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M0C
M0C
表記:(1R,2S,5S)-N-{(2S,3R)-4-(azetidin-1-yl)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
組成式:C27 H40 F3 N5 O6
SMILES:CC1(C)C2C(C(=O)NC(CC3CCNC3=O)C(O)C(=O)N3CCC3)N(CC21)C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C
InChi:InChI=1S/C27H40F3N5O6/c1-25(2,3)19(33-24(41)27(28,29)30)23(40)35-12-14-16(26(14,4)5)17(35)21(38)32-15(11-13-7-8-31-20(13)37)18(36)22(39)34-9-6-10-34/h13-19,36H,6-12H2,1-5H3,(H,31,37)(H,32,38)(H,33,41)/t13-,14-,15-,16-,17-,18+,19+/m0/s1
定義日:2022-03-10
最終更新日:2024-09-27
公開日:2023-09-06
識別子（ID）:(1R,2S,5S)-N-{(2S,3R)-4-(azetidin-1-yl)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
0UZ
0UZ
表記:(2R)-amino(3-chloro-4-hydroxyphenyl)ethanoic acid
組成式:C8 H8 Cl N O3
SMILES:Clc1cc(ccc1O)C(C(=O)O)N
InChi:InChI=1S/C8H8ClNO3/c9-5-3-4(1-2-6(5)11)7(10)8(12)13/h1-3,7,11H,10H2,(H,12,13)/t7-/m1/s1
定義日:2012-06-27
最終更新日:2024-09-27
識別子（ID）:(2R)-amino(3-chloro-4-hydroxyphenyl)ethanoic acid
0V5
0V5
表記:(2R)-2-(phosphonooxy)propanoic acid
組成式:C3 H7 O6 P
SMILES:O=P(OC(C(=O)O)C)(O)O
InChi:InChI=1S/C3H7O6P/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H2,6,7,8)/t2-/m1/s1
定義日:2012-06-29
最終更新日:2024-09-27
識別子（ID）:(2R)-2-(phosphonooxy)propanoic acid
M1M
M1M
表記:1,1-Methanediyl Bismethanethiosulfonate
組成式:C3 H8 O4 S4
SMILES:S(S(=O)(=O)C)CSS(=O)(=O)C
InChi:InChI=1S/C3H8O4S4/c1-10(4,5)8-3-9-11(2,6)7/h3H2,1-2H3
別名:S,S'-methylene dimethanesulfonothioate
定義日:2016-05-12
最終更新日:2024-09-27
公開日:2020-05-27
識別子（ID）:S,S'-methylene dimethanesulfonothioate
M1R
M1R
表記:1-{4-[2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-7-(naphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl}propan-1-one
組成式:C30 H38 N6 O2
SMILES:c5(N2Cc3nc(nc(N1CCN(CC1)C(CC)=O)c3CC2)OCC4N(C)CCC4)cccc6c5cccc6
InChi:InChI=1S/C30H38N6O2/c1-3-28(37)34-16-18-35(19-17-34)29-25-13-15-36(27-12-6-9-22-8-4-5-11-24(22)27)20-26(25)31-30(32-29)38-21-23-10-7-14-33(23)2/h4-6,8-9,11-12,23H,3,7,10,13-21H2,1-2H3/t23-/m0/s1
定義日:2019-10-31
最終更新日:2024-09-27
公開日:2020-04-22
識別子（ID）:1-{4-[2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-7-(naphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl}propan-1-one
0W0
0W0
表記:(4R,5S,8Z)-8-(2-amino-1,3-thiazol-4-yl)-1-[3-(1,5-dihydroxy-4-oxo-1,4-dihydropyridin-2-yl)-1,2-oxazol-5-yl]-5-formyl-11,11-dimethyl-1,7-dioxo-4-(sulfoamino)-10-oxa-2,6,9-triazadodec-8-en-12-oic acid
組成式:C22 H24 N8 O13 S2
SMILES:O=C1C=C(N(O)C=C1O)c2noc(c2)C(=O)NCC(NS(=O)(=O)O)C(C=O)NC(=O)C(=NOC(C(=O)O)(C)C)/c3nc(sc3)N
InChi:InChI=1S/C22H24N8O13S2/c1-22(2,20(36)37)43-28-17(12-8-44-21(23)26-12)19(35)25-11(7-31)10(29-45(39,40)41)5-24-18(34)16-3-9(27-42-16)13-4-14(32)15(33)6-30(13)38/h3-4,6-8,10-11,29,33,38H,5H2,1-2H3,(H2,23,26)(H,24,34)(H,25,35)(H,36,37)(H,39,40,41)/b28-17-/t10-,11-/m1/s1
定義日:2012-07-16
最終更新日:2024-09-27
公開日:2012-10-12
識別子（ID）:(4R,5S,8Z)-8-(2-amino-1,3-thiazol-4-yl)-1-[3-(1,5-dihydroxy-4-oxo-1,4-dihydropyridin-2-yl)-1,2-oxazol-5-yl]-5-formyl-11,11-dimethyl-1,7-dioxo-4-(sulfoamino)-10-oxa-2,6,9-triazadodec-8-en-12-oic acid
M1V
M1V
表記:mesobiliverdin IX(alpha)
組成式:C33 H38 N4 O6
SMILES:CCC1=C(C)C(NC1=O)=CC2=NC(=Cc3[nH]c(C=C4NC(=O)C(=C4CC)C)c(C)c3CCC(O)=O)C(=C2C)CCC(O)=O
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/h13-15,35H,7-12H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-,28-15-
定義日:2013-07-31
最終更新日:2024-09-27
公開日:2014-06-18
識別子（ID）:3-[5-[(Z)-(3-ethyl-4-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-2-[(Z)-[5-[(Z)-(4-ethyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-pyrrol-2-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
M1X
M1X
表記:{(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-1-[(2S)-2-fluoropropanoyl]piperazin-2-yl}acetonitrile
組成式:C32 H37 Cl F N7 O2
SMILES:n2c(N1CCN(C(C(C)F)=O)C(C1)CC#N)c4CCN(Cc4nc2OCC3N(C)CCC3)c5cccc6c5c(ccc6)Cl
InChi:InChI=1S/C32H37ClFN7O2/c1-21(34)31(42)41-17-16-40(18-23(41)11-13-35)30-25-12-15-39(28-10-4-7-22-6-3-9-26(33)29(22)28)19-27(25)36-32(37-30)43-20-24-8-5-14-38(24)2/h3-4,6-7,9-10,21,23-24H,5,8,11-12,14-20H2,1-2H3/t21-,23-,24-/m0/s1
定義日:2019-11-01
最終更新日:2024-09-27
公開日:2020-04-22
識別子（ID）:{(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-1-[(2S)-2-fluoropropanoyl]piperazin-2-yl}acetonitrile
0WN
0WN
表記:N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[(3S)-tetrahydrofuran-3-yloxy]quinazolin-6-yl}-4-(dimethylamino)butanamide
組成式:C24 H27 Cl F N5 O3
SMILES:Fc1ccc(cc1Cl)Nc4ncnc3cc(OC2CCOC2)c(cc34)NC(=O)CCCN(C)C
InChi:InChI=1S/C24H27ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h5-6,10-12,14,16H,3-4,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/t16-/m0/s1
別名:Afatinib, bound form
定義日:2012-07-27
最終更新日:2024-09-27
公開日:2012-08-24
識別子（ID）:N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[(3S)-tetrahydrofuran-3-yloxy]quinazolin-6-yl}-4-(dimethylamino)butanamide
0WZ
0WZ
表記:3-(1H-pyrazol-1-yl)-L-tyrosine
組成式:C12 H13 N3 O3
SMILES:O=C(O)C(N)Cc1ccc(O)c(c1)n2nccc2
InChi:InChI=1S/C12H13N3O3/c13-9(12(17)18)6-8-2-3-11(16)10(7-8)15-5-1-4-14-15/h1-5,7,9,16H,6,13H2,(H,17,18)/t9-/m0/s1
定義日:2012-08-16
最終更新日:2024-09-27
公開日:2012-08-24
識別子（ID）:3-(1H-pyrazol-1-yl)-L-tyrosine
0XM
0XM
表記:1,1-diphenylmethanamine
組成式:C13 H13 N
SMILES:c1(ccccc1)C(N)c2ccccc2
InChi:InChI=1S/C13H13N/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H,14H2
定義日:2012-08-29
最終更新日:2024-09-27
公開日:2013-07-31
識別子（ID）:1,1-diphenylmethanamine
0XN
0XN
表記:1,1-bis(4-fluorophenyl)methanamine
組成式:C13 H11 F2 N
SMILES:Fc1ccc(cc1)C(N)c2ccc(F)cc2
InChi:InChI=1S/C13H11F2N/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8,13H,16H2
定義日:2012-08-29
最終更新日:2024-09-27
公開日:2013-07-31
識別子（ID）:1,1-bis(4-fluorophenyl)methanamine
0XO
0XO
表記:2-methyl-D-lysine
組成式:C7 H16 N2 O2
SMILES:O=C(O)C(N)(CCCCN)C
InChi:InChI=1S/C7H16N2O2/c1-7(9,6(10)11)4-2-3-5-8/h2-5,8-9H2,1H3,(H,10,11)/t7-/m1/s1
定義日:2012-08-29
最終更新日:2024-09-27
公開日:2014-02-19
識別子（ID）:2-methyl-D-lysine
0XQ
0XQ
表記:(2R)-2,8-diamino-2-methyloctanoic acid
組成式:C9 H20 N2 O2
SMILES:O=C(O)C(N)(CCCCCCN)C
InChi:InChI=1S/C9H20N2O2/c1-9(11,8(12)13)6-4-2-3-5-7-10/h2-7,10-11H2,1H3,(H,12,13)/t9-/m1/s1
定義日:2012-08-29
最終更新日:2024-09-27
公開日:2014-02-19
識別子（ID）:(2R)-2,8-diamino-2-methyloctanoic acid
0XY
0XY
表記:5-fluoro-N-acetyl-alpha-D-glucosamine
組成式:C8 H14 F N O6
SMILES:FC1(OC(O)C(NC(=O)C)C(O)C1O)CO
InChi:InChI=1S/C8H14FNO6/c1-3(12)10-4-5(13)6(14)8(9,2-11)16-7(4)15/h4-7,11,13-15H,2H2,1H3,(H,10,12)/t4-,5-,6+,7?,8-/m1/s1
別名:N-[(2S,3R,4R,5S,6S)-6-fluoro-2,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl]acetamide
定義日:2012-09-05
最終更新日:2024-09-27
公開日:2012-12-14
識別子（ID）:N-[(2S,3R,4R,5S,6S)-6-fluoro-2,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl]acetamide (non-preferred name)
M40
M40
表記:(1R,2S)-2-({N-[(benzyloxy)carbonyl]-3-cyclohexyl-L-alanyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
組成式:C24 H35 N3 O8 S
SMILES:O=C(OCc1ccccc1)NC(C(=O)NC(CC2C(=O)NCC2)C(O)S(=O)(=O)O)CC3CCCCC3
InChi:InChI=1S/C24H35N3O8S/c28-21-18(11-12-25-21)14-20(23(30)36(32,33)34)26-22(29)19(13-16-7-3-1-4-8-16)27-24(31)35-15-17-9-5-2-6-10-17/h2,5-6,9-10,16,18-20,23,30H,1,3-4,7-8,11-15H2,(H,25,28)(H,26,29)(H,27,31)(H,32,33,34)/t18-,19?,20?,23?/m0/s1
定義日:2014-12-18
最終更新日:2024-09-27
公開日:2015-03-25
識別子（ID）:(1R,2S)-2-({N-[(benzyloxy)carbonyl]-3-cyclohexyl-L-alanyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
0Y8
0Y8
表記:(4R)-4-[(7-bromoisoquinolin-1-yl)oxy]-L-proline
組成式:C14 H13 Br N2 O3
SMILES:O=C(O)C3NCC(Oc1nccc2c1cc(Br)cc2)C3
InChi:InChI=1S/C14H13BrN2O3/c15-9-2-1-8-3-4-16-13(11(8)5-9)20-10-6-12(14(18)19)17-7-10/h1-5,10,12,17H,6-7H2,(H,18,19)/t10-,12+/m1/s1
定義日:2012-09-12
最終更新日:2024-09-27
公開日:2012-12-07
識別子（ID）:(4R)-4-[(7-bromoisoquinolin-1-yl)oxy]-L-proline
0YG
0YG
表記:N-[(2Z)-2-amino-3-(4-hydroxyphenyl)prop-2-enoyl]glycine
組成式:C11 H12 N2 O4
SMILES:NC(=Cc1ccc(O)cc1)C(=O)NCC(O)=O
InChi:InChI=1S/C11H12N2O4/c12-9(11(17)13-6-10(15)16)5-7-1-3-8(14)4-2-7/h1-5,14H,6,12H2,(H,13,17)(H,15,16)/b9-5-
定義日:2010-02-16
最終更新日:2024-09-27
識別子（ID）:2-[[(Z)-2-azanyl-3-(4-hydroxyphenyl)prop-2-enoyl]amino]ethanoic acid
0YT
0YT
表記:2-acetamido-2-deoxy-5-thio-beta-D-glucopyranose
組成式:C8 H15 N O5 S
SMILES:O=C(NC1C(O)C(O)C(SC1O)CO)C
InChi:InChI=1S/C8H15NO5S/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1
別名:2-(acetylamino)-2-deoxy-5-thio-beta-D-glucopyranose
定義日:2012-09-18
最終更新日:2024-09-27
公開日:2012-10-26
識別子（ID）:2-(acetylamino)-2-deoxy-5-thio-beta-D-glucopyranose
0Z6
0Z6
表記:D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-phenylalaninamide
組成式:C25 H36 Cl N6 O3
SMILES:ClCC(O)C(NC(=O)C(NC(=O)C(N)Cc1ccccc1)Cc2ccccc2)CCCNC(=[NH2+])N
InChi:InChI=1S/C25H35ClN6O3/c26-16-22(33)20(12-7-13-30-25(28)29)31-24(35)21(15-18-10-5-2-6-11-18)32-23(34)19(27)14-17-8-3-1-4-9-17/h1-6,8-11,19-22,33H,7,12-16,27H2,(H,31,35)(H,32,34)(H4,28,29,30)/p+1/t19-,20+,21+,22-/m1/s1
別名:FFRCK
定義日:2008-07-30
最終更新日:2024-09-27
識別子（ID）:D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-phenylalaninamide
0Z7
0Z7
表記:N-acetyl-D-phenylalanyl-N-[(2S,3S)-6-carbamimidamido-1-chloro-2-hydroxyhexan-3-yl]-L-phenylalaninamide
組成式:C27 H38 Cl N6 O4
SMILES:C(C(C(NC(C(NC(C(NC(=O)C)Cc1ccccc1)=O)Cc2ccccc2)=O)CCCNC(=N)N)O)Cl
InChi:InChI=1S/C27H37ClN6O4/c1-18(35)32-22(15-19-9-4-2-5-10-19)25(37)34-23(16-20-11-6-3-7-12-20)26(38)33-21(24(36)17-28)13-8-14-31-27(29)30/h2-7,9-12,21-24,36H,8,13-17H2,1H3,(H,32,35)(H,33,38)(H,34,37)(H4,29,30,31)/p+1/t21-,22+,23-,24+/m0/s1
定義日:2015-04-10
最終更新日:2024-09-27
公開日:2015-12-29
識別子（ID）:N-acetyl-D-phenylalanyl-N-[(2S,3S)-6-carbamimidamido-1-chloro-2-hydroxyhexan-3-yl]-L-phenylalaninamide
0ZJ
0ZJ
表記:N-(sulfanylacetyl)-D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide
組成式:C23 H36 Cl N6 O4 S
SMILES:O=C(NC(CCCNC(=[NH2+])N)C(O)CCl)C2N(C(=O)C(NC(=O)CS)Cc1ccccc1)CCC2
InChi:InChI=1S/C23H35ClN6O4S/c24-13-19(31)16(8-4-10-27-23(25)26)29-21(33)18-9-5-11-30(18)22(34)17(28-20(32)14-35)12-15-6-2-1-3-7-15/h1-3,6-7,16-19,31,35H,4-5,8-14H2,(H,28,32)(H,29,33)(H4,25,26,27)/p+1/t16-,17+,18-,19+/m0/s1
別名:ATA-FPR-CH2Cl
定義日:2008-08-05
最終更新日:2024-09-27
識別子（ID）:N-(sulfanylacetyl)-D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide
0ZW
0ZW
表記:N-(tert-butoxycarbonyl)-L-alanyl-N-{(1S)-5-ammonio-1-[hydroxy(3-hydroxypropoxy)boranyl]pentyl}-L-valinamide
組成式:C21 H44 B N4 O7
SMILES:O=C(OC(C)(C)C)NC(C(=O)NC(C(=O)NC(B(O)OCCCO)CCCC[NH3+])C(C)C)C
InChi:InChI=1S/C21H43BN4O7/c1-14(2)17(26-18(28)15(3)24-20(30)33-21(4,5)6)19(29)25-16(10-7-8-11-23)22(31)32-13-9-12-27/h14-17,27,31H,7-13,23H2,1-6H3,(H,24,30)(H,25,29)(H,26,28)/p+1/t15-,16-,17-/m0/s1
定義日:2008-08-18
最終更新日:2024-09-27
識別子（ID）:N-(tert-butoxycarbonyl)-L-alanyl-N-{(1R)-5-ammonio-1-[hydroxy(3-hydroxypropoxy)boranyl]pentyl}-L-valinamide
0ZX
0ZX
表記:N-(tert-butoxycarbonyl)-L-alanyl-N-[(1S)-5-amino-1-(diethoxyboranyl)pentyl]-L-valinamide
組成式:C22 H45 B N4 O6
SMILES:O=C(OC(C)(C)C)NC(C(=O)NC(C(=O)NC(B(OCC)OCC)CCCCN)C(C)C)C
InChi:InChI=1S/C22H45BN4O6/c1-9-31-23(32-10-2)17(13-11-12-14-24)26-20(29)18(15(3)4)27-19(28)16(5)25-21(30)33-22(6,7)8/h15-18H,9-14,24H2,1-8H3,(H,25,30)(H,26,29)(H,27,28)/t16-,17-,18-/m0/s1
定義日:2009-02-04
最終更新日:2024-09-27
識別子（ID）:N-(tert-butoxycarbonyl)-L-alanyl-N-[(1S)-5-amino-1-(diethoxyboranyl)pentyl]-L-valinamide
0ZY
0ZY
表記:N-(tert-butoxycarbonyl)-L-alanyl-N-{(1R)-5-ammonio-1-[hydroxy(methoxy)boranyl]pentyl}-L-valinamide
組成式:C19 H40 B N4 O6
SMILES:O=C(NC(B(O)OC)CCCC[NH3+])C(NC(=O)C(NC(=O)OC(C)(C)C)C)C(C)C
InChi:InChI=1S/C19H39BN4O6/c1-12(2)15(17(26)23-14(20(28)29-7)10-8-9-11-21)24-16(25)13(3)22-18(27)30-19(4,5)6/h12-15,28H,8-11,21H2,1-7H3,(H,22,27)(H,23,26)(H,24,25)/p+1/t13-,14-,15-/m0/s1
定義日:2008-08-19
最終更新日:2024-09-27
識別子（ID）:N-(tert-butoxycarbonyl)-L-alanyl-N-{(1R)-5-ammonio-1-[hydroxy(methoxy)boranyl]pentyl}-L-valinamide

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件を2024-11-06に公開中

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