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0A
0A
Name:L-ADENOSINE-5'-MONOPHOSPHATE
Formula: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
Definition date:2009-07-27
Last modified:2015-04-24
Release date:2015-04-29
Identifier:9-(5-O-phosphono-beta-L-ribofuranosyl)-9H-purin-6-amine
RGE
RGE
Name:(2S)-2-AMINO-5-(2-(METHYLSULFINYL)ACETIMIDAMIDO)PENTANOIC ACID
Formula: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
Definition date:2015-02-02
Last modified:2015-04-24
Release date:2015-04-29
Identifier:N~5~-{(1E)-2-[(R)-methylsulfinyl]ethanimidoyl}-L-ornithine
0U1
0U1
Name:2'-METHYLSELENYL-2'-DEOXY-L-URIDINE-5'-MONOPHOSPHATE
Formula: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
Definition date:2014-10-23
Last modified:2015-04-24
Release date:2015-04-29
Identifier:1-(2-Se-methyl-5-O-phosphono-2-seleno-beta-L-ribofuranosyl)pyrimidine-2,4(1H,3H)-dione
3P6
3P6
Name:(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
Formula: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
Definition date:2014-10-01
Last modified:2015-04-24
Release date:2015-04-29
Identifier:(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
Name:(2E)-3-(3-chloro-5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile
Formula: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+
Definition date:2014-12-02
Last modified:2015-04-24
Release date:2015-04-29
Identifier:(2E)-3-(3-chloro-5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile
43Q
43Q
Name:(3S)-1,3-dihydroxy-4-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}-2-methylbut-2-ylium, carbokation intermediate
Formula: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
Definition date:2015-01-30
Last modified:2015-04-24
Release date:2015-04-29
Identifier:(3S)-1,3-dihydroxy-4-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}-2-methylbut-2-ylium
43W
43W
Name:but-3-yn-1-yl trihydrogen diphosphate
Formula: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)
Definition date:2015-01-31
Last modified:2015-04-24
Release date:2015-04-29
Identifier:but-3-yn-1-yl trihydrogen diphosphate
4F7
4F7
Name:2-[2-(4-phenyl-1H-imidazol-2-yl)ethyl]quinoxaline
Formula: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)
Definition date:2015-03-16
Last modified:2015-04-24
Release date:2015-04-29
Identifier:2-[2-(4-phenyl-1H-imidazol-2-yl)ethyl]quinoxaline
4GK
4GK
Name:2-[2-(5,8-dimethyl[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-3-methyl-3H-imidazo[4,5-f]quinoline
Formula: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
Definition date:2015-03-17
Last modified:2015-04-24
Release date:2015-04-29
Identifier: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
Name:4-[[(R)-(5-ethoxy-2-fluoranyl-3-propan-2-yloxy-phenyl)-(4-phenyl-1H-imidazol-2-yl)methyl]amino]benzenecarboximidamide
Formula: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
Definition date:2015-03-24
Last modified:2015-04-24
Release date:2015-04-29
Identifier:4-[[(R)-(5-ethoxy-2-fluoranyl-3-propan-2-yloxy-phenyl)-(4-phenyl-1H-imidazol-2-yl)methyl]amino]benzenecarboximidamide
4K1
4K1
Name:2-[2-[(R)-[(4-carbamimidoylphenyl)amino]-(5-ethoxy-2-fluoranyl-3-propan-2-yloxy-phenyl)methyl]-1H-imidazol-4-yl]benzamide
Formula: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
Definition date:2015-03-24
Last modified:2015-04-24
Release date:2015-04-29
Identifier:2-[2-[(R)-[(4-carbamimidoylphenyl)amino]-(5-ethoxy-2-fluoranyl-3-propan-2-yloxy-phenyl)methyl]-1H-imidazol-4-yl]benzamide
4KN
4KN
Name:2-(4-fluorophenoxy)-1-(2,3,4-trihydroxyphenyl)ethanone
Formula:C14 H11 F O5
SMILES:c1c(ccc(c1)F)OCC(c2ccc(O)c(O)c2O)=O
InChi:InChI=1S/C14H11FO5/c15-8-1-3-9(4-2-8)20-7-12(17)10-5-6-11(16)14(19)13(10)18/h1-6,16,18-19H,7H2
Definition date:2015-04-01
Last modified:2015-04-24
Release date:2015-04-29
Identifier:2-(4-fluorophenoxy)-1-(2,3,4-trihydroxyphenyl)ethanone
4M6
4M6
Name:1-[3-(naphthalen-1-yloxy)propyl]-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinoline-2-carboxylic acid
Formula:C25 H23 N O3
SMILES:OC(c3n1CCCc2c1c(ccc2)c3CCCOc5c4ccccc4ccc5)=O
InChi:InChI=1S/C25H23NO3/c27-25(28)24-21(20-12-3-9-18-10-5-15-26(24)23(18)20)13-6-16-29-22-14-4-8-17-7-1-2-11-19(17)22/h1-4,7-9,11-12,14H,5-6,10,13,15-16H2,(H,27,28)
Definition date:2015-04-15
Last modified:2015-04-24
Release date:2015-04-29
Identifier:1-[3-(naphthalen-1-yloxy)propyl]-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinoline-2-carboxylic acid
4M7
4M7
Name:(1R)-7-[3-(naphthalen-1-yloxy)propyl]-3,4-dihydro-2H-[1,4]thiazepino[2,3,4-hi]indole-6-carboxylic acid 1-oxide
Formula:C25 H23 N O4 S
SMILES:OC(c1c(c3c2n1CCCS(=O)c2ccc3)CCCOc4cccc5c4cccc5)=O
InChi:InChI=1S/C25H23NO4S/c27-25(28)24-20(19-10-4-13-22-23(19)26(24)14-6-16-31(22)29)11-5-15-30-21-12-3-8-17-7-1-2-9-18(17)21/h1-4,7-10,12-13H,5-6,11,14-16H2,(H,27,28)/t31-/m1/s1
Definition date:2015-04-15
Last modified:2015-04-24
Release date:2015-04-29
Identifier:(1R)-7-[3-(naphthalen-1-yloxy)propyl]-3,4-dihydro-2H-[1,4]thiazepino[2,3,4-hi]indole-6-carboxylic acid 1-oxide
MPN
MPN
Name:PHOSPHORIC ACID MONO-(2-AMINO-4-OXO-5,6-DITHIOXO-1,5,6,7,8A,9,10,10A-OCTAHYDRO-4H-8-OXA-1,3,9,10-TETRAAZA-ANTHRACEN-7-YLMETHYL) ESTER
Formula:C10 H12 N5 O6 P S2
SMILES:OP(=O)(O)OCC1C(=S)C(C2C(O1)NC3=C(N2)C(=O)N=C(N3)N)=S
InChi:InChI=1S/C10H12N5O6PS2/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19/h2-3,9,12H,1H2,(H2,17,18,19)(H4,11,13,14,15,16)/t2-,3+,9-/m1/s1
Definition date:2001-08-17
Last modified:2015-04-22
Identifier:[(5aR,8R,9aR)-2-amino-4-oxo-6,7-dithioxo-1,5,5a,6,7,8,9a,10-octahydro-4H-pyrano[3,2-g]pteridin-8-yl]methyl dihydrogen phosphate
ZBD
ZBD
Name:4-{3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzyl]-2,2-dioxido-2,1,3-benzothiadiazol-1(3H)-yl}-N-[(2R)-4-hydroxybutan-2-yl]-N-methylbutanamide
Formula:C25 H29 F6 N3 O5 S
SMILES:N2(c1ccccc1N(S2(=O)=O)CCCC(N(C(C)CCO)C)=O)Cc3ccc(cc3)C(C(F)(F)F)(O)C(F)(F)F
InChi:InChI=1S/C25H29F6N3O5S/c1-17(13-15-35)32(2)22(36)8-5-14-33-20-6-3-4-7-21(20)34(40(33,38)39)16-18-9-11-19(12-10-18)23(37,24(26,27)28)25(29,30)31/h3-4,6-7,9-12,17,35,37H,5,8,13-16H2,1-2H3/t17-/m1/s1
Definition date:2015-03-09
Last modified:2015-04-17
Release date:2015-04-22
Identifier:4-{3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzyl]-2,2-dioxido-2,1,3-benzothiadiazol-1(3H)-yl}-N-[(2R)-4-hydroxybutan-2-yl]-N-methylbutanamide
ZD7
ZD7
Name:5,7-diethyl-1-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-3,4-dihydro-1,6-naphthyridin-2(1H)-one
Formula:C26 H26 N6 O
SMILES:O=C2N(c1cc(nc(c1CC2)CC)CC)Cc5ccc(c3ccccc3c4nnnn4)cc5
InChi:InChI=1S/C26H26N6O/c1-3-19-15-24-22(23(4-2)27-19)13-14-25(33)32(24)16-17-9-11-18(12-10-17)20-7-5-6-8-21(20)26-28-30-31-29-26/h5-12,15H,3-4,13-14,16H2,1-2H3,(H,28,29,30,31)
Definition date:2015-02-18
Last modified:2015-04-17
Release date:2015-04-22
Identifier:5,7-diethyl-1-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-3,4-dihydro-1,6-naphthyridin-2(1H)-one
S6L
S6L
Name:2-amino-N-[4-(2-amino-1-benzyl-3-cyano-indol-5-yl)oxyphenyl]acetamide
Formula:C24 H21 N5 O2
SMILES:NCC(=O)Nc1ccc(Oc2ccc3n(Cc4ccccc4)c(N)c(C#N)c3c2)cc1
InChi:InChI=1S/C24H21N5O2/c25-13-21-20-12-19(31-18-8-6-17(7-9-18)28-23(30)14-26)10-11-22(20)29(24(21)27)15-16-4-2-1-3-5-16/h1-12H,14-15,26-27H2,(H,28,30)
Definition date:2015-02-27
Last modified:2015-04-17
Release date:2015-04-22
Identifier:2-azanyl-N-[4-[2-azanyl-3-cyano-1-(phenylmethyl)indol-5-yl]oxyphenyl]ethanamide
TVU
TVU
Name:N-[1,1-bis(oxidanylidene)thian-4-yl]-7-(3,4-dimethoxyphenyl)-5-methyl-4-oxidanylidene-thieno[3,2-c]pyridine-2-carboxamide
Formula:C22 H24 N2 O6 S2
SMILES:COc1ccc(cc1OC)C2=CN(C)C(=O)c3cc(sc23)C(=O)NC4CC[S](=O)(=O)CC4
InChi:InChI=1S/C22H24N2O6S2/c1-24-12-16(13-4-5-17(29-2)18(10-13)30-3)20-15(22(24)26)11-19(31-20)21(25)23-14-6-8-32(27,28)9-7-14/h4-5,10-12,14H,6-9H2,1-3H3,(H,23,25)
Definition date:2015-04-03
Last modified:2015-04-17
Release date:2015-04-22
Identifier:N-[1,1-bis(oxidanylidene)thian-4-yl]-7-(3,4-dimethoxyphenyl)-5-methyl-4-oxidanylidene-thieno[3,2-c]pyridine-2-carboxamide
87T
87T
Name:N-(4-{[3-(1-methyl-1H-pyrazol-4-yl)-1H-indol-5-yl]oxy}phenyl)glycinamide
Formula:C20 H19 N5 O2
SMILES:O=C(Nc4ccc(Oc2ccc3ncc(c1cn(nc1)C)c3c2)cc4)CN
InChi:InChI=1S/C20H19N5O2/c1-25-12-13(10-23-25)18-11-22-19-7-6-16(8-17(18)19)27-15-4-2-14(3-5-15)24-20(26)9-21/h2-8,10-12,22H,9,21H2,1H3,(H,24,26)
Definition date:2015-02-27
Last modified:2015-04-17
Release date:2015-04-22
Identifier:N-(4-{[3-(1-methyl-1H-pyrazol-4-yl)-1H-indol-5-yl]oxy}phenyl)glycinamide
30M
30M
Name:N-[4-(1-oxo-1,2,3,4-tetrahydro-5H-pyrido[4,3-b]indol-5-yl)butyl]acetamide
Formula:C17 H21 N3 O2
SMILES:O=C3c2c1c(cccc1)n(c2CCN3)CCCCNC(=O)C
InChi:InChI=1S/C17H21N3O2/c1-12(21)18-9-4-5-11-20-14-7-3-2-6-13(14)16-15(20)8-10-19-17(16)22/h2-3,6-7H,4-5,8-11H2,1H3,(H,18,21)(H,19,22)
Definition date:2014-05-13
Last modified:2015-04-17
Release date:2015-04-22
Identifier:N-[4-(1-oxo-1,2,3,4-tetrahydro-5H-pyrido[4,3-b]indol-5-yl)butyl]acetamide
35K
35K
Name:(2S)-2-amino-4-(2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-6-yl)butanoic acid
Formula:C12 H13 N3 O4
SMILES:O=C(O)C(N)CCc1ccc2c(c1)NC(=O)C(=O)N2
InChi:InChI=1S/C12H13N3O4/c13-7(12(18)19)3-1-6-2-4-8-9(5-6)15-11(17)10(16)14-8/h2,4-5,7H,1,3,13H2,(H,14,16)(H,15,17)(H,18,19)/t7-/m0/s1
Definition date:2014-06-19
Last modified:2015-04-17
Release date:2015-04-22
Identifier:(2S)-2-amino-4-(2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-6-yl)butanoic acid
BBI
BBI
Name:(2-butyl-1-benzofuran-3-yl){4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl}methanone
Formula:C25 H29 I2 N O3
SMILES:Ic1cc(cc(I)c1OCCN(CC)CC)C(=O)c2c3ccccc3oc2CCCC
InChi:InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3
Definition date:2014-01-17
Last modified:2015-04-17
Release date:2015-04-22
Identifier:(2-butyl-1-benzofuran-3-yl){4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl}methanone
MD4
MD4
Name:(3-exo)-8,8-dimethyl-3-[4-(pyridin-4-yl)-1H-1,2,3-triazol-1-yl]-8-azoniabicyclo[3.2.1]octane
Formula:C16 H22 N5
SMILES:n1nn(cc1c2ccncc2)C4CC3CCC([N+]3(C)C)C4
InChi:InChI=1S/C16H22N5/c1-21(2)14-3-4-15(21)10-13(9-14)20-11-16(18-19-20)12-5-7-17-8-6-12/h5-8,11,13-15H,3-4,9-10H2,1-2H3/q+1/t13-,14-,15+
Definition date:2014-11-05
Last modified:2015-04-17
Release date:2015-04-22
Identifier:(3-exo)-8,8-dimethyl-3-[4-(pyridin-4-yl)-1H-1,2,3-triazol-1-yl]-8-azoniabicyclo[3.2.1]octane
MJP
MJP
Name:2-azanyl-N-[4-[(3-cyano-1H-indol-5-yl)oxy]phenyl]ethanamide
Formula:C17 H14 N4 O2
SMILES:O=C(Nc3ccc(Oc1cc2c(cc1)ncc2C#N)cc3)CN
InChi:InChI=1S/C17H14N4O2/c18-8-11-10-20-16-6-5-14(7-15(11)16)23-13-3-1-12(2-4-13)21-17(22)9-19/h1-7,10,20H,9,19H2,(H,21,22)
Definition date:2015-02-27
Last modified:2015-04-17
Release date:2015-04-22
Identifier:N-{4-[(3-cyano-1H-indol-5-yl)oxy]phenyl}glycinamide

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數據於2024-08-07公開中

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