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A0K
A0K
表記:1,3-dihydroxypropan-2-yl alpha-D-glucopyranoside
組成式:C9 H18 O8
SMILES:OCC(CO)O[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O
InChi:InChI=1S/C9H18O8/c10-1-4(2-11)16-9-8(15)7(14)6(13)5(3-12)17-9/h4-15H,1-3H2/t5-,6-,7+,8-,9+/m1/s1
別名:(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[1,3-bis(oxidanyl)propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol
定義日:2017-08-08
最終更新日:2020-07-17
公開日:2018-08-29
識別子（ID）:(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[1,3-bis(oxidanyl)propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol
A1Q
A1Q
表記:methyl L-glycero-alpha-D-manno-heptopyranoside
組成式:C8 H16 O7
SMILES:OC1C(O)C(O)C(OC1OC)C(O)CO
InChi:InChI=1S/C8H16O7/c1-14-8-6(13)4(11)5(12)7(15-8)3(10)2-9/h3-13H,2H2,1H3/t3-,4-,5-,6-,7+,8-/m0/s1
別名:ALPHA-METHYL HEPTOPYRANOSE
定義日:2012-03-26
最終更新日:2020-07-17
識別子（ID）:methyl (5R)-5-[(1S)-1,2-dihydroxyethyl]-alpha-D-lyxopyranoside
POG
POG
表記:(20S)-2,5,8,11,14,17-HEXAMETHYL-3,6,9,12,15,18-HEXAOXAHENICOSANE-1,20-DIOL
組成式:C21 H44 O8
SMILES:O(CC(O)C)C(COC(C)COC(C)COC(C)COC(C)COC(C)CO)C
InChi:InChI=1S/C21H44O8/c1-15(23)9-24-17(3)11-26-19(5)13-28-21(7)14-29-20(6)12-27-18(4)10-25-16(2)8-22/h15-23H,8-14H2,1-7H3/t15-,16?,17?,18?,19?,20?,21?/m1/s1
別名:POLYPROPYLENE GLYCOL
定義日:2004-09-01
最終更新日:2020-05-27
識別子（ID）:(20R)-2,5,8,11,14,17-hexamethyl-3,6,9,12,15,18-hexaoxahenicosane-1,20-diol
O9M
O9M
表記:2-fluoro-3-methyl-N'-(phenylsulfonyl)-5-(pyrimidin-2-yl)benzohydrazide
組成式:C18 H15 F N4 O3 S
SMILES:c3ccnc(c2cc(C(=O)NNS(c1ccccc1)(=O)=O)c(c(C)c2)F)n3
InChi:InChI=1S/C18H15FN4O3S/c1-12-10-13(17-20-8-5-9-21-17)11-15(16(12)19)18(24)22-23-27(25,26)14-6-3-2-4-7-14/h2-11,23H,1H3,(H,22,24)
定義日:2019-06-19
最終更新日:2020-03-27
公開日:2020-04-01
識別子（ID）:2-fluoro-3-methyl-N'-(phenylsulfonyl)-5-(pyrimidin-2-yl)benzohydrazide
N67
N67
表記:N-methyl-5-({[(5-methyl-1,2-oxazol-3-yl)carbamoyl]amino}methyl)thiophene-2-sulfonamide
組成式:C11 H14 N4 O4 S2
SMILES:N(Cc1sc(S(NC)(=O)=O)cc1)C(Nc2noc(c2)C)=O
InChi:InChI=1S/C11H14N4O4S2/c1-7-5-9(15-19-7)14-11(16)13-6-8-3-4-10(20-8)21(17,18)12-2/h3-5,12H,6H2,1-2H3,(H2,13,14,15,16)
定義日:2019-05-03
最終更新日:2019-12-13
公開日:2019-12-18
識別子（ID）:N-methyl-5-({[(5-methyl-1,2-oxazol-3-yl)carbamoyl]amino}methyl)thiophene-2-sulfonamide
AH6
AH6
表記:6-ethoxy-7-methoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde
組成式:C13 H17 N O3
SMILES:c2c1CN(CCc1cc(c2OC)OCC)C=O
InChi:InChI=1S/C13H17NO3/c1-3-17-13-6-10-4-5-14(9-15)8-11(10)7-12(13)16-2/h6-7,9H,3-5,8H2,1-2H3
定義日:2018-11-01
最終更新日:2019-10-18
公開日:2019-10-23
識別子（ID）:6-ethoxy-7-methoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde
O84
O84
表記:[(2~{R},4~{a}~{R},6~{R},7~{a}~{R})-6-[2,4-bis(oxidanylidene)-5-[(~{E})-3-phosphonoprop-1-enyl]pyrimidin-1-yl]-2-phenyl-4~{a},6,7,7~{a}-tetrahydro-4~{H}-furo[3,2-d][1,3]dioxin-2-yl]phosphonic acid
組成式:C19 H22 N2 O11 P2
SMILES:O[P](O)(=O)CC=CC1=CN([CH]2C[CH]3O[C](OC[CH]3O2)(c4ccccc4)[P](O)(O)=O)C(=O)NC1=O
InChi:InChI=1S/C19H22N2O11P2/c22-17-12(5-4-8-33(24,25)26)10-21(18(23)20-17)16-9-14-15(31-16)11-30-19(32-14,34(27,28)29)13-6-2-1-3-7-13/h1-7,10,14-16H,8-9,11H2,(H,20,22,23)(H2,24,25,26)(H2,27,28,29)/b5-4+/t14-,15-,16-,19-/m1/s1
定義日:2018-03-23
最終更新日:2018-07-06
公開日:2018-07-11
識別子（ID）:[(2~{R},4~{a}~{R},6~{R},7~{a}~{R})-6-[2,4-bis(oxidanylidene)-5-[(~{E})-3-phosphonoprop-1-enyl]pyrimidin-1-yl]-2-phenyl-4~{a},6,7,7~{a}-tetrahydro-4~{H}-furo[3,2-d][1,3]dioxin-2-yl]phosphonic acid
F52
F52
表記:2-[2,4,5-tris(chloranyl)phenoxy]ethanoic acid
組成式:C8 H5 Cl3 O3
SMILES:OC(=O)COc1cc(Cl)c(Cl)cc1Cl
InChi:InChI=1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13)
定義日:2018-06-01
最終更新日:2018-07-06
公開日:2018-07-11
識別子（ID）:2-[2,4,5-tris(chloranyl)phenoxy]ethanoic acid
945
945
表記:[(1~{R},2~{R},3~{R},4~{S},5~{R})-2-(hydroxymethyl)-3,4,5,6-tetrakis(oxidanyl)cyclohexyl] hydrogen sulfate
組成式:C7 H14 O9 S
SMILES:OC[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1O[S](O)(=O)=O
InChi:InChI=1S/C7H14O9S/c8-1-2-3(9)4(10)5(11)6(12)7(2)16-17(13,14)15/h2-12H,1H2,(H,13,14,15)/t2-,3-,4+,5-,6+,7-/m1/s1
定義日:2017-04-17
最終更新日:2017-08-04
公開日:2017-08-09
識別子（ID）:[(1~{R},2~{R},3~{R},4~{S},5~{R})-2-(hydroxymethyl)-3,4,5,6-tetrakis(oxidanyl)cyclohexyl] hydrogen sulfate
8SK
8SK
表記:benzo[a]pyren-3-ol
組成式:C20 H12 O
SMILES:Oc1ccc2ccc3c4ccccc4cc5ccc1c2c35
InChi:InChI=1S/C20H12O/c21-18-10-7-12-5-8-16-15-4-2-1-3-13(15)11-14-6-9-17(18)19(12)20(14)16/h1-11,21H
定義日:2017-03-02
最終更新日:2017-06-23
公開日:2017-06-28
識別子（ID）:benzo[a]pyren-3-ol
2QG
2QG
表記:2-[6-(4-chlorophenoxy)hexyl]-1-cyano-3-pyridin-4-ylguanidine
組成式:C19 H22 Cl N5 O
SMILES:Clc2ccc(OCCCCCC/N=C(NC#N)Nc1ccncc1)cc2
InChi:InChI=1S/C19H22ClN5O/c20-16-5-7-18(8-6-16)26-14-4-2-1-3-11-23-19(24-15-21)25-17-9-12-22-13-10-17/h5-10,12-13H,1-4,11,14H2,(H2,22,23,24,25)
定義日:2014-01-08
最終更新日:2014-06-13
公開日:2014-06-18
識別子（ID）:2-[6-(4-chlorophenoxy)hexyl]-1-cyano-3-pyridin-4-ylguanidine
1JO
1JO
表記:D-gamma-glutamyl-S-(4-phenylbutyl)-L-cysteinylglycine
組成式:C20 H29 N3 O6 S
SMILES:O=C(O)C(N)CCC(=O)NC(C(=O)NCC(=O)O)CSCCCCc1ccccc1
InChi:InChI=1S/C20H29N3O6S/c21-15(20(28)29)9-10-17(24)23-16(19(27)22-12-18(25)26)13-30-11-5-4-8-14-6-2-1-3-7-14/h1-3,6-7,15-16H,4-5,8-13,21H2,(H,22,27)(H,23,24)(H,25,26)(H,28,29)/t15-,16+/m1/s1
定義日:2013-02-19
最終更新日:2013-12-27
公開日:2014-01-01
識別子（ID）:D-gamma-glutamyl-S-(4-phenylbutyl)-L-cysteinylglycine
PDB
PDB
表記:1-(2-chlorophenyl)-6-[(2R)-3,3,3-trifluoro-2-methylpropyl]-1,7-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
組成式:C15 H12 Cl F3 N4 O
SMILES:FC(F)(F)C(C)CC1=NC(=O)c2c(N1)n(nc2)c3ccccc3Cl
InChi:InChI=1S/C15H12ClF3N4O/c1-8(15(17,18)19)6-12-21-13-9(14(24)22-12)7-20-23(13)11-5-3-2-4-10(11)16/h2-5,7-8H,6H2,1H3,(H,21,22,24)/t8-/m1/s1
定義日:2009-10-08
最終更新日:2013-11-05
識別子（ID）:1-(2-chlorophenyl)-6-[(2R)-3,3,3-trifluoro-2-methylpropyl]-1,7-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
BUG
BUG
表記:3-methyl-L-valine
組成式:C6 H13 N O2
SMILES:O=C(O)C(N)C(C)(C)C
InChi:InChI=1S/C6H13NO2/c1-6(2,3)4(7)5(8)9/h4H,7H2,1-3H3,(H,8,9)/t4-/m1/s1
定義日:1999-10-15
最終更新日:2013-08-05
識別子（ID）:3-methyl-L-valine
1X1
1X1
表記:3,4-dihydroisoquinoline-2(1H)-carboxylic acid
組成式:C10 H11 N O2
SMILES:O=C(O)N2Cc1c(cccc1)CC2
InChi:InChI=1S/C10H11NO2/c12-10(13)11-6-5-8-3-1-2-4-9(8)7-11/h1-4H,5-7H2,(H,12,13)
定義日:2013-07-22
最終更新日:2013-08-02
公開日:2013-08-07
識別子（ID）:3,4-dihydroisoquinoline-2(1H)-carboxylic acid
0F4
0F4
表記:1-(3-{[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-2,3-dihydro-1H-indol-6-yl]amino}phenyl)-3-[3-(trifluoromethyl)phenyl]urea
組成式:C27 H20 F3 N5 O2
SMILES:FC(F)(F)c1cc(ccc1)NC(=O)Nc2cccc(c2)Nc3ccc4c(c3)NC(=O)C/4=C/c5cccn5
InChi:InChI=1S/C27H20F3N5O2/c28-27(29,30)16-4-1-5-18(12-16)33-26(37)34-20-7-2-6-19(13-20)32-21-9-10-22-23(14-17-8-3-11-31-17)25(36)35-24(22)15-21/h1-15,31-32H,(H,35,36)(H2,33,34,37)/b23-14-
定義日:2012-01-03
最終更新日:2012-02-03
識別子（ID）:1-(3-{[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-2,3-dihydro-1H-indol-6-yl]amino}phenyl)-3-[3-(trifluoromethyl)phenyl]urea
CUK
CUK
表記:[4Cu:2S] cluster
組成式:Cu4 S2
SMILES:[Cu][S]1([Cu])[Cu]S[Cu]1
InChi:InChI=1S/4Cu.2S
定義日:2011-06-17
最終更新日:2011-08-05
識別子（ID）:(1-cuprio-1$l^{4},3-dithia-2$l^{2},4$l^{2}-dicupracyclobut-1-yl)copper
IIA
IIA
表記:1-{[5-(5-CHLORO-2-THIENYL)ISOXAZOL-3-YL]METHYL}-N-(1-ISOPROPYLPIPERIDIN-4-YL)-1H-INDOLE-2-CARBOXAMIDE
組成式:C25 H27 Cl N4 O2 S
SMILES:Clc5sc(c1onc(c1)Cn4c2ccccc2cc4C(=O)NC3CCN(C(C)C)CC3)cc5
InChi:InChI=1S/C25H27ClN4O2S/c1-16(2)29-11-9-18(10-12-29)27-25(31)21-13-17-5-3-4-6-20(17)30(21)15-19-14-22(32-28-19)23-7-8-24(26)33-23/h3-8,13-14,16,18H,9-12,15H2,1-2H3,(H,27,31)
定義日:2005-04-11
最終更新日:2011-06-04
識別子（ID）:1-{[5-(5-chlorothiophen-2-yl)isoxazol-3-yl]methyl}-N-[1-(1-methylethyl)piperidin-4-yl]-1H-indole-2-carboxamide
ULA
ULA
表記:ULAPUALIDE A
組成式:C46 H66 N4 O13
SMILES:O=C(OC(C(/C=CN(C)CO)C)C(C(=O)CCC(C)C(OC)CC4OC(=O)CC(O)CCCC(=O)CC(c1nc(oc1)c2nc(oc2)c3nc(oc3)C=CCC(OC)C4C)C)C)C
InChi:InChI=1S/C46H66N4O13/c1-27(16-17-38(55)30(4)44(62-32(6)52)28(2)18-19-50(7)26-51)40(58-9)22-41-31(5)39(57-8)14-11-15-42-47-36(24-59-42)45-49-37(25-61-45)46-48-35(23-60-46)29(3)20-33(53)12-10-13-34(54)21-43(56)63-41/h11,15,18-19,23-25,27-31,34,39-41,44,51,54H,10,12-14,16-17,20-22,26H2,1-9H3/b15-11+,19-18?/t27-,28?,29-,30+,31+,34-,39-,40-,41-,44?/m0/s1
定義日:2004-02-09
最終更新日:2011-06-04
識別子（ID）:(2S,6S,7S)-8-[(10S,16S,20S,21R,22S,24E)-16-hydroxy-22-methoxy-10,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.1~2,5~.1~6,9~]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-20-yl]-1-{3-[(hydroxymethyl)(methyl)amino]-1-methylprop-2-en-1-yl}-7-methoxy-2,6-dimethyl-3-oxooctyl acetate
LNL
LNL
表記:ALPHA-LINOLENIC ACID
組成式:C18 H30 O2
SMILES:O=C(O)CCCCCCCC=C/CC=C/CC=C/CC
InChi:InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-
定義日:2000-08-23
最終更新日:2011-06-04
識別子（ID）:(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid
S30
S30
表記:2-{[4-amino-3-(3-hydroxyprop-1-yn-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]methyl}-5-methyl-3-(2-methylphenyl)quinazolin-4(3H)-one
組成式:C25 H21 N7 O2
SMILES:O=C2N(c1ccccc1C)C(=Nc3cccc(c23)C)Cn5nc(C#CCO)c4c(ncnc45)N
InChi:InChI=1S/C25H21N7O2/c1-15-7-3-4-11-19(15)32-20(29-17-9-5-8-16(2)21(17)25(32)34)13-31-24-22(23(26)27-14-28-24)18(30-31)10-6-12-33/h3-5,7-9,11,14,33H,12-13H2,1-2H3,(H2,26,27,28)
定義日:2009-11-09
最終更新日:2011-06-04
識別子（ID）:2-{[4-amino-3-(3-hydroxyprop-1-yn-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]methyl}-5-methyl-3-(2-methylphenyl)quinazolin-4(3H)-one
EXO
EXO
表記:(1R,2S,3S,4R)-5-METHYLENECYCLOHEXANE-1,2,3,4-TETRAOL
組成式:C7 H12 O4
SMILES:OC1CC(=C)/C(O)C(O)C1O
InChi:InChI=1S/C7H12O4/c1-3-2-4(8)6(10)7(11)5(3)9/h4-11H,1-2H2/t4-,5-,6+,7+/m1/s1
定義日:2006-04-28
最終更新日:2011-06-04
識別子（ID）:(1R,2S,3S,4R)-5-methylidenecyclohexane-1,2,3,4-tetrol
35B
35B
表記:4-bromo-3-(carboxymethoxy)-5-{3-[cyclohexyl(methylcarbamoyl)amino]phenyl}thiophene-2-carboxylic acid
組成式:C21 H23 Br N2 O6 S
SMILES:O=C(NC)N(c1cccc(c1)c2sc(c(OCC(=O)O)c2Br)C(=O)O)C3CCCCC3
InChi:InChI=1S/C21H23BrN2O6S/c1-23-21(29)24(13-7-3-2-4-8-13)14-9-5-6-12(10-14)18-16(22)17(30-11-15(25)26)19(31-18)20(27)28/h5-6,9-10,13H,2-4,7-8,11H2,1H3,(H,23,29)(H,25,26)(H,27,28)
定義日:2008-04-22
最終更新日:2011-06-04
識別子（ID）:4-bromo-3-(carboxymethoxy)-5-{3-[cyclohexyl(methylcarbamoyl)amino]phenyl}thiophene-2-carboxylic acid
4NZ
4NZ
表記:4-nitrobenzenesulfonamide
組成式:C6 H6 N2 O4 S
SMILES:O=S(=O)(N)c1ccc([N+]([O-])=O)cc1
InChi:InChI=1S/C6H6N2O4S/c7-13(11,12)6-3-1-5(2-4-6)8(9)10/h1-4H,(H2,7,11,12)
定義日:2010-04-01
最終更新日:2011-06-04
識別子（ID）:4-nitrobenzenesulfonamide
HV5
HV5
表記:TERT-BUTYLALANINE
組成式:C6 H13 N O2
SMILES:O=C(O)C(N)C(C)(C)C
InChi:InChI=1/C6H13NO2/c1-6(2,3)4(7)5(8)9/h4H,7H2,1-3H3,(H,8,9)/t4-/m1/s1/f/h8H
定義日:1999-07-08
最終更新日:2009-01-07
識別子（ID）:3-methyl-L-valine

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