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2GN
2GN
Name:N-(6-(4-(2h-tetrazol-5-yl)benzyl)-3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-2,4-dichloro-5-(morpholinosulfonyl)benzamide
Formula:C27 H24 Cl2 N8 O4 S2
SMILES:O=S(=O)(N1CCOCC1)c2cc(c(Cl)cc2Cl)C(=O)Nc3sc4c(c3C#N)CCN(C4)Cc6ccc(c5nnnn5)cc6
InChi:InChI=1S/C27H24Cl2N8O4S2/c28-21-12-22(29)24(43(39,40)37-7-9-41-10-8-37)11-19(21)26(38)31-27-20(13-30)18-5-6-36(15-23(18)42-27)14-16-1-3-17(4-2-16)25-32-34-35-33-25/h1-4,11-12H,5-10,14-15H2,(H,31,38)(H,32,33,34,35)
Definition date:2013-02-05
Last modified:2014-09-05
Release date:2013-07-03
Identifier:2,4-dichloro-N-{3-cyano-6-[4-(2H-tetrazol-5-yl)benzyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl}-5-(morpholin-4-ylsulfonyl)benzamide
2JE
2JE
Name:S-(2-aminoethyl) 1H-imidazole-4-carbothioate
Formula:C6 H9 N3 O S
SMILES:O=C(SCCN)c1ncnc1
InChi:InChI=1S/C6H9N3OS/c7-1-2-11-6(10)5-3-8-4-9-5/h3-4H,1-2,7H2,(H,8,9)
Definition date:2014-04-03
Last modified:2014-09-05
Release date:2014-07-23
Identifier:S-(2-aminoethyl) 1H-imidazole-4-carbothioate
2JW
2JW
Name:1-{2-deoxy-3,5-O-[(4-nitrophenyl)(phosphono)methylidene]-beta-D-threo-pentofuranosyl}-5-methylpyrimidine-2,4(1H,3H)-dione
Formula:C17 H18 N3 O10 P
SMILES:[O-][N+](=O)c1ccc(cc1)C3(OCC4OC(N2C=C(C(=O)NC2=O)C)CC4O3)P(=O)(O)O
InChi:InChI=1S/C17H18N3O10P/c1-9-7-19(16(22)18-15(9)21)14-6-12-13(29-14)8-28-17(30-12,31(25,26)27)10-2-4-11(5-3-10)20(23)24/h2-5,7,12-14H,6,8H2,1H3,(H,18,21,22)(H2,25,26,27)/t12-,13-,14-,17-/m1/s1
Definition date:2013-11-12
Last modified:2014-09-05
Release date:2014-09-10
Identifier:1-{2-deoxy-3,5-O-[(4-nitrophenyl)(phosphono)methylidene]-beta-D-threo-pentofuranosyl}-5-methylpyrimidine-2,4(1H,3H)-dione
2K0
2K0
Name:[2-chloro-5-(hydroxymethyl)phenyl]{5-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl}methanone
Formula:C23 H22 Cl N5 O2
SMILES:Clc1ccc(cc1C(=O)c5c4cc(c2cn(nc2)C3CCNCC3)cnc4nc5)CO
InChi:InChI=1S/C23H22ClN5O2/c24-21-2-1-14(13-30)7-19(21)22(31)20-11-27-23-18(20)8-15(9-26-23)16-10-28-29(12-16)17-3-5-25-6-4-17/h1-2,7-12,17,25,30H,3-6,13H2,(H,26,27)
Definition date:2014-04-07
Last modified:2014-09-05
Release date:2014-09-10
Identifier:[2-chloro-5-(hydroxymethyl)phenyl]{5-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl}methanone
2KO
2KO
Name:2-{2-[2-(2-{4-[(alpha-D-mannopyranosyloxy)methyl]-1H-1,2,3-triazol-1-yl}ethoxy)ethoxy]ethoxy}ethyl 2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzoate
Formula:C45 H61 N5 O12
SMILES:O=C(OCCOCCOCCOCCn1nnc(c1)COC2OC(C(O)C(O)C2O)CO)c3ccccc3C5c6ccc(N(CC)CC)cc6Oc4cc(N(CC)CC)ccc45
InChi:InChI=1S/C45H61N5O12/c1-5-48(6-2)31-13-15-35-37(25-31)61-38-26-32(49(7-3)8-4)14-16-36(38)40(35)33-11-9-10-12-34(33)44(55)59-24-23-58-22-21-57-20-19-56-18-17-50-27-30(46-47-50)29-60-45-43(54)42(53)41(52)39(28-51)62-45/h9-16,25-27,39-43,45,51-54H,5-8,17-24,28-29H2,1-4H3/t39-,41-,42+,43+,45+/m1/s1
Definition date:2014-04-08
Last modified:2014-09-05
Release date:2014-08-27
Identifier:2-{2-[2-(2-{4-[(alpha-D-mannopyranosyloxy)methyl]-1H-1,2,3-triazol-1-yl}ethoxy)ethoxy]ethoxy}ethyl 2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzoate
2KR
2KR
Name:N-[4-(2-methoxy-3H-imidazo[4,5-b]pyridin-3-yl)phenyl]-5-methylpyridin-2-amine
Formula:C19 H17 N5 O
SMILES:n1cccc2nc(OC)n(c12)c4ccc(Nc3ncc(cc3)C)cc4
InChi:InChI=1S/C19H17N5O/c1-13-5-10-17(21-12-13)22-14-6-8-15(9-7-14)24-18-16(4-3-11-20-18)23-19(24)25-2/h3-12H,1-2H3,(H,21,22)
Definition date:2014-04-09
Last modified:2014-09-05
Release date:2014-07-23
Identifier:N-[4-(2-methoxy-3H-imidazo[4,5-b]pyridin-3-yl)phenyl]-5-methylpyridin-2-amine
2L7
2L7
Name:4-[(2-bromo-2-methylpropanoyl)amino]-L-phenylalanine
Formula:C13 H17 Br N2 O3
SMILES:O=C(Nc1ccc(cc1)CC(C(=O)O)N)C(Br)(C)C
InChi:InChI=1S/C13H17BrN2O3/c1-13(2,14)12(19)16-9-5-3-8(4-6-9)7-10(15)11(17)18/h3-6,10H,7,15H2,1-2H3,(H,16,19)(H,17,18)/t10-/m0/s1
Definition date:2014-04-15
Last modified:2014-09-05
Release date:2014-07-23
Identifier:4-[(2-bromo-2-methylpropanoyl)amino]-L-phenylalanine
2LQ
2LQ
Name:4-{[(1R,4E)-cyclooct-4-en-1-ylcarbonyl]amino}-L-phenylalanine
Formula:C18 H24 N2 O3
SMILES:O=C(O)C(N)Cc1ccc(cc1)NC(=O)C2CCC=CCCC2
InChi:InChI=1S/C18H24N2O3/c19-16(18(22)23)12-13-8-10-15(11-9-13)20-17(21)14-6-4-2-1-3-5-7-14/h1-2,8-11,14,16H,3-7,12,19H2,(H,20,21)(H,22,23)/b2-1+/t14-,16-/m0/s1
Definition date:2014-04-15
Last modified:2014-09-05
Release date:2014-07-23
Identifier:4-{[(1R,4E)-cyclooct-4-en-1-ylcarbonyl]amino}-L-phenylalanine
2N0
2N0
Name:1-benzyl-2-ethyl-1,5,6,7-tetrahydro-4H-indol-4-one
Formula:C17 H19 N O
SMILES:O=C2c1cc(n(c1CCC2)Cc3ccccc3)CC
InChi:InChI=1S/C17H19NO/c1-2-14-11-15-16(9-6-10-17(15)19)18(14)12-13-7-4-3-5-8-13/h3-5,7-8,11H,2,6,9-10,12H2,1H3
Definition date:2014-04-17
Last modified:2014-09-05
Release date:2014-05-07
Identifier:1-benzyl-2-ethyl-1,5,6,7-tetrahydro-4H-indol-4-one
2NJ
2NJ
Name:(4S)-1-methyl-4-phenyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
Formula:C16 H16 N2 O
SMILES:O=C3N(c1ccccc1NC(c2ccccc2)C3)C
InChi:InChI=1S/C16H16N2O/c1-18-15-10-6-5-9-13(15)17-14(11-16(18)19)12-7-3-2-4-8-12/h2-10,14,17H,11H2,1H3/t14-/m0/s1
Definition date:2014-04-17
Last modified:2014-09-05
Release date:2014-05-14
Identifier:(4S)-1-methyl-4-phenyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
2NL
2NL
Name:2-{3-[(4-chloropyridin-2-yl)amino]phenoxy}-N-methylacetamide
Formula:C14 H14 Cl N3 O2
SMILES:O=C(NC)COc2cc(Nc1nccc(Cl)c1)ccc2
InChi:InChI=1S/C14H14ClN3O2/c1-16-14(19)9-20-12-4-2-3-11(8-12)18-13-7-10(15)5-6-17-13/h2-8H,9H2,1H3,(H,16,19)(H,17,18)
Definition date:2014-04-17
Last modified:2014-09-05
Release date:2014-06-25
Identifier:2-{3-[(4-chloropyridin-2-yl)amino]phenoxy}-N-methylacetamide
2NM
2NM
Name:3-(3-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazole
Formula:C11 H9 F3 N2 O
SMILES:FC(F)(F)c1cc(nn1)c2cc(OC)ccc2
InChi:InChI=1S/C11H9F3N2O/c1-17-8-4-2-3-7(5-8)9-6-10(16-15-9)11(12,13)14/h2-6H,1H3,(H,15,16)
Definition date:2014-04-18
Last modified:2014-09-05
Release date:2014-06-25
Identifier:3-(3-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazole
GDI
GDI
Name:(2S)-N-[(2S)-1-AZANYLIDENE-3-[4-(4-CYANOPHENYL)PHENYL]PROPAN-2-YL]PIPERIDINE-2-CARBOXAMIDE
Formula:C22 H24 N4 O
SMILES:O=C(NC(C=[N@H])Cc2ccc(c1ccc(C#N)cc1)cc2)C3NCCCC3
InChi:InChI=1S/C22H24N4O/c23-14-17-6-10-19(11-7-17)18-8-4-16(5-9-18)13-20(15-24)26-22(27)21-3-1-2-12-25-21/h4-11,15,20-21,24-25H,1-3,12-13H2,(H,26,27)/b24-15+/t20-,21-/m0/s1
Definition date:2013-10-31
Last modified:2014-09-05
Release date:2014-03-19
Identifier:(2S)-N-[(2S,3E)-1-(4'-cyanobiphenyl-4-yl)-3-iminopropan-2-yl]piperidine-2-carboxamide
GFB
GFB
Name:GUANOSINE-5'-DIPHOSPHATE-BETA-L-FUCOPYRANOSE
Formula:C16 H25 N5 O15 P2
SMILES:O=C4NC(=Nc1c4ncn1C2OC(C(O)C2O)COP(=O)(OP(=O)(OC3OC(C(O)C(O)C3O)C)O)O)N
InChi:InChI=1S/C16H25N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/t4-,5+,7+,8+,9+,10+,11-,14+,15+/m0/s1
Definition date:2011-08-17
Last modified:2014-09-05
Identifier:[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl dihydrogen diphosphate (non-preferred name)
GHE
GHE
Name:(2R)-1-[6-[(2R)-2-carboxypyrrolidin-1-yl]-6-oxidanylidene-hexanoyl]pyrrolidine-2-carboxylic acid
Formula:C16 H24 N2 O6
SMILES:O=C(N1C(C(=O)O)CCC1)CCCCC(=O)N2C(C(=O)O)CCC2
InChi:InChI=1S/C16H24N2O6/c19-13(17-9-3-5-11(17)15(21)22)7-1-2-8-14(20)18-10-4-6-12(18)16(23)24/h11-12H,1-10H2,(H,21,22)(H,23,24)/t11-,12-/m1/s1
Definition date:2012-05-29
Last modified:2014-09-05
Release date:2013-06-19
Identifier:(2R,2'R)-1,1'-(1,6-dioxohexane-1,6-diyl)dipyrrolidine-2-carboxylic acid (non-preferred name)
GMF
GMF
Name:2-[[3-(3-methoxyphenyl)phenyl]-(4-pyridyl)methyl]guanidine
Formula:C20 H20 N4 O
SMILES:O(c1cccc(c1)c2cccc(c2)C(NC(=[N@H])N)c3ccncc3)C
InChi:InChI=1S/C20H20N4O/c1-25-18-7-3-5-16(13-18)15-4-2-6-17(12-15)19(24-20(21)22)14-8-10-23-11-9-14/h2-13,19H,1H3,(H4,21,22,24)/t19-/m1/s1
Definition date:2012-07-04
Last modified:2014-09-05
Release date:2013-07-24
Identifier:1-[(S)-(3'-methoxybiphenyl-3-yl)(pyridin-4-yl)methyl]guanidine
GMK
GMK
Name:(3-Deoxy-3-(3-methoxy-benzamido)-b-D-galactopyranosyl)-(3-deoxy-3-(3-methoxy-benzamido)-2-O-sulfo-b-D-galactopyranosyl)-sulfide
Formula:C28 H36 N2 O15 S2
SMILES:O=S(=O)(O)OC4C(NC(=O)c1cccc(OC)c1)C(O)C(OC4SC3OC(CO)C(O)C(NC(=O)c2cccc(OC)c2)C3O)CO
InChi:InChI=1S/C28H36N2O15S2/c1-41-15-7-3-5-13(9-15)25(36)29-19-21(33)17(11-31)43-27(23(19)35)46-28-24(45-47(38,39)40)20(22(34)18(12-32)44-28)30-26(37)14-6-4-8-16(10-14)42-2/h3-10,17-24,27-28,31-35H,11-12H2,1-2H3,(H,29,36)(H,30,37)(H,38,39,40)/t17-,18-,19+,20+,21+,22+,23-,24-,27+,28+/m1/s1
Definition date:2013-05-03
Last modified:2014-09-05
Release date:2014-05-21
Identifier:3-deoxy-3-[(3-methoxybenzoyl)amino]-beta-D-galactopyranosyl 3-deoxy-3-[(3-methoxybenzoyl)amino]-2-O-sulfo-1-thio-beta-D-galactopyranoside
GMV
GMV
Name:GUANOSINE-5'-PHOSPHOVANADATE
Formula:C10 H17 N5 O12 P V
SMILES:O=P(O[V](O)(O)(O)O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O
InChi:InChI=1S/C10H14N5O8P.4H2O.V/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21
Definition date:2013-06-04
Last modified:2014-09-05
Release date:2013-07-17
Identifier:vanadium(5+) hydroxide 5'-O-[(R)-hydroxyphosphinato]guanosine (1:4:1)
5MI
5MI
Name:5-METHYL INDOLE
Formula:C9 H9 N
SMILES:c1c(ccc2c1ccn2)C
InChi:InChI=1S/C9H9N/c1-7-2-3-9-8(6-7)4-5-10-9/h2-6,10H,1H3
Definition date:2012-07-23
Last modified:2014-09-05
Release date:2013-02-01
Identifier:5-methyl-1H-indole
5PS
5PS
Name:(R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl)-3,3'-difluoro-(1,1'-biphenyl)-4-carboxamide
Formula:C29 H22 F2 N4 O2
SMILES:Fc1cccc(c1)c2ccc(c(F)c2)C(=O)NC(C(=O)Nc3ccncc3)Cc5c4ccccc4nc5
InChi:InChI=1S/C29H22F2N4O2/c30-21-5-3-4-18(14-21)19-8-9-24(25(31)15-19)28(36)35-27(29(37)34-22-10-12-32-13-11-22)16-20-17-33-26-7-2-1-6-23(20)26/h1-15,17,27,33H,16H2,(H,35,36)(H,32,34,37)/t27-/m1/s1
Definition date:2013-07-16
Last modified:2014-09-05
Release date:2014-01-22
Identifier:3,3'-difluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]biphenyl-4-carboxamide
GSY
GSY
Name:7-(2-HYDROXYETHYL)-8-MERCAPTOGUANINE
Formula:C7 H9 N5 O2 S
SMILES:O=C1c2c(N=C(N1)N)nc(S)n2CCO
InChi:InChI=1S/C7H9N5O2S/c8-6-9-4-3(5(14)11-6)12(1-2-13)7(15)10-4/h13H,1-2H2,(H4,8,9,10,11,14,15)
Definition date:2011-12-22
Last modified:2014-09-05
Release date:2013-01-11
Identifier:2-amino-7-(2-hydroxyethyl)-8-sulfanyl-1,7-dihydro-6H-purin-6-one
H0Y
H0Y
Name:6-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]pyridine-2-carboxylic acid
Formula:C23 H18 N4 O2 S
SMILES:O=C(O)c1nc(ccc1)c2ccc5c(c2)/C(=N/Nc3nc4ccccc4s3)CCC5
InChi:InChI=1S/C23H18N4O2S/c28-22(29)20-9-4-7-17(24-20)15-12-11-14-5-3-8-18(16(14)13-15)26-27-23-25-19-6-1-2-10-21(19)30-23/h1-2,4,6-7,9-13H,3,5,8H2,(H,25,27)(H,28,29)/b26-18+
Definition date:2013-02-04
Last modified:2014-09-05
Release date:2013-04-24
Identifier:6-{(8E)-8-[2-(1,3-benzothiazol-2-yl)hydrazinylidene]-5,6,7,8-tetrahydronaphthalen-2-yl}pyridine-2-carboxylic acid
H1I
H1I
Name:N-(3-(5-(1-(2-(benzo[d]thiazol-2-yl)hydrazono)ethyl)furan-2-yl)phenylsulfonyl)-6-phenylhexanamide
Formula:C31 H30 N4 O4 S2
SMILES:O=C(NS(=O)(=O)c1cccc(c1)c2oc(cc2)/C(=N/Nc3nc4ccccc4s3)C)CCCCCc5ccccc5
InChi:InChI=1S/C31H30N4O4S2/c1-22(33-34-31-32-26-16-8-9-17-29(26)40-31)27-19-20-28(39-27)24-14-10-15-25(21-24)41(37,38)35-30(36)18-7-3-6-13-23-11-4-2-5-12-23/h2,4-5,8-12,14-17,19-21H,3,6-7,13,18H2,1H3,(H,32,34)(H,35,36)/b33-22+
Definition date:2013-01-22
Last modified:2014-09-05
Release date:2013-04-24
Identifier:N-{[3-(5-{(1E)-1-[2-(1,3-benzothiazol-2-yl)hydrazinylidene]ethyl}furan-2-yl)phenyl]sulfonyl}-6-phenylhexanamide
4AU
4AU
Name:1H-benzimidazol-2-yl(1H-pyrrol-2-yl)methanone
Formula:C12 H9 N3 O
SMILES:O=C(c2nc1ccccc1n2)c3cccn3
InChi:InChI=1S/C12H9N3O/c16-11(10-6-3-7-13-10)12-14-8-4-1-2-5-9(8)15-12/h1-7,13H,(H,14,15)
Definition date:2012-05-15
Last modified:2014-09-05
Release date:2013-02-01
Identifier:1H-benzimidazol-2-yl(1H-pyrrol-2-yl)methanone
4D2
4D2
Name:5-[(2S)-4-methyl-2-[(pyridin-3-ylcarbonylamino)methyl]pentyl]-1,3-benzodioxole-4-carboxylic acid
Formula:C21 H24 N2 O5
SMILES:O=C(O)c1c(ccc2OCOc12)CC(CC(C)C)CNC(=O)c3cccnc3
InChi:InChI=1S/C21H24N2O5/c1-13(2)8-14(10-23-20(24)16-4-3-7-22-11-16)9-15-5-6-17-19(28-12-27-17)18(15)21(25)26/h3-7,11,13-14H,8-10,12H2,1-2H3,(H,23,24)(H,25,26)/t14-/m0/s1
Definition date:2013-12-22
Last modified:2014-09-05
Release date:2014-01-08
Identifier:5-[(2S)-4-methyl-2-{[(pyridin-3-ylcarbonyl)amino]methyl}pentyl]-1,3-benzodioxole-4-carboxylic acid

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