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MB8
MB8
Name:(2Z)-2-methylbut-2-enoic acid
Formula:C5 H8 O2
SMILES:O=C(O)C(=C/C)C
InChi:InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/b4-3-
Definition date:2012-09-21
Last modified:2014-05-02
Release date:2014-05-07
Identifier:(2Z)-2-methylbut-2-enoic acid
6AS
6AS
Name:(2Z,4E)-5-[(1S)-3-(hexylsulfanyl)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
Formula:C21 H32 O4 S
SMILES:O=C(O)C=C(/C=C/C1(O)C(=C(SCCCCCC)C(=O)CC1(C)C)C)C
InChi:InChI=1S/C21H32O4S/c1-6-7-8-9-12-26-19-16(3)21(25,20(4,5)14-17(19)22)11-10-15(2)13-18(23)24/h10-11,13,25H,6-9,12,14H2,1-5H3,(H,23,24)/b11-10+,15-13-/t21-/m1/s1
Definition date:2013-08-08
Last modified:2014-05-02
Release date:2014-05-07
Identifier:(2Z,4E)-5-[(1S)-3-(hexylsulfanyl)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
28L
28L
Name:N-{4-[6-tert-butyl-5-methoxy-8-(6-methoxy-2-oxo-2,5-dihydropyridin-3-yl)quinolin-3-yl]phenyl}methanesulfonamide
Formula:C27 H29 N3 O5 S
SMILES:O=C4N=C(OC)CC=C4c3cc(c(OC)c2c3ncc(c1ccc(NS(=O)(=O)C)cc1)c2)C(C)(C)C
InChi:InChI=1S/C27H29N3O5S/c1-27(2,3)22-14-20(19-11-12-23(34-4)29-26(19)31)24-21(25(22)35-5)13-17(15-28-24)16-7-9-18(10-8-16)30-36(6,32)33/h7-11,13-15,30H,12H2,1-6H3
Definition date:2013-09-10
Last modified:2014-05-02
Release date:2014-05-07
Identifier:N-{4-[6-tert-butyl-5-methoxy-8-(6-methoxy-2-oxo-2,5-dihydropyridin-3-yl)quinolin-3-yl]phenyl}methanesulfonamide
28M
28M
Name:N-({(3S)-1-[6-tert-butyl-5-methoxy-8-(2-oxo-1,2-dihydropyridin-3-yl)quinolin-3-yl]pyrrolidin-3-yl}methyl)methanesulfonamide
Formula:C25 H32 N4 O4 S
SMILES:O=C1NC=CC=C1c3c2ncc(cc2c(OC)c(c3)C(C)(C)C)N4CCC(C4)CNS(=O)(=O)C
InChi:InChI=1S/C25H32N4O4S/c1-25(2,3)21-12-19(18-7-6-9-26-24(18)30)22-20(23(21)33-4)11-17(14-27-22)29-10-8-16(15-29)13-28-34(5,31)32/h6-7,9,11-12,14,16,28H,8,10,13,15H2,1-5H3,(H,26,30)/t16-/m1/s1
Definition date:2013-09-10
Last modified:2014-05-02
Release date:2014-05-07
Identifier:N-({(3S)-1-[6-tert-butyl-5-methoxy-8-(2-oxo-1,2-dihydropyridin-3-yl)quinolin-3-yl]pyrrolidin-3-yl}methyl)methanesulfonamide
BQ7
BQ7
Name:(3S)-3-amino-2,2-difluoro-3-phenylpropanoic acid
Formula:C9 H9 F2 N O2
SMILES:O=C(O)C(F)(F)C(N)c1ccccc1
InChi:InChI=1S/C9H9F2NO2/c10-9(11,8(13)14)7(12)6-4-2-1-3-5-6/h1-5,7H,12H2,(H,13,14)/t7-/m0/s1
Definition date:2013-09-16
Last modified:2014-05-02
Release date:2014-05-07
Identifier:(3S)-3-amino-2,2-difluoro-3-phenylpropanoic acid
2IK
2IK
Name:6-[(2S)-2-amino-2-{3-[2-(6-amino-4-methylpyridin-2-yl)ethyl]phenyl}ethyl]-4-methylpyridin-2-amine
Formula:C22 H27 N5
SMILES:n1c(N)cc(cc1CCc2cccc(c2)C(N)Cc3nc(N)cc(c3)C)C
InChi:InChI=1S/C22H27N5/c1-14-8-18(26-21(24)10-14)7-6-16-4-3-5-17(12-16)20(23)13-19-9-15(2)11-22(25)27-19/h3-5,8-12,20H,6-7,13,23H2,1-2H3,(H2,24,26)(H2,25,27)/t20-/m0/s1
Definition date:2014-03-15
Last modified:2014-05-02
Release date:2014-05-07
Identifier:6-[(2S)-2-amino-2-{3-[2-(6-amino-4-methylpyridin-2-yl)ethyl]phenyl}ethyl]-4-methylpyridin-2-amine
ESE
ESE
Name:(1S,3aR,5R,7aS)-5-(4-hydroxyphenyl)-7a-methyloctahydro-1H-inden-1-ol
Formula:C16 H22 O2
SMILES:Oc1ccc(cc1)C3CCC2(C(CCC2O)C3)C
InChi:InChI=1S/C16H22O2/c1-16-9-8-12(10-13(16)4-7-15(16)18)11-2-5-14(17)6-3-11/h2-3,5-6,12-13,15,17-18H,4,7-10H2,1H3/t12-,13-,15+,16+/m1/s1
Definition date:2014-02-28
Last modified:2014-05-02
Release date:2014-05-07
Identifier:(1S,3aR,5R,7aS)-5-(4-hydroxyphenyl)-7a-methyloctahydro-1H-inden-1-ol
ZRK
ZRK
Name:2-(4-PYRIDINYL)FURO[3,2-C]PYRIDIN-4(5H)-ONE
Formula:C12 H8 N2 O2
SMILES:O=C2NC=Cc1oc(cc12)c3ccncc3
InChi:InChI=1S/C12H8N2O2/c15-12-9-7-11(8-1-4-13-5-2-8)16-10(9)3-6-14-12/h1-7H,(H,14,15)
Definition date:2011-06-16
Last modified:2014-05-01
Identifier:2-pyridin-4-ylfuro[3,2-c]pyridin-4(5H)-one
KMY
KMY
Name:3-chlorobenzothiophene-2-carbohydroxamic acid
Formula:C9 H6 Cl N O2 S
SMILES:Clc1c2ccccc2sc1C(=O)NO
InChi:InChI=1S/C9H6ClNO2S/c10-7-5-3-1-2-4-6(5)14-8(7)9(12)11-13/h1-4,13H,(H,11,12)
Definition date:2013-07-24
Last modified:2014-04-30
Release date:2013-08-14
Identifier:3-chloro-N-hydroxy-1-benzothiophene-2-carboxamide
A7I
A7I
Name:5-CHLORO-THIOPHENE-2-CARBOXYLIC ACID [2-(1--ISOPROPYL-PIPERIDIN-4-YLSULFAMOYL)-ETHYL]-AMIDE
Formula:C15 H24 Cl N3 O3 S2
SMILES:O=C(NCCS(=O)(=O)NC1CCN(C(C)C)CC1)c2sc(Cl)cc2
InChi:InChI=1S/C15H24ClN3O3S2/c1-11(2)19-8-5-12(6-9-19)18-24(21,22)10-7-17-15(20)13-3-4-14(16)23-13/h3-4,11-12,18H,5-10H2,1-2H3,(H,17,20)
Definition date:2011-11-14
Last modified:2014-04-30
Identifier:5-chloro-N-(2-{[1-(1-methylethyl)piperidin-4-yl]sulfamoyl}ethyl)thiophene-2-carboxamide
1X6
1X6
Name:O-[(2E)-3-AMINOPROP-2-ENOYL]-L-SERINE
Formula:C6 H10 N2 O4
SMILES:O=C(OCC(C(=O)O)N)C=CN
InChi:InChI=1S/C6H10N2O4/c7-2-1-5(9)12-3-4(8)6(10)11/h1-2,4H,3,7-8H2,(H,10,11)/b2-1+/t4-/m0/s1
Definition date:2011-06-23
Last modified:2014-04-29
Identifier:O-[(2E)-3-aminoprop-2-enoyl]-L-serine
676
676
Name:N-[(1S)-2-AMINO-1-PHENYLETHYL]-2-[(4S)-7-(2-FLUORO-4-PYRIDINYL)-1-OXO-1,2,3,4-TETRAHYDROPYRROLO[1,2-A]PYRAZIN-4-YL]ACETAMIDE
Formula:C22 H22 F N5 O2
SMILES:Fc4nccc(c1cn2c(c1)C(=O)NCC2CC(=O)NC(c3ccccc3)CN)c4
InChi:InChI=1S/C22H22FN5O2/c23-20-9-15(6-7-25-20)16-8-19-22(30)26-12-17(28(19)13-16)10-21(29)27-18(11-24)14-4-2-1-3-5-14/h1-9,13,17-18H,10-12,24H2,(H,26,30)(H,27,29)/t17-,18+/m0/s1
Definition date:2013-07-29
Last modified:2014-04-29
Release date:2013-10-30
Identifier:N-[(1S)-2-amino-1-phenylethyl]-2-[(4S)-7-(2-fluoropyridin-4-yl)-1-oxo-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-4-yl]acetamide
3EB
3EB
Name:3-(2-CARBOXYETHYL)BENZOIC ACID
Formula:C10 H10 O4
SMILES:O=C(O)c1cccc(c1)CCC(=O)O
InChi:InChI=1S/C10H10O4/c11-9(12)5-4-7-2-1-3-8(6-7)10(13)14/h1-3,6H,4-5H2,(H,11,12)(H,13,14)
Definition date:2013-05-28
Last modified:2014-04-29
Release date:2013-09-18
Identifier:3-(2-carboxyethyl)benzoic acid
D0T
D0T
Name:(2S)-2-(3-hydroxy-3-oxopropyl)-6-[[methyl-[[2-[(phenylmethyl)carbamoyl]phenyl]methyl]amino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
Formula:C29 H30 N2 O7
SMILES:O=C(NCc1ccccc1)c2ccccc2CN(C)Cc4ccc3OC(COc3c4C(=O)O)CCC(=O)O
InChi:InChI=1S/C29H30N2O7/c1-31(16-20-9-5-6-10-23(20)28(34)30-15-19-7-3-2-4-8-19)17-21-11-13-24-27(26(21)29(35)36)37-18-22(38-24)12-14-25(32)33/h2-11,13,22H,12,14-18H2,1H3,(H,30,34)(H,32,33)(H,35,36)/t22-/m0/s1
Definition date:2013-11-13
Last modified:2014-04-29
Release date:2013-11-20
Identifier:(2S)-6-({[2-(benzylcarbamoyl)benzyl](methyl)amino}methyl)-2-(2-carboxyethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
JUS
JUS
Name:2-(2-CYANOPHENOXY)-5-HEXYLPHENOL
Formula:C19 H21 N O2
SMILES:N#Cc2c(Oc1ccc(cc1O)CCCCCC)cccc2
InChi:InChI=1S/C19H21NO2/c1-2-3-4-5-8-15-11-12-19(17(21)13-15)22-18-10-7-6-9-16(18)14-20/h6-7,9-13,21H,2-5,8H2,1H3
Definition date:2013-05-15
Last modified:2014-04-29
Release date:2013-06-05
Identifier:2-(4-hexyl-2-hydroxyphenoxy)benzonitrile
ZT0
ZT0
Name:(4-CARBOXY-1,3-BENZODIOXOL-5-YL)-N-{2-[(4-METHOXYBENZYL)CARBAMOYL]BENZYL}-N-METHYLMETHANAMINIUM
Formula:C26 H27 N2 O6
SMILES:O=C(NCc1ccc(OC)cc1)c2ccccc2C[NH+](C)Cc3ccc4OCOc4c3C(=O)O
InChi:InChI=1S/C26H26N2O6/c1-28(15-19-9-12-22-24(34-16-33-22)23(19)26(30)31)14-18-5-3-4-6-21(18)25(29)27-13-17-7-10-20(32-2)11-8-17/h3-12H,13-16H2,1-2H3,(H,27,29)(H,30,31)/p+1
Definition date:2011-07-01
Last modified:2014-04-28
Identifier:(4-carboxy-1,3-benzodioxol-5-yl)-N-{2-[(4-methoxybenzyl)carbamoyl]benzyl}-N-methylmethanaminium
VXO
VXO
Name:5-[(2S)-2-[[2-(1H-indol-3-yl)ethanoylamino]methyl]-4-methyl-pentyl]-1,3-benzodioxole-4-carboxylic acid
Formula:C25 H28 N2 O5
SMILES:O=C(O)c1c(ccc2OCOc12)CC(CC(C)C)CNC(=O)Cc4c3ccccc3nc4
InChi:InChI=1S/C25H28N2O5/c1-15(2)9-16(10-17-7-8-21-24(32-14-31-21)23(17)25(29)30)12-27-22(28)11-18-13-26-20-6-4-3-5-19(18)20/h3-8,13,15-16,26H,9-12,14H2,1-2H3,(H,27,28)(H,29,30)/t16-/m0/s1
Definition date:2013-12-22
Last modified:2014-04-28
Release date:2014-01-08
Identifier:6-{[{2-[(cyclohexylmethyl)carbamoyl]benzyl}(methyl)amino]methyl}-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
R9P
R9P
Name:8-bromo-2-{2-chloro-4-[(piperidin-4-ylmethyl)amino]phenyl}[1]benzofuro[3,2-d]pyrimidin-4(3H)-one
Formula:C22 H20 Br Cl N4 O2
SMILES:Clc5cc(NCC1CCNCC1)ccc5C3=Nc2c4c(oc2C(=O)N3)ccc(Br)c4
InChi:InChI=1S/C22H20BrClN4O2/c23-13-1-4-18-16(9-13)19-20(30-18)22(29)28-21(27-19)15-3-2-14(10-17(15)24)26-11-12-5-7-25-8-6-12/h1-4,9-10,12,25-26H,5-8,11H2,(H,27,28,29)
Definition date:2012-03-05
Last modified:2014-04-28
Release date:2013-01-11
Identifier:8-bromo-2-{2-chloro-4-[(piperidin-4-ylmethyl)amino]phenyl}[1]benzofuro[3,2-d]pyrimidin-4(3H)-one
QMR
QMR
Name:VARENICLINE
Formula:C13 H13 N3
SMILES:n1c2cc3c(cc2ncc1)C4CNCC3C4
InChi:InChI=1S/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1/h1-2,4-5,8-9,14H,3,6-7H2/t8-,9+
Definition date:2012-01-19
Last modified:2014-04-28
Identifier:(6R,10S)-7,8,9,10-tetrahydro-6H-6,10-methanoazepino[4,5-g]quinoxaline
L0Y
L0Y
Name:6-[[[2-(cyclohexylmethylcarbamoyl)phenyl]methyl-methyl-amino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
Formula:C26 H32 N2 O5
SMILES:O=C(NCC1CCCCC1)c2ccccc2CN(C)Cc4ccc3OCCOc3c4C(=O)O
InChi:InChI=1S/C26H32N2O5/c1-28(17-20-11-12-22-24(23(20)26(30)31)33-14-13-32-22)16-19-9-5-6-10-21(19)25(29)27-15-1-7-3-2-4-8-18/h5-6,9-12,18H,2-4,7-8,13-17H2,1H3,(H,27,29)(H,30,31)
Definition date:2013-12-23
Last modified:2014-04-28
Release date:2014-01-08
Identifier:6-{[{2-[(cyclohexylmethyl)carbamoyl]benzyl}(methyl)amino]methyl}-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
M87
M87
Name:7-[[2-(3-fluorophenyl)ethylamino]methyl]quinolin-2-amine
Formula:C18 H18 F N3
SMILES:Fc1cccc(c1)CCNCc2cc3nc(ccc3cc2)N
InChi:InChI=1S/C18H18FN3/c19-16-3-1-2-13(10-16)8-9-21-12-14-4-5-15-6-7-18(20)22-17(15)11-14/h1-7,10-11,21H,8-9,12H2,(H2,20,22)
Definition date:2013-10-08
Last modified:2014-04-28
Release date:2014-02-19
Identifier:7-({[2-(3-fluorophenyl)ethyl]amino}methyl)quinolin-2-amine
W8X
W8X
Name:{2-[(4-bromobenzyl)carbamoyl]-5-chlorophenoxy}acetic acid
Formula:C16 H13 Br Cl N O4
SMILES:Brc1ccc(cc1)CNC(=O)c2ccc(Cl)cc2OCC(=O)O
InChi:InChI=1S/C16H13BrClNO4/c17-11-3-1-10(2-4-11)8-19-16(22)13-6-5-12(18)7-14(13)23-9-15(20)21/h1-7H,8-9H2,(H,19,22)(H,20,21)
Definition date:2013-07-11
Last modified:2014-04-25
Release date:2014-04-30
Identifier:{2-[(4-bromobenzyl)carbamoyl]-5-chlorophenoxy}acetic acid
2TK
2TK
Name:2-(2-bromophenoxy)-5-hexylphenol
Formula:C18 H21 Br O2
SMILES:Brc2ccccc2Oc1ccc(cc1O)CCCCCC
InChi:InChI=1S/C18H21BrO2/c1-2-3-4-5-8-14-11-12-18(16(20)13-14)21-17-10-7-6-9-15(17)19/h6-7,9-13,20H,2-5,8H2,1H3
Definition date:2014-01-29
Last modified:2014-04-25
Release date:2014-04-30
Identifier:2-(2-bromophenoxy)-5-hexylphenol
1MU
1MU
Name:3-{[2-(4-carboxyphenyl)ethyl]sulfamoyl}thiophene-2-carboxylic acid
Formula:C14 H13 N O6 S2
SMILES:O=S(=O)(c1c(scc1)C(=O)O)NCCc2ccc(C(=O)O)cc2
InChi:InChI=1S/C14H13NO6S2/c16-13(17)10-3-1-9(2-4-10)5-7-15-23(20,21)11-6-8-22-12(11)14(18)19/h1-4,6,8,15H,5,7H2,(H,16,17)(H,18,19)
Definition date:2013-04-02
Last modified:2014-04-25
Release date:2014-04-30
Identifier:3-{[2-(4-carboxyphenyl)ethyl]sulfamoyl}thiophene-2-carboxylic acid
1RU
1RU
Name:7-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]furo[3,2-c]pyridin-6-amine
Formula:C23 H22 Cl2 F N5 O2
SMILES:Clc1ccc(F)c(Cl)c1C(Oc3c2occ(c2cnc3N)c4cn(nc4)C5CCNCC5)C
InChi:InChI=1S/C23H22Cl2FN5O2/c1-12(19-17(24)2-3-18(26)20(19)25)33-22-21-15(9-29-23(22)27)16(11-32-21)13-8-30-31(10-13)14-4-6-28-7-5-14/h2-3,8-12,14,28H,4-7H2,1H3,(H2,27,29)/t12-/m1/s1
Definition date:2013-05-10
Last modified:2014-04-25
Release date:2014-04-30
Identifier:7-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]furo[3,2-c]pyridin-6-amine

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