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B3I
B3I
Name:2,3,5-TRIIODOBENZOIC ACID
Formula:C7 H3 I3 O2
SMILES:Ic1c(C(=O)O)cc(I)cc1I
InChi:InChI=1S/C7H3I3O2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,(H,11,12)
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:2,3,5-triiodobenzoic acid
B3R
B3R
Name:3-bromophenol
Formula:C6 H5 Br O
SMILES:Brc1cc(O)ccc1
InChi:InChI=1S/C6H5BrO/c7-5-2-1-3-6(8)4-5/h1-4,8H
Definition date:2010-05-05
Last modified:2011-06-04
Identifier:3-bromophenol
B44
B44
Name:N-(2-phenylethyl)adenosine 5'-(tetrahydrogen triphosphate)
Formula:C18 H24 N5 O13 P3
SMILES:O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC4OC(n2cnc1c(ncnc12)NCCc3ccccc3)C(O)C4O
InChi:InChI=1S/C18H24N5O13P3/c24-14-12(8-33-38(29,30)36-39(31,32)35-37(26,27)28)34-18(15(14)25)23-10-22-13-16(20-9-21-17(13)23)19-7-6-11-4-2-1-3-5-11/h1-5,9-10,12,14-15,18,24-25H,6-8H2,(H,29,30)(H,31,32)(H,19,20,21)(H2,26,27,28)/t12-,14-,15-,18-/m1/s1
Definition date:2009-02-25
Last modified:2011-06-04
Identifier:N-(2-phenylethyl)adenosine 5'-(tetrahydrogen triphosphate)
B45
B45
Name:5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-[1-(1-methylethyl)piperidin-4-yl]-3,4-dihydroquinazolin-2(1H)-one
Formula:C28 H27 Cl3 F N3 O
SMILES:Fc1ccc(c(Cl)c1)c2cc(cc4c2CNC(=O)N4c3c(Cl)cccc3Cl)C5CCN(C(C)C)CC5
InChi:InChI=1S/C28H27Cl3FN3O/c1-16(2)34-10-8-17(9-11-34)18-12-21(20-7-6-19(32)14-25(20)31)22-15-33-28(36)35(26(22)13-18)27-23(29)4-3-5-24(27)30/h3-7,12-14,16-17H,8-11,15H2,1-2H3,(H,33,36)
Definition date:2009-02-25
Last modified:2011-06-04
Identifier:5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-[1-(1-methylethyl)piperidin-4-yl]-3,4-dihydroquinazolin-2(1H)-one
B46
B46
Name:prop-2-yn-1-yl {[5-(4-piperidin-1-yl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazol-3-yl]methyl}carbamate
Formula:C21 H22 N6 O2 S
SMILES:O=C(OCC#C)NCc4nnc(c1sc(nc1N2CCCCC2)c3cnccc3)c4
InChi:InChI=1S/C21H22N6O2S/c1-2-11-29-21(28)23-14-16-12-17(26-25-16)18-19(27-9-4-3-5-10-27)24-20(30-18)15-7-6-8-22-13-15/h1,6-8,12-13H,3-5,9-11,14H2,(H,23,28)(H,25,26)
Definition date:2009-02-11
Last modified:2011-06-04
Identifier:prop-2-yn-1-yl {[5-(4-piperidin-1-yl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazol-3-yl]methyl}carbamate
B47
B47
Name:methyl ({5-[4-(4-hydroxypiperidin-1-yl)-2-phenyl-1,3-thiazol-5-yl]-1H-pyrazol-3-yl}methyl)carbamate
Formula:C20 H23 N5 O3 S
SMILES:O=C(OC)NCc4nnc(c1sc(nc1N2CCC(O)CC2)c3ccccc3)c4
InChi:InChI=1S/C20H23N5O3S/c1-28-20(27)21-12-14-11-16(24-23-14)17-18(25-9-7-15(26)8-10-25)22-19(29-17)13-5-3-2-4-6-13/h2-6,11,15,26H,7-10,12H2,1H3,(H,21,27)(H,23,24)
Definition date:2009-02-11
Last modified:2011-06-04
Identifier:methyl ({5-[4-(4-hydroxypiperidin-1-yl)-2-phenyl-1,3-thiazol-5-yl]-1H-pyrazol-3-yl}methyl)carbamate
B48
B48
Name:4-methyl-5-[3-(methylsulfanyl)-1H-pyrazol-5-yl]-2-thiophen-2-yl-1,3-thiazole
Formula:C12 H11 N3 S3
SMILES:s1cccc1c2nc(c(s2)c3cc(SC)nn3)C
InChi:InChI=1S/C12H11N3S3/c1-7-11(8-6-10(16-2)15-14-8)18-12(13-7)9-4-3-5-17-9/h3-6H,1-2H3,(H,14,15)
Definition date:2009-02-11
Last modified:2011-06-04
Identifier:4-methyl-5-[3-(methylsulfanyl)-1H-pyrazol-5-yl]-2-thiophen-2-yl-1,3-thiazole
B4C
B4C
Name:benzyl [(1S)-5-amino-1-{[(1S)-1-({(1S)-5-amino-1-[(S)-1,3-benzoxazol-2-yl(hydroxy)methyl]pentyl}carbamoyl)-3-phenylpropyl]carbamoyl}pentyl]carbamate
Formula:C37 H48 N6 O6
SMILES:O=C(OCc1ccccc1)NC(C(=O)NC(C(=O)NC(CCCCN)C(O)c2nc3ccccc3o2)CCc4ccccc4)CCCCN
InChi:InChI=1S/C37H48N6O6/c38-23-11-9-18-29(33(44)36-42-28-17-7-8-20-32(28)49-36)40-35(46)31(22-21-26-13-3-1-4-14-26)41-34(45)30(19-10-12-24-39)43-37(47)48-25-27-15-5-2-6-16-27/h1-8,13-17,20,29-31,33,44H,9-12,18-19,21-25,38-39H2,(H,40,46)(H,41,45)(H,43,47)/t29-,30-,31-,33-/m0/s1
Definition date:2008-08-12
Last modified:2011-06-04
Identifier:benzyl [(1S)-5-amino-1-{[(1S)-1-({(1S)-5-amino-1-[(S)-1,3-benzoxazol-2-yl(hydroxy)methyl]pentyl}carbamoyl)-3-phenylpropyl]carbamoyl}pentyl]carbamate
B4N
B4N
Name:bis(4-nitrophenyl) hydrogen phosphate
Formula:C12 H9 N2 O8 P
SMILES:[O-][N+](=O)c2ccc(OP(=O)(Oc1ccc(cc1)[N+]([O-])=O)O)cc2
InChi:InChI=1S/C12H9N2O8P/c15-13(16)9-1-5-11(6-2-9)21-23(19,20)22-12-7-3-10(4-8-12)14(17)18/h1-8H,(H,19,20)
Definition date:2008-06-20
Last modified:2011-06-04
Identifier:bis(4-nitrophenyl) hydrogen phosphate
OPA
OPA
Name:2-(OXALYL-AMINO)-4,7-DIHYDRO-5H-THIENO[2,3-C]PYRAN-3-CARBOXYLIC ACID
Formula:C10 H9 N O6 S
SMILES:O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCOC2
InChi:InChI=1S/C10H9NO6S/c12-7(10(15)16)11-8-6(9(13)14)4-1-2-17-3-5(4)18-8/h1-3H2,(H,11,12)(H,13,14)(H,15,16)
Definition date:2000-04-18
Last modified:2011-06-04
Identifier:2-[(carboxycarbonyl)amino]-4,7-dihydro-5H-thieno[2,3-c]pyran-3-carboxylic acid
B4W
B4W
Name:2-{4-[(3S)-PYRROLIDIN-3-YLAMINO]QUINAZOLIN-2-YL}PHENOL
Formula:C18 H18 N4 O
SMILES:n1c(nc3c(c1NC2CCNC2)cccc3)c4ccccc4O
InChi:InChI=1S/C18H18N4O/c23-16-8-4-2-6-14(16)18-21-15-7-3-1-5-13(15)17(22-18)20-12-9-10-19-11-12/h1-8,12,19,23H,9-11H2,(H,20,21,22)/t12-/m0/s1
Definition date:2010-07-26
Last modified:2011-06-04
Identifier:2-{4-[(3S)-pyrrolidin-3-ylamino]quinazolin-2-yl}phenol
OPN
OPN
Name:{(2-AMINO-ETHYL)-[2-(2-OXO-1,2-DIHYDRO-[1,8]NAPHTHYRIDIN-3-YL)-ACETYL]-AMINO}-ACETIC ACID
Formula:C14 H17 N4 O4
SMILES:O=C(O)CN(C(=O)CC2=Cc1c(nccc1)NC2=O)CC[NH3+]
InChi:InChI=1S/C14H16N4O4/c15-3-5-18(8-12(20)21)11(19)7-10-6-9-2-1-4-16-13(9)17-14(10)22/h1-2,4,6H,3,5,7-8,15H2,(H,20,21)(H,16,17,22)/p+1
Definition date:2001-02-12
Last modified:2011-06-04
Identifier:2-{(carboxymethyl)[(2-oxo-1,2-dihydro-1,8-naphthyridin-3-yl)acetyl]amino}ethanaminium
OPP
OPP
Name:1-[PYRROL-1-YL-2,5-DIONE-METHOXYMETHYL]-PYRROLE-2,5-DIONE
Formula:C10 H8 N2 O5
SMILES:O=C1N(C(=O)C=C1)COCN2C(=O)C=CC2=O
InChi:InChI=1S/C10H8N2O5/c13-7-1-2-8(14)11(7)5-17-6-12-9(15)3-4-10(12)16/h1-4H,5-6H2
Definition date:2001-09-06
Last modified:2011-06-04
Identifier:1,1'-(oxydimethanediyl)bis(1H-pyrrole-2,5-dione)
OPT
OPT
Name:S-benzyl-N-(biphenyl-4-ylacetyl)-L-cysteinyl-N~5~-(diaminomethyl)-D-ornithyl-N-(2-phenylethyl)-L-tyrosinamide
Formula:C47 H55 N7 O5 S
SMILES:O=C(NC(C(=O)NC(C(=O)NC(C(=O)NCCc1ccccc1)Cc2ccc(O)cc2)CCCNC(N)N)CSCc3ccccc3)Cc5ccc(c4ccccc4)cc5
InChi:InChI=1S/C47H55N7O5S/c48-47(49)51-27-10-17-40(45(58)54-41(29-34-20-24-39(55)25-21-34)44(57)50-28-26-33-11-4-1-5-12-33)53-46(59)42(32-60-31-36-13-6-2-7-14-36)52-43(56)30-35-18-22-38(23-19-35)37-15-8-3-9-16-37/h1-9,11-16,18-25,40-42,47,51,55H,10,17,26-32,48-49H2,(H,50,57)(H,52,56)(H,53,59)(H,54,58)/t40-,41+,42+/m1/s1
Definition date:2007-11-13
Last modified:2011-06-04
Identifier:S-benzyl-N-(biphenyl-4-ylacetyl)-L-cysteinyl-N~5~-(diaminomethyl)-D-ornithyl-N-(2-phenylethyl)-L-tyrosinamide
OQB
OQB
Name:4-OXO-3-[(6-{[4-(QUINOXALIN-2-YLAMINO)-BENZOYLAMINO]-METHYL}-PYRIDINE-3-CARBONYL)-AMINO]-BUTYRIC ACID
Formula:C26 H22 N6 O5
SMILES:O=C(O)CC(C=O)NC(=O)c1cnc(cc1)CNC(=O)c4ccc(Nc2nc3c(nc2)cccc3)cc4
InChi:InChI=1S/C26H22N6O5/c33-15-20(11-24(34)35)31-26(37)17-7-10-19(27-12-17)13-29-25(36)16-5-8-18(9-6-16)30-23-14-28-21-3-1-2-4-22(21)32-23/h1-10,12,14-15,20H,11,13H2,(H,29,36)(H,30,32)(H,31,37)(H,34,35)/t20-/m0/s1
Definition date:2004-01-09
Last modified:2011-06-04
Identifier:(3S)-4-oxo-3-[({6-[({[4-(quinoxalin-2-ylamino)phenyl]carbonyl}amino)methyl]pyridin-3-yl}carbonyl)amino]butanoic acid
B5R
B5R
Name:(2S)-3-(4-chloro-3-fluorophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
Formula:C18 H13 Cl F4 N2 O3
SMILES:Fc2cc(OCC(O)(C(=O)Nc1cc(c(C#N)cc1)C(F)(F)F)C)ccc2Cl
InChi:InChI=1S/C18H13ClF4N2O3/c1-17(27,9-28-12-4-5-14(19)15(20)7-12)16(26)25-11-3-2-10(8-24)13(6-11)18(21,22)23/h2-7,27H,9H2,1H3,(H,25,26)/t17-/m0/s1
Definition date:2007-11-28
Last modified:2011-06-04
Identifier:(2S)-3-(4-chloro-3-fluorophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
B63
B63
Name:4-{[2-(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)ethyl]amino}benzoic acid
Formula:C15 H16 N6 O3
SMILES:O=C(O)c1ccc(cc1)NCCC2=NC=3C(=O)NC(=NC=3NC2)N
InChi:InChI=1S/C15H16N6O3/c16-15-20-12-11(13(22)21-15)19-10(7-18-12)5-6-17-9-3-1-8(2-4-9)14(23)24/h1-4,17H,5-7H2,(H,23,24)(H4,16,18,20,21,22)
Definition date:2009-04-24
Last modified:2011-06-04
Identifier:4-{[2-(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)ethyl]amino}benzoic acid
B66
B66
Name:4-{[(1R,2S)-1,2-dihydroxy-2-methyl-3-(4-nitrophenoxy)propyl]amino}-2-(trifluoromethyl)benzonitrile
Formula:C18 H16 F3 N3 O5
SMILES:FC(F)(F)c1cc(ccc1C#N)NC(O)C(O)(COc2ccc(cc2)[N+]([O-])=O)C
InChi:InChI=1S/C18H16F3N3O5/c1-17(26,10-29-14-6-4-13(5-7-14)24(27)28)16(25)23-12-3-2-11(9-22)15(8-12)18(19,20)21/h2-8,16,23,25-26H,10H2,1H3/t16-,17+/m1/s1
Definition date:2007-11-28
Last modified:2011-06-04
Identifier:4-{[(1R,2S)-1,2-dihydroxy-2-methyl-3-(4-nitrophenoxy)propyl]amino}-2-(trifluoromethyl)benzonitrile
B67
B67
Name:(2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-(pentafluorophenoxy)propanamide
Formula:C17 H10 F8 N2 O5
SMILES:[O-][N+](=O)c1ccc(cc1C(F)(F)F)NC(=O)C(O)(COc2c(F)c(F)c(F)c(F)c2F)C
InChi:InChI=1S/C17H10F8N2O5/c1-16(29,5-32-14-12(21)10(19)9(18)11(20)13(14)22)15(28)26-6-2-3-8(27(30)31)7(4-6)17(23,24)25/h2-4,29H,5H2,1H3,(H,26,28)/t16-/m0/s1
Definition date:2007-11-28
Last modified:2011-06-04
Identifier:(2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-(pentafluorophenoxy)propanamide
B68
B68
Name:(2S)-3-[4-(acetylamino)phenoxy]-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
Formula:C19 H18 F3 N3 O6
SMILES:FC(F)(F)c1cc(ccc1[N+]([O-])=O)NC(=O)C(O)(COc2ccc(cc2)NC(=O)C)C
InChi:InChI=1S/C19H18F3N3O6/c1-11(26)23-12-3-6-14(7-4-12)31-10-18(2,28)17(27)24-13-5-8-16(25(29)30)15(9-13)19(20,21)22/h3-9,28H,10H2,1-2H3,(H,23,26)(H,24,27)/t18-/m0/s1
Definition date:2007-11-29
Last modified:2011-06-04
Identifier:(2S)-3-[4-(acetylamino)phenoxy]-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
ORH
ORH
Name:3,5-dioxo-4-(3-piperidin-1-ylpropyl)-2-[3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,2,4-triazine-6-carbonitrile
Formula:C19 H20 F3 N5 O2
SMILES:FC(F)(F)c1cccc(c1)N2N=C(C#N)C(=O)N(CCCN3CCCCC3)C2=O
InChi:InChI=1S/C19H20F3N5O2/c20-19(21,22)14-6-4-7-15(12-14)27-18(29)26(17(28)16(13-23)24-27)11-5-10-25-8-2-1-3-9-25/h4,6-7,12H,1-3,5,8-11H2
Definition date:2009-12-22
Last modified:2011-06-04
Identifier:3,5-dioxo-4-(3-piperidin-1-ylpropyl)-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile
B70
B70
Name:tripotassium (1R)-4-biphenyl-4-yl-1-phosphonatobutane-1-sulfonate
Formula:C16 H16 K3 O6 P S
SMILES:[K]OP(=O)(O[K])C(CCCc1ccc(cc1)c2ccccc2)S(=O)(=O)O[K]
InChi:InChI=1S/C16H19O6PS.3K/c17-23(18,19)16(24(20,21)22)8-4-5-13-9-11-15(12-10-13)14-6-2-1-3-7-14
Definition date:2007-11-15
Last modified:2011-06-04
Identifier:tripotassium (1R)-4-biphenyl-4-yl-1-phosphonatobutane-1-sulfonate
ORP
ORP
Name:2-DEOXY-5-PHOSPHONO-RIBOSE
Formula:C5 H11 O7 P
SMILES:O=P(OCC1OC(O)CC1O)(O)O
InChi:InChI=1S/C5H11O7P/c6-3-1-5(7)12-4(3)2-11-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/t3-,4+,5-/m0/s1
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:2-deoxy-5-O-phosphono-alpha-D-erythro-pentofuranose
B76
B76
Name:[1-HYDROXY-2-(1,1':3',1''-TERPHENYL-3-YLOXY)ETHANE-1,1-DIYL]BIS(PHOSPHONIC ACID)
Formula:C20 H20 O8 P2
SMILES:O=P(O)(O)C(O)(COc1cc(ccc1)c3cccc(c2ccccc2)c3)P(=O)(O)O
InChi:InChI=1S/C20H20O8P2/c21-20(29(22,23)24,30(25,26)27)14-28-19-11-5-10-18(13-19)17-9-4-8-16(12-17)15-6-2-1-3-7-15/h1-13,21H,14H2,(H2,22,23,24)(H2,25,26,27)
Definition date:2007-01-31
Last modified:2011-06-04
Identifier:[1-hydroxy-2-(1,1':3',1''-terphenyl-3-yloxy)ethane-1,1-diyl]bis(phosphonic acid)
B77
B77
Name:2-[(2-methoxy-5-methylphenoxy)methyl]pyridine
Formula:C14 H15 N O2
SMILES:O(c1cc(ccc1OC)C)Cc2ncccc2
InChi:InChI=1S/C14H15NO2/c1-11-6-7-13(16-2)14(9-11)17-10-12-5-3-4-8-15-12/h3-9H,10H2,1-2H3
Definition date:2009-07-21
Last modified:2011-06-04
Identifier:2-[(2-methoxy-5-methylphenoxy)methyl]pyridine

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