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11W
11W
Name:(4R)-4-[(2E)-3-{4-[(E)-phenyldiazenyl]phenyl}prop-2-en-1-yl]-L-glutamic acid
Formula:C20 H21 N3 O4
SMILES:O=C(O)C(N)CC(C(=O)O)C/C=C/c2ccc(/N=N/c1ccccc1)cc2
InChi:InChI=1S/C20H21N3O4/c21-18(20(26)27)13-15(19(24)25)6-4-5-14-9-11-17(12-10-14)23-22-16-7-2-1-3-8-16/h1-5,7-12,15,18H,6,13,21H2,(H,24,25)(H,26,27)/b5-4+,23-22+/t15-,18+/m1/s1
Synonyms:trans-GluAzo
Definition date:2012-10-01
Last modified:2020-06-17
Release date:2013-09-25
Identifier:(4R)-4-[(2E)-3-{4-[(E)-phenyldiazenyl]phenyl}prop-2-en-1-yl]-L-glutamic acid
KV4
KV4
Name:5'-S-(4-{[(4'-chloro[1,1'-biphenyl]-4-yl)methyl]amino}butyl)-5'-thioadenosine
Formula:C27 H31 Cl N6 O3 S
SMILES:C1(OC(C(C1O)O)n3c2ncnc(c2nc3)N)CSCCCCNCc4ccc(cc4)c5ccc(cc5)Cl
InChi:InChI=1S/C27H31ClN6O3S/c28-20-9-7-19(8-10-20)18-5-3-17(4-6-18)13-30-11-1-2-12-38-14-21-23(35)24(36)27(37-21)34-16-33-22-25(29)31-15-32-26(22)34/h3-10,15-16,21,23-24,27,30,35-36H,1-2,11-14H2,(H2,29,31,32)/t21-,23-,24-,27-/m1/s1
Synonyms:SGC8158
Definition date:2019-01-18
Last modified:2020-06-17
Release date:2019-01-30
Identifier:5'-S-(4-{[(4'-chloro[1,1'-biphenyl]-4-yl)methyl]amino}butyl)-5'-thioadenosine
12J
12J
Name:2-iodo-N-[3-(1-methylethoxy)phenyl]benzamide
Formula:C16 H16 I N O2
SMILES:CC(C)Oc1cccc(NC(=O)c2ccccc2I)c1
InChi:InChI=1S/C16H16INO2/c1-11(2)20-13-7-5-6-12(10-13)18-16(19)14-8-3-4-9-15(14)17/h3-11H,1-2H3,(H,18,19)
Synonyms:2-Iodo-N-(3-isopropoxyphenyl)benzamide
Definition date:2010-02-19
Last modified:2020-06-17
Identifier:2-iodo-N-(3-propan-2-yloxyphenyl)benzamide
12Q
12Q
Name:1-METHYLQUINOLIN-2(1H)-ONE
Formula:C10 H9 N O
SMILES:O=C2C=Cc1c(cccc1)N2C
InChi:InChI=1S/C10H9NO/c1-11-9-5-3-2-4-8(9)6-7-10(11)12/h2-7H,1H3
Synonyms:1-METHYL-2-QUINOLONE
Definition date:2005-11-29
Last modified:2020-06-17
Identifier:1-methylquinolin-2(1H)-one
KWT
KWT
Name:(1S,6BR,9AS,11R,11BR)-9A,11B-DIMETHYL-1-[(METHYLOXY)METHYL]-3,6,9-TRIOXO-1,6,6B,7,8,9,9A,10,11,11B-DECAHYDRO-3H-FURO[4, 3,2-DE]INDENO[4,5-H][2]BENZOPYRAN-11-YL ACETATE
Formula:C23 H24 O8
SMILES:O=C3c2occ1C(=O)OC(C(c12)(C5=C3C4C(C(=O)CC4)(C)CC5OC(=O)C)C)COC
InChi:InChI=1S/C23H24O8/c1-10(24)30-13-7-22(2)12(5-6-14(22)25)16-18(13)23(3)15(9-28-4)31-21(27)11-8-29-20(17(11)23)19(16)26/h8,12-13,15H,5-7,9H2,1-4H3/t12-,13+,15+,22-,23-/m0/s1
Synonyms:[1S-(1A,6BA,9AB,11A,11BB)]-11-(ACETYLOXY)-1,6B,7,8,9A,10,11,11B-OCTAHYDRO-1-(METHOXYMETHLY) -9A,11B-DIMETHYL-3H-FURO[4,3,2-DE]INDENL[4,5-H]-2-BENZOPYRAN-3,6,9,TRIONE
Definition date:2000-09-11
Last modified:2020-06-17
Identifier:(1S,6bR,9aS,11R,11bR)-1-(methoxymethyl)-9a,11b-dimethyl-3,6,9-trioxo-1,6,6b,7,8,9,9a,10,11,11b-decahydro-3H-furo[4,3,2-de]indeno[4,5-h]isochromen-11-yl acetate
141
141
Name:Oxypurinol
Formula:C5 H4 N4 O2
SMILES:O=C1N=C2C(C(=O)N1)=CNN2
InChi:InChI=1S/C5H4N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11)
Synonyms:Alloxanthine
Definition date:2001-08-21
Last modified:2020-06-17
Identifier:1H-pyrazolo[3,4-d]pyrimidine-4,6(2H,5H)-dione
143
143
Name:S-2,3-DIHYDRO-5-GLYCIN-2-YL-ISOXAZOL-3-YL-CYSTEINE
Formula:C8 H13 N3 O5 S
SMILES:O=C(O)C(C=1ONC(SCC(N)C(=O)O)C=1)N
InChi:InChI=1S/C8H13N3O5S/c9-3(7(12)13)2-17-5-1-4(16-11-5)6(10)8(14)15/h1,3,5-6,11H,2,9-10H2,(H,12,13)(H,14,15)/t3-,5+,6-/m0/s1
Synonyms:2-AMINO-3-[5-(AMINO-CARBOXY-METHYL)-2,3-DIHYDRO-ISOXAZOL-3-YLSULFANYL]-PROPIONIC ACID
Definition date:2001-09-05
Last modified:2020-06-17
Identifier:S-{(3R)-5-[(S)-amino(carboxy)methyl]-2,3-dihydroisoxazol-3-yl}-L-cysteine
155
155
Name:6-[(Z)-AMINO(IMINO)METHYL]-N-(1-ISOPROPYL-3,4-DIHYDROISOQUINOLIN-7-YL)-2-NAPHTHAMIDE
Formula:C24 H24 N4 O
SMILES:O=C(c2cc1ccc(C(=[N@H])N)cc1cc2)Nc4ccc3c(C(=NCC3)C(C)C)c4
InChi:InChI=1S/C24H24N4O/c1-14(2)22-21-13-20(8-7-15(21)9-10-27-22)28-24(29)19-6-4-16-11-18(23(25)26)5-3-17(16)12-19/h3-8,11-14H,9-10H2,1-2H3,(H3,25,26)(H,28,29)
Synonyms:6-[N-(1-ISOPROPYL-3,4-DIHYDRO-7-ISOQUINOLINYL)CARBAMYL]-2-NAPHTHALENECARBOXAMIDINE
Definition date:2003-04-09
Last modified:2020-06-17
Identifier:6-carbamimidoyl-N-[1-(1-methylethyl)-3,4-dihydroisoquinolin-7-yl]naphthalene-2-carboxamide
157
157
Name:6-(2-HYDROXY-CYCLOPENTYL)-7-OXO-HEPTANAMIDINE
Formula:C12 H22 N2 O2
SMILES:O=CC(CCCCC(=[N@H])N)C1CCCC1O
InChi:InChI=1S/C12H22N2O2/c13-12(14)7-2-1-4-9(8-15)10-5-3-6-11(10)16/h8-11,16H,1-7H2,(H3,13,14)/t9-,10+,11-/m0/s1
Synonyms:GR157368
Definition date:1999-07-08
Last modified:2020-06-17
Identifier:(1E,6R)-6-[(1R,2S)-2-hydroxycyclopentyl]-7-oxoheptanimidamide
15M
15M
Name:(5Z)-7-{(1R,2R,3R,5S)-3,5-DIHYDROXY-2-[(1E,3S)-3-HYDROXY-5-PHENYLPENT-1-ENYL]CYCLOPENTYL}-N-ETHYLHEPT-5-ENAMIDE
Formula:C25 H37 N O4
SMILES:O=C(NCC)CCC/C=CCC2C(/C=C/C(O)CCc1ccccc1)C(O)CC2O
InChi:InChI=1S/C25H37NO4/c1-2-26-25(30)13-9-4-3-8-12-21-22(24(29)18-23(21)28)17-16-20(27)15-14-19-10-6-5-7-11-19/h3,5-8,10-11,16-17,20-24,27-29H,2,4,9,12-15,18H2,1H3,(H,26,30)/b8-3-,17-16+/t20-,21+,22+,23-,24+/m0/s1
Synonyms:BIMATOPROST
Definition date:2005-12-07
Last modified:2020-06-17
Identifier:(5Z)-7-{(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxy-5-phenylpent-1-en-1-yl]cyclopentyl}-N-ethylhept-5-enamide
15U
15U
Name:(2R,4R)-4-methyl-1-(N~2~-{[(3S)-3-methyl-1,2,3,4-tetrahydroquinolin-8-yl]sulfonyl}-L-arginyl)piperidine-2-carboxylic acid
Formula:C23 H36 N6 O5 S
SMILES:O=C(N1C(C(=O)O)CC(C)CC1)C(NS(=O)(=O)c3cccc2c3NCC(C)C2)CCCNC(=[N@H])N
InChi:InChI=1S/C23H36N6O5S/c1-14-8-10-29(18(12-14)22(31)32)21(30)17(6-4-9-26-23(24)25)28-35(33,34)19-7-3-5-16-11-15(2)13-27-20(16)19/h3,5,7,14-15,17-18,27-28H,4,6,8-13H2,1-2H3,(H,31,32)(H4,24,25,26)/t14-,15+,17+,18-/m1/s1
Synonyms:S-argatroban
Definition date:2012-10-16
Last modified:2020-06-17
Release date:2013-03-13
Identifier:(2R,4R)-4-methyl-1-(N~2~-{[(3S)-3-methyl-1,2,3,4-tetrahydroquinolin-8-yl]sulfonyl}-L-arginyl)piperidine-2-carboxylic acid
166
166
Name:6-CARBAMIMIDOYL-2-[2-HYDROXY-6-(4-HYDROXY-PHENYL)-INDAN-1-YL]-HEXANOIC ACID
Formula:C22 H26 N2 O4
SMILES:O=C(O)C(C2c1cc(ccc1CC2O)c3ccc(O)cc3)CCCCC(=[N@H])N
InChi:InChI=1S/C22H26N2O4/c23-20(24)4-2-1-3-17(22(27)28)21-18-11-14(5-6-15(18)12-19(21)26)13-7-9-16(25)10-8-13/h5-11,17,19,21,25-26H,1-4,12H2,(H3,23,24)(H,27,28)/t17-,19+,21+/m1/s1
Synonyms:GR166081
Definition date:1999-07-08
Last modified:2020-06-17
Identifier:(2R)-7-amino-2-[(1S,2S)-2-hydroxy-6-(4-hydroxyphenyl)-2,3-dihydro-1H-inden-1-yl]-7-iminoheptanoic acid
KZ9
KZ9
Name:(S)-4-(3-HYDROXYPHENYL)-2-THIOXO-1,2,3,4,7,8-HEXAHYDROQUINAZOLIN-5(6H)-ONE
Formula:C14 H14 N2 O2 S
SMILES:O=C3C1=C(NC(=S)NC1c2cccc(O)c2)CCC3
InChi:InChI=1S/C14H14N2O2S/c17-9-4-1-3-8(7-9)13-12-10(15-14(19)16-13)5-2-6-11(12)18/h1,3-4,7,13,17H,2,5-6H2,(H2,15,16,19)/t13-/m0/s1
Synonyms:(4S)-4-(3-hydroxyphenyl)-2-thioxo-2,3,4,6,7,8-hexahydroquinazolin-5(1H)-one
Definition date:2010-02-26
Last modified:2020-06-17
Identifier:(4S)-4-(3-hydroxyphenyl)-2-thioxo-2,3,4,6,7,8-hexahydroquinazolin-5(1H)-one
16D
16D
Name:HEXANE-1,6-DIAMINE
Formula:C6 H16 N2
SMILES:NCCCCCCN
InChi:InChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2
Synonyms:1,6-DIAMINOHEXANE
Definition date:2004-08-18
Last modified:2020-06-17
Identifier:hexane-1,6-diamine
GT0
GT0
Name:5-(hydroxymethyl)-4-(methoxymethyl)-2-methylpyridin-3-ol
Formula:C9 H13 N O3
SMILES:Oc1c(c(cnc1C)CO)COC
InChi:InChI=1S/C9H13NO3/c1-6-9(12)8(5-13-2)7(4-11)3-10-6/h3,11-12H,4-5H2,1-2H3
Synonyms:ginkgotoxin
Definition date:2012-04-13
Last modified:2020-06-17
Identifier:5-(hydroxymethyl)-4-(methoxymethyl)-2-methylpyridin-3-ol
16S
16S
Name:2-(3,4-dihydroxyphenyl)-4H-chromen-4-one
Formula:C15 H10 O4
SMILES:O=C1c3c(OC(=C1)c2ccc(O)c(O)c2)cccc3
InChi:InChI=1S/C15H10O4/c16-11-6-5-9(7-13(11)18)15-8-12(17)10-3-1-2-4-14(10)19-15/h1-8,16,18H
Synonyms:3',4'-Dihydroxyflavone
Definition date:2012-10-22
Last modified:2020-06-17
Release date:2012-10-26
Identifier:2-(3,4-dihydroxyphenyl)-4H-chromen-4-one
GTF
GTF
Name:2'-deoxy-2',2'-difluorocytidine 5'-(tetrahydrogen triphosphate)
Formula:C9 H14 F2 N3 O13 P3
SMILES:FC2(F)C(N1C(=O)N=C(N)C=C1)OC(C2O)COP(OP(O)(=O)OP(O)(O)=O)(O)=O
InChi:InChI=1S/C9H14F2N3O13P3/c10-9(11)6(15)4(25-7(9)14-2-1-5(12)13-8(14)16)3-24-29(20,21)27-30(22,23)26-28(17,18)19/h1-2,4,6-7,15H,3H2,(H,20,21)(H,22,23)(H2,12,13,16)(H2,17,18,19)/t4-,6-,7-/m1/s1
Synonyms:Gemcitabine-TRIPHOSPHATE
Definition date:2010-04-12
Last modified:2020-06-17
Identifier:2'-deoxy-2',2'-difluorocytidine 5'-(tetrahydrogen triphosphate)
GTG
GTG
Name:7-METHYL-GUANOSINE-5'-TRIPHOSPHATE-5'-GUANOSINE
Formula:C21 H30 N10 O18 P3
SMILES:O=C1NC(=Nc2c1[n+](cn2C3OC(C(O)C3O)COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c5N=C(N)NC4=O)C(O)C6O)C)N
InChi:InChI=1S/C21H29N10O18P3/c1-29-5-31(15-9(29)17(37)28-21(23)26-15)19-13(35)11(33)7(47-19)3-45-51(40,41)49-52(42,43)48-50(38,39)44-2-6-10(32)12(34)18(46-6)30-4-24-8-14(30)25-20(22)27-16(8)36/h4-7,10-13,18-19,32-35H,2-3H2,1H3,(H8-,22,23,25,26,27,28,36,37,38,39,40,41,42,43)/p+1/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1
Synonyms:MRNA CAP ANALOG N7-METHYL GPPPG
Definition date:2002-11-04
Last modified:2020-06-17
Identifier:2-amino-9-[(2R,3R,4S,5R)-5-({[(R)-{[{[(R)-{[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxytetrahydrofuran-2-yl]-7-methyl-6-oxo-6,9-dihydro-1H-purin-7-ium (non-preferred name)
GTY
GTY
Name:L-GAMMA-GLUTAMYL-S-OCTYL-D-CYSTEINYLGLYCINE
Formula:C18 H33 N3 O6 S
SMILES:O=C(O)C(N)CCC(=O)NC(C(=O)NCC(=O)O)CSCCCCCCCC
InChi:InChI=1S/C18H33N3O6S/c1-2-3-4-5-6-7-10-28-12-14(17(25)20-11-16(23)24)21-15(22)9-8-13(19)18(26)27/h13-14H,2-12,19H2,1H3,(H,20,25)(H,21,22)(H,23,24)(H,26,27)/t13-,14-/m0/s1
Synonyms:S-OCTYLGLUTATHIONE
Definition date:2004-08-09
Last modified:2020-06-17
Identifier:L-gamma-glutamyl-S-octyl-L-cysteinylglycine
17E
17E
Name:5-methylcytosine
Formula:C5 H7 N3 O
SMILES:O=C1N=C(N)C(=CN1)C
InChi:InChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9)
Synonyms:4-amino-5-methylpyrimidin-2(1H)-one
Definition date:2013-03-18
Last modified:2020-06-17
Release date:2014-09-17
Identifier:4-amino-5-methylpyrimidin-2(1H)-one
17R
17R
Name:(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-{[3-(1H-1,2,4-triazol-1-yl)phenyl]sulfonyl}piperazine
Formula:C20 H19 F4 N5 O2 S
SMILES:FC(F)(F)c1cc(F)ccc1N2CC(N(CC2)S(=O)(=O)c4cccc(n3ncnc3)c4)C
InChi:InChI=1S/C20H19F4N5O2S/c1-14-11-27(19-6-5-15(21)9-18(19)20(22,23)24)7-8-29(14)32(30,31)17-4-2-3-16(10-17)28-13-25-12-26-28/h2-6,9-10,12-14H,7-8,11H2,1H3/t14-/m1/s1
Synonyms:(R)-1-(3-(1H-1,2,4-triazol-1-yl)phenylsulfonyl)-4-(4-fluoro-2-(trifluoromethyl)phenyl)-2-methylpiperazine
Definition date:2009-05-15
Last modified:2020-06-17
Identifier:(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-{[3-(1H-1,2,4-triazol-1-yl)phenyl]sulfonyl}piperazine
17Z
17Z
Name:2-methylnaphthalene-1,4-diol
Formula:C11 H10 O2
SMILES:Oc2c1ccccc1c(O)c(c2)C
InChi:InChI=1S/C11H10O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6,12-13H,1H3
Synonyms:Menadione, bound form
Definition date:2012-10-31
Last modified:2020-06-17
Release date:2013-03-06
Identifier:2-methylnaphthalene-1,4-diol
GUM
GUM
Name:4-METHYL-UMBELLIFERYL-N-ACETYL-CHITOBIOSE
Formula:C26 H34 N2 O13
SMILES:O=C(NC4C(O)C(O)C(OC4OC3C(OC(Oc1cc2OC(=O)C=C(c2cc1)C)C(NC(=O)C)C3O)CO)CO)C
InChi:InChI=1S/C26H34N2O13/c1-10-6-18(33)38-15-7-13(4-5-14(10)15)37-25-20(28-12(3)32)23(36)24(17(9-30)40-25)41-26-19(27-11(2)31)22(35)21(34)16(8-29)39-26/h4-7,16-17,19-26,29-30,34-36H,8-9H2,1-3H3,(H,27,31)(H,28,32)/t16-,17-,19-,20-,21-,22-,23-,24-,25-,26+/m1/s1
Synonyms:4-METHYLUMBELLIFERYL CHITOBIOSE
Definition date:1999-07-08
Last modified:2020-06-17
Identifier:4-methyl-2-oxo-2H-chromen-7-yl 2-(acetylamino)-4-O-[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]-2-deoxy-beta-D-glucopyranoside
18B
18B
Name:3-[2-[(Z)-[3-(2-carboxyethyl)-5-[(Z)-(3-ethenyl-4-methyl-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-pyrrol-2-ylidene]methy l]-5-[(Z)-(4-ethyl-3-methyl-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
Formula:C33 H36 N4 O6
SMILES:CCC1=C(C)C(NC1=O)=Cc2[nH]c(C=C3N=C(C=C4NC(=O)C(=C4C=C)C)C(=C3CCC(O)=O)C)c(CCC(O)=O)c2C
InChi:InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7,13-15,34H,1,8-12H2,2-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-,29-15-
Synonyms:181,182-dihydrobiliverdin
Definition date:2009-08-04
Last modified:2020-06-17
Identifier:3-[2-[(Z)-[3-(2-carboxyethyl)-5-[(Z)-(3-ethenyl-4-methyl-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-pyrrol-2-ylidene]methyl]-5-[(Z)-(4-ethyl-3-methyl-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
18J
18J
Name:N-{4-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]phenyl}ethanesulfonamide
Formula:C18 H21 N O3 S
SMILES:O=S(=O)(Nc1ccc(cc1)C=Cc2cc(c(O)c(c2)C)C)CC
InChi:InChI=1S/C18H21NO3S/c1-4-23(21,22)19-17-9-7-15(8-10-17)5-6-16-11-13(2)18(20)14(3)12-16/h5-12,19-20H,4H2,1-3H3/b6-5+
Synonyms:(E)-N-(4-(4-HYDROXY-3,5-DIMETHYLSTYRYL)ETHANESULFONAMIDE, bound form
Definition date:2012-11-01
Last modified:2020-06-17
Release date:2013-12-04
Identifier:N-{4-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]phenyl}ethanesulfonamide

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