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WFJ
WFJ
表記:1-[2-(3-{[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]methyl}azetidin-1-yl)phenyl]piperidine-4-carboxylic acid
組成式:C22 H30 N6 O3
SMILES:CCc1c(c(N)nc(n1)N)OCC2CN(C2)c3c(cccc3)N4CCC(CC4)C(O)=O
InChi:InChI=1S/C22H30N6O3/c1-2-16-19(20(23)26-22(24)25-16)31-13-14-11-28(12-14)18-6-4-3-5-17(18)27-9-7-15(8-10-27)21(29)30/h3-6,14-15H,2,7-13H2,1H3,(H,29,30)(H4,23,24,25,26)
定義日:2020-10-26
最終更新日:2021-07-02
公開日:2021-07-07
識別子（ID）:1-[2-(3-{[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]methyl}azetidin-1-yl)phenyl]piperidine-4-carboxylic acid
WPD
WPD
表記:(2S)-2-[(3-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)methyl]-3,3-difluoropropanoic acid
組成式:C19 H24 F2 N4 O4
SMILES:c1(c(CC)nc(N)nc1N)OCCCOc2cccc(CC(C(F)F)C(=O)O)c2
InChi:InChI=1S/C19H24F2N4O4/c1-2-14-15(17(22)25-19(23)24-14)29-8-4-7-28-12-6-3-5-11(9-12)10-13(16(20)21)18(26)27/h3,5-6,9,13,16H,2,4,7-8,10H2,1H3,(H,26,27)(H4,22,23,24,25)/t13-/m1/s1
定義日:2020-11-03
最終更新日:2021-07-02
公開日:2021-07-07
識別子（ID）:(2S)-2-[(3-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)methyl]-3,3-difluoropropanoic acid
WPJ
WPJ
表記:(2R)-2-[(3-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)methyl]-3,3-difluoropropanoic acid
組成式:C19 H24 F2 N4 O4
SMILES:CCc1nc(N)nc(c1OCCCOc2cccc(CC(C(F)F)C(O)=O)c2)N
InChi:InChI=1S/C19H24F2N4O4/c1-2-14-15(17(22)25-19(23)24-14)29-8-4-7-28-12-6-3-5-11(9-12)10-13(16(20)21)18(26)27/h3,5-6,9,13,16H,2,4,7-8,10H2,1H3,(H,26,27)(H4,22,23,24,25)/t13-/m0/s1
定義日:2020-11-03
最終更新日:2021-07-02
公開日:2021-07-07
識別子（ID）:(2R)-2-[(3-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)methyl]-3,3-difluoropropanoic acid
X52
X52
表記:N-(4-{[(3,5-dicyano-4-ethyl-6-{methyl[2-(methylamino)ethyl]amino}pyridin-2-yl)sulfanyl]methyl}phenyl)-N-methylmethanesulfonamide
組成式:C22 H28 N6 O2 S2
SMILES:CCc1c(C#N)c(N(CCNC)C)nc(c1C#N)SCc2ccc(cc2)N(C)S(C)(=O)=O
InChi:InChI=1S/C22H28N6O2S2/c1-6-18-19(13-23)21(27(3)12-11-25-2)26-22(20(18)14-24)31-15-16-7-9-17(10-8-16)28(4)32(5,29)30/h7-10,25H,6,11-12,15H2,1-5H3
定義日:2020-06-03
最終更新日:2021-07-02
公開日:2021-07-07
識別子（ID）:N-(4-{[(3,5-dicyano-4-ethyl-6-{methyl[2-(methylamino)ethyl]amino}pyridin-2-yl)sulfanyl]methyl}phenyl)-N-methylmethanesulfonamide
XTJ
XTJ
表記:(3-fluorophenyl)methyl [(2S)-3-cyclopropyl-1-oxo-1-({(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)propan-2-yl]carbamate
組成式:C21 H28 F N3 O5
SMILES:C3(=O)C(CC(CO)NC(C(CC1CC1)NC(=O)OCc2cccc(c2)F)=O)CCN3
InChi:InChI=1S/C21H28FN3O5/c22-16-3-1-2-14(8-16)12-30-21(29)25-18(9-13-4-5-13)20(28)24-17(11-26)10-15-6-7-23-19(15)27/h1-3,8,13,15,17-18,26H,4-7,9-12H2,(H,23,27)(H,24,28)(H,25,29)/t15-,17-,18-/m0/s1
定義日:2021-01-12
最終更新日:2021-07-02
公開日:2021-07-07
識別子（ID）:(3-fluorophenyl)methyl [(2S)-3-cyclopropyl-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]carbamate
XTP
XTP
表記:benzyl [(2S)-3-cyclopropyl-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]carbamate
組成式:C21 H29 N3 O5
SMILES:C3(=O)C(CC(CO)NC(C(CC1CC1)NC(=O)OCc2ccccc2)=O)CCN3
InChi:InChI=1S/C21H29N3O5/c25-12-17(11-16-8-9-22-19(16)26)23-20(27)18(10-14-6-7-14)24-21(28)29-13-15-4-2-1-3-5-15/h1-5,14,16-18,25H,6-13H2,(H,22,26)(H,23,27)(H,24,28)/t16-,17-,18-/m0/s1
定義日:2021-01-13
最終更新日:2021-07-02
公開日:2021-07-07
識別子（ID）:benzyl [(2S)-3-cyclopropyl-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]carbamate
XU4
XU4
表記:N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-{[(1S)-1-phenylethoxy]carbonyl}-L-leucinamide
組成式:C22 H33 N3 O5
SMILES:C2(C(CC(CO)NC(C(CC(C)C)NC(OC(C)c1ccccc1)=O)=O)CCN2)=O
InChi:InChI=1S/C22H33N3O5/c1-14(2)11-19(25-22(29)30-15(3)16-7-5-4-6-8-16)21(28)24-18(13-26)12-17-9-10-23-20(17)27/h4-8,14-15,17-19,26H,9-13H2,1-3H3,(H,23,27)(H,24,28)(H,25,29)/t15-,17-,18-,19-/m0/s1
定義日:2021-01-13
最終更新日:2021-07-02
公開日:2021-07-07
識別子（ID）:N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-{[(1S)-1-phenylethoxy]carbonyl}-L-leucinamide
XV4
XV4
表記:N-[(2S)-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
組成式:C23 H32 N4 O5
SMILES:C3(C(CC(NC(C(CC(C)C)NC(c1nc2c(c1)c(OC)ccc2)=O)=O)CO)CCN3)=O
InChi:InChI=1S/C23H32N4O5/c1-13(2)9-18(22(30)25-15(12-28)10-14-7-8-24-21(14)29)27-23(31)19-11-16-17(26-19)5-4-6-20(16)32-3/h4-6,11,13-15,18,26,28H,7-10,12H2,1-3H3,(H,24,29)(H,25,30)(H,27,31)/t14-,15-,18-/m0/s1
定義日:2021-01-14
最終更新日:2021-07-02
公開日:2021-07-07
識別子（ID）:N-[(2S)-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
1KW
1KW
表記:ortho-carborane
組成式:C2 B10
SMILES:[B]1234[B]567[B]189[B]2%10%11[B]3%12%13[B]45%14[B]6%15%16[B]78%17[B]9%10%18[C]%11%12%19[B]%13%14%15[C]%16%17%18%19
InChi:InChI=1S/C2B10/c1-2-3(1)5(1)6(1)4(1,2)8(2)7(2,3)9(3,5)11(5,6)10(4,6,8)12(7,8,9)11
定義日:2021-06-23
最終更新日:2021-07-02
公開日:2021-07-07
2YI
2YI
表記:methyl 3-[4-[(4-bromophenyl)methyl]piperazin-1-yl]carbonyl-5-[(2-ethyl-2-methanoyl-butanoyl)amino]benzoate
組成式:C27 H32 Br N3 O5
SMILES:CCC(CC)(C=O)C(=O)Nc1cc(cc(c1)C(=O)N2CCN(CC2)Cc3ccc(Br)cc3)C(=O)OC
InChi:InChI=1S/C27H32BrN3O5/c1-4-27(5-2,18-32)26(35)29-23-15-20(14-21(16-23)25(34)36-3)24(33)31-12-10-30(11-13-31)17-19-6-8-22(28)9-7-19/h6-9,14-16,18H,4-5,10-13,17H2,1-3H3,(H,29,35)
定義日:2021-06-23
最終更新日:2021-07-02
公開日:2021-07-07
識別子（ID）:methyl 3-[4-[(4-bromophenyl)methyl]piperazin-1-yl]carbonyl-5-[(2-ethyl-2-methanoyl-butanoyl)amino]benzoate
EJU
EJU
表記:8-[4-[(dimethylamino)methyl]phenyl]-N-[(2-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-5-amine
組成式:C23 H25 N5 O
SMILES:COc1ccccc1CNc2ccc(c3ccc(CN(C)C)cc3)c4nncn24
InChi:InChI=1S/C23H25N5O/c1-27(2)15-17-8-10-18(11-9-17)20-12-13-22(28-16-25-26-23(20)28)24-14-19-6-4-5-7-21(19)29-3/h4-13,16,24H,14-15H2,1-3H3
定義日:2020-01-08
最終更新日:2021-07-02
公開日:2021-07-07
識別子（ID）:8-[4-[(dimethylamino)methyl]phenyl]-~{N}-[(2-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-5-amine
KUK
KUK
表記:(2~{S})-2-[[5-[[2,4-bis(azanyl)-6-oxidanylidene-5~{H}-pyrimidin-5-yl]carbamoylamino]pyridin-2-yl]carbonylamino]-4-(1~{H}-1,2,3,4-tetrazol-5-yl)butanoic acid
組成式:C16 H18 N12 O5
SMILES:NC1=NC(=O)[CH](NC(=O)Nc2ccc(nc2)C(=O)N[CH](CCc3[nH]nnn3)C(O)=O)C(=N1)N
InChi:InChI=1S/C16H18N12O5/c17-11-10(13(30)24-15(18)23-11)22-16(33)20-6-1-2-7(19-5-6)12(29)21-8(14(31)32)3-4-9-25-27-28-26-9/h1-2,5,8,10H,3-4H2,(H,21,29)(H,31,32)(H2,20,22,33)(H,25,26,27,28)(H4,17,18,23,24,30)/t8-,10-/m0/s1
別名:TH9028
定義日:2019-06-27
最終更新日:2021-07-02
公開日:2021-07-07
識別子（ID）:(2~{S})-2-[[5-[[2,4-bis(azanyl)-6-oxidanylidene-5~{H}-pyrimidin-5-yl]carbamoylamino]pyridin-2-yl]carbonylamino]-4-(1~{H}-1,2,3,4-tetrazol-5-yl)butanoic acid
HNO
HNO
表記:N-tert-butyl-6,7-bis(chloranyl)quinoxalin-2-amine
組成式:C12 H13 Cl2 N3
SMILES:CC(C)(C)Nc1cnc2cc(Cl)c(Cl)cc2n1
InChi:InChI=1S/C12H13Cl2N3/c1-12(2,3)17-11-6-15-9-4-7(13)8(14)5-10(9)16-11/h4-6H,1-3H3,(H,16,17)
定義日:2021-01-20
最終更新日:2021-07-02
公開日:2021-07-07
識別子（ID）:~{N}-~{tert}-butyl-6,7-bis(chloranyl)quinoxalin-2-amine
HZ0
HZ0
表記:(10E,12E)-86-chloro-14-hydroxy-85,14-dimethoxy-33,2,7,10-tetramethyl-12,6-dioxo-7-aza-1(6,4)-oxazinana-3(2,3)-oxirana-8(1,3)-benzenacyclotetradecaphane-10,12-dien-4-yl N-methyl-N-(3-(methylsulfinothioyl)propanoyl)-D-alaninate
組成式:C36 H50 Cl N3 O10 S2
SMILES:CO[CH]1C=CC=C(C)Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[CH](OC(=O)[CH](C)N(C)C(=O)CCSSC)[C]3(C)O[CH]3[CH](C)[CH]4C[C]1(O)NC(=O)O4
InChi:InChI=1S/C36H50ClN3O10S2/c1-20-11-10-12-27(47-8)36(45)19-26(48-34(44)38-36)21(2)32-35(4,50-32)28(49-33(43)22(3)39(5)29(41)13-14-52-51-9)18-30(42)40(6)24-16-23(15-20)17-25(46-7)31(24)37/h10-12,16-17,21-22,26-28,32,45H,13-15,18-19H2,1-9H3,(H,38,44)/b12-10+,20-11+/t21-,22-,26+,27-,28+,32+,35?,36+/m1/s1
定義日:2021-02-25
最終更新日:2021-07-02
公開日:2021-07-07
R8H
R8H
表記:(2~{R})-5-oxidanylidene-~{N}-[(2~{R},3~{S})-3-oxidanyl-4-oxidanylidene-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]-1-(phenylmethyl)pyrrolidine-2-carboxamide
組成式:C28 H30 N4 O4
SMILES:O[CH]([CH](Cc1ccccc1)NC(=O)[CH]2CCC(=O)N2Cc3ccccc3)C(=O)NCc4ccccn4
InChi:InChI=1S/C28H30N4O4/c33-25-15-14-24(32(25)19-21-11-5-2-6-12-21)27(35)31-23(17-20-9-3-1-4-10-20)26(34)28(36)30-18-22-13-7-8-16-29-22/h1-13,16,23-24,26,34H,14-15,17-19H2,(H,30,36)(H,31,35)/t23-,24-,26+/m1/s1
定義日:2020-09-18
最終更新日:2021-07-02
公開日:2021-07-07
識別子（ID）:(2~{R})-5-oxidanylidene-~{N}-[(2~{R},3~{S})-3-oxidanyl-4-oxidanylidene-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]-1-(phenylmethyl)pyrrolidine-2-carboxamide
RYK
RYK
表記:(5~{R})-5-[(1~{S})-4,5-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-~{N}-ethyl-4-methoxy-7,8-dihydro-5~{H}-[1,3]dioxolo[4,5-g]isoquinoline-6-carboxamide
組成式:C24 H28 N2 O7
SMILES:CCNC(=O)N1CCc2cc3OCOc3c(OC)c2[CH]1[CH]4OCc5c4ccc(OC)c5OC
InChi:InChI=1S/C24H28N2O7/c1-5-25-24(27)26-9-8-13-10-17-22(33-12-32-17)23(30-4)18(13)19(26)21-14-6-7-16(28-2)20(29-3)15(14)11-31-21/h6-7,10,19,21H,5,8-9,11-12H2,1-4H3,(H,25,27)/t19-,21+/m1/s1
定義日:2020-11-03
最終更新日:2021-07-02
公開日:2021-07-07
識別子（ID）:(5~{R})-5-[(1~{S})-4,5-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-~{N}-ethyl-4-methoxy-7,8-dihydro-5~{H}-[1,3]dioxolo[4,5-g]isoquinoline-6-carboxamide
T5N
T5N
表記:2-(4-bromanylphenoxy)-2-methyl-~{N}-(2-sulfanylethyl)propanamide
組成式:C12 H16 Br N O2 S
SMILES:CC(C)(Oc1ccc(Br)cc1)C(=O)NCCS
InChi:InChI=1S/C12H16BrNO2S/c1-12(2,11(15)14-7-8-17)16-10-5-3-9(13)4-6-10/h3-6,17H,7-8H2,1-2H3,(H,14,15)
定義日:2020-12-15
最終更新日:2021-07-02
公開日:2021-07-07
識別子（ID）:2-(4-bromanylphenoxy)-2-methyl-~{N}-(2-sulfanylethyl)propanamide
T5Q
T5Q
表記:2-[3,5-bis(fluoranyl)phenoxy]-2-methyl-~{N}-(2-sulfanylethyl)propanamide
組成式:C12 H15 F2 N O2 S
SMILES:CC(C)(Oc1cc(F)cc(F)c1)C(=O)NCCS
InChi:InChI=1S/C12H15F2NO2S/c1-12(2,11(16)15-3-4-18)17-10-6-8(13)5-9(14)7-10/h5-7,18H,3-4H2,1-2H3,(H,15,16)
定義日:2020-12-15
最終更新日:2021-07-02
公開日:2021-07-07
識別子（ID）:2-[3,5-bis(fluoranyl)phenoxy]-2-methyl-~{N}-(2-sulfanylethyl)propanamide
T5T
T5T
表記:2-(4-fluoranylphenoxy)-2-methyl-~{N}-(2-sulfanylethyl)propanamide
組成式:C12 H16 F N O2 S
SMILES:CC(C)(Oc1ccc(F)cc1)C(=O)NCCS
InChi:InChI=1S/C12H16FNO2S/c1-12(2,11(15)14-7-8-17)16-10-5-3-9(13)4-6-10/h3-6,17H,7-8H2,1-2H3,(H,14,15)
定義日:2020-12-15
最終更新日:2021-07-02
公開日:2021-07-07
識別子（ID）:2-(4-fluoranylphenoxy)-2-methyl-~{N}-(2-sulfanylethyl)propanamide
T5W
T5W
表記:2-[3,5-bis(chloranyl)phenoxy]-2-methyl-~{N}-(2-sulfanylethyl)propanamide
組成式:C12 H15 Cl2 N O2 S
SMILES:CC(C)(Oc1cc(Cl)cc(Cl)c1)C(=O)NCCS
InChi:InChI=1S/C12H15Cl2NO2S/c1-12(2,11(16)15-3-4-18)17-10-6-8(13)5-9(14)7-10/h5-7,18H,3-4H2,1-2H3,(H,15,16)
定義日:2020-12-15
最終更新日:2021-07-02
公開日:2021-07-07
識別子（ID）:2-[3,5-bis(chloranyl)phenoxy]-2-methyl-~{N}-(2-sulfanylethyl)propanamide
T5Z
T5Z
表記:2-(4-bromanyl-3-methoxy-phenoxy)-2-methyl-~{N}-(2-sulfanylethyl)propanamide
組成式:C13 H18 Br N O3 S
SMILES:COc1cc(OC(C)(C)C(=O)NCCS)ccc1Br
InChi:InChI=1S/C13H18BrNO3S/c1-13(2,12(16)15-6-7-19)18-9-4-5-10(14)11(8-9)17-3/h4-5,8,19H,6-7H2,1-3H3,(H,15,16)
定義日:2020-12-15
最終更新日:2021-07-02
公開日:2021-07-07
識別子（ID）:2-(4-bromanyl-3-methoxy-phenoxy)-2-methyl-~{N}-(2-sulfanylethyl)propanamide
T6H
T6H
表記:2-methyl-2-phenoxy-~{N}-(2-sulfanylethyl)propanamide
組成式:C12 H17 N O2 S
SMILES:CC(C)(Oc1ccccc1)C(=O)NCCS
InChi:InChI=1S/C12H17NO2S/c1-12(2,11(14)13-8-9-16)15-10-6-4-3-5-7-10/h3-7,16H,8-9H2,1-2H3,(H,13,14)
定義日:2020-12-15
最終更新日:2021-07-02
公開日:2021-07-07
識別子（ID）:2-methyl-2-phenoxy-~{N}-(2-sulfanylethyl)propanamide
T6N
T6N
表記:2-methyl-2-(4-methylphenoxy)-~{N}-(2-sulfanylethyl)propanamide
組成式:C13 H19 N O2 S
SMILES:Cc1ccc(OC(C)(C)C(=O)NCCS)cc1
InChi:InChI=1S/C13H19NO2S/c1-10-4-6-11(7-5-10)16-13(2,3)12(15)14-8-9-17/h4-7,17H,8-9H2,1-3H3,(H,14,15)
定義日:2020-12-15
最終更新日:2021-07-02
公開日:2021-07-07
識別子（ID）:2-methyl-2-(4-methylphenoxy)-~{N}-(2-sulfanylethyl)propanamide
T6W
T6W
表記:2-[2-chloranyl-4-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]phenoxy]-2-methyl-~{N}-(2-sulfanylethyl)propanamide
組成式:C12 H16 Cl N2 O4 S
SMILES:CC(C)(Oc1ccc(cc1Cl)[N+](O)=O)C(=O)NCCS
InChi:InChI=1S/C12H15ClN2O4S/c1-12(2,11(16)14-5-6-20)19-10-4-3-8(15(17)18)7-9(10)13/h3-4,7H,5-6H2,1-2H3,(H2-,14,16,17,18,20)/p+1
定義日:2020-12-15
最終更新日:2021-07-02
公開日:2021-07-07
識別子（ID）:[3-chloranyl-4-[2-methyl-1-oxidanylidene-1-(2-sulfanylethylamino)propan-2-yl]oxy-phenyl]-oxidanyl-oxidanylidene-azanium
BKL
BKL
表記:(1R,2S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-6,21-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18-pentaene-8,23-dione
組成式:C28 H37 Cl N2 O8
SMILES:C2C(N(c1c(Cl)c(OC)cc(c1)CC(=CC=CC(C4(NC(OC(C(C3C(C)(C2O)O3)C)C4)=O)O)OC)C)C)=O
InChi:InChI=1S/C28H37ClN2O8/c1-15-8-7-9-22(37-6)28(35)14-20(38-26(34)30-28)16(2)25-27(3,39-25)21(32)13-23(33)31(4)18-11-17(10-15)12-19(36-5)24(18)29/h7-9,11-12,16,20-22,25,32,35H,10,13-14H2,1-6H3,(H,30,34)/b9-7+,15-8+/t16-,20+,21-,22+,25-,27-,28-/m0/s1
定義日:2019-02-13
最終更新日:2021-07-02
公開日:2021-07-07
識別子（ID）:(1R,2S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-6,21-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18-pentaene-8,23-dione

222624

件を2024-07-17に公開中

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