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LVJ
LVJ
表記:2-[[2,6-bis(chloranyl)-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]amino]-1-methyl-6-(2-methyl-2-oxidanyl-propoxy)-N-[2,2,2-tris(fluoranyl)ethyl]benzimidazole-5-carboxamide
組成式:C27 H32 Cl2 F3 N5 O4
SMILES:FC(F)(F)CNC(=O)c2cc3nc(Nc1c(Cl)c(ccc1Cl)CNC(=O)C(C)(C)C)n(c3cc2OCC(O)(C)C)C
InChi:InChI=1S/C27H32Cl2F3N5O4/c1-25(2,3)23(39)33-11-14-7-8-16(28)21(20(14)29)36-24-35-17-9-15(22(38)34-12-27(30,31)32)19(10-18(17)37(24)6)41-13-26(4,5)40/h7-10,40H,11-13H2,1-6H3,(H,33,39)(H,34,38)(H,35,36)
定義日:2013-05-27
最終更新日:2014-09-05
公開日:2014-04-16
識別子（ID）:2-[(2,6-dichloro-3-{[(2,2-dimethylpropanoyl)amino]methyl}phenyl)amino]-6-(2-hydroxy-2-methylpropoxy)-1-methyl-N-(2,2,2-trifluoroethyl)-1H-benzimidazole-5-carboxamide
LVY
LVY
表記:S-Lenalidomide
組成式:C13 H13 N3 O3
SMILES:O=C1NC(=O)CCC1N3C(=O)c2cccc(c2C3)N
InChi:InChI=1S/C13H13N3O3/c14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18/h1-3,10H,4-6,14H2,(H,15,17,18)/t10-/m0/s1
定義日:2013-12-05
最終更新日:2014-09-05
公開日:2014-07-16
識別子（ID）:(3S)-3-(4-amino-1-oxo-1,3-dihydro-2H-isoindol-2-yl)piperidine-2,6-dione
9L9
9L9
表記:(2S)-2-[[4-[[2,4-bis(azanyl)-6-oxidanylidene-1H-pyrimidin-5-yl]carbamoylamino]phenyl]carbonylamino]pentanedioic acid
組成式:C17 H19 N7 O7
SMILES:O=C2C(NC(=O)Nc1ccc(C(=O)NC(C(=O)O)CCC(=O)O)cc1)=C(N=C(N)N2)N
InChi:InChI=1S/C17H19N7O7/c18-12-11(14(28)24-16(19)23-12)22-17(31)20-8-3-1-7(2-4-8)13(27)21-9(15(29)30)5-6-10(25)26/h1-4,9H,5-6H2,(H,21,27)(H,25,26)(H,29,30)(H2,20,22,31)(H5,18,19,23,24,28)/t9-/m0/s1
定義日:2012-08-01
最終更新日:2014-09-05
識別子（ID）:N-(4-{[(2,4-diamino-6-oxo-1,6-dihydropyrimidin-5-yl)carbamoyl]amino}benzoyl)-L-glutamic acid
9LO
9LO
表記:4-[[2,4-bis(azanyl)-6-oxidanylidene-1H-pyrimidin-5-yl]carbamoylamino]benzoic acid
組成式:C12 H12 N6 O4
SMILES:O=C2C(NC(=O)Nc1ccc(C(=O)O)cc1)=C(N=C(N)N2)N
InChi:InChI=1S/C12H12N6O4/c13-8-7(9(19)18-11(14)17-8)16-12(22)15-6-3-1-5(2-4-6)10(20)21/h1-4H,(H,20,21)(H2,15,16,22)(H5,13,14,17,18,19)
定義日:2012-08-13
最終更新日:2014-09-05
識別子（ID）:4-{[(2,4-diamino-6-oxo-1,6-dihydropyrimidin-5-yl)carbamoyl]amino}benzoic acid
9MQ
9MQ
表記:{Benzyl-[(S)-3-[((S)-1-carbamimidoyl-piperidin-3-ylmethyl)-carbamoyl]-2-(naphthalene-2-sulfonylamino)-propionyl]-amino}-acetic acid
組成式:C30 H36 N6 O6 S
SMILES:O=C(O)CN(C(=O)C(NS(=O)(=O)c2cc1ccccc1cc2)CC(=O)NCC3CCCN(C(=[N@H])N)C3)Cc4ccccc4
InChi:InChI=1S/C30H36N6O6S/c31-30(32)35-14-6-9-22(19-35)17-33-27(37)16-26(29(40)36(20-28(38)39)18-21-7-2-1-3-8-21)34-43(41,42)25-13-12-23-10-4-5-11-24(23)15-25/h1-5,7-8,10-13,15,22,26,34H,6,9,14,16-20H2,(H3,31,32)(H,33,37)(H,38,39)/t22-,26-/m0/s1
定義日:2012-06-22
最終更新日:2014-09-05
識別子（ID）:N-{[(3S)-1-carbamimidoylpiperidin-3-yl]methyl}-N~2~-(naphthalen-2-ylsulfonyl)-L-asparaginyl-N-benzylglycine
9MU
9MU
表記:(R)-N-((S)-1-CARBAMIMIDOYL-PIPERIDIN-3-YLMETHYL)-2-(NAPHTHALENE-2-SULFONYLAMINO)-3-PHENYL-PROPIONAMIDE
組成式:C26 H31 N5 O3 S
SMILES:O=S(=O)(c2cc1ccccc1cc2)NC(C(=O)NCC3CCCN(C(=[N@H])N)C3)Cc4ccccc4
InChi:InChI=1S/C26H31N5O3S/c27-26(28)31-14-6-9-20(18-31)17-29-25(32)24(15-19-7-2-1-3-8-19)30-35(33,34)23-13-12-21-10-4-5-11-22(21)16-23/h1-5,7-8,10-13,16,20,24,30H,6,9,14-15,17-18H2,(H3,27,28)(H,29,32)/t20-,24+/m0/s1
定義日:2012-06-22
最終更新日:2014-09-05
識別子（ID）:N-{[(3S)-1-carbamimidoylpiperidin-3-yl]methyl}-Nalpha-(naphthalen-2-ylsulfonyl)-D-phenylalaninamide
9NS
9NS
表記:(2S)-6-[[[2-(furan-2-ylmethylcarbamoyl)phenyl]methyl-prop-2-enyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
組成式:C29 H30 N2 O8
SMILES:O=C(NCc1occc1)c2ccccc2CN(Cc4ccc3OC(CCC(=O)O)COc3c4C(=O)O)C/C=C
InChi:InChI=1S/C29H30N2O8/c1-2-13-31(16-19-6-3-4-8-23(19)28(34)30-15-21-7-5-14-37-21)17-20-9-11-24-27(26(20)29(35)36)38-18-22(39-24)10-12-25(32)33/h2-9,11,14,22H,1,10,12-13,15-18H2,(H,30,34)(H,32,33)(H,35,36)/t22-/m0/s1
定義日:2013-11-11
最終更新日:2014-09-05
公開日:2013-11-20
識別子（ID）:(2S)-2-(2-carboxyethyl)-6-{[{2-[(furan-2-ylmethyl)carbamoyl]benzyl}(prop-2-en-1-yl)amino]methyl}-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
M3K
M3K
表記:2-([3R-3,4-dihydroxybutyl]oxy)-4-fluoro-6-[(2-fluoro-4-iodophenyl)amino]benzamide
組成式:C17 H17 F2 I N2 O4
SMILES:Ic1ccc(c(F)c1)Nc2cc(F)cc(OCCC(O)CO)c2C(=O)N
InChi:InChI=1S/C17H17F2IN2O4/c18-9-5-14(22-13-2-1-10(20)7-12(13)19)16(17(21)25)15(6-9)26-4-3-11(24)8-23/h1-2,5-7,11,22-24H,3-4,8H2,(H2,21,25)/t11-/m1/s1
定義日:2012-04-24
最終更新日:2014-09-05
公開日:2013-03-06
識別子（ID）:2-{[(3R)-3,4-dihydroxybutyl]oxy}-4-fluoro-6-[(2-fluoro-4-iodophenyl)amino]benzamide
M46
M46
表記:7-[2-[3-(3-fluorophenyl)propylamino]ethyl]quinolin-2-amine
組成式:C20 H22 F N3
SMILES:Fc1cccc(c1)CCCNCCc2cc3nc(ccc3cc2)N
InChi:InChI=1S/C20H22FN3/c21-18-5-1-3-15(13-18)4-2-11-23-12-10-16-6-7-17-8-9-20(22)24-19(17)14-16/h1,3,5-9,13-14,23H,2,4,10-12H2,(H2,22,24)
定義日:2013-10-08
最終更新日:2014-09-05
公開日:2014-02-19
識別子（ID）:7-(2-{[3-(3-fluorophenyl)propyl]amino}ethyl)quinolin-2-amine
M48
M48
表記:7-[2-[2-(3-fluorophenyl)ethylamino]ethyl]quinolin-2-amine
組成式:C19 H20 F N3
SMILES:Fc1cccc(c1)CCNCCc2cc3nc(ccc3cc2)N
InChi:InChI=1S/C19H20FN3/c20-17-3-1-2-14(12-17)8-10-22-11-9-15-4-5-16-6-7-19(21)23-18(16)13-15/h1-7,12-13,22H,8-11H2,(H2,21,23)
定義日:2013-11-05
最終更新日:2014-09-05
公開日:2014-02-19
識別子（ID）:7-(2-{[2-(3-fluorophenyl)ethyl]amino}ethyl)quinolin-2-amine
M4Z
M4Z
表記:(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-cyclohexyl-2-[[2-(ethylamino)-2-oxidanylidene-ethyl]amino]ethanoyl]azetidine-2-carboxamide
組成式:C24 H36 N6 O3
SMILES:O=C(NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O)C(NCC(=O)NCC)C2CCCCC2)CC3
InChi:InChI=1S/C24H36N6O3/c1-2-27-20(31)15-28-21(17-6-4-3-5-7-17)24(33)30-13-12-19(30)23(32)29-14-16-8-10-18(11-9-16)22(25)26/h8-11,17,19,21,28H,2-7,12-15H2,1H3,(H3,25,26)(H,27,31)(H,29,32)/t19-,21+/m0/s1
定義日:2012-09-14
最終更新日:2014-09-05
公開日:2013-01-11
識別子（ID）:(2S)-N-(4-carbamimidoylbenzyl)-1-[(2R)-2-cyclohexyl-2-{[2-(ethylamino)-2-oxoethyl]amino}acetyl]azetidine-2-carboxamide
M68
M68
表記:7-[2-[2-(3-chlorophenyl)ethylamino]ethyl]quinolin-2-amine
組成式:C19 H20 Cl N3
SMILES:Clc1cccc(c1)CCNCCc2cc3nc(ccc3cc2)N
InChi:InChI=1S/C19H20ClN3/c20-17-3-1-2-14(12-17)8-10-22-11-9-15-4-5-16-6-7-19(21)23-18(16)13-15/h1-7,12-13,22H,8-11H2,(H2,21,23)
定義日:2013-10-08
最終更新日:2014-09-05
公開日:2014-02-19
識別子（ID）:7-(2-{[2-(3-chlorophenyl)ethyl]amino}ethyl)quinolin-2-amine
M6S
M6S
表記:(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-cyclohexyl-2-[[2-(methylamino)-2-oxidanylidene-ethyl]amino]ethanoyl]azetidine-2-carboxamide
組成式:C23 H34 N6 O3
SMILES:O=C(NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O)C(NCC(=O)NC)C2CCCCC2)CC3
InChi:InChI=1S/C23H34N6O3/c1-26-19(30)14-27-20(16-5-3-2-4-6-16)23(32)29-12-11-18(29)22(31)28-13-15-7-9-17(10-8-15)21(24)25/h7-10,16,18,20,27H,2-6,11-14H2,1H3,(H3,24,25)(H,26,30)(H,28,31)/t18-,20+/m0/s1
定義日:2012-09-14
最終更新日:2014-09-05
公開日:2013-01-11
識別子（ID）:(2S)-N-(4-carbamimidoylbenzyl)-1-[(2R)-2-cyclohexyl-2-{[2-(methylamino)-2-oxoethyl]amino}acetyl]azetidine-2-carboxamide
M8B
M8B
表記:methyl N-[(2S)-1-[2-[(4-bromophenyl)methyl]-2-[3-[(3Z,8S,11R)-8-tert-butyl-11-oxidanyl-7,10-bis(oxidanylidene)-6,9-diazabicyclo[11.2.2]heptadeca-1(15),3,13,16-tetraen-11-yl]propyl]hydrazinyl]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate
組成式:C37 H52 Br N5 O6
SMILES:O=C(OC)NC(C(=O)NN(Cc1ccc(Br)cc1)CCCC3(O)C(=O)NC(C(=O)NCC=CCc2ccc(cc2)C3)C(C)(C)C)C(C)(C)C
InChi:InChI=1S/C37H52BrN5O6/c1-35(2,3)29-31(44)39-21-9-8-11-25-12-14-26(15-13-25)23-37(48,33(46)40-29)20-10-22-43(24-27-16-18-28(38)19-17-27)42-32(45)30(36(4,5)6)41-34(47)49-7/h8-9,12-19,29-30,48H,10-11,20-24H2,1-7H3,(H,39,44)(H,40,46)(H,41,47)(H,42,45)/b9-8-/t29-,30-,37-/m1/s1
定義日:2013-03-01
最終更新日:2014-09-05
公開日:2013-11-06
識別子（ID）:methyl {(2S)-1-[2-(4-bromobenzyl)-2-{3-[(3R,6S,10Z)-6-tert-butyl-3-hydroxy-4,7-dioxo-5,8-diazabicyclo[11.2.2]heptadeca-1(15),10,13,16-tetraen-3-yl]propyl}hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate
M8O
M8O
表記:4-Maleylacetoacetic acid
組成式:C8 H8 O6
SMILES:O=C(/C=CC(=O)O)CC(=O)CC(=O)O
InChi:InChI=1S/C8H8O6/c9-5(1-2-7(11)12)3-6(10)4-8(13)14/h1-2H,3-4H2,(H,11,12)(H,13,14)
定義日:2012-12-03
最終更新日:2014-09-05
公開日:2013-07-24
識別子（ID）:(2Z)-4,6-dioxooct-2-enedioic acid
1T6
1T6
表記:5-aminocarbonyl-2-[3-[(2S,4R)-6-carbamimidoyl-4-methyl-4-phenyl-2,3-dihydro-1H-quinolin-2-yl]phenyl]benzoic acid
組成式:C31 H28 N4 O3
SMILES:O=C(O)c1cc(C(=O)N)ccc1c2cccc(c2)C5Nc3ccc(C(=[N@H])N)cc3C(c4ccccc4)(C5)C
InChi:InChI=1S/C31H28N4O3/c1-31(22-8-3-2-4-9-22)17-27(35-26-13-11-20(28(32)33)16-25(26)31)19-7-5-6-18(14-19)23-12-10-21(29(34)36)15-24(23)30(37)38/h2-16,27,35H,17H2,1H3,(H3,32,33)(H2,34,36)(H,37,38)/t27-,31+/m0/s1
定義日:2013-11-02
最終更新日:2014-09-05
公開日:2014-02-12
識別子（ID）:3'-[(2S,4R)-6-carbamimidoyl-4-methyl-4-phenyl-1,2,3,4-tetrahydroquinolin-2-yl]-4-carbamoylbiphenyl-2-carboxylic acid
1TD
1TD
表記:3-[(E)-(2-oxidanylidene-1H-indol-3-ylidene)methyl]benzoic acid
組成式:C16 H11 N O3
SMILES:O=C(O)c1cccc(c1)C=C3/c2ccccc2NC3=O
InChi:InChI=1S/C16H11NO3/c18-15-13(12-6-1-2-7-14(12)17-15)9-10-4-3-5-11(8-10)16(19)20/h1-9H,(H,17,18)(H,19,20)/b13-9+
定義日:2013-11-22
最終更新日:2014-09-05
公開日:2014-03-05
識別子（ID）:3-[(E)-(2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]benzoic acid
1TN
1TN
表記:5-hexyl-2-(2-nitrophenoxy)phenol
組成式:C18 H21 N O4
SMILES:[O-][N+](=O)c2c(Oc1ccc(cc1O)CCCCCC)cccc2
InChi:InChI=1S/C18H21NO4/c1-2-3-4-5-8-14-11-12-18(16(20)13-14)23-17-10-7-6-9-15(17)19(21)22/h6-7,9-13,20H,2-5,8H2,1H3
定義日:2014-02-10
最終更新日:2014-09-05
公開日:2014-04-30
識別子（ID）:5-hexyl-2-(2-nitrophenoxy)phenol
1US
1US
表記:2-(2-chloranylphenoxy)-5-hexyl-phenol
組成式:C18 H21 Cl O2
SMILES:Clc2ccccc2Oc1ccc(cc1O)CCCCCC
InChi:InChI=1S/C18H21ClO2/c1-2-3-4-5-8-14-11-12-18(16(20)13-14)21-17-10-7-6-9-15(17)19/h6-7,9-13,20H,2-5,8H2,1H3
定義日:2014-02-15
最終更新日:2014-09-05
公開日:2014-04-30
識別子（ID）:2-(2-chlorophenoxy)-5-hexylphenol
1VE
1VE
表記:(4-azanyl-1,2,5-oxadiazol-3-yl)-[3-(1H-benzimidazol-2-ylmethoxy)phenyl]methanone
組成式:C17 H13 N5 O3
SMILES:O=C(c3cccc(OCc2nc1ccccc1n2)c3)c4nonc4N
InChi:InChI=1S/C17H13N5O3/c18-17-15(21-25-22-17)16(23)10-4-3-5-11(8-10)24-9-14-19-12-6-1-2-7-13(12)20-14/h1-8H,9H2,(H2,18,22)(H,19,20)
定義日:2014-02-18
最終更新日:2014-09-05
公開日:2014-04-02
識別子（ID）:(4-amino-1,2,5-oxadiazol-3-yl)[3-(1H-benzimidazol-2-ylmethoxy)phenyl]methanone
1VJ
1VJ
表記:ethyl 2-[3-[(4-azanyl-1,2,5-oxadiazol-3-yl)carbonyl]phenoxy]ethanoate
組成式:C13 H13 N3 O5
SMILES:O=C(c1cccc(OCC(=O)OCC)c1)c2nonc2N
InChi:InChI=1S/C13H13N3O5/c1-2-19-10(17)7-20-9-5-3-4-8(6-9)12(18)11-13(14)16-21-15-11/h3-6H,2,7H2,1H3,(H2,14,16)
定義日:2014-02-20
最終更新日:2014-09-05
公開日:2014-04-02
識別子（ID）:ethyl {3-[(4-amino-1,2,5-oxadiazol-3-yl)carbonyl]phenoxy}acetate
1VK
1VK
表記:(4-azanyl-1,2,5-oxadiazol-3-yl)-phenyl-methanone
組成式:C9 H7 N3 O2
SMILES:O=C(c1ccccc1)c2nonc2N
InChi:InChI=1S/C9H7N3O2/c10-9-7(11-14-12-9)8(13)6-4-2-1-3-5-6/h1-5H,(H2,10,12)
定義日:2014-02-21
最終更新日:2014-09-05
公開日:2014-04-02
識別子（ID）:(4-amino-1,2,5-oxadiazol-3-yl)(phenyl)methanone
1WS
1WS
表記:N-(3-aminopropyl)-8-[(3-fluorophenyl)amino]-2,4,5,7-tetrahydropyrazolo[3,4-e]indazole-3-carboxamide
組成式:C18 H20 F N7 O
SMILES:Fc1cccc(c1)Nc2c4c(nn2)CCc3c(nnc34)C(=O)NCCCN
InChi:InChI=1S/C18H20FN7O/c19-10-3-1-4-11(9-10)22-17-14-13(23-26-17)6-5-12-15(14)24-25-16(12)18(27)21-8-2-7-20/h1,3-4,9H,2,5-8,20H2,(H,21,27)(H,24,25)(H2,22,23,26)
定義日:2013-04-30
最終更新日:2014-09-05
公開日:2013-08-21
識別子（ID）:N-(3-aminopropyl)-8-[(3-fluorophenyl)amino]-1,4,5,7-tetrahydropyrazolo[3,4-e]indazole-3-carboxamide
1X2
1X2
表記:6-isothiocyanatohexylbenzene
組成式:C13 H17 N S
SMILES:S=C=N/CCCCCCc1ccccc1
InChi:InChI=1S/C13H17NS/c15-12-14-11-7-2-1-4-8-13-9-5-3-6-10-13/h3,5-6,9-10H,1-2,4,7-8,11H2
定義日:2014-02-25
最終更新日:2014-09-05
公開日:2014-03-05
識別子（ID）:(6-isothiocyanatohexyl)benzene
MJF
MJF
表記:[(1R)-3-(4-chlorophenyl)-3-oxo-1-phenylpropyl]propanedioic acid
組成式:C18 H15 Cl O5
SMILES:O=C(c1ccc(Cl)cc1)CC(c2ccccc2)C(C(=O)O)C(=O)O
InChi:InChI=1S/C18H15ClO5/c19-13-8-6-12(7-9-13)15(20)10-14(11-4-2-1-3-5-11)16(17(21)22)18(23)24/h1-9,14,16H,10H2,(H,21,22)(H,23,24)/t14-/m0/s1
定義日:2012-05-30
最終更新日:2014-09-05
公開日:2012-09-28
識別子（ID）:[(1R)-3-(4-chlorophenyl)-3-oxo-1-phenylpropyl]propanedioic acid

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