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4KL
4KL
Name:Xanthuric acid
Formula:C10 H7 N O4
SMILES:Oc1cc(C(O)=O)nc2c1cccc2O
InChi:InChI=1S/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15)
Synonyms:Xanthurenate
Definition date:2015-03-31
Last modified:2020-06-17
Release date:2015-11-18
Identifier:4,8-dihydroxyquinoline-2-carboxylic acid
4LU
4LU
Name:1-deoxy-5-O-phosphono-1-(3,3,4,5-tetramethyl-9,11-dioxo-2,3,8,9,10,11-hexahydro-7H-quinolino[1,8-fg]pteridin-12-ium-7-y l)-D-ribitol
Formula:C22 H30 N4 O9 P
SMILES:c1c3c4c(c(c1C)C)C(C)(CC=[N+]4C2=C(NC(NC2=O)=O)N3CC(C(C(O)COP(O)(O)=O)O)O)C
InChi:InChI=1S/C22H29N4O9P/c1-10-7-12-16-15(11(10)2)22(3,4)5-6-25(16)17-19(23-21(31)24-20(17)30)26(12)8-13(27)18(29)14(28)9-35-36(32,33)34/h6-7,13-14,18,27-29H,5,8-9H2,1-4H3,(H3-,23,24,30,31,32,33,34)/p+1/t13-,14+,18-/m0/s1
Synonyms:prenylated-FMN iminium form
Definition date:2015-04-14
Last modified:2020-06-17
Release date:2015-06-17
Identifier:1-deoxy-5-O-phosphono-1-(3,3,4,5-tetramethyl-9,11-dioxo-2,3,8,9,10,11-hexahydro-7H-quinolino[1,8-fg]pteridin-12-ium-7-yl)-D-ribitol
4MJ
4MJ
Name:1-deoxy-5-O-phosphono-1-[(1S)-3,3,4,5-tetramethyl-9,11-dioxo-1-(phenylacetyl)-2,3,8,9,10,11-hexahydro-1H,7H-quinolino[1 ,8-fg]pteridin-7-yl]-D-ribitol
Formula:C30 H37 N4 O10 P
SMILES:c2c5N(C=1NC(NC(C=1N3c5c(c(c2C)C)C(C)(CC3C(=O)Cc4ccccc4)C)=O)=O)CC(C(C(COP(O)(O)=O)O)O)O
InChi:InChI=1S/C30H37N4O10P/c1-15-10-18-24-23(16(15)2)30(3,4)12-19(20(35)11-17-8-6-5-7-9-17)34(24)25-27(31-29(40)32-28(25)39)33(18)13-21(36)26(38)22(37)14-44-45(41,42)43/h5-10,19,21-22,26,36-38H,11-14H2,1-4H3,(H2,41,42,43)(H2,31,32,39,40)/t19-,21-,22+,26-/m0/s1
Synonyms:phenylpyruvate derived adduct to prenylated FMN cofactor
Definition date:2015-04-16
Last modified:2020-06-17
Release date:2015-06-17
Identifier:1-deoxy-5-O-phosphono-1-[(1S)-3,3,4,5-tetramethyl-9,11-dioxo-1-(phenylacetyl)-2,3,8,9,10,11-hexahydro-1H,7H-quinolino[1,8-fg]pteridin-7-yl]-D-ribitol
4O6
4O6
Name:(E)-2-(4-chlorophenyl)-N-{(3S)-1-[(2S)-1-(morpholin-4-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl}ethenesulfonamide
Formula:C19 H24 Cl N3 O5 S
SMILES:O=C(N1CCOCC1)C(N3C(=O)C(NS(=O)(=O)C=Cc2ccc(Cl)cc2)CC3)C
InChi:InChI=1S/C19H24ClN3O5S/c1-14(18(24)22-9-11-28-12-10-22)23-8-6-17(19(23)25)21-29(26,27)13-7-15-2-4-16(20)5-3-15/h2-5,7,13-14,17,21H,6,8-12H2,1H3/b13-7+/t14-,17-/m0/s1
Synonyms:GTC000406
Definition date:2015-02-13
Last modified:2020-06-17
Release date:2015-09-30
Identifier:(E)-2-(4-chlorophenyl)-N-{(3S)-1-[(2S)-1-(morpholin-4-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl}ethenesulfonamide
NF
NF
Name:N,N'-(3,7-DIAZANONYLENE)-BIS-NAPHTHALIMIDE
Formula:C31 H30 N4 O4
SMILES:O=C3c1c2c(ccc1)cccc2C(=O)N3CC[NH2+]CCC[NH2+]CCN6C(=O)c5cccc4cccc(c45)C6=O
InChi:InChI=1S/C31H28N4O4/c36-28-22-10-1-6-20-7-2-11-23(26(20)22)29(37)34(28)18-16-32-14-5-15-33-17-19-35-30(38)24-12-3-8-21-9-4-13-25(27(21)24)31(35)39/h1-4,6-13,32-33H,5,14-19H2/p+2
Synonyms:LU-79553
Definition date:1999-09-02
Last modified:2020-06-17
Identifier:N,N'-bis[2-(1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)ethyl]propane-1,3-diaminium
NFF
NFF
Name:(2R,4S)-2-[(1R)-1-{[(2-ethoxynaphthalen-1-yl)carbonyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
Formula:C21 H24 N2 O5 S
SMILES:O=C(NC(C=O)C1SC(C(N1)C(=O)O)(C)C)c3c2ccccc2ccc3OCC
InChi:InChI=1S/C21H24N2O5S/c1-4-28-15-10-9-12-7-5-6-8-13(12)16(15)18(25)22-14(11-24)19-23-17(20(26)27)21(2,3)29-19/h5-11,14,17,19,23H,4H2,1-3H3,(H,22,25)(H,26,27)/t14-,17+,19-/m1/s1
Synonyms:Nafcillin, bound form
Definition date:2010-06-28
Last modified:2020-06-17
Identifier:(2R,4S)-2-[(1R)-1-{[(2-ethoxynaphthalen-1-yl)carbonyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
4OP
4OP
Name:(2S,4S)-2-carboxy-4-hydroxy-1,1-dimethylpyrrolidinium
Formula:C7 H14 N O3
SMILES:O=C(O)C1[N+](C)(C)CC(O)C1
InChi:InChI=1S/C7H13NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/p+1/t5-,6-/m1/s1
Synonyms:CIS-4OH-D-PROLINE BETAINE
Definition date:2013-01-30
Last modified:2020-06-17
Release date:2013-02-08
Identifier:(2R,4R)-2-carboxy-4-hydroxy-1,1-dimethylpyrrolidinium
NFX
NFX
Name:7-[(3R)-3-aminopyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
Formula:C17 H17 Cl F N3 O3
SMILES:Fc2c(c(Cl)c1N(C=C(C(=O)O)C(=O)c1c2)C3CC3)N4CCC(N)C4
InChi:InChI=1S/C17H17ClFN3O3/c18-13-14-10(5-12(19)15(13)21-4-3-8(20)6-21)16(23)11(17(24)25)7-22(14)9-1-2-9/h5,7-9H,1-4,6,20H2,(H,24,25)/t8-/m1/s1
Synonyms:Clinafloxacin
Definition date:2009-01-06
Last modified:2020-06-17
Identifier:7-[(3R)-3-aminopyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
4PT
4PT
Name:(2R)-3-{[(S)-{[(2S,3R,5S,6S)-2,6-DIHYDROXY-3,4,5-TRIS(PHOSPHONOOXY)CYCLOHEXYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-2-(1-HYDROXY BUTOXY)PROPYL BUTYRATE
Formula:C17 H36 O22 P4
SMILES:O=P(OC1C(OP(=O)(O)O)C(O)C(OP(=O)(O)OCC(OC(O)CCC)COC(=O)CCC)C(O)C1OP(=O)(O)O)(O)O
InChi:InChI=1S/C17H36O22P4/c1-3-5-10(18)33-7-9(35-11(19)6-4-2)8-34-43(31,32)39-14-12(20)15(36-40(22,23)24)17(38-42(28,29)30)16(13(14)21)37-41(25,26)27/h9,11-17,19-21H,3-8H2,1-2H3,(H,31,32)(H2,22,23,24)(H2,25,26,27)(H2,28,29,30)/t9-,11?,12+,13+,14-,15+,16-,17-/m1/s1
Synonyms:DIC4-PHOSPHATIDYLINOSITOL(3,4,5)TRISPHOSPHATE
Definition date:2004-06-21
Last modified:2020-06-17
Identifier:(2R)-3-{[(R)-{[(1S,2S,3R,4S,5S,6S)-2,6-dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxy}(hydroxy)phosphoryl]oxy}-2-(1-hydroxybutoxy)propyl butanoate
EIC
EIC
Name:LINOLEIC ACID
Formula:C18 H32 O2
SMILES:O=C(O)CCCCCCCC=C/CC=C/CCCCC
InChi:InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-
Synonyms:9,12-LINOLEIC ACID
Definition date:2001-04-20
Last modified:2020-06-17
Identifier:(9Z,12Z)-octadeca-9,12-dienoic acid
65A
65A
Name:4-(2-methoxyphenyl)-3,7,7-trimethyl-1,6,7,8-tetrahydro-5H-pyrazolo[3,4-b]quinolin-5-one
Formula:C20 H21 N3 O2
SMILES:c3(C)c2c(c1ccccc1OC)c4C(=O)CC(C)(Cc4nc2nn3)C
InChi:InChI=1S/C20H21N3O2/c1-11-16-17(12-7-5-6-8-15(12)25-4)18-13(21-19(16)23-22-11)9-20(2,3)10-14(18)24/h5-8H,9-10H2,1-4H3,(H,21,22,23)
Synonyms:BRD3937
Definition date:2016-01-26
Last modified:2020-06-17
Release date:2016-05-25
Identifier:4-(2-methoxyphenyl)-3,7,7-trimethyl-1,6,7,8-tetrahydro-5H-pyrazolo[3,4-b]quinolin-5-one
EP0
EP0
Name:N-[(3R)-4-ethoxy-3-hydroxy-4-oxobutanoyl]-L-isoleucyl-L-proline
Formula:C17 H28 N2 O7
SMILES:O=C(O)C1N(C(=O)C(NC(=O)CC(O)C(=O)OCC)C(C)CC)CCC1
InChi:InChI=1S/C17H28N2O7/c1-4-10(3)14(15(22)19-8-6-7-11(19)16(23)24)18-13(21)9-12(20)17(25)26-5-2/h10-12,14,20H,4-9H2,1-3H3,(H,18,21)(H,23,24)/t10-,11-,12+,14-/m0/s1
Synonyms:epoxy succinyl inhibitor
Definition date:2008-03-25
Last modified:2020-06-17
Identifier:N-[(3R)-4-ethoxy-3-hydroxy-4-oxobutanoyl]-L-isoleucyl-L-proline
66R
66R
Name:trans-Ned 19
Formula:C30 H31 F N4 O3
SMILES:c1cccc(c1N2CCN(CC2)Cc3c(OC)ccc(c3)C5c4nc6c(c4CC(N5)C(O)=O)cccc6)F
InChi:InChI=1S/C30H31FN4O3/c1-38-27-11-10-19(16-20(27)18-34-12-14-35(15-13-34)26-9-5-3-7-23(26)31)28-29-22(17-25(33-28)30(36)37)21-6-2-4-8-24(21)32-29/h2-11,16,25,28,32-33H,12-15,17-18H2,1H3,(H,36,37)/t25-,28+/m0/s1
Synonyms:(1R,3S)-1-(3-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxy lic acid
Definition date:2016-02-05
Last modified:2020-06-17
Release date:2016-03-09
Identifier:(1R,3S)-1-(3-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid
6A5
6A5
Name:Sa-(+)-(6-(aminomethyl)-5-(2,4-dichlorophenyl)-7-methylimidazo[1,2-a]pyrimidin-2-yl)(morpholino)methanone
Formula:C19 H19 Cl2 N5 O2
SMILES:O=C(c2nc3nc(c(c(c1ccc(Cl)cc1Cl)n3c2)CN)C)N4CCOCC4
InChi:InChI=1S/C19H19Cl2N5O2/c1-11-14(9-22)17(13-3-2-12(20)8-15(13)21)26-10-16(24-19(26)23-11)18(27)25-4-6-28-7-5-25/h2-3,8,10H,4-7,9,22H2,1H3
Synonyms:1-[5-(2,4-dichlorophenyl)-7-methyl-2-(morpholin-4-ylcarbonyl)imidazo[1,2-a]pyrimidin-6-yl]methanamine
Definition date:2010-06-28
Last modified:2020-06-17
Identifier:[6-(aminomethyl)-5-(2,4-dichlorophenyl)-7-methylimidazo[1,2-a]pyrimidin-2-yl](morpholin-4-yl)methanone
6AN
6AN
Name:6-[(1E)-CYCLOHEXA-2,4-DIEN-1-YLIDENEAMINO]NAPHTHALENE-2-SULFONATE
Formula:C16 H13 N O3 S
SMILES:O=S(=O)(O)c3ccc2cc(N=C1/C=CCC=C1)ccc2c3
InChi:InChI=1S/C16H13NO3S/c18-21(19,20)16-9-7-12-10-15(8-6-13(12)11-16)17-14-4-2-1-3-5-14/h2-11H,1H2,(H,18,19,20)
Synonyms:2-ANILINONAPHTHALENE-6-SULFONIC ACID
Definition date:2009-07-27
Last modified:2020-06-17
Identifier:6-(cyclohexa-2,5-dien-1-ylideneamino)naphthalene-2-sulfonic acid
LU2
LU2
Name:2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one
Formula:C15 H10 O6
SMILES:O=C1c3c(OC(=C1)c2ccc(O)c(O)c2)cc(O)cc3O
InChi:InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H
Synonyms:Luteolin
Definition date:2011-07-20
Last modified:2020-06-17
Identifier:2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one
LUI
LUI
Name:2-{[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenyl-1,2-dihydroisoquinolin-6-yl]oxy}acetamide
Formula:C22 H25 N3 O3
SMILES:O=C(N)COc3ccc1c(C(=C(N(C1=O)CC(C)C)CN)c2ccccc2)c3
InChi:InChI=1S/C22H25N3O3/c1-14(2)12-25-19(11-23)21(15-6-4-3-5-7-15)18-10-16(28-13-20(24)26)8-9-17(18)22(25)27/h3-10,14H,11-13,23H2,1-2H3,(H2,24,26)
Synonyms:TAK-285
Definition date:2010-09-02
Last modified:2020-06-17
Identifier:2-{[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenyl-1,2-dihydroisoquinolin-6-yl]oxy}acetamide
LY2
LY2
Name:2-MORPHOLIN-4-YL-7-PHENYL-4H-CHROMEN-4-ONE
Formula:C19 H17 N O3
SMILES:O=C1C=C(Oc2c1cccc2c3ccccc3)N4CCOCC4
InChi:InChI=1S/C19H17NO3/c21-17-13-18(20-9-11-22-12-10-20)23-19-15(7-4-8-16(17)19)14-5-2-1-3-6-14/h1-8,13H,9-12H2
Synonyms:2-(4-MORPHOLINYL)-8-PHENYL-4H-1-BENZOPYRAN-4-ONE
Definition date:2000-09-11
Last modified:2020-06-17
Identifier:2-morpholin-4-yl-8-phenyl-4H-chromen-4-one
LY5
LY5
Name:(3S,4aR,6S,8aR)-6-{[(2S)-2-carboxy-4,4-difluoropyrrolidin-1-yl]methyl}decahydroisoquinoline-3-carboxylic acid
Formula:C16 H24 F2 N2 O4
SMILES:FC1(CN(C(C1)C(O)=O)CC2CC3C(CC2)CNC(C(O)=O)C3)F
InChi:InChI=1S/C16H24F2N2O4/c17-16(18)5-13(15(23)24)20(8-16)7-9-1-2-10-6-19-12(14(21)22)4-11(10)3-9/h9-13,19H,1-8H2,(H,21,22)(H,23,24)/t9-,10-,11+,12-,13-/m0/s1
Synonyms:LY466195
Definition date:2007-09-11
Last modified:2020-06-17
Identifier:(3S,4aR,6S,8aR)-6-{[(2S)-2-carboxy-4,4-difluoropyrrolidin-1-yl]methyl}decahydroisoquinoline-3-carboxylic acid
LYD
LYD
Name:2-{4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDIN-5-YL)-ETHYL]-BENZOYLAMINO}-3-METHYL-BUTYRIC ACID
Formula:C20 H23 N5 O4
SMILES:O=C(O)C(NC(=O)c1ccc(cc1)CCc2cnc3N=C(NC(=O)c23)N)C(C)C
InChi:InChI=1S/C20H23N5O4/c1-10(2)15(19(28)29)23-17(26)12-6-3-11(4-7-12)5-8-13-9-22-16-14(13)18(27)25-20(21)24-16/h3-4,6-7,9-10,15H,5,8H2,1-2H3,(H,23,26)(H,28,29)(H4,21,22,24,25,27)/t15-/m0/s1
Synonyms:LY338529
Definition date:2001-09-05
Last modified:2020-06-17
Identifier:N-({4-[2-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]phenyl}carbonyl)-L-valine
5CY
5CY
Name:1-(3-hydroxypropyl)-2-{(1E,3E,5E)-5-[1-(3-hydroxypropyl)-3,3-dimethyl-1,3-dihydro-2H-indol-2-ylidene]penta-1,3-dien-1-y l}-3,3-dimethyl-3H-indolium
Formula:C31 H39 N2 O2
SMILES:OCCC[N+]=2c1ccccc1C(C=2C=CC=CC=C4N(c3ccccc3C4(C)C)CCCO)(C)C
InChi:InChI=1S/C31H39N2O2/c1-30(2)24-14-8-10-16-26(24)32(20-12-22-34)28(30)18-6-5-7-19-29-31(3,4)25-15-9-11-17-27(25)33(29)21-13-23-35/h5-11,14-19,34-35H,12-13,20-23H2,1-4H3/q+1
Synonyms:N,N'-(dipropyl)-tetramethylindodicarbocyanine
Definition date:2013-04-17
Last modified:2020-06-17
Identifier:1-(3-hydroxypropyl)-2-{(1E,3E,5E)-5-[1-(3-hydroxypropyl)-3,3-dimethyl-1,3-dihydro-2H-indol-2-ylidene]penta-1,3-dien-1-yl}-3,3-dimethyl-3H-indolium
5IQ
5IQ
Name:ISOQUINOLIN-5-AMINE
Formula:C9 H8 N2
SMILES:n2ccc1c(cccc1N)c2
InChi:InChI=1S/C9H8N2/c10-9-3-1-2-7-6-11-5-4-8(7)9/h1-6H,10H2
Synonyms:5-AMINOISOQUINOLINE
Definition date:2005-11-18
Last modified:2020-06-17
Identifier:isoquinolin-5-amine
5J6
5J6
Name:methyl 4-(2-bromo-4-fluorophenyl)-6-(morpholin-4-ylmethyl)-2-(1,3-thiazol-2-yl)pyrimidine-5-carboxylate
Formula:C20 H18 Br F N4 O3 S
SMILES:Fc1cc(Br)c(cc1)c3nc(c2sccn2)nc(c3C(OC)=O)CN4CCOCC4
InChi:InChI=1S/C20H18BrFN4O3S/c1-28-20(27)16-15(11-26-5-7-29-8-6-26)24-18(19-23-4-9-30-19)25-17(16)13-3-2-12(22)10-14(13)21/h2-4,9-10H,5-8,11H2,1H3
Synonyms:NVR10-001E2
Definition date:2015-09-29
Last modified:2020-06-17
Release date:2015-12-09
Identifier:methyl 4-(2-bromo-4-fluorophenyl)-6-(morpholin-4-ylmethyl)-2-(1,3-thiazol-2-yl)pyrimidine-5-carboxylate
DOQ
DOQ
Name:(2S,3S,4S)-2-CARBOXY-4-[(1Z,3E,5R)-5-CARBOXY-1-METHYL-1,3-HEXADIENYL]-3-PYRROLIDINEACETIC ACID
Formula:C15 H21 N O6
SMILES:O=C(O)C(/C=C/C=C(C1C(C(C(=O)O)NC1)CC(=O)O)C)C
InChi:InChI=1S/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h3-5,9-11,13,16H,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/b5-3+,8-4-/t9-,10+,11-,13+/m1/s1
Synonyms:(2S,3S,4S)-3-CARBOXYMETHYL-4-[(1Z,3E,5R)-5-CARBOXY-1-METHYL-HEXA-1,3-DIENYL]-PYRROLIDINE-2-CARBOXYLIC ACID
Definition date:2005-01-14
Last modified:2020-06-17
Identifier:(3S,4S)-3-(carboxymethyl)-4-[(1Z,3E,5R)-5-carboxy-1-methylhexa-1,3-dien-1-yl]-L-proline
DR1
DR1
Name:5-METHYL-5H-INDOLO[3,2-B]QUINOLINE
Formula:C16 H12 N2
SMILES:N2=C1C(C=CC=C1)=C4C2=Cc3ccccc3N4C
InChi:InChI=1S/C16H12N2/c1-18-15-9-5-2-6-11(15)10-14-16(18)12-7-3-4-8-13(12)17-14/h2-10H,1H3
Synonyms:CRYPTOLEPINE
Definition date:2001-11-02
Last modified:2020-06-17
Identifier:5-methyl-5H-indolo[3,2-b]quinoline

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