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0GH
0GH
表記:N-[(2S)-1-({(2S,3R)-3-hydroxy-1-[(2-methylpropyl)amino]-1-oxobutan-2-yl}amino)-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
組成式:C35 H47 N5 O6 S
SMILES:O=S(=O)(N(c1cc(cc(c1)C(=O)NC(Cc2ccccc2)CNC(C(=O)NCC(C)C)C(O)C)C(=O)NC(c3ccccc3)C)C)C
InChi:InChI=1S/C35H47N5O6S/c1-23(2)21-37-35(44)32(25(4)41)36-22-30(17-26-13-9-7-10-14-26)39-34(43)29-18-28(19-31(20-29)40(5)47(6,45)46)33(42)38-24(3)27-15-11-8-12-16-27/h7-16,18-20,23-25,30,32,36,41H,17,21-22H2,1-6H3,(H,37,44)(H,38,42)(H,39,43)/t24-,25-,30+,32+/m1/s1
定義日:2012-08-10
最終更新日:2012-10-05
公開日:2012-10-05
識別子（ID）:N-[(2S)-1-({(2S,3R)-3-hydroxy-1-[(2-methylpropyl)amino]-1-oxobutan-2-yl}amino)-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
0S4
0S4
表記:N-hydroxy-2-{4-[3-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)pentan-3-yl]-2-methylphenoxy}acetamide
組成式:C27 H39 N O5
SMILES:O=C(NO)COc1ccc(cc1C)C(c2ccc(OCC(O)C(C)(C)C)c(c2)C)(CC)CC
InChi:InChI=1S/C27H39NO5/c1-8-27(9-2,21-11-13-23(19(4)15-21)33-17-25(30)28-31)20-10-12-22(18(3)14-20)32-16-24(29)26(5,6)7/h10-15,24,29,31H,8-9,16-17H2,1-7H3,(H,28,30)/t24-/m0/s1
定義日:2012-08-24
最終更新日:2012-09-14
公開日:2012-09-14
識別子（ID）:N-hydroxy-2-{4-[3-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)pentan-3-yl]-2-methylphenoxy}acetamide
J35
J35
表記:(2S)-2-[4-methoxy-3-({[4-(trifluoromethyl)benzoyl]amino}methyl)benzyl]pentanoic acid
組成式:C22 H24 F3 N O4
SMILES:FC(F)(F)c1ccc(cc1)C(=O)NCc2cc(ccc2OC)CC(C(=O)O)CCC
InChi:InChI=1S/C22H24F3NO4/c1-3-4-16(21(28)29)11-14-5-10-19(30-2)17(12-14)13-26-20(27)15-6-8-18(9-7-15)22(23,24)25/h5-10,12,16H,3-4,11,13H2,1-2H3,(H,26,27)(H,28,29)/t16-/m0/s1
定義日:2012-07-24
最終更新日:2012-08-24
公開日:2012-08-24
識別子（ID）:(2S)-2-[4-methoxy-3-({[4-(trifluoromethyl)benzoyl]amino}methyl)benzyl]pentanoic acid
0MV
0MV
表記:(3S)-3-(1H-indol-3-ylmethyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
組成式:C18 H15 N3 O2
SMILES:O=C2c1c(cccc1)NC(=O)C(N2)Cc4c3ccccc3nc4
InChi:InChI=1S/C18H15N3O2/c22-17-13-6-2-4-8-15(13)20-18(23)16(21-17)9-11-10-19-14-7-3-1-5-12(11)14/h1-8,10,16,19H,9H2,(H,20,23)(H,21,22)/t16-/m0/s1
定義日:2012-03-07
最終更新日:2012-05-25
識別子（ID）:(3S)-3-(1H-indol-3-ylmethyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
TQX
TQX
表記:(2S)-tert-butoxy[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methylquinolin-3-yl]ethanoic acid
組成式:C26 H28 F N O4
SMILES:O=C(O)C(OC(C)(C)C)c4c(nc1c(cccc1)c4c3cc(F)c2OCCCc2c3C)C
InChi:InChI=1S/C26H28FNO4/c1-14-16-10-8-12-31-23(16)19(27)13-18(14)22-17-9-6-7-11-20(17)28-15(2)21(22)24(25(29)30)32-26(3,4)5/h6-7,9,11,13,24H,8,10,12H2,1-5H3,(H,29,30)/t24-/m0/s1
定義日:2012-03-09
最終更新日:2012-04-20
識別子（ID）:(2S)-tert-butoxy[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methylquinolin-3-yl]ethanoic acid
0H4
0H4
表記:(2S)-3-cyclopentyl-N-(5-methylpyridin-2-yl)-2-[2-oxo-4-(trifluoromethyl)pyridin-1(2H)-yl]propanamide
組成式:C20 H22 F3 N3 O2
SMILES:FC(F)(F)C=1C=CN(C(=O)C=1)C(C(=O)Nc2ncc(cc2)C)CC3CCCC3
InChi:InChI=1S/C20H22F3N3O2/c1-13-6-7-17(24-12-13)25-19(28)16(10-14-4-2-3-5-14)26-9-8-15(11-18(26)27)20(21,22)23/h6-9,11-12,14,16H,2-5,10H2,1H3,(H,24,25,28)/t16-/m0/s1
定義日:2012-01-17
最終更新日:2012-02-03
識別子（ID）:(2S)-3-cyclopentyl-N-(5-methylpyridin-2-yl)-2-[2-oxo-4-(trifluoromethyl)pyridin-1(2H)-yl]propanamide
2PS
2PS
表記:phenyl (3S)-3-amino-5-phenylpentane-1-sulfonate
組成式:C17 H21 N O3 S
SMILES:O=S(=O)(Oc1ccccc1)CCC(N)CCc2ccccc2
InChi:InChI=1S/C17H21NO3S/c18-16(12-11-15-7-3-1-4-8-15)13-14-22(19,20)21-17-9-5-2-6-10-17/h1-10,16H,11-14,18H2/t16-/m0/s1
定義日:2011-03-23
最終更新日:2012-01-13
識別子（ID）:phenyl (3S)-3-amino-5-phenylpentane-1-sulfonate
26U
26U
表記:N-(4-carbamimidoylbenzyl)-1-(4-methylpentanoyl)-L-prolinamide
組成式:C19 H28 N4 O2
SMILES:O=C(NCc1ccc(C(=[N@H])N)cc1)C2N(C(=O)CCC(C)C)CCC2
InChi:InChI=1S/C19H28N4O2/c1-13(2)5-10-17(24)23-11-3-4-16(23)19(25)22-12-14-6-8-15(9-7-14)18(20)21/h6-9,13,16H,3-5,10-12H2,1-2H3,(H3,20,21)(H,22,25)/t16-/m0/s1
定義日:2008-02-20
最終更新日:2012-01-05
識別子（ID）:N-(4-carbamimidoylbenzyl)-1-(4-methylpentanoyl)-L-prolinamide
DS2
DS2
表記:{4-[3-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)pentan-3-yl]-2-methylphenoxy}acetic acid
組成式:C27 H38 O5
SMILES:O=C(O)COc1ccc(cc1C)C(c2ccc(OCC(O)C(C)(C)C)c(c2)C)(CC)CC
InChi:InChI=1S/C27H38O5/c1-8-27(9-2,21-11-13-23(19(4)15-21)32-17-25(29)30)20-10-12-22(18(3)14-20)31-16-24(28)26(5,6)7/h10-15,24,28H,8-9,16-17H2,1-7H3,(H,29,30)/t24-/m0/s1
定義日:2011-06-07
最終更新日:2011-10-28
識別子（ID）:{4-[3-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)pentan-3-yl]-2-methylphenoxy}acetic acid
XVE
XVE
表記:PHENYLMETHYL N-[(2S)-4-CHLORO-3-OXO-1-PHENYL-BUTAN-2-YL]CARBAMATE
組成式:C18 H18 Cl N O3
SMILES:ClCC(=O)[CH](Cc1ccccc1)NC(=O)OCc2ccccc2
InChi:InChI=1S/C18H18ClNO3/c19-12-17(21)16(11-14-7-3-1-4-8-14)20-18(22)23-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,20,22)/t16-/m0/s1
定義日:2010-11-18
最終更新日:2011-08-12
識別子（ID）:phenylmethyl N-[(2S)-4-chloro-3-oxo-1-phenyl-butan-2-yl]carbamate
FHM
FHM
表記:S-3-(4-FLUOROPHENOXY)-2-HYDROXY-2-METHYL-N-[4-NITRO-3-(TRIFLUOROMETHYL)PHENYL]PROPANAMIDE
組成式:C17 H14 F4 N2 O5
SMILES:FC(F)(F)c1cc(ccc1[N+]([O-])=O)NC(=O)C(O)(COc2ccc(F)cc2)C
InChi:InChI=1S/C17H14F4N2O5/c1-16(25,9-28-12-5-2-10(18)3-6-12)15(24)22-11-4-7-14(23(26)27)13(8-11)17(19,20)21/h2-8,25H,9H2,1H3,(H,22,24)/t16-/m0/s1
定義日:2005-09-08
最終更新日:2011-06-04
識別子（ID）:(2S)-3-(4-fluorophenoxy)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
YPA
YPA
表記:(S)-3-(4-(2-CARBAZOL-9-YL-ETHOXY)-PHENYL)-2-ETHOXY-PROPIONIC ACID
組成式:C25 H25 N O4
SMILES:O=C(O)C(OCC)Cc4ccc(OCCn3c1ccccc1c2c3cccc2)cc4
InChi:InChI=1S/C25H25NO4/c1-2-29-24(25(27)28)17-18-11-13-19(14-12-18)30-16-15-26-22-9-5-3-7-20(22)21-8-4-6-10-23(21)26/h3-14,24H,2,15-17H2,1H3,(H,27,28)/t24-/m0/s1
定義日:2001-12-27
最終更新日:2011-06-04
識別子（ID）:(2S)-3-{4-[2-(9H-carbazol-9-yl)ethoxy]phenyl}-2-ethoxypropanoic acid
NSX
NSX
表記:N~2~,N~6~-bis(biphenyl-4-ylacetyl)-L-lysyl-D-arginyl-N-(2-phenylethyl)-L-tyrosinamide
組成式:C57 H64 N8 O6
SMILES:O=C(NCCCCC(NC(=O)Cc2ccc(c1ccccc1)cc2)C(=O)NC(C(=O)NC(C(=O)NCCc3ccccc3)Cc4ccc(O)cc4)CCCNC(=[N@H])N)Cc6ccc(c5ccccc5)cc6
InChi:InChI=1S/C57H64N8O6/c58-57(59)62-35-12-20-50(56(71)65-51(37-41-25-31-48(66)32-26-41)54(69)61-36-33-40-13-4-1-5-14-40)64-55(70)49(63-53(68)39-43-23-29-47(30-24-43)45-17-8-3-9-18-45)19-10-11-34-60-52(67)38-42-21-27-46(28-22-42)44-15-6-2-7-16-44/h1-9,13-18,21-32,49-51,66H,10-12,19-20,33-39H2,(H,60,67)(H,61,69)(H,63,68)(H,64,70)(H,65,71)(H4,58,59,62)/t49-,50+,51-/m0/s1
定義日:2009-07-22
最終更新日:2011-06-04
識別子（ID）:N~2~,N~6~-bis(biphenyl-4-ylacetyl)-L-lysyl-D-arginyl-N-(2-phenylethyl)-L-tyrosinamide
NSY
NSY
表記:N~2~,N~6~-bis(biphenyl-4-ylacetyl)-L-lysyl-D-arginyl-N-(2-phenylethyl)-L-phenylalaninamide
組成式:C57 H64 N8 O5
SMILES:O=C(NCCCCC(NC(=O)Cc2ccc(c1ccccc1)cc2)C(=O)NC(C(=O)NC(C(=O)NCCc3ccccc3)Cc4ccccc4)CCCNC(=[N@H])N)Cc6ccc(c5ccccc5)cc6
InChi:InChI=1S/C57H64N8O5/c58-57(59)62-36-15-25-50(56(70)65-51(38-42-18-7-2-8-19-42)54(68)61-37-34-41-16-5-1-6-17-41)64-55(69)49(63-53(67)40-44-28-32-48(33-29-44)46-22-11-4-12-23-46)24-13-14-35-60-52(66)39-43-26-30-47(31-27-43)45-20-9-3-10-21-45/h1-12,16-23,26-33,49-51H,13-15,24-25,34-40H2,(H,60,66)(H,61,68)(H,63,67)(H,64,69)(H,65,70)(H4,58,59,62)/t49-,50+,51-/m0/s1
定義日:2009-07-30
最終更新日:2011-06-04
識別子（ID）:N~2~,N~6~-bis(biphenyl-4-ylacetyl)-L-lysyl-D-arginyl-N-(2-phenylethyl)-L-phenylalaninamide
G15
G15
表記:5-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}-1H-1,2,4-TRIAZOLE-3-SULFONAMIDE
組成式:C17 H21 Cl N6 O5 S2
SMILES:Clc4sc(c1nc(nn1)S(=O)(=O)NC3C(=O)N(C(C(=O)N2CCOCC2)C)CC3)cc4
InChi:InChI=1S/C17H21ClN6O5S2/c1-10(15(25)23-6-8-29-9-7-23)24-5-4-11(16(24)26)22-31(27,28)17-19-14(20-21-17)12-2-3-13(18)30-12/h2-3,10-11,22H,4-9H2,1H3,(H,19,20,21)/t10-,11-/m0/s1
定義日:2006-11-02
最終更新日:2011-06-04
識別子（ID）:5-(5-chlorothiophen-2-yl)-N-{(3S)-1-[(1S)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl}-1H-1,2,4-triazole-3-sulfonamide
G3B
G3B
表記:2-methyl-5-(3-{4-[(S)-methylsulfinyl]phenyl}-1-benzofuran-5-yl)-1,3,4-oxadiazole
組成式:C18 H14 N2 O3 S
SMILES:O=S(c4ccc(c1c2cc(ccc2oc1)c3nnc(o3)C)cc4)C
InChi:InChI=1S/C18H14N2O3S/c1-11-19-20-18(23-11)13-5-8-17-15(9-13)16(10-22-17)12-3-6-14(7-4-12)24(2)21/h3-10H,1-2H3/t24-/m0/s1
定義日:2009-02-19
最終更新日:2011-06-04
識別子（ID）:2-methyl-5-(3-{4-[(S)-methylsulfinyl]phenyl}-1-benzofuran-5-yl)-1,3,4-oxadiazole
1EM
1EM
表記:(1S)-2-HYDROXY-1-[(NONANOYLOXY)METHYL]ETHYL MYRISTATE
組成式:C26 H50 O5
SMILES:O=C(OC(COC(=O)CCCCCCCC)CO)CCCCCCCCCCCCC
InChi:InChI=1S/C26H50O5/c1-3-5-7-9-11-12-13-14-15-17-19-21-26(29)31-24(22-27)23-30-25(28)20-18-16-10-8-6-4-2/h24,27H,3-23H2,1-2H3/t24-/m0/s1
定義日:2006-10-03
最終更新日:2011-06-04
識別子（ID）:(1S)-2-hydroxy-1-[(nonanoyloxy)methyl]ethyl tetradecanoate
PRH
PRH
表記:6-HYDROXY-1,6-DIHYDRO PURINE NUCLEOSIDE
組成式:C10 H15 N4 O5
SMILES:OC1c2[nH+]cn(c2N=CN1)C3OC(C(O)C3O)CO
InChi:InChI=1S/C10H14N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,9-10,15-18H,1H2,(H,11,12)/p+1/t4-,6-,7-,9+,10-/m1/s1
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:(6S)-6-hydroxy-9-beta-D-ribofuranosyl-6,9-dihydro-1H-purin-7-ium
GRR
GRR
表記:(2S)-2-(4-ethylphenoxy)-3-phenylpropanoic acid
組成式:C17 H18 O3
SMILES:O=C(O)C(Oc1ccc(cc1)CC)Cc2ccccc2
InChi:InChI=1S/C17H18O3/c1-2-13-8-10-15(11-9-13)20-16(17(18)19)12-14-6-4-3-5-7-14/h3-11,16H,2,12H2,1H3,(H,18,19)/t16-/m0/s1
定義日:2008-02-28
最終更新日:2011-06-04
識別子（ID）:(2S)-2-(4-ethylphenoxy)-3-phenylpropanoic acid
GYM
GYM
表記:(2R)-2,3-dihydroxypropyl tetradecanoate
組成式:C17 H34 O4
SMILES:O=C(OCC(O)CO)CCCCCCCCCCCCC
InChi:InChI=1S/C17H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(20)21-15-16(19)14-18/h16,18-19H,2-15H2,1H3/t16-/m0/s1
定義日:2009-04-02
最終更新日:2011-06-04
識別子（ID）:(2R)-2,3-dihydroxypropyl tetradecanoate
HY2
HY2
表記:2-{2-[4-(3-{[(11aS)-7-methoxy-5-oxo-2,3,5,10,11,11a-hexahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]oxy}propyl)piperazin-1-yl]ethyl}-1H-benzo[de]isoquinoline-1,3(2H)-dione
組成式:C34 H39 N5 O5
SMILES:O=C6N7C(CNc5cc(OCCCN4CCN(CCN3C(=O)c1c2c(ccc1)cccc2C3=O)CC4)c(OC)cc56)CCC7
InChi:InChI=1S/C34H39N5O5/c1-43-29-20-27-28(35-22-24-8-4-12-38(24)34(27)42)21-30(29)44-19-5-11-36-13-15-37(16-14-36)17-18-39-32(40)25-9-2-6-23-7-3-10-26(31(23)25)33(39)41/h2-3,6-7,9-10,20-21,24,35H,4-5,8,11-19,22H2,1H3/t24-/m0/s1
定義日:2010-05-19
最終更新日:2011-06-04
識別子（ID）:2-{2-[4-(3-{[(11aS)-7-methoxy-5-oxo-2,3,5,10,11,11a-hexahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]oxy}propyl)piperazin-1-yl]ethyl}-1H-benzo[de]isoquinoline-1,3(2H)-dione
HPR
HPR
表記:6-HYDROXY-7,8-DIHYDRO PURINE NUCLEOSIDE
組成式:C10 H14 N4 O5
SMILES:Oc3ncnc1c3NCN1C2OC(C(O)C2O)CO
InChi:InChI=1S/C10H14N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2,4,6-7,10,13,15-17H,1,3H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:9-beta-D-ribofuranosyl-8,9-dihydro-7H-purin-6-ol
MS7
MS7
表記:O-benzyl-N-methyl-L-tyrosinamide
組成式:C17 H20 N2 O2
SMILES:O=C(NC)C(N)Cc2ccc(OCc1ccccc1)cc2
InChi:InChI=1S/C17H20N2O2/c1-19-17(20)16(18)11-13-7-9-15(10-8-13)21-12-14-5-3-2-4-6-14/h2-10,16H,11-12,18H2,1H3,(H,19,20)/t16-/m0/s1
定義日:2010-05-05
最終更新日:2011-06-04
識別子（ID）:O-benzyl-N-methyl-L-tyrosinamide
2S8
2S8
表記:(2S)-8-[(tert-butoxycarbonyl)amino]-2-(1H-indol-3-yl)octanoic acid
組成式:C21 H30 N2 O4
SMILES:O=C(OC(C)(C)C)NCCCCCCC(c2c1ccccc1nc2)C(=O)O
InChi:InChI=1S/C21H30N2O4/c1-21(2,3)27-20(26)22-13-9-5-4-6-11-16(19(24)25)17-14-23-18-12-8-7-10-15(17)18/h7-8,10,12,14,16,23H,4-6,9,11,13H2,1-3H3,(H,22,26)(H,24,25)/t16-/m0/s1
定義日:2008-02-08
最終更新日:2011-06-04
識別子（ID）:(2S)-8-[(tert-butoxycarbonyl)amino]-2-(1H-indol-3-yl)octanoic acid
RXB
RXB
表記:(1S)-2-oxo-1-phenyl-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate
組成式:C19 H14 N2 O6
SMILES:O=C(OC(c1ccccc1)C(=O)Nc2cccc3c2C(=O)C(=O)NC3=O)C
InChi:InChI=1S/C19H14N2O6/c1-10(22)27-16(11-6-3-2-4-7-11)19(26)20-13-9-5-8-12-14(13)15(23)18(25)21-17(12)24/h2-9,16H,1H3,(H,20,26)(H,21,24,25)/t16-/m0/s1
定義日:2008-06-13
最終更新日:2011-06-04
識別子（ID）:(1S)-2-oxo-1-phenyl-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate

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件を2025-07-09に公開中

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