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DQP
DQP
表記:{5-chloro-2-[(pentabromobenzyl)carbamoyl]phenoxy}acetic acid
組成式:C16 H9 Br5 Cl N O4
SMILES:Brc1c(c(Br)c(Br)c(Br)c1Br)CNC(=O)c2ccc(Cl)cc2OCC(=O)O
InChi:InChI=1S/C16H9Br5ClNO4/c17-11-8(12(18)14(20)15(21)13(11)19)4-23-16(26)7-2-1-6(22)3-9(7)27-5-10(24)25/h1-3H,4-5H2,(H,23,26)(H,24,25)
定義日:2015-01-15
最終更新日:2016-10-07
公開日:2016-10-12
識別子（ID）:{5-chloro-2-[(pentabromobenzyl)carbamoyl]phenoxy}acetic acid
64N
64N
表記:5'-[2,6-dichloro-4-(propanoylamino)phenoxy]-2'-hydroxybiphenyl-4-carboxamide
組成式:C22 H18 Cl2 N2 O4
SMILES:c3c(ccc(c1cc(ccc1O)Oc2c(cc(NC(=O)CC)cc2Cl)Cl)c3)C(N)=O
InChi:InChI=1S/C22H18Cl2N2O4/c1-2-20(28)26-14-9-17(23)21(18(24)10-14)30-15-7-8-19(27)16(11-15)12-3-5-13(6-4-12)22(25)29/h3-11,27H,2H2,1H3,(H2,25,29)(H,26,28)
定義日:2016-01-25
最終更新日:2016-05-13
公開日:2016-05-18
識別子（ID）:5'-[2,6-dichloro-4-(propanoylamino)phenoxy]-2'-hydroxybiphenyl-4-carboxamide
3JW
3JW
表記:Baricitinib
組成式:C16 H17 N7 O2 S
SMILES:O=S(=O)(N4CC(n3ncc(c2ncnc1c2ccn1)c3)(C4)CC#N)CC
InChi:InChI=1S/C16H17N7O2S/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20)
定義日:2014-08-28
最終更新日:2014-09-05
公開日:2014-09-10
識別子（ID）:{1-(ethylsulfonyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]azetidin-3-yl}acetonitrile
F46
F46
表記:N-[2-fluoro-5-({9-[2-(morpholin-4-yl)ethoxy]-11-oxo-6,11-dihydrodibenzo[b,e]oxepin-3-yl}amino)phenyl]benzamide
組成式:C33 H30 F N3 O5
SMILES:Fc2ccc(cc2NC(=O)c1ccccc1)Nc5ccc6C(=O)c4cc(OCCN3CCOCC3)ccc4COc6c5
InChi:InChI=1S/C33H30FN3O5/c34-29-11-8-24(18-30(29)36-33(39)22-4-2-1-3-5-22)35-25-7-10-27-31(19-25)42-21-23-6-9-26(20-28(23)32(27)38)41-17-14-37-12-15-40-16-13-37/h1-11,18-20,35H,12-17,21H2,(H,36,39)
定義日:2011-12-15
最終更新日:2013-10-25
公開日:2013-10-30
識別子（ID）:N-[2-fluoro-5-({9-[2-(morpholin-4-yl)ethoxy]-11-oxo-6,11-dihydrodibenzo[b,e]oxepin-3-yl}amino)phenyl]benzamide
L0H
L0H
表記:N-[3-(1H-BENZIMIDAZOL-2-YL)-1H-PYRAZOL-4-YL]BENZAMIDE
組成式:C17 H13 N5 O
SMILES:O=C(c1ccccc1)Nc4cnnc4c2nc3c(n2)cccc3
InChi:InChI=1S/C17H13N5O/c23-17(11-6-2-1-3-7-11)21-14-10-18-22-15(14)16-19-12-8-4-5-9-13(12)20-16/h1-10H,(H,18,22)(H,19,20)(H,21,23)
定義日:2008-10-17
最終更新日:2012-05-09
識別子（ID）:N-[3-(1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]benzamide
3FX
3FX
表記:(2R)-3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic acid
組成式:C9 H19 N O4 S
SMILES:O=S(=O)(O)CC(O)CNC1CCCCC1
InChi:InChI=1S/C9H19NO4S/c11-9(7-15(12,13)14)6-10-8-4-2-1-3-5-8/h8-11H,1-7H2,(H,12,13,14)/t9-/m1/s1
定義日:2011-06-17
最終更新日:2011-07-29
識別子（ID）:(2R)-3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic acid
VGJ
VGJ
表記:(3R,7S,11S)-3,7,11,15-tetramethylhexadecanoic acid
組成式:C20 H40 O2
SMILES:O=C(O)CC(CCCC(C)CCCC(C)CCCC(C)C)C
InChi:InChI=1S/C20H40O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h16-19H,6-15H2,1-5H3,(H,21,22)/t17-,18-,19+/m0/s1
定義日:2009-06-30
最終更新日:2011-06-04
識別子（ID）:(3R,7S,11S)-3,7,11,15-tetramethylhexadecanoic acid
5UA
5UA
表記:5'-O-CARBOXY-2'-DEOXYADENOSINE
組成式:C11 H13 N5 O5
SMILES:O=C(O)OCC3OC(n2cnc1c(ncnc12)N)CC3O
InChi:InChI=1S/C11H13N5O5/c12-9-8-10(14-3-13-9)16(4-15-8)7-1-5(17)6(21-7)2-20-11(18)19/h3-7,17H,1-2H2,(H,18,19)(H2,12,13,14)/t5-,6+,7+/m0/s1
定義日:2010-04-25
最終更新日:2011-06-04
識別子（ID）:5'-O-carboxy-2'-deoxyadenosine
88Z
88Z
表記:N-(3-fluoro-4-{[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy}phenyl)-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
組成式:C34 H34 F2 N4 O6
SMILES:COc1cc2c(Oc3ccc(NC(=O)C4(CC4)C(=O)Nc5ccc(F)cc5)cc3F)ccnc2cc1OCCCN6CCOCC6
InChi:InChI=1S/C34H34F2N4O6/c1-43-30-20-25-27(21-31(30)45-16-2-13-40-14-17-44-18-15-40)37-12-9-28(25)46-29-8-7-24(19-26(29)36)39-33(42)34(10-11-34)32(41)38-23-5-3-22(35)4-6-23/h3-9,12,19-21H,2,10-11,13-18H2,1H3,(H,38,41)(H,39,42)
定義日:2010-02-10
最終更新日:2011-06-04
識別子（ID）:N1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy-phenyl]-N1'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
GBI
GBI
表記:S-(3-IODOBENZYL)GLUTATHIONE
組成式:C17 H22 I N3 O6 S
SMILES:Ic1cc(ccc1)CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
InChi:InChI=1S/C17H22IN3O6S/c18-11-3-1-2-10(6-11)8-28-9-13(16(25)20-7-15(23)24)21-14(22)5-4-12(19)17(26)27/h1-3,6,12-13H,4-5,7-9,19H2,(H,20,25)(H,21,22)(H,23,24)(H,26,27)/t12-,13-/m0/s1
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:L-gamma-glutamyl-S-(3-iodobenzyl)-L-cysteinylglycine
GHC
GHC
表記:N-({4-[(2-amino-6-ethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-5-yl)sulfanyl]phenyl}carbonyl)-L-glutamic acid
組成式:C20 H20 N4 O6 S2
SMILES:O=C(O)C(NC(=O)c3ccc(Sc1c(sc2N=C(NC(=O)c12)N)CC)cc3)CCC(=O)O
InChi:InChI=1S/C20H20N4O6S2/c1-2-12-15(14-17(28)23-20(21)24-18(14)32-12)31-10-5-3-9(4-6-10)16(27)22-11(19(29)30)7-8-13(25)26/h3-6,11H,2,7-8H2,1H3,(H,22,27)(H,25,26)(H,29,30)(H3,21,23,24,28)/t11-/m0/s1
定義日:2009-03-04
最終更新日:2011-06-04
識別子（ID）:N-({4-[(2-amino-6-ethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-5-yl)sulfanyl]phenyl}carbonyl)-L-glutamic acid
1FN
1FN
表記:1-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
組成式:C25 H16 F2 N4 O3
SMILES:Fc1ccc(cc1)N2C=CC=C(C2=O)C(=O)Nc5ccc(Oc3ccnc4c3ccn4)c(F)c5
InChi:InChI=1S/C25H16F2N4O3/c26-15-3-6-17(7-4-15)31-13-1-2-19(25(31)33)24(32)30-16-5-8-22(20(27)14-16)34-21-10-12-29-23-18(21)9-11-28-23/h1-14H,(H,28,29)(H,30,32)
定義日:2008-03-03
最終更新日:2011-06-04
識別子（ID）:1-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
17M
17M
表記:17-METHYL-17-ALPHA-DIHYDROEQUILENIN
組成式:C19 H22 O2
SMILES:Oc2ccc1c3c(ccc1c2)C4CCC(O)(C4(CC3)C)C
InChi:InChI=1S/C19H22O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h3-6,11,17,20-21H,7-10H2,1-2H3/t17-,18-,19+/m0/s1
定義日:2005-09-29
最終更新日:2011-06-04
識別子（ID）:(13alpha,17beta)-17-methylestra-1(10),2,4,6,8-pentaene-3,17-diol
L0F
L0F
表記:N-[3-(1H-BENZIMIDAZOL-2-YL)-1H-PYRAZOL-4-YL]BENZAMIDE
組成式:C17 H13 N5 O
SMILES:O=C(Nc1c(nnc1)c2nc3ccccc3n2)c4ccccc4
InChi:InChI=1S/C17H13N5O/c23-17(11-6-2-1-3-7-11)21-14-10-18-22-15(14)16-19-12-8-4-5-9-13(12)20-16/h1-10H,(H,18,22)(H,19,20)(H,21,23)
定義日:2008-10-17
最終更新日:2011-06-04
識別子（ID）:N-[3-(1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]benzamide
LK4
LK4
表記:N-({6-[(4-CYANOBENZYL)OXY]NAPHTHALEN-2-YL}SULFONYL)-D-GLUTAMIC ACID
組成式:C23 H20 N2 O7 S
SMILES:O=C(O)C(NS(=O)(=O)c1ccc3c(c1)ccc(OCc2ccc(C#N)cc2)c3)CCC(=O)O
InChi:InChI=1S/C23H20N2O7S/c24-13-15-1-3-16(4-2-15)14-32-19-7-5-18-12-20(8-6-17(18)11-19)33(30,31)25-21(23(28)29)9-10-22(26)27/h1-8,11-12,21,25H,9-10,14H2,(H,26,27)(H,28,29)/t21-/m1/s1
定義日:2007-03-06
最終更新日:2011-06-04
識別子（ID）:N-({6-[(4-cyanobenzyl)oxy]naphthalen-2-yl}sulfonyl)-D-glutamic acid
AXQ
AXQ
表記:{(E)-(3R,6S,9R)-3-[(1S,3R)-3-((S)-1 -BUTYLCARBAMOYL-2-METHYL-PROPYLCARB AMOYL)-1-HYDROXY-BUTYL]-6-METHYL-5, 8-DIOXO-1,11-DITHIA-4,7-DIAZA-CYCLO PENTADEC-13-EN-9-YL}-CARBAMIC ACID TERT-BUTYL ESTER
組成式:C31 H55 N5 O7 S2
SMILES:O=C(NCCCC)C(NC(=O)C(C)CC(O)C1NC(=O)C(NC(=O)C(NC(=O)OC(C)(C)C)CSCC=CCSC1)C)C(C)C
InChi:InChI=1S/C31H55N5O7S2/c1-9-10-13-32-29(41)25(19(2)3)36-26(38)20(4)16-24(37)22-17-44-14-11-12-15-45-18-23(35-30(42)43-31(6,7)8)28(40)33-21(5)27(39)34-22/h11-12,19-25,37H,9-10,13-18H2,1-8H3,(H,32,41)(H,33,40)(H,34,39)(H,35,42)(H,36,38)/b12-11+/t20-,21+,22+,23+,24+,25+/m1/s1
定義日:2005-12-07
最終更新日:2011-06-04
識別子（ID）:tert-butyl {(3R,6S,9R,13E)-3-[(1S,3R)-4-{[(1S)-1-(butylcarbamoyl)-2-methylpropyl]amino}-1-hydroxy-3-methyl-4-oxobutyl]-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclopentadec-13-en-9-yl}carbamate
<12

 

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