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C9V
C9V
表記:[(2R,5R,11R,14S,24E)-14-[(acetyloxy)methyl]-8-{[5-(3,5-dimethyl-1H-pyrrol-2-yl-kappaN)-5-(3,5-dimethyl-2H-pyrrol-2-ylidene-kappaN)pentanoyl]oxy}-5,11-dihydroxy-2-{[(9E)-octadec-9-enoyl]oxy}-5,11,16-trioxo-4,6,10,12,15-pentaoxa-5lambda~5~,11lambda~5~-diphosphatritriacont-24-en-1-yl (9E)-octadec-9-enoatato](difluoro)boron
組成式:C82 H139 B F2 N2 O18 P2
SMILES:C1(=CC(=[N+]3C1=C(CCCC(OC(COP(OCC(OC(=O)CCCCCCC[C@H]=[C@H]CCCCCCCC)COC(C)=O)(=O)O)COP(O)(OCC(COC(CCCCCCC[C@H]=[C@H]CCCCCCCC)=O)OC(CCCCCCC[C@H]=[C@H]CCCCCCCC)=O)=O)=O)c2c(C)cc(n2[B-]3(F)F)C)C)C
InChi:InChI=1S/C82H139BF2N2O18P2/c1-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-56-77(89)98-63-74(104-79(91)58-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-3)65-100-107(95,96)102-67-75(105-80(92)59-54-55-76-81-68(4)60-70(6)86(81)83(84,85)87-71(7)61-69(5)82(76)87)66-101-106(93,94)99-64-73(62-97-72(8)88)103-78(90)57-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-2/h30-35,60-61,73-75H,9-29,36-59,62-67H2,1-8H3,(H,93,94)(H,95,96)/b33-30+,34-31+,35-32+/t73-,74+,75+/m0/s1
定義日:2017-09-20
最終更新日:2018-03-02
公開日:2018-03-07
識別子（ID）:[(2R,5R,11R,14S,24E)-14-[(acetyloxy)methyl]-8-{[5-(3,5-dimethyl-1H-pyrrol-2-yl-kappaN)-5-(3,5-dimethyl-2H-pyrrol-2-ylidene-kappaN)pentanoyl]oxy}-5,11-dihydroxy-2-{[(9E)-octadec-9-enoyl]oxy}-5,11,16-trioxo-4,6,10,12,15-pentaoxa-5lambda~5~,11lambda~5~-diphosphatritriacont-24-en-1-yl (9E)-octadec-9-enoatato](difluoro)boron
9VK
9VK
表記:(2~{S})-2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-pyridin-2-yl-thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid
組成式:C24 H31 N O3 S
SMILES:Cc1sc(c2ccccn2)c(C3=CCC(C)(C)CC3)c1[CH](OC(C)(C)C)C(O)=O
InChi:InChI=1S/C24H31NO3S/c1-15-18(20(22(26)27)28-23(2,3)4)19(16-10-12-24(5,6)13-11-16)21(29-15)17-9-7-8-14-25-17/h7-10,14,20H,11-13H2,1-6H3,(H,26,27)/t20-/m0/s1
定義日:2017-07-18
最終更新日:2018-03-02
公開日:2018-03-07
識別子（ID）:(2~{S})-2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-pyridin-2-yl-thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid
9VN
9VN
表記:(2~{S})-2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-pyridin-4-yl-thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid
組成式:C24 H31 N O3 S
SMILES:Cc1sc(c2ccncc2)c(C3=CCC(C)(C)CC3)c1[CH](OC(C)(C)C)C(O)=O
InChi:InChI=1S/C24H31NO3S/c1-15-18(20(22(26)27)28-23(2,3)4)19(16-7-11-24(5,6)12-8-16)21(29-15)17-9-13-25-14-10-17/h7,9-10,13-14,20H,8,11-12H2,1-6H3,(H,26,27)/t20-/m0/s1
定義日:2017-07-18
最終更新日:2018-03-02
公開日:2018-03-07
識別子（ID）:(2~{S})-2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-pyridin-4-yl-thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid
D0W
D0W
表記:Sampatrilat-Asp
組成式:C25 H33 N3 O10
SMILES:CC(=O)N[CH](CC(O)=O)C(=O)NC[CH](CC1(CCCC1)C(=O)N[CH](Cc2ccc(O)cc2)C(O)=O)C(O)=O
InChi:InChI=1S/C25H33N3O10/c1-14(29)27-18(11-20(31)32)21(33)26-13-16(22(34)35)12-25(8-2-3-9-25)24(38)28-19(23(36)37)10-15-4-6-17(30)7-5-15/h4-7,16,18-19,30H,2-3,8-13H2,1H3,(H,26,33)(H,27,29)(H,28,38)(H,31,32)(H,34,35)(H,36,37)/t16-,18-,19-/m0/s1
定義日:2017-12-15
最終更新日:2018-03-02
公開日:2018-03-07
識別子（ID）:(3~{S})-3-acetamido-4-[[(2~{S})-2-[[1-[[(2~{S})-3-(4-hydroxyphenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]carbamoyl]cyclopentyl]methyl]-3-oxidanyl-3-oxidanylidene-propyl]amino]-4-oxidanylidene-butanoic acid
D0Z
D0Z
表記:Sampatrilat
組成式:C26 H40 N4 O9 S
SMILES:C[S](=O)(=O)N[CH](CCCCN)C(=O)NC[CH](CC1(CCCC1)C(=O)N[CH](Cc2ccc(O)cc2)C(O)=O)C(O)=O
InChi:InChI=1S/C26H40N4O9S/c1-40(38,39)30-20(6-2-5-13-27)22(32)28-16-18(23(33)34)15-26(11-3-4-12-26)25(37)29-21(24(35)36)14-17-7-9-19(31)10-8-17/h7-10,18,20-21,30-31H,2-6,11-16,27H2,1H3,(H,28,32)(H,29,37)(H,33,34)(H,35,36)/t18-,20-,21-/m0/s1
定義日:2017-12-15
最終更新日:2018-03-02
公開日:2018-03-07
識別子（ID）:(2~{S})-2-[[[(2~{S})-6-azanyl-2-(methylsulfonylamino)hexanoyl]amino]methyl]-3-[1-[[(2~{S})-3-(4-hydroxyphenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]carbamoyl]cyclopentyl]propanoic acid
EZG
EZG
表記:N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-L-histidinamide
組成式:C15 H19 N5 O5
SMILES:c2(CC(N)C(NC(C(c1ccc([N+]([O-])=O)cc1)O)CO)=O)ncnc2
InChi:InChI=1S/C15H19N5O5/c16-12(5-10-6-17-8-18-10)15(23)19-13(7-21)14(22)9-1-3-11(4-2-9)20(24)25/h1-4,6,8,12-14,21-22H,5,7,16H2,(H,17,18)(H,19,23)/t12-,13+,14+/m0/s1
定義日:2018-02-16
最終更新日:2018-03-02
公開日:2018-03-07
識別子（ID）:N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-L-histidinamide
EZM
EZM
表記:N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-L-lysinamide
組成式:C15 H24 N4 O5
SMILES:c1cc([N+]([O-])=O)ccc1C(O)C(NC(C(N)CCCCN)=O)CO
InChi:InChI=1S/C15H24N4O5/c16-8-2-1-3-12(17)15(22)18-13(9-20)14(21)10-4-6-11(7-5-10)19(23)24/h4-7,12-14,20-21H,1-3,8-9,16-17H2,(H,18,22)/t12-,13+,14+/m0/s1
定義日:2018-02-16
最終更新日:2018-03-02
公開日:2018-03-07
識別子（ID）:N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-L-lysinamide
EZP
EZP
表記:N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-D-histidinamide
組成式:C15 H19 N5 O5
SMILES:c1cc(N(=O)=O)ccc1C(O)C(NC(C(Cc2cncn2)N)=O)CO
InChi:InChI=1S/C15H19N5O5/c16-12(5-10-6-17-8-18-10)15(23)19-13(7-21)14(22)9-1-3-11(4-2-9)20(24)25/h1-4,6,8,12-14,21-22H,5,7,16H2,(H,17,18)(H,19,23)/t12-,13-,14-/m1/s1
定義日:2018-02-16
最終更新日:2018-03-02
公開日:2018-03-07
識別子（ID）:N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-D-histidinamide
F57
F57
表記:(2R)-1-(decanoyloxy)-3-(phosphonooxy)propan-2-yl octadecanoate
組成式:C31 H61 O8 P
SMILES:CCCCCCCCCCCCCCCCCC(=O)OC(COP(=O)(O)O)COC(=O)CCCCCCCCC
InChi:InChI=1S/C31H61O8P/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-24-26-31(33)39-29(28-38-40(34,35)36)27-37-30(32)25-23-21-19-10-8-6-4-2/h29H,3-28H2,1-2H3,(H2,34,35,36)/t29-/m1/s1
定義日:2018-03-01
最終更新日:2018-03-02
公開日:2018-03-07
識別子（ID）:(2R)-1-(decanoyloxy)-3-(phosphonooxy)propan-2-yl octadecanoate
8O5
8O5
表記:(2~{R},3~{S})-3-[[(2~{S})-3-cyclopropyl-2-[[(~{E})-3-phenylprop-2-enoyl]amino]propanoyl]amino]-2-oxidanyl-4-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-~{N}-(phenylmethyl)butanamide
組成式:C30 H36 N4 O5
SMILES:O[CH]([CH](C[CH]1CCNC1=O)NC(=O)[CH](CC2CC2)NC(=O)C=Cc3ccccc3)C(=O)NCc4ccccc4
InChi:InChI=1S/C30H36N4O5/c35-26(14-13-20-7-3-1-4-8-20)33-25(17-21-11-12-21)29(38)34-24(18-23-15-16-31-28(23)37)27(36)30(39)32-19-22-9-5-2-6-10-22/h1-10,13-14,21,23-25,27,36H,11-12,15-19H2,(H,31,37)(H,32,39)(H,33,35)(H,34,38)/b14-13+/t23-,24-,25-,27+/m0/s1
定義日:2017-02-14
最終更新日:2018-03-02
公開日:2018-03-07
識別子（ID）:(2~{R},3~{S})-3-[[(2~{S})-3-cyclopropyl-2-[[(~{E})-3-phenylprop-2-enoyl]amino]propanoyl]amino]-2-oxidanyl-4-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-~{N}-(phenylmethyl)butanamide
BJQ
BJQ
表記:[(2~{S})-1-methoxy-1-oxidanylidene-3-phenyl-propan-2-yl]azanium
組成式:C10 H14 N O2
SMILES:COC(=O)[CH]([NH3+])Cc1ccccc1
InChi:InChI=1S/C10H13NO2/c1-13-10(12)9(11)7-8-5-3-2-4-6-8/h2-6,9H,7,11H2,1H3/p+1/t9-/m0/s1
定義日:2017-10-06
最終更新日:2018-02-23
公開日:2018-02-28
識別子（ID）:[(2~{S})-1-methoxy-1-oxidanylidene-3-phenyl-propan-2-yl]azanium
FI8
FI8
表記:Fidaxomicin
組成式:C52 H74 Cl2 O18
SMILES:CC[CH]1C=C(C)[CH](O)CC=CC=C(CO[CH]2O[CH](C)[CH](OC(=O)c3c(O)c(Cl)c(O)c(Cl)c3CC)[CH](O)[CH]2OC)C(=O)O[CH](CC=C(C)C=C(C)[CH]1O[CH]4OC(C)(C)[CH](OC(=O)C(C)C)[CH](O)[CH]4O)[CH](C)O
InChi:InChI=1S/C52H74Cl2O18/c1-13-30-22-26(6)33(56)18-16-15-17-31(23-66-51-45(65-12)42(61)44(29(9)67-51)69-49(64)35-32(14-2)36(53)39(58)37(54)38(35)57)48(63)68-34(28(8)55)20-19-25(5)21-27(7)43(30)70-50-41(60)40(59)46(52(10,11)72-50)71-47(62)24(3)4/h15-17,19,21-22,24,28-30,33-34,40-46,50-51,55-61H,13-14,18,20,23H2,1-12H3/b16-15+,25-19+,26-22+,27-21+,31-17+/t28-,29-,30+,33+,34+,40-,41+,42+,43+,44-,45+,46+,50-,51-/m1/s1
定義日:2017-12-20
最終更新日:2018-02-23
公開日:2018-02-28
識別子（ID）:[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-[[(3~{E},5~{E},8~{S},9~{E},11~{S},12~{R},13~{E},15~{E},18~{S})-12-[(2~{R},3~{S},4~{R},5~{S})-6,6-dimethyl-5-(2-methylpropanoyloxy)-3,4-bis(oxidanyl)oxan-2-yl]oxy-11-ethyl-9,13,15-trimethyl-8-oxidanyl-18-[(1~{R})-1-oxidanylethyl]-2-oxidanylidene-1-oxacyclooctadeca-3,5,9,13,15-pentaen-3-yl]methoxy]-5-methoxy-2-methyl-4-oxidanyl-oxan-3-yl] 3,5-bis(chloranyl)-2-ethyl-4,6-bis(oxidanyl)benzoate
A8Q
A8Q
表記:[3-chloranyl-4-(2-propan-2-ylphenyl)phenyl]methylazanium
組成式:C16 H19 Cl N
SMILES:CC(C)c1ccccc1c2ccc(C[NH3+])cc2Cl
InChi:InChI=1S/C16H18ClN/c1-11(2)13-5-3-4-6-14(13)15-8-7-12(10-18)9-16(15)17/h3-9,11H,10,18H2,1-2H3/p+1
定義日:2017-08-17
最終更新日:2018-02-23
公開日:2018-02-28
識別子（ID）:[3-chloranyl-4-(2-propan-2-ylphenyl)phenyl]methylazanium
CG8
CG8
表記:(2~{S})-2-azanyl-3-[6-methyl-2,4-bis(oxidanylidene)-5,7-dihydropyrrolo[3,4-d]pyrimidin-1-yl]propanoic acid
組成式:C10 H14 N4 O4
SMILES:CN1CC2=C(C1)C(=O)NC(=O)N2C[CH](N)C(O)=O
InChi:InChI=1S/C10H14N4O4/c1-13-2-5-7(4-13)14(3-6(11)9(16)17)10(18)12-8(5)15/h6H,2-4,11H2,1H3,(H,16,17)(H,12,15,18)/t6-/m0/s1
定義日:2017-11-27
最終更新日:2018-02-23
公開日:2018-02-28
識別子（ID）:(2~{S})-2-azanyl-3-[6-methyl-2,4-bis(oxidanylidene)-5,7-dihydropyrrolo[3,4-d]pyrimidin-1-yl]propanoic acid
CGW
CGW
表記:(2~{S})-2-azanyl-3-[2,4-bis(oxidanylidene)-5,7-dihydrothieno[3,4-d]pyrimidin-1-yl]propanoic acid
組成式:C9 H11 N3 O4 S
SMILES:N[CH](CN1C(=O)NC(=O)C2=C1CSC2)C(O)=O
InChi:InChI=1S/C9H11N3O4S/c10-5(8(14)15)1-12-6-3-17-2-4(6)7(13)11-9(12)16/h5H,1-3,10H2,(H,14,15)(H,11,13,16)/t5-/m0/s1
定義日:2017-11-27
最終更新日:2018-02-23
公開日:2018-02-28
識別子（ID）:(2~{S})-2-azanyl-3-[2,4-bis(oxidanylidene)-5,7-dihydrothieno[3,4-d]pyrimidin-1-yl]propanoic acid
D03
D03
表記:(S)-N-benzyl-3-((S)-2-cinnamamido-3-phenylpropanamido)-2-oxo-4-((S)-2-oxopyrrolidin-3-yl)butanamide
組成式:C33 H36 N4 O5
SMILES:O[CH]([CH](C[CH]1CCNC1=O)NC(=O)[CH](Cc2ccccc2)NC(=O)C=Cc3ccccc3)C(=O)NCc4ccccc4
InChi:InChI=1S/C33H36N4O5/c38-29(17-16-23-10-4-1-5-11-23)36-28(20-24-12-6-2-7-13-24)32(41)37-27(21-26-18-19-34-31(26)40)30(39)33(42)35-22-25-14-8-3-9-15-25/h1-17,26-28,30,39H,18-22H2,(H,34,40)(H,35,42)(H,36,38)(H,37,41)/b17-16+/t26-,27-,28-,30-/m0/s1
定義日:2017-02-06
最終更新日:2018-02-23
公開日:2018-02-28
識別子（ID）:(2~{S},3~{S})-2-oxidanyl-4-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-~{N}-(phenylmethyl)-3-[[(2~{S})-3-phenyl-2-[[(~{E})-3-phenylprop-2-enoyl]amino]propanoyl]amino]butanamide
EY7
EY7
表記:3-(3-methoxyquinoxalin-2-yl)propanoic acid
組成式:C12 H12 N2 O3
SMILES:OC(=O)CCc2c(nc1c(cccc1)n2)OC
InChi:InChI=1S/C12H12N2O3/c1-17-12-10(6-7-11(15)16)13-8-4-2-3-5-9(8)14-12/h2-5H,6-7H2,1H3,(H,15,16)
定義日:2018-02-12
最終更新日:2018-02-23
公開日:2018-02-28
識別子（ID）:3-(3-methoxyquinoxalin-2-yl)propanoic acid
EYA
EYA
表記:3-(3-methyl-4-oxo-3,4-dihydroquinazolin-2-yl)propanoic acid
組成式:C12 H12 N2 O3
SMILES:C=1(N(C)C(=O)c2c(N=1)cccc2)CCC(O)=O
InChi:InChI=1S/C12H12N2O3/c1-14-10(6-7-11(15)16)13-9-5-3-2-4-8(9)12(14)17/h2-5H,6-7H2,1H3,(H,15,16)
定義日:2018-02-12
最終更新日:2018-02-23
公開日:2018-02-28
識別子（ID）:3-(3-methyl-4-oxo-3,4-dihydroquinazolin-2-yl)propanoic acid
EYJ
EYJ
表記:3-(1,3-benzothiazol-2-yl)propanoic acid
組成式:C10 H9 N O2 S
SMILES:C(Cc1sc2c(n1)cccc2)C(O)=O
InChi:InChI=1S/C10H9NO2S/c12-10(13)6-5-9-11-7-3-1-2-4-8(7)14-9/h1-4H,5-6H2,(H,12,13)
定義日:2018-02-12
最終更新日:2018-02-23
公開日:2018-02-28
識別子（ID）:3-(1,3-benzothiazol-2-yl)propanoic acid
EYM
EYM
表記:3-(4-methyl-3-oxo-3,4-dihydroquinoxalin-2-yl)propanoic acid
組成式:C12 H12 N2 O3
SMILES:c2ccc1c(N=C(C(=O)N1C)CCC(O)=O)c2
InChi:InChI=1S/C12H12N2O3/c1-14-10-5-3-2-4-8(10)13-9(12(14)17)6-7-11(15)16/h2-5H,6-7H2,1H3,(H,15,16)
定義日:2018-02-12
最終更新日:2018-02-23
公開日:2018-02-28
識別子（ID）:3-(4-methyl-3-oxo-3,4-dihydroquinoxalin-2-yl)propanoic acid
EYP
EYP
表記:3,3'-(benzo[1,2-d:5,4-d']bis[1,3]thiazole-2,6-diyl)dipropanoic acid
組成式:C14 H12 N2 O4 S2
SMILES:OC(CCc3sc2c(cc1c(sc(CCC(O)=O)n1)c2)n3)=O
InChi:InChI=1S/C14H12N2O4S2/c17-13(18)3-1-11-15-7-5-8-10(6-9(7)21-11)22-12(16-8)2-4-14(19)20/h5-6H,1-4H2,(H,17,18)(H,19,20)
定義日:2018-02-12
最終更新日:2018-02-23
公開日:2018-02-28
識別子（ID）:3,3'-(benzo[1,2-d:5,4-d']bis[1,3]thiazole-2,6-diyl)dipropanoic acid
EYY
EYY
表記:3-(quinolin-2-yl)propanoic acid
組成式:C12 H11 N O2
SMILES:C(C(O)=O)Cc2ccc1ccccc1n2
InChi:InChI=1S/C12H11NO2/c14-12(15)8-7-10-6-5-9-3-1-2-4-11(9)13-10/h1-6H,7-8H2,(H,14,15)
定義日:2018-02-12
最終更新日:2018-02-23
公開日:2018-02-28
識別子（ID）:3-(quinolin-2-yl)propanoic acid
8J2
8J2
表記:propan-2-yl ~{N}-[(2~{S},4~{R})-6-(3-acetamidophenyl)-1-ethanoyl-2-methyl-3,4-dihydro-2~{H}-quinolin-4-yl]carbamate
組成式:C24 H29 N3 O4
SMILES:CC(C)OC(=O)N[CH]1C[CH](C)N(C(C)=O)c2ccc(cc12)c3cccc(NC(C)=O)c3
InChi:InChI=1S/C24H29N3O4/c1-14(2)31-24(30)26-22-11-15(3)27(17(5)29)23-10-9-19(13-21(22)23)18-7-6-8-20(12-18)25-16(4)28/h6-10,12-15,22H,11H2,1-5H3,(H,25,28)(H,26,30)/t15-,22+/m0/s1
定義日:2017-02-08
最終更新日:2018-02-23
公開日:2018-02-28
識別子（ID）:propan-2-yl ~{N}-[(2~{S},4~{R})-6-(3-acetamidophenyl)-1-ethanoyl-2-methyl-3,4-dihydro-2~{H}-quinolin-4-yl]carbamate
8KB
8KB
表記:(6~{R})-1,4-oxazepan-6-ol
組成式:C5 H11 N O2
SMILES:O[CH]1CNCCOC1
InChi:InChI=1S/C5H11NO2/c7-5-3-6-1-2-8-4-5/h5-7H,1-4H2/t5-/m1/s1
定義日:2017-02-09
最終更新日:2018-02-23
公開日:2018-02-28
識別子（ID）:(6~{R})-1,4-oxazepan-6-ol
8MQ
8MQ
表記:2-(azepan-1-yl)-1-(1~{H}-indol-3-yl)propan-1-one
組成式:C17 H22 N2 O
SMILES:CC(N1CCCCCC1)C(=O)c2c[nH]c3ccccc23
InChi:InChI=1S/C17H22N2O/c1-13(19-10-6-2-3-7-11-19)17(20)15-12-18-16-9-5-4-8-14(15)16/h4-5,8-9,12-13,18H,2-3,6-7,10-11H2,1H3
定義日:2017-02-12
最終更新日:2018-02-23
公開日:2018-02-28
識別子（ID）:2-(azepan-1-yl)-1-(1~{H}-indol-3-yl)propan-1-one

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