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3JG
3JG
Name:(4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[4-(1,3-oxazol-5-yl)benzyl]-L-prolinamide
Formula:C21 H27 N3 O4
SMILES:O=C(N1CC(O)CC1C(=O)NCc3ccc(c2ocnc2)cc3)CC(C)(C)C
InChi:InChI=1S/C21H27N3O4/c1-21(2,3)9-19(26)24-12-16(25)8-17(24)20(27)23-10-14-4-6-15(7-5-14)18-11-22-13-28-18/h4-7,11,13,16-17,25H,8-10,12H2,1-3H3,(H,23,27)/t16-,17+/m1/s1
Definition date:2014-08-27
Last modified:2014-09-05
Release date:2014-09-10
Identifier:(4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[4-(1,3-oxazol-5-yl)benzyl]-L-prolinamide
3JH
3JH
Name:N-acetyl-L-leucyl-3-methyl-L-valyl-(4R)-4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide
Formula:C30 H43 N5 O5 S
SMILES:O=C(NC(C(=O)NC(C(=O)N1CC(O)CC1C(=O)NCc3ccc(c2scnc2C)cc3)C(C)(C)C)CC(C)C)C
InChi:InChI=1S/C30H43N5O5S/c1-17(2)12-23(33-19(4)36)27(38)34-26(30(5,6)7)29(40)35-15-22(37)13-24(35)28(39)31-14-20-8-10-21(11-9-20)25-18(3)32-16-41-25/h8-11,16-17,22-24,26,37H,12-15H2,1-7H3,(H,31,39)(H,33,36)(H,34,38)/t22-,23+,24+,26-/m1/s1
Definition date:2014-08-27
Last modified:2014-09-05
Release date:2014-09-10
Identifier:N-acetyl-L-leucyl-3-methyl-L-valyl-(4R)-4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide
3JJ
3JJ
Name:N-acetyl-3-methyl-L-valyl-3-methyl-L-valyl-(4R)-4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide
Formula:C30 H43 N5 O5 S
SMILES:O=C(NC(C(=O)NC(C(=O)N1CC(O)CC1C(=O)NCc3ccc(c2scnc2C)cc3)C(C)(C)C)C(C)(C)C)C
InChi:InChI=1S/C30H43N5O5S/c1-17-23(41-16-32-17)20-11-9-19(10-12-20)14-31-26(38)22-13-21(37)15-35(22)28(40)25(30(6,7)8)34-27(39)24(29(3,4)5)33-18(2)36/h9-12,16,21-22,24-25,37H,13-15H2,1-8H3,(H,31,38)(H,33,36)(H,34,39)/t21-,22+,24-,25-/m1/s1
Definition date:2014-08-27
Last modified:2014-09-05
Release date:2014-09-10
Identifier:N-acetyl-3-methyl-L-valyl-3-methyl-L-valyl-(4R)-4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide
3JK
3JK
Name:(4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[4-(4-methyl-1,3-oxazol-5-yl)benzyl]-L-prolinamide
Formula:C22 H29 N3 O4
SMILES:O=C(N1CC(O)CC1C(=O)NCc3ccc(c2ocnc2C)cc3)CC(C)(C)C
InChi:InChI=1S/C22H29N3O4/c1-14-20(29-13-24-14)16-7-5-15(6-8-16)11-23-21(28)18-9-17(26)12-25(18)19(27)10-22(2,3)4/h5-8,13,17-18,26H,9-12H2,1-4H3,(H,23,28)/t17-,18+/m1/s1
Definition date:2014-08-27
Last modified:2014-09-05
Release date:2014-09-10
Identifier:(4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[4-(4-methyl-1,3-oxazol-5-yl)benzyl]-L-prolinamide
3JO
3JO
Name:N-acetyl-L-phenylalanyl-3-methyl-L-valyl-(4R)-4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide
Formula:C33 H41 N5 O5 S
SMILES:O=C(NC(C(=O)NC(C(=O)N1CC(O)CC1C(=O)NCc3ccc(c2scnc2C)cc3)C(C)(C)C)Cc4ccccc4)C
InChi:InChI=1S/C33H41N5O5S/c1-20-28(44-19-35-20)24-13-11-23(12-14-24)17-34-31(42)27-16-25(40)18-38(27)32(43)29(33(3,4)5)37-30(41)26(36-21(2)39)15-22-9-7-6-8-10-22/h6-14,19,25-27,29,40H,15-18H2,1-5H3,(H,34,42)(H,36,39)(H,37,41)/t25-,26+,27+,29-/m1/s1
Definition date:2014-08-28
Last modified:2014-09-05
Release date:2014-09-10
Identifier:N-acetyl-L-phenylalanyl-3-methyl-L-valyl-(4R)-4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide
3JS
3JS
Name:(4R)-1-acetyl-4-hydroxy-L-prolyl-(4R)-4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide
Formula:C23 H28 N4 O5 S
SMILES:O=C(N1CC(O)CC1C(=O)N2CC(O)CC2C(=O)NCc4ccc(c3scnc3C)cc4)C
InChi:InChI=1S/C23H28N4O5S/c1-13-21(33-12-25-13)16-5-3-15(4-6-16)9-24-22(31)19-7-17(29)11-27(19)23(32)20-8-18(30)10-26(20)14(2)28/h3-6,12,17-20,29-30H,7-11H2,1-2H3,(H,24,31)/t17-,18-,19+,20+/m1/s1
Definition date:2014-08-28
Last modified:2014-09-05
Release date:2014-09-10
Identifier:(4R)-1-acetyl-4-hydroxy-L-prolyl-(4R)-4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide
3JT
3JT
Name:(4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[4-(1,3-thiazol-5-yl)benzyl]-L-prolinamide
Formula:C21 H27 N3 O3 S
SMILES:O=C(N1CC(O)CC1C(=O)NCc3ccc(c2scnc2)cc3)CC(C)(C)C
InChi:InChI=1S/C21H27N3O3S/c1-21(2,3)9-19(26)24-12-16(25)8-17(24)20(27)23-10-14-4-6-15(7-5-14)18-11-22-13-28-18/h4-7,11,13,16-17,25H,8-10,12H2,1-3H3,(H,23,27)/t16-,17+/m1/s1
Definition date:2014-08-28
Last modified:2014-09-05
Release date:2014-09-10
Identifier:(4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[4-(1,3-thiazol-5-yl)benzyl]-L-prolinamide
3JU
3JU
Name:(4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide
Formula:C22 H29 N3 O3 S
SMILES:O=C(N1CC(O)CC1C(=O)NCc3ccc(c2scnc2C)cc3)CC(C)(C)C
InChi:InChI=1S/C22H29N3O3S/c1-14-20(29-13-24-14)16-7-5-15(6-8-16)11-23-21(28)18-9-17(26)12-25(18)19(27)10-22(2,3)4/h5-8,13,17-18,26H,9-12H2,1-4H3,(H,23,28)/t17-,18+/m1/s1
Definition date:2014-08-28
Last modified:2014-09-05
Release date:2014-09-10
Identifier:(4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide
3JV
3JV
Name:(4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[3-methyl-4-(1,3-thiazol-5-yl)benzyl]-L-prolinamide
Formula:C22 H29 N3 O3 S
SMILES:O=C(N1CC(O)CC1C(=O)NCc3cc(c(c2scnc2)cc3)C)CC(C)(C)C
InChi:InChI=1S/C22H29N3O3S/c1-14-7-15(5-6-17(14)19-11-23-13-29-19)10-24-21(28)18-8-16(26)12-25(18)20(27)9-22(2,3)4/h5-7,11,13,16,18,26H,8-10,12H2,1-4H3,(H,24,28)/t16-,18+/m1/s1
Definition date:2014-08-28
Last modified:2014-09-05
Release date:2014-09-10
Identifier:(4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[3-methyl-4-(1,3-thiazol-5-yl)benzyl]-L-prolinamide
3JW
3JW
Name:Baricitinib
Formula:C16 H17 N7 O2 S
SMILES:O=S(=O)(N4CC(n3ncc(c2ncnc1c2ccn1)c3)(C4)CC#N)CC
InChi:InChI=1S/C16H17N7O2S/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20)
Definition date:2014-08-28
Last modified:2014-09-05
Release date:2014-09-10
Identifier:{1-(ethylsulfonyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]azetidin-3-yl}acetonitrile
41G
41G
Name:5-[2-(2-azanyl-7-methyl-6-oxidanylidene-1H-purin-9-ium-9-yl)ethanoyl]-2-oxidanyl-benzoic acid
Formula:C15 H14 N5 O5
SMILES:O=C(O)c1c(O)ccc(c1)C(=O)C[n+]3c2N=C(NC(=O)c2n(c3)C)N
InChi:InChI=1S/C15H13N5O5/c1-19-6-20(12-11(19)13(23)18-15(16)17-12)5-10(22)7-2-3-9(21)8(4-7)14(24)25/h2-4,6H,5H2,1H3,(H4-,16,17,18,21,22,23,24,25)/p+1
Definition date:2013-10-10
Last modified:2014-09-05
Release date:2013-10-30
Identifier:2-amino-9-[2-(3-carboxy-4-hydroxyphenyl)-2-oxoethyl]-7-methyl-6-oxo-6,7-dihydro-1H-purin-9-ium
47N
47N
Name:NEOAGAROBIOSE
Formula:C12 H20 O10
SMILES:O(C2OC1C(O)C(OC1)C2O)C3C(O)C(OC(O)C3O)CO
InChi:InChI=1S/C12H20O10/c13-1-3-5(14)10(7(16)11(18)20-3)22-12-8(17)9-6(15)4(21-12)2-19-9/h3-18H,1-2H2/t3-,4+,5+,6-,7-,8+,9-,10+,11-,12+/m1/s1
Definition date:2012-02-21
Last modified:2014-09-05
Identifier:3-O-(3,6-anhydro-alpha-L-galactopyranosyl)-beta-D-galactopyranose
48P
48P
Name:(1R,4R,5R)-1,4,5-trihydroxy-3-hydroxymethylcyclohex-2-ene-1-carboxylic acid
Formula:C8 H12 O6
SMILES:O=C(O)C1(O)C=C(CO)C(O)C(O)C1
InChi:InChI=1S/C8H12O6/c9-3-4-1-8(14,7(12)13)2-5(10)6(4)11/h1,5-6,9-11,14H,2-3H2,(H,12,13)/t5-,6-,8+/m1/s1
Definition date:2013-12-17
Last modified:2014-09-05
Release date:2014-04-16
Identifier:(1R,4R,5R)-1,4,5-trihydroxy-3-(hydroxymethyl)cyclohex-2-ene-1-carboxylic acid
48T
48T
Name:L-gamma-glutamyl-S-(2-biphenyl-4-yl-2-oxoethyl)-L-cysteinylglycine
Formula:C24 H27 N3 O7 S
SMILES:O=C(c2ccc(c1ccccc1)cc2)CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
InChi:InChI=1S/C24H27N3O7S/c25-18(24(33)34)10-11-21(29)27-19(23(32)26-12-22(30)31)13-35-14-20(28)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-9,18-19H,10-14,25H2,(H,26,32)(H,27,29)(H,30,31)(H,33,34)/t18-,19-/m0/s1
Definition date:2012-02-29
Last modified:2014-09-05
Release date:2013-02-01
Identifier:L-gamma-glutamyl-S-[2-(biphenyl-4-yl)-2-oxoethyl]-L-cysteinylglycine
4AU
4AU
Name:1H-benzimidazol-2-yl(1H-pyrrol-2-yl)methanone
Formula:C12 H9 N3 O
SMILES:O=C(c2nc1ccccc1n2)c3cccn3
InChi:InChI=1S/C12H9N3O/c16-11(10-6-3-7-13-10)12-14-8-4-1-2-5-9(8)15-12/h1-7,13H,(H,14,15)
Definition date:2012-05-15
Last modified:2014-09-05
Release date:2013-02-01
Identifier:1H-benzimidazol-2-yl(1H-pyrrol-2-yl)methanone
4D2
4D2
Name:5-[(2S)-4-methyl-2-[(pyridin-3-ylcarbonylamino)methyl]pentyl]-1,3-benzodioxole-4-carboxylic acid
Formula:C21 H24 N2 O5
SMILES:O=C(O)c1c(ccc2OCOc12)CC(CC(C)C)CNC(=O)c3cccnc3
InChi:InChI=1S/C21H24N2O5/c1-13(2)8-14(10-23-20(24)16-4-3-7-22-11-16)9-15-5-6-17-19(28-12-27-17)18(15)21(25)26/h3-7,11,13-14H,8-10,12H2,1-2H3,(H,23,24)(H,25,26)/t14-/m0/s1
Definition date:2013-12-22
Last modified:2014-09-05
Release date:2014-01-08
Identifier:5-[(2S)-4-methyl-2-{[(pyridin-3-ylcarbonyl)amino]methyl}pentyl]-1,3-benzodioxole-4-carboxylic acid
99A
99A
Name:N-{(3-endo)-8-[5-(benzylcarbamoyl)pyridin-2-yl]-8-azabicyclo[3.2.1]oct-3-yl}-2,5-dimethylbenzene-1,4-dicarboxamide
Formula:C30 H33 N5 O3
SMILES:O=C(N)c1c(cc(c(c1)C)C(=O)NC5CC4N(c3ncc(C(=O)NCc2ccccc2)cc3)C(CC4)C5)C
InChi:InChI=1S/C30H33N5O3/c1-18-13-26(19(2)12-25(18)28(31)36)30(38)34-22-14-23-9-10-24(15-22)35(23)27-11-8-21(17-32-27)29(37)33-16-20-6-4-3-5-7-20/h3-8,11-13,17,22-24H,9-10,14-16H2,1-2H3,(H2,31,36)(H,33,37)(H,34,38)/t22-,23+,24-
Definition date:2012-06-05
Last modified:2014-09-05
Release date:2012-08-24
Identifier:N-{(3-endo)-8-[5-(benzylcarbamoyl)pyridin-2-yl]-8-azabicyclo[3.2.1]oct-3-yl}-2,5-dimethylbenzene-1,4-dicarboxamide
9F4
9F4
Name:(1R,2R,3R)-2-[4-(5-fluoranylpyrimidin-2-yl)phenyl]-N-oxidanyl-3-phenyl-cyclopropane-1-carboxamide
Formula:C20 H16 F N3 O2
SMILES:O=C(NO)C4C(c1ccccc1)C4c3ccc(c2ncc(F)cn2)cc3
InChi:InChI=1S/C20H16FN3O2/c21-15-10-22-19(23-11-15)14-8-6-13(7-9-14)17-16(18(17)20(25)24-26)12-4-2-1-3-5-12/h1-11,16-18,26H,(H,24,25)/t16-,17-,18-/m1/s1
Definition date:2013-10-16
Last modified:2014-09-05
Release date:2013-12-11
Identifier:(1R,2R,3R)-2-[4-(5-fluoropyrimidin-2-yl)phenyl]-N-hydroxy-3-phenylcyclopropanecarboxamide
9FK
9FK
Name:5-(1-naphthalen-1-yl-1,2,3-triazol-4-yl)thiophene-2-sulfonamide
Formula:C16 H12 N4 O2 S2
SMILES:O=S(=O)(c4sc(c3nnn(c2c1ccccc1ccc2)c3)cc4)N
InChi:InChI=1S/C16H12N4O2S2/c17-24(21,22)16-9-8-15(23-16)13-10-20(19-18-13)14-7-3-5-11-4-1-2-6-12(11)14/h1-10H,(H2,17,21,22)
Definition date:2013-03-13
Last modified:2014-09-05
Release date:2014-01-22
Identifier:5-[1-(naphthalen-1-yl)-1H-1,2,3-triazol-4-yl]thiophene-2-sulfonamide
EF2
EF2
Name:S-Thalidomide
Formula:C13 H10 N2 O4
SMILES:O=C1NC(=O)CCC1N3C(=O)c2ccccc2C3=O
InChi:InChI=1S/C13H10N2O4/c16-10-6-5-9(11(17)14-10)15-12(18)7-3-1-2-4-8(7)13(15)19/h1-4,9H,5-6H2,(H,14,16,17)/t9-/m0/s1
Definition date:2013-12-05
Last modified:2014-09-05
Release date:2014-07-16
Identifier:2-[(3S)-2,6-dioxopiperidin-3-yl]-1H-isoindole-1,3(2H)-dione
EM7
EM7
Name:3-AMINO-N-METHYL-6-[3-(1H-TETRAZOL-5-YL)PHENYL]PYRAZINE-2-CARBOXAMIDE
Formula:C13 H12 N8 O
SMILES:O=C(NC)c3nc(c1cccc(c1)c2nnnn2)cnc3N
InChi:InChI=1S/C13H12N8O/c1-15-13(22)10-11(14)16-6-9(17-10)7-3-2-4-8(5-7)12-18-20-21-19-12/h2-6H,1H3,(H2,14,16)(H,15,22)(H,18,19,20,21)
Definition date:2012-03-22
Last modified:2014-09-05
Identifier:3-amino-N-methyl-6-[3-(1H-tetrazol-5-yl)phenyl]pyrazine-2-carboxamide
4V2
4V2
Name:3-(5-MERCAPTO-1,3,4-OXADIAZOL-2-YL)-PHENOL
Formula:C8 H6 N2 O2 S
SMILES:Sc1nnc(o1)c2cc(O)ccc2
InChi:InChI=1S/C8H6N2O2S/c11-6-3-1-2-5(4-6)7-9-10-8(13)12-7/h1-4,11H,(H,10,13)
Definition date:2011-12-10
Last modified:2014-09-05
Release date:2012-09-21
Identifier:3-(5-sulfanyl-1,3,4-oxadiazol-2-yl)phenol
4VA
4VA
Name:(2S)-4-amino-N-[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]-4-oxobutan-2-aminium
Formula:C19 H23 Cl F N2 O2
SMILES:Clc2ccc(c(F)c2Oc1ccccc1)C([NH2+]C(C)CC(=O)N)CC
InChi:InChI=1S/C19H22ClFN2O2/c1-3-16(23-12(2)11-17(22)24)14-9-10-15(20)19(18(14)21)25-13-7-5-4-6-8-13/h4-10,12,16,23H,3,11H2,1-2H3,(H2,22,24)/p+1/t12-,16+/m0/s1
Definition date:2012-08-16
Last modified:2014-09-05
Release date:2012-09-28
Identifier:(2S)-4-amino-N-[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]-4-oxobutan-2-aminium
4VW
4VW
Name:5-[(2S)-2-[[(4-aminophenyl)carbonylamino]methyl]-4-methyl-pentyl]-1,3-benzodioxole-4-carboxylic acid
Formula:C22 H26 N2 O5
SMILES:O=C(O)c1c(ccc2OCOc12)CC(CC(C)C)CNC(=O)c3ccc(N)cc3
InChi:InChI=1S/C22H26N2O5/c1-13(2)9-14(11-24-21(25)15-3-6-17(23)7-4-15)10-16-5-8-18-20(29-12-28-18)19(16)22(26)27/h3-8,13-14H,9-12,23H2,1-2H3,(H,24,25)(H,26,27)/t14-/m0/s1
Definition date:2013-12-19
Last modified:2014-09-05
Release date:2014-01-08
Identifier:5-[(2S)-2-{[(4-aminobenzoyl)amino]methyl}-4-methylpentyl]-1,3-benzodioxole-4-carboxylic acid
4WF
4WF
Name:5-azanyl-6-oxidanyl-1-(phenylmethyl)pyrimidine-2,4-dione
Formula:C11 H11 N3 O3
SMILES:O=C1C(=C(O)N(C(=O)N1)Cc2ccccc2)N
InChi:InChI=1S/C11H11N3O3/c12-8-9(15)13-11(17)14(10(8)16)6-7-4-2-1-3-5-7/h1-5,16H,6,12H2,(H,13,15,17)
Definition date:2012-04-27
Last modified:2014-09-05
Release date:2012-10-26
Identifier:5-amino-1-benzyl-6-hydroxypyrimidine-2,4(1H,3H)-dione

223532

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