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29Q
29Q
Name:(5R)-5-(4-chlorophenyl)-2,5-dihydro-3H-imidazo[2,1-a]isoindol-5-ol
Formula:C16 H13 Cl N2 O
SMILES:Clc1ccc(cc1)C4(O)c2c(cccc2)C3=NCCN34
InChi:InChI=1S/C16H13ClN2O/c17-12-7-5-11(6-8-12)16(20)14-4-2-1-3-13(14)15-18-9-10-19(15)16/h1-8,20H,9-10H2/t16-/m1/s1
Definition date:2013-09-12
Last modified:2013-10-11
Release date:2013-10-16
Identifier:(5R)-5-(4-chlorophenyl)-2,5-dihydro-3H-imidazo[2,1-a]isoindol-5-ol
0YP
0YP
Name:N-[(1E)-1-bromo-1-(2-methoxyphenyl)-3-oxo-3-(piperidin-1-yl)prop-1-en-2-yl]-4-nitrobenzamide
Formula:C22 H22 Br N3 O5
SMILES:O=C(C(=C(Br)c1ccccc1OC)NC(=O)c2ccc([N+]([O-])=O)cc2)N3CCCCC3
InChi:InChI=1S/C22H22BrN3O5/c1-31-18-8-4-3-7-17(18)19(23)20(22(28)25-13-5-2-6-14-25)24-21(27)15-9-11-16(12-10-15)26(29)30/h3-4,7-12H,2,5-6,13-14H2,1H3,(H,24,27)
Definition date:2012-09-14
Last modified:2013-10-08
Release date:2013-07-24
Identifier:N-[(1E)-1-bromo-1-(2-methoxyphenyl)-3-oxo-3-(piperidin-1-yl)prop-1-en-2-yl]-4-nitrobenzamide
KFQ
KFQ
Name:1-sulfanyl[1,2,4]triazolo[4,3-a]quinoxalin-4(5H)-one
Formula:C9 H6 N4 O S
SMILES:O=C3Nc1c(cccc1)n2c3nnc2S
InChi:InChI=1S/C9H6N4OS/c14-8-7-11-12-9(15)13(7)6-4-2-1-3-5(6)10-8/h1-4H,(H,10,14)(H,12,15)
Definition date:2013-05-03
Last modified:2013-10-04
Release date:2013-10-09
Identifier:1-sulfanyl[1,2,4]triazolo[4,3-a]quinoxalin-4(5H)-one
W07
W07
Name:(2S)-3-{4-[2-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}phenyl)propan-2-yl]phenoxy}propane-1,2-diol
Formula:C24 H34 O5
SMILES:O(c1ccc(cc1)C(c2ccc(OCC(O)C(C)(C)C)cc2)(C)C)CC(O)CO
InChi:InChI=1S/C24H34O5/c1-23(2,3)22(27)16-29-21-12-8-18(9-13-21)24(4,5)17-6-10-20(11-7-17)28-15-19(26)14-25/h6-13,19,22,25-27H,14-16H2,1-5H3/t19-,22-/m0/s1
Definition date:2013-05-23
Last modified:2013-10-04
Release date:2013-10-09
Identifier:(2S)-3-{4-[2-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}phenyl)propan-2-yl]phenoxy}propane-1,2-diol
W12
W12
Name:(2S)-3-{4-[4-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}phenyl)heptan-4-yl]phenoxy}propane-1,2-diol
Formula:C28 H42 O5
SMILES:O(c1ccc(cc1)C(c2ccc(OCC(O)C(C)(C)C)cc2)(CCC)CCC)CC(O)CO
InChi:InChI=1S/C28H42O5/c1-6-16-28(17-7-2,21-8-12-24(13-9-21)32-19-23(30)18-29)22-10-14-25(15-11-22)33-20-26(31)27(3,4)5/h8-15,23,26,29-31H,6-7,16-20H2,1-5H3/t23-,26-/m0/s1
Definition date:2012-11-08
Last modified:2013-10-04
Release date:2013-10-09
Identifier:(2S)-3-{4-[4-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}phenyl)heptan-4-yl]phenoxy}propane-1,2-diol
M7U
M7U
Name:(2R)-2-(hexadecanoyloxy)-3-{[(10R)-10-methyloctadecanoyl]oxy}propyl phosphate
Formula:C38 H75 O8 P
SMILES:[O-]P(=O)([O-])OCC(OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCC(C)CCCCCCCC
InChi:InChI=1S/C38H75O8P/c1-4-6-8-10-12-13-14-15-16-17-18-24-28-32-38(40)46-36(34-45-47(41,42)43)33-44-37(39)31-27-23-20-19-22-26-30-35(3)29-25-21-11-9-7-5-2/h35-36H,4-34H2,1-3H3,(H2,41,42,43)/p-2/t35-,36-/m1/s1
Definition date:2013-09-19
Last modified:2013-10-04
Release date:2013-10-09
Identifier:(2R)-2-(hexadecanoyloxy)-3-{[(10R)-10-methyloctadecanoyl]oxy}propyl phosphate
1OM
1OM
Name:4-{bis[4-(dimethylamino)phenyl]methyl}phenol
Formula:C23 H26 N2 O
SMILES:Oc1ccc(cc1)C(c2ccc(N(C)C)cc2)c3ccc(N(C)C)cc3
InChi:InChI=1S/C23H26N2O/c1-24(2)20-11-5-17(6-12-20)23(19-9-15-22(26)16-10-19)18-7-13-21(14-8-18)25(3)4/h5-16,23,26H,1-4H3
Definition date:2013-04-11
Last modified:2013-10-04
Release date:2013-10-09
Identifier:4-{bis[4-(dimethylamino)phenyl]methyl}phenol
1QZ
1QZ
Name:6-ethyl-5-{(3S)-3-[3-(isoquinolin-5-yl)-5-methoxyphenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine
Formula:C26 H25 N5 O
SMILES:n4c(c(C#CC(c3cc(c2c1ccncc1ccc2)cc(OC)c3)C)c(nc4N)N)CC
InChi:InChI=1S/C26H25N5O/c1-4-24-23(25(27)31-26(28)30-24)9-8-16(2)18-12-19(14-20(13-18)32-3)21-7-5-6-17-15-29-11-10-22(17)21/h5-7,10-16H,4H2,1-3H3,(H4,27,28,30,31)/t16-/m1/s1
Definition date:2013-05-02
Last modified:2013-10-04
Release date:2013-10-09
Identifier:6-ethyl-5-{(3S)-3-[3-(isoquinolin-5-yl)-5-methoxyphenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine
1R0
1R0
Name:6-ethyl-5-{3-[3-(isoquinolin-5-yl)-5-methoxyphenyl]prop-1-yn-1-yl}pyrimidine-2,4-diamine
Formula:C25 H23 N5 O
SMILES:n4c(c(C#CCc3cc(c2c1ccncc1ccc2)cc(OC)c3)c(nc4N)N)CC
InChi:InChI=1S/C25H23N5O/c1-3-23-22(24(26)30-25(27)29-23)9-4-6-16-12-18(14-19(13-16)31-2)20-8-5-7-17-15-28-11-10-21(17)20/h5,7-8,10-15H,3,6H2,1-2H3,(H4,26,27,29,30)
Definition date:2013-05-02
Last modified:2013-10-04
Release date:2013-10-09
Identifier:6-ethyl-5-{3-[3-(isoquinolin-5-yl)-5-methoxyphenyl]prop-1-yn-1-yl}pyrimidine-2,4-diamine
MQR
MQR
Name:[(3R)-3-methylpiperidin-1-yl](quinoxalin-6-yl)methanone
Formula:C15 H17 N3 O
SMILES:O=C(c2cc1nccnc1cc2)N3CCCC(C)C3
InChi:InChI=1S/C15H17N3O/c1-11-3-2-8-18(10-11)15(19)12-4-5-13-14(9-12)17-7-6-16-13/h4-7,9,11H,2-3,8,10H2,1H3/t11-/m1/s1
Definition date:2013-02-01
Last modified:2013-10-04
Release date:2013-10-09
Identifier:[(3R)-3-methylpiperidin-1-yl](quinoxalin-6-yl)methanone
MQS
MQS
Name:[(3S)-3-methylpiperidin-1-yl](quinoxalin-6-yl)methanone
Formula:C15 H17 N3 O
SMILES:O=C(c2cc1nccnc1cc2)N3CCCC(C)C3
InChi:InChI=1S/C15H17N3O/c1-11-3-2-8-18(10-11)15(19)12-4-5-13-14(9-12)17-7-6-16-13/h4-7,9,11H,2-3,8,10H2,1H3/t11-/m0/s1
Definition date:2013-02-01
Last modified:2013-10-04
Release date:2013-10-09
Identifier:[(3S)-3-methylpiperidin-1-yl](quinoxalin-6-yl)methanone
NU3
NU3
Name:2-(4-hydroxyphenyl)-1H-benzimidazole-4-carboxamide
Formula:C14 H11 N3 O2
SMILES:O=C(c3cccc2c3nc(c1ccc(O)cc1)n2)N
InChi:InChI=1S/C14H11N3O2/c15-13(19)10-2-1-3-11-12(10)17-14(16-11)8-4-6-9(18)7-5-8/h1-7,18H,(H2,15,19)(H,16,17)
Definition date:2013-08-22
Last modified:2013-10-04
Release date:2013-10-09
Identifier:2-(4-hydroxyphenyl)-1H-benzimidazole-4-carboxamide
O11
O11
Name:(2S)-3-{4-[3-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}phenyl)pentan-3-yl]phenoxy}propane-1,2-diol
Formula:C26 H38 O5
SMILES:O(c1ccc(cc1)C(c2ccc(OCC(O)C(C)(C)C)cc2)(CC)CC)CC(O)CO
InChi:InChI=1S/C26H38O5/c1-6-26(7-2,19-8-12-22(13-9-19)30-17-21(28)16-27)20-10-14-23(15-11-20)31-18-24(29)25(3,4)5/h8-15,21,24,27-29H,6-7,16-18H2,1-5H3/t21-,24-/m0/s1
Definition date:2013-05-24
Last modified:2013-10-04
Release date:2013-10-09
Identifier:(2S)-3-{4-[3-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}phenyl)pentan-3-yl]phenoxy}propane-1,2-diol
CX5
CX5
Name:piperidin-1-yl(quinoxalin-6-yl)methanone
Formula:C14 H15 N3 O
SMILES:O=C(c2cc1nccnc1cc2)N3CCCCC3
InChi:InChI=1S/C14H15N3O/c18-14(17-8-2-1-3-9-17)11-4-5-12-13(10-11)16-7-6-15-12/h4-7,10H,1-3,8-9H2
Definition date:2013-02-01
Last modified:2013-10-04
Release date:2013-10-09
Identifier:piperidin-1-yl(quinoxalin-6-yl)methanone
T08
T08
Name:(2S)-3-{4-[2-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)propan-2-yl]-2-methylphenoxy}propane-1,2-diol
Formula:C26 H38 O5
SMILES:O(c1ccc(cc1C)C(c2ccc(OCC(O)C(C)(C)C)c(c2)C)(C)C)CC(O)CO
InChi:InChI=1S/C26H38O5/c1-17-12-19(8-10-22(17)30-15-21(28)14-27)26(6,7)20-9-11-23(18(2)13-20)31-16-24(29)25(3,4)5/h8-13,21,24,27-29H,14-16H2,1-7H3/t21-,24-/m0/s1
Definition date:2013-05-24
Last modified:2013-10-04
Release date:2013-10-09
Identifier:(2S)-3-{4-[2-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)propan-2-yl]-2-methylphenoxy}propane-1,2-diol
TLE
TLE
Name:(5R)-3-ethyl-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dien-1-yl]thiophen-2(5H)-one
Formula:C12 H16 O2 S
SMILES:O=C1SC(/C=C(/C=C)C)(C(O)=C1CC)C
InChi:InChI=1S/C12H16O2S/c1-5-8(3)7-12(4)10(13)9(6-2)11(14)15-12/h5,7,13H,1,6H2,2-4H3/b8-7+/t12-/m1/s1
Definition date:2013-09-19
Last modified:2013-10-04
Release date:2013-10-09
Identifier:(5R)-3-ethyl-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dien-1-yl]thiophen-2(5H)-one
TLG
TLG
Name:(5R)-3-acetyl-4-hydroxy-5-methyl-5-[(1Z)-2-methylbuta-1,3-dien-1-yl]thiophen-2(5H)-one
Formula:C12 H14 O3 S
SMILES:O=C1SC(C=C(/C=C)C)(C(O)=C1C(=O)C)C
InChi:InChI=1S/C12H14O3S/c1-5-7(2)6-12(4)10(14)9(8(3)13)11(15)16-12/h5-6,14H,1H2,2-4H3/b7-6-/t12-/m1/s1
Definition date:2013-09-19
Last modified:2013-10-04
Release date:2013-10-09
Identifier:(5R)-3-acetyl-4-hydroxy-5-methyl-5-[(1Z)-2-methylbuta-1,3-dien-1-yl]thiophen-2(5H)-one
TLJ
TLJ
Name:(5R)-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dien-1-yl]-3-propylthiophen-2(5H)-one
Formula:C13 H18 O2 S
SMILES:O=C1SC(/C=C(/C=C)C)(C(O)=C1CCC)C
InChi:InChI=1S/C13H18O2S/c1-5-7-10-11(14)13(4,16-12(10)15)8-9(3)6-2/h6,8,14H,2,5,7H2,1,3-4H3/b9-8+/t13-/m1/s1
Definition date:2013-09-19
Last modified:2013-10-04
Release date:2013-10-09
Identifier:(5R)-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dien-1-yl]-3-propylthiophen-2(5H)-one
FM8
FM8
Name:[(1S)-1-(3,4-dichlorophenyl)-3-{hydroxy[2-(1H-1,2,4-triazol-1-ylmethyl)benzoyl]amino}propyl]phosphonic acid
Formula:C19 H19 Cl2 N4 O5 P
SMILES:Clc1ccc(cc1Cl)C(P(=O)(O)O)CCN(O)C(=O)c2ccccc2Cn3ncnc3
InChi:InChI=1S/C19H19Cl2N4O5P/c20-16-6-5-13(9-17(16)21)18(31(28,29)30)7-8-25(27)19(26)15-4-2-1-3-14(15)10-24-12-22-11-23-24/h1-6,9,11-12,18,27H,7-8,10H2,(H2,28,29,30)/t18-/m0/s1
Definition date:2013-01-02
Last modified:2013-10-04
Release date:2013-10-09
Identifier:[(1S)-1-(3,4-dichlorophenyl)-3-{hydroxy[2-(1H-1,2,4-triazol-1-ylmethyl)benzoyl]amino}propyl]phosphonic acid
2AY
2AY
Name:N-{3-[3-tert-butyl-2-methoxy-5-(2-oxo-1,2-dihydropyridin-3-yl)phenyl]-1-oxo-1H-isochromen-7-yl}methanesulfonamide
Formula:C26 H26 N2 O6 S
SMILES:O=C1NC=CC=C1c4cc(C=2OC(=O)c3cc(ccc3C=2)NS(=O)(=O)C)c(OC)c(c4)C(C)(C)C
InChi:InChI=1S/C26H26N2O6S/c1-26(2,3)21-12-16(18-7-6-10-27-24(18)29)11-20(23(21)33-4)22-13-15-8-9-17(28-35(5,31)32)14-19(15)25(30)34-22/h6-14,28H,1-5H3,(H,27,29)
Definition date:2013-09-18
Last modified:2013-10-04
Release date:2013-10-09
Identifier:N-{3-[3-tert-butyl-2-methoxy-5-(2-oxo-1,2-dihydropyridin-3-yl)phenyl]-1-oxo-1H-isochromen-7-yl}methanesulfonamide
2D8
2D8
Name:(2R)-3-[(R)-[(1S)-1-aminoethyl](hydroxy)phosphoryl]-2-methylpropanoic acid
Formula:C6 H14 N O4 P
SMILES:O=P(O)(C(N)C)CC(C(=O)O)C
InChi:InChI=1S/C6H14NO4P/c1-4(6(8)9)3-12(10,11)5(2)7/h4-5H,3,7H2,1-2H3,(H,8,9)(H,10,11)/t4-,5-/m0/s1
Definition date:2013-09-25
Last modified:2013-10-04
Release date:2013-10-09
Identifier:(2R)-3-[(R)-[(1S)-1-aminoethyl](hydroxy)phosphoryl]-2-methylpropanoic acid
2E8
2E8
Name:3-(6-ethoxynaphthalen-2-yl)-1-[(1-methylpiperidin-4-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Formula:C24 H28 N6 O
SMILES:n1c(c2c(nc1)n(nc2c4cc3ccc(OCC)cc3cc4)CC5CCN(C)CC5)N
InChi:InChI=1S/C24H28N6O/c1-3-31-20-7-6-17-12-19(5-4-18(17)13-20)22-21-23(25)26-15-27-24(21)30(28-22)14-16-8-10-29(2)11-9-16/h4-7,12-13,15-16H,3,8-11,14H2,1-2H3,(H2,25,26,27)
Definition date:2013-09-27
Last modified:2013-10-04
Release date:2013-10-09
Identifier:3-(6-ethoxynaphthalen-2-yl)-1-[(1-methylpiperidin-4-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
1B7
1B7
Name:N-(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-3-(4-propylthiophen-3-yl)-L-alanine
Formula:C21 H25 Cl N2 O2 S
SMILES:O=C(O)C(NC1=NC(C)(C)Cc2cc(Cl)ccc12)Cc3c(csc3)CCC
InChi:InChI=1S/C21H25ClN2O2S/c1-4-5-13-11-27-12-15(13)9-18(20(25)26)23-19-17-7-6-16(22)8-14(17)10-21(2,3)24-19/h6-8,11-12,18H,4-5,9-10H2,1-3H3,(H,23,24)(H,25,26)/t18-/m0/s1
Definition date:2012-11-21
Last modified:2013-10-04
Release date:2013-10-09
Identifier:N-(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-3-(4-propylthiophen-3-yl)-L-alanine
22J
22J
Name:(3E,5R)-5-fluoro-6-(2-fluorophenyl)-2,6-dioxohex-3-enoic acid
Formula:C12 H8 F2 O4
SMILES:O=C(c1ccccc1F)C(F)C=CC(=O)C(=O)O
InChi:InChI=1S/C12H8F2O4/c13-8-4-2-1-3-7(8)11(16)9(14)5-6-10(15)12(17)18/h1-6,9H,(H,17,18)/b6-5+/t9-/m1/s1
Definition date:2013-08-23
Last modified:2013-10-04
Release date:2013-10-09
Identifier:(3E,5R)-5-fluoro-6-(2-fluorophenyl)-2,6-dioxohex-3-enoic acid
25U
25U
Name:6-ethyl-5-{3-[3-(pyrimidin-5-yl)phenyl]prop-1-yn-1-yl}pyrimidine-2,4-diamine
Formula:C19 H18 N6
SMILES:n3c(c(C#CCc2cccc(c1cncnc1)c2)c(nc3N)N)CC
InChi:InChI=1S/C19H18N6/c1-2-17-16(18(20)25-19(21)24-17)8-4-6-13-5-3-7-14(9-13)15-10-22-12-23-11-15/h3,5,7,9-12H,2,6H2,1H3,(H4,20,21,24,25)
Definition date:2013-05-01
Last modified:2013-10-04
Release date:2013-10-09
Identifier:6-ethyl-5-{3-[3-(pyrimidin-5-yl)phenyl]prop-1-yn-1-yl}pyrimidine-2,4-diamine

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