(1-3-8(7)11)2-4-9(12)13/h1-5,11H,(H,12,13)/b4-2+
定義日:2019-10-11
最終更新日:2024-09-27
公開日:2020-07-15
識別子（ID）:(2E)-3-(3-bromo-4-hydroxyphenyl)prop-2-enoic acid

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