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2EE
2EE
表記:1-(3-{[2-(benzyloxy)-5-chloro-3-(prop-2-en-1-yl)benzyl]amino}propyl)-3-thiophen-3-ylurea
組成式:C25 H28 Cl N3 O2 S
SMILES:O=C(NCCCNCc2cc(Cl)cc(c2OCc1ccccc1)C/C=C)Nc3ccsc3
InChi:InChI=1S/C25H28ClN3O2S/c1-2-7-20-14-22(26)15-21(24(20)31-17-19-8-4-3-5-9-19)16-27-11-6-12-28-25(30)29-23-10-13-32-18-23/h2-5,8-10,13-15,18,27H,1,6-7,11-12,16-17H2,(H2,28,29,30)
定義日:2013-09-27
最終更新日:2014-04-25
公開日:2014-04-30
識別子（ID）:1-(3-{[2-(benzyloxy)-5-chloro-3-(prop-2-en-1-yl)benzyl]amino}propyl)-3-thiophen-3-ylurea
2EF
2EF
表記:1-{3-[(5-chloro-2-ethoxy-3-iodobenzyl)amino]propyl}-3-thiophen-3-ylurea
組成式:C17 H21 Cl I N3 O2 S
SMILES:O=C(NCCCNCc1cc(Cl)cc(I)c1OCC)Nc2ccsc2
InChi:InChI=1S/C17H21ClIN3O2S/c1-2-24-16-12(8-13(18)9-15(16)19)10-20-5-3-6-21-17(23)22-14-4-7-25-11-14/h4,7-9,11,20H,2-3,5-6,10H2,1H3,(H2,21,22,23)
定義日:2013-09-27
最終更新日:2014-04-25
公開日:2014-04-30
識別子（ID）:1-{3-[(5-chloro-2-ethoxy-3-iodobenzyl)amino]propyl}-3-thiophen-3-ylurea
2EJ
2EJ
表記:1-{3-[(3-ethynylbenzyl)amino]propyl}-3-thiophen-3-ylurea
組成式:C17 H19 N3 O S
SMILES:O=C(NCCCNCc1cccc(C#C)c1)Nc2ccsc2
InChi:InChI=1S/C17H19N3OS/c1-2-14-5-3-6-15(11-14)12-18-8-4-9-19-17(21)20-16-7-10-22-13-16/h1,3,5-7,10-11,13,18H,4,8-9,12H2,(H2,19,20,21)
定義日:2013-09-27
最終更新日:2014-04-25
公開日:2014-04-30
識別子（ID）:1-{3-[(3-ethynylbenzyl)amino]propyl}-3-thiophen-3-ylurea
2EK
2EK
表記:1-(3-{[(2,5-dichlorothiophen-3-yl)methyl]amino}propyl)-3-thiophen-3-ylurea
組成式:C13 H15 Cl2 N3 O S2
SMILES:Clc1sc(Cl)cc1CNCCCNC(=O)Nc2ccsc2
InChi:InChI=1S/C13H15Cl2N3OS2/c14-11-6-9(12(15)21-11)7-16-3-1-4-17-13(19)18-10-2-5-20-8-10/h2,5-6,8,16H,1,3-4,7H2,(H2,17,18,19)
定義日:2013-09-27
最終更新日:2014-04-25
公開日:2014-04-30
識別子（ID）:1-(3-{[(2,5-dichlorothiophen-3-yl)methyl]amino}propyl)-3-thiophen-3-ylurea
2EM
2EM
表記:1-(3-{[(2-methyl-1-benzothiophen-3-yl)methyl]amino}propyl)-3-thiophen-3-ylurea
組成式:C18 H21 N3 O S2
SMILES:O=C(Nc1ccsc1)NCCCNCc2c3ccccc3sc2C
InChi:InChI=1S/C18H21N3OS2/c1-13-16(15-5-2-3-6-17(15)24-13)11-19-8-4-9-20-18(22)21-14-7-10-23-12-14/h2-3,5-7,10,12,19H,4,8-9,11H2,1H3,(H2,20,21,22)
定義日:2013-09-27
最終更新日:2014-04-25
公開日:2014-04-30
識別子（ID）:1-(3-{[(2-methyl-1-benzothiophen-3-yl)methyl]amino}propyl)-3-thiophen-3-ylurea
2EN
2EN
表記:1-(3-{[5-chloro-3-(prop-2-en-1-yl)-2-(prop-2-en-1-yloxy)benzyl]amino}propyl)-3-thiophen-3-ylurea
組成式:C21 H26 Cl N3 O2 S
SMILES:O=C(NCCCNCc1cc(Cl)cc(c1OC/C=C)C/C=C)Nc2ccsc2
InChi:InChI=1S/C21H26ClN3O2S/c1-3-6-16-12-18(22)13-17(20(16)27-10-4-2)14-23-8-5-9-24-21(26)25-19-7-11-28-15-19/h3-4,7,11-13,15,23H,1-2,5-6,8-10,14H2,(H2,24,25,26)
定義日:2013-09-27
最終更新日:2014-04-25
公開日:2014-04-30
識別子（ID）:1-(3-{[5-chloro-3-(prop-2-en-1-yl)-2-(prop-2-en-1-yloxy)benzyl]amino}propyl)-3-thiophen-3-ylurea
4O8
4O8
表記:{2-[(4-bromo-2,6-difluorobenzyl)carbamoyl]-5-chlorophenoxy}acetic acid
組成式:C16 H11 Br Cl F2 N O4
SMILES:Fc1c(c(F)cc(Br)c1)CNC(=O)c2ccc(Cl)cc2OCC(=O)O
InChi:InChI=1S/C16H11BrClF2NO4/c17-8-3-12(19)11(13(20)4-8)6-21-16(24)10-2-1-9(18)5-14(10)25-7-15(22)23/h1-5H,6-7H2,(H,21,24)(H,22,23)
定義日:2013-07-18
最終更新日:2014-04-25
公開日:2014-04-30
識別子（ID）:{2-[(4-bromo-2,6-difluorobenzyl)carbamoyl]-5-chlorophenoxy}acetic acid
4O9
4O9
表記:{5-chloro-2-[(2,6-difluoro-4-iodobenzyl)carbamoyl]phenoxy}acetic acid
組成式:C16 H11 Cl F2 I N O4
SMILES:O=C(c1c(OCC(=O)O)cc(Cl)cc1)NCc2c(F)cc(I)cc2F
InChi:InChI=1S/C16H11ClF2INO4/c17-8-1-2-10(14(3-8)25-7-15(22)23)16(24)21-6-11-12(18)4-9(20)5-13(11)19/h1-5H,6-7H2,(H,21,24)(H,22,23)
定義日:2013-07-17
最終更新日:2014-04-25
公開日:2014-04-30
識別子（ID）:{5-chloro-2-[(2,6-difluoro-4-iodobenzyl)carbamoyl]phenoxy}acetic acid
ID6
ID6
表記:2-(4-chlorobenzyl)-8-ethoxy-1,3-dimethylcyclohepta[c]pyrrol-4(2H)-one
組成式:C20 H20 Cl N O2
SMILES:Clc1ccc(cc1)Cn3c(c2c(C(OCC)=CC=CC2=O)c3C)C
InChi:InChI=1S/C20H20ClNO2/c1-4-24-18-7-5-6-17(23)19-13(2)22(14(3)20(18)19)12-15-8-10-16(21)11-9-15/h5-11H,4,12H2,1-3H3
定義日:2014-02-12
最終更新日:2014-04-25
公開日:2014-04-30
識別子（ID）:2-(4-chlorobenzyl)-8-ethoxy-1,3-dimethylcyclohepta[c]pyrrol-4(2H)-one
2YC
2YC
表記:N~6~-{[(2S,3S)-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]carbonyl}-L-lysine
組成式:C12 H21 N3 O3
SMILES:O=C(NCCCCC(C(=O)O)N)C1N=CCC1C
InChi:InChI=1S/C12H21N3O3/c1-8-5-7-14-10(8)11(16)15-6-3-2-4-9(13)12(17)18/h7-10H,2-6,13H2,1H3,(H,15,16)(H,17,18)/t8-,9-,10-/m0/s1
定義日:2014-04-14
最終更新日:2014-04-22
公開日:2014-04-23
識別子（ID）:N~6~-{[(2S,3S)-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]carbonyl}-L-lysine
KP1
KP1
表記:2,4-dimethylpentane-2,4-diol
組成式:C7 H16 O2
SMILES:OC(C)(C)CC(O)(C)C
InChi:InChI=1S/C7H16O2/c1-6(2,8)5-7(3,4)9/h8-9H,5H2,1-4H3
定義日:2013-05-22
最終更新日:2014-04-18
公開日:2014-04-23
識別子（ID）:2,4-dimethylpentane-2,4-diol
2QT
2QT
表記:N-[3-(4-aminoquinazolin-6-yl)-5-fluorophenyl]-2-(pyrrolidin-1-yl)acetamide
組成式:C20 H20 F N5 O
SMILES:O=C(Nc3cc(c2cc1c(ncnc1cc2)N)cc(F)c3)CN4CCCC4
InChi:InChI=1S/C20H20FN5O/c21-15-7-14(13-3-4-18-17(9-13)20(22)24-12-23-18)8-16(10-15)25-19(27)11-26-5-1-2-6-26/h3-4,7-10,12H,1-2,5-6,11H2,(H,25,27)(H2,22,23,24)
定義日:2014-01-09
最終更新日:2014-04-18
公開日:2014-04-23
識別子（ID）:N-[3-(4-aminoquinazolin-6-yl)-5-fluorophenyl]-2-(pyrrolidin-1-yl)acetamide
2QU
2QU
表記:6-(2-fluoropyridin-4-yl)pyrido[3,2-d]pyrimidin-4-amine
組成式:C12 H8 F N5
SMILES:Fc3nccc(c2nc1c(ncnc1N)cc2)c3
InChi:InChI=1S/C12H8FN5/c13-10-5-7(3-4-15-10)8-1-2-9-11(18-8)12(14)17-6-16-9/h1-6H,(H2,14,16,17)
定義日:2014-01-09
最終更新日:2014-04-18
公開日:2014-04-23
識別子（ID）:6-(2-fluoropyridin-4-yl)pyrido[3,2-d]pyrimidin-4-amine
2QV
2QV
表記:6-(3-chlorophenyl)quinazolin-4-amine
組成式:C14 H10 Cl N3
SMILES:Clc3cccc(c2cc1c(ncnc1N)cc2)c3
InChi:InChI=1S/C14H10ClN3/c15-11-3-1-2-9(6-11)10-4-5-13-12(7-10)14(16)18-8-17-13/h1-8H,(H2,16,17,18)
定義日:2014-01-09
最終更新日:2014-04-18
公開日:2014-04-23
識別子（ID）:6-(3-chlorophenyl)quinazolin-4-amine
2V8
2V8
表記:1-(5-chloro-2-methylphenyl)-5-(3-chlorophenyl)-2-(3-methylphenyl)-1H-imidazole-4-carboxylic acid
組成式:C24 H18 Cl2 N2 O2
SMILES:Clc4cccc(c3c(nc(c1cccc(c1)C)n3c2c(ccc(Cl)c2)C)C(=O)O)c4
InChi:InChI=1S/C24H18Cl2N2O2/c1-14-5-3-7-17(11-14)23-27-21(24(29)30)22(16-6-4-8-18(25)12-16)28(23)20-13-19(26)10-9-15(20)2/h3-13H,1-2H3,(H,29,30)
定義日:2014-02-21
最終更新日:2014-04-18
公開日:2014-04-23
識別子（ID）:1-(5-chloro-2-methylphenyl)-5-(3-chlorophenyl)-2-(3-methylphenyl)-1H-imidazole-4-carboxylic acid
2X6
2X6
表記:7-{[(1R,2S)-2-aminocyclohexyl]amino}-5-(1H-indol-7-ylamino)pyrido[4,3-d]pyrimidin-4(3H)-one
組成式:C21 H23 N7 O
SMILES:O=C1c2c(N=CN1)cc(nc2Nc4cccc3ccnc34)NC5CCCCC5N
InChi:InChI=1S/C21H23N7O/c22-13-5-1-2-6-14(13)26-17-10-16-18(21(29)25-11-24-16)20(28-17)27-15-7-3-4-12-8-9-23-19(12)15/h3-4,7-11,13-14,23H,1-2,5-6,22H2,(H,24,25,29)(H2,26,27,28)/t13-,14+/m0/s1
定義日:2014-04-02
最終更新日:2014-04-18
公開日:2014-04-23
識別子（ID）:7-{[(1R,2S)-2-aminocyclohexyl]amino}-5-(1H-indol-7-ylamino)pyrido[4,3-d]pyrimidin-4(3H)-one
2YF
2YF
表記:N~6~-[(2R)-2,3,4,5-tetrahydropyridin-2-ylcarbonyl]-L-lysine
組成式:C12 H21 N3 O3
SMILES:O=C(NCCCCC(C(=O)O)N)C1N=CCCC1
InChi:InChI=1S/C12H21N3O3/c13-9(12(17)18)5-1-3-8-15-11(16)10-6-2-4-7-14-10/h7,9-10H,1-6,8,13H2,(H,15,16)(H,17,18)/t9-,10+/m0/s1
定義日:2014-04-14
最終更新日:2014-04-18
公開日:2014-04-23
識別子（ID）:N~6~-[(2R)-2,3,4,5-tetrahydropyridin-2-ylcarbonyl]-L-lysine
2YG
2YG
表記:N~6~-L-lysyl-L-lysine
組成式:C12 H26 N4 O3
SMILES:O=C(O)C(N)CCCCNC(=O)C(N)CCCCN
InChi:InChI=1S/C12H26N4O3/c13-7-3-1-5-9(14)11(17)16-8-4-2-6-10(15)12(18)19/h9-10H,1-8,13-15H2,(H,16,17)(H,18,19)/t9-,10-/m0/s1
定義日:2014-04-14
最終更新日:2014-04-18
公開日:2014-04-23
識別子（ID）:N~6~-L-lysyl-L-lysine
2YH
2YH
表記:N~5~-D-ornithyl-L-ornithine
組成式:C10 H22 N4 O3
SMILES:O=C(O)C(N)CCCNC(=O)C(N)CCCN
InChi:InChI=1S/C10H22N4O3/c11-5-1-3-7(12)9(15)14-6-2-4-8(13)10(16)17/h7-8H,1-6,11-13H2,(H,14,15)(H,16,17)/t7-,8+/m1/s1
定義日:2014-04-14
最終更新日:2014-04-18
公開日:2014-04-23
識別子（ID）:N~5~-D-ornithyl-L-ornithine
2YJ
2YJ
表記:N~5~-D-lysyl-L-ornithine
組成式:C11 H24 N4 O3
SMILES:O=C(O)C(N)CCCNC(=O)C(N)CCCCN
InChi:InChI=1S/C11H24N4O3/c12-6-2-1-4-8(13)10(16)15-7-3-5-9(14)11(17)18/h8-9H,1-7,12-14H2,(H,15,16)(H,17,18)/t8-,9+/m1/s1
定義日:2014-04-14
最終更新日:2014-04-18
公開日:2014-04-23
識別子（ID）:N~5~-D-lysyl-L-ornithine
1O9
1O9
表記:(4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-(1,3-thiazol-2-yl)-L-proline
組成式:C27 H32 N4 O3 S
SMILES:O=C(O)C4(N(C(=O)c1ccc(cc1)C(C)(C)C)C(c2nccs2)C(c3nccnc3)C4)CC(C)C
InChi:InChI=1S/C27H32N4O3S/c1-17(2)14-27(25(33)34)15-20(21-16-28-10-11-29-21)22(23-30-12-13-35-23)31(27)24(32)18-6-8-19(9-7-18)26(3,4)5/h6-13,16-17,20,22H,14-15H2,1-5H3,(H,33,34)/t20-,22-,27+/m1/s1
定義日:2013-04-08
最終更新日:2014-04-18
公開日:2014-04-23
識別子（ID）:(4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-(1,3-thiazol-2-yl)-L-proline
N8V
N8V
表記:(1S,2S,3S,6R)-4-(hydroxymethyl)-6-(octylamino)cyclohex-4-ene-1,2,3-triol
組成式:C15 H29 N O4
SMILES:OC1C(NCCCCCCCC)C=C(C(O)C1O)CO
InChi:InChI=1S/C15H29NO4/c1-2-3-4-5-6-7-8-16-12-9-11(10-17)13(18)15(20)14(12)19/h9,12-20H,2-8,10H2,1H3/t12-,13+,14+,15+/m1/s1
定義日:2013-07-26
最終更新日:2014-04-18
公開日:2014-04-23
識別子（ID）:(1S,2S,3S,6R)-4-(hydroxymethyl)-6-(octylamino)cyclohex-4-ene-1,2,3-triol
6GJ
6GJ
表記:(3E,5S,6R,7S,8S,8aS)-3-(butylimino)hexahydro[1,3]thiazolo[3,4-a]pyridine-5,6,7,8-tetrol
組成式:C11 H20 N2 O4 S
SMILES:N(=C1/SCC2N1C(O)C(O)C(O)C2O)CCCC
InChi:InChI=1S/C11H20N2O4S/c1-2-3-4-12-11-13-6(5-18-11)7(14)8(15)9(16)10(13)17/h6-10,14-17H,2-5H2,1H3/b12-11+/t6-,7+,8+,9-,10+/m1/s1
定義日:2013-07-26
最終更新日:2014-04-18
公開日:2014-04-23
識別子（ID）:(3E,5S,6R,7S,8S,8aS)-3-(butylimino)hexahydro[1,3]thiazolo[3,4-a]pyridine-5,6,7,8-tetrol
6M1
6M1
表記:2-amino-6-methylbenzoic acid
組成式:C8 H9 N O2
SMILES:O=C(O)c1c(cccc1N)C
InChi:InChI=1S/C8H9NO2/c1-5-3-2-4-6(9)7(5)8(10)11/h2-4H,9H2,1H3,(H,10,11)
定義日:2013-11-15
最終更新日:2014-04-18
公開日:2014-04-23
識別子（ID）:2-amino-6-methylbenzoic acid
CG9
CG9
表記:6-(1H-indazol-6-yl)-N-[4-(morpholin-4-yl)phenyl]imidazo[1,2-a]pyrazin-8-amine
組成式:C23 H21 N7 O
SMILES:n2cc1ccc(cc1n2)c4nc(c3nccn3c4)Nc6ccc(N5CCOCC5)cc6
InChi:InChI=1S/C23H21N7O/c1-2-17-14-25-28-20(17)13-16(1)21-15-30-8-7-24-23(30)22(27-21)26-18-3-5-19(6-4-18)29-9-11-31-12-10-29/h1-8,13-15H,9-12H2,(H,25,28)(H,26,27)
定義日:2014-03-19
最終更新日:2014-04-18
公開日:2014-04-23
識別子（ID）:6-(1H-indazol-6-yl)-N-[4-(morpholin-4-yl)phenyl]imidazo[1,2-a]pyrazin-8-amine

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