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0NE
0NE
Name:[({[4-(1H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl}amino)methyl]boronic acid
Formula:C9 H9 B F3 N5 O4 S
SMILES:O=S(=O)(c2c(cc(c1nnnn1)cc2)C(F)(F)F)NCB(O)O
InChi:InChI=1S/C9H9BF3N5O4S/c11-9(12,13)6-3-5(8-15-17-18-16-8)1-2-7(6)23(21,22)14-4-10(19)20/h1-3,14,19-20H,4H2,(H,15,16,17,18)
Definition date:2012-03-16
Last modified:2012-09-21
Release date:2012-09-21
Identifier:[({[4-(1H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl}amino)methyl]boronic acid
0NG
0NG
Name:({[(chloromethyl)sulfonyl]amino}methyl)boronic acid
Formula:C2 H7 B Cl N O4 S
SMILES:ClCS(=O)(=O)NCB(O)O
InChi:InChI=1S/C2H7BClNO4S/c4-2-10(8,9)5-1-3(6)7/h5-7H,1-2H2
Definition date:2012-03-16
Last modified:2012-09-21
Release date:2012-09-21
Identifier:({[(chloromethyl)sulfonyl]amino}methyl)boronic acid
E71
E71
Name:3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-5-(pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine
Formula:C21 H12 F2 N4 O
SMILES:Fc1cccc(c1F)c2c(onc2)c5c4cc(c3ccncc3)cnc4nc5
InChi:InChI=1S/C21H12F2N4O/c22-18-3-1-2-14(19(18)23)17-11-27-28-20(17)16-10-26-21-15(16)8-13(9-25-21)12-4-6-24-7-5-12/h1-11H,(H,25,26)
Definition date:2012-07-09
Last modified:2012-08-24
Release date:2012-08-24
Identifier:3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-5-(pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine
09J
09J
Name:3-[3-(2-chloro-6-fluorophenyl)-5-ethyl-6-oxo-5,6-dihydro[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-N-cyclopropyl-4-methylbenzamide
Formula:C24 H21 Cl F N5 O2
SMILES:O=C(NC1CC1)c5cc(C3=Cc2nnc(n2N(C3=O)CC)c4c(F)cccc4Cl)c(cc5)C
InChi:InChI=1S/C24H21ClFN5O2/c1-3-30-24(33)17(16-11-14(8-7-13(16)2)23(32)27-15-9-10-15)12-20-28-29-22(31(20)30)21-18(25)5-4-6-19(21)26/h4-8,11-12,15H,3,9-10H2,1-2H3,(H,27,32)
Definition date:2011-11-02
Last modified:2012-08-24
Release date:2012-08-24
Identifier:3-[3-(2-chloro-6-fluorophenyl)-5-ethyl-6-oxo-5,6-dihydro[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-N-cyclopropyl-4-methylbenzamide
HK6
HK6
Name:8-chloro-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one
Formula:C13 H9 Cl N2 O
SMILES:Clc3cc1c(Nc2c(C(=O)N1)cccc2)cc3
InChi:InChI=1S/C13H9ClN2O/c14-8-5-6-11-12(7-8)16-13(17)9-3-1-2-4-10(9)15-11/h1-7,15H,(H,16,17)
Definition date:2012-07-02
Last modified:2012-08-17
Identifier:8-chloro-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one
HK7
HK7
Name:2-(11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-3-yl)benzamide
Formula:C20 H15 N3 O2
SMILES:O=C(N)c1ccccc1c4cc3Nc2c(cccc2)NC(=O)c3cc4
InChi:InChI=1S/C20H15N3O2/c21-19(24)14-6-2-1-5-13(14)12-9-10-15-18(11-12)22-16-7-3-4-8-17(16)23-20(15)25/h1-11,22H,(H2,21,24)(H,23,25)
Definition date:2012-07-02
Last modified:2012-08-17
Identifier:2-(11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-3-yl)benzamide
HK8
HK8
Name:(3-chloro-11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-8-yl)acetic acid
Formula:C15 H11 Cl N2 O3
SMILES:O=C(O)Cc3cc1c(Nc2c(C(=O)N1)ccc(Cl)c2)cc3
InChi:InChI=1S/C15H11ClN2O3/c16-9-2-3-10-12(7-9)17-11-4-1-8(6-14(19)20)5-13(11)18-15(10)21/h1-5,7,17H,6H2,(H,18,21)(H,19,20)
Definition date:2012-07-02
Last modified:2012-08-17
Identifier:(3-chloro-11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-8-yl)acetic acid
HK9
HK9
Name:2-methoxy-4-(11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-3-yl)benzoic acid
Formula:C21 H16 N2 O4
SMILES:O=C(O)c1ccc(cc1OC)c4cc3Nc2c(cccc2)NC(=O)c3cc4
InChi:InChI=1S/C21H16N2O4/c1-27-19-11-13(7-9-15(19)21(25)26)12-6-8-14-18(10-12)22-16-4-2-3-5-17(16)23-20(14)24/h2-11,22H,1H3,(H,23,24)(H,25,26)
Definition date:2012-07-02
Last modified:2012-08-17
Identifier:2-methoxy-4-(11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-3-yl)benzoic acid
3T1
3T1
Name:(3S,11S)-11-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-phenyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
Formula:C26 H23 Cl N2 O3
SMILES:Clc1c(O)c(OC)cc(c1)C5Nc2ccccc2NC4=C5C(=O)CC(c3ccccc3)C4
InChi:InChI=1S/C26H23ClN2O3/c1-32-23-14-17(11-18(27)26(23)31)25-24-21(28-19-9-5-6-10-20(19)29-25)12-16(13-22(24)30)15-7-3-2-4-8-15/h2-11,14,16,25,28-29,31H,12-13H2,1H3/t16-,25-/m0/s1
Definition date:2011-08-01
Last modified:2012-08-17
Identifier:(3S,11S)-11-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-phenyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
5HK
5HK
Name:2-[3-(3-methoxy-4-nitrophenyl)-11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-8-yl]-N,N-dimethylacetamide
Formula:C24 H22 N4 O5
SMILES:[O-][N+](=O)c1ccc(cc1OC)c4cc3Nc2c(cc(cc2)CC(=O)N(C)C)NC(=O)c3cc4
InChi:InChI=1S/C24H22N4O5/c1-27(2)23(29)11-14-4-8-18-20(10-14)26-24(30)17-7-5-15(12-19(17)25-18)16-6-9-21(28(31)32)22(13-16)33-3/h4-10,12-13,25H,11H2,1-3H3,(H,26,30)
Definition date:2012-07-06
Last modified:2012-08-17
Identifier:2-[3-(3-methoxy-4-nitrophenyl)-11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-8-yl]-N,N-dimethylacetamide
6HK
6HK
Name:methyl [3-(1-methyl-1H-imidazol-5-yl)-11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-8-yl]acetate
Formula:C20 H18 N4 O3
SMILES:O=C(OC)Cc3cc4NC(=O)c2c(cc(c1cncn1C)cc2)Nc4cc3
InChi:InChI=1S/C20H18N4O3/c1-24-11-21-10-18(24)13-4-5-14-16(9-13)22-15-6-3-12(8-19(25)27-2)7-17(15)23-20(14)26/h3-7,9-11,22H,8H2,1-2H3,(H,23,26)
Definition date:2012-07-06
Last modified:2012-08-17
Identifier:methyl [3-(1-methyl-1H-imidazol-5-yl)-11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-8-yl]acetate
7HK
7HK
Name:methyl [11-oxo-3-(pyridin-4-ylamino)-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-8-yl]acetate
Formula:C21 H18 N4 O3
SMILES:O=C(OC)Cc4cc1c(Nc3c(C(=O)N1)ccc(Nc2ccncc2)c3)cc4
InChi:InChI=1S/C21H18N4O3/c1-28-20(26)11-13-2-5-17-19(10-13)25-21(27)16-4-3-15(12-18(16)24-17)23-14-6-8-22-9-7-14/h2-10,12,24H,11H2,1H3,(H,22,23)(H,25,27)
Definition date:2012-07-06
Last modified:2012-08-17
Identifier:methyl [11-oxo-3-(pyridin-4-ylamino)-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-8-yl]acetate
4TT
4TT
Name:4,5,6,11-tetrahydro-1H-pyrazolo[4',3':6,7]cyclohepta[1,2-b]indole
Formula:C14 H13 N3
SMILES:n4cc3c(c2c(c1ccccc1n2)CCC3)n4
InChi:InChI=1S/C14H13N3/c1-2-7-12-10(5-1)11-6-3-4-9-8-15-17-13(9)14(11)16-12/h1-2,5,7-8,16H,3-4,6H2,(H,15,17)
Definition date:2011-11-11
Last modified:2012-08-10
Identifier:4,5,6,11-tetrahydro-1H-pyrazolo[4',3':6,7]cyclohepta[1,2-b]indole
FCM
FCM
Name:(9aS)-8-acetyl-N-[(2-ethyl-4-fluoronaphthalen-1-yl)methyl]-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-9,9a-dihydrodibenzo[b,d]furan-4-carboxamide
Formula:C30 H26 F N O7
SMILES:Fc2c1c(cccc1)c(c(c2)CC)CNC(=O)c4c3OC5=CC(O)=C(C(=O)C5(c3c(O)cc4OC)C)C(=O)C
InChi:InChI=1S/C30H26FNO7/c1-5-15-10-19(31)17-9-7-6-8-16(17)18(15)13-32-29(37)25-22(38-4)11-21(35)26-27(25)39-23-12-20(34)24(14(2)33)28(36)30(23,26)3/h6-12,34-35H,5,13H2,1-4H3,(H,32,37)/t30-/m1/s1
Definition date:2012-06-06
Last modified:2012-08-03
Identifier:(9aS)-8-acetyl-N-[(2-ethyl-4-fluoronaphthalen-1-yl)methyl]-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-9,9a-dihydrodibenzo[b,d]furan-4-carboxamide
0R9
0R9
Name:5-{2-(ethylcarbamoyl)-4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl}pyridine-3-carboxylic acid
Formula:C20 H15 F3 N6 O3
SMILES:O=C(O)c1cc(cnc1)c2c(c3cc(C(=O)NCC)nc3nc2)n4nc(cc4)C(F)(F)F
InChi:InChI=1S/C20H15F3N6O3/c1-2-25-18(30)14-6-12-16(29-4-3-15(28-29)20(21,22)23)13(9-26-17(12)27-14)10-5-11(19(31)32)8-24-7-10/h3-9H,2H2,1H3,(H,25,30)(H,26,27)(H,31,32)
Definition date:2012-04-27
Last modified:2012-07-27
Identifier:5-{2-(ethylcarbamoyl)-4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl}pyridine-3-carboxylic acid
0RA
0RA
Name:3-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanoic acid
Formula:C16 H14 N2 O2
SMILES:O=C(O)CCc3cccc(c1cc2c(nc1)ncc2)c3
InChi:InChI=1S/C16H14N2O2/c19-15(20)5-4-11-2-1-3-12(8-11)14-9-13-6-7-17-16(13)18-10-14/h1-3,6-10H,4-5H2,(H,17,18)(H,19,20)
Definition date:2012-04-27
Last modified:2012-07-27
Identifier:3-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanoic acid
0TQ
0TQ
Name:(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[({(3Z)-3-[1-(methylamino)ethylidene]-2-oxo-2,3-dihydro-1H-indol-5-yl}sulfonyl)(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate
Formula:C32 H42 N4 O8 S
SMILES:O=C2C(=C(NC)C)/c1cc(ccc1N2)S(=O)(=O)N(CC(C)C)CC(O)C(NC(=O)OC3COC4OCCC34)Cc5ccccc5
InChi:InChI=1S/C32H42N4O8S/c1-19(2)16-36(45(40,41)22-10-11-25-24(15-22)29(20(3)33-4)30(38)34-25)17-27(37)26(14-21-8-6-5-7-9-21)35-32(39)44-28-18-43-31-23(28)12-13-42-31/h5-11,15,19,23,26-28,31,33,37H,12-14,16-18H2,1-4H3,(H,34,38)(H,35,39)/b29-20-/t23-,26-,27+,28-,31+/m0/s1
Definition date:2012-06-08
Last modified:2012-07-13
Identifier:(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[({(3Z)-3-[1-(methylamino)ethylidene]-2-oxo-2,3-dihydro-1H-indol-5-yl}sulfonyl)(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate
0LC
0LC
Name:(1R,2R)-N-(1-cyanocyclopropyl)-2-[(8-fluoro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)carbonyl]cyclohexanecarboxamide
Formula:C23 H25 F N4 O2
SMILES:N#CC5(NC(=O)C4CCCCC4C(=O)N2Cc1c3c(nc1CC2)ccc(F)c3)CC5
InChi:InChI=1S/C23H25FN4O2/c24-14-5-6-19-17(11-14)18-12-28(10-7-20(18)26-19)22(30)16-4-2-1-3-15(16)21(29)27-23(13-25)8-9-23/h5-6,11,15-16,26H,1-4,7-10,12H2,(H,27,29)/t15-,16-/m1/s1
Definition date:2012-02-13
Last modified:2012-07-06
Identifier:(1R,2R)-N-(1-cyanocyclopropyl)-2-[(8-fluoro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)carbonyl]cyclohexanecarboxamide
GOI
GOI
Name:2-{4-[3-(5H-dibenzo[b,f]azepin-5-yl)propyl]piperazin-1-yl}ethyl beta-D-glucopyranoside
Formula:C29 H39 N3 O6
SMILES:O(CCN4CCN(CCCN3c1ccccc1C=Cc2ccccc23)CC4)C5OC(C(O)C(O)C5O)CO
InChi:InChI=1S/C29H39N3O6/c33-20-25-26(34)27(35)28(36)29(38-25)37-19-18-31-16-14-30(15-17-31)12-5-13-32-23-8-3-1-6-21(23)10-11-22-7-2-4-9-24(22)32/h1-4,6-11,25-29,33-36H,5,12-20H2/t25-,26-,27+,28-,29-/m1/s1
Definition date:2011-10-20
Last modified:2012-06-29
Identifier:2-{4-[3-(5H-dibenzo[b,f]azepin-5-yl)propyl]piperazin-1-yl}ethyl beta-D-glucopyranoside
JAK
JAK
Name:2-methyl-1-(piperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine
Formula:C14 H17 N5
SMILES:n4c1nccc1c2c(nc(n2C3CCNCC3)C)c4
InChi:InChI=1S/C14H17N5/c1-9-18-12-8-17-14-11(4-7-16-14)13(12)19(9)10-2-5-15-6-3-10/h4,7-8,10,15H,2-3,5-6H2,1H3,(H,16,17)
Definition date:2012-04-10
Last modified:2012-06-29
Identifier:2-methyl-1-(piperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine
0Q2
0Q2
Name:(1R,3R)-3-(2-methylimidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(8H)-yl)cyclohexanol
Formula:C15 H18 N4 O
SMILES:N1=CCc3c1ncc2nc(n(c23)C4CCCC(O)C4)C
InChi:InChI=1S/C15H18N4O/c1-9-18-13-8-17-15-12(5-6-16-15)14(13)19(9)10-3-2-4-11(20)7-10/h6,8,10-11,20H,2-5,7H2,1H3/t10-,11-/m1/s1
Definition date:2012-04-06
Last modified:2012-06-29
Identifier:(1R,3R)-3-(2-methylimidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(8H)-yl)cyclohexanol
ONB
ONB
Name:5H-dibenzo[b,f]azepine
Formula:C14 H11 N
SMILES:c3cc2c(C=Cc1c(cccc1)N2)cc3
InChi:InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H
Definition date:2011-10-20
Last modified:2012-06-29
Identifier:5H-dibenzo[b,f]azepine
CSM
CSM
Name:1-{2,5-anhydro-6-O-methyl-4-[(phosphonooxy)methyl]-alpha-L-mannofuranosyl}pyrimidine-2,4(1H,3H)-dione
Formula:C12 H17 N2 O10 P
SMILES:O=P(O)(O)OCC32OC(N1C(=O)NC(=O)C=C1)C(OC2COC)C3O
InChi:InChI=1S/C12H17N2O10P/c1-21-4-6-12(5-22-25(18,19)20)9(16)8(23-6)10(24-12)14-3-2-7(15)13-11(14)17/h2-3,6,8-10,16H,4-5H2,1H3,(H,13,15,17)(H2,18,19,20)/t6-,8+,9-,10+,12-/m0/s1
Definition date:2012-01-11
Last modified:2012-06-15
Identifier:1-{2,5-anhydro-6-O-methyl-4-[(phosphonooxy)methyl]-alpha-L-mannofuranosyl}pyrimidine-2,4(1H,3H)-dione
1TL
1TL
Name:1-{2,5-anhydro-6-deoxy-4-[(phosphonooxy)methyl]-alpha-L-mannofuranosyl}pyrimidine-2,4(1H,3H)-dione
Formula:C11 H15 N2 O9 P
SMILES:O=P(O)(O)OCC32OC(N1C(=O)NC(=O)C=C1)C(OC2C)C3O
InChi:InChI=1S/C11H15N2O9P/c1-5-11(4-20-23(17,18)19)8(15)7(21-5)9(22-11)13-3-2-6(14)12-10(13)16/h2-3,5,7-9,15H,4H2,1H3,(H,12,14,16)(H2,17,18,19)/t5-,7+,8-,9+,11-/m0/s1
Definition date:2012-01-11
Last modified:2012-06-15
Identifier:1-{2,5-anhydro-6-deoxy-4-[(phosphonooxy)methyl]-alpha-L-mannofuranosyl}pyrimidine-2,4(1H,3H)-dione
22E
22E
Name:5,11-dimethyl-1-oxo-2,6-dihydro-1h-pyrido[4,3-b]carbazol-9-yl benzoate
Formula:C24 H18 N2 O3
SMILES:O=C(Oc4cc3c(N=C2C(=C1C=CNC(=O)C1C(=C23)C)C)cc4)c5ccccc5
InChi:InChI=1S/C24H18N2O3/c1-13-17-10-11-25-23(27)21(17)14(2)20-18-12-16(8-9-19(18)26-22(13)20)29-24(28)15-6-4-3-5-7-15/h3-12,21H,1-2H3,(H,25,27)/t21-/m0/s1
Definition date:2012-05-31
Last modified:2012-06-15
Identifier:(11aS)-5,11-dimethyl-1-oxo-2,11a-dihydro-1H-pyrido[4,3-b]carbazol-9-yl benzoate

222415

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