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GW0
GW0
表記:{4-[({2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl}methyl)sulfanyl]-2-methylphenoxy}acetic acid
組成式:C21 H17 F4 N O3 S2
SMILES:O=C(O)COc3c(cc(SCc1sc(nc1C)c2cc(F)c(cc2)C(F)(F)F)cc3)C
InChi:InChI=1S/C21H17F4NO3S2/c1-11-7-14(4-6-17(11)29-9-19(27)28)30-10-18-12(2)26-20(31-18)13-3-5-15(16(22)8-13)21(23,24)25/h3-8H,9-10H2,1-2H3,(H,27,28)
別名:GW 0742
定義日:2011-09-02
最終更新日:2021-03-01
識別子（ID）:{4-[({2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl}methyl)sulfanyl]-2-methylphenoxy}acetic acid
1IQ
1IQ
表記:2-(4-ISOPROPYL-4-METHYL-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-2-YL)QUINOLINE-3-CARBOXYLIC ACID
組成式:C17 H17 N3 O3
SMILES:O=C(O)c2c(nc1ccccc1c2)C3=NC(C(=O)N3)(C(C)C)C
InChi:InChI=1S/C17H17N3O3/c1-9(2)17(3)16(23)19-14(20-17)13-11(15(21)22)8-10-6-4-5-7-12(10)18-13/h4-9H,1-3H3,(H,21,22)(H,19,20,23)/t17-/m1/s1
別名:IMAZAQUIN
定義日:2005-04-04
最終更新日:2021-03-01
識別子（ID）:2-[(4R)-4-methyl-4-(1-methylethyl)-5-oxo-4,5-dihydro-1H-imidazol-2-yl]quinoline-3-carboxylic acid
GW8
GW8
表記:1-(4-{methyl[2-({4-[(methylsulfonyl)methyl]phenyl}amino)pyrimidin-4-yl]amino}phenyl)-3-{3-[(4-methylpiperazin-1-yl)carbonyl]phenyl}urea
組成式:C32 H36 N8 O4 S
SMILES:O=C(N1CCN(C)CC1)c5cccc(NC(=O)Nc4ccc(N(c2nc(ncc2)Nc3ccc(cc3)CS(=O)(=O)C)C)cc4)c5
InChi:InChI=1S/C32H36N8O4S/c1-38-17-19-40(20-18-38)30(41)24-5-4-6-27(21-24)36-32(42)35-26-11-13-28(14-12-26)39(2)29-15-16-33-31(37-29)34-25-9-7-23(8-10-25)22-45(3,43)44/h4-16,21H,17-20,22H2,1-3H3,(H,33,34,37)(H2,35,36,42)
別名:GW830263A
定義日:2012-03-30
最終更新日:2021-03-01
識別子（ID）:1-(4-{methyl[2-({4-[(methylsulfonyl)methyl]phenyl}amino)pyrimidin-4-yl]amino}phenyl)-3-{3-[(4-methylpiperazin-1-yl)carbonyl]phenyl}urea
1KN
1KN
表記:(2S,3S,4R,5S)-2-(4-methoxyphenyl)-5-methylpyrrolidine-3,4-diol
組成式:C12 H17 N O3
SMILES:OC2C(c1ccc(OC)cc1)NC(C)C2O
InChi:InChI=1S/C12H17NO3/c1-7-11(14)12(15)10(13-7)8-3-5-9(16-2)6-4-8/h3-7,10-15H,1-2H3/t7-,10-,11+,12-/m0/s1
別名:N-desmethyl-4-epi-(+)-Codonopsinine
定義日:2013-03-08
最終更新日:2021-03-01
公開日:2013-09-18
識別子（ID）:(2S,3S,4R,5S)-2-(4-methoxyphenyl)-5-methylpyrrolidine-3,4-diol
GY5
GY5
表記:5-hydroxy-N-(2-methoxyethyl)-6-oxo-2-[(2S)-1-(phenoxyacetyl)pyrrolidin-2-yl]-1,6-dihydropyrimidine-4-carboxamide
組成式:C20 H24 N4 O6
SMILES:N1(CCCC1C2=NC(C(NCCOC)=O)=C(C(N2)=O)O)C(=O)COc3ccccc3
InChi:InChI=1S/C20H24N4O6/c1-29-11-9-21-19(27)16-17(26)20(28)23-18(22-16)14-8-5-10-24(14)15(25)12-30-13-6-3-2-4-7-13/h2-4,6-7,14,26H,5,8-12H2,1H3,(H,21,27)(H,22,23,28)/t14-/m0/s1
別名:SRI-29685
定義日:2017-06-09
最終更新日:2021-03-01
公開日:2017-12-27
識別子（ID）:5-hydroxy-N-(2-methoxyethyl)-6-oxo-2-[(2S)-1-(phenoxyacetyl)pyrrolidin-2-yl]-1,6-dihydropyrimidine-4-carboxamide
GY7
GY7
表記:2-[(2S)-1-(2,6-difluorobenzene-1-carbonyl)pyrrolidin-2-yl]-5-hydroxy-6-oxo-N-(2-phenylethyl)-1,6-dihydropyrimidine-4-carboxamide
組成式:C24 H22 F2 N4 O4
SMILES:c4(F)c(C(N3CCCC3C1=NC(=C(O)C(N1)=O)C(=O)NCCc2ccccc2)=O)c(ccc4)F
InChi:InChI=1S/C24H22F2N4O4/c25-15-8-4-9-16(26)18(15)24(34)30-13-5-10-17(30)21-28-19(20(31)23(33)29-21)22(32)27-12-11-14-6-2-1-3-7-14/h1-4,6-9,17,31H,5,10-13H2,(H,27,32)(H,28,29,33)/t17-/m0/s1
別名:SRI-29731
定義日:2017-07-11
最終更新日:2021-03-01
公開日:2017-12-27
識別子（ID）:2-[(2S)-1-(2,6-difluorobenzene-1-carbonyl)pyrrolidin-2-yl]-5-hydroxy-6-oxo-N-(2-phenylethyl)-1,6-dihydropyrimidine-4-carboxamide
1KX
1KX
表記:{(1S,4R)-4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]cyclopent-2-en-1-yl}methanol
組成式:C14 H18 N6 O
SMILES:n1c(c2ncn(c2nc1N)C3C=CC(CO)C3)NC4CC4
InChi:InChI=1S/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/t8-,10+/m1/s1
別名:Abacavir
定義日:2011-12-06
最終更新日:2021-03-01
識別子（ID）:{(1S,4R)-4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]cyclopent-2-en-1-yl}methanol
GY9
GY9
表記:2-{(2S)-1-[(2-chlorophenoxy)acetyl]pyrrolidin-2-yl}-5-hydroxy-6-oxo-N-(2-phenoxyethyl)-1,6-dihydropyrimidine-4-carboxamide
組成式:C25 H25 Cl N4 O6
SMILES:C=2(NC(C(=C(C(=O)NCCOc1ccccc1)N=2)O)=O)C4CCCN4C(COc3c(cccc3)Cl)=O
InChi:InChI=1S/C25H25ClN4O6/c26-17-9-4-5-11-19(17)36-15-20(31)30-13-6-10-18(30)23-28-21(22(32)25(34)29-23)24(33)27-12-14-35-16-7-2-1-3-8-16/h1-5,7-9,11,18,32H,6,10,12-15H2,(H,27,33)(H,28,29,34)/t18-/m0/s1
別名:SRI-29835
定義日:2017-06-22
最終更新日:2021-03-01
公開日:2018-01-17
識別子（ID）:2-{(2S)-1-[(2-chlorophenoxy)acetyl]pyrrolidin-2-yl}-5-hydroxy-6-oxo-N-(2-phenoxyethyl)-1,6-dihydropyrimidine-4-carboxamide
1LD
1LD
表記:5-fluorocytosine
組成式:C4 H4 F N3 O
SMILES:FC1=CNC(=O)N=C1N
InChi:InChI=1S/C4H4FN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9)
別名:4-amino-5-fluoropyrimidin-2(1H)-one
定義日:2013-03-18
最終更新日:2021-03-01
公開日:2014-03-19
識別子（ID）:4-amino-5-fluoropyrimidin-2(1H)-one
GYR
GYR
表記:{(2R)-1-[4-({3-METHYL-5-[(PHENYLSULFONYL)METHYL]PHENOXY}METHYL)BENZYL]PYRROLIDIN-2-YL}METHANOL
組成式:C27 H31 N O4 S
SMILES:O=S(=O)(c1ccccc1)Cc4cc(cc(OCc2ccc(cc2)CN3C(CCC3)CO)c4)C
InChi:InChI=1S/C27H31NO4S/c1-21-14-24(20-33(30,31)27-7-3-2-4-8-27)16-26(15-21)32-19-23-11-9-22(10-12-23)17-28-13-5-6-25(28)18-29/h2-4,7-12,14-16,25,29H,5-6,13,17-20H2,1H3/t25-/m1/s1
別名:PF-543
定義日:2014-10-05
最終更新日:2021-03-01
公開日:2014-10-15
識別子（ID）:{(2R)-1-[4-({3-methyl-5-[(phenylsulfonyl)methyl]phenoxy}methyl)benzyl]pyrrolidin-2-yl}methanol
1LP
1LP
表記:TRANYLCYPROMINE
組成式:C9 H10 O
SMILES:O=CC(c1ccccc1)C
InChi:InChI=1S/C9H10O/c1-8(7-10)9-5-3-2-4-6-9/h2-8H,1H3/t8-/m1/s1
別名:(2S)-2-PHENYLPROPANAL
定義日:2003-07-08
最終更新日:2021-03-01
識別子（ID）:(2S)-2-phenylpropanal
GZR
GZR
表記:1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
組成式:C25 H26 F N3 O2
SMILES:COc1cc(ccc1n2cnc(C)c2)C=C3CCCN([CH](C)c4ccc(F)cc4)C3=O
InChi:InChI=1S/C25H26FN3O2/c1-17-15-28(16-27-17)23-11-6-19(14-24(23)31-3)13-21-5-4-12-29(25(21)30)18(2)20-7-9-22(26)10-8-20/h6-11,13-16,18H,4-5,12H2,1-3H3/b21-13+/t18-/m0/s1
別名:E-2012
定義日:2020-10-15
最終更新日:2021-03-01
公開日:2021-01-27
識別子（ID）:1-[(1~{S})-1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
1MM
1MM
表記:METHYL 2-[({[(4-METHOXY-6-METHYL-1,3,5-TRIAZIN-2-YL)AMINO]CARBONYL}AMINO)SULFONYL]BENZOATE
組成式:C14 H15 N5 O6 S
SMILES:O=C(OC)c1ccccc1S(=O)(=O)NC(=O)Nc2nc(nc(OC)n2)C
InChi:InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21)
別名:METSULFURON METHYL
定義日:2004-07-01
最終更新日:2021-03-01
識別子（ID）:methyl 2-{[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]sulfamoyl}benzoate
0UT
0UT
表記:hydroxy(diphenyl)acetic acid
組成式:C14 H12 O3
SMILES:O=C(O)C(O)(c1ccccc1)c2ccccc2
InChi:InChI=1S/C14H12O3/c15-13(16)14(17,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,17H,(H,15,16)
別名:Benzillic acid
定義日:2012-06-22
最終更新日:2021-03-01
公開日:2013-10-30
識別子（ID）:hydroxy(diphenyl)acetic acid
0V4
0V4
表記:(4R,5R,6R,6aS,9S,9aE,10aR)-5-hydroxy-9-(methoxymethyl)-6,10a-dimethyl-3-(propan-2-yl)-1,2,4,5,6,6a,7,8,9,10a-decahydrodicyclopenta[a,d][8]annulen-4-yl alpha-D-glucopyranoside
組成式:C27 H44 O8
SMILES:O(C3C1=C(C(C)C)CCC1(C=C2C(COC)CCC2C(C3O)C)C)C4OC(C(O)C(O)C4O)CO
InChi:InChI=1S/C27H44O8/c1-13(2)16-8-9-27(4)10-18-15(12-33-5)6-7-17(18)14(3)21(29)25(20(16)27)35-26-24(32)23(31)22(30)19(11-28)34-26/h10,13-15,17,19,21-26,28-32H,6-9,11-12H2,1-5H3/b18-10-/t14-,15-,17+,19-,21-,22-,23+,24-,25-,26-,27-/m1/s1
別名:16-O-Me-Fusicoccin H
定義日:2012-06-28
最終更新日:2021-03-01
公開日:2013-05-08
識別子（ID）:(4R,5R,6R,6aS,9S,9aE,10aR)-5-hydroxy-9-(methoxymethyl)-6,10a-dimethyl-3-(propan-2-yl)-1,2,4,5,6,6a,7,8,9,10a-decahydrodicyclopenta[a,d][8]annulen-4-yl alpha-D-glucopyranoside
0VT
0VT
表記:6-methylhept-5-en-2-one
組成式:C8 H14 O
SMILES:O=C(C)CCC=C(/C)C
InChi:InChI=1S/C8H14O/c1-7(2)5-4-6-8(3)9/h5H,4,6H2,1-3H3
別名:6-methyl-5-hepten-2-one
定義日:2012-07-13
最終更新日:2021-03-01
公開日:2012-12-28
識別子（ID）:6-methylhept-5-en-2-one
0W3
0W3
表記:(4R,6S,8S,12R,14R,16Z,18R,19R,20S,21S)-19,21-dihydroxy-22-{(2S,2'R,5S,5'S)-5'-[(1R)-1-hydroxyethyl]-2,5'-dimethyloctahydro-2,2'-bifuran-5-yl}-4,6,8,12,14,18,20-heptamethyl-9,11-dioxodocos-16-enoic acid
組成式:C41 H72 O9
SMILES:O=C(O)CCC(C)CC(C)CC(C(=O)CC(=O)C(C)CC(C)C/C=CC(C)C(O)C(C)C(O)CC2OC(C1OC(CC1)(C(O)C)C)(C)CC2)C
InChi:InChI=1S/C41H72O9/c1-25(21-29(5)34(43)24-35(44)30(6)22-27(3)20-26(2)14-15-38(46)47)12-11-13-28(4)39(48)31(7)36(45)23-33-16-18-41(10,49-33)37-17-19-40(9,50-37)32(8)42/h11,13,25-33,36-37,39,42,45,48H,12,14-24H2,1-10H3,(H,46,47)/b13-11-/t25-,26-,27+,28-,29-,30+,31+,32-,33+,36+,37-,39-,40+,41+/m1/s1
別名:Ionomycin
定義日:2012-07-17
最終更新日:2021-03-01
公開日:2013-03-20
識別子（ID）:(4R,6S,8S,12R,14R,16Z,18R,19R,20S,21S)-19,21-dihydroxy-22-{(2S,2'R,5S,5'S)-5'-[(1R)-1-hydroxyethyl]-2,5'-dimethyloctahydro-2,2'-bifuran-5-yl}-4,6,8,12,14,18,20-heptamethyl-9,11-dioxodocos-16-enoic acid
H1N
H1N
表記:N-[2-OXO-3-((E)-PHENYL{[4-(PIPERIDIN-1-YLMETHYL)PHENYL]IMINO}METHYL)-2,6-DIHYDRO-1H-INDOL-5-YL]ETHANESULFONAMIDE
組成式:C29 H32 N4 O3 S
SMILES:O=S(=O)(Nc1ccc2c(c1)C(C(=O)N2)C(=N/c3ccc(cc3)CN4CCCCC4)/c5ccccc5)CC
InChi:InChI=1S/C29H32N4O3S/c1-2-37(35,36)32-24-15-16-26-25(19-24)27(29(34)31-26)28(22-9-5-3-6-10-22)30-23-13-11-21(12-14-23)20-33-17-7-4-8-18-33/h3,5-6,9-16,19,27,32H,2,4,7-8,17-18,20H2,1H3,(H,31,34)/b30-28+/t27-/m0/s1
別名:HESPERADIN
定義日:2004-12-15
最終更新日:2021-03-01
識別子（ID）:N-{(3S)-2-oxo-3-[(Z)-phenyl{[4-(piperidin-1-ylmethyl)phenyl]imino}methyl]-2,3-dihydro-1H-indol-5-yl}ethanesulfonamide
0WM
0WM
表記:(2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[(3S)-tetrahydrofuran-3-yloxy]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide
組成式:C24 H25 Cl F N5 O3
SMILES:Fc1ccc(cc1Cl)Nc4ncnc3cc(OC2CCOC2)c(cc34)NC(=O)/C=C/CN(C)C
InChi:InChI=1S/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/b4-3+/t16-/m0/s1
別名:Afatinib
定義日:2012-07-26
最終更新日:2021-03-01
公開日:2012-08-24
識別子（ID）:(2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[(3S)-tetrahydrofuran-3-yloxy]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide
0XE
0XE
表記:5,6-dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yl beta-D-glucopyranosiduronic acid
組成式:C21 H18 O11
SMILES:O=C(O)C4OC(Oc3c(O)c(O)c2c(OC(c1ccccc1)=CC2=O)c3)C(O)C(O)C4O
InChi:InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1
別名:Baicalin
定義日:2012-09-14
最終更新日:2021-03-01
公開日:2012-11-23
識別子（ID）:5,6-dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yl beta-D-glucopyranosiduronic acid
H2V
H2V
表記:S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] aminoethanethioate
組成式:C13 H26 N3 O8 P S
SMILES:O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O)CN
InChi:InChI=1S/C13H26N3O8PS/c1-13(2,8-24-25(21,22)23)11(19)12(20)16-4-3-9(17)15-5-6-26-10(18)7-14/h11,19H,3-8,14H2,1-2H3,(H,15,17)(H,16,20)(H2,21,22,23)/t11-/m1/s1
別名:S-glycyl-4'-phosphopantetheine
定義日:2012-09-21
最終更新日:2021-03-01
公開日:2013-03-06
識別子（ID）:S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] aminoethanethioate
0XR
0XR
表記:ethyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
組成式:C11 H12 O4
SMILES:O=C(OCC)C=Cc1cc(O)c(O)cc1
InChi:InChI=1S/C11H12O4/c1-2-15-11(14)6-4-8-3-5-9(12)10(13)7-8/h3-7,12-13H,2H2,1H3/b6-4+
別名:ethyl caffeate
定義日:2012-08-31
最終更新日:2021-03-01
公開日:2012-10-19
識別子（ID）:ethyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
H37
H37
表記:D-phenylalanyl-N-[(3S)-6-carbamimidamido-1-chloro-2-oxohexan-3-yl]-L-phenylalaninamide
組成式:C25 H33 Cl N6 O3
SMILES:ClCC(=O)C(NC(=O)C(NC(=O)C(N)Cc1ccccc1)Cc2ccccc2)CCCNC(=[N@H])N
InChi:InChI=1S/C25H33ClN6O3/c26-16-22(33)20(12-7-13-30-25(28)29)31-24(35)21(15-18-10-5-2-6-11-18)32-23(34)19(27)14-17-8-3-1-4-9-17/h1-6,8-11,19-21H,7,12-16,27H2,(H,31,35)(H,32,34)(H4,28,29,30)/t19-,20+,21+/m1/s1
別名:FFRCK
定義日:2010-11-09
最終更新日:2021-03-01
識別子（ID）:D-phenylalanyl-N-[(3S)-6-carbamimidamido-1-chloro-2-oxohexan-3-yl]-L-phenylalaninamide
0YR
0YR
表記:(2R,3R,4R)-N,2,3,4,5-pentakis(oxidanyl)pentanamide
組成式:C5 H11 N O6
SMILES:O=C(NO)C(O)C(O)C(O)CO
InChi:InChI=1S/C5H11NO6/c7-1-2(8)3(9)4(10)5(11)6-12/h2-4,7-10,12H,1H2,(H,6,11)/t2-,3-,4-/m1/s1
別名:D-ribonohydroxamate
定義日:2012-09-17
最終更新日:2021-03-01
公開日:2012-10-26
識別子（ID）:(2R,3R,4R)-N,2,3,4,5-pentahydroxypentanamide (non-preferred name)
0YS
0YS
表記:(5R)-2-[(1S,2R)-2-amino-2-carboxy-1-hydroxyethyl]-5-{(2S)-2-carboxy-2-[(3,5-dichloro-4-hydroxybenzoyl)amino]ethyl}-L-proline
組成式:C18 H21 Cl2 N3 O9
SMILES:O=C(O)C(N)C(O)C2(C(=O)O)NC(CC(NC(=O)c1cc(Cl)c(O)c(Cl)c1)C(=O)O)CC2
InChi:InChI=1S/C18H21Cl2N3O9/c19-8-3-6(4-9(20)12(8)24)14(26)22-10(15(27)28)5-7-1-2-18(23-7,17(31)32)13(25)11(21)16(29)30/h3-4,7,10-11,13,23-25H,1-2,5,21H2,(H,22,26)(H,27,28)(H,29,30)(H,31,32)/t7-,10+,11-,13+,18-/m1/s1
別名:(-)-kaitocephalin
定義日:2012-09-17
最終更新日:2021-03-01
公開日:2012-10-12
識別子（ID）:(5R)-2-[(1S,2R)-2-amino-2-carboxy-1-hydroxyethyl]-5-{(2S)-2-carboxy-2-[(3,5-dichloro-4-hydroxybenzoyl)amino]ethyl}-L-proline

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件を2024-08-14に公開中

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