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49Q
49Q
表記:3-[4-(benzyloxy)phenyl]propan-1-ol
組成式:C16 H18 O2
SMILES:O(c1ccc(cc1)CCCO)Cc2ccccc2
InChi:InChI=1S/C16H18O2/c17-12-4-7-14-8-10-16(11-9-14)18-13-15-5-2-1-3-6-15/h1-3,5-6,8-11,17H,4,7,12-13H2
定義日:2015-02-18
最終更新日:2015-05-01
公開日:2015-05-06
識別子（ID）:3-[4-(benzyloxy)phenyl]propan-1-ol
49R
49R
表記:tert-butyl (3R)-1,2,3,4-tetrahydroquinolin-3-ylcarbamate
組成式:C14 H20 N2 O2
SMILES:O=C(OC(C)(C)C)NC2Cc1c(cccc1)NC2
InChi:InChI=1S/C14H20N2O2/c1-14(2,3)18-13(17)16-11-8-10-6-4-5-7-12(10)15-9-11/h4-7,11,15H,8-9H2,1-3H3,(H,16,17)/t11-/m1/s1
定義日:2015-02-18
最終更新日:2015-05-01
公開日:2015-05-06
識別子（ID）:tert-butyl (3R)-1,2,3,4-tetrahydroquinolin-3-ylcarbamate
49Z
49Z
表記:2-(2-fluorophenyl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
組成式:C14 H16 F N S
SMILES:Fc1ccccc1CCNCc2sc(cc2)C
InChi:InChI=1S/C14H16FNS/c1-11-6-7-13(17-11)10-16-9-8-12-4-2-3-5-14(12)15/h2-7,16H,8-10H2,1H3
定義日:2015-02-19
最終更新日:2015-05-01
公開日:2015-05-06
識別子（ID）:2-(2-fluorophenyl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
4A0
4A0
表記:2-[({2-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-yl]ethyl}amino)methyl]phenol
組成式:C19 H27 N O
SMILES:Oc1ccccc1CNCCC24CC3CC(CC(C2)C3)C4
InChi:InChI=1S/C19H27NO/c21-18-4-2-1-3-17(18)13-20-6-5-19-10-14-7-15(11-19)9-16(8-14)12-19/h1-4,14-16,20-21H,5-13H2/t14-,15+,16-,19+
定義日:2015-02-19
最終更新日:2015-05-01
公開日:2015-05-06
識別子（ID）:2-[({2-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-yl]ethyl}amino)methyl]phenol
4A5
4A5
表記:(4-bromo-3-cyclopropyl-1H-pyrazol-1-yl)acetic acid
組成式:C8 H9 Br N2 O2
SMILES:O=C(O)Cn1nc(c(Br)c1)C2CC2
InChi:InChI=1S/C8H9BrN2O2/c9-6-3-11(4-7(12)13)10-8(6)5-1-2-5/h3,5H,1-2,4H2,(H,12,13)
定義日:2015-02-19
最終更新日:2015-05-01
公開日:2015-05-06
識別子（ID）:(4-bromo-3-cyclopropyl-1H-pyrazol-1-yl)acetic acid
4F2
4F2
表記:1-{trans-4-[(8-cyclopentyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-2-yl)amino]cyclohexyl}-3-propan-2-ylurea
組成式:C22 H32 N6 O2
SMILES:C1CC(CCC1Nc4nc3c(C=CC(=O)N3C2CCCC2)cn4)NC(NC(C)C)=O
InChi:InChI=1S/C22H32N6O2/c1-14(2)24-22(30)26-17-10-8-16(9-11-17)25-21-23-13-15-7-12-19(29)28(20(15)27-21)18-5-3-4-6-18/h7,12-14,16-18H,3-6,8-11H2,1-2H3,(H,23,25,27)(H2,24,26,30)/t16-,17-
定義日:2015-03-13
最終更新日:2015-05-01
公開日:2015-05-06
識別子（ID）:1-{trans-4-[(8-cyclopentyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-2-yl)amino]cyclohexyl}-3-propan-2-ylurea
4FT
4FT
表記:phthalazine
組成式:C8 H6 N2
SMILES:c2c1ccccc1cnn2
InChi:InChI=1S/C8H6N2/c1-2-4-8-6-10-9-5-7(8)3-1/h1-6H
定義日:2015-03-17
最終更新日:2015-05-01
公開日:2015-05-06
識別子（ID）:phthalazine
4K4
4K4
表記:2-[(2-methoxy-4-{[4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonyl}phenyl)amino]-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
組成式:C31 H38 N8 O3
SMILES:c23N(c1c(cccc1)C(=O)N(c2cnc(n3)Nc6c(cc(C(N5CCC(N4CCN(C)CC4)CC5)=O)cc6)OC)C)C
InChi:InChI=1S/C31H38N8O3/c1-35-15-17-38(18-16-35)22-11-13-39(14-12-22)29(40)21-9-10-24(27(19-21)42-4)33-31-32-20-26-28(34-31)36(2)25-8-6-5-7-23(25)30(41)37(26)3/h5-10,19-20,22H,11-18H2,1-4H3,(H,32,33,34)
定義日:2015-03-25
最終更新日:2015-05-01
公開日:2015-05-06
識別子（ID）:2-[(2-methoxy-4-{[4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonyl}phenyl)amino]-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
4K5
4K5
表記:(4-{[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino}-2-fluoro-5-methoxyphenyl)(morpholin-4-yl)methanone
組成式:C20 H21 F4 N5 O3
SMILES:c1(nc(ncc1C(F)(F)F)Nc2c(cc(c(c2)F)C(=O)N3CCOCC3)OC)NC4CC4
InChi:InChI=1S/C20H21F4N5O3/c1-31-16-8-12(18(30)29-4-6-32-7-5-29)14(21)9-15(16)27-19-25-10-13(20(22,23)24)17(28-19)26-11-2-3-11/h8-11H,2-7H2,1H3,(H2,25,26,27,28)
定義日:2015-03-25
最終更新日:2015-05-01
公開日:2015-05-06
識別子（ID）:(4-{[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino}-2-fluoro-5-methoxyphenyl)(morpholin-4-yl)methanone
4VP
4VP
表記:4-ethenylphenol
組成式:C8 H8 O
SMILES:Oc1ccc(C=C)cc1
InChi:InChI=1S/C8H8O/c1-2-7-3-5-8(9)6-4-7/h2-6,9H,1H2
定義日:2015-01-29
最終更新日:2015-05-01
公開日:2015-05-06
識別子（ID）:4-ethenylphenol
519
519
表記:1-(trans-4-{[7-oxo-8-(propan-2-yl)-7,8-dihydropyrido[2,3-d]pyrimidin-2-yl]amino}cyclohexyl)-3-propan-2-ylurea
組成式:C20 H30 N6 O2
SMILES:CC(C)NC(=O)NC1CCC(CC1)Nc2nc3c(cn2)C=CC(=O)N3C(C)C
InChi:InChI=1S/C20H30N6O2/c1-12(2)22-20(28)24-16-8-6-15(7-9-16)23-19-21-11-14-5-10-17(27)26(13(3)4)18(14)25-19/h5,10-13,15-16H,6-9H2,1-4H3,(H,21,23,25)(H2,22,24,28)/t15-,16-
定義日:2015-03-13
最終更新日:2015-05-01
公開日:2015-05-06
識別子（ID）:1-(trans-4-{[7-oxo-8-(propan-2-yl)-7,8-dihydropyrido[2,3-d]pyrimidin-2-yl]amino}cyclohexyl)-3-propan-2-ylurea
865
865
表記:7-[2-(1H-imidazol-1-yl)-4-methylpyridin-3-yl]-3-[3-(naphthalen-1-yloxy)propyl]-1-[2-oxo-2-(piperazin-1-yl)ethyl]-1H-indole-2-carboxylic acid
組成式:C37 H36 N6 O4
SMILES:O=C(N1CCNCC1)Cn5c4c(c3c(ccnc3n2ccnc2)C)cccc4c(c5C(=O)O)CCCOc7c6ccccc6ccc7
InChi:InChI=1S/C37H36N6O4/c1-25-14-15-40-36(42-21-18-39-24-42)33(25)30-11-5-10-28-29(12-6-22-47-31-13-4-8-26-7-2-3-9-27(26)31)35(37(45)46)43(34(28)30)23-32(44)41-19-16-38-17-20-41/h2-5,7-11,13-15,18,21,24,38H,6,12,16-17,19-20,22-23H2,1H3,(H,45,46)
定義日:2014-10-10
最終更新日:2015-05-01
公開日:2015-05-06
識別子（ID）:7-[2-(1H-imidazol-1-yl)-4-methylpyridin-3-yl]-3-[3-(naphthalen-1-yloxy)propyl]-1-[2-oxo-2-(piperazin-1-yl)ethyl]-1H-indole-2-carboxylic acid
ZGP
ZGP
表記:5'-O-[(R)-hydroxy{[2-hydroxy-3,5-dimethyl-6-(2-oxo-2-sulfanylethyl)pyridin-4-yl]oxy}phosphoryl]guanosine
組成式:C19 H23 N6 O10 P S
SMILES:O=C(S)Cc4nc(O)c(c(OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O)c4C)C
InChi:InChI=1S/C19H23N6O10PS/c1-6-8(3-10(26)37)22-16(29)7(2)14(6)35-36(31,32)33-4-9-12(27)13(28)18(34-9)25-5-21-11-15(25)23-19(20)24-17(11)30/h5,9,12-13,18,27-28H,3-4H2,1-2H3,(H,22,29)(H,26,37)(H,31,32)(H3,20,23,24,30)/t9-,12-,13-,18-/m1/s1
定義日:2014-05-23
最終更新日:2015-04-24
公開日:2015-04-29
識別子（ID）:5'-O-[(R)-hydroxy{[2-hydroxy-3,5-dimethyl-6-(2-oxo-2-sulfanylethyl)pyridin-4-yl]oxy}phosphoryl]guanosine
RGE
RGE
表記:(2S)-2-AMINO-5-(2-(METHYLSULFINYL)ACETIMIDAMIDO)PENTANOIC ACID
組成式:C8 H17 N3 O3 S
SMILES:O=S(CC(=[N@H])NCCCC(C(=O)O)N)C
InChi:InChI=1S/C8H17N3O3S/c1-15(14)5-7(10)11-4-2-3-6(9)8(12)13/h6H,2-5,9H2,1H3,(H2,10,11)(H,12,13)/t6-,15+/m0/s1
定義日:2015-02-02
最終更新日:2015-04-24
公開日:2015-04-29
識別子（ID）:N~5~-{(1E)-2-[(R)-methylsulfinyl]ethanimidoyl}-L-ornithine
SV7
SV7
表記:phenylphosphonic acid
組成式:C6 H7 O3 P
SMILES:O=P(O)(O)c1ccccc1
InChi:InChI=1S/C6H7O3P/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)
定義日:2014-04-08
最終更新日:2015-04-24
公開日:2015-04-29
識別子（ID）:phenylphosphonic acid
0U1
0U1
表記:2'-METHYLSELENYL-2'-DEOXY-L-URIDINE-5'-MONOPHOSPHATE
組成式:C10 H15 N2 O8 P Se
SMILES:O=P(O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)C([Se]C)C2O
InChi:InChI=1S/C10H15N2O8PSe/c1-22-8-7(14)5(4-19-21(16,17)18)20-9(8)12-3-2-6(13)11-10(12)15/h2-3,5,7-9,14H,4H2,1H3,(H,11,13,15)(H2,16,17,18)/t5-,7-,8-,9-/m0/s1
定義日:2014-10-23
最終更新日:2015-04-24
公開日:2015-04-29
識別子（ID）:1-(2-Se-methyl-5-O-phosphono-2-seleno-beta-L-ribofuranosyl)pyrimidine-2,4(1H,3H)-dione
3P6
3P6
表記:(4aS,5aR)-N-{1-[(R)-[(2R)-1,1-dioxidotetrahydro-2H-thiopyran-2-yl](phenyl)methyl]-1H-pyrazol-4-yl}-5,5-difluoro-5a-methyl-1,4,4a,5,5a,6-hexahydrocyclopropa[f]indazole-3-carboxamide
組成式:C25 H27 F2 N5 O3 S
SMILES:O=S6(=O)C(C(c1ccccc1)n5ncc(NC(=O)c2nnc4c2CC3C(F)(F)C3(C)C4)c5)CCCC6
InChi:InChI=1S/C25H27F2N5O3S/c1-24-12-18-17(11-20(24)25(24,26)27)21(31-30-18)23(33)29-16-13-28-32(14-16)22(15-7-3-2-4-8-15)19-9-5-6-10-36(19,34)35/h2-4,7-8,13-14,19-20,22H,5-6,9-12H2,1H3,(H,29,33)(H,30,31)/t19-,20+,22-,24-/m1/s1
定義日:2014-10-01
最終更新日:2015-04-24
公開日:2015-04-29
識別子（ID）:(4aS,5aR)-N-{1-[(R)-[(2R)-1,1-dioxidotetrahydro-2H-thiopyran-2-yl](phenyl)methyl]-1H-pyrazol-4-yl}-5,5-difluoro-5a-methyl-1,4,4a,5,5a,6-hexahydrocyclopropa[f]indazole-3-carboxamide
3X6
3X6
表記:(2E)-3-(3-chloro-5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile
組成式:C21 H16 Cl N3 O4
SMILES:N#CC=Cc3cc(Oc2ccccc2OCCN1C=CC(=O)NC1=O)cc(Cl)c3
InChi:InChI=1S/C21H16ClN3O4/c22-16-12-15(4-3-8-23)13-17(14-16)29-19-6-2-1-5-18(19)28-11-10-25-9-7-20(26)24-21(25)27/h1-7,9,12-14H,10-11H2,(H,24,26,27)/b4-3+
定義日:2014-12-02
最終更新日:2015-04-24
公開日:2015-04-29
識別子（ID）:(2E)-3-(3-chloro-5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile
0A
0A
表記:L-ADENOSINE-5'-MONOPHOSPHATE
組成式:C10 H14 N5 O7 P
SMILES:O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
InChi:InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m0/s1
定義日:2009-07-27
最終更新日:2015-04-24
公開日:2015-04-29
識別子（ID）:9-(5-O-phosphono-beta-L-ribofuranosyl)-9H-purin-6-amine
43Q
43Q
表記:(3S)-1,3-dihydroxy-4-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}-2-methylbut-2-ylium, carbokation intermediate
組成式:C5 H13 O9 P2
SMILES:OP(OP(=O)(O)OCC([C+](C)CO)O)(O)=O
InChi:InChI=1S/C5H12O9P2/c1-4(2-6)5(7)3-13-16(11,12)14-15(8,9)10/h5-7H,2-3H2,1H3,(H2-,8,9,10,11,12)/p+1/t5-/m1/s1
定義日:2015-01-30
最終更新日:2015-04-24
公開日:2015-04-29
識別子（ID）:(3S)-1,3-dihydroxy-4-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}-2-methylbut-2-ylium
43W
43W
表記:but-3-yn-1-yl trihydrogen diphosphate
組成式:C4 H8 O7 P2
SMILES:O=P(O)(O)OP(=O)(OCCC#C)O
InChi:InChI=1S/C4H8O7P2/c1-2-3-4-10-13(8,9)11-12(5,6)7/h1H,3-4H2,(H,8,9)(H2,5,6,7)
定義日:2015-01-31
最終更新日:2015-04-24
公開日:2015-04-29
識別子（ID）:but-3-yn-1-yl trihydrogen diphosphate
4F7
4F7
表記:2-[2-(4-phenyl-1H-imidazol-2-yl)ethyl]quinoxaline
組成式:C19 H16 N4
SMILES:c1ccccc1c2nc(nc2)CCc4cnc3ccccc3n4
InChi:InChI=1S/C19H16N4/c1-2-6-14(7-3-1)18-13-21-19(23-18)11-10-15-12-20-16-8-4-5-9-17(16)22-15/h1-9,12-13H,10-11H2,(H,21,23)
定義日:2015-03-16
最終更新日:2015-04-24
公開日:2015-04-29
識別子（ID）:2-[2-(4-phenyl-1H-imidazol-2-yl)ethyl]quinoxaline
4GK
4GK
表記:2-[2-(5,8-dimethyl[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-3-methyl-3H-imidazo[4,5-f]quinoline
組成式:C20 H19 N7
SMILES:Cn3c2ccc1ncccc1c2nc3CCc4nc5n(n4)c(C)cnc5C
InChi:InChI=1S/C20H19N7/c1-12-11-22-13(2)20-23-17(25-27(12)20)8-9-18-24-19-14-5-4-10-21-15(14)6-7-16(19)26(18)3/h4-7,10-11H,8-9H2,1-3H3
定義日:2015-03-17
最終更新日:2015-04-24
公開日:2015-04-29
識別子（ID）:2-[2-(5,8-dimethyl[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-3-methyl-3H-imidazo[4,5-f]quinoline
4JY
4JY
表記:4-[[(R)-(5-ethoxy-2-fluoranyl-3-propan-2-yloxy-phenyl)-(4-phenyl-1H-imidazol-2-yl)methyl]amino]benzenecarboximidamide
組成式:C28 H30 F N5 O2
SMILES:CCOc1cc(OC(C)C)c(F)c(c1)[CH](Nc2ccc(cc2)C(N)=N)c3[nH]cc(n3)c4ccccc4
InChi:InChI=1S/C28H30FN5O2/c1-4-35-21-14-22(25(29)24(15-21)36-17(2)3)26(33-20-12-10-19(11-13-20)27(30)31)28-32-16-23(34-28)18-8-6-5-7-9-18/h5-17,26,33H,4H2,1-3H3,(H3,30,31)(H,32,34)/t26-/m1/s1
定義日:2015-03-24
最終更新日:2015-04-24
公開日:2015-04-29
識別子（ID）:4-[[(R)-(5-ethoxy-2-fluoranyl-3-propan-2-yloxy-phenyl)-(4-phenyl-1H-imidazol-2-yl)methyl]amino]benzenecarboximidamide
4K1
4K1
表記:2-[2-[(R)-[(4-carbamimidoylphenyl)amino]-(5-ethoxy-2-fluoranyl-3-propan-2-yloxy-phenyl)methyl]-1H-imidazol-4-yl]benzamide
組成式:C29 H31 F N6 O3
SMILES:CCOc1cc(OC(C)C)c(F)c(c1)[CH](Nc2ccc(cc2)C(N)=N)c3[nH]cc(n3)c4ccccc4C(N)=O
InChi:InChI=1S/C29H31FN6O3/c1-4-38-19-13-22(25(30)24(14-19)39-16(2)3)26(35-18-11-9-17(10-12-18)27(31)32)29-34-15-23(36-29)20-7-5-6-8-21(20)28(33)37/h5-16,26,35H,4H2,1-3H3,(H3,31,32)(H2,33,37)(H,34,36)/t26-/m1/s1
定義日:2015-03-24
最終更新日:2015-04-24
公開日:2015-04-29
識別子（ID）:2-[2-[(R)-[(4-carbamimidoylphenyl)amino]-(5-ethoxy-2-fluoranyl-3-propan-2-yloxy-phenyl)methyl]-1H-imidazol-4-yl]benzamide

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