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0WB
0WB
表記:3-{2-[(5-fluoro-2-hydroxyphenyl)amino]-1,3-thiazol-4-yl}benzonitrile
組成式:C16 H10 F N3 O S
SMILES:N#Cc3cccc(c1nc(sc1)Nc2c(O)ccc(F)c2)c3
InChi:InChI=1S/C16H10FN3OS/c17-12-4-5-15(21)13(7-12)19-16-20-14(9-22-16)11-3-1-2-10(6-11)8-18/h1-7,9,21H,(H,19,20)
定義日:2012-07-22
最終更新日:2012-08-03
識別子（ID）:3-{2-[(5-fluoro-2-hydroxyphenyl)amino]-1,3-thiazol-4-yl}benzonitrile
19Z
19Z
表記:2-[(4-hydroxybenzyl)amino]-5-nitrobenzamide
組成式:C14 H13 N3 O4
SMILES:[O-][N+](=O)c2ccc(NCc1ccc(O)cc1)c(C(=O)N)c2
InChi:InChI=1S/C14H13N3O4/c15-14(19)12-7-10(17(20)21)3-6-13(12)16-8-9-1-4-11(18)5-2-9/h1-7,16,18H,8H2,(H2,15,19)
定義日:2011-04-21
最終更新日:2012-08-03
識別子（ID）:2-[(4-hydroxybenzyl)amino]-5-nitrobenzamide
581
581
表記:2-[3-(acetylamino)phenyl]-5-hydroxy-6-oxo-1,6-dihydropyrimidine-4-carboxylic acid
組成式:C13 H11 N3 O5
SMILES:O=C2C(O)=C(N=C(c1cccc(NC(=O)C)c1)N2)C(=O)O
InChi:InChI=1S/C13H11N3O5/c1-6(17)14-8-4-2-3-7(5-8)11-15-9(13(20)21)10(18)12(19)16-11/h2-5,18H,1H3,(H,14,17)(H,20,21)(H,15,16,19)
定義日:2012-03-15
最終更新日:2012-08-03
識別子（ID）:2-[3-(acetylamino)phenyl]-5-hydroxy-6-oxo-1,6-dihydropyrimidine-4-carboxylic acid
3RG
3RG
表記:2-[(carboxymethyl)amino]benzoic acid
組成式:C9 H9 N O4
SMILES:O=C(O)c1ccccc1NCC(=O)O
InChi:InChI=1S/C9H9NO4/c11-8(12)5-10-7-4-2-1-3-6(7)9(13)14/h1-4,10H,5H2,(H,11,12)(H,13,14)
定義日:2011-07-26
最終更新日:2012-08-03
識別子（ID）:2-[(carboxymethyl)amino]benzoic acid
24Z
24Z
表記:4-({4-carbamoyl-2-nitro-5-[(pyridin-3-ylmethyl)amino]phenyl}amino)butanoic acid
組成式:C17 H19 N5 O5
SMILES:O=C(O)CCCNc2cc(NCc1cccnc1)c(C(=O)N)cc2[N+]([O-])=O
InChi:InChI=1S/C17H19N5O5/c18-17(25)12-7-15(22(26)27)14(20-6-2-4-16(23)24)8-13(12)21-10-11-3-1-5-19-9-11/h1,3,5,7-9,20-21H,2,4,6,10H2,(H2,18,25)(H,23,24)
定義日:2011-04-28
最終更新日:2012-08-03
識別子（ID）:4-({4-carbamoyl-2-nitro-5-[(pyridin-3-ylmethyl)amino]phenyl}amino)butanoic acid
924
924
表記:1-[5-(4-aminothieno[3,2-c]pyridin-3-yl)-2,3-dihydro-1H-indol-1-yl]-2-phenylethanone
組成式:C23 H19 N3 O S
SMILES:O=C(N4c3ccc(c1c2c(sc1)ccnc2N)cc3CC4)Cc5ccccc5
InChi:InChI=1S/C23H19N3OS/c24-23-22-18(14-28-20(22)8-10-25-23)16-6-7-19-17(13-16)9-11-26(19)21(27)12-15-4-2-1-3-5-15/h1-8,10,13-14H,9,11-12H2,(H2,24,25)
定義日:2012-07-24
最終更新日:2012-08-03
識別子（ID）:1-[5-(4-aminothieno[3,2-c]pyridin-3-yl)-2,3-dihydro-1H-indol-1-yl]-2-phenylethanone
G85
G85
表記:N-[(benzyloxy)carbonyl]-O-tert-butyl-L-seryl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-L-phenylalaninamide
組成式:C35 H48 N4 O8
SMILES:O=C(OCc1ccccc1)NC(C(=O)NC(C(=O)NC(CC2C(=O)NCC2)CCC(=O)OCC)Cc3ccccc3)COC(C)(C)C
InChi:InChI=1S/C35H48N4O8/c1-5-45-30(40)17-16-27(21-26-18-19-36-31(26)41)37-32(42)28(20-24-12-8-6-9-13-24)38-33(43)29(23-47-35(2,3)4)39-34(44)46-22-25-14-10-7-11-15-25/h6-15,26-29H,5,16-23H2,1-4H3,(H,36,41)(H,37,42)(H,38,43)(H,39,44)/t26-,27+,28-,29-/m0/s1
定義日:2011-07-25
最終更新日:2012-08-03
識別子（ID）:N-[(benzyloxy)carbonyl]-O-tert-butyl-L-seryl-N-[(1R)-4-ethoxy-4-oxo-1-{[(3S)-2-oxopyrrolidin-3-yl]methyl}butyl]-L-phenylalaninamide
G86
G86
表記:N-(tert-butoxycarbonyl)-O-tert-butyl-L-threonyl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-L-phenylalaninamide
組成式:C33 H52 N4 O8
SMILES:O=C(OC(C)(C)C)NC(C(=O)NC(C(=O)NC(CC1C(=O)NCC1)CCC(=O)OCC)Cc2ccccc2)C(OC(C)(C)C)C
InChi:InChI=1S/C33H52N4O8/c1-9-43-26(38)16-15-24(20-23-17-18-34-28(23)39)35-29(40)25(19-22-13-11-10-12-14-22)36-30(41)27(21(2)44-32(3,4)5)37-31(42)45-33(6,7)8/h10-14,21,23-25,27H,9,15-20H2,1-8H3,(H,34,39)(H,35,40)(H,36,41)(H,37,42)/t21-,23+,24-,25+,27+/m1/s1
定義日:2011-07-25
最終更新日:2012-08-03
識別子（ID）:N-(tert-butoxycarbonyl)-O-tert-butyl-L-threonyl-N-[(1R)-4-ethoxy-4-oxo-1-{[(3S)-2-oxopyrrolidin-3-yl]methyl}butyl]-L-phenylalaninamide
F1S
F1S
表記:N-(5-{[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-(tetrahydro-2H-pyran-4-yl)pyridin-2-yl]amino}-2-chloropyridin-3-yl)methanesulfonamide
組成式:C20 H23 Cl N8 O3 S
SMILES:O=S(=O)(Nc1cc(cnc1Cl)Nc3ncc(cc3c2nc(nc(n2)N)C)C4CCOCC4)C
InChi:InChI=1S/C20H23ClN8O3S/c1-11-25-19(28-20(22)26-11)15-7-13(12-3-5-32-6-4-12)9-24-18(15)27-14-8-16(17(21)23-10-14)29-33(2,30)31/h7-10,12,29H,3-6H2,1-2H3,(H,24,27)(H2,22,25,26,28)
定義日:2012-05-24
最終更新日:2012-08-03
識別子（ID）:N-(5-{[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-(tetrahydro-2H-pyran-4-yl)pyridin-2-yl]amino}-2-chloropyridin-3-yl)methanesulfonamide
4RG
4RG
表記:3-(phenoxymethyl)benzoic acid
組成式:C14 H12 O3
SMILES:O=C(O)c1cccc(c1)COc2ccccc2
InChi:InChI=1S/C14H12O3/c15-14(16)12-6-4-5-11(9-12)10-17-13-7-2-1-3-8-13/h1-9H,10H2,(H,15,16)
定義日:2011-07-27
最終更新日:2012-08-03
識別子（ID）:3-(phenoxymethyl)benzoic acid
J19
J19
表記:(2Z,5Z)-2-[(2-chlorophenyl)imino]-5-(4-hydroxy-3-methoxybenzylidene)-1,3-thiazolidin-4-one
組成式:C17 H13 Cl N2 O3 S
SMILES:Clc3ccccc3N=C1/S/C(C(=O)N1)=Cc2ccc(O)c(OC)c2
InChi:InChI=1S/C17H13ClN2O3S/c1-23-14-8-10(6-7-13(14)21)9-15-16(22)20-17(24-15)19-12-5-3-2-4-11(12)18/h2-9,21H,1H3,(H,19,20,22)/b15-9-
定義日:2012-04-27
最終更新日:2012-08-03
識別子（ID）:(2Z,5Z)-2-[(2-chlorophenyl)imino]-5-(4-hydroxy-3-methoxybenzylidene)-1,3-thiazolidin-4-one
JT1
JT1
表記:(2R)-4-(5-cyclopropyl[1,3]thiazolo[4,5-d]pyrimidin-2-yl)-N-[3-fluoro-4-(trifluoromethoxy)benzyl]-1-{[4-(trifluoromethyl)phenyl]sulfonyl}piperazine-2-carboxamide
組成式:C28 H23 F7 N6 O4 S2
SMILES:FC(F)(F)Oc1ccc(cc1F)CNC(=O)C6N(S(=O)(=O)c2ccc(cc2)C(F)(F)F)CCN(c3nc4nc(ncc4s3)C5CC5)C6
InChi:InChI=1S/C28H23F7N6O4S2/c29-19-11-15(1-8-21(19)45-28(33,34)35)12-37-25(42)20-14-40(26-39-24-22(46-26)13-36-23(38-24)16-2-3-16)9-10-41(20)47(43,44)18-6-4-17(5-7-18)27(30,31)32/h1,4-8,11,13,16,20H,2-3,9-10,12,14H2,(H,37,42)/t20-/m1/s1
定義日:2012-04-11
最終更新日:2012-08-03
識別子（ID）:(2R)-4-(5-cyclopropyl[1,3]thiazolo[4,5-d]pyrimidin-2-yl)-N-[3-fluoro-4-(trifluoromethoxy)benzyl]-1-{[4-(trifluoromethyl)phenyl]sulfonyl}piperazine-2-carboxamide
FMR
FMR
表記:FUMARATE
組成式:C4 H2 O4
SMILES:[O-]C(=O)C=CC([O-])=O
InChi:InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/p-2/b2-1+
定義日:1999-11-17
最終更新日:2012-08-01
識別子（ID）:(2E)-but-2-enedioate
UBS
UBS
表記:N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-leucyl-L-valine
組成式:C20 H32 N3 O7 P
SMILES:O=C(O)C(NC(=O)C(NP(=O)(O)CNC(=O)OCc1ccccc1)CC(C)C)C(C)C
InChi:InChI=1S/C20H32N3O7P/c1-13(2)10-16(18(24)22-17(14(3)4)19(25)26)23-31(28,29)12-21-20(27)30-11-15-8-6-5-7-9-15/h5-9,13-14,16-17H,10-12H2,1-4H3,(H,21,27)(H,22,24)(H,25,26)(H2,23,28,29)/t16-,17-/m0/s1
定義日:2011-08-03
最終更新日:2012-07-27
識別子（ID）:N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-leucyl-L-valine
UBT
UBT
表記:N-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-leucylglycine
組成式:C17 H26 N3 O7 P
SMILES:O=C(O)CNC(=O)C(NP(=O)(O)CNC(=O)OCc1ccccc1)CC(C)C
InChi:InChI=1S/C17H26N3O7P/c1-12(2)8-14(16(23)18-9-15(21)22)20-28(25,26)11-19-17(24)27-10-13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3,(H,18,23)(H,19,24)(H,21,22)(H2,20,25,26)/t14-/m0/s1
定義日:2011-08-03
最終更新日:2012-07-27
識別子（ID）:N-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-leucylglycine
UBV
UBV
表記:N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-leucyl-L-isoleucine
組成式:C21 H34 N3 O7 P
SMILES:O=C(O)C(NC(=O)C(NP(=O)(O)CNC(=O)OCc1ccccc1)CC(C)C)C(C)CC
InChi:InChI=1S/C21H34N3O7P/c1-5-15(4)18(20(26)27)23-19(25)17(11-14(2)3)24-32(29,30)13-22-21(28)31-12-16-9-7-6-8-10-16/h6-10,14-15,17-18H,5,11-13H2,1-4H3,(H,22,28)(H,23,25)(H,26,27)(H2,24,29,30)/t15-,17-,18-/m0/s1
定義日:2011-08-03
最終更新日:2012-07-27
識別子（ID）:N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-leucyl-L-isoleucine
UBW
UBW
表記:N-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-leucyl-L-norvaline
組成式:C20 H32 N3 O7 P
SMILES:O=C(O)C(NC(=O)C(NP(=O)(O)CNC(=O)OCc1ccccc1)CC(C)C)CCC
InChi:InChI=1S/C20H32N3O7P/c1-4-8-16(19(25)26)22-18(24)17(11-14(2)3)23-31(28,29)13-21-20(27)30-12-15-9-6-5-7-10-15/h5-7,9-10,14,16-17H,4,8,11-13H2,1-3H3,(H,21,27)(H,22,24)(H,25,26)(H2,23,28,29)/t16-,17-/m0/s1
定義日:2011-08-03
最終更新日:2012-07-27
識別子（ID）:N-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-leucyl-L-norvaline
UBX
UBX
表記:N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-N-methyl-L-leucinamide
組成式:C16 H26 N3 O5 P
SMILES:O=C(NC)C(NP(=O)(O)CNC(=O)OCc1ccccc1)CC(C)C
InChi:InChI=1S/C16H26N3O5P/c1-12(2)9-14(15(20)17-3)19-25(22,23)11-18-16(21)24-10-13-7-5-4-6-8-13/h4-8,12,14H,9-11H2,1-3H3,(H,17,20)(H,18,21)(H2,19,22,23)/t14-/m0/s1
定義日:2011-08-03
最終更新日:2012-07-27
識別子（ID）:N~2~-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-N-methyl-L-leucinamide
UBY
UBY
表記:N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-leucyl-L-alanine
組成式:C18 H28 N3 O7 P
SMILES:O=C(O)C(NC(=O)C(NP(=O)(O)CNC(=O)OCc1ccccc1)CC(C)C)C
InChi:InChI=1S/C18H28N3O7P/c1-12(2)9-15(16(22)20-13(3)17(23)24)21-29(26,27)11-19-18(25)28-10-14-7-5-4-6-8-14/h4-8,12-13,15H,9-11H2,1-3H3,(H,19,25)(H,20,22)(H,23,24)(H2,21,26,27)/t13-,15-/m0/s1
定義日:2011-08-03
最終更新日:2012-07-27
識別子（ID）:N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-leucyl-L-alanine
UBZ
UBZ
表記:(2S)-2-({N-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-leucyl}amino)butanoic acid
組成式:C19 H30 N3 O7 P
SMILES:O=C(O)C(NC(=O)C(NP(=O)(O)CNC(=O)OCc1ccccc1)CC(C)C)CC
InChi:InChI=1S/C19H30N3O7P/c1-4-15(18(24)25)21-17(23)16(10-13(2)3)22-30(27,28)12-20-19(26)29-11-14-8-6-5-7-9-14/h5-9,13,15-16H,4,10-12H2,1-3H3,(H,20,26)(H,21,23)(H,24,25)(H2,22,27,28)/t15-,16-/m0/s1
定義日:2011-08-03
最終更新日:2012-07-27
識別子（ID）:(2S)-2-({N-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-leucyl}amino)butanoic acid
QAB
QAB
表記:2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
組成式:C9 H11 N O2 S
SMILES:O=C(O)c1c2c(sc1N)CCCC2
InChi:InChI=1S/C9H11NO2S/c10-8-7(9(11)12)5-3-1-2-4-6(5)13-8/h1-4,10H2,(H,11,12)
定義日:2011-08-22
最終更新日:2012-07-27
識別子（ID）:2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
0JW
0JW
表記:(2E)-2-[(R)-amino(hydroxy)methyl]-3-(3,4-dihydroxyphenyl)prop-2-enenitrile
組成式:C10 H10 N2 O3
SMILES:N#C/C(=Cc1cc(O)c(O)cc1)C(O)N
InChi:InChI=1S/C10H10N2O3/c11-5-7(10(12)15)3-6-1-2-8(13)9(14)4-6/h1-4,10,13-15H,12H2/b7-3+/t10-/m1/s1
定義日:2012-01-27
最終更新日:2012-07-27
識別子（ID）:(2E)-2-[(R)-amino(hydroxy)methyl]-3-(3,4-dihydroxyphenyl)prop-2-enenitrile
0KJ
0KJ
表記:[(2S)-5-oxopyrrolidin-2-yl]methyl [(2S,3R)-4-{(1,3-benzothiazol-6-ylsulfonyl)[(2S)-2-methylbutyl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate
組成式:C28 H36 N4 O6 S2
SMILES:O=C1NC(CC1)COC(=O)NC(Cc2ccccc2)C(O)CN(CC(C)CC)S(=O)(=O)c3ccc4ncsc4c3
InChi:InChI=1S/C28H36N4O6S2/c1-3-19(2)15-32(40(36,37)22-10-11-23-26(14-22)39-18-29-23)16-25(33)24(13-20-7-5-4-6-8-20)31-28(35)38-17-21-9-12-27(34)30-21/h4-8,10-11,14,18-19,21,24-25,33H,3,9,12-13,15-17H2,1-2H3,(H,30,34)(H,31,35)/t19-,21-,24-,25+/m0/s1
定義日:2012-02-03
最終更新日:2012-07-27
識別子（ID）:[(2S)-5-oxopyrrolidin-2-yl]methyl [(2S,3R)-4-{(1,3-benzothiazol-6-ylsulfonyl)[(2S)-2-methylbutyl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate
854
854
表記:ethyl (2S)-1-(benzylsulfonyl)piperidine-2-carboxylate
組成式:C15 H21 N O4 S
SMILES:O=S(=O)(N1C(C(=O)OCC)CCCC1)Cc2ccccc2
InChi:InChI=1S/C15H21NO4S/c1-2-20-15(17)14-10-6-7-11-16(14)21(18,19)12-13-8-4-3-5-9-13/h3-5,8-9,14H,2,6-7,10-12H2,1H3/t14-/m0/s1
定義日:2012-06-20
最終更新日:2012-07-27
識別子（ID）:ethyl (2S)-1-(benzylsulfonyl)piperidine-2-carboxylate
861
861
表記:3-(3,4,5-trimethoxyphenyl)propyl (2S)-1-(benzylsulfonyl)piperidine-2-carboxylate
組成式:C25 H33 N O7 S
SMILES:O=S(=O)(N2C(C(=O)OCCCc1cc(OC)c(OC)c(OC)c1)CCCC2)Cc3ccccc3
InChi:InChI=1S/C25H33NO7S/c1-30-22-16-20(17-23(31-2)24(22)32-3)12-9-15-33-25(27)21-13-7-8-14-26(21)34(28,29)18-19-10-5-4-6-11-19/h4-6,10-11,16-17,21H,7-9,12-15,18H2,1-3H3/t21-/m0/s1
定義日:2012-07-19
最終更新日:2012-07-27
識別子（ID）:3-(3,4,5-trimethoxyphenyl)propyl (2S)-1-(benzylsulfonyl)piperidine-2-carboxylate

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