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KOL
KOL
Name:(4R,5S)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid
Formula:C17 H27 N3 O5 S
SMILES:O=C(O)C2=C(SC1CC(C(=O)N(C)C)NC1)C(C(N2)C(C=O)C(O)C)C
InChi:InChI=1S/C17H27N3O5S/c1-8-13(11(7-21)9(2)22)19-14(17(24)25)15(8)26-10-5-12(18-6-10)16(23)20(3)4/h7-13,18-19,22H,5-6H2,1-4H3,(H,24,25)/t8-,9-,10+,11-,12+,13-/m1/s1
Synonyms:Meropenem, open form
Definition date:2011-06-13
Last modified:2012-05-09
Identifier:(4R,5S)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid
L0H
L0H
Name:N-[3-(1H-BENZIMIDAZOL-2-YL)-1H-PYRAZOL-4-YL]BENZAMIDE
Formula:C17 H13 N5 O
SMILES:O=C(c1ccccc1)Nc4cnnc4c2nc3c(n2)cccc3
InChi:InChI=1S/C17H13N5O/c23-17(11-6-2-1-3-7-11)21-14-10-18-22-15(14)16-19-12-8-4-5-9-13(12)20-16/h1-10H,(H,18,22)(H,19,20)(H,21,23)
Definition date:2008-10-17
Last modified:2012-05-09
Identifier:N-[3-(1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]benzamide
04E
04E
Name:iodoacetic acid
Formula:C2 H3 I O2
SMILES:ICC(=O)O
InChi:InChI=1S/C2H3IO2/c3-1-2(4)5/h1H2,(H,4,5)
Definition date:2012-05-07
Last modified:2012-05-07
Identifier:iodoacetic acid
ABG
ABG
Name:ADENOSINE 5'-[BETA,GAMMA-METHYLENE]TRIPHOSPHATE
Formula:C11 H18 N5 O12 P3
SMILES:O=P(O)(O)CP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
InChi:InChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-31(24,25)28-30(22,23)4-29(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H,24,25)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1
Definition date:2000-11-15
Last modified:2012-05-07
Identifier:5'-O-[(S)-hydroxy{[(R)-hydroxy(phosphonomethyl)phosphoryl]oxy}phosphoryl]adenosine
V04
V04
Name:4-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydroxyethoxy)-1H-indazole-5-carboxamide
Formula:C16 H14 F I N4 O3
SMILES:Ic1ccc(c(F)c1)Nc2c(ccc3c2cnn3)C(=O)NOCCO
InChi:InChI=1S/C16H14FIN4O3/c17-12-7-9(18)1-3-14(12)20-15-10(16(24)22-25-6-5-23)2-4-13-11(15)8-19-21-13/h1-4,7-8,20,23H,5-6H2,(H,19,21)(H,22,24)
Definition date:2012-01-11
Last modified:2012-05-04
Identifier:4-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydroxyethoxy)-1H-indazole-5-carboxamide
0KX
0KX
Name:2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]cytidine
Formula:C9 H17 N4 O12 P3
SMILES:O=P(O)(O)OP(=O)(O)NP(=O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)CC2O
InChi:InChI=1S/C9H17N4O12P3/c10-7-1-2-13(9(15)11-7)8-3-5(14)6(24-8)4-23-26(16,17)12-27(18,19)25-28(20,21)22/h1-2,5-6,8,14H,3-4H2,(H2,10,11,15)(H2,20,21,22)(H3,12,16,17,18,19)/t5-,6+,8+/m0/s1
Definition date:2012-02-06
Last modified:2012-05-04
Identifier:2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]cytidine
3V0
3V0
Name:N-{[(2R)-2,3-dihydroxypropyl]oxy}-3-[(2-fluoro-4-iodophenyl)amino]furo[3,2-c]pyridine-2-carboxamide
Formula:C17 H15 F I N3 O5
SMILES:Ic1ccc(c(F)c1)Nc2c3c(oc2C(=O)NOCC(O)CO)ccnc3
InChi:InChI=1S/C17H15FIN3O5/c18-12-5-9(19)1-2-13(12)21-15-11-6-20-4-3-14(11)27-16(15)17(25)22-26-8-10(24)7-23/h1-6,10,21,23-24H,7-8H2,(H,22,25)/t10-/m1/s1
Definition date:2012-01-11
Last modified:2012-05-04
Identifier:N-{[(2R)-2,3-dihydroxypropyl]oxy}-3-[(2-fluoro-4-iodophenyl)amino]furo[3,2-c]pyridine-2-carboxamide
734
734
Name:5-chloro-7-[(R)-furan-2-yl(pyridin-2-ylamino)methyl]quinolin-8-ol
Formula:C19 H14 Cl N3 O2
SMILES:Clc1cc(c(O)c2ncccc12)C(Nc3ncccc3)c4occc4
InChi:InChI=1S/C19H14ClN3O2/c20-14-11-13(19(24)18-12(14)5-3-9-22-18)17(15-6-4-10-25-15)23-16-7-1-2-8-21-16/h1-11,17,24H,(H,21,23)/t17-/m1/s1
Definition date:2010-07-15
Last modified:2012-05-04
Identifier:5-chloro-7-[(R)-furan-2-yl(pyridin-2-ylamino)methyl]quinolin-8-ol
HQ2
HQ2
Name:8-hydroxy-3-(piperazin-1-yl)quinoline-5-carboxylic acid
Formula:C14 H15 N3 O3
SMILES:O=C(O)c2c1cc(cnc1c(O)cc2)N3CCNCC3
InChi:InChI=1S/C14H15N3O3/c18-12-2-1-10(14(19)20)11-7-9(8-16-13(11)12)17-5-3-15-4-6-17/h1-2,7-8,15,18H,3-6H2,(H,19,20)
Definition date:2011-05-11
Last modified:2012-05-04
Identifier:8-hydroxy-3-(piperazin-1-yl)quinoline-5-carboxylic acid
FPQ
FPQ
Name:(2R)-3-(phosphonooxy)-2-{[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]oxy}propanoic acid
Formula:C18 H31 O7 P
SMILES:O=C(O)C(OC/C=C(/C)CCC=C(/C)CCC=C(/C)C)COP(=O)(O)O
InChi:InChI=1S/C18H31O7P/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-24-17(18(19)20)13-25-26(21,22)23/h7,9,11,17H,5-6,8,10,12-13H2,1-4H3,(H,19,20)(H2,21,22,23)/b15-9+,16-11-/t17-/m1/s1
Definition date:2011-11-22
Last modified:2012-05-04
Identifier:(2R)-3-(phosphonooxy)-2-{[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]oxy}propanoic acid
0G1
0G1
Name:3-[3-(4-methoxyphenyl)-2-(1H-thieno[3,2-c]pyrazol-3-yl)-1H-indol-6-yl]pentan-3-ol
Formula:C25 H25 N3 O2 S
SMILES:n5c(c3c(c1ccc(OC)cc1)c2ccc(cc2n3)C(O)(CC)CC)c4sccc4n5
InChi:InChI=1S/C25H25N3O2S/c1-4-25(29,5-2)16-8-11-18-20(14-16)26-22(23-24-19(27-28-23)12-13-31-24)21(18)15-6-9-17(30-3)10-7-15/h6-14,26,29H,4-5H2,1-3H3,(H,27,28)
Definition date:2012-01-05
Last modified:2012-04-27
Identifier:3-[3-(4-methoxyphenyl)-2-(1H-thieno[3,2-c]pyrazol-3-yl)-1H-indol-6-yl]pentan-3-ol
0G2
0G2
Name:3-[2-(5-phenyl-2H-thieno[3,2-c]pyrazol-3-yl)-1H-indol-6-yl]pentan-3-ol
Formula:C24 H23 N3 O S
SMILES:n3nc(c2cc1ccc(cc1n2)C(O)(CC)CC)c4sc(cc34)c5ccccc5
InChi:InChI=1S/C24H23N3OS/c1-3-24(28,4-2)17-11-10-16-12-19(25-18(16)13-17)22-23-20(26-27-22)14-21(29-23)15-8-6-5-7-9-15/h5-14,25,28H,3-4H2,1-2H3,(H,26,27)
Definition date:2012-01-05
Last modified:2012-04-27
Identifier:3-[2-(5-phenyl-2H-thieno[3,2-c]pyrazol-3-yl)-1H-indol-6-yl]pentan-3-ol
0JE
0JE
Name:3-[5-(5-ethoxy-6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-1,1-diethylurea
Formula:C17 H21 F N6 O2
SMILES:O=C(Nc3c(c2nc1cc(OCC)c(F)cc1n2)nnc3)N(CC)CC
InChi:InChI=1S/C17H21FN6O2/c1-4-24(5-2)17(25)22-13-9-19-23-15(13)16-20-11-7-10(18)14(26-6-3)8-12(11)21-16/h7-9H,4-6H2,1-3H3,(H,19,23)(H,20,21)(H,22,25)
Definition date:2012-01-23
Last modified:2012-04-27
Identifier:3-[5-(5-ethoxy-6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-1,1-diethylurea
0LJ
0LJ
Name:N-[(1R,2R)-2-carbamimidamido-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)ethanediamide
Formula:C18 H17 Cl F N5 O2
SMILES:Clc1ccc(cc1F)NC(=O)C(=O)NC3c2ccccc2CC3NC(=[N@H])N
InChi:InChI=1S/C18H17ClFN5O2/c19-12-6-5-10(8-13(12)20)23-16(26)17(27)25-15-11-4-2-1-3-9(11)7-14(15)24-18(21)22/h1-6,8,14-15H,7H2,(H,23,26)(H,25,27)(H4,21,22,24)/t14-,15-/m1/s1
Definition date:2012-02-17
Last modified:2012-04-27
Identifier:N-[(1R,2R)-2-carbamimidamido-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)ethanediamide
0LK
0LK
Name:N-[(1S,2S)-2-carbamimidamido-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)ethanediamide
Formula:C18 H17 Cl F N5 O2
SMILES:Clc1ccc(cc1F)NC(=O)C(=O)NC3c2ccccc2CC3NC(=[N@H])N
InChi:InChI=1S/C18H17ClFN5O2/c19-12-6-5-10(8-13(12)20)23-16(26)17(27)25-15-11-4-2-1-3-9(11)7-14(15)24-18(21)22/h1-6,8,14-15H,7H2,(H,23,26)(H,25,27)(H4,21,22,24)/t14-,15-/m0/s1
Definition date:2012-02-17
Last modified:2012-04-27
Identifier:N-[(1S,2S)-2-carbamimidamido-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)ethanediamide
0LL
0LL
Name:N-[(1S,2S)-2-amino-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)ethanediamide
Formula:C17 H15 Cl F N3 O2
SMILES:Clc1ccc(cc1F)NC(=O)C(=O)NC3c2ccccc2CC3N
InChi:InChI=1S/C17H15ClFN3O2/c18-12-6-5-10(8-13(12)19)21-16(23)17(24)22-15-11-4-2-1-3-9(11)7-14(15)20/h1-6,8,14-15H,7,20H2,(H,21,23)(H,22,24)/t14-,15-/m0/s1
Definition date:2012-02-17
Last modified:2012-04-27
Identifier:N-[(1S,2S)-2-amino-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)ethanediamide
0LM
0LM
Name:N-(4-chloro-3-fluorophenyl)-N'-(1,2,2,6,6-pentamethylpiperidin-4-yl)ethanediamide
Formula:C18 H25 Cl F N3 O2
SMILES:Clc1ccc(cc1F)NC(=O)C(=O)NC2CC(N(C)C(C)(C)C2)(C)C
InChi:InChI=1S/C18H25ClFN3O2/c1-17(2)9-12(10-18(3,4)23(17)5)22-16(25)15(24)21-11-6-7-13(19)14(20)8-11/h6-8,12H,9-10H2,1-5H3,(H,21,24)(H,22,25)
Definition date:2012-02-17
Last modified:2012-04-27
Identifier:N-(4-chloro-3-fluorophenyl)-N'-(1,2,2,6,6-pentamethylpiperidin-4-yl)ethanediamide
2TD
2TD
Name:tridec-12-en-2-one
Formula:C13 H24 O
SMILES:O=C(CCCCCCCCCC=C)C
InChi:InChI=1S/C13H24O/c1-3-4-5-6-7-8-9-10-11-12-13(2)14/h3H,1,4-12H2,2H3
Definition date:2008-11-05
Last modified:2012-04-27
Identifier:tridec-12-en-2-one
477
477
Name:3-{2-[5-(difluoromethyl)-2H-thieno[3,2-c]pyrazol-3-yl]-1H-indol-6-yl}pentan-3-ol
Formula:C19 H19 F2 N3 O S
SMILES:FC(F)c3sc4c(c2cc1ccc(cc1n2)C(O)(CC)CC)nnc4c3
InChi:InChI=1S/C19H19F2N3OS/c1-3-19(25,4-2)11-6-5-10-7-13(22-12(10)8-11)16-17-14(23-24-16)9-15(26-17)18(20)21/h5-9,18,22,25H,3-4H2,1-2H3,(H,23,24)
Definition date:2012-01-05
Last modified:2012-04-27
Identifier:3-{2-[5-(difluoromethyl)-2H-thieno[3,2-c]pyrazol-3-yl]-1H-indol-6-yl}pentan-3-ol
BLF
BLF
Name:6-chloro-3-[1-(4-chlorobenzyl)-4-phenyl-1H-imidazol-5-yl]-N-[2-(morpholin-4-yl)ethyl]-1H-indole-2-carboxamide
Formula:C31 H29 Cl2 N5 O2
SMILES:Clc1ccc(cc1)Cn3cnc(c2ccccc2)c3c5c4ccc(Cl)cc4nc5C(=O)NCCN6CCOCC6
InChi:InChI=1S/C31H29Cl2N5O2/c32-23-8-6-21(7-9-23)19-38-20-35-28(22-4-2-1-3-5-22)30(38)27-25-11-10-24(33)18-26(25)36-29(27)31(39)34-12-13-37-14-16-40-17-15-37/h1-11,18,20,36H,12-17,19H2,(H,34,39)
Definition date:2012-02-01
Last modified:2012-04-27
Identifier:6-chloro-3-[1-(4-chlorobenzyl)-4-phenyl-1H-imidazol-5-yl]-N-[2-(morpholin-4-yl)ethyl]-1H-indole-2-carboxamide
RWY
RWY
Name:2-(4-phenoxyphenoxy)ethyl thiocyanate
Formula:C15 H13 N O2 S
SMILES:N#CSCCOc2ccc(Oc1ccccc1)cc2
InChi:InChI=1S/C15H13NO2S/c16-12-19-11-10-17-13-6-8-15(9-7-13)18-14-4-2-1-3-5-14/h1-9H,10-11H2
Definition date:2011-05-11
Last modified:2012-04-20
Identifier:2-(4-phenoxyphenoxy)ethyl thiocyanate
S00
S00
Name:N-(benzylsulfonyl)-3-cyclohexyl-D-alanyl-N-(4-carbamimidoylbenzyl)-L-prolinamide
Formula:C29 H39 N5 O4 S
SMILES:O=C(NCc1ccc(C(=[N@H])N)cc1)C4N(C(=O)C(NS(=O)(=O)Cc2ccccc2)CC3CCCCC3)CCC4
InChi:InChI=1S/C29H39N5O4S/c30-27(31)24-15-13-22(14-16-24)19-32-28(35)26-12-7-17-34(26)29(36)25(18-21-8-3-1-4-9-21)33-39(37,38)20-23-10-5-2-6-11-23/h2,5-6,10-11,13-16,21,25-26,33H,1,3-4,7-9,12,17-20H2,(H3,30,31)(H,32,35)/t25-,26+/m1/s1
Definition date:2011-04-25
Last modified:2012-04-20
Identifier:N-(benzylsulfonyl)-3-cyclohexyl-D-alanyl-N-(4-carbamimidoylbenzyl)-L-prolinamide
S04
S04
Name:N-(benzylsulfonyl)-3-cyclohexyl-D-alanyl-N-[2-(aminomethyl)-5-chlorobenzyl]-L-prolinamide
Formula:C29 H39 Cl N4 O4 S
SMILES:O=C(NCc1cc(Cl)ccc1CN)C4N(C(=O)C(NS(=O)(=O)Cc2ccccc2)CC3CCCCC3)CCC4
InChi:InChI=1S/C29H39ClN4O4S/c30-25-14-13-23(18-31)24(17-25)19-32-28(35)27-12-7-15-34(27)29(36)26(16-21-8-3-1-4-9-21)33-39(37,38)20-22-10-5-2-6-11-22/h2,5-6,10-11,13-14,17,21,26-27,33H,1,3-4,7-9,12,15-16,18-20,31H2,(H,32,35)/t26-,27+/m1/s1
Definition date:2011-04-26
Last modified:2012-04-20
Identifier:N-(benzylsulfonyl)-3-cyclohexyl-D-alanyl-N-[2-(aminomethyl)-5-chlorobenzyl]-L-prolinamide
S28
S28
Name:N-(benzylsulfonyl)glycyl-N-(4-carbamimidoylbenzyl)-L-prolinamide
Formula:C22 H27 N5 O4 S
SMILES:O=C(NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O)CNS(=O)(=O)Cc2ccccc2)CCC3
InChi:InChI=1S/C22H27N5O4S/c23-21(24)18-10-8-16(9-11-18)13-25-22(29)19-7-4-12-27(19)20(28)14-26-32(30,31)15-17-5-2-1-3-6-17/h1-3,5-6,8-11,19,26H,4,7,12-15H2,(H3,23,24)(H,25,29)/t19-/m0/s1
Definition date:2011-04-25
Last modified:2012-04-20
Identifier:N-(benzylsulfonyl)glycyl-N-(4-carbamimidoylbenzyl)-L-prolinamide
S29
S29
Name:N-(benzylsulfonyl)-D-alanyl-N-(4-carbamimidoylbenzyl)-L-prolinamide
Formula:C23 H29 N5 O4 S
SMILES:O=C(NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O)C(NS(=O)(=O)Cc2ccccc2)C)CCC3
InChi:InChI=1S/C23H29N5O4S/c1-16(27-33(31,32)15-18-6-3-2-4-7-18)23(30)28-13-5-8-20(28)22(29)26-14-17-9-11-19(12-10-17)21(24)25/h2-4,6-7,9-12,16,20,27H,5,8,13-15H2,1H3,(H3,24,25)(H,26,29)/t16-,20+/m1/s1
Definition date:2011-04-25
Last modified:2012-04-20
Identifier:N-(benzylsulfonyl)-D-alanyl-N-(4-carbamimidoylbenzyl)-L-prolinamide

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