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M9F
M9F
Name:(2S)-2-AMINO-6-[[(2R)-1-[[(2S)-1-HYDROXY-3-METHYLSULFANYL-1-OXO-BUTAN-2-YL]AMINO]-1-OXO-3-SULFANYL-PROPAN-2-YL]AMINO]-6-OXO-HEXANOIC ACID
Formula:C14 H25 N3 O6 S2
SMILES:CS[CH](C)[CH](NC(=O)[CH](CS)NC(=O)CCC[CH](N)C(O)=O)C(O)=O
InChi:InChI=1S/C14H25N3O6S2/c1-7(25-2)11(14(22)23)17-12(19)9(6-24)16-10(18)5-3-4-8(15)13(20)21/h7-9,11,24H,3-6,15H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)(H,22,23)/t7-,8-,9-,11+/m0/s1
Definition date:2011-01-21
Last modified:2011-08-26
Identifier:(2S)-2-amino-6-[[(2R)-1-[[(2S)-1-hydroxy-3-methylsulfanyl-1-oxo-butan-2-yl]amino]-1-oxo-3-sulfanyl-propan-2-yl]amino]-6-oxo-hexanoic acid
P88
P88
Name:7-(4-{[3-(2,6-dimethylphenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}phenyl)isoquinoline-3-carboxylic acid
Formula:C31 H28 N2 O4
SMILES:O=C(O)c2ncc1cc(ccc1c2)c5ccc(OCc4c(onc4c3c(cccc3C)C)C(C)C)cc5
InChi:InChI=1S/C31H28N2O4/c1-18(2)30-26(29(33-37-30)28-19(3)6-5-7-20(28)4)17-36-25-12-10-21(11-13-25)22-8-9-23-15-27(31(34)35)32-16-24(23)14-22/h5-16,18H,17H2,1-4H3,(H,34,35)
Definition date:2010-10-18
Last modified:2011-08-26
Identifier:7-(4-{[3-(2,6-dimethylphenyl)-5-(propan-2-yl)-1,2-oxazol-4-yl]methoxy}phenyl)isoquinoline-3-carboxylic acid
PB0
PB0
Name:(2S)-2-[(3R)-3-(acetylamino)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-{(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl}-4-phenylbutanamide
Formula:C36 H50 F2 N4 O5
SMILES:Fc1cc(cc(F)c1)CC(NC(=O)C(N2C(=O)C(NC(=O)C)(CC2)CC(C)C)CCc3ccccc3)C(O)C4NCC(OCCC)C4
InChi:InChI=1S/C36H50F2N4O5/c1-5-15-47-29-20-30(39-22-29)33(44)31(18-26-16-27(37)19-28(38)17-26)40-34(45)32(12-11-25-9-7-6-8-10-25)42-14-13-36(35(42)46,21-23(2)3)41-24(4)43/h6-10,16-17,19,23,29-33,39,44H,5,11-15,18,20-22H2,1-4H3,(H,40,45)(H,41,43)/t29-,30-,31+,32+,33-,36+/m1/s1
Definition date:2011-03-21
Last modified:2011-08-26
Identifier:(2S)-2-[(3R)-3-(acetylamino)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-{(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl}-4-phenylbutanamide
89P
89P
Name:6-(4-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}phenyl)quinoline-2-carboxylic acid
Formula:C29 H22 Cl2 N2 O4
SMILES:O=C(O)c5nc1c(cc(cc1)c4ccc(OCc3c(onc3c2c(Cl)cccc2Cl)C(C)C)cc4)cc5
InChi:InChI=1S/C29H22Cl2N2O4/c1-16(2)28-21(27(33-37-28)26-22(30)4-3-5-23(26)31)15-36-20-10-6-17(7-11-20)18-8-12-24-19(14-18)9-13-25(32-24)29(34)35/h3-14,16H,15H2,1-2H3,(H,34,35)
Definition date:2010-10-18
Last modified:2011-08-26
Identifier:6-(4-{[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazol-4-yl]methoxy}phenyl)quinoline-2-carboxylic acid
RTM
RTM
Name:3-(2-aminoquinolin-3-yl)-N-cyclohexyl-N-methylpropanamide
Formula:C19 H25 N3 O
SMILES:O=C(N(C1CCCCC1)C)CCc2cc3ccccc3nc2N
InChi:InChI=1S/C19H25N3O/c1-22(16-8-3-2-4-9-16)18(23)12-11-15-13-14-7-5-6-10-17(14)21-19(15)20/h5-7,10,13,16H,2-4,8-9,11-12H2,1H3,(H2,20,21)
Definition date:2011-05-04
Last modified:2011-08-26
Identifier:3-(2-aminoquinolin-3-yl)-N-cyclohexyl-N-methylpropanamide
RTN
RTN
Name:3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-cyclohexylpropanamide
Formula:C25 H29 N3 O
SMILES:O=C(NC1CCCCC1)CCc2cc3cc(ccc3nc2N)c4ccccc4C
InChi:InChI=1S/C25H29N3O/c1-17-7-5-6-10-22(17)18-11-13-23-20(15-18)16-19(25(26)28-23)12-14-24(29)27-21-8-3-2-4-9-21/h5-7,10-11,13,15-16,21H,2-4,8-9,12,14H2,1H3,(H2,26,28)(H,27,29)
Definition date:2011-05-05
Last modified:2011-08-26
Identifier:3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-cyclohexylpropanamide
S0N
S0N
Name:o-succinylbenzoyl-N-coenzyme A
Formula:C32 H45 N8 O20 P3
SMILES:O=C(O)c1ccccc1C(=O)CCC(=O)NCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC4OC(n3cnc2c(ncnc23)N)C(O)C4OP(=O)(O)O
InChi:InChI=1S/C32H45N8O20P3/c1-32(2,26(45)29(46)36-10-9-22(43)35-12-11-34-21(42)8-7-19(41)17-5-3-4-6-18(17)31(47)48)14-57-63(54,55)60-62(52,53)56-13-20-25(59-61(49,50)51)24(44)30(58-20)40-16-39-23-27(33)37-15-38-28(23)40/h3-6,15-16,20,24-26,30,44-45H,7-14H2,1-2H3,(H,34,42)(H,35,43)(H,36,46)(H,47,48)(H,52,53)(H,54,55)(H2,33,37,38)(H2,49,50,51)/t20-,24-,25-,26+,30-/m1/s1
Definition date:2011-08-05
Last modified:2011-08-19
Identifier:2-{(3R,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14,19,22-tetraoxo-2,4,6-trioxa-11,15,18-triaza-3lambda~5~,5lambda~5~-diphosphadocosan-22-yl}benzoic acid (non-preferred name)
VSP
VSP
Name:N-(3-{[4-amino-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]methyl}phenyl)ethanesulfonamide
Formula:C17 H22 N6 O2 S
SMILES:O=S(=O)(Nc1cccc(c1)Cc3nn(c2ncnc(c23)N)C(C)C)CC
InChi:InChI=1S/C17H22N6O2S/c1-4-26(24,25)22-13-7-5-6-12(8-13)9-14-15-16(18)19-10-20-17(15)23(21-14)11(2)3/h5-8,10-11,22H,4,9H2,1-3H3,(H2,18,19,20)
Definition date:2011-07-18
Last modified:2011-08-12
Identifier:N-(3-{[4-amino-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]methyl}phenyl)ethanesulfonamide
TD1
TD1
Name:O-[(2S)-2-amino-3-hydroxypropanoyl]-N-(2,3-dihydroxybenzoyl)-L-serine
Formula:C13 H16 N2 O8
SMILES:O=C(O)C(NC(=O)c1cccc(O)c1O)COC(=O)C(N)CO
InChi:InChI=1S/C13H16N2O8/c14-7(4-16)13(22)23-5-8(12(20)21)15-11(19)6-2-1-3-9(17)10(6)18/h1-3,7-8,16-18H,4-5,14H2,(H,15,19)(H,20,21)/t7-,8-/m0/s1
Definition date:2011-08-05
Last modified:2011-08-12
Identifier:O-[(2S)-2-amino-3-hydroxypropanoyl]-N-(2,3-dihydroxybenzoyl)-L-serine
FMV
FMV
Name:(1S,3R,5Z,7E,14beta,17alpha,20S)-20-[5-(1-hydroxy-1-methylethyl)furan-2-yl]-9,10-secopregna-5,7,10-triene-1,3-diol
Formula:C28 H40 O4
SMILES:OC(c1oc(cc1)C(C3CCC4C(=CC=C2/C(=C)C(O)CC(O)C2)CCCC34C)C)(C)C
InChi:InChI=1S/C28H40O4/c1-17-20(15-21(29)16-24(17)30)9-8-19-7-6-14-28(5)22(10-11-23(19)28)18(2)25-12-13-26(32-25)27(3,4)31/h8-9,12-13,18,21-24,29-31H,1,6-7,10-11,14-16H2,2-5H3/b19-8+,20-9-/t18-,21+,22+,23-,24-,28+/m0/s1
Definition date:2010-08-24
Last modified:2011-08-12
Identifier:(1S,3R,5Z,7E,14beta,17alpha,20S)-20-[5-(2-hydroxypropan-2-yl)furan-2-yl]-9,10-secopregna-5,7,10-triene-1,3-diol
3NS
3NS
Name:(3S)-4-hydroxy-3-{[(2S)-4-{[2-(2-methyl-1H-benzimidazol-1-yl)ethyl]amino}-2-(1-methylethyl)-4-oxobutanoyl]amino}butanoic acid
Formula:C21 H30 N4 O5
SMILES:O=C(O)CC(NC(=O)C(C(C)C)CC(=O)NCCn1c2ccccc2nc1C)CO
InChi:InChI=1S/C21H30N4O5/c1-13(2)16(21(30)24-15(12-26)10-20(28)29)11-19(27)22-8-9-25-14(3)23-17-6-4-5-7-18(17)25/h4-7,13,15-16,26H,8-12H2,1-3H3,(H,22,27)(H,24,30)(H,28,29)/t15-,16-/m0/s1
Definition date:2010-07-06
Last modified:2011-08-12
Identifier:(3S)-4-hydroxy-3-{[(2S)-4-{[2-(2-methyl-1H-benzimidazol-1-yl)ethyl]amino}-4-oxo-2-(propan-2-yl)butanoyl]amino}butanoic acid
GLM
GLM
Name:1-AMINO-PROPAN-2-ONE
Formula:C3 H7 N O
SMILES:O=C(C)CN
InChi:InChI=1S/C3H7NO/c1-3(5)2-4/h2,4H2,1H3
Definition date:1999-07-08
Last modified:2011-08-06
Identifier:1-aminopropan-2-one
NAM
NAM
Name:NAM NAPTHYLAMINOALANINE
Formula:C13 H14 N2 O
SMILES:O=C(N)C(N)Cc2cccc1ccccc12
InChi:InChI=1S/C13H14N2O/c14-12(13(15)16)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7,12H,8,14H2,(H2,15,16)/t12-/m0/s1
Definition date:1999-07-08
Last modified:2011-08-06
Identifier:(2S)-2-amino-3-naphthalen-1-ylpropanamide (non-preferred name)
DPH
DPH
Name:DEAMINO-METHYL-PHENYLALANINE
Formula:C10 H12 O2
SMILES:O=C(O)C(C)Cc1ccccc1
InChi:InChI=1S/C10H12O2/c1-8(10(11)12)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12)/t8-/m0/s1
Definition date:1999-07-08
Last modified:2011-08-06
Identifier:(2S)-2-methyl-3-phenylpropanoic acid
OPH
OPH
Name:2-HYDROXY-3-PHENYL-PROPIONIC ACID METHYL ESTER
Formula:C10 H12 O3
SMILES:O=C(OC)C(O)Cc1ccccc1
InChi:InChI=1S/C10H12O3/c1-13-10(12)9(11)7-8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3/t9-/m0/s1
Definition date:1999-07-08
Last modified:2011-08-06
Identifier:methyl (2S)-2-hydroxy-3-phenylpropanoate
NH5
NH5
Name:N-cyclohexyl-N~3~-[2-(3,4-dichlorophenyl)ethyl]-N-(2-{[2-(5-hydroxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-8-yl)ethyl]amino}ethyl)-beta-alaninamide
Formula:C29 H38 Cl2 N4 O4
SMILES:Clc1ccc(cc1Cl)CCNCCC(=O)N(C2CCCCC2)CCNCCc3ccc(O)c4NC(=O)COc34
InChi:InChI=1S/C29H38Cl2N4O4/c30-23-8-6-20(18-24(23)31)10-13-32-15-12-27(38)35(22-4-2-1-3-5-22)17-16-33-14-11-21-7-9-25(36)28-29(21)39-19-26(37)34-28/h6-9,18,22,32-33,36H,1-5,10-17,19H2,(H,34,37)
Definition date:2011-06-06
Last modified:2011-08-05
Identifier:N-cyclohexyl-N~3~-[2-(3,4-dichlorophenyl)ethyl]-N-(2-{[2-(5-hydroxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-8-yl)ethyl]amino}ethyl)-beta-alaninamide
AGT
AGT
Name:S-{(S)-AMINO[(4-AMINOBUTYL)AMINO]METHYL}-L-CYSTEINE
Formula:C8 H20 N4 O2 S
SMILES:O=C(O)C(N)CSC(NCCCCN)N
InChi:InChI=1S/C8H20N4O2S/c9-3-1-2-4-12-8(11)15-5-6(10)7(13)14/h6,8,12H,1-5,9-11H2,(H,13,14)/t6-,8-/m0/s1
Definition date:2006-08-17
Last modified:2011-08-04
Identifier:S-{(S)-amino[(4-aminobutyl)amino]methyl}-L-cysteine
E08
E08
Name:TRIHYDROXY-[(1S)-1-[(2-PROPAN-2-YLPHENYL)CARBONYLAMINO]ETHYL]BORON
Formula:C12 H19 B N O4
SMILES:CC(C)c1ccccc1C(=O)N[CH](C)[B-](O)(O)O
InChi:InChI=1S/C12H19BNO4/c1-8(2)10-6-4-5-7-11(10)12(15)14-9(3)13(16,17)18/h4-9,16-18H,1-3H3,(H,14,15)/q-1/t9-/m1/s1
Definition date:2010-12-15
Last modified:2011-07-29
Identifier:trihydroxy-[(1S)-1-[(2-propan-2-ylphenyl)carbonylamino]ethyl]boron
3FX
3FX
Name:(2R)-3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic acid
Formula:C9 H19 N O4 S
SMILES:O=S(=O)(O)CC(O)CNC1CCCCC1
InChi:InChI=1S/C9H19NO4S/c11-9(7-15(12,13)14)6-10-8-4-2-1-3-5-8/h8-11H,1-7H2,(H,12,13,14)/t9-/m1/s1
Definition date:2011-06-17
Last modified:2011-07-29
Identifier:(2R)-3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic acid
2A3
2A3
Name:(2R)-2-aminopropan-1-ol
Formula:C3 H9 N O
SMILES:OCC(N)C
InChi:InChI=1S/C3H9NO/c1-3(4)2-5/h3,5H,2,4H2,1H3/t3-/m1/s1
Definition date:2010-10-11
Last modified:2011-07-29
Identifier:(2R)-2-aminopropan-1-ol
FBO
FBO
Name:L-phenylalanyl-N6-[(benzyloxy)carbonyl]-N1-hydroxy-L-lysinamide
Formula:C23 H30 N4 O5
SMILES:O=C(NO)C(NC(=O)C(N)Cc1ccccc1)CCCCNC(=O)OCc2ccccc2
InChi:InChI=1S/C23H30N4O5/c24-19(15-17-9-3-1-4-10-17)21(28)26-20(22(29)27-31)13-7-8-14-25-23(30)32-16-18-11-5-2-6-12-18/h1-6,9-12,19-20,31H,7-8,13-16,24H2,(H,25,30)(H,26,28)(H,27,29)/t19-,20-/m0/s1
Definition date:2011-01-24
Last modified:2011-07-22
Identifier:L-phenylalanyl-N~6~-[(benzyloxy)carbonyl]-N-hydroxy-L-lysinamide
M7R
M7R
Name:(2R)-2-benzyl-3-(4-propoxy-3-{[({4-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]phenyl}carbonyl)amino]methyl}phenyl)propanoic acid
Formula:C37 H43 N O4
SMILES:O=C(O)C(Cc1ccccc1)Cc2cc(c(OCCC)cc2)CNC(=O)c3ccc(cc3)C46CC5CC(CC(C4)C5)C6
InChi:InChI=1S/C37H43NO4/c1-2-14-42-34-13-8-26(19-31(36(40)41)18-25-6-4-3-5-7-25)20-32(34)24-38-35(39)30-9-11-33(12-10-30)37-21-27-15-28(22-37)17-29(16-27)23-37/h3-13,20,27-29,31H,2,14-19,21-24H2,1H3,(H,38,39)(H,40,41)/t27-,28+,29-,31-,37-/m1/s1
Definition date:2010-09-07
Last modified:2011-07-22
Identifier:(2R)-2-benzyl-3-{4-propoxy-3-[({4-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]benzoyl}amino)methyl]phenyl}propanoic acid
M7S
M7S
Name:(2S)-2-benzyl-3-(4-propoxy-3-{[({4-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]phenyl}carbonyl)amino]methyl}phenyl)propanoic acid
Formula:C37 H43 N O4
SMILES:O=C(O)C(Cc1ccccc1)Cc2cc(c(OCCC)cc2)CNC(=O)c3ccc(cc3)C46CC5CC(CC(C4)C5)C6
InChi:InChI=1S/C37H43NO4/c1-2-14-42-34-13-8-26(19-31(36(40)41)18-25-6-4-3-5-7-25)20-32(34)24-38-35(39)30-9-11-33(12-10-30)37-21-27-15-28(22-37)17-29(16-27)23-37/h3-13,20,27-29,31H,2,14-19,21-24H2,1H3,(H,38,39)(H,40,41)/t27-,28+,29-,31-,37-/m0/s1
Definition date:2010-09-07
Last modified:2011-07-22
Identifier:(2S)-2-benzyl-3-{4-propoxy-3-[({4-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]benzoyl}amino)methyl]phenyl}propanoic acid
1DI
1DI
Name:(2R)-2-amino-3-(2,4-dichlorophenyl)-1-(1,3-dihydro-2H-isoindol-2-yl)propan-1-one
Formula:C17 H16 Cl2 N2 O
SMILES:Clc1ccc(c(Cl)c1)CC(N)C(=O)N3Cc2ccccc2C3
InChi:InChI=1S/C17H16Cl2N2O/c18-14-6-5-11(15(19)8-14)7-16(20)17(22)21-9-12-3-1-2-4-13(12)10-21/h1-6,8,16H,7,9-10,20H2/t16-/m1/s1
Definition date:2011-06-16
Last modified:2011-07-15
Identifier:(2R)-2-amino-3-(2,4-dichlorophenyl)-1-(1,3-dihydro-2H-isoindol-2-yl)propan-1-one
OEU
OEU
Name:N-{(2S)-1-[(2-chlorobenzyl)amino]-1-oxo-4-phenylbutan-2-yl}-N~2~-[3-(2-methylphenyl)propanoyl]-L-threoninamide
Formula:C31 H36 Cl N3 O4
SMILES:Clc1ccccc1CNC(=O)C(NC(=O)C(NC(=O)CCc2ccccc2C)C(O)C)CCc3ccccc3
InChi:InChI=1S/C31H36ClN3O4/c1-21-10-6-7-13-24(21)17-19-28(37)35-29(22(2)36)31(39)34-27(18-16-23-11-4-3-5-12-23)30(38)33-20-25-14-8-9-15-26(25)32/h3-15,22,27,29,36H,16-20H2,1-2H3,(H,33,38)(H,34,39)(H,35,37)/t22-,27+,29+/m1/s1
Definition date:2011-06-17
Last modified:2011-07-15
Identifier:N-{(2S)-1-[(2-chlorobenzyl)amino]-1-oxo-4-phenylbutan-2-yl}-N~2~-[3-(2-methylphenyl)propanoyl]-L-threoninamide

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