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MM3
MM3
表記:N-HYDROXY-4-[(4-METHOXYLPHENYL)SULFONYL]-2,2-DIMETHYL-HEXAHYDRO-1,4-THIAZEPINE-3(S)-CARBOXAMIDE
組成式:C15 H22 N2 O5 S2
SMILES:O=S(=O)(N1C(C(=O)NO)C(SCCC1)(C)C)c2ccc(OC)cc2
InChi:InChI=1S/C15H22N2O5S2/c1-15(2)13(14(18)16-19)17(9-4-10-23-15)24(20,21)12-7-5-11(22-3)6-8-12/h5-8,13,19H,4,9-10H2,1-3H3,(H,16,18)/t13-/m1/s1
定義日:1999-10-11
最終更新日:2011-06-04
識別子（ID）:(3R)-N-hydroxy-4-[(4-methoxyphenyl)sulfonyl]-2,2-dimethyl-1,4-thiazepane-3-carboxamide
MMM
MMM
表記:(S,E)-3-HYDROXY-2-((3-HYDROXY-2-METHYL-5-(PHOSPHONOOXYMETHYL)PYRIDIN-4-YL)METHYLENEAMINO)-2-METHYLPROPANOIC ACID
組成式:C12 H17 N2 O8 P
SMILES:O=C(O)C(/N=C/c1c(cnc(c1O)C)COP(=O)(O)O)(C)CO
InChi:InChI=1S/C12H17N2O8P/c1-7-10(16)9(4-14-12(2,6-15)11(17)18)8(3-13-7)5-22-23(19,20)21/h3-4,15-16H,5-6H2,1-2H3,(H,17,18)(H2,19,20,21)/b14-4+/t12-/m0/s1
定義日:2007-07-25
最終更新日:2011-06-04
識別子（ID）:(E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-2-methyl-L-serine
MMP
MMP
表記:N-METHYLMESOPORPHYRIN
組成式:C35 H40 N4 O4
SMILES:O=C(O)CCc3c(c4cc1nc(C(=C1CC)C)cc5n(c(cc2nc(C(=C2C)CCC(=O)O)cc3n4)c(c5CC)C)C)C
InChi:InChI=1S/C35H40N4O4/c1-8-22-18(3)28-17-33-23(9-2)21(6)32(39(33)7)16-27-20(5)25(11-13-35(42)43)31(38-27)15-30-24(10-12-34(40)41)19(4)26(36-30)14-29(22)37-28/h14-17,36H,8-13H2,1-7H3,(H,40,41)(H,42,43)/b26-14-,27-16-,28-17-,29-14-,30-15-,31-15-,32-16-,33-17-
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:3,3'-(8,13-diethyl-3,7,12,17,22-pentamethylporphyrin-2,18-diyl)dipropanoic acid
AYA
AYA
表記:N-ACETYLALANINE
組成式:C5 H9 N O3
SMILES:O=C(NC(C(=O)O)C)C
InChi:InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:N-acetyl-L-alanine
AZL
AZL
表記:1-ETHOXYCARBONYL-D-PHE-PRO-2(4-AMINOBUTYL)HYDRAZINE
組成式:C21 H33 N5 O4
SMILES:O=C(NNCCCCN)C2N(C(=O)C(NC(=O)OCC)Cc1ccccc1)CCC2
InChi:InChI=1S/C21H33N5O4/c1-2-30-21(29)24-17(15-16-9-4-3-5-10-16)20(28)26-14-8-11-18(26)19(27)25-23-13-7-6-12-22/h3-5,9-10,17-18,23H,2,6-8,11-15,22H2,1H3,(H,24,29)(H,25,27)/t17-,18+/m1/s1
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:ethyl {(2R)-1-[(2S)-2-{[2-(4-aminobutyl)hydrazinyl]carbonyl}pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl}carbamate (non-preferred name)
AZP
AZP
表記:(5S,8S,14R)-ETHYL 11-(3-AMINO-3-OXOPROPYL)-8-BENZYL-14-HYDROXY-5-ISOBUTYL-3,6,9,12-TETRAOXO-1-PHENYL-2-OXA-4,7,10,11-TETRAAZAPENTADECAN-15-OATE
組成式:C32 H43 N5 O9
SMILES:O=C(OCC)C(O)CC(=O)N(NC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)CC(C)C)Cc2ccccc2)CCC(=O)N
InChi:InChI=1S/C32H43N5O9/c1-4-45-31(43)26(38)19-28(40)37(16-15-27(33)39)36-30(42)25(18-22-11-7-5-8-12-22)34-29(41)24(17-21(2)3)35-32(44)46-20-23-13-9-6-10-14-23/h5-14,21,24-26,38H,4,15-20H2,1-3H3,(H2,33,39)(H,34,41)(H,35,44)(H,36,42)/t24-,25-,26-/m0/s1
定義日:2005-07-25
最終更新日:2011-06-04
識別子（ID）:ethyl (5S,8S,14S)-11-(3-amino-3-oxopropyl)-8-benzyl-14-hydroxy-5-(2-methylpropyl)-3,6,9,12-tetraoxo-1-phenyl-2-oxa-4,7,10,11-tetraazapentadecan-15-oate (non-preferred name)
AZX
AZX
表記:4-[(3-CHLORO-4-{[(2R)-3,3,3-TRIFLUORO-2-HYDROXY-2-METHYLPROPANOYL]AMINO}PHENYL)SULFONYL]-N,N-DIMETHYLBENZAMIDE
組成式:C19 H18 Cl F3 N2 O5 S
SMILES:Clc1cc(ccc1NC(=O)C(O)(C)C(F)(F)F)S(=O)(=O)c2ccc(C(=O)N(C)C)cc2
InChi:InChI=1S/C19H18ClF3N2O5S/c1-18(28,19(21,22)23)17(27)24-15-9-8-13(10-14(15)20)31(29,30)12-6-4-11(5-7-12)16(26)25(2)3/h4-10,28H,1-3H3,(H,24,27)/t18-/m1/s1
定義日:2007-06-12
最終更新日:2011-06-04
識別子（ID）:4-[(3-chloro-4-{[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino}phenyl)sulfonyl]-N,N-dimethylbenzamide
AZY
AZY
表記:3-AZIDO-L-TYROSINE
組成式:C9 H10 N4 O3
SMILES:O=C(O)C(N)Cc1ccc(O)c(N=[N+]=[N-])c1
InChi:InChI=1S/C9H10N4O3/c10-6(9(15)16)3-5-1-2-8(14)7(4-5)12-13-11/h1-2,4,6,14H,3,10H2,(H,15,16)/t6-/m0/s1
定義日:2007-07-11
最終更新日:2011-06-04
識別子（ID）:3-azido-L-tyrosine
B34
B34
表記:(5S)-1-benzyl-3-(1,1-dioxido-1,2-benzisothiazol-3-yl)-4-hydroxy-5-(1-methylethyl)-1,5-dihydro-2H-pyrrol-2-one
組成式:C21 H20 N2 O4 S
SMILES:O=C4N(Cc1ccccc1)C(C(O)=C4C3=NS(=O)(=O)c2ccccc23)C(C)C
InChi:InChI=1S/C21H20N2O4S/c1-13(2)19-20(24)17(21(25)23(19)12-14-8-4-3-5-9-14)18-15-10-6-7-11-16(15)28(26,27)22-18/h3-11,13,19,24H,12H2,1-2H3/t19-/m0/s1
定義日:2008-05-11
最終更新日:2011-06-04
識別子（ID）:(5S)-1-benzyl-3-(1,1-dioxido-1,2-benzisothiazol-3-yl)-4-hydroxy-5-(1-methylethyl)-1,5-dihydro-2H-pyrrol-2-one
B3P
B3P
表記:2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL
組成式:C11 H26 N2 O6
SMILES:OCC(NCCCNC(CO)(CO)CO)(CO)CO
InChi:InChI=1S/C11H26N2O6/c14-4-10(5-15,6-16)12-2-1-3-13-11(7-17,8-18)9-19/h12-19H,1-9H2
定義日:1999-10-15
最終更新日:2011-06-04
識別子（ID）:2,2'-(propane-1,3-diyldiimino)bis[2-(hydroxymethyl)propane-1,3-diol]
B45
B45
表記:5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-[1-(1-methylethyl)piperidin-4-yl]-3,4-dihydroquinazolin-2(1H)-one
組成式:C28 H27 Cl3 F N3 O
SMILES:Fc1ccc(c(Cl)c1)c2cc(cc4c2CNC(=O)N4c3c(Cl)cccc3Cl)C5CCN(C(C)C)CC5
InChi:InChI=1S/C28H27Cl3FN3O/c1-16(2)34-10-8-17(9-11-34)18-12-21(20-7-6-19(32)14-25(20)31)22-15-33-28(36)35(26(22)13-18)27-23(29)4-3-5-24(27)30/h3-7,12-14,16-17H,8-11,15H2,1-2H3,(H,33,36)
定義日:2009-02-25
最終更新日:2011-06-04
識別子（ID）:5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-[1-(1-methylethyl)piperidin-4-yl]-3,4-dihydroquinazolin-2(1H)-one
B52
B52
表記:(2R)-2-(7-amino-1-methyl-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)propanoic acid
組成式:C10 H11 N5 O4
SMILES:O=C(O)C(C1=NN(C=2N=C(NC(=O)C=2C1=O)N)C)C
InChi:InChI=1S/C10H11N5O4/c1-3(9(18)19)5-6(16)4-7(15(2)14-5)12-10(11)13-8(4)17/h3H,1-2H3,(H,18,19)(H3,11,12,13,17)/t3-/m1/s1
定義日:2009-04-24
最終更新日:2011-06-04
識別子（ID）:(2R)-2-(7-amino-1-methyl-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)propanoic acid
B5R
B5R
表記:(2S)-3-(4-chloro-3-fluorophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
組成式:C18 H13 Cl F4 N2 O3
SMILES:Fc2cc(OCC(O)(C(=O)Nc1cc(c(C#N)cc1)C(F)(F)F)C)ccc2Cl
InChi:InChI=1S/C18H13ClF4N2O3/c1-17(27,9-28-12-4-5-14(19)15(20)7-12)16(26)25-11-3-2-10(8-24)13(6-11)18(21,22)23/h2-7,27H,9H2,1H3,(H,25,26)/t17-/m0/s1
定義日:2007-11-28
最終更新日:2011-06-04
識別子（ID）:(2S)-3-(4-chloro-3-fluorophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
505
505
表記:(2R)-1-(2,6-dimethylphenoxy)propan-2-amine
組成式:C11 H17 N O
SMILES:O(c1c(cccc1C)C)CC(N)C
InChi:InChI=1S/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3/t10-/m1/s1
定義日:2007-12-05
最終更新日:2011-06-04
識別子（ID）:(2R)-1-(2,6-dimethylphenoxy)propan-2-amine
B67
B67
表記:(2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-(pentafluorophenoxy)propanamide
組成式:C17 H10 F8 N2 O5
SMILES:[O-][N+](=O)c1ccc(cc1C(F)(F)F)NC(=O)C(O)(COc2c(F)c(F)c(F)c(F)c2F)C
InChi:InChI=1S/C17H10F8N2O5/c1-16(29,5-32-14-12(21)10(19)9(18)11(20)13(14)22)15(28)26-6-2-3-8(27(30)31)7(4-6)17(23,24)25/h2-4,29H,5H2,1H3,(H,26,28)/t16-/m0/s1
定義日:2007-11-28
最終更新日:2011-06-04
識別子（ID）:(2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-(pentafluorophenoxy)propanamide
B68
B68
表記:(2S)-3-[4-(acetylamino)phenoxy]-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
組成式:C19 H18 F3 N3 O6
SMILES:FC(F)(F)c1cc(ccc1[N+]([O-])=O)NC(=O)C(O)(COc2ccc(cc2)NC(=O)C)C
InChi:InChI=1S/C19H18F3N3O6/c1-11(26)23-12-3-6-14(7-4-12)31-10-18(2,28)17(27)24-13-5-8-16(25(29)30)15(9-13)19(20,21)22/h3-9,28H,10H2,1-2H3,(H,23,26)(H,24,27)/t18-/m0/s1
定義日:2007-11-29
最終更新日:2011-06-04
識別子（ID）:(2S)-3-[4-(acetylamino)phenoxy]-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
516
516
表記:N-{(1S)-1-cyclohexyl-2-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl}-N~2~-methyl-L-alaninamide
組成式:C29 H36 N4 O2 S
SMILES:O=C(NC(C(=O)N1CCCC1c2nc(cs2)c4c3ccccc3ccc4)C5CCCCC5)C(NC)C
InChi:InChI=1S/C29H36N4O2S/c1-19(30-2)27(34)32-26(21-11-4-3-5-12-21)29(35)33-17-9-16-25(33)28-31-24(18-36-28)23-15-8-13-20-10-6-7-14-22(20)23/h6-8,10,13-15,18-19,21,25-26,30H,3-5,9,11-12,16-17H2,1-2H3,(H,32,34)/t19-,25-,26-/m0/s1
定義日:2009-04-15
最終更新日:2011-06-04
識別子（ID）:N-{(1S)-1-cyclohexyl-2-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl}-N~2~-methyl-L-alaninamide
B72
B72
表記:{4-[4-hydroxy-3-(1-methylethyl)benzyl]-3,5-dimethylphenoxy}acetic acid
組成式:C20 H24 O4
SMILES:CC(C)c1cc(Cc2c(C)cc(OCC(O)=O)cc2C)ccc1O
InChi:InChI=1S/C20H24O4/c1-12(2)17-9-15(5-6-19(17)21)10-18-13(3)7-16(8-14(18)4)24-11-20(22)23/h5-9,12,21H,10-11H2,1-4H3,(H,22,23)
定義日:2009-06-25
最終更新日:2011-06-04
識別子（ID）:2-[4-[(4-hydroxy-3-propan-2-yl-phenyl)methyl]-3,5-dimethyl-phenoxy]ethanoic acid
51U
51U
表記:D-phenylalanyl-N-(3-methylbenzyl)-L-prolinamide
組成式:C22 H27 N3 O2
SMILES:O=C(NCc1cccc(c1)C)C3N(C(=O)C(N)Cc2ccccc2)CCC3
InChi:InChI=1S/C22H27N3O2/c1-16-7-5-10-18(13-16)15-24-21(26)20-11-6-12-25(20)22(27)19(23)14-17-8-3-2-4-9-17/h2-5,7-10,13,19-20H,6,11-12,14-15,23H2,1H3,(H,24,26)/t19-,20+/m1/s1
定義日:2007-12-18
最終更新日:2011-06-04
識別子（ID）:D-phenylalanyl-N-(3-methylbenzyl)-L-prolinamide
B7N
B7N
表記:(1R)-2-{[(S)-hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}-1-[(octadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate
組成式:C45 H85 O13 P
SMILES:O=C(OCC(OC(=O)CCCCCCCC=C/CCCCCCCC)COP(=O)(OC1C(O)C(O)C(O)C(O)C1O)O)CCCCCCCCCCCCCCCCC
InChi:InChI=1S/C45H85O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,37,40-45,48-52H,3-17,19,21-36H2,1-2H3,(H,53,54)/b20-18-/t37-,40-,41-,42+,43-,44-,45-/m1/s1
定義日:2007-11-16
最終更新日:2011-06-04
識別子（ID）:(1R)-2-{[(S)-hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}-1-[(octadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate
528
528
表記:(2S)-2-[3-(AMINOMETHYL)PHENYL]-3-{(R)-HYDROXY[(1R)-2-METHYL-1-{[(3-PHENYLPROPYL)SULFONYL]AMINO}PROPYL]PHOSPHORYL}PROPANOIC ACID
組成式:C23 H33 N2 O6 P S
SMILES:O=S(=O)(NC(C(C)C)P(=O)(O)CC(c1cccc(c1)CN)C(=O)O)CCCc2ccccc2
InChi:InChI=1S/C23H33N2O6PS/c1-17(2)22(25-33(30,31)13-7-11-18-8-4-3-5-9-18)32(28,29)16-21(23(26)27)20-12-6-10-19(14-20)15-24/h3-6,8-10,12,14,17,21-22,25H,7,11,13,15-16,24H2,1-2H3,(H,26,27)(H,28,29)/t21-,22+/m0/s1
定義日:2007-04-20
最終更新日:2011-06-04
識別子（ID）:(2S)-2-[3-(aminomethyl)phenyl]-3-{(R)-hydroxy[(1R)-2-methyl-1-{[(3-phenylpropyl)sulfonyl]amino}propyl]phosphoryl}propanoic acid
B84
B84
表記:(2R)-3-cyclopentyl-N-(5-methoxy[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-{4-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}propanamide
組成式:C26 H33 N5 O4 S2
SMILES:O=S(=O)(N1CCN(C)CC1)c2ccc(cc2)C(C(=O)Nc3nc4ccc(nc4s3)OC)CC5CCCC5
InChi:InChI=1S/C26H33N5O4S2/c1-30-13-15-31(16-14-30)37(33,34)20-9-7-19(8-10-20)21(17-18-5-3-4-6-18)24(32)29-26-27-22-11-12-23(35-2)28-25(22)36-26/h7-12,18,21H,3-6,13-17H2,1-2H3,(H,27,29,32)/t21-/m1/s1
定義日:2009-08-14
最終更新日:2011-06-04
識別子（ID）:(2R)-3-cyclopentyl-N-(5-methoxy[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-{4-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}propanamide
533
533
表記:6-(2,4-difluorophenoxy)-8-methyl-2-{[(1R)-1-methyl-2-(2H-tetrazol-2-yl)ethyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one
組成式:C18 H16 F2 N8 O2
SMILES:Fc4ccc(OC=2C(=O)N(c1nc(ncc1C=2)NC(Cn3ncnn3)C)C)c(F)c4
InChi:InChI=1S/C18H16F2N8O2/c1-10(8-28-23-9-22-26-28)24-18-21-7-11-5-15(17(29)27(2)16(11)25-18)30-14-4-3-12(19)6-13(14)20/h3-7,9-10H,8H2,1-2H3,(H,21,24,25)/t10-/m1/s1
定義日:2008-12-31
最終更新日:2011-06-04
識別子（ID）:6-(2,4-difluorophenoxy)-8-methyl-2-{[(1R)-1-methyl-2-(2H-tetrazol-2-yl)ethyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one
B99
B99
表記:(2S)-1-{[6-furan-3-yl-5-(3-methyl-2H-indazol-5-yl)pyridin-3-yl]oxy}-3-(1H-indol-3-yl)propan-2-amine
組成式:C28 H25 N5 O2
SMILES:Cc1[nH]nc2ccc(cc12)c3cc(OC[CH](N)Cc4c[nH]c5ccccc45)cnc3c6cocc6
InChi:InChI=1S/C28H25N5O2/c1-17-24-11-18(6-7-27(24)33-32-17)25-12-22(14-31-28(25)19-8-9-34-15-19)35-16-21(29)10-20-13-30-26-5-3-2-4-23(20)26/h2-9,11-15,21,30H,10,16,29H2,1H3,(H,32,33)/t21-/m0/s1
定義日:2009-11-10
最終更新日:2011-06-04
識別子（ID）:(2S)-1-[6-furan-3-yl-5-(3-methyl-2H-indazol-5-yl)pyridin-3-yl]oxy-3-(1H-indol-3-yl)propan-2-amine
53N
53N
表記:3-[5-(3-nitrophenyl)thiophen-2-yl]propanoic acid
組成式:C13 H11 N O4 S
SMILES:O=C(O)CCc1sc(cc1)c2cccc([N+]([O-])=O)c2
InChi:InChI=1S/C13H11NO4S/c15-13(16)7-5-11-4-6-12(19-11)9-2-1-3-10(8-9)14(17)18/h1-4,6,8H,5,7H2,(H,15,16)
定義日:2008-07-03
最終更新日:2011-06-04
識別子（ID）:3-[5-(3-nitrophenyl)thiophen-2-yl]propanoic acid

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