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4HZ
4HZ
Name:N~2~-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-L-alaninamide
Formula:C16 H13 Cl F4 N6 O
SMILES:C(Nc1c(F)cnc(n1)c2cnc3c2cc(cn3)Cl)(C)C(NCC(F)(F)F)=O
InChi:InChI=1S/C16H13ClF4N6O/c1-7(15(28)25-6-16(19,20)21)26-14-11(18)5-24-13(27-14)10-4-23-12-9(10)2-8(17)3-22-12/h2-5,7H,6H2,1H3,(H,22,23)(H,25,28)(H,24,26,27)/t7-/m0/s1
Definition date:2015-03-20
Last modified:2015-08-07
Release date:2015-08-12
Identifier:N~2~-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-L-alaninamide
4PX
4PX
Name:3-(1-hydroxy-2-methylpropan-2-yl)-5-phenyl-3,5-dihydro-1H-imidazo[4,5-c][1,8]naphthyridine-2,4-dione
Formula:C19 H18 N4 O3
SMILES:n3c2N(c1ccccc1)C(=O)C=4N(C(CO)(C)C)C(=O)NC=4c2ccc3
InChi:InChI=1S/C19H18N4O3/c1-19(2,11-24)23-15-14(21-18(23)26)13-9-6-10-20-16(13)22(17(15)25)12-7-4-3-5-8-12/h3-10,24H,11H2,1-2H3,(H,21,26)
Definition date:2015-05-06
Last modified:2015-08-07
Release date:2015-08-12
Identifier:3-(1-hydroxy-2-methylpropan-2-yl)-5-phenyl-3,5-dihydro-1H-imidazo[4,5-c][1,8]naphthyridine-2,4-dione
4Q0
4Q0
Name:2-{2-[3-(4-methoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]ethyl}-4-(propan-2-yloxy)-1H-isoindole-1,3(2H)-dione
Formula:C28 H25 N3 O5
SMILES:c1c5c(ccc1)C(=O)N(c2ccc(cc2)OC)C(CCN4C(=O)c3cccc(c3C4=O)OC(C)C)=N5
InChi:InChI=1S/C28H25N3O5/c1-17(2)36-23-10-6-8-21-25(23)28(34)30(26(21)32)16-15-24-29-22-9-5-4-7-20(22)27(33)31(24)18-11-13-19(35-3)14-12-18/h4-14,17H,15-16H2,1-3H3
Definition date:2015-05-06
Last modified:2015-08-07
Release date:2015-08-12
Identifier:2-{2-[3-(4-methoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]ethyl}-4-(propan-2-yloxy)-1H-isoindole-1,3(2H)-dione
0E0
0E0
Name:(3R)-3-(1-hydroxy-2-methylpropan-2-yl)-1,3,4,5-tetrahydro-6H-pyrano[4,3-c]isoquinolin-6-one
Formula:C16 H19 N O3
SMILES:O=C2c1c(cccc1)C3=C(N2)CC(OC3)C(C)(C)CO
InChi:InChI=1S/C16H19NO3/c1-16(2,9-18)14-7-13-12(8-20-14)10-5-3-4-6-11(10)15(19)17-13/h3-6,14,18H,7-9H2,1-2H3,(H,17,19)/t14-/m1/s1
Definition date:2012-08-01
Last modified:2015-08-07
Release date:2015-08-12
Identifier:(3R)-3-(1-hydroxy-2-methylpropan-2-yl)-1,3,4,5-tetrahydro-6H-pyrano[4,3-c]isoquinolin-6-one
0E1
0E1
Name:(7R)-2-hydroxy-7-(propan-2-yl)-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile
Formula:C12 H14 N2 O2
SMILES:N#Cc1cc2c(nc1O)CC(OC2)C(C)C
InChi:InChI=1S/C12H14N2O2/c1-7(2)11-4-10-9(6-16-11)3-8(5-13)12(15)14-10/h3,7,11H,4,6H2,1-2H3,(H,14,15)/t11-/m1/s1
Definition date:2012-08-01
Last modified:2015-08-07
Release date:2015-08-12
Identifier:(7R)-2-hydroxy-7-(propan-2-yl)-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile
4OZ
4OZ
Name:methyl N-(2,3-dihydroxybenzoyl)-O-formyl-L-serinate
Formula:C12 H13 N O7
SMILES:COC(C(COC=O)NC(c1c(c(ccc1)O)O)=O)=O
InChi:InChI=1S/C12H13NO7/c1-19-12(18)8(5-20-6-14)13-11(17)7-3-2-4-9(15)10(7)16/h2-4,6,8,15-16H,5H2,1H3,(H,13,17)/t8-/m0/s1
Definition date:2015-04-29
Last modified:2015-07-31
Release date:2015-08-05
Identifier:methyl N-(2,3-dihydroxybenzoyl)-O-formyl-L-serinate
4QA
4QA
Name:4-(cyclohexylamino)-1-(3-fluorophenyl)-8-[3-(propan-2-yloxy)benzyl]-1,3,8-triazaspiro[4.5]dec-3-en-2-one
Formula:C29 H37 F N4 O2
SMILES:C24(CCN(Cc1cc(ccc1)OC(C)C)CC2)C(NC3CCCCC3)=NC(N4c5cccc(c5)F)=O
InChi:InChI=1S/C29H37FN4O2/c1-21(2)36-26-13-6-8-22(18-26)20-33-16-14-29(15-17-33)27(31-24-10-4-3-5-11-24)32-28(35)34(29)25-12-7-9-23(30)19-25/h6-9,12-13,18-19,21,24H,3-5,10-11,14-17,20H2,1-2H3,(H,31,32,35)
Definition date:2015-05-08
Last modified:2015-07-31
Release date:2015-08-05
Identifier:4-(cyclohexylamino)-1-(3-fluorophenyl)-8-[3-(propan-2-yloxy)benzyl]-1,3,8-triazaspiro[4.5]dec-3-en-2-one
4QD
4QD
Name:8-(3-{[(2S)-1-aminopropan-2-yl]oxy}benzyl)-4-(cyclohexylamino)-1-(3-fluorophenyl)-1,3,8-triazaspiro[4.5]dec-3-en-2-one
Formula:C29 H38 F N5 O2
SMILES:C23(CCN(Cc1cc(ccc1)OC(C)CN)CC2)N(C(N=C3NC4CCCCC4)=O)c5cccc(c5)F
InChi:InChI=1S/C29H38FN5O2/c1-21(19-31)37-26-12-5-7-22(17-26)20-34-15-13-29(14-16-34)27(32-24-9-3-2-4-10-24)33-28(36)35(29)25-11-6-8-23(30)18-25/h5-8,11-12,17-18,21,24H,2-4,9-10,13-16,19-20,31H2,1H3,(H,32,33,36)/t21-/m0/s1
Definition date:2015-05-08
Last modified:2015-07-31
Release date:2015-08-05
Identifier:8-(3-{[(2S)-1-aminopropan-2-yl]oxy}benzyl)-4-(cyclohexylamino)-1-(3-fluorophenyl)-1,3,8-triazaspiro[4.5]dec-3-en-2-one
IXV
IXV
Name:N-benzyl-4-phenyl-2-[(N-phenyl-beta-alanyl)amino]thiophene-3-carboxamide
Formula:C27 H25 N3 O2 S
SMILES:O=C(Nc2scc(c1ccccc1)c2C(=O)NCc3ccccc3)CCNc4ccccc4
InChi:InChI=1S/C27H25N3O2S/c31-24(16-17-28-22-14-8-3-9-15-22)30-27-25(23(19-33-27)21-12-6-2-7-13-21)26(32)29-18-20-10-4-1-5-11-20/h1-15,19,28H,16-18H2,(H,29,32)(H,30,31)
Definition date:2014-09-29
Last modified:2015-07-31
Release date:2015-08-05
Identifier:N-benzyl-4-phenyl-2-[(N-phenyl-beta-alanyl)amino]thiophene-3-carboxamide
O53
O53
Name:(2S)-2-(4-propan-2-ylphenyl)-2,3-dihydro-1H-pyrido[2,3-d]pyrimidin-4-one
Formula:C16 H17 N3 O
SMILES:CC(C)c1ccc(cc1)[CH]2NC(=O)c3cccnc3N2
InChi:InChI=1S/C16H17N3O/c1-10(2)11-5-7-12(8-6-11)14-18-15-13(16(20)19-14)4-3-9-17-15/h3-10,14H,1-2H3,(H,17,18)(H,19,20)/t14-/m0/s1
Definition date:2015-03-06
Last modified:2015-07-24
Release date:2015-07-29
Identifier:(2S)-2-(4-propan-2-ylphenyl)-2,3-dihydro-1H-pyrido[2,3-d]pyrimidin-4-one
PUS
PUS
Name:(E)-O-(carbamoylamino)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-serine
Formula:C12 H17 N4 O9 P
SMILES:N(/C(CONC(N)=O)C(O)=O)=Cc1c(c(ncc1COP(O)(=O)O)C)O
InChi:InChI=1S/C12H17N4O9P/c1-6-10(17)8(7(2-14-6)4-25-26(21,22)23)3-15-9(11(18)19)5-24-16-12(13)20/h2-3,9,17H,4-5H2,1H3,(H,18,19)(H3,13,16,20)(H2,21,22,23)/b15-3+/t9-/m0/s1
Definition date:2015-03-18
Last modified:2015-07-24
Release date:2015-07-29
Identifier:(E)-O-(carbamoylamino)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-serine
33V
33V
Name:(3R,6R,7S)-7-[(2R,3aR)-hexahydropyrazolo[1,5-c][1,3]thiazin-2-yl]-6-(hydroxymethyl)-1,4-thiazepane-3-carboxylic acid
Formula:C13 H23 N3 O3 S2
SMILES:O=C(O)C1NCC(C(SC1)C2NN3C(C2)CCSC3)CO
InChi:InChI=1S/C13H23N3O3S2/c17-5-8-4-14-11(13(18)19)6-21-12(8)10-3-9-1-2-20-7-16(9)15-10/h8-12,14-15,17H,1-7H2,(H,18,19)/t8-,9+,10-,11+,12+/m1/s1
Definition date:2014-06-13
Last modified:2015-07-17
Release date:2015-07-22
Identifier:(3R,6R,7S)-7-[(2R,3aR)-hexahydropyrazolo[1,5-c][1,3]thiazin-2-yl]-6-(hydroxymethyl)-1,4-thiazepane-3-carboxylic acid
4T0
4T0
Name:N-{3-[(2R)-1-{(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-phenylacetyl}pyrrolidin-2-yl]-4-(propan-2-ylsulfonyl)phenyl}acetamide
Formula:C32 H35 N5 O4 S
SMILES:c1(cc2ccnc(c2cc1)N)NC(C(N4CCCC4c3cc(NC(C)=O)ccc3S(=O)(=O)C(C)C)=O)c5ccccc5
InChi:InChI=1S/C32H35N5O4S/c1-20(2)42(40,41)29-14-12-25(35-21(3)38)19-27(29)28-10-7-17-37(28)32(39)30(22-8-5-4-6-9-22)36-24-11-13-26-23(18-24)15-16-34-31(26)33/h4-6,8-9,11-16,18-20,28,30,36H,7,10,17H2,1-3H3,(H2,33,34)(H,35,38)/t28-,30-/m1/s1
Definition date:2015-05-21
Last modified:2015-07-17
Release date:2015-07-22
Identifier:N-{3-[(2R)-1-{(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-phenylacetyl}pyrrolidin-2-yl]-4-(propan-2-ylsulfonyl)phenyl}acetamide
48X
48X
Name:3-(phosphonooxy)propanoic acid
Formula:C3 H7 O6 P
SMILES:O=P(OCCC(=O)O)(O)O
InChi:InChI=1S/C3H7O6P/c4-3(5)1-2-9-10(6,7)8/h1-2H2,(H,4,5)(H2,6,7,8)
Definition date:2015-02-14
Last modified:2015-07-10
Release date:2015-07-15
Identifier:3-(phosphonooxy)propanoic acid
4DV
4DV
Name:3-[1-(4-chlorobenzyl)-5-(2-fluoro-2'-methylbiphenyl-4-yl)-3-methyl-1H-indol-2-yl]-2,2-dimethylpropanoic acid
Formula:C34 H31 Cl F N O2
SMILES:O=C(O)C(Cc5n(Cc1ccc(Cl)cc1)c2c(cc(cc2)c3ccc(c(c3)F)c4ccccc4C)c5C)(C)C
InChi:InChI=1S/C34H31ClFNO2/c1-21-7-5-6-8-27(21)28-15-11-25(18-30(28)36)24-12-16-31-29(17-24)22(2)32(19-34(3,4)33(38)39)37(31)20-23-9-13-26(35)14-10-23/h5-18H,19-20H2,1-4H3,(H,38,39)
Definition date:2015-03-04
Last modified:2015-07-10
Release date:2015-07-15
Identifier:3-[1-(4-chlorobenzyl)-5-(2-fluoro-2'-methylbiphenyl-4-yl)-3-methyl-1H-indol-2-yl]-2,2-dimethylpropanoic acid
4GJ
4GJ
Name:3-(pyridin-4-yldisulfanyl)-L-alanine
Formula:C8 H10 N2 O2 S2
SMILES:n1ccc(SSCC(N)C(O)=O)cc1
InChi:InChI=1S/C8H10N2O2S2/c9-7(8(11)12)5-13-14-6-1-3-10-4-2-6/h1-4,7H,5,9H2,(H,11,12)/t7-/m0/s1
Definition date:2015-03-17
Last modified:2015-07-10
Release date:2015-07-15
Identifier:3-(pyridin-4-yldisulfanyl)-L-alanine
4PF
4PF
Name:(2R)-1-[(2R)-2-(2-methoxyethoxy)propoxy]propan-2-amine
Formula:C9 H21 N O3
SMILES:COCCOC(C)COCC(C)N
InChi:InChI=1S/C9H21NO3/c1-8(10)6-12-7-9(2)13-5-4-11-3/h8-9H,4-7,10H2,1-3H3/t8-,9-/m1/s1
Definition date:2015-05-01
Last modified:2015-07-10
Release date:2015-07-15
Identifier:(2R)-1-[(2R)-2-(2-methoxyethoxy)propoxy]propan-2-amine
N1P
N1P
Name:1-nitropropane
Formula:C3 H7 N O2
SMILES:[O-][N+](=O)CCC
InChi:InChI=1S/C3H7NO2/c1-2-3-4(5)6/h2-3H2,1H3
Definition date:2014-06-10
Last modified:2015-07-02
Release date:2015-07-07
Identifier:1-nitropropane
4Y8
4Y8
Name:1-hydroxypropan-2-one
Formula:C3 H6 O2
SMILES:O=C(C)CO
InChi:InChI=1S/C3H6O2/c1-3(5)2-4/h4H,2H2,1H3
Definition date:2015-03-05
Last modified:2015-06-26
Release date:2015-07-01
Identifier:1-hydroxypropan-2-one
4NK
4NK
Name:(1S)-1-carboxy-4-({(1R)-1-carboxy-2-[(S)-{4-[(2S)-2-carboxy-2-(trimethylammonio)ethyl]-1H-imidazol-2-yl}sulfinyl]ethyl}amino)-4-oxobutan-1-aminium
Formula:C17 H29 N5 O8 S
SMILES:OC(C(CCC(=O)NC(C(O)=O)CS(=O)c1ncc(n1)CC(C(=O)O)[N+](C)(C)C)[NH3+])=O
InChi:InChI=1S/C17H27N5O8S/c1-22(2,3)12(16(28)29)6-9-7-19-17(20-9)31(30)8-11(15(26)27)21-13(23)5-4-10(18)14(24)25/h7,10-12H,4-6,8,18H2,1-3H3,(H4-,19,20,21,23,24,25,26,27,28,29)/p+2/t10-,11-,12-,31-/m0/s1
Definition date:2015-04-21
Last modified:2015-06-26
Release date:2015-07-01
Identifier:(1S)-1-carboxy-4-({(1R)-1-carboxy-2-[(S)-{4-[(2S)-2-carboxy-2-(trimethylammonio)ethyl]-1H-imidazol-2-yl}sulfinyl]ethyl}amino)-4-oxobutan-1-aminium
BNM
BNM
Name:N-[3-(cyclopentylsulfamoyl)-5-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)phenyl]cyclopropanecarboxamide
Formula:C18 H21 N3 O4 S2
SMILES:O=C4SC=C(c2cc(cc(NC(=O)C1CC1)c2)S(=O)(=O)NC3CCCC3)N4
InChi:InChI=1S/C18H21N3O4S2/c22-17(11-5-6-11)19-14-7-12(16-10-26-18(23)20-16)8-15(9-14)27(24,25)21-13-3-1-2-4-13/h7-11,13,21H,1-6H2,(H,19,22)(H,20,23)
Definition date:2014-07-15
Last modified:2015-06-26
Release date:2015-07-01
Identifier:N-[3-(cyclopentylsulfamoyl)-5-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)phenyl]cyclopropanecarboxamide
48R
48R
Name:(2R)-3-[(9H-fluoren-9-ylideneamino)oxy]-2-methyl-N-(methylsulfonyl)propanamide
Formula:C18 H18 N2 O4 S
SMILES:O=S(=O)(NC(=O)C(C)CON=C3/c1ccccc1c2c3cccc2)C
InChi:InChI=1S/C18H18N2O4S/c1-12(18(21)20-25(2,22)23)11-24-19-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17/h3-10,12H,11H2,1-2H3,(H,20,21)/t12-/m1/s1
Definition date:2014-06-12
Last modified:2015-06-19
Release date:2015-06-24
Identifier:(2R)-3-[(9H-fluoren-9-ylideneamino)oxy]-2-methyl-N-(methylsulfonyl)propanamide
41D
41D
Name:3-[2-(2-hydroxyethyl)pyridinium-1-yl]propane-1-sulfonate
Formula:C10 H15 N O4 S
SMILES:[O-]S(=O)(=O)CCC[n+]1ccccc1CCO
InChi:InChI=1S/C10H15NO4S/c12-8-5-10-4-1-2-6-11(10)7-3-9-16(13,14)15/h1-2,4,6,12H,3,5,7-9H2
Definition date:2015-01-09
Last modified:2015-06-19
Release date:2015-06-24
Identifier:3-[2-(2-hydroxyethyl)pyridinium-1-yl]propane-1-sulfonate
8TH
8TH
Name:chloro[(phenylsulfonyl){[4-(4-sulfamoylphenyl)pyridin-2-yl-kappaN]methyl}azanide-kappaN][(1,2,3,4,5-eta)-1,2,3,4-tetramethyl-5-propylcyclopentadienyl]iridium
Formula:C30 H35 Cl Ir N3 O4 S2
SMILES:O=S(=O)(c1ccccc1)N2Cc8n([Ir]23456(Cl)C7(C)C3(C)C4(C)C5(CCC)C67C)ccc(c8)c9ccc(S(N)(=O)=O)cc9
InChi:InChI=1S/C18H16N3O4S2.C12H19.ClH.Ir/c19-26(22,23)17-8-6-14(7-9-17)15-10-11-20-16(12-15)13-21-27(24,25)18-4-2-1-3-5-18
Definition date:2015-06-11
Last modified:2015-06-19
Release date:2015-06-24
Identifier:chloro[(phenylsulfonyl){[4-(4-sulfamoylphenyl)pyridin-2-yl-kappaN]methyl}azanide-kappaN][(1,2,3,4,5-eta)-1,2,3,4-tetramethyl-5-propylcyclopentadienyl]iridium
S2I
S2I
Name:3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propan-1-ol
Formula:C22 H25 N5 O
SMILES:OCCCNc1cc(nc(n1)c2ccccn2)N3CCc4ccccc4CC3
InChi:InChI=1S/C22H25N5O/c28-15-5-12-24-20-16-21(26-22(25-20)19-8-3-4-11-23-19)27-13-9-17-6-1-2-7-18(17)10-14-27/h1-4,6-8,11,16,28H,5,9-10,12-15H2,(H,24,25,26)
Definition date:2015-05-01
Last modified:2015-06-12
Release date:2015-06-17
Identifier:3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propan-1-ol

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