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ET2
ET2
表記:6-fluoro-1H-benzimidazol-2-amine
組成式:C7 H6 F N3
SMILES:Nc1[nH]c2cc(F)ccc2n1
InChi:InChI=1S/C7H6FN3/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H,(H3,9,10,11)
定義日:2009-12-04
最終更新日:2011-06-04
識別子（ID）:6-fluoro-1H-benzimidazol-2-amine
ETG
ETG
表記:(3S,5S,7S)-N-(2-{2-[2-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)ethoxy]ethoxy}ethyl)tricyclo[3.3.1.1~3,7~]decane-1-carboxamide
組成式:C29 H41 N3 O5 S
SMILES:O=S(=O)(c2c1cccc(N(C)C)c1ccc2)NCCOCCOCCNC(=O)C35CC4CC(CC(C3)C4)C5
InChi:InChI=1S/C29H41N3O5S/c1-32(2)26-7-3-6-25-24(26)5-4-8-27(25)38(34,35)31-10-12-37-14-13-36-11-9-30-28(33)29-18-21-15-22(19-29)17-23(16-21)20-29/h3-8,21-23,31H,9-20H2,1-2H3,(H,30,33)/t21-,22+,23-,29-
定義日:2010-10-12
最終更新日:2011-06-04
識別子（ID）:(3S,5S,7S)-N-(2-{2-[2-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)ethoxy]ethoxy}ethyl)tricyclo[3.3.1.1~3,7~]decane-1-carboxamide
EV0
EV0
表記:2-amino-6-propylpyrimidin-4(3H)-one
組成式:C7 H11 N3 O
SMILES:O=C1C=C(N=C(N)N1)CCC
InChi:InChI=1S/C7H11N3O/c1-2-3-5-4-6(11)10-7(8)9-5/h4H,2-3H2,1H3,(H3,8,9,10,11)
定義日:2009-06-18
最終更新日:2011-06-04
識別子（ID）:2-amino-6-propylpyrimidin-4(3H)-one
EV2
EV2
表記:3-pyrrolidin-1-ylquinoxalin-2-amine
組成式:C12 H14 N4
SMILES:n1c3ccccc3nc(c1N2CCCC2)N
InChi:InChI=1S/C12H14N4/c13-11-12(16-7-3-4-8-16)15-10-6-2-1-5-9(10)14-11/h1-2,5-6H,3-4,7-8H2,(H2,13,14)
定義日:2009-06-18
最終更新日:2011-06-04
識別子（ID）:3-pyrrolidin-1-ylquinoxalin-2-amine
EV4
EV4
表記:4-(2-amino-5-chloro-1H-benzimidazol-1-yl)-N-cyclohexyl-N-methylbutanamide
組成式:C18 H25 Cl N4 O
SMILES:Clc1cc2nc(N)n(c2cc1)CCCC(=O)N(C3CCCCC3)C
InChi:InChI=1S/C18H25ClN4O/c1-22(14-6-3-2-4-7-14)17(24)8-5-11-23-16-10-9-13(19)12-15(16)21-18(23)20/h9-10,12,14H,2-8,11H2,1H3,(H2,20,21)
定義日:2010-05-04
最終更新日:2011-06-04
識別子（ID）:4-(2-amino-5-chloro-1H-benzimidazol-1-yl)-N-cyclohexyl-N-methylbutanamide
1P5
1P5
表記:(3S)-1-[6-(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)pyrimidin-4-yl]-N,N-diethylpiperidine-3-carboxamide
組成式:C20 H26 N8 O
SMILES:O=C(N(CC)CC)C4CCCN(c3ncnc(c1c2ncccn2nc1N)c3)C4
InChi:InChI=1S/C20H26N8O/c1-3-26(4-2)20(29)14-7-5-9-27(12-14)16-11-15(23-13-24-16)17-18(21)25-28-10-6-8-22-19(17)28/h6,8,10-11,13-14H,3-5,7,9,12H2,1-2H3,(H2,21,25)/t14-/m0/s1
定義日:2009-08-17
最終更新日:2011-06-04
識別子（ID）:(3S)-1-[6-(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)pyrimidin-4-yl]-N,N-diethylpiperidine-3-carboxamide
1P6
1P6
表記:3-(6-{[(1S)-1-(4-fluorophenyl)ethyl]amino}pyrimidin-4-yl)pyrazolo[1,5-a]pyrimidin-2-amine
組成式:C18 H16 F N7
SMILES:Fc1ccc(cc1)C(Nc4ncnc(c2c3ncccn3nc2N)c4)C
InChi:InChI=1S/C18H16FN7/c1-11(12-3-5-13(19)6-4-12)24-15-9-14(22-10-23-15)16-17(20)25-26-8-2-7-21-18(16)26/h2-11H,1H3,(H2,20,25)(H,22,23,24)/t11-/m0/s1
定義日:2009-08-19
最終更新日:2011-06-04
識別子（ID）:3-(6-{[(1S)-1-(4-fluorophenyl)ethyl]amino}pyrimidin-4-yl)pyrazolo[1,5-a]pyrimidin-2-amine
EVA
EVA
表記:(2S,3R,4S,5R)-3,4,5-trihydroxy-6-oxopiperidine-2-carboxylic acid
組成式:C6 H9 N O6
SMILES:O=C(O)C1NC(=O)C(O)C(O)C1O
InChi:InChI=1S/C6H9NO6/c8-2-1(6(12)13)7-5(11)4(10)3(2)9/h1-4,8-10H,(H,7,11)(H,12,13)/t1-,2+,3-,4+/m0/s1
定義日:2009-10-08
最終更新日:2011-06-04
識別子（ID）:(2S,3R,4S,5R)-3,4,5-trihydroxy-6-oxopiperidine-2-carboxylic acid
1PI
1PI
表記:(3R)-3-[(2S)-2-amino-3-oxopropyl]piperidine-1-carboximidamide
組成式:C9 H18 N4 O
SMILES:O=CC(N)CC1CCCN(C(=[N@H])N)C1
InChi:InChI=1S/C9H18N4O/c10-8(6-14)4-7-2-1-3-13(5-7)9(11)12/h6-8H,1-5,10H2,(H3,11,12)/t7-,8+/m1/s1
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:(3R)-3-[(2S)-2-amino-3-oxopropyl]piperidine-1-carboximidamide
1PR
1PR
表記:PHOSPHORIC ACID MONO-[5-({[5-CARBAMOYL-3-(5-PHOSPHONOOXY-5-DEOXY-RIBOFURANOSYL)- 3H-IMIDAZOL-4-YLAMINO]-METHYL}-AMINO)-2,3,4-TRIHYDROXY-PENTYL] ESTER
組成式:C15 H29 N5 O15 P2
SMILES:NC(=O)c1ncn([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)c1NCNC[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O
InChi:InChI=1S/C15H29N5O15P2/c16-13(26)9-14(18-4-17-1-6(21)10(23)7(22)2-33-36(27,28)29)20(5-19-9)15-12(25)11(24)8(35-15)3-34-37(30,31)32/h5-8,10-12,15,17-18,21-25H,1-4H2,(H2,16,26)(H2,27,28,29)(H2,30,31,32)/t6?,7-,8-,10+,11-,12-,15-/m1/s1
定義日:2003-04-10
最終更新日:2011-06-04
識別子（ID）:[(2R,3S)-5-[[[5-aminocarbonyl-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazol-4-yl]amino]methylamino]-2,3,4-trihydroxy-pentyl] dihydrogen phosphate
1SC
1SC
表記:5'-O-THIOPHOSPHONOCYTIDINE
組成式:C9 H14 N3 O7 P S
SMILES:O=P(O)(S)OCC2OC(N1C(=O)N=C(N)C=C1)C(O)C2O
InChi:InChI=1S/C9H14N3O7PS/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(19-8)3-18-20(16,17)21/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,21)/t4-,6-,7-,8-/m1/s1
定義日:2006-10-19
最終更新日:2011-06-04
識別子（ID）:5'-O-thiophosphonocytidine
1SP
1SP
表記:(2S)-pentane-1,2-diol
組成式:C5 H12 O2
SMILES:OCC(O)CCC
InChi:InChI=1S/C5H12O2/c1-2-3-5(7)4-6/h5-7H,2-4H2,1H3/t5-/m0/s1
定義日:2009-03-27
最終更新日:2011-06-04
識別子（ID）:(2S)-pentane-1,2-diol
E
E
表記:N-((-)-(7S,8R,9S,10R)[7,8,9-TRIHYDROXY-7,8,9,10-TETRA HYDROBENZO[A]PYREN-10-YL])-2'-DEOXY-ADENOSINE-5'-MONOPHOSPHATE
組成式:C30 H28 N5 O9 P
SMILES:O=P(O)(O)OCC8OC(n2cnc1c(ncnc12)NC5c4c7c3c6c(ccc3cc4C(O)C(O)C5O)cccc6cc7)CC8O
InChi:InChI=1S/C30H28N5O9P/c36-18-9-20(44-19(18)10-43-45(40,41)42)35-12-33-25-29(31-11-32-30(25)35)34-24-23-16-7-6-14-3-1-2-13-4-5-15(22(16)21(13)14)8-17(23)26(37)28(39)27(24)38/h1-8,11-12,18-20,24,26-28,36-39H,9-10H2,(H,31,32,34)(H2,40,41,42)/t18-,19+,20+,24+,26-,27-,28+/m0/s1
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:2'-deoxy-N-[(7S,8R,9S,10R)-7,8,9-trihydroxy-7,8,9,10-tetrahydrobenzo[pqr]tetraphen-10-yl]adenosine 5'-(dihydrogen phosphate)
EZR
EZR
表記:3-methoxy-4-{3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl}aniline
組成式:C26 H27 N7 O
SMILES:O(c1cc(N)ccc1c2cc3c(cc2)c(nn3)c6nc5c(N4CCN(C)CC4)cccc5n6)C
InChi:InChI=1S/C26H27N7O/c1-32-10-12-33(13-11-32)22-5-3-4-20-25(22)29-26(28-20)24-19-8-6-16(14-21(19)30-31-24)18-9-7-17(27)15-23(18)34-2/h3-9,14-15H,10-13,27H2,1-2H3,(H,28,29)(H,30,31)
定義日:2008-10-24
最終更新日:2011-06-04
識別子（ID）:3-methoxy-4-{3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl}aniline
EZT
EZT
表記:(17BETA)-17-{(E)-2-[2-(TRIFLUOROMETHYL)PHENYL]VINYL}ESTRA-1(10),2,4-TRIENE-3,17-DIOL
組成式:C27 H29 F3 O2
SMILES:FC(F)(F)c1ccccc1C=CC4(O)CCC5C3C(c2ccc(O)cc2CC3)CCC45C
InChi:InChI=1S/C27H29F3O2/c1-25-13-11-21-20-9-7-19(31)16-18(20)6-8-22(21)24(25)12-15-26(25,32)14-10-17-4-2-3-5-23(17)27(28,29)30/h2-5,7,9-10,14,16,21-22,24,31-32H,6,8,11-13,15H2,1H3/b14-10+/t21-,22-,24+,25+,26+/m1/s1
定義日:2007-03-08
最終更新日:2011-06-04
識別子（ID）:(14beta,17alpha)-17-{(E)-2-[2-(trifluoromethyl)phenyl]ethenyl}estra-1(10),2,4-triene-3,17-diol
EZV
EZV
表記:4-{3-[7-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl}aniline
組成式:C25 H25 N7
SMILES:n3nc2cc(c1ccc(N)cc1)ccc2c3c6nc5c(c(N4CCN(C)CC4)ccc5)n6
InChi:InChI=1S/C25H25N7/c1-31-11-13-32(14-12-31)22-4-2-3-20-24(22)28-25(27-20)23-19-10-7-17(15-21(19)29-30-23)16-5-8-18(26)9-6-16/h2-10,15H,11-14,26H2,1H3,(H,27,28)(H,29,30)
定義日:2008-11-04
最終更新日:2011-06-04
識別子（ID）:4-{3-[7-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl}aniline
1U4
1U4
表記:N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-phenylalanyl-L-leucine
組成式:C24 H32 N3 O7 P
SMILES:O=C(O)C(NC(=O)C(NP(=O)(O)CNC(=O)OCc1ccccc1)Cc2ccccc2)CC(C)C
InChi:InChI=1S/C24H32N3O7P/c1-17(2)13-21(23(29)30)26-22(28)20(14-18-9-5-3-6-10-18)27-35(32,33)16-25-24(31)34-15-19-11-7-4-8-12-19/h3-12,17,20-21H,13-16H2,1-2H3,(H,25,31)(H,26,28)(H,29,30)(H2,27,32,33)/t20-,21-/m0/s1
定義日:2009-01-27
最終更新日:2011-06-04
識別子（ID）:N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-phenylalanyl-L-leucine
F10
F10
表記:2-[2-(2-FLUOROPHENYL)PYRIDIN-4-YL]-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE
組成式:C18 H14 F N3 O
SMILES:Fc1ccccc1c4nccc(c3cc2C(=O)NCCc2n3)c4
InChi:InChI=1S/C18H14FN3O/c19-14-4-2-1-3-12(14)17-9-11(5-7-20-17)16-10-13-15(22-16)6-8-21-18(13)23/h1-5,7,9-10,22H,6,8H2,(H,21,23)
定義日:2007-04-18
最終更新日:2011-06-04
識別子（ID）:2-[2-(2-fluorophenyl)pyridin-4-yl]-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one
F13
F13
表記:3-fluoro-N-[3-(1H-tetrazol-5-yl)phenyl]benzamide
組成式:C14 H10 F N5 O
SMILES:Fc1cccc(c1)C(=O)Nc2cccc(c2)c3nnnn3
InChi:InChI=1S/C14H10FN5O/c15-11-5-1-4-10(7-11)14(21)16-12-6-2-3-9(8-12)13-17-19-20-18-13/h1-8H,(H,16,21)(H,17,18,19,20)
定義日:2009-02-03
最終更新日:2011-06-04
識別子（ID）:3-fluoro-N-[3-(1H-tetrazol-5-yl)phenyl]benzamide
F16
F16
表記:5-(3-HYDROXYPHENYL)ISOTHIAZOL-3(2H)-ONE 1,1-DIOXIDE
組成式:C9 H7 N O4 S
SMILES:O=C2C=C(c1cccc(O)c1)S(=O)(=O)N2
InChi:InChI=1S/C9H7NO4S/c11-7-3-1-2-6(4-7)8-5-9(12)10-15(8,13)14/h1-5,11H,(H,10,12)
定義日:2006-05-04
最終更新日:2011-06-04
識別子（ID）:5-(3-hydroxyphenyl)isothiazol-3(2H)-one 1,1-dioxide
F19
F19
表記:2-[(2-NAPHTHYLSULFONYL)AMINO]ETHYL DIHYDROGEN PHOSPHATE
組成式:C12 H14 N O6 P S
SMILES:O=P(O)(O)OCCNS(=O)(=O)c2ccc1c(cccc1)c2
InChi:InChI=1S/C12H14NO6PS/c14-20(15,16)19-8-7-13-21(17,18)12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9,13H,7-8H2,(H2,14,15,16)
定義日:2006-04-27
最終更新日:2011-06-04
識別子（ID）:2-[(naphthalen-2-ylsulfonyl)amino]ethyl dihydrogen phosphate
F2A
F2A
表記:2'-deoxy-5'-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}phosphoryl]adenosine
組成式:C11 H18 N5 O11 P3
SMILES:O=P(O)(O)OP(=O)(O)CP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)CC3O
InChi:InChI=1S/C11H18N5O11P3/c12-10-9-11(14-3-13-10)16(4-15-9)8-1-6(17)7(26-8)2-25-28(18,19)5-29(20,21)27-30(22,23)24/h3-4,6-8,17H,1-2,5H2,(H,18,19)(H,20,21)(H2,12,13,14)(H2,22,23,24)/t6-,7+,8+/m0/s1
定義日:2008-02-04
最終更新日:2011-06-04
識別子（ID）:2'-deoxy-5'-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}phosphoryl]adenosine
F2B
F2B
表記:N-(2,3-DIFLUORO-BENZYL)-4-SULFAMOYL-BENZAMIDE
組成式:C14 H12 F2 N2 O3 S
SMILES:Fc1c(cccc1F)CNC(=O)c2ccc(cc2)S(=O)(=O)N
InChi:InChI=1S/C14H12F2N2O3S/c15-12-3-1-2-10(13(12)16)8-18-14(19)9-4-6-11(7-5-9)22(17,20)21/h1-7H,8H2,(H,18,19)(H2,17,20,21)
定義日:2000-10-27
最終更新日:2011-06-04
識別子（ID）:N-(2,3-difluorobenzyl)-4-sulfamoylbenzamide
F2I
F2I
表記:N'-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-3-[(3-IODOBENZYL)AMINO]PROPYL}-5-METHYL-N,N-DIPROPYLISOPHTHALAMIDE
組成式:C32 H38 F2 I N3 O3
SMILES:Ic1cc(ccc1)CNCC(O)C(NC(=O)c2cc(cc(C(=O)N(CCC)CCC)c2)C)Cc3cc(F)cc(F)c3
InChi:InChI=1S/C32H38F2IN3O3/c1-4-9-38(10-5-2)32(41)25-12-21(3)11-24(17-25)31(40)37-29(16-23-13-26(33)18-27(34)14-23)30(39)20-36-19-22-7-6-8-28(35)15-22/h6-8,11-15,17-18,29-30,36,39H,4-5,9-10,16,19-20H2,1-3H3,(H,37,40)/t29-,30+/m0/s1
定義日:2006-10-17
最終更新日:2011-06-04
識別子（ID）:N'-{(1S,2R)-1-(3,5-difluorobenzyl)-2-hydroxy-3-[(3-iodobenzyl)amino]propyl}-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide
F32
F32
表記:(5S)-5-{4-[(2S)-2-(1H-BENZIMIDAZOL-2-YL)-2-(1,3-BENZOTHIAZOL-2-YLAMINO)ETHYL]PHENYL}ISOTHIAZOLIDIN-3-ONE 1,1-DIOXIDE
組成式:C25 H21 N5 O3 S2
SMILES:O=C6NS(=O)(=O)C(c1ccc(cc1)CC(c2nc3ccccc3n2)Nc4nc5ccccc5s4)C6
InChi:InChI=1S/C25H21N5O3S2/c31-23-14-22(35(32,33)30-23)16-11-9-15(10-12-16)13-20(24-26-17-5-1-2-6-18(17)27-24)29-25-28-19-7-3-4-8-21(19)34-25/h1-12,20,22H,13-14H2,(H,26,27)(H,28,29)(H,30,31)/t20-,22-/m0/s1
定義日:2006-05-21
最終更新日:2011-06-04
識別子（ID）:(5S)-5-{4-[(2S)-2-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-ylamino)ethyl]phenyl}isothiazolidin-3-one 1,1-dioxide

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