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Q86
Q86
Name:4-phenyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one
Formula:C12 H13 N3 O
SMILES:O=C(CCc1ccccc1)Cn2ncnc2
InChi:InChI=1S/C12H13N3O/c16-12(8-15-10-13-9-14-15)7-6-11-4-2-1-3-5-11/h1-5,9-10H,6-8H2
Synonyms:4-Phenyl-1-(1H-1,2,4-triazol-1-yl)-2-butanone
Definition date:2009-10-06
Last modified:2020-06-17
Identifier:4-phenyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one
Q88
Q88
Name:9H-purine-6,8-diamine
Formula:C5 H6 N6
SMILES:n1c(c2nc(N)nc2nc1)N
InChi:InChI=1S/C5H6N6/c6-3-2-4(9-1-8-3)11-5(7)10-2/h1H,(H5,6,7,8,9,10,11)
Synonyms:8-aminoadenine
Definition date:2010-04-21
Last modified:2020-06-17
Identifier:9H-purine-6,8-diamine
987
987
Name:N-[(3S)-1-{(2S)-1-[(3S)-3-aminopiperidin-1-yl]-1-oxopropan-2-yl}-2-oxopyrrolidin-3-yl]-6-chloronaphthalene-2-sulfonamid e
Formula:C22 H27 Cl N4 O4 S
SMILES:Clc2ccc1cc(ccc1c2)S(=O)(=O)NC4C(=O)N(C(C(=O)N3CCCC(N)C3)C)CC4
InChi:InChI=1S/C22H27ClN4O4S/c1-14(21(28)26-9-2-3-18(24)13-26)27-10-8-20(22(27)29)25-32(30,31)19-7-5-15-11-17(23)6-4-16(15)12-19/h4-7,11-12,14,18,20,25H,2-3,8-10,13,24H2,1H3/t14-,18-,20-/m0/s1
Synonyms:GTC000422
Definition date:2015-02-13
Last modified:2020-06-17
Release date:2015-09-30
Identifier:N-[(3S)-1-{(2S)-1-[(3S)-3-aminopiperidin-1-yl]-1-oxopropan-2-yl}-2-oxopyrrolidin-3-yl]-6-chloronaphthalene-2-sulfonamide
Q9C
Q9C
Name:N-{4-[(3-aminopropyl)amino]butyl}acetamide
Formula:C9 H21 N3 O
SMILES:O=C(NCCCCNCCCN)C
InChi:InChI=1S/C9H21N3O/c1-9(13)12-8-3-2-6-11-7-4-5-10/h11H,2-8,10H2,1H3,(H,12,13)
Synonyms:N8-acetylspermidine
Definition date:2011-02-16
Last modified:2020-06-17
Identifier:N-{4-[(3-aminopropyl)amino]butyl}acetamide
998
998
Name:N-METHYLALANYL-3-METHYLVALYL-N-(1,2,3,4-TETRAHYDRONAPHTHALEN-1-YL)PROLINAMIDE
Formula:C25 H38 N4 O3
SMILES:O=C(NC2c1ccccc1CCC2)C3N(C(=O)C(NC(=O)C(NC)C)C(C)(C)C)CCC3
InChi:InChI=1S/C25H38N4O3/c1-16(26-5)22(30)28-21(25(2,3)4)24(32)29-15-9-14-20(29)23(31)27-19-13-8-11-17-10-6-7-12-18(17)19/h6-7,10,12,16,19-21,26H,8-9,11,13-15H2,1-5H3,(H,27,31)(H,28,30)/t16-,19+,20-,21+/m0/s1
Synonyms:1-[3,3-DIMETHYL-2-(2-METHYLAMINO-PROPIONYLAMINO)-BUTYRYL]-PYRROLIDINE-2-CARBOXYLIC ACID(1,2,3,4-TETRAHYDRO-NAPHTHALEN-1-YL)-AMIDE
Definition date:2004-06-22
Last modified:2020-06-17
Identifier:N-methyl-L-alanyl-3-methyl-L-valyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-L-prolinamide
99M
99M
Name:1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-6-{[4-(morpholin-4-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo [3,4-d]pyrimidin-3-one
Formula:C26 H29 N7 O3
SMILES:c1(nc(ccc1)N2N(C(=O)c3c2nc(nc3)Nc4ccc(cc4)N5CCOCC5)CC=C)C(C)(O)C
InChi:InChI=1S/C26H29N7O3/c1-4-12-32-24(34)20-17-27-25(28-18-8-10-19(11-9-18)31-13-15-36-16-14-31)30-23(20)33(32)22-7-5-6-21(29-22)26(2,3)35/h4-11,17,35H,1,12-16H2,2-3H3,(H,27,28,30)
Synonyms:RAC-IV-050
Definition date:2017-04-11
Last modified:2020-06-17
Release date:2018-04-04
Identifier:1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-6-{[4-(morpholin-4-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one
99T
99T
Name:L-gamma-glutamyl-S-(2-carboxyethyl)-L-cysteinylglycine
Formula:C13 H21 N3 O8 S
SMILES:O=C(NC(C(=O)NCC(=O)O)CSCCC(=O)O)CCC(C(=O)O)N
InChi:InChI=1S/C13H21N3O8S/c14-7(13(23)24)1-2-9(17)16-8(6-25-4-3-10(18)19)12(22)15-5-11(20)21/h7-8H,1-6,14H2,(H,15,22)(H,16,17)(H,18,19)(H,20,21)(H,23,24)/t7-,8-/m0/s1
Synonyms:S-(propanoic acid)glutathione
Definition date:2013-01-03
Last modified:2020-06-17
Release date:2013-02-15
Identifier:L-gamma-glutamyl-S-(2-carboxyethyl)-L-cysteinylglycine
QAR
QAR
Name:1-(4-amino-6-methyl-1,3,5-triazin-2-yl)-N-(1H-pyrazol-3-yl)-1H-benzimidazol-2-amine
Formula:C14 H13 N9
SMILES:n1c(nc(nc1n2c4ccccc4nc2Nc3nncc3)N)C
InChi:InChI=1S/C14H13N9/c1-8-17-12(15)21-13(18-8)23-10-5-3-2-4-9(10)19-14(23)20-11-6-7-16-22-11/h2-7H,1H3,(H2,15,17,18,21)(H2,16,19,20,22)
Synonyms:1-(4-amino-6-methyl-1,3,5-triazin-2-yl)-N-(1H-pyrazol-3-yl)-1H-benzo[d]imidazol-2-amine
Definition date:2011-01-13
Last modified:2020-06-17
Identifier:1-(4-amino-6-methyl-1,3,5-triazin-2-yl)-N-(1H-pyrazol-3-yl)-1H-benzimidazol-2-amine
RHM
RHM
Name:DELTA-ALPHA-RH[2R,9R-DIAMINO-4,7-DIAZADECANE]9,10-PHENANTHRENEQUINONE DIIMINE
Formula:C22 H27 N6 Rh
SMILES:N3=C6c1ccccc1c2ccccc2C6=N[Rh+2]345NC(C)CNCCN5CC(N4)C
InChi:InChI=1S/C14H8N2.C8H19N4.Rh/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16
Synonyms:RH(ME2TRIEN)PHI
Definition date:1999-07-08
Last modified:2020-06-17
Identifier:[(2R,2'R)-N~1~,N~1~'-ethane-1,2-diyldipropane-1,2-diaminato(3-)-kappa~2~N,N'][phenanthrene-9,10-diiminato(2-)-kappa~2~N,N']rhodium(2+)
RHN
RHN
Name:4,5-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid
Formula:C15 H8 O6
SMILES:O=C(O)c3cc2C(=O)c1cccc(O)c1C(=O)c2c(O)c3
InChi:InChI=1S/C15H8O6/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17/h1-5,16-17H,(H,20,21)
Synonyms:Rhein
Definition date:2011-03-15
Last modified:2020-06-17
Identifier:4,5-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid
RHO
RHO
Name:TETRAMETHYLRHODAMINE-5-MALEIMIDE
Formula:C28 H25 N3 O5
SMILES:O=C1C=CC(=O)N1c5ccc(C=2c4c(OC=3C=2CC=C(N(C)C)C=3)cc(cc4)N(C)C)c(C(=O)O)c5
InChi:InChI=1S/C28H25N3O5/c1-29(2)16-5-9-20-23(14-16)36-24-15-17(30(3)4)6-10-21(24)27(20)19-8-7-18(13-22(19)28(34)35)31-25(32)11-12-26(31)33/h5-9,11-15H,10H2,1-4H3,(H,34,35)
Synonyms:TMR
Definition date:2001-05-23
Last modified:2020-06-17
Identifier:2-[3,6-bis(dimethylamino)-1H-xanthen-9-yl]-5-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)benzoic acid
RI5
RI5
Name:(1aR,2aR,3S,6R,6aS,8aS,8bR,9R)-2a-hydroxy-8b-methyl-9-(prop-1-en-2-yl)hexahydro-3,6-methano-1,5,7-trioxacyclopenta[ij]c yclopropa[a]azulene-4,8(3H)-dione
Formula:C15 H16 O6
SMILES:O=C3OC4C1OC(=O)C25OC5CC(O)(C12C)C3C4C(=C)/C
InChi:InChI=1S/C15H16O6/c1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h6-10,18H,1,4H2,2-3H3/t6-,7+,8-,9-,10-,13-,14-,15+/m1/s1
Synonyms:PICROTOXIN
Definition date:2011-04-15
Last modified:2020-06-17
Identifier:(1aR,2aR,3S,6R,6aS,8aS,8bR,9R)-2a-hydroxy-8b-methyl-9-(prop-1-en-2-yl)hexahydro-3,6-methano-1,5,7-trioxacyclopenta[ij]cyclopropa[a]azulene-4,8(3H)-dione
9AR
9AR
Name:9-HYDROXY ARISTOLOCHIC ACID
Formula:C17 H11 N O8
SMILES:[O-][N+](=O)c1cc4c(c2c1c(C(=O)O)cc3OCOc23)ccc(O)c4OC
InChi:InChI=1S/C17H11NO8/c1-24-15-8-4-10(18(22)23)13-9(17(20)21)5-12-16(26-6-25-12)14(13)7(8)2-3-11(15)19/h2-5,19H,6H2,1H3,(H,20,21)
Synonyms:9-HYDROXY-8-METHOXY-6-NITRO-PHENANTHROL[3,4-D][1,3]DIOXOLE-5-CARBOXYLIC ACID
Definition date:2000-10-06
Last modified:2020-06-17
Identifier:9-hydroxy-8-methoxy-6-nitrophenanthro[3,4-d][1,3]dioxole-5-carboxylic acid
9AT
9AT
Name:(2S,3R)-2-amino-3-hydroxy-butanamide
Formula:C4 H10 N2 O2
SMILES:C[CH](O)[CH](N)C(N)=O
InChi:InChI=1S/C4H10N2O2/c1-2(7)3(5)4(6)8/h2-3,7H,5H2,1H3,(H2,6,8)/t2-,3+/m1/s1
Synonyms:AMIDATED THREONINE
Definition date:2011-02-10
Last modified:2020-06-17
Identifier:(2S,3R)-2-amino-3-hydroxy-butanamide
9AZ
9AZ
Name:(2S)-2-[1-amino-8-(hydroxymethyl)-9-oxo-9,11-dihydroindolizino[1,2-b]quinolin-7-yl]-2-hydroxybutanoic acid
Formula:C20 H19 N3 O5
SMILES:O=C(O)C(O)(C=4C=C3c2nc1cccc(N)c1cc2CN3C(=O)C=4CO)CC
InChi:InChI=1S/C20H19N3O5/c1-2-20(28,19(26)27)13-7-16-17-10(8-23(16)18(25)12(13)9-24)6-11-14(21)4-3-5-15(11)22-17/h3-7,24,28H,2,8-9,21H2,1H3,(H,26,27)/t20-/m0/s1
Synonyms:9 Amino camptothecin, open form
Definition date:2013-07-03
Last modified:2020-06-17
Release date:2013-07-24
Identifier:(2S)-2-[1-amino-8-(hydroxymethyl)-9-oxo-9,11-dihydroindolizino[1,2-b]quinolin-7-yl]-2-hydroxybutanoic acid
RIO
RIO
Name:RIBOSTAMYCIN
Formula:C17 H34 N4 O10
SMILES:O(C2C(OC1OC(CN)C(O)C(O)C1N)C(N)CC(N)C2O)C3OC(C(O)C3O)CO
InChi:InChI=1S/C17H34N4O10/c18-2-6-10(24)12(26)8(21)16(28-6)30-14-5(20)1-4(19)9(23)15(14)31-17-13(27)11(25)7(3-22)29-17/h4-17,22-27H,1-3,18-21H2/t4-,5+,6-,7-,8-,9+,10-,11-,12-,13-,14-,15-,16-,17+/m1/s1
Synonyms:5-AMINO-2-AMINOMETHYL-6-[4,6-DIAMINO-2-(3,4-DIHYDROXY-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-2-YLOXY)-3-HYDROXY-CYCLOHEXYLOXY ]-TETRAHYDRO-PYRAN-3,4-DIOL
Definition date:2002-07-08
Last modified:2020-06-17
Identifier:(1R,2R,3S,4R,6S)-4,6-diamino-3-hydroxy-2-(beta-D-ribofuranosyloxy)cyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside
9B7
9B7
Name:3',3'-cdIMP
Formula:C20 H22 N8 O14 P2
SMILES:C5(C(C1C(COP(=O)(OC2C(COP(O1)(O)=O)OC(C2O)n4c3c(C(N=CN3)=O)nc4)O)O5)O)n7c6NC=NC(=O)c6nc7
InChi:InChI=1S/C20H22N8O14P2/c29-11-13-7(39-19(11)27-5-25-9-15(27)21-3-23-17(9)31)1-37-43(33,34)42-14-8(2-38-44(35,36)41-13)40-20(12(14)30)28-6-26-10-16(28)22-4-24-18(10)32/h3-8,11-14,19-20,29-30H,1-2H2,(H,33,34)(H,35,36)(H,21,23,31)(H,22,24,32)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1
Synonyms:(2R,3R,3aS,5R,7aR,9R,10R,10aS,12R,14aR)-3,5,10,12-tetrahydroxy-2,9-bis(6-oxo-3,6-dihydro-9H-purin-9-yl)octahydro-2H,5H, 7H,12H-5lambda~5~,12lambda~5~-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-5,12-dione
Definition date:2017-04-17
Last modified:2020-06-17
Release date:2017-09-27
Identifier:(2R,3R,3aS,5R,7aR,9R,10R,10aS,12R,14aR)-3,5,10,12-tetrahydroxy-2,9-bis(6-oxo-3,6-dihydro-9H-purin-9-yl)octahydro-2H,5H,7H,12H-5lambda~5~,12lambda~5~-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-5,12-dione
RIS
RIS
Name:1-HYDROXY-2-(3-PYRIDINYL)ETHYLIDENE BIS-PHOSPHONIC ACID
Formula:C7 H11 N O7 P2
SMILES:O=P(O)(O)C(O)(P(=O)(O)O)Cc1cccnc1
InChi:InChI=1S/C7H11NO7P2/c9-7(16(10,11)12,17(13,14)15)4-6-2-1-3-8-5-6/h1-3,5,9H,4H2,(H2,10,11,12)(H2,13,14,15)
Synonyms:Risedronate
Definition date:2003-12-17
Last modified:2020-06-17
Identifier:(1-hydroxy-2-pyridin-3-ylethane-1,1-diyl)bis(phosphonic acid)
RJ6
RJ6
Name:N-(3,5-dimethoxyphenyl)imidodicarbonimidic diamide
Formula:C10 H15 N5 O2
SMILES:O(c1cc(cc(OC)c1)NC(=[N@H])NC(=[N@H])N)C
InChi:InChI=1S/C10H15N5O2/c1-16-7-3-6(4-8(5-7)17-2)14-10(13)15-9(11)12/h3-5H,1-2H3,(H6,11,12,13,14,15)
Synonyms:{[(3,5-dimethoxyanilino)(imino)methyl]amino}methanimidamide
Definition date:2008-06-17
Last modified:2020-06-17
Identifier:N-(3,5-dimethoxyphenyl)imidodicarbonimidic diamide
RKD
RKD
Name:(2S)-2-(4-chlorophenyl)-2-hydroxy-2-[4-(1H-pyrazol-4-yl)phenyl]ethanaminium
Formula:C17 H17 Cl N3 O
SMILES:Clc1ccc(cc1)C(O)(c3ccc(c2cnnc2)cc3)C[NH3+]
InChi:InChI=1S/C17H16ClN3O/c18-16-7-5-15(6-8-16)17(22,11-19)14-3-1-12(2-4-14)13-9-20-21-10-13/h1-10,22H,11,19H2,(H,20,21)/p+1/t17-/m0/s1
Synonyms:(1S)-2-AMINO-1-(4-CHLOROPHENYL)-1-(4-(1H-PYRAZOL-4-YL)PHENYL)ETHAN-1-OL
Definition date:2012-06-12
Last modified:2020-06-17
Identifier:(2S)-2-(4-chlorophenyl)-2-hydroxy-2-[4-(1H-pyrazol-4-yl)phenyl]ethanaminium
RL2
RL2
Name:N-[3-CARBOXY-2-HYDROXY-PROPIONYL]-L-HOMOPHENYLALANYL-AMINO-2-METHYLBUTANE
Formula:C19 H28 N2 O5
SMILES:O=C(O)CC(O)C(=O)NC(C(=O)NCCC(C)C)CCc1ccccc1
InChi:InChI=1S/C19H28N2O5/c1-13(2)10-11-20-18(25)15(9-8-14-6-4-3-5-7-14)21-19(26)16(22)12-17(23)24/h3-7,13,15-16,22H,8-12H2,1-2H3,(H,20,25)(H,21,26)(H,23,24)/t15-,16-/m0/s1
Synonyms:WRR-112
Definition date:2000-05-03
Last modified:2020-06-17
Identifier:(3S)-3-hydroxy-4-({(2S)-1-[(3-methylbutyl)amino]-1-oxo-4-phenylbutan-2-yl}amino)-4-oxobutanoic acid
9E6
9E6
Name:5-chloro thiophene-3-carboxylic acid
Formula:C5 H3 Cl O2 S
SMILES:OC(=O)c1csc(Cl)c1
InChi:InChI=1S/C5H3ClO2S/c6-4-1-3(2-9-4)5(7)8/h1-2H,(H,7,8)
Synonyms:5-chloranylthiophene-3-carboxylic acid
Definition date:2018-03-21
Last modified:2020-06-17
Release date:2018-10-10
Identifier:5-chloranylthiophene-3-carboxylic acid
RLT
RLT
Name:N-(4-fluorobenzyl)-5-hydroxy-1-methyl-2-(1-methyl-1-{[(5-methyl-1,3,4-oxadiazol-2-yl)carbonyl]amino}ethyl)-6-oxo-1,6-di hydropyrimidine-4-carboxamide
Formula:C20 H21 F N6 O5
SMILES:CN1C(=O)C(=C(N=C1C(C)(C)NC(=O)c2oc(C)nn2)C(=O)NCc3ccc(F)cc3)O
InChi:InChI=1S/C20H21FN6O5/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11/h5-8,28H,9H2,1-4H3,(H,22,29)(H,24,30)
Synonyms:RALTEGRAVIR, MK0518
Definition date:2009-12-28
Last modified:2020-06-17
Identifier:N-[2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxo-pyrimidin-2-yl]propan-2-yl]-5-methyl-1,3,4-oxadiazole-2-carboxamide
9EP
9EP
Name:(2R)-5-[(acetyloxy)methyl]-2-{(1R)-2-oxo-1-[(thiophen-2-ylacetyl)amino]ethyl}-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
Formula:C16 H18 N2 O6 S2
SMILES:O=CC(NC(=O)Cc1sccc1)C2SCC(=C(N2)C(=O)O)COC(=O)C
InChi:InChI=1S/C16H18N2O6S2/c1-9(20)24-7-10-8-26-15(18-14(10)16(22)23)12(6-19)17-13(21)5-11-3-2-4-25-11/h2-4,6,12,15,18H,5,7-8H2,1H3,(H,17,21)(H,22,23)/t12-,15-/m1/s1
Synonyms:Cephalotin, bound form
Definition date:2010-06-28
Last modified:2020-06-17
Identifier:(2R)-5-[(acetyloxy)methyl]-2-{(1R)-2-oxo-1-[(thiophen-2-ylacetyl)amino]ethyl}-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
RMB
RMB
Name:N1-(5'-PHOSPHO-ALPHA-RIBOSYL)-5-METHYLBENZIMIDAZOLE
Formula:C13 H17 N2 O7 P
SMILES:O=P(O)(O)OCC3OC(n2cnc1cc(ccc12)C)C(O)C3O
InChi:InChI=1S/C13H17N2O7P/c1-7-2-3-9-8(4-7)14-6-15(9)13-12(17)11(16)10(22-13)5-21-23(18,19)20/h2-4,6,10-13,16-17H,5H2,1H3,(H2,18,19,20)/t10-,11-,12-,13+/m1/s1
Synonyms:MONO-[3,4-DIHYDROXY-5-(5-METHYL-BENZOIMIDAZOL-1-YL)-TETRAHYDOR-FURAN-2-YLMETHYL] ESTER
Definition date:2001-07-09
Last modified:2020-06-17
Identifier:5-methyl-1-(5-O-phosphono-alpha-D-ribofuranosyl)-1H-benzimidazole

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