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FBG
FBG
Name:6-fluoro-4H-1,3-benzodioxine-8-carboxylic acid
Formula:C9 H7 F O4
SMILES:O=C(O)c2cc(F)cc1c2OCOC1
InChi:InChI=1S/C9H7FO4/c10-6-1-5-3-13-4-14-8(5)7(2-6)9(11)12/h1-2H,3-4H2,(H,11,12)
Definition date:2012-03-28
Last modified:2013-01-25
Release date:2013-01-25
Identifier:6-fluoro-4H-1,3-benzodioxine-8-carboxylic acid
FMQ
FMQ
Name:[1-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]methanol
Formula:C11 H11 F N2 O
SMILES:Fc1ccc(cc1)n2ncc(c2C)CO
InChi:InChI=1S/C11H11FN2O/c1-8-9(7-15)6-13-14(8)11-4-2-10(12)3-5-11/h2-6,15H,7H2,1H3
Definition date:2012-03-28
Last modified:2013-01-25
Release date:2013-01-25
Identifier:[1-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]methanol
DBJ
DBJ
Name:2,3-dihydro-1,4-benzodioxin-5-ylmethanol
Formula:C9 H10 O3
SMILES:O1c2c(OCC1)cccc2CO
InChi:InChI=1S/C9H10O3/c10-6-7-2-1-3-8-9(7)12-5-4-11-8/h1-3,10H,4-6H2
Definition date:2012-04-11
Last modified:2013-01-25
Release date:2013-01-25
Identifier:2,3-dihydro-1,4-benzodioxin-5-ylmethanol
ZM3
ZM3
Name:MYCINAMICIN III
Formula:C36 H59 N O11
SMILES:O=C3C=CC=CC(COC1OC(C(O)C(O)C1OC)C)C(OC(=O)C=CC(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)CC3C)CC
InChi:InChI=1S/C36H59NO11/c1-10-28-25(19-44-36-34(43-9)32(42)30(40)24(6)46-36)13-11-12-14-27(38)21(3)17-22(4)33(20(2)15-16-29(39)47-28)48-35-31(41)26(37(7)8)18-23(5)45-35/h11-16,20-26,28,30-36,40-42H,10,17-19H2,1-9H3/b13-11+,14-12+,16-15+/t20-,21+,22-,23+,24+,25+,26-,28+,30+,31+,32+,33+,34+,35-,36+/m0/s1
Definition date:2011-01-19
Last modified:2013-01-18
Identifier:[(2R,3R,4E,6E,9R,11S,12S,13S,14E)-2-ethyl-9,11,13-trimethyl-8,16-dioxo-12-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}oxacyclohexadeca-4,6,14-trien-3-yl]methyl 6-deoxy-2-O-methyl-beta-D-allopyranoside
VPF
VPF
Name:N-(3-carboxypropanoyl)-L-valyl-N-[(1S)-2-phenyl-1-phosphonoethyl]-L-prolinamide
Formula:C22 H32 N3 O8 P
SMILES:O=C(NC(Cc1ccccc1)P(=O)(O)O)C2N(C(=O)C(NC(=O)CCC(=O)O)C(C)C)CCC2
InChi:InChI=1S/C22H32N3O8P/c1-14(2)20(23-17(26)10-11-19(27)28)22(30)25-12-6-9-16(25)21(29)24-18(34(31,32)33)13-15-7-4-3-5-8-15/h3-5,7-8,14,16,18,20H,6,9-13H2,1-2H3,(H,23,26)(H,24,29)(H,27,28)(H2,31,32,33)/t16-,18-,20-/m0/s1
Definition date:2012-02-10
Last modified:2013-01-18
Release date:2013-01-18
Identifier:N-(3-carboxypropanoyl)-L-valyl-N-[(1S)-2-phenyl-1-phosphonoethyl]-L-prolinamide
XPH
XPH
Name:[(1S)-1-amino-2-phenylethyl]phosphonic acid
Formula:C8 H12 N O3 P
SMILES:O=P(O)(O)C(N)Cc1ccccc1
InChi:InChI=1S/C8H12NO3P/c9-8(13(10,11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,9H2,(H2,10,11,12)/t8-/m0/s1
Definition date:2012-02-02
Last modified:2013-01-18
Release date:2013-01-18
Identifier:[(1S)-1-amino-2-phenylethyl]phosphonic acid
RRG
RRG
Name:(2S)-3-phenyl-2-{[2'-(propan-2-yl)biphenyl-4-yl]oxy}propanoic acid
Formula:C24 H24 O3
SMILES:O=C(O)C(Oc1ccc(cc1)c2ccccc2C(C)C)Cc3ccccc3
InChi:InChI=1S/C24H24O3/c1-17(2)21-10-6-7-11-22(21)19-12-14-20(15-13-19)27-23(24(25)26)16-18-8-4-3-5-9-18/h3-15,17,23H,16H2,1-2H3,(H,25,26)/t23-/m0/s1
Definition date:2012-03-23
Last modified:2013-01-18
Release date:2013-01-18
Identifier:(2S)-3-phenyl-2-{[2'-(propan-2-yl)biphenyl-4-yl]oxy}propanoic acid
RRH
RRH
Name:(2R)-3-phenyl-2-{[2'-(propan-2-yl)biphenyl-4-yl]oxy}propanoic acid
Formula:C24 H24 O3
SMILES:O=C(O)C(Oc1ccc(cc1)c2ccccc2C(C)C)Cc3ccccc3
InChi:InChI=1S/C24H24O3/c1-17(2)21-10-6-7-11-22(21)19-12-14-20(15-13-19)27-23(24(25)26)16-18-8-4-3-5-9-18/h3-15,17,23H,16H2,1-2H3,(H,25,26)/t23-/m1/s1
Definition date:2012-03-23
Last modified:2013-01-18
Release date:2013-01-18
Identifier:(2R)-3-phenyl-2-{[2'-(propan-2-yl)biphenyl-4-yl]oxy}propanoic acid
10D
10D
Name:(2E)-4-fluoro-3-methylbut-2-en-1-yl trihydrogen diphosphate
Formula:C5 H11 F O7 P2
SMILES:O=P(O)(O)OP(=O)(OCC=C(/C)CF)O
InChi:InChI=1S/C5H11FO7P2/c1-5(4-6)2-3-12-15(10,11)13-14(7,8)9/h2H,3-4H2,1H3,(H,10,11)(H2,7,8,9)/b5-2+
Definition date:2012-09-19
Last modified:2013-01-18
Release date:2013-01-18
Identifier:(2E)-4-fluoro-3-methylbut-2-en-1-yl trihydrogen diphosphate
L66
L66
Name:7-(5-hydroxy-2-methylphenyl)-8-(2-methoxyphenyl)-1-methyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione
Formula:C22 H19 N5 O4
SMILES:O=C2c1n4c(nc1N(C(=O)N2)C)n(c(c3cc(O)ccc3C)c4)c5ccccc5OC
InChi:InChI=1S/C22H19N5O4/c1-12-8-9-13(28)10-14(12)16-11-26-18-19(25(2)22(30)24-20(18)29)23-21(26)27(16)15-6-4-5-7-17(15)31-3/h4-11,28H,1-3H3,(H,24,29,30)
Definition date:2012-08-24
Last modified:2013-01-18
Release date:2013-01-18
Identifier:7-(5-hydroxy-2-methylphenyl)-8-(2-methoxyphenyl)-1-methyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione
L87
L87
Name:8-butyl-1-methyl-7-(2-methylphenyl)-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione
Formula:C19 H21 N5 O2
SMILES:O=C2c1n4c(nc1N(C(=O)N2)C)n(c(c3ccccc3C)c4)CCCC
InChi:InChI=1S/C19H21N5O2/c1-4-5-10-23-14(13-9-7-6-8-12(13)2)11-24-15-16(20-18(23)24)22(3)19(26)21-17(15)25/h6-9,11H,4-5,10H2,1-3H3,(H,21,25,26)
Definition date:2012-08-24
Last modified:2013-01-18
Release date:2013-01-18
Identifier:8-butyl-1-methyl-7-(2-methylphenyl)-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione
L90
L90
Name:8-butyl-1-methyl-7-(5-methyl-1H-indazol-4-yl)-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione
Formula:C20 H21 N7 O2
SMILES:O=C5c1c(nc4n1cc(c2c(ccc3c2cnn3)C)n4CCCC)N(C(=O)N5)C
InChi:InChI=1S/C20H21N7O2/c1-4-5-8-26-14(15-11(2)6-7-13-12(15)9-21-24-13)10-27-16-17(22-19(26)27)25(3)20(29)23-18(16)28/h6-7,9-10H,4-5,8H2,1-3H3,(H,21,24)(H,23,28,29)
Definition date:2012-08-24
Last modified:2013-01-18
Release date:2013-01-18
Identifier:8-butyl-1-methyl-7-(5-methyl-1H-indazol-4-yl)-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione
17W
17W
Name:2-[(2-phenoxyethyl)sulfanyl]-1H-benzimidazole
Formula:C15 H14 N2 O S
SMILES:n2c1ccccc1nc2SCCOc3ccccc3
InChi:InChI=1S/C15H14N2OS/c1-2-6-12(7-3-1)18-10-11-19-15-16-13-8-4-5-9-14(13)17-15/h1-9H,10-11H2,(H,16,17)
Definition date:2012-10-29
Last modified:2013-01-18
Release date:2013-01-18
Identifier:2-[(2-phenoxyethyl)sulfanyl]-1H-benzimidazole
1E4
1E4
Name:1-O-[3-(5-carboxypyridin-2-yl)-5-fluorophenyl]-6-O-[4-({[(5-carboxypyridin-2-yl)sulfanyl]acetyl}amino)-2-chloro-5-methoxyphenyl]-D-mannitol
Formula:C33 H31 Cl F N3 O12 S
SMILES:O=C(O)c1ccc(nc1)c4cc(OCC(O)C(O)C(O)C(O)COc2c(Cl)cc(c(OC)c2)NC(=O)CSc3ncc(cc3)C(=O)O)cc(F)c4
InChi:InChI=1S/C33H31ClFN3O12S/c1-48-27-10-26(21(34)9-23(27)38-28(41)15-51-29-5-3-17(12-37-29)33(46)47)50-14-25(40)31(43)30(42)24(39)13-49-20-7-18(6-19(35)8-20)22-4-2-16(11-36-22)32(44)45/h2-12,24-25,30-31,39-40,42-43H,13-15H2,1H3,(H,38,41)(H,44,45)(H,46,47)/t24-,25-,30-,31-/m1/s1
Definition date:2012-12-18
Last modified:2013-01-18
Release date:2013-01-18
Identifier:1-O-[3-(5-carboxypyridin-2-yl)-5-fluorophenyl]-6-O-[4-({[(5-carboxypyridin-2-yl)sulfanyl]acetyl}amino)-2-chloro-5-methoxyphenyl]-D-mannitol
1E5
1E5
Name:6-[3-(carboxymethoxy)-5-fluorophenyl]pyridine-3-carboxylic acid
Formula:C14 H10 F N O5
SMILES:O=C(O)COc2cc(c1ncc(cc1)C(=O)O)cc(F)c2
InChi:InChI=1S/C14H10FNO5/c15-10-3-9(4-11(5-10)21-7-13(17)18)12-2-1-8(6-16-12)14(19)20/h1-6H,7H2,(H,17,18)(H,19,20)
Definition date:2012-12-18
Last modified:2013-01-18
Release date:2013-01-18
Identifier:6-[3-(carboxymethoxy)-5-fluorophenyl]pyridine-3-carboxylic acid
1E6
1E6
Name:6-({2-[(5-chloro-4-{[(2S)-2,3-dihydroxypropyl]oxy}-2-methoxyphenyl)amino]-2-oxoethyl}sulfanyl)pyridine-3-carboxylic acid
Formula:C18 H19 Cl N2 O7 S
SMILES:Clc1cc(c(OC)cc1OCC(O)CO)NC(=O)CSc2ncc(cc2)C(=O)O
InChi:InChI=1S/C18H19ClN2O7S/c1-27-15-5-14(28-8-11(23)7-22)12(19)4-13(15)21-16(24)9-29-17-3-2-10(6-20-17)18(25)26/h2-6,11,22-23H,7-9H2,1H3,(H,21,24)(H,25,26)/t11-/m0/s1
Definition date:2012-12-18
Last modified:2013-01-18
Release date:2013-01-18
Identifier:6-({2-[(5-chloro-4-{[(2S)-2,3-dihydroxypropyl]oxy}-2-methoxyphenyl)amino]-2-oxoethyl}sulfanyl)pyridine-3-carboxylic acid
1E7
1E7
Name:6-({2-[(5-chloro-2-methoxyphenyl)amino]-2-oxoethyl}sulfanyl)pyridine-3-carboxylic acid
Formula:C15 H13 Cl N2 O4 S
SMILES:Clc1cc(c(OC)cc1)NC(=O)CSc2ncc(cc2)C(=O)O
InChi:InChI=1S/C15H13ClN2O4S/c1-22-12-4-3-10(16)6-11(12)18-13(19)8-23-14-5-2-9(7-17-14)15(20)21/h2-7H,8H2,1H3,(H,18,19)(H,20,21)
Definition date:2012-12-18
Last modified:2013-01-18
Release date:2013-01-18
Identifier:6-({2-[(5-chloro-2-methoxyphenyl)amino]-2-oxoethyl}sulfanyl)pyridine-3-carboxylic acid
1FK
1FK
Name:1-[7-amino-1-(pyrimidin-2-yl)indolizin-3-yl]ethanone
Formula:C14 H12 N4 O
SMILES:O=C(c1cc(c2cc(ccn12)N)c3ncccn3)C
InChi:InChI=1S/C14H12N4O/c1-9(19)12-8-11(14-16-4-2-5-17-14)13-7-10(15)3-6-18(12)13/h2-8H,15H2,1H3
Definition date:2013-01-16
Last modified:2013-01-18
Release date:2013-01-18
Identifier:1-[7-amino-1-(pyrimidin-2-yl)indolizin-3-yl]ethanone
5GW
5GW
Name:5-phenyluridine 5'-(trihydrogen diphosphate)
Formula:C15 H18 N2 O12 P2
SMILES:O=P(O)(O)OP(=O)(O)OCC3OC(N2C(=O)NC(=O)C(c1ccccc1)=C2)C(O)C3O
InChi:InChI=1S/C15H18N2O12P2/c18-11-10(7-27-31(25,26)29-30(22,23)24)28-14(12(11)19)17-6-9(13(20)16-15(17)21)8-4-2-1-3-5-8/h1-6,10-12,14,18-19H,7H2,(H,25,26)(H,16,20,21)(H2,22,23,24)/t10-,11-,12-,14-/m1/s1
Definition date:2012-01-04
Last modified:2013-01-18
Release date:2013-01-18
Identifier:5-phenyluridine 5'-(trihydrogen diphosphate)
3GW
3GW
Name:5-(5-formylthiophen-2-yl)uridine-5'(2-(acetylamino)-2-deoxy-alpha-D-galactosyl)-diphosphate
Formula:C22 H29 N3 O18 P2 S
SMILES:O=Cc4sc(C=1C(=O)NC(=O)N(C=1)C3OC(COP(=O)(O)OP(=O)(OC2OC(CO)C(O)C(O)C2NC(=O)C)O)C(O)C3O)cc4
InChi:InChI=1S/C22H29N3O18P2S/c1-8(28)23-14-17(31)15(29)11(6-27)41-21(14)42-45(37,38)43-44(35,36)39-7-12-16(30)18(32)20(40-12)25-4-10(19(33)24-22(25)34)13-3-2-9(5-26)46-13/h2-5,11-12,14-18,20-21,27,29-32H,6-7H2,1H3,(H,23,28)(H,35,36)(H,37,38)(H,24,33,34)/t11-,12-,14-,15+,16-,17-,18-,20-,21-/m1/s1
Definition date:2012-01-13
Last modified:2013-01-18
Release date:2013-01-18
Identifier:(2R,3R,4R,5R,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl {(2R,3S,4R,5R)-5-[5-(5-formylthiophen-2-yl)-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl]-3,4-dihydroxytetrahydrofuran-2-yl}methyl dihydrogen diphosphate (non-preferred name)
6P3
6P3
Name:6-phenylpyridine-3-carboxylic acid
Formula:C12 H9 N O2
SMILES:O=C(O)c2cnc(c1ccccc1)cc2
InChi:InChI=1S/C12H9NO2/c14-12(15)10-6-7-11(13-8-10)9-4-2-1-3-5-9/h1-8H,(H,14,15)
Definition date:2012-12-18
Last modified:2013-01-18
Release date:2013-01-18
Identifier:6-phenylpyridine-3-carboxylic acid
6RG
6RG
Name:2-phenyl-N~4~-(2-phenylethyl)quinazoline-4,7-diamine
Formula:C22 H20 N4
SMILES:n2c1c(ccc(c1)N)c(nc2c3ccccc3)NCCc4ccccc4
InChi:InChI=1S/C22H20N4/c23-18-11-12-19-20(15-18)25-21(17-9-5-2-6-10-17)26-22(19)24-14-13-16-7-3-1-4-8-16/h1-12,15H,13-14,23H2,(H,24,25,26)
Definition date:2012-02-08
Last modified:2013-01-18
Release date:2013-01-18
Identifier:2-phenyl-N~4~-(2-phenylethyl)quinazoline-4,7-diamine
2GW
2GW
Name:5-phenyl-uridine-5'-alpha-d-galactosyl-diphosphate
Formula:C21 H28 N2 O17 P2
SMILES:O=C2C(c1ccccc1)=CN(C(=O)N2)C3OC(C(O)C3O)COP(=O)(OP(=O)(OC4OC(C(O)C(O)C4O)CO)O)O
InChi:InChI=1S/C21H28N2O17P2/c24-7-11-13(25)15(27)17(29)20(38-11)39-42(34,35)40-41(32,33)36-8-12-14(26)16(28)19(37-12)23-6-10(18(30)22-21(23)31)9-4-2-1-3-5-9/h1-6,11-17,19-20,24-29H,7-8H2,(H,32,33)(H,34,35)(H,22,30,31)/t11-,12-,13+,14-,15+,16-,17-,19-,20-/m1/s1
Definition date:2012-01-04
Last modified:2013-01-18
Release date:2013-01-18
Identifier:[(2R,3S,4R,5R)-5-(2,4-dioxo-5-phenyl-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl dihydrogen diphosphate (non-preferred name)
HLN
HLN
Name:hexyl(naphthalen-2-yloxy)phosphinic acid
Formula:C16 H21 O3 P
SMILES:O=P(O)(Oc2ccc1c(cccc1)c2)CCCCCC
InChi:InChI=1S/C16H21O3P/c1-2-3-4-7-12-20(17,18)19-16-11-10-14-8-5-6-9-15(14)13-16/h5-6,8-11,13H,2-4,7,12H2,1H3,(H,17,18)
Definition date:2012-03-14
Last modified:2013-01-18
Release date:2013-01-18
Identifier:naphthalen-2-yl hydrogen (R)-hexylphosphonate
4GW
4GW
Name:5-(5-formylthiophen-2-yl)uridine 5'-(trihydrogen diphosphate)
Formula:C14 H16 N2 O13 P2 S
SMILES:O=Cc3sc(C=1C(=O)NC(=O)N(C=1)C2OC(COP(=O)(O)OP(=O)(O)O)C(O)C2O)cc3
InChi:InChI=1S/C14H16N2O13P2S/c17-4-6-1-2-9(32-6)7-3-16(14(21)15-12(7)20)13-11(19)10(18)8(28-13)5-27-31(25,26)29-30(22,23)24/h1-4,8,10-11,13,18-19H,5H2,(H,25,26)(H,15,20,21)(H2,22,23,24)/t8-,10-,11-,13-/m1/s1
Definition date:2012-01-13
Last modified:2013-01-18
Release date:2013-01-18
Identifier:5-(5-formylthiophen-2-yl)uridine 5'-(trihydrogen diphosphate)

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