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0PC
0PC
表記:Nalpha-[(benzyloxy)carbonyl]-N-[(1S)-3-chloro-1-methyl-2-oxopropyl]-L-phenylalaninamide
組成式:C21 H23 Cl N2 O4
SMILES:ClCC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)Cc2ccccc2)C
InChi:InChI=1S/C21H23ClN2O4/c1-15(19(25)13-22)23-20(26)18(12-16-8-4-2-5-9-16)24-21(27)28-14-17-10-6-3-7-11-17/h2-11,15,18H,12-14H2,1H3,(H,23,26)(H,24,27)/t15-,18-/m0/s1
別名:ZPACK
定義日:2008-09-14
最終更新日:2024-09-27
識別子（ID）:Nalpha-[(benzyloxy)carbonyl]-N-[(2S)-4-chloro-3-oxobutan-2-yl]-L-phenylalaninamide
KHB
KHB
表記:N~6~-[(3S)-3-hydroxybutanoyl]-L-lysine
組成式:C10 H20 N2 O4
SMILES:NC(C(O)=O)CCCCNC(=O)CC(O)C
InChi:InChI=1S/C10H20N2O4/c1-7(13)6-9(14)12-5-3-2-4-8(11)10(15)16/h7-8,13H,2-6,11H2,1H3,(H,12,14)(H,15,16)/t7-,8-/m0/s1
定義日:2018-02-05
最終更新日:2024-09-27
公開日:2019-02-06
識別子（ID）:N~6~-[(3S)-3-hydroxybutanoyl]-L-lysine
KHD
KHD
表記:N-(3-{[2-amino-3-(4-phenoxyphenyl)pyridin-4-yl]oxy}phenyl)propanamide
組成式:C26 H23 N3 O3
SMILES:n4c(N)c(c1ccc(cc1)Oc2ccccc2)c(Oc3cc(NC(=O)CC)ccc3)cc4
InChi:InChI=1S/C26H23N3O3/c1-2-24(30)29-19-7-6-10-22(17-19)32-23-15-16-28-26(27)25(23)18-11-13-21(14-12-18)31-20-8-4-3-5-9-20/h3-17H,2H2,1H3,(H2,27,28)(H,29,30)
定義日:2018-12-05
最終更新日:2024-09-27
公開日:2019-02-06
識別子（ID）:N-(3-{[2-amino-3-(4-phenoxyphenyl)pyridin-4-yl]oxy}phenyl)propanamide
J9A
J9A
表記:N-[(2S)-2-amino-2-carboxyethyl]-L-alpha-glutamine
組成式:C8 H15 N3 O5
SMILES:O=C(O)CCC(N)C(=O)NCC(C(=O)O)N
InChi:InChI=1S/C8H15N3O5/c9-4(1-2-6(12)13)7(14)11-3-5(10)8(15)16/h4-5H,1-3,9-10H2,(H,11,14)(H,12,13)(H,15,16)/t4-,5-/m0/s1
定義日:2018-08-24
最終更新日:2024-09-27
公開日:2019-08-14
識別子（ID）:N-[(2S)-2-amino-2-carboxyethyl]-L-alpha-glutamine
J9F
J9F
表記:(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
組成式:C10 H9 N O3 S
SMILES:OC(=O)[CH]1CSC(=N1)c2ccccc2O
InChi:InChI=1S/C10H9NO3S/c12-8-4-2-1-3-6(8)9-11-7(5-15-9)10(13)14/h1-4,7,12H,5H2,(H,13,14)/t7-/m1/s1
定義日:2021-04-28
最終更新日:2024-09-27
公開日:2021-12-22
識別子（ID）:(4~{S})-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
KHR
KHR
表記:3-(3-fluorosulfonyloxy-4-methoxy-phenyl)-2,5-dimethyl-7-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidine
組成式:C21 H20 F N5 O4 S
SMILES:COc1ccc(cc1O[S](F)(=O)=O)c2c(C)nn3c(NCc4ccncc4)cc(C)nc23
InChi:InChI=1S/C21H20FN5O4S/c1-13-10-19(24-12-15-6-8-23-9-7-15)27-21(25-13)20(14(2)26-27)16-4-5-17(30-3)18(11-16)31-32(22,28)29/h4-11,24H,12H2,1-3H3
定義日:2023-08-14
最終更新日:2024-09-27
公開日:2023-12-13
識別子（ID）:3-(3-fluorosulfonyloxy-4-methoxy-phenyl)-2,5-dimethyl-7-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidine
0QG
0QG
表記:3-methyl-L-valyl-L-prolyl-L-isoleucine
組成式:C17 H31 N3 O4
SMILES:O=C(NC(C(=O)O)C(C)CC)C1N(C(=O)C(N)C(C)(C)C)CCC1
InChi:InChI=1S/C17H31N3O4/c1-6-10(2)12(16(23)24)19-14(21)11-8-7-9-20(11)15(22)13(18)17(3,4)5/h10-13H,6-9,18H2,1-5H3,(H,19,21)(H,23,24)/t10-,11-,12-,13+/m0/s1
定義日:2008-09-14
最終更新日:2024-09-27
識別子（ID）:3-methyl-L-valyl-L-prolyl-L-isoleucine
KI1
KI1
表記:1-{4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl}-3-sulfanylpropan-1-one
組成式:C15 H17 Cl F3 N O2 S
SMILES:O=C(N2CCC(O)(c1ccc(Cl)c(c1)C(F)(F)F)CC2)CCS
InChi:InChI=1S/C15H17ClF3NO2S/c16-12-2-1-10(9-11(12)15(17,18)19)14(22)4-6-20(7-5-14)13(21)3-8-23/h1-2,9,22-23H,3-8H2
定義日:2013-01-08
最終更新日:2024-09-27
公開日:2013-03-06
識別子（ID）:1-{4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl}-3-sulfanylpropan-1-one
KI2
KI2
表記:3-BENZYLOXYCARBONYLAMINO-2-HYDROXY-4-PHENYL-BUTYRIC ACID
組成式:C18 H19 N O5
SMILES:O=C(O)C(O)C(NC(=O)OCc1ccccc1)Cc2ccccc2
InChi:InChI=1S/C18H19NO5/c20-16(17(21)22)15(11-13-7-3-1-4-8-13)19-18(23)24-12-14-9-5-2-6-10-14/h1-10,15-16,20H,11-12H2,(H,19,23)(H,21,22)/t15-,16+/m0/s1
定義日:2002-12-23
最終更新日:2024-09-27
識別子（ID）:(2R,3S)-3-{[(benzyloxy)carbonyl]amino}-2-hydroxy-4-phenylbutanoic acid
KI7
KI7
表記:3-(3-fluorosulfonyloxy-4-methoxy-phenyl)-7-[(4-fluorosulfonyloxyphenyl)methylamino]-2,5-dimethyl-pyrazolo[1,5-a]pyrimidine
組成式:C22 H20 F2 N4 O7 S2
SMILES:COc1ccc(cc1O[S](F)(=O)=O)c2c(C)nn3c(NCc4ccc(O[S](F)(=O)=O)cc4)cc(C)nc23
InChi:InChI=1S/C22H20F2N4O7S2/c1-13-10-20(25-12-15-4-7-17(8-5-15)34-36(23,29)30)28-22(26-13)21(14(2)27-28)16-6-9-18(33-3)19(11-16)35-37(24,31)32/h4-11,25H,12H2,1-3H3
定義日:2023-08-14
最終更新日:2024-09-27
公開日:2023-12-13
識別子（ID）:3-(3-fluorosulfonyloxy-4-methoxy-phenyl)-7-[(4-fluorosulfonyloxyphenyl)methylamino]-2,5-dimethyl-pyrazolo[1,5-a]pyrimidine
KIH
KIH
表記:3-(3,4-dimethoxyphenyl)-7-[(4-fluorosulfonyloxyphenyl)methylamino]-2,5-dimethyl-pyrazolo[1,5-a]pyrimidine
組成式:C23 H23 F N4 O5 S
SMILES:COc1ccc(cc1OC)c2c(C)nn3c(NCc4ccc(O[S](F)(=O)=O)cc4)cc(C)nc23
InChi:InChI=1S/C23H23FN4O5S/c1-14-11-21(25-13-16-5-8-18(9-6-16)33-34(24,29)30)28-23(26-14)22(15(2)27-28)17-7-10-19(31-3)20(12-17)32-4/h5-12,25H,13H2,1-4H3
定義日:2023-08-14
最終更新日:2024-09-27
公開日:2023-12-13
識別子（ID）:3-(3,4-dimethoxyphenyl)-7-[(4-fluorosulfonyloxyphenyl)methylamino]-2,5-dimethyl-pyrazolo[1,5-a]pyrimidine
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
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
JAZ
JAZ
表記:6-PHOSPHOCYCLOPHELLITOL
組成式:C7 H15 O9 P
SMILES:O[CH]1[CH](O)[CH](O)[CH](CO[P](O)(O)=O)[CH](O)[CH]1O
InChi:InChI=1S/C7H15O9P/c8-3-2(1-16-17(13,14)15)4(9)6(11)7(12)5(3)10/h2-12H,1H2,(H2,13,14,15)/t2-,3-,4-,5+,6+,7-/m1/s1
定義日:2015-11-24
最終更新日:2024-09-27
公開日:2016-02-17
識別子（ID）:[(2R,3S,5S,6R)-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl]methyl dihydrogen phosphate
0S1
0S1
表記:N-((1R,2S)-2-allyl-4-oxocyclobutyl)-4-methylbenzenesulfonamide, bound form
組成式:C14 H19 N O3 S
SMILES:O=S(=O)(NC1C(CC=C)CC1O)c2ccc(cc2)C
InChi:InChI=1S/C14H19NO3S/c1-3-4-11-9-13(16)14(11)15-19(17,18)12-7-5-10(2)6-8-12/h3,5-8,11,13-16H,1,4,9H2,2H3/t11-,13-,14+/m0/s1
定義日:2012-05-14
最終更新日:2024-09-27
公開日:2012-08-24
識別子（ID）:N-[(1R,2S,4S)-2-hydroxy-4-(prop-2-en-1-yl)cyclobutyl]-4-methylbenzenesulfonamide
KJK
KJK
表記:(3~{R})-3-[2-[4-(2-azanylethylamino)cyclohexyl]ethanoylamino]-2-oxidanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
組成式:C19 H28 B N3 O5
SMILES:NCCN[CH]1CC[CH](CC1)CC(=O)N[CH]2Cc3cccc(C(O)=O)c3OB2O
InChi:InChI=1S/C19H28BN3O5/c21-8-9-22-14-6-4-12(5-7-14)10-17(24)23-16-11-13-2-1-3-15(19(25)26)18(13)28-20(16)27/h1-3,12,14,16,22,27H,4-11,21H2,(H,23,24)(H,25,26)/t12-,14-,16-/m0/s1
定義日:2019-05-24
最終更新日:2024-09-27
公開日:2019-09-11
識別子（ID）:(3~{R})-3-[2-[4-(2-azanylethylamino)cyclohexyl]ethanoylamino]-2-oxidanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
0SK
0SK
表記:8-(hydroxyamino)-2-[(2S)-2-methyl-1,4-dioxa-8-azaspiro[4.5]dec-8-yl]-6-(trifluoromethyl)-4H-1,3-benzothiazin-4-one
組成式:C17 H18 F3 N3 O4 S
SMILES:FC(F)(F)c2cc(c1SC(=NC(=O)c1c2)N4CCC3(OCC(O3)C)CC4)NO
InChi:InChI=1S/C17H18F3N3O4S/c1-9-8-26-16(27-9)2-4-23(5-3-16)15-21-14(24)11-6-10(17(18,19)20)7-12(22-25)13(11)28-15/h6-7,9,22,25H,2-5,8H2,1H3/t9-/m0/s1
定義日:2012-05-23
最終更新日:2024-09-27
公開日:2012-08-31
識別子（ID）:8-(hydroxyamino)-2-[(2S)-2-methyl-1,4-dioxa-8-azaspiro[4.5]dec-8-yl]-6-(trifluoromethyl)-4H-1,3-benzothiazin-4-one
JBY
JBY
表記:(2S)-2-{(4Z)-2-(aminomethyl)-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}propanoic acid
組成式:C14 H15 N3 O4
SMILES:C1(=NC(C(=O)N1C(C(=O)O)C)=C/c2ccc(O)cc2)CN
InChi:InChI=1S/C14H15N3O4/c1-8(14(20)21)17-12(7-15)16-11(13(17)19)6-9-2-4-10(18)5-3-9/h2-6,8,18H,7,15H2,1H3,(H,20,21)/b11-6-/t8-/m0/s1
別名:Gly-Ala-Try Chromophore
定義日:2018-08-29
最終更新日:2024-09-27
公開日:2019-03-13
識別子（ID）:(2S)-2-{(4Z)-2-(aminomethyl)-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}propanoic acid
KK9
KK9
表記:N-[3-(4-chloranylphenoxy)-4-methyl-phenyl]propanamide
組成式:C16 H16 Cl N O2
SMILES:CCC(=O)Nc1ccc(C)c(Oc2ccc(Cl)cc2)c1
InChi:InChI=1S/C16H16ClNO2/c1-3-16(19)18-13-7-4-11(2)15(10-13)20-14-8-5-12(17)6-9-14/h4-10H,3H2,1-2H3,(H,18,19)
定義日:2020-07-30
最終更新日:2024-09-27
公開日:2021-02-03
識別子（ID）:~{N}-[3-(4-chloranylphenoxy)-4-methyl-phenyl]propanamide
KKC
KKC
表記:delta-{1-([2,2'-bipyridin]-5-ylmethyl)pyrrolidine-2,5-dione}bis[2-(2,4-difluorophenyl)pyridine)]iridium(III)
組成式:C37 H25 F4 Ir N5 O2
SMILES:Fc1cc(F)c(c([Ir+3]c2cc(F)cc(F)c2c3ccccn3)c1)c4ccccn4.O=C5CCC(=O)N5Cc6ccc(nc6)c7ccccn7
InChi:InChI=1S/C15H13N3O2.2C11H6F2N.Ir/c19-14-6-7-15(20)18(14)10-11-4-5-13(17-9-11)12-3-1-2-8-16-12
定義日:2022-09-23
最終更新日:2024-09-27
公開日:2023-03-15
0T4
0T4
表記:3-(hydroxyamino)-N-[(1R)-1-phenylethyl]-5-(trifluoromethyl)benzamide
組成式:C16 H15 F3 N2 O2
SMILES:FC(F)(F)c1cc(cc(NO)c1)C(=O)NC(c2ccccc2)C
InChi:InChI=1S/C16H15F3N2O2/c1-10(11-5-3-2-4-6-11)20-15(22)12-7-13(16(17,18)19)9-14(8-12)21-23/h2-10,21,23H,1H3,(H,20,22)/t10-/m1/s1
定義日:2012-05-30
最終更新日:2024-09-27
識別子（ID）:3-(hydroxyamino)-N-[(1R)-1-phenylethyl]-5-(trifluoromethyl)benzamide
KKR
KKR
表記:1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-yl-thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-methyl-hept-5-ene-1,4- dione
組成式:C30 H35 N7 O3 S
SMILES:O=C(C=C(/C)C)CCC(=O)N1CCN(CC1)Cc3sc2c(nc(nc2c3)c5cccc4nncc45)N6CCOCC6
InChi:InChI=1S/C30H35N7O3S/c1-20(2)16-21(38)6-7-27(39)36-10-8-35(9-11-36)19-22-17-26-28(41-22)30(37-12-14-40-15-13-37)33-29(32-26)23-4-3-5-25-24(23)18-31-34-25/h3-5,16-18H,6-15,19H2,1-2H3,(H,31,34)
別名:1-[4-[[2-(1H-indazol-4-yl)-4-morpholinthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-methyl-hept-5-ene-1,4-dione
定義日:2013-01-09
最終更新日:2024-09-27
公開日:2013-02-08
識別子（ID）:1-(4-{[2-(1H-indazol-4-yl)-4-(morpholin-4-yl)thieno[3,2-d]pyrimidin-6-yl]methyl}piperazin-1-yl)-6-methylhept-5-ene-1,4-dione
0TJ
0TJ
表記:N-(6-oxohexyl)-2-(4,5,6,7-tetrabromo-1H-benzimidazol-1-yl)acetamide
組成式:C15 H15 Br4 N3 O3
SMILES:O=CCCCCCNC(=O)Cn1c2c(Br)c(Br)c(Br)c(Br)c2nc1
InChi:InChI=1S/C15H15Br4N3O3/c16-10-11(17)13(19)15-14(12(10)18)21-7-22(15)6-8(23)20-5-3-1-2-4-9(24)25/h7H,1-6H2,(H,20,23)(H,24,25)
定義日:2012-06-06
最終更新日:2024-09-27
公開日:2012-10-12
識別子（ID）:N-(6-oxohexyl)-2-(4,5,6,7-tetrabromo-1H-benzimidazol-1-yl)acetamide
KL8
KL8
表記:(3~{S})-2,2-bis(oxidanyl)-3-(phenylmethylsulfanyl)-3,4-dihydro-1,2-benzoxaborinin-2-ium-8-carboxylic acid
組成式:C16 H16 B O5 S
SMILES:OC(=O)c1cccc2C[CH](SCc3ccccc3)[B-](O)(O)Oc12
InChi:InChI=1S/C16H16BO5S/c18-16(19)13-8-4-7-12-9-14(17(20,21)22-15(12)13)23-10-11-5-2-1-3-6-11/h1-8,14,20-21H,9-10H2,(H,18,19)/q-1/t14-/m1/s1
定義日:2019-06-04
最終更新日:2024-09-27
公開日:2020-03-25
識別子（ID）:(4~{S})-3,3-bis(oxidanyl)-4-(phenylmethylsulfanyl)-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid
0U7
0U7
表記:3-[5-(3,5-dichlorophenyl)-1,3,4-oxadiazol-2-yl]benzenesulfonyl fluoride
組成式:C14 H7 Cl2 F N2 O3 S
SMILES:FS(=O)(=O)c3cccc(c1nnc(o1)c2cc(Cl)cc(Cl)c2)c3
InChi:InChI=1S/C14H7Cl2FN2O3S/c15-10-4-9(5-11(16)7-10)14-19-18-13(22-14)8-2-1-3-12(6-8)23(17,20)21/h1-7H
定義日:2012-06-15
最終更新日:2024-09-27
公開日:2013-02-15
識別子（ID）:3-[5-(3,5-dichlorophenyl)-1,3,4-oxadiazol-2-yl]benzenesulfonyl fluoride

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