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PWU
PWU
表記:ISOPROPYL 6-((4-(1,2-DIMETHYL-1H-IMIDAZOL-5-YL)PHENYL)AMINO)-2-(1-METHYL-1H-PYRAZOL-4-YL)-1H-PYRROLO[3,2-C]PYRIDINE-1-CARBOXYLATE
組成式:C26 H27 N7 O2
SMILES:CC(C)OC(=O)n1c2cc(Nc3ccc(cc3)c4cnc(C)n4C)ncc2cc1c5cnn(C)c5
InChi:InChI=1S/C26H27N7O2/c1-16(2)35-26(34)33-22(20-13-29-31(4)15-20)10-19-12-28-25(11-23(19)33)30-21-8-6-18(7-9-21)24-14-27-17(3)32(24)5/h6-16H,1-5H3,(H,28,30)
定義日:2015-09-14
最終更新日:2015-09-18
公開日:2015-09-23
識別子（ID）:propan-2-yl 6-[[4-(2,3-dimethylimidazol-4-yl)phenyl]amino]-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate
VVX
VVX
表記:6-(1H-Indol-4-yl)-4-(5-{[4-(1-methylethyl)-1-piperazinyl]methyl}-1,3-oxazol-2-yl)-1H-indazole
組成式:C26 H28 N6 O
SMILES:CC(C)N1CCN(CC1)Cc2oc(nc2)c3cc(cc4[nH]ncc34)c5cccc6[nH]ccc56
InChi:InChI=1S/C26H28N6O/c1-17(2)32-10-8-31(9-11-32)16-19-14-28-26(33-19)22-12-18(13-25-23(22)15-29-30-25)20-4-3-5-24-21(20)6-7-27-24/h3-7,12-15,17,27H,8-11,16H2,1-2H3,(H,29,30)
定義日:2015-08-26
最終更新日:2015-09-11
公開日:2015-09-16
識別子（ID）:2-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazole
48C
48C
表記:5'-(D-alanylamino)-5'-deoxyuridine
組成式:C12 H18 N4 O6
SMILES:O=C1NC(=O)N(C=C1)C2OC(C(O)C2O)CNC(=O)C(N)C
InChi:InChI=1S/C12H18N4O6/c1-5(13)10(20)14-4-6-8(18)9(19)11(22-6)16-3-2-7(17)15-12(16)21/h2-3,5-6,8-9,11,18-19H,4,13H2,1H3,(H,14,20)(H,15,17,21)/t5-,6-,8-,9-,11-/m1/s1
定義日:2015-02-12
最終更新日:2015-09-11
公開日:2015-09-16
識別子（ID）:5'-(D-alanylamino)-5'-deoxyuridine
48E
48E
表記:5'-deoxy-5'-{[(2R)-3-hydroxy-2-(4-phenyl-1H-1,2,3-triazol-1-yl)propanoyl]amino}uridine
組成式:C20 H22 N6 O7
SMILES:O=C1NC(=O)N(C=C1)C2OC(C(O)C2O)CNC(=O)C(n4nnc(c3ccccc3)c4)CO
InChi:InChI=1S/C20H22N6O7/c27-10-13(26-9-12(23-24-26)11-4-2-1-3-5-11)18(31)21-8-14-16(29)17(30)19(33-14)25-7-6-15(28)22-20(25)32/h1-7,9,13-14,16-17,19,27,29-30H,8,10H2,(H,21,31)(H,22,28,32)/t13-,14-,16-,17-,19-/m1/s1
定義日:2015-02-12
最終更新日:2015-09-11
公開日:2015-09-16
識別子（ID）:5'-deoxy-5'-{[(2R)-3-hydroxy-2-(4-phenyl-1H-1,2,3-triazol-1-yl)propanoyl]amino}uridine
48O
48O
表記:5'-deoxy-5'-{[(2S)-2-(triaza-1,2-dien-2-ium-1-yl)propanoyl]amino}uridine
組成式:C12 H17 N6 O6
SMILES:O=C1NC(=O)N(C=C1)C2OC(C(O)C2O)CNC(=O)C(/N=[N+]=[N@H])C
InChi:InChI=1S/C12H16N6O6/c1-5(16-17-13)10(22)14-4-6-8(20)9(21)11(24-6)18-3-2-7(19)15-12(18)23/h2-3,5-6,8-9,11,13,20-21H,4H2,1H3,(H-,14,15,19,22,23)/p+1/t5-,6+,8+,9+,11+/m0/s1
定義日:2015-02-12
最終更新日:2015-09-11
公開日:2015-09-16
識別子（ID）:5'-deoxy-5'-{[(2S)-2-(triaza-1,2-dien-2-ium-1-yl)propanoyl]amino}uridine
3T2
3T2
表記:(2E,4E,6Z,8E)-3,7-dimethyl-8-[2-(3-methylbutyl)-3-(propan-2-yl)cyclohex-2-en-1-ylidene]octa-2,4,6-trienoic acid
組成式:C24 H36 O2
SMILES:O=C(O)C=C(C=CC=C(/C=C1/C(=C(C(C)C)CCC1)CCC(C)C)C)C
InChi:InChI=1S/C24H36O2/c1-17(2)13-14-23-21(11-8-12-22(23)18(3)4)15-19(5)9-7-10-20(6)16-24(25)26/h7,9-10,15-18H,8,11-14H2,1-6H3,(H,25,26)/b10-7+,19-9-,20-16+,21-15+
定義日:2014-10-22
最終更新日:2015-09-11
公開日:2015-09-16
識別子（ID）:(2E,4E,6Z,8E)-3,7-dimethyl-8-[2-(3-methylbutyl)-3-(propan-2-yl)cyclohex-2-en-1-ylidene]octa-2,4,6-trienoic acid
55U
55U
表記:N-{7-[4-(dimethylamino)phenyl]-1,6-naphthyridin-5-yl}propane-1,3-diamine
組成式:C19 H23 N5
SMILES:c3(c1ccc(N(C)C)cc1)cc2c(cccn2)c(n3)NCCCN
InChi:InChI=1S/C19H23N5/c1-24(2)15-8-6-14(7-9-15)17-13-18-16(5-3-11-21-18)19(23-17)22-12-4-10-20/h3,5-9,11,13H,4,10,12,20H2,1-2H3,(H,22,23)
定義日:2015-07-30
最終更新日:2015-09-11
公開日:2015-09-16
識別子（ID）:N-{7-[4-(dimethylamino)phenyl]-1,6-naphthyridin-5-yl}propane-1,3-diamine
4K3
4K3
表記:N-phenyl-3-sulfanylpropanamide
組成式:C9 H11 N O S
SMILES:c1ccc(cc1)NC(CCS)=O
InChi:InChI=1S/C9H11NOS/c11-9(6-7-12)10-8-4-2-1-3-5-8/h1-5,12H,6-7H2,(H,10,11)
定義日:2015-03-25
最終更新日:2015-09-11
公開日:2015-09-16
識別子（ID）:N-phenyl-3-sulfanylpropanamide
407
407
表記:N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-D-alaninamide
組成式:C10 H13 F N2 O4 S
SMILES:Fc1c(cc(cc1)S(=O)(=O)NC(C(=O)NO)C)C
InChi:InChI=1S/C10H13FN2O4S/c1-6-5-8(3-4-9(6)11)18(16,17)13-7(2)10(14)12-15/h3-5,7,13,15H,1-2H3,(H,12,14)/t7-/m1/s1
定義日:2014-09-16
最終更新日:2015-09-04
公開日:2015-09-09
識別子（ID）:N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-D-alaninamide
52O
52O
表記:pivalyl-coenzyme A
組成式:C26 H44 N7 O17 P3 S
SMILES:OC3C(n1c2c(nc1)c(N)ncn2)OC(COP(OP(OCC(C)(C(O)C(NCCC(NCCSC(C(C)(C)C)=O)=O)=O)C)(=O)O)(O)=O)C3OP(O)(=O)O
InChi:InChI=1S/C26H44N7O17P3S/c1-25(2,3)24(38)54-9-8-28-15(34)6-7-29-22(37)19(36)26(4,5)11-47-53(44,45)50-52(42,43)46-10-14-18(49-51(39,40)41)17(35)23(48-14)33-13-32-16-20(27)30-12-31-21(16)33/h12-14,17-19,23,35-36H,6-11H2,1-5H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t14-,17-,18-,19+,23-/m1/s1
定義日:2015-07-16
最終更新日:2015-09-04
公開日:2015-09-09
識別子（ID）:S-{(3S,5S,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} 2,2-dimethylpropanethioate (non-preferred name)
4J0
4J0
表記:(2R,3R,4S,5R,6R,2'R,3'R,4'S,5'R,6'R)-2,2'-([(2R,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2,5-diyl]bis{1H-1,2,3-triazole-1,4-diyl[(2S,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2,5-diyl]-1H-1,2,3-triazole-1,4-diylpropane-3,1-diyloxy})bis[6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol]
組成式:C44 H68 N12 O24
SMILES:OC1C(O)C(O)C(CO)OC1OCCCc2cn(nn2)C3C(C(O)C(OC3CO)c4cn(nn4)C5C(C(O)C(OC5CO)n6cc(nn6)C7C(C(O)C(C(O7)CO)n8nnc(c8)CCCOC9OC(CO)C(O)C(O)C9O)O)O)O
InChi:InChI=1S/C44H68N12O24/c57-11-20-25(53-7-16(45-49-53)3-1-5-74-43-38(72)33(67)28(62)23(14-60)79-43)30(64)35(69)40(76-20)18-9-55(51-47-18)27-22(13-59)78-42(37(71)32(27)66)56-10-19(48-52-56)41-36(70)31(65)26(21(12-58)77-41)54-8-17(46-50-54)4-2-6-75-44-39(73)34(68)29(63)24(15-61)80-44/h7-10,20-44,57-73H,1-6,11-15H2/t20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,30+,31+,32+,33+,34+,35-,36-,37-,38-,39-,40+,41+,42-,43-,44-/m1/s1
定義日:2015-03-20
最終更新日:2015-09-04
公開日:2015-09-09
識別子（ID）:(2R,3R,4S,5R,6R,2'R,3'R,4'S,5'R,6'R)-2,2'-([(2R,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2,5-diyl]bis{1H-1,2,3-triazole-1,4-diyl[(2S,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2,5-diyl]-1H-1,2,3-triazole-1,4-diylpropane-3,1-diyloxy})bis[6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol] (non-preferred name)
CX3
CX3
表記:[2-(3-{bis[2-(amino-kappaN)ethyl]amino-kappaN}propyl)-1H-benzo[de]isoquinoline-1,3(2H)-dionato(2-)]platinum(1+)
組成式:C19 H22 N4 O2 Pt
SMILES:O=C3c1c2c(ccc1)cccc2C(=O)N3CCC[N+]45[Pt](NCC4)NCC5
InChi:InChI=1S/C19H22N4O2.Pt/c20-8-12-22(13-9-21)10-3-11-23-18(24)15-6-1-4-14-5-2-7-16(17(14)15)19(23)25
定義日:2014-11-21
最終更新日:2015-08-28
公開日:2015-09-02
識別子（ID）:[2-(3-{bis[2-(amino-kappaN)ethyl]amino-kappaN}propyl)-1H-benzo[de]isoquinoline-1,3(2H)-dionato(2-)]platinum(1+)
CX8
CX8
表記:[2-{3-[(2-{[2-(amino-kappaN)ethyl]amino-kappaN}ethyl)amino-kappaN]propyl}-1H-benzo[de]isoquinoline-1,3(2H)-dionato(3-)]platinum
組成式:C19 H21 N4 O2 Pt
SMILES:O=C3c1c2c(ccc1)cccc2C(=O)N3CCCN5[Pt]4NCCN4CC5
InChi:InChI=1S/C19H21N4O2.Pt/c20-8-10-22-12-11-21-9-3-13-23-18(24)15-6-1-4-14-5-2-7-16(17(14)15)19(23)25
定義日:2014-12-05
最終更新日:2015-08-28
公開日:2015-09-02
識別子（ID）:[2-{3-[(2-{[2-(amino-kappaN)ethyl]amino-kappaN}ethyl)amino-kappaN]propyl}-1H-benzo[de]isoquinoline-1,3(2H)-dionato(3-)]platinum
522
522
表記:Peroxidized Heme
組成式:C34 H34 Fe N4 O6
SMILES:O=C(O)CCC=2C1=CC8=N7[Fe]53N1C(C=2C)=CC4=N3C(C(=C4C)C(OO)C)=Cc6n5c(c(c6C)[C@H]=C)C=C7C(C)=C8CCC(=O)O
InChi:InChI=1S/C34H36N4O6.Fe/c1-7-21-16(2)26-14-31-34(20(6)44-43)19(5)27(38-31)12-24-17(3)22(8-10-32(39)40)29(36-24)15-30-23(9-11-33(41)42)18(4)25(37-30)13-28(21)35-26
定義日:2015-07-15
最終更新日:2015-08-28
公開日:2015-09-02
識別子（ID）:{3,3'-[7-ethenyl-12-(1-hydroperoxyethyl)-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~]dipropanoato(2-)}iron
UET
UET
表記:N-(BENZYLSULFONYL)-D-PHENYLALANYL-N-(4-CARBAMIMIDOYLBENZYL)GLYCINAMIDE
組成式:C26 H29 N5 O4 S
SMILES:O=S(=O)(NC(C(=O)NCC(=O)NCc1ccc(C(=[N@H])N)cc1)Cc2ccccc2)Cc3ccccc3
InChi:InChI=1S/C26H29N5O4S/c27-25(28)22-13-11-20(12-14-22)16-29-24(32)17-30-26(33)23(15-19-7-3-1-4-8-19)31-36(34,35)18-21-9-5-2-6-10-21/h1-14,23,31H,15-18H2,(H3,27,28)(H,29,32)(H,30,33)/t23-/m1/s1
定義日:2015-01-27
最終更新日:2015-08-21
公開日:2015-08-26
識別子（ID）:N-(benzylsulfonyl)-D-phenylalanyl-N-(4-carbamimidoylbenzyl)glycinamide
HB2
HB2
表記:1-(4-amino-2-butyl-1H-imidazo[4,5-c]quinolin-1-yl)-2-methylpropan-2-ol
組成式:C18 H24 N4 O
SMILES:n3c1ccccc1c2c(nc(n2CC(O)(C)C)CCCC)c3N
InChi:InChI=1S/C18H24N4O/c1-4-5-10-14-21-15-16(22(14)11-18(2,3)23)12-8-6-7-9-13(12)20-17(15)19/h6-9,23H,4-5,10-11H2,1-3H3,(H2,19,20)
定義日:2014-08-27
最終更新日:2015-08-21
公開日:2015-08-26
識別子（ID）:1-(4-amino-2-butyl-1H-imidazo[4,5-c]quinolin-1-yl)-2-methylpropan-2-ol
N6L
N6L
表記:D-phenylalanyl-N-(2,5-dichlorobenzyl)-L-prolinamide
組成式:C21 H23 Cl2 N3 O2
SMILES:O=C(NCc1cc(Cl)ccc1Cl)C3N(C(=O)C(N)Cc2ccccc2)CCC3
InChi:InChI=1S/C21H23Cl2N3O2/c22-16-8-9-17(23)15(12-16)13-25-20(27)19-7-4-10-26(19)21(28)18(24)11-14-5-2-1-3-6-14/h1-3,5-6,8-9,12,18-19H,4,7,10-11,13,24H2,(H,25,27)/t18-,19+/m1/s1
定義日:2014-12-12
最終更新日:2015-08-21
公開日:2015-08-26
識別子（ID）:D-phenylalanyl-N-(2,5-dichlorobenzyl)-L-prolinamide
4KQ
4KQ
表記:2-[4-[4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxidanyl-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]ethanoic acid
組成式:C27 H25 F3 O6
SMILES:CC(C)(C)OC(=O)c1c(O)c(ccc1COc2ccc(cc2)c3ccc(CC(O)=O)cc3)C(F)(F)F
InChi:InChI=1S/C27H25F3O6/c1-26(2,3)36-25(34)23-19(10-13-21(24(23)33)27(28,29)30)15-35-20-11-8-18(9-12-20)17-6-4-16(5-7-17)14-22(31)32/h4-13,33H,14-15H2,1-3H3,(H,31,32)
定義日:2015-06-18
最終更新日:2015-08-21
公開日:2015-08-26
識別子（ID）:2-[4-[4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxidanyl-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]ethanoic acid
JJX
JJX
表記:(4R)-4-(4-cyanophenyl)-6-methyl-2-oxidanylidene-3-[2-oxidanylidene-2-(4-propan-2-ylpiperazin-1-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile
組成式:C29 H29 F3 N6 O2
SMILES:CC(C)N1CCN(CC1)C(=O)CN2[CH](c3ccc(cc3)C#N)C(=C(C)N(C2=O)c4cccc(c4)C(F)(F)F)C#N
InChi:InChI=1S/C29H29F3N6O2/c1-19(2)35-11-13-36(14-12-35)26(39)18-37-27(22-9-7-21(16-33)8-10-22)25(17-34)20(3)38(28(37)40)24-6-4-5-23(15-24)29(30,31)32/h4-10,15,19,27H,11-14,18H2,1-3H3/t27-/m1/s1
定義日:2015-04-17
最終更新日:2015-08-14
公開日:2015-08-19
識別子（ID）:(4R)-4-(4-cyanophenyl)-6-methyl-2-oxidanylidene-3-[2-oxidanylidene-2-(4-propan-2-ylpiperazin-1-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile
WCA
WCA
表記:p-coumaroyl-CoA
組成式:C30 H42 N7 O18 P3 S
SMILES:c12n(cnc1c(ncn2)N)C4OC(COP(OP(OCC(C(C(NCCC(NCCSC(C=Cc3ccc(cc3)O)=O)=O)=O)O)(C)C)(O)=O)(=O)O)C(OP(O)(O)=O)C4O
InChi:InChI=1S/C30H42N7O18P3S/c1-30(2,25(42)28(43)33-10-9-20(39)32-11-12-59-21(40)8-5-17-3-6-18(38)7-4-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-8,15-16,19,23-25,29,38,41-42H,9-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/b8-5+/t19-,23-,24-,25+,29-/m1/s1
定義日:2015-07-31
最終更新日:2015-08-07
公開日:2015-08-12
識別子（ID）:S-{(3S,5S,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} (2E)-3-(4-hydroxyphenyl)prop-2-enethioate (non-preferred name)
G9W
G9W
表記:(3R)-10-methyl-3-(propan-2-yl)-1,3,4,5-tetrahydro-6H-pyrano[4,3-c]isoquinolin-6-one
組成式:C16 H19 N O2
SMILES:O=C2c1c(c(ccc1)C)C3=C(N2)CC(OC3)C(C)C
InChi:InChI=1S/C16H19NO2/c1-9(2)14-7-13-12(8-19-14)15-10(3)5-4-6-11(15)16(18)17-13/h4-6,9,14H,7-8H2,1-3H3,(H,17,18)/t14-/m1/s1
定義日:2012-08-01
最終更新日:2015-08-07
公開日:2015-08-12
識別子（ID）:(3R)-10-methyl-3-(propan-2-yl)-1,3,4,5-tetrahydro-6H-pyrano[4,3-c]isoquinolin-6-one
467
467
表記:N~2~-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)-D-alaninamide
組成式:C17 H15 Cl F4 N6 O
SMILES:Fc1c(nc(nc1)c3c2cc(Cl)cnc2nc3)NC(C)(C)C(NCC(F)(F)F)=O
InChi:InChI=1S/C17H15ClF4N6O/c1-16(2,15(29)26-7-17(20,21)22)28-14-11(19)6-25-13(27-14)10-5-24-12-9(10)3-8(18)4-23-12/h3-6H,7H2,1-2H3,(H,23,24)(H,26,29)(H,25,27,28)
定義日:2015-03-20
最終更新日:2015-08-07
公開日:2015-08-12
識別子（ID）:N~2~-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)-D-alaninamide
4WK
4WK
表記:(2S)-1-{[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino}-1-oxopropan-2-aminium
組成式:C8 H18 N3 O2
SMILES:CC(C)C(C(=O)N)NC(C([NH3+])C)=O
InChi:InChI=1S/C8H17N3O2/c1-4(2)6(7(10)12)11-8(13)5(3)9/h4-6H,9H2,1-3H3,(H2,10,12)(H,11,13)/p+1/t5-,6-/m0/s1
定義日:2015-06-12
最終更新日:2015-08-07
公開日:2015-08-12
識別子（ID）:(2S)-1-{[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino}-1-oxopropan-2-aminium
4XF
4XF
表記:(2S)-1-[(6-aminopyridin-2-yl)amino]-1-oxopropan-2-aminium
組成式:C8 H13 N4 O
SMILES:CC([NH3+])C(=O)Nc1cccc(n1)N
InChi:InChI=1S/C8H12N4O/c1-5(9)8(13)12-7-4-2-3-6(10)11-7/h2-5H,9H2,1H3,(H3,10,11,12,13)/p+1/t5-/m0/s1
定義日:2015-06-17
最終更新日:2015-08-07
公開日:2015-08-12
識別子（ID）:(2S)-1-[(6-aminopyridin-2-yl)amino]-1-oxopropan-2-aminium
54O
54O
表記:3-hydroxypropane-1-sulfonic acid
組成式:C3 H8 O4 S
SMILES:C(CS(=O)(O)=O)CO
InChi:InChI=1S/C3H8O4S/c4-2-1-3-8(5,6)7/h4H,1-3H2,(H,5,6,7)
定義日:2015-07-23
最終更新日:2015-08-07
公開日:2015-08-12
識別子（ID）:3-hydroxypropane-1-sulfonic acid

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