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RFX
RFX
表記:(3R)-N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
組成式:C17 H18 F3 N O
SMILES:FC(F)(F)c2ccc(OC(c1ccccc1)CCNC)cc2
InChi:InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3/t16-/m1/s1
別名:Fluoxetine
定義日:2009-04-03
最終更新日:2021-03-01
識別子（ID）:(3R)-N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
ZEZ
ZEZ
表記:(2Z)-2-methyl-4-(9H-purin-6-ylamino)but-2-en-1-ol
組成式:C10 H13 N5 O
SMILES:n2c1c(ncn1)c(nc2)NC/C=C(/C)CO
InChi:InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2-
別名:CIS-ZEATIN
定義日:2008-03-03
最終更新日:2021-03-01
識別子（ID）:(2Z)-2-methyl-4-(9H-purin-6-ylamino)but-2-en-1-ol
R21
R21
表記:2-(3-chloro-4-hydroxyphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
組成式:C16 H17 Cl N2 O4 S
SMILES:Clc1cc(ccc1O)CC(=O)NCCc2ccc(cc2)S(=O)(=O)N
InChi:InChI=1S/C16H17ClN2O4S/c17-14-9-12(3-6-15(14)20)10-16(21)19-8-7-11-1-4-13(5-2-11)24(18,22)23/h1-6,9,20H,7-8,10H2,(H,19,21)(H2,18,22,23)
別名:2-(3-chloro-4-hydroxyphenyl)-N-(4-sulfamoylphenethyl)acetamide
定義日:2010-06-14
最終更新日:2021-03-01
識別子（ID）:2-(3-chloro-4-hydroxyphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
TI3
TI3
表記:[(2S)-2-SULFANYL-3-PHENYLPROPANOYL]-GLY-(5-PHENYLPROLINE)
組成式:C22 H24 N2 O4 S
SMILES:O=C(N2C(C(=O)O)CCC2c1ccccc1)CNC(=O)C(S)Cc3ccccc3
InChi:InChI=1S/C22H24N2O4S/c25-20(14-23-21(26)19(29)13-15-7-3-1-4-8-15)24-17(11-12-18(24)22(27)28)16-9-5-2-6-10-16/h1-10,17-19,29H,11-14H2,(H,23,26)(H,27,28)/t17-,18+,19+/m1/s1
別名:RB106
定義日:1999-07-08
最終更新日:2021-03-01
識別子（ID）:N-[(2S)-3-phenyl-2-sulfanylpropanoyl]glycyl-(5R)-5-phenyl-L-proline
YC2
YC2
表記:N-{[(1S)-1-carboxy-5-{[(4-iodophenyl)carbonyl]amino}pentyl]carbamoyl}-L-glutamic acid
組成式:C19 H24 I N3 O8
SMILES:O=C(c1ccc(I)cc1)NCCCCC(C(=O)O)NC(=O)NC(C(=O)O)CCC(=O)O
InChi:InChI=1S/C19H24IN3O8/c20-12-6-4-11(5-7-12)16(26)21-10-2-1-3-13(17(27)28)22-19(31)23-14(18(29)30)8-9-15(24)25/h4-7,13-14H,1-3,8-10H2,(H,21,26)(H,24,25)(H,27,28)(H,29,30)(H2,22,23,31)/t13-,14-/m0/s1
別名:(S)-2-(3-((S)-1-carboxy-(4-iodobenzamido)pentyl)ureido)pentanedioic acid
定義日:2008-06-05
最終更新日:2021-03-01
識別子（ID）:N-{[(1S)-1-carboxy-5-{[(4-iodophenyl)carbonyl]amino}pentyl]carbamoyl}-L-glutamic acid
R27
R27
表記:N'-[(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-5,19-dihydroxy-3-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl}-14,16-dimethoxy-4,10,12,18-tetramethyl-1,20,21-trioxo-8-(prop-2-en-1-yl)-1,3,4,5,6,8,11,12,13,14,15,16,17,18,19,20,21,23,24,25,26,26a-docosahydro-7H-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosin-7-ylidene]acetohydrazide
組成式:C46 H73 N3 O12
SMILES:C4C(C=C(/C)C3C(C)C(CC(=NNC(=O)C)C(C=C(CC(C)CC(OC)C1C(OC)CC(C(O1)(O)C(C(N2C(CCCC2)C(O3)=O)=O)=O)C)C)C[C@H]=C)O)CCC(C4OC)O
InChi:InChI=1S/C46H73N3O12/c1-11-14-33-20-26(2)19-27(3)21-39(58-9)42-40(59-10)23-29(5)46(56,61-42)43(53)44(54)49-18-13-12-15-35(49)45(55)60-41(30(6)37(52)25-34(33)48-47-31(7)50)28(4)22-32-16-17-36(51)38(24-32)57-8/h11,20,22,27,29-30,32-33,35-42,51-52,56H,1,12-19,21,23-25H2,2-10H3,(H,47,50)/b26-20+,28-22+,48-34-/t27-,29+,30+,32-,33+,35-,36+,37-,38+,39-,40-,41+,42+,46+/m0/s1
別名:APX879
定義日:2020-01-23
最終更新日:2021-03-01
公開日:2020-12-16
識別子（ID）:N'-[(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-5,19-dihydroxy-3-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl}-14,16-dimethoxy-4,10,12,18-tetramethyl-1,20,21-trioxo-8-(prop-2-en-1-yl)-1,3,4,5,6,8,11,12,13,14,15,16,17,18,19,20,21,23,24,25,26,26a-docosahydro-7H-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosin-7-ylidene]acetohydrazide
5LY
5LY
表記:1-[[(2~{R},4~{R})-2-[2-chloranyl-4-(4-chloranylphenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
組成式:C19 H17 Cl2 N3 O3
SMILES:C[CH]1CO[C](Cn2cncn2)(O1)c3ccc(Oc4ccc(Cl)cc4)cc3Cl
InChi:InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3/t13-,19+/m1/s1
別名:Difenoconazole
定義日:2015-10-21
最終更新日:2021-03-01
公開日:2016-02-10
識別子（ID）:1-[[(2~{R},4~{R})-2-[2-chloranyl-4-(4-chloranylphenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
5LZ
5LZ
表記:1-[[(2~{S},4~{R})-2-[2-chloranyl-4-(4-chloranylphenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
組成式:C19 H17 Cl2 N3 O3
SMILES:C[CH]1CO[C](Cn2cncn2)(O1)c3ccc(Oc4ccc(Cl)cc4)cc3Cl
InChi:InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3/t13-,19-/m1/s1
別名:Difenoconazole
定義日:2015-10-21
最終更新日:2021-03-01
公開日:2016-02-10
識別子（ID）:1-[[(2~{S},4~{R})-2-[2-chloranyl-4-(4-chloranylphenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
NRN
NRN
表記:(1S,2R,3S,4R)-4-(6-aminopurin-9-yl)cyclopentane-1,2,3-triol
組成式:C10 H13 N5 O3
SMILES:Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](O)[CH]3O
InChi:InChI=1S/C10H13N5O3/c11-9-6-10(13-2-12-9)15(3-14-6)4-1-5(16)8(18)7(4)17/h2-5,7-8,16-18H,1H2,(H2,11,12,13)/t4-,5+,7+,8-/m1/s1
別名:noraristeromycin
定義日:2015-07-31
最終更新日:2021-03-01
公開日:2016-07-27
識別子（ID）:(1S,2R,3S,4R)-4-(6-aminopurin-9-yl)cyclopentane-1,2,3-triol
SA2
SA2
表記:(3R)-4-[(4-CARBOXYBUTANOYL)OXY]-N-[(1E)-3-OXOPROP-1-EN-1-YL]-3-SULFINO-D-VALINE
組成式:C13 H19 N O9 S
SMILES:O=C(OCC(S(=O)O)(C(C(=O)O)NC=CC=O)C)CCCC(=O)O
InChi:InChI=1S/C13H19NO9S/c1-13(24(21)22,11(12(19)20)14-6-3-7-15)8-23-10(18)5-2-4-9(16)17/h3,6-7,11,14H,2,4-5,8H2,1H3,(H,16,17)(H,19,20)(H,21,22)/b6-3+/t11-,13-/m0/s1
別名:4-AZA-5-CARBOXY-6-SULFENATE-6-METHYL-8-OXA-9-OXO-TRIS-2-TRANS-DECENEDIOIC ACID
定義日:2006-06-09
最終更新日:2021-03-01
識別子（ID）:(3R)-4-[(4-carboxybutanoyl)oxy]-N-[(1E)-3-oxoprop-1-en-1-yl]-3-sulfino-D-valine
RUR
RUR
表記:[3,3'-(7,12-diethyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)dipropanoato(2-)]ruthenium
組成式:C34 H36 N4 O4 Ru
SMILES:O=C(O)CCC1=C(C2=Cc7c(c(c6C=C8N3=C(C=C4C(=C(C5=CC1=N2[Ru]3(N45)n67)CCC(=O)O)C)C(=C8CC)C)C)CC)C
InChi:InChI=1S/C34H38N4O4.Ru/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25
別名:MESOPORPHYRIN IX CONTAINING RU
定義日:2010-03-23
最終更新日:2021-03-01
識別子（ID）:[3,3'-(7,12-diethyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)dipropanoato(2-)]ruthenium
YCL
YCL
表記:2-{[(2S)-1-amino-5-{[(1Z)-2-chloroethanimidoyl]amino}-1-oxopentan-2-yl]carbamoyl}benzoic acid
組成式:C15 H19 Cl N4 O4
SMILES:ClCC(=[N@H])NCCCC(C(=O)N)NC(=O)c1ccccc1C(=O)O
InChi:InChI=1S/C15H19ClN4O4/c16-8-12(17)19-7-3-6-11(13(18)21)20-14(22)9-4-1-2-5-10(9)15(23)24/h1-2,4-5,11H,3,6-8H2,(H2,17,19)(H2,18,21)(H,20,22)(H,23,24)/t11-/m0/s1
別名:o-Cl-amidine
定義日:2011-08-08
最終更新日:2021-03-01
識別子（ID）:2-{[(2S)-1-amino-5-{[(1Z)-2-chloroethanimidoyl]amino}-1-oxopentan-2-yl]carbamoyl}benzoic acid
QO4
QO4
表記:5-{[(2S)-1-(3-oxo-3-{4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}propoxy)propan-2-yl]amino}-4-(trifluoromethyl)pyridazin-3(2H)-one
組成式:C20 H23 F6 N7 O3
SMILES:C(CC(=O)N1CCN(CC1)c2ncc(C(F)(F)F)cn2)OCC(C)NC3=C(C(=O)NN=C3)C(F)(F)F
InChi:InChI=1S/C20H23F6N7O3/c1-12(30-14-10-29-31-17(35)16(14)20(24,25)26)11-36-7-2-15(34)32-3-5-33(6-4-32)18-27-8-13(9-28-18)19(21,22)23/h8-10,12H,2-7,11H2,1H3,(H2,30,31,35)/t12-/m0/s1
別名:RBN-2397
定義日:2019-11-27
最終更新日:2021-03-01
公開日:2020-12-16
識別子（ID）:5-{[(2S)-1-(3-oxo-3-{4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}propoxy)propan-2-yl]amino}-4-(trifluoromethyl)pyridazin-3(2H)-one
XDM
XDM
表記:~{N}-[(3-chlorophenyl)methyl]-4-ethanoyl-3-ethyl-5-methyl-1~{H}-pyrrole-2-carboxamide
組成式:C17 H19 Cl N2 O2
SMILES:CCc1c([nH]c(C)c1C(C)=O)C(=O)NCc2cccc(Cl)c2
InChi:InChI=1S/C17H19ClN2O2/c1-4-14-15(11(3)21)10(2)20-16(14)17(22)19-9-12-6-5-7-13(18)8-12/h5-8,20H,4,9H2,1-3H3,(H,19,22)
別名:XDM1
定義日:2016-08-13
最終更新日:2021-03-01
公開日:2017-08-16
識別子（ID）:~{N}-[(3-chlorophenyl)methyl]-4-ethanoyl-3-ethyl-5-methyl-1~{H}-pyrrole-2-carboxamide
TIM
TIM
表記:(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol
組成式:C13 H24 N4 O3 S
SMILES:OC(COc1nsnc1N2CCOCC2)CNC(C)(C)C
InChi:InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3/t10-/m0/s1
別名:Timolol maleate
定義日:2008-05-22
最終更新日:2021-03-01
識別子（ID）:(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol
W01
W01
表記:2,6-DIMETHYL-1-(3-[3-METHYL-5-ISOXAZOLYL]-PROPANYL)-4-[2N-METHYL-2H-TETRAZOL-5-YL]-PHENOL
組成式:C17 H21 N5 O2
SMILES:n1n(nnc1c3cc(c(OCCCc2onc(c2)C)c(c3)C)C)C
InChi:InChI=1S/C17H21N5O2/c1-11-8-14(17-18-21-22(4)19-17)9-12(2)16(11)23-7-5-6-15-10-13(3)20-24-15/h8-10H,5-7H2,1-4H3
別名:WIN61209
定義日:1999-07-08
最終更新日:2021-03-01
識別子（ID）:5-{3,5-dimethyl-4-[3-(3-methylisoxazol-5-yl)propoxy]phenyl}-2-methyl-2H-tetrazole
W02
W02
表記:2,6-DIMETHYL-1-(3-[3-METHYL-5-ISOXAZOLYL]-PROPANYL)-4-[4-METHYL-2H-TETRAZOL-2-YL]-PHENOL
組成式:C17 H21 N5 O2
SMILES:n1c(nnn1c3cc(c(OCCCc2onc(c2)C)c(c3)C)C)C
InChi:InChI=1S/C17H21N5O2/c1-11-8-15(22-19-14(4)18-21-22)9-12(2)17(11)23-7-5-6-16-10-13(3)20-24-16/h8-10H,5-7H2,1-4H3
別名:WIN68934
定義日:1999-07-20
最終更新日:2021-03-01
識別子（ID）:2-{3,5-dimethyl-4-[3-(3-methylisoxazol-5-yl)propoxy]phenyl}-5-methyl-2H-tetrazole
TIO
TIO
表記:(2-MERCAPTOMETHYL-3-PHENYL-PROPIONYL)-GLYCINE
組成式:C12 H15 N O3 S
SMILES:O=C(O)CNC(=O)C(CS)Cc1ccccc1
InChi:InChI=1S/C12H15NO3S/c14-11(15)7-13-12(16)10(8-17)6-9-4-2-1-3-5-9/h1-5,10,17H,6-8H2,(H,13,16)(H,14,15)/t10-/m1/s1
別名:THIORPHAN
定義日:1999-12-20
最終更新日:2021-03-01
識別子（ID）:N-[(2S)-2-benzyl-3-sulfanylpropanoyl]glycine
UC1
UC1
表記:2-METHYL-FURAN-3-CARBOTHIOIC ACID [4-CHLORO-3-(3-METHYL-BUT-2-ENYLOXY)-PHENYL]-AMIDE
組成式:C17 H18 Cl N O2 S
SMILES:S=C(Nc1ccc(Cl)c(OCC=C(/C)C)c1)c2c(occ2)C
InChi:InChI=1S/C17H18ClNO2S/c1-11(2)6-8-21-16-10-13(4-5-15(16)18)19-17(22)14-7-9-20-12(14)3/h4-7,9-10H,8H2,1-3H3,(H,19,22)
別名:UC781
定義日:1999-07-08
最終更新日:2021-03-01
識別子（ID）:N-{4-chloro-3-[(3-methylbut-2-en-1-yl)oxy]phenyl}-2-methylfuran-3-carbothioamide
WZC
WZC
表記:(13ALPHA,14BETA,17ALPHA)-3-HYDROXY-2-METHOXYESTRA-1,3,5(10)-TRIEN-17-YL SULFAMATE
組成式:C19 H27 N O5 S
SMILES:O=S(=O)(OC4CCC3C2C(c1cc(OC)c(O)cc1CC2)CCC34C)N
InChi:InChI=1S/C19H27NO5S/c1-19-8-7-12-13(15(19)5-6-18(19)25-26(20,22)23)4-3-11-9-16(21)17(24-2)10-14(11)12/h9-10,12-13,15,18,21H,3-8H2,1-2H3,(H2,20,22,23)/t12-,13+,15-,18-,19-/m0/s1
別名:2-METHOXYESTRADIOL 17-O-SULFAMATE
定義日:2009-11-23
最終更新日:2021-03-01
識別子（ID）:(13alpha,14beta,17alpha)-3-hydroxy-2-methoxyestra-1,3,5(10)-trien-17-yl sulfamate
SP7
SP7
表記:N-{(1S)-3-[(4-aminobutyl)amino]-1-methylpropyl}acetamide
組成式:C10 H23 N3 O
SMILES:O=C(NC(CCNCCCCN)C)C
InChi:InChI=1S/C10H23N3O/c1-9(13-10(2)14)5-8-12-7-4-3-6-11/h9,12H,3-8,11H2,1-2H3,(H,13,14)/t9-/m0/s1
別名:S-N1-AcMeSpermidine
定義日:2008-03-31
最終更新日:2021-03-01
識別子（ID）:N-{(1S)-3-[(4-aminobutyl)amino]-1-methylpropyl}acetamide
TIV
TIV
表記:(3R,4R)-3-(5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-1-yl)-4-(1H-indol-3-yl)pyrrolidine-2,5-dione
組成式:C23 H19 N3 O2
SMILES:O=C1NC(=O)[CH]([CH]1c2c[nH]c3ccccc23)c4cn5CCCc6cccc4c56
InChi:InChI=1S/C23H19N3O2/c27-22-19(16-11-24-18-9-2-1-7-14(16)18)20(23(28)25-22)17-12-26-10-4-6-13-5-3-8-15(17)21(13)26/h1-3,5,7-9,11-12,19-20,24H,4,6,10H2,(H,25,27,28)/t19-,20-/m0/s1
別名:Tivantinib
定義日:2015-10-20
最終更新日:2021-03-01
公開日:2015-11-04
SP8
SP8
表記:N-{(1S)-3-[(4-aminobutyl)amino]-1-methylpropyl}benzamide
組成式:C15 H25 N3 O
SMILES:O=C(NC(C)CCNCCCCN)c1ccccc1
InChi:InChI=1S/C15H25N3O/c1-13(9-12-17-11-6-5-10-16)18-15(19)14-7-3-2-4-8-14/h2-4,7-8,13,17H,5-6,9-12,16H2,1H3,(H,18,19)/t13-/m0/s1
別名:S-Bz-MeSpermidine
定義日:2008-03-31
最終更新日:2021-03-01
識別子（ID）:N-{(1S)-3-[(4-aminobutyl)amino]-1-methylpropyl}benzamide
SP9
SP9
表記:N-{(1R)-3-[(4-aminobutyl)amino]-1-methylpropyl}benzamide
組成式:C15 H25 N3 O
SMILES:O=C(NC(C)CCNCCCCN)c1ccccc1
InChi:InChI=1S/C15H25N3O/c1-13(9-12-17-11-6-5-10-16)18-15(19)14-7-3-2-4-8-14/h2-4,7-8,13,17H,5-6,9-12,16H2,1H3,(H,18,19)/t13-/m1/s1
別名:R-Bz-MeSpermidine
定義日:2008-03-31
最終更新日:2021-03-01
識別子（ID）:N-{(1R)-3-[(4-aminobutyl)amino]-1-methylpropyl}benzamide
TXF
TXF
表記:(Z)-4-(1-{4-[2-(DIMETHYLAMINO)ETHOXY]PHENYL}-5-HYDROXY-2-PHENYLPENT-1-ENYL)PHENOL
組成式:C27 H31 N O3
SMILES:O(c1ccc(cc1)/C(c2ccc(O)cc2)=C(c3ccccc3)CCCO)CCN(C)C
InChi:InChI=1S/C27H31NO3/c1-28(2)18-20-31-25-16-12-23(13-17-25)27(22-10-14-24(30)15-11-22)26(9-6-19-29)21-7-4-3-5-8-21/h3-5,7-8,10-17,29-30H,6,9,18-20H2,1-2H3/b27-26-
別名:GSK5182
定義日:2005-11-16
最終更新日:2021-03-01
識別子（ID）:4-[(1Z)-1-{4-[2-(dimethylamino)ethoxy]phenyl}-5-hydroxy-2-phenylpent-1-en-1-yl]phenol

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件を2024-08-14に公開中

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