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G4Z
G4Z
表記:(1~{R})-2-(4-chloranylphenoxy)-2-methyl-1-[methyl(2-sulfanylethyl)amino]propan-1-ol
組成式:C13 H20 Cl N O2 S
SMILES:CN(CCS)[CH](O)C(C)(C)Oc1ccc(Cl)cc1
InChi:InChI=1S/C13H20ClNO2S/c1-13(2,12(16)15(3)8-9-18)17-11-6-4-10(14)5-7-11/h4-7,12,16,18H,8-9H2,1-3H3/t12-/m1/s1
定義日:2018-08-28
最終更新日:2024-09-27
公開日:2019-02-27
識別子（ID）:(1~{R})-2-(4-chloranylphenoxy)-2-methyl-1-[methyl(2-sulfanylethyl)amino]propan-1-ol
G5M
G5M
表記:(2S)-2-{[2-(L-cysteinylamino)-2-deoxy-alpha-D-glucopyranosyl]oxy}butanedioic acid
組成式:C13 H22 N2 O10 S
SMILES:C(NC1C(OC(CC(O)=O)C(O)=O)OC(C(O)C1O)CO)(C(CS)N)=O
InChi:InChI=1S/C13H22N2O10S/c14-4(3-26)11(21)15-8-10(20)9(19)6(2-16)25-13(8)24-5(12(22)23)1-7(17)18/h4-6,8-10,13,16,19-20,26H,1-3,14H2,(H,15,21)(H,17,18)(H,22,23)/t4-,5-,6+,8+,9+,10+,13-/m0/s1
定義日:2018-05-08
最終更新日:2024-09-27
公開日:2022-04-13
識別子（ID）:(2S)-2-{[2-(L-cysteinylamino)-2-deoxy-alpha-D-glucopyranosyl]oxy}butanedioic acid
G5U
G5U
表記:N-(6-methoxy-4-{[1-(propan-2-yl)piperidin-4-yl]amino}-7-[3-(pyrrolidin-1-yl)propoxy]quinazolin-2-yl)propanamide
組成式:C27 H42 N6 O3
SMILES:CC(C)N1CCC(Nc2nc(NC(=O)CC)nc3cc(OCCCN4CCCC4)c(OC)cc32)CC1
InChi:InChI=1S/C27H42N6O3/c1-5-25(34)30-27-29-22-18-24(36-16-8-13-32-11-6-7-12-32)23(35-4)17-21(22)26(31-27)28-20-9-14-33(15-10-20)19(2)3/h17-20H,5-16H2,1-4H3,(H2,28,29,30,31,34)
定義日:2021-12-16
最終更新日:2024-09-27
公開日:2022-07-06
識別子（ID）:N-(6-methoxy-4-{[1-(propan-2-yl)piperidin-4-yl]amino}-7-[3-(pyrrolidin-1-yl)propoxy]quinazolin-2-yl)propanamide
9SV
9SV
表記:2-(4-methylpiperazin-1-yl)-3-(phenylsulfanyl)naphthalene-1,4-dione
組成式:C21 H20 N2 O2 S
SMILES:C1N(CCN(C1)C2=C(C(c3ccccc3C2=O)=O)Sc4ccccc4)C
InChi:InChI=1S/C21H20N2O2S/c1-22-11-13-23(14-12-22)18-19(24)16-9-5-6-10-17(16)20(25)21(18)26-15-7-3-2-4-8-15/h2-10H,11-14H2,1H3
別名:BOUND FORM
定義日:2017-06-07
最終更新日:2024-09-27
公開日:2017-06-21
識別子（ID）:2-(4-methylpiperazin-1-yl)-3-(phenylsulfanyl)naphthalene-1,4-dione
9SW
9SW
表記:methoxy-[(3~{R})-3-[(2~{R})-1-methoxy-1,3-bis(oxidanylidene)butan-2-yl]pentadecyl]phosphinic acid
組成式:C21 H41 O6 P
SMILES:CCCCCCCCCCCC[CH](CC[P](O)(=O)OC)[CH](C(C)=O)C(=O)OC
InChi:InChI=1S/C21H41O6P/c1-5-6-7-8-9-10-11-12-13-14-15-19(16-17-28(24,25)27-4)20(18(2)22)21(23)26-3/h19-20H,5-17H2,1-4H3,(H,24,25)/t19-,20+/m1/s1
定義日:2017-07-09
最終更新日:2024-09-27
公開日:2018-01-24
識別子（ID）:methoxy-[(3~{R})-3-[(2~{R})-1-methoxy-1,3-bis(oxidanylidene)butan-2-yl]pentadecyl]phosphinic acid
9T1
9T1
表記:5-acetamido-2,6-anhydro-3,5,9-trideoxy-3-fluoro-D-erythro-L-gluco-non-4-ulosonic acid
組成式:C11 H16 F N O7
SMILES:O=C(C)NC1C(=O)C(F)C(OC1C(C(C)O)O)C(=O)O
InChi:InChI=1S/C11H16FNO7/c1-3(14)7(16)10-6(13-4(2)15)8(17)5(12)9(20-10)11(18)19/h3,5-7,9-10,14,16H,1-2H3,(H,13,15)(H,18,19)/t3-,5-,6-,7-,9+,10-/m1/s1
別名:5-(acetylamino)-2,6-anhydro-3,5,9-trideoxy-3-fluoro-D-erythro-L-gluco-non-4-ulosonic acid
定義日:2017-06-07
最終更新日:2024-09-27
公開日:2018-02-21
識別子（ID）:5-(acetylamino)-2,6-anhydro-3,5,9-trideoxy-3-fluoro-D-erythro-L-gluco-non-4-ulosonic acid
9TG
9TG
表記:3-[(2R)-2-borono-2-{[(thiophen-2-yl)acetyl]amino}ethyl]benzoic acid
組成式:C15 H16 B N O5 S
SMILES:c2c(C(=O)O)cc(CC(B(O)O)NC(=O)Cc1cccs1)cc2
InChi:InChI=1S/C15H16BNO5S/c18-14(9-12-5-2-6-23-12)17-13(16(21)22)8-10-3-1-4-11(7-10)15(19)20/h1-7,13,21-22H,8-9H2,(H,17,18)(H,19,20)/t13-/m0/s1
別名:boronic acid transition state inhibitor EC04
定義日:2017-06-07
最終更新日:2024-09-27
公開日:2017-11-29
識別子（ID）:3-[(2R)-2-borono-2-{[(thiophen-2-yl)acetyl]amino}ethyl]benzoic acid
9TJ
9TJ
表記:3-{1-[(2R)-2-borono-2-{[(thiophen-2-yl)acetyl]amino}ethyl]-1H-1,2,3-triazol-4-yl}benzoic acid
組成式:C17 H17 B N4 O5 S
SMILES:C(B(O)O)(Cn2cc(c1cccc(c1)C(O)=O)nn2)NC(=O)Cc3sccc3
InChi:InChI=1S/C17H17BN4O5S/c23-16(8-13-5-2-6-28-13)19-15(18(26)27)10-22-9-14(20-21-22)11-3-1-4-12(7-11)17(24)25/h1-7,9,15,26-27H,8,10H2,(H,19,23)(H,24,25)/t15-/m0/s1
別名:boronic acid transition state inhibitor S03043
定義日:2017-06-07
最終更新日:2024-09-27
公開日:2017-11-29
識別子（ID）:3-{1-[(2R)-2-borono-2-{[(thiophen-2-yl)acetyl]amino}ethyl]-1H-1,2,3-triazol-4-yl}benzoic acid
9U8
9U8
表記:ethyl 1-[[(2~{S})-3-(4-hydroxyphenyl)-1-oxidanylidene-1-[[(3~{S})-1-phenyl-5-pyridin-2-ylsulfonyl-pentan-3-yl]amino]propan-2-yl]carbamoyl]piperidine-4-carboxylate
組成式:C34 H42 N4 O7 S
SMILES:CCOC(=O)C1CCN(CC1)C(=O)N[CH](Cc2ccc(O)cc2)C(=O)N[CH](CCc3ccccc3)CC[S](=O)(=O)c4ccccn4
InChi:InChI=1S/C34H42N4O7S/c1-2-45-33(41)27-17-21-38(22-18-27)34(42)37-30(24-26-12-15-29(39)16-13-26)32(40)36-28(14-11-25-8-4-3-5-9-25)19-23-46(43,44)31-10-6-7-20-35-31/h3-10,12-13,15-16,20,27-28,30,39H,2,11,14,17-19,21-24H2,1H3,(H,36,40)(H,37,42)/t28-,30-/m0/s1
定義日:2017-07-13
最終更新日:2024-09-27
公開日:2018-11-21
識別子（ID）:ethyl 1-[[(2~{S})-3-(4-hydroxyphenyl)-1-oxidanylidene-1-[[(3~{S})-1-phenyl-5-pyridin-2-ylsulfonyl-pentan-3-yl]amino]propan-2-yl]carbamoyl]piperidine-4-carboxylate
9UM
9UM
表記:3-(bromomethyl)-2,5,6-trimethyl-1H,7H-pyrazolo[1,2-a]pyrazole-1,7-dione
組成式:C10 H11 Br N2 O2
SMILES:C1(=O)C(C)=C(C)N2C(=C(C(=O)N12)C)CBr
InChi:InChI=1S/C10H11BrN2O2/c1-5-7(3)12-8(4-11)6(2)10(15)13(12)9(5)14/h4H2,1-3H3
定義日:2017-06-10
最終更新日:2024-09-27
公開日:2018-01-03
識別子（ID）:3-(bromomethyl)-2,5,6-trimethyl-1H,7H-pyrazolo[1,2-a]pyrazole-1,7-dione
9UY
9UY
表記:3-[5-[[(3~{R},4~{R})-3-ethenyl-4-methyl-5-oxidanylidene-3,4-dihydropyrrol-2-yl]methyl]-2-[[5-[(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1~{H}-pyrrol-2-yl]methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid
組成式:C33 H38 N4 O6
SMILES:C[CH]1[CH](C=C)C(=NC1=O)Cc2[nH]c(Cc3[nH]c(CC4=NC(=O)C(=C4C)C=C)c(C)c3CCC(O)=O)c(CCC(O)=O)c2C
InChi:InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,19-20,34-35H,1-2,9-15H2,3-6H3,(H,38,39)(H,40,41)/t19-,20-/m1/s1
別名:Billeverdin IXa, bound form
定義日:2017-06-13
最終更新日:2024-09-27
公開日:2017-06-21
識別子（ID）:3-[5-[[(3~{R},4~{R})-3-ethenyl-4-methyl-5-oxidanylidene-3,4-dihydropyrrol-2-yl]methyl]-2-[[5-[(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1~{H}-pyrrol-2-yl]methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid
9V1
9V1
表記:3-[2-[[5-[(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1~{H}-pyrrol-2-yl] methyl]-5-[[(3~{R},4~{R})-3-ethyl-4-methyl-5-oxidanylidene-3,4-dihydropyrrol-2-yl]methyl]-4-methyl-1~{H}-pyrrol-3-yl]pro panoic acid
組成式:C33 H40 N4 O6
SMILES:CC[CH]1[CH](C)C(=O)N=C1Cc2[nH]c(Cc3[nH]c(CC4=NC(=O)C(=C4C)C=C)c(C)c3CCC(O)=O)c(CCC(O)=O)c2C
InChi:InChI=1S/C33H40N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h8,19-20,34-35H,2,7,9-15H2,1,3-6H3,(H,38,39)(H,40,41)/t19-,20-/m1/s1
別名:Billeverdin IXa, bound form
定義日:2017-06-13
最終更新日:2024-09-27
公開日:2017-06-21
識別子（ID）:3-[2-[[5-[(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1~{H}-pyrrol-2-yl]methyl]-5-[[(3~{R},4~{R})-3-ethyl-4-methyl-5-oxidanylidene-3,4-dihydropyrrol-2-yl]methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid
9V7
9V7
表記:phenylcarbamic acid
組成式:C7 H7 N O2
SMILES:N(C(O)=O)c1ccccc1
InChi:InChI=1S/C7H7NO2/c9-7(10)8-6-4-2-1-3-5-6/h1-5,8H,(H,9,10)
定義日:2017-06-13
最終更新日:2024-09-27
公開日:2017-08-09
識別子（ID）:phenylcarbamic acid
9VA
9VA
表記:3-[(2S,5S)-5-(hydroxymethyl)-6-oxo-1,2,5,6-tetrahydropyrazin-2-yl]propanamide
組成式:C8 H13 N3 O3
SMILES:C1=NC(CO)C(NC1CCC(=O)N)=O
InChi:InChI=1S/C8H13N3O3/c9-7(13)2-1-5-3-10-6(4-12)8(14)11-5/h3,5-6,12H,1-2,4H2,(H2,9,13)(H,11,14)/t5-,6-/m0/s1
定義日:2017-06-13
最終更新日:2024-09-27
公開日:2017-08-30
識別子（ID）:3-[(2S,5S)-5-(hydroxymethyl)-6-oxo-1,2,5,6-tetrahydropyrazin-2-yl]propanamide
9VP
9VP
表記:5-acetamido-2,6-anhydro-3,4,5-trideoxy-3-fluoro-D-erythro-L-gluco-nononic acid
組成式:C11 H18 F N O7
SMILES:OC(=O)C1C(F)CC(C(O1)C(O)C(CO)O)NC(=O)C
InChi:InChI=1S/C11H18FNO7/c1-4(15)13-6-2-5(12)9(11(18)19)20-10(6)8(17)7(16)3-14/h5-10,14,16-17H,2-3H2,1H3,(H,13,15)(H,18,19)/t5-,6-,7-,8-,9+,10-/m1/s1
別名:5-(acetylamino)-2,6-anhydro-3,4,5-trideoxy-3-fluoro-D-erythro-L-gluco-nononic acid
定義日:2017-06-15
最終更新日:2024-09-27
公開日:2018-02-21
識別子（ID）:5-(acetylamino)-2,6-anhydro-3,4,5-trideoxy-3-fluoro-D-erythro-L-gluco-nononic acid
9WV
9WV
表記:beta-alanyl-3-amino-L-alanine
組成式:C6 H13 N3 O3
SMILES:NCC(NC(=O)CCN)C(O)=O
InChi:InChI=1S/C6H13N3O3/c7-2-1-5(10)9-4(3-8)6(11)12/h4H,1-3,7-8H2,(H,9,10)(H,11,12)/t4-/m0/s1
定義日:2017-06-20
最終更新日:2024-09-27
公開日:2017-10-04
識別子（ID）:beta-alanyl-3-amino-L-alanine
9XQ
9XQ
表記:[azanyl-[(3-carboxyphenyl)amino]methylidene]azanium
組成式:C8 H10 N3 O2
SMILES:NC(=[NH2+])Nc1cccc(c1)C(O)=O
InChi:InChI=1S/C8H9N3O2/c9-8(10)11-6-3-1-2-5(4-6)7(12)13/h1-4H,(H,12,13)(H4,9,10,11)/p+1
定義日:2017-07-27
最終更新日:2024-09-27
公開日:2018-06-06
識別子（ID）:[azanyl-[(3-carboxyphenyl)amino]methylidene]azanium
9XX
9XX
表記:(2S)-1-(hexadecanoyloxy)propan-2-yl (10S)-10-methyloctadecanoate
組成式:C38 H74 O4
SMILES:C(CCC(OC(COC(CCCCCCCCCCCCCCC)=O)C)=O)CCCCCC(CCCCCCCC)C
InChi:InChI=1S/C38H74O4/c1-5-7-9-11-13-14-15-16-17-18-19-24-28-32-37(39)41-34-36(4)42-38(40)33-29-25-21-20-23-27-31-35(3)30-26-22-12-10-8-6-2/h35-36H,5-34H2,1-4H3/t35-,36-/m0/s1
別名:(S)-1-(palmitoyloxy)propan-2-yl (S)-10-methyloctadecanoate
定義日:2018-08-29
最終更新日:2024-09-27
公開日:2018-11-14
識別子（ID）:(2S)-1-(hexadecanoyloxy)propan-2-yl (10S)-10-methyloctadecanoate
9YZ
9YZ
表記:methyl 4-propanoyl-2,3-dihydroquinoxaline-1-carboxylate
組成式:C13 H16 N2 O3
SMILES:CCC(=O)N1CCN(C(=O)OC)c2ccccc12
InChi:InChI=1S/C13H16N2O3/c1-3-12(16)14-8-9-15(13(17)18-2)11-7-5-4-6-10(11)14/h4-7H,3,8-9H2,1-2H3
定義日:2017-08-05
最終更新日:2024-09-27
公開日:2018-03-14
識別子（ID）:methyl 4-propanoyl-2,3-dihydroquinoxaline-1-carboxylate
9Z4
9Z4
表記:4-({[3-(propanoylamino)phenyl]methyl}amino)pyrrolo[1,2-b]pyridazine-3-carboxamide
組成式:C18 H19 N5 O2
SMILES:c21n(ccc1)ncc(c2NCc3cccc(c3)NC(=O)CC)C(N)=O
InChi:InChI=1S/C18H19N5O2/c1-2-16(24)22-13-6-3-5-12(9-13)10-20-17-14(18(19)25)11-21-23-8-4-7-15(17)23/h3-9,11,20H,2,10H2,1H3,(H2,19,25)(H,22,24)
別名:4-({[3-(acryloylamino)phenyl]methyl}amino)pyrrolo[1,2-b]pyridazine-3-carboxamide bound form
定義日:2017-07-12
最終更新日:2024-09-27
公開日:2017-10-04
識別子（ID）:4-({[3-(propanoylamino)phenyl]methyl}amino)pyrrolo[1,2-b]pyridazine-3-carboxamide
9ZB
9ZB
表記:1-(4-ethyl-2,3-dihydroquinoxalin-1-yl)propan-1-one
組成式:C13 H18 N2 O
SMILES:CCN1CCN(C(=O)CC)c2ccccc12
InChi:InChI=1S/C13H18N2O/c1-3-13(16)15-10-9-14(4-2)11-7-5-6-8-12(11)15/h5-8H,3-4,9-10H2,1-2H3
定義日:2017-08-05
最終更新日:2024-09-27
公開日:2018-08-29
識別子（ID）:1-(4-ethyl-2,3-dihydroquinoxalin-1-yl)propan-1-one
9ZG
9ZG
表記:(phenylmethyl) ~{N}-[(2~{S})-1-[[aminomethyl(methyl)amino]-methyl-amino]-1-oxidanylidene-3-phenyl-propan-2-yl]carbamate
組成式:C20 H26 N4 O3
SMILES:CN(CN)N(C)C(=O)[CH](Cc1ccccc1)NC(=O)OCc2ccccc2
InChi:InChI=1S/C20H26N4O3/c1-23(15-21)24(2)19(25)18(13-16-9-5-3-6-10-16)22-20(26)27-14-17-11-7-4-8-12-17/h3-12,18H,13-15,21H2,1-2H3,(H,22,26)/t18-/m0/s1
定義日:2021-11-22
最終更新日:2024-09-27
公開日:2022-01-26
識別子（ID）:(phenylmethyl) ~{N}-[(2~{S})-1-[[aminomethyl(methyl)amino]-methyl-amino]-1-oxidanylidene-3-phenyl-propan-2-yl]carbamate
A01
A01
表記:[(2,6-DIMETHOXYPHENYL)CARBONYLAMINO]METHYL-TRIHYDROXY-BORON
組成式:C10 H15 B N O6
SMILES:COc1cccc(OC)c1C(=O)NC[B-](O)(O)O
InChi:InChI=1S/C10H15BNO6/c1-17-7-4-3-5-8(18-2)9(7)10(13)12-6-11(14,15)16/h3-5,14-16H,6H2,1-2H3,(H,12,13)/q-1
定義日:2010-12-15
最終更新日:2024-09-27
識別子（ID）:[(2,6-dimethoxyphenyl)carbonylamino]methyl-trihydroxy-boron
A0A
A0A
表記:(2S)-2-AMINO-4-(FORMYLOXY)-4-OXOBUTANOIC ACID
組成式:C5 H7 N O5
SMILES:O=C(OC=O)CC(C(=O)O)N
InChi:InChI=1S/C5H7NO5/c6-3(5(9)10)1-4(8)11-2-7/h2-3H,1,6H2,(H,9,10)/t3-/m0/s1
定義日:2007-12-11
最終更新日:2024-09-27
識別子（ID）:(2S)-2-amino-4-(formyloxy)-4-oxobutanoic acid (non-preferred name)
A0G
A0G
表記:(2Z)-2-amino-3-hydroxyprop-2-enoic acid
組成式:C3 H5 N O3
SMILES:C(=O)(/C(N)=C/O)O
InChi:InChI=1S/C3H5NO3/c4-2(1-5)3(6)7/h1,5H,4H2,(H,6,7)/b2-1-
定義日:2017-06-30
最終更新日:2024-09-27
公開日:2019-09-18
識別子（ID）:(2Z)-2-amino-3-hydroxyprop-2-enoic acid

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