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U1B
U1B
表記:4-nitro-3-[(3S)-3-oxidanylpiperidin-1-yl]benzaldehyde
組成式:C12 H14 N2 O4
SMILES:O[CH]1CCCN(C1)c2cc(C=O)ccc2[N](=O)=O
InChi:InChI=1S/C12H14N2O4/c15-8-9-3-4-11(14(17)18)12(6-9)13-5-1-2-10(16)7-13/h3-4,6,8,10,16H,1-2,5,7H2/t10-/m0/s1
別名:4-nitro-3-[(3~{S})-3-oxidanylpiperidin-1-yl]benzaldehyde
定義日:2021-01-17
最終更新日:2024-09-27
公開日:2021-06-09
識別子（ID）:4-nitro-3-[(3~{S})-3-oxidanylpiperidin-1-yl]benzaldehyde
BXA
BXA
表記:bromoacetic acid
組成式:C2 H3 Br O2
SMILES:BrCC(=O)O
InChi:InChI=1S/C2H3BrO2/c3-1-2(4)5/h1H2,(H,4,5)
定義日:2010-07-21
最終更新日:2024-09-27
識別子（ID）:bromoacetic acid
CS4
CS4
表記:S-[3-(3,4-DICHLOROPHENYL)-3-OXOPROPYL]-L-CYSTEINE
組成式:C12 H13 Cl2 N O3 S
SMILES:Clc1ccc(C(=O)CCSCC(C(=O)O)N)cc1Cl
InChi:InChI=1S/C12H13Cl2NO3S/c13-8-2-1-7(5-9(8)14)11(16)3-4-19-6-10(15)12(17)18/h1-2,5,10H,3-4,6,15H2,(H,17,18)/t10-/m0/s1
別名:(R)-2-AMINO-3-(3-(3,4-DICHLOROPHENYL)-3-OXOPROPYLTHIO)PROPANOIC ACID
定義日:2007-02-07
最終更新日:2024-09-27
識別子（ID）:S-[3-(3,4-dichlorophenyl)-3-oxopropyl]-L-cysteine
DMK
DMK
表記:3,3-DIMETHYL ASPARTIC ACID
組成式:C6 H11 N O4
SMILES:NC(C(C(O)=O)(C)C)C(=O)O
InChi:InChI=1S/C6H11NO4/c1-6(2,5(10)11)3(7)4(8)9/h3H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-/m1/s1
定義日:2003-01-30
最終更新日:2024-09-27
識別子（ID）:3,3-dimethyl-L-aspartic acid
H5M
H5M
表記:TRANS-3-HYDROXY-5-METHYLPROLINE
組成式:C6 H11 N O3
SMILES:O=C(O)C1NC(C)CC1O
InChi:InChI=1S/C6H11NO3/c1-3-2-4(8)5(7-3)6(9)10/h3-5,7-8H,2H2,1H3,(H,9,10)/t3-,4-,5-/m0/s1
定義日:1999-07-08
最終更新日:2024-09-27
識別子（ID）:(3S,5S)-3-hydroxy-5-methyl-L-proline
HIC
HIC
表記:4-METHYL-HISTIDINE
組成式:C7 H11 N3 O2
SMILES:O=C(O)C(N)Cc1ncn(c1)C
InChi:InChI=1S/C7H11N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1
定義日:1999-07-08
最終更新日:2024-09-27
識別子（ID）:1-methyl-L-histidine
6EM
6EM
表記:(2S)-1-amino-N,N,N-trimethyl-1-oxobutan-2-aminium
組成式:C7 H17 N2 O
SMILES:CCC(C(=O)N)[N+](C)(C)C
InChi:InChI=1S/C7H16N2O/c1-5-6(7(8)10)9(2,3)4/h6H,5H2,1-4H3,(H-,8,10)/p+1/t6-/m0/s1
定義日:2016-03-23
最終更新日:2024-09-27
公開日:2016-05-18
識別子（ID）:(2S)-1-amino-N,N,N-trimethyl-1-oxobutan-2-aminium
YVC
YVC
表記:7-[(1~{S})-1-[5-[(2-azanylethanoylamino)methyl]-2-oxidanylidene-1,3-oxazolidin-3-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
組成式:C25 H27 F N4 O7 S
SMILES:C[CH](N1C[CH](CNC(=O)CN)OC1=O)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4
InChi:InChI=1S/C25H27FN4O7S/c1-13(30-11-16(37-25(30)34)10-28-20(31)9-27)17-4-3-5-18-21(23(24(32)33)29-22(17)18)14-6-7-15(19(26)8-14)12-38(2,35)36/h3-8,13,16,29H,9-12,27H2,1-2H3,(H,28,31)(H,32,33)/t13-,16-/m0/s1
定義日:2023-06-21
最終更新日:2024-07-05
公開日:2024-07-10
識別子（ID）:7-[(1~{S})-1-[5-[(2-azanylethanoylamino)methyl]-2-oxidanylidene-1,3-oxazolidin-3-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
VLI
VLI
表記:(3S)-3-hydroxy-6-methyl-3-(trifluoromethyl)-1,3-dihydro-2H-indol-2-one
組成式:C10 H8 F3 N O2
SMILES:FC(F)(F)C1(O)c2ccc(C)cc2NC1=O
InChi:InChI=1S/C10H8F3NO2/c1-5-2-3-6-7(4-5)14-8(15)9(6,16)10(11,12)13/h2-4,16H,1H3,(H,14,15)/t9-/m0/s1
定義日:2022-08-29
最終更新日:2022-10-28
公開日:2022-11-02
識別子（ID）:(3S)-3-hydroxy-6-methyl-3-(trifluoromethyl)-1,3-dihydro-2H-indol-2-one
W36
W36
表記:2-amino-N-(3-fluoro-4-methylphenyl)ethane-1-sulfonamide
組成式:C9 H13 F N2 O2 S
SMILES:O=S(=O)(Nc1ccc(C)c(F)c1)CCN
InChi:InChI=1S/C9H13FN2O2S/c1-7-2-3-8(6-9(7)10)12-15(13,14)5-4-11/h2-3,6,12H,4-5,11H2,1H3
定義日:2022-09-02
最終更新日:2022-10-28
公開日:2022-11-02
識別子（ID）:2-amino-N-(3-fluoro-4-methylphenyl)ethane-1-sulfonamide
YED
YED
表記:(3S,6S,9S,15aR)-9-[(2S)-butan-2-yl]-3-(6,6-dihydroxyoctyl)-6-[(1-methoxy-1H-indol-3-yl)methyl]octahydro-2H-pyrido[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10(3H,12H)-tetrone
組成式:C34 H51 N5 O7
SMILES:O=C1C(NC(C(NC(C2N(C(C(N1)C(C)CC)=O)CCCC2)=O)CCCCCC(CC)(O)O)=O)Cc3c4c(n(c3)OC)cccc4
InChi:InChI=1S/C34H51N5O7/c1-5-22(3)29-33(43)38-19-13-11-17-28(38)32(42)35-25(15-8-7-12-18-34(44,45)6-2)30(40)36-26(31(41)37-29)20-23-21-39(46-4)27-16-10-9-14-24(23)27/h9-10,14,16,21-22,25-26,28-29,44-45H,5-8,11-13,15,17-20H2,1-4H3,(H,35,42)(H,36,40)(H,37,41)/t22-,25-,26-,28+,29-/m0/s1
定義日:2021-02-23
最終更新日:2021-04-30
公開日:2021-05-05
識別子（ID）:(3S,6S,9S,15aR)-9-[(2S)-butan-2-yl]-3-(6,6-dihydroxyoctyl)-6-[(1-methoxy-1H-indol-3-yl)methyl]octahydro-2H-pyrido[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10(3H,12H)-tetrone
2BV
2BV
表記:(R)-(cyclohexylmethyl)[(2S)-3-{[(1S)-1-(3,4-dichlorophenyl)ethyl]amino}-2-hydroxypropyl]phosphinic acid
組成式:C18 H28 Cl2 N O3 P
SMILES:Clc1ccc(cc1Cl)C(NCC(O)CP(=O)(O)CC2CCCCC2)C
InChi:InChI=1S/C18H28Cl2NO3P/c1-13(15-7-8-17(19)18(20)9-15)21-10-16(22)12-25(23,24)11-14-5-3-2-4-6-14/h7-9,13-14,16,21-22H,2-6,10-12H2,1H3,(H,23,24)/t13-,16-/m0/s1
別名:CGP 54626
定義日:2013-09-19
最終更新日:2021-03-01
公開日:2013-12-11
識別子（ID）:(R)-(cyclohexylmethyl)[(2S)-3-{[(1S)-1-(3,4-dichlorophenyl)ethyl]amino}-2-hydroxypropyl]phosphinic acid
W0Y
W0Y
表記:N-methyl-4-sulfamoylbenzamide
組成式:C8 H10 N2 O3 S
SMILES:NS(c1ccc(cc1)C(NC)=O)(=O)=O
InChi:InChI=1S/C8H10N2O3S/c1-10-8(11)6-2-4-7(5-3-6)14(9,12)13/h2-5H,1H3,(H,10,11)(H2,9,12,13)
定義日:2020-09-24
最終更新日:2021-01-08
公開日:2021-01-13
識別子（ID）:N-methyl-4-sulfamoylbenzamide
D9F
D9F
表記:(3~{Z},5~{E},8~{S},9~{E},11~{E},14~{S},16~{R},17~{Z},19~{E},24~{R})-24-methyl-8,14,16-tris(oxidanyl)-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one
組成式:C24 H34 O5
SMILES:C[CH]1CCCC=CC=C[CH](O)C[CH](O)CC=CC=C[CH](O)CC=CC=CC(=O)O1
InChi:InChI=1S/C24H34O5/c1-20-13-7-3-2-4-8-16-22(26)19-23(27)17-11-5-9-14-21(25)15-10-6-12-18-24(28)29-20/h2,4-6,8-12,14,16,18,20-23,25-27H,3,7,13,15,17,19H2,1H3/b4-2+,10-6+,11-5+,14-9+,16-8-,18-12-/t20-,21-,22+,23+/m1/s1
定義日:2019-07-24
最終更新日:2020-07-24
公開日:2020-07-29
識別子（ID）:(3~{Z},5~{E},8~{S},9~{E},11~{E},14~{S},16~{R},17~{Z},19~{E},24~{R})-24-methyl-8,14,16-tris(oxidanyl)-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one
SGG
SGG
表記:[(2~{S})-3-[[(1~{S})-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxidanyl-propyl]-(phenylmethyl)phosphinic acid
組成式:C18 H22 Cl2 N O3 P
SMILES:C[CH](NC[CH](O)C[P](O)(=O)Cc1ccccc1)c2ccc(Cl)c(Cl)c2
InChi:InChI=1S/C18H22Cl2NO3P/c1-13(15-7-8-17(19)18(20)9-15)21-10-16(22)12-25(23,24)11-14-5-3-2-4-6-14/h2-9,13,16,21-22H,10-12H2,1H3,(H,23,24)/t13-,16-/m0/s1
定義日:2020-03-09
最終更新日:2020-06-26
公開日:2020-07-01
識別子（ID）:[(2~{S})-3-[[(1~{S})-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxidanyl-propyl]-(phenylmethyl)phosphinic acid
B36
B36
表記:6-{[1-(anthracen-9-ylcarbonyl)piperidin-4-yl]methyl}-2-methylquinoline
組成式:C31 H28 N2 O
SMILES:O=C(c3c1ccccc1cc2ccccc23)N6CCC(Cc5cc4ccc(nc4cc5)C)CC6
InChi:InChI=1S/C31H28N2O/c1-21-10-12-26-19-23(11-13-29(26)32-21)18-22-14-16-33(17-15-22)31(34)30-27-8-4-2-6-24(27)20-25-7-3-5-9-28(25)30/h2-13,19-20,22H,14-18H2,1H3
別名:Anthracen-9-yl-[4-(2-methyl-quinolin-6-ylmethyl)-piperidin-1-yl]-methanon
定義日:2009-04-17
最終更新日:2020-06-17
識別子（ID）:6-{[1-(anthracen-9-ylcarbonyl)piperidin-4-yl]methyl}-2-methylquinoline
IZN
IZN
表記:(4bS,6S)-6-methoxy-1,4,6,7,9,10,12,13-octahydro-3H,5H-pyrano[4',3':3,4]pyrido[2,1-i]indol-3-one
組成式:C16 H21 N O3
SMILES:O=C1OCC3=C(C1)C42C(=CCC(OC)C2)CCN4CC3
InChi:InChI=1S/C16H21NO3/c1-19-13-3-2-12-5-7-17-6-4-11-10-20-15(18)8-14(11)16(12,17)9-13/h2,13H,3-10H2,1H3/t13-,16-/m0/s1
別名:(2S,13bS)-2-Methoxy-2,3,5,6,8,9,10,13-octahydro-1H,12H-benzo[i]pyrano[3,4-g]indolizin-12-one
定義日:2012-03-06
最終更新日:2020-06-17
公開日:2012-08-24
識別子（ID）:(4bS,6S)-6-methoxy-1,4,6,7,9,10,12,13-octahydro-3H,5H-pyrano[4',3':3,4]pyrido[2,1-i]indol-3-one
B9O
B9O
表記:N-[(2S)-1-(1-benzothiophen-3-yl)-3-hydroxypropan-2-yl]-N~2~-methyl-L-valinamide
組成式:C17 H24 N2 O2 S
SMILES:N(C(C(=O)NC(Cc2c1ccccc1sc2)CO)C(C)C)C
InChi:InChI=1S/C17H24N2O2S/c1-11(2)16(18-3)17(21)19-13(9-20)8-12-10-22-15-7-5-4-6-14(12)15/h4-7,10-11,13,16,18,20H,8-9H2,1-3H3,(H,19,21)/t13-,16-/m0/s1
定義日:2019-01-29
最終更新日:2019-08-02
公開日:2019-08-07
識別子（ID）:N-[(2S)-1-(1-benzothiophen-3-yl)-3-hydroxypropan-2-yl]-N~2~-methyl-L-valinamide
B9R
B9R
表記:N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-N~2~-methyl-L-valinamide
組成式:C17 H25 N3 O2
SMILES:N(C)C(C(NC(Cc2c1c(cccc1)nc2)CO)=O)C(C)C
InChi:InChI=1S/C17H25N3O2/c1-11(2)16(18-3)17(22)20-13(10-21)8-12-9-19-15-7-5-4-6-14(12)15/h4-7,9,11,13,16,18-19,21H,8,10H2,1-3H3,(H,20,22)/t13-,16-/m0/s1
定義日:2019-01-29
最終更新日:2019-08-02
公開日:2019-08-07
識別子（ID）:N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-N~2~-methyl-L-valinamide
WZO
WZO
表記:[(2~{R},3~{R},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1~{H}-purin-7-ium-9-yl)-4-methoxy-3-oxidanyl-oxolan-2-yl]methyl [phosphonooxy(sulfanyl)phosphoryl] hydrogen phosphate
組成式:C12 H21 N5 O13 P3 S
SMILES:CO[CH]1[CH](O)[CH](CO[P](O)(=O)O[P](S)(=O)O[P](O)(O)=O)O[CH]1n2c[n+](C)c3C(=O)NC(=Nc23)N
InChi:InChI=1S/C12H20N5O13P3S/c1-16-4-17(9-6(16)10(19)15-12(13)14-9)11-8(26-2)7(18)5(28-11)3-27-32(23,24)30-33(25,34)29-31(20,21)22/h4-5,7-8,11,18H,3H2,1-2H3,(H6-,13,14,15,19,20,21,22,23,24,25,34)/p+1/t5-,7-,8-,11-,33-/m1/s1
定義日:2016-10-28
最終更新日:2017-12-15
公開日:2017-12-20
識別子（ID）:[(2~{R},3~{R},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1~{H}-purin-7-ium-9-yl)-4-methoxy-3-oxidanyl-oxolan-2-yl]methyl [phosphonooxy(sulfanyl)phosphoryl] hydrogen phosphate
RSE
RSE
表記:[(2~{R},3~{R},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1~{H}-purin-7-ium-9-yl)-4-methoxy-3-oxidanyl-oxolan-2-yl]methyl [phosphonooxy(selanyl)phosphoryl] hydrogen phosphate
組成式:C12 H21 N5 O13 P3 Se
SMILES:CO[CH]1[CH](O)[CH](CO[P](O)(=O)O[P]([SeH])(=O)O[P](O)(O)=O)O[CH]1n2c[n+](C)c3C(=O)NC(=Nc23)N
InChi:InChI=1S/C12H20N5O13P3Se/c1-16-4-17(9-6(16)10(19)15-12(13)14-9)11-8(26-2)7(18)5(28-11)3-27-32(23,24)30-33(25,34)29-31(20,21)22/h4-5,7-8,11,18H,3H2,1-2H3,(H6-,13,14,15,19,20,21,22,23,24,25,34)/p+1/t5-,7-,8-,11-,33-/m1/s1
定義日:2016-10-28
最終更新日:2017-11-24
公開日:2017-11-29
識別子（ID）:[(2~{R},3~{R},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1~{H}-purin-7-ium-9-yl)-4-methoxy-3-oxidanyl-oxolan-2-yl]methyl [phosphonooxy(selanyl)phosphoryl] hydrogen phosphate
6WE
6WE
表記:(4~{S},6~{S})-4-[2,4-bis(fluoranyl)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
組成式:C16 H17 F2 N3 O S
SMILES:Cc1onc(C)c1[CH]2C[C](C)(N=C(N)S2)c3ccc(F)cc3F
InChi:InChI=1S/C16H17F2N3OS/c1-8-14(9(2)22-21-8)13-7-16(3,20-15(19)23-13)11-5-4-10(17)6-12(11)18/h4-6,13H,7H2,1-3H3,(H2,19,20)/t13-,16-/m0/s1
定義日:2016-07-08
最終更新日:2016-09-02
公開日:2016-09-07
識別子（ID）:(4~{S},6~{S})-4-[2,4-bis(fluoranyl)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
6ZM
6ZM
表記:1-{2-[(2,3-dihydro-1H-inden-2-yl)amino]-7,8-dihydropyrido[4,3-d]pyrimidin-6(5H)-yl}ethan-1-one
組成式:C18 H20 N4 O
SMILES:C1N(C(=O)C)CCc4c1cnc(NC2Cc3c(C2)cccc3)n4
InChi:InChI=1S/C18H20N4O/c1-12(23)22-7-6-17-15(11-22)10-19-18(21-17)20-16-8-13-4-2-3-5-14(13)9-16/h2-5,10,16H,6-9,11H2,1H3,(H,19,20,21)
定義日:2016-08-01
最終更新日:2016-08-05
公開日:2016-08-10
識別子（ID）:1-{2-[(2,3-dihydro-1H-inden-2-yl)amino]-7,8-dihydropyrido[4,3-d]pyrimidin-6(5H)-yl}ethan-1-one
C7W
C7W
表記:(3R,3aS,4R,6aR)-4-(3,3,3-trifluoropropoxy)hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[{[2-(methylamino)-1,3-benzoxazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate
組成式:C32 H41 F3 N4 O9 S
SMILES:O=S(=O)(c2cc1oc(nc1cc2)NC)N(CC(C)C)CC(O)C(NC(=O)OC3C4C(OCCC(F)(F)F)COC4OC3)Cc5ccccc5
InChi:InChI=1S/C32H41F3N4O9S/c1-19(2)15-39(49(42,43)21-9-10-22-25(14-21)47-30(36-3)37-22)16-24(40)23(13-20-7-5-4-6-8-20)38-31(41)48-27-18-46-29-28(27)26(17-45-29)44-12-11-32(33,34)35/h4-10,14,19,23-24,26-29,40H,11-13,15-18H2,1-3H3,(H,36,37)(H,38,41)/t23-,24+,26-,27-,28-,29+/m0/s1
定義日:2015-02-05
最終更新日:2015-05-01
公開日:2015-05-06
識別子（ID）:(3R,3aS,4R,6aR)-4-(3,3,3-trifluoropropoxy)hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[{[2-(methylamino)-1,3-benzoxazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate
HAU
HAU
表記:1-acetyl-N-(5-methylpyridin-2-yl)piperidine-4-carboxamide
組成式:C14 H19 N3 O2
SMILES:O=C(N2CCC(C(=O)Nc1ncc(cc1)C)CC2)C
InChi:InChI=1S/C14H19N3O2/c1-10-3-4-13(15-9-10)16-14(19)12-5-7-17(8-6-12)11(2)18/h3-4,9,12H,5-8H2,1-2H3,(H,15,16,19)
定義日:2012-10-08
最終更新日:2014-09-05
公開日:2013-06-26
識別子（ID）:1-acetyl-N-(5-methylpyridin-2-yl)piperidine-4-carboxamide

 

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