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Y0N
Y0N
Name:2-[6-(4-acetylpiperazin-1-yl)-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide
Formula:C23 H23 Cl2 N5 O4
SMILES:O=C(C)N1CCN(CC1)c1cc2C(=O)N(CC(=O)NCc3ccc(Cl)c(Cl)c3)C(=O)Nc2cc1
InChi:InChI=1S/C23H23Cl2N5O4/c1-14(31)28-6-8-29(9-7-28)16-3-5-20-17(11-16)22(33)30(23(34)27-20)13-21(32)26-12-15-2-4-18(24)19(25)10-15/h2-5,10-11H,6-9,12-13H2,1H3,(H,26,32)(H,27,34)
Definition date:2023-06-09
Last modified:2024-12-13
Release date:2024-12-18
Identifier:2-[6-(4-acetylpiperazin-1-yl)-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide
YEL
YEL
Name:5-tert-butyl-2-chloro-4-{[(4S)-7-methyl-8-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-3-yl]methoxy}benzonitrile
Formula:C19 H21 Cl N4 O2
SMILES:CC(C)(C)c1cc(C#N)c(Cl)cc1OCc1ncc2C(=O)N(C)CCn21
InChi:InChI=1S/C19H21ClN4O2/c1-19(2,3)13-7-12(9-21)14(20)8-16(13)26-11-17-22-10-15-18(25)23(4)5-6-24(15)17/h7-8,10H,5-6,11H2,1-4H3
Definition date:2023-06-13
Last modified:2024-12-13
Release date:2024-12-18
Identifier:5-tert-butyl-2-chloro-4-{[(4S)-7-methyl-8-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-3-yl]methoxy}benzonitrile
O3T
O3T
Name:2-chloranyl-~{N}-[[1-[1-(4-chloranylphenoxy)-4,4-bis(fluoranyl)cyclohexyl]carbonylpiperidin-4-yl]methyl]ethanamide
Formula:C21 H26 Cl2 F2 N2 O3
SMILES:FC1(F)CCC(CC1)(Oc2ccc(Cl)cc2)C(=O)N3CCC(CC3)CNC(=O)CCl
InChi:InChI=1S/C21H26Cl2F2N2O3/c22-13-18(28)26-14-15-5-11-27(12-6-15)19(29)20(7-9-21(24,25)10-8-20)30-17-3-1-16(23)2-4-17/h1-4,15H,5-14H2,(H,26,28)
Definition date:2022-08-26
Last modified:2024-09-27
Release date:2023-09-20
Identifier:2-chloranyl-~{N}-[[1-[1-(4-chloranylphenoxy)-4,4-bis(fluoranyl)cyclohexyl]carbonylpiperidin-4-yl]methyl]ethanamide
ODC
ODC
Name:2-chloranyl-~{N}-[2-[1-[2-(4-chloranylphenoxy)-2-methyl-propanoyl]piperidin-4-yl]ethyl]ethanamide
Formula:C19 H26 Cl2 N2 O3
SMILES:CC(C)(Oc1ccc(Cl)cc1)C(=O)N2CCC(CCNC(=O)CCl)CC2
InChi:InChI=1S/C19H26Cl2N2O3/c1-19(2,26-16-5-3-15(21)4-6-16)18(25)23-11-8-14(9-12-23)7-10-22-17(24)13-20/h3-6,14H,7-13H2,1-2H3,(H,22,24)
Definition date:2022-09-05
Last modified:2024-09-27
Release date:2023-09-20
Identifier:2-chloranyl-~{N}-[2-[1-[2-(4-chloranylphenoxy)-2-methyl-propanoyl]piperidin-4-yl]ethyl]ethanamide
WCR
WCR
Name:[(2R,4Z)-2-(aminomethyl)-2-hydroxy-4-(4-hydroxybenzylidene)-5-oxoimidazolidin-1-yl]acetic acid
Formula:C13 H15 N3 O5
SMILES:O=C(O)CN1C(=O)/C(NC1(O)CN)=C/c2ccc(O)cc2
InChi:InChI=1S/C13H15N3O5/c14-7-13(21)15-10(12(20)16(13)6-11(18)19)5-8-1-3-9(17)4-2-8/h1-5,15,17,21H,6-7,14H2,(H,18,19)/b10-5-/t13-/m1/s1
Definition date:2011-07-18
Last modified:2024-09-27
Identifier:[(2R,4Z)-2-(aminomethyl)-2-hydroxy-4-(4-hydroxybenzylidene)-5-oxoimidazolidin-1-yl]acetic acid
MLE
MLE
Name:N-METHYLLEUCINE
Formula:C7 H15 N O2
SMILES:O=C(O)C(NC)CC(C)C
InChi:InChI=1S/C7H15NO2/c1-5(2)4-6(8-3)7(9)10/h5-6,8H,4H2,1-3H3,(H,9,10)/t6-/m0/s1
Definition date:1999-07-08
Last modified:2024-09-27
Identifier:N-methyl-L-leucine
HVV
HVV
Name:(4S,5R)-4,5-dihydroxy-5-[(3E,6E)-octa-3,6-dien-1-yl]pyrrolidin-2-one
Formula:C12 H19 N O3
SMILES:CC=CCC=[C@H]CCC1(NC(=O)CC1O)O
InChi:InChI=1S/C12H19NO3/c1-2-3-4-5-6-7-8-12(16)10(14)9-11(15)13-12/h2-3,5-6,10,14,16H,4,7-9H2,1H3,(H,13,15)/b3-2+,6-5+/t10-,12+/m0/s1
Synonyms:cerulenin, bound form
Definition date:2018-07-26
Last modified:2024-09-27
Release date:2019-07-31
Identifier:(4S,5R)-4,5-dihydroxy-5-[(3E,6E)-octa-3,6-dien-1-yl]pyrrolidin-2-one
0EH
0EH
Name:(2R)-2-amino-2-methylnonanoic acid
Formula:C10 H21 N O2
SMILES:O=C(O)C(N)(CCCCCCC)C
InChi:InChI=1S/C10H21NO2/c1-3-4-5-6-7-8-10(2,11)9(12)13/h3-8,11H2,1-2H3,(H,12,13)/t10-/m1/s1
Definition date:2011-12-26
Last modified:2024-09-27
Identifier:(2R)-2-amino-2-methylnonanoic acid
A1AHO
A1AHO
Name:(1S,2R,4S)-N-(cyclopropylmethyl)-5,6-bis(4-hydroxyphenyl)-N-(4-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
Formula:C29 H29 N O6 S
SMILES:O=S(=O)(C1CC2OC1C(=C2c1ccc(O)cc1)c1ccc(O)cc1)N(CC1CC1)c1ccc(OC)cc1
InChi:InChI=1S/C29H29NO6S/c1-35-24-14-8-21(9-15-24)30(17-18-2-3-18)37(33,34)26-16-25-27(19-4-10-22(31)11-5-19)28(29(26)36-25)20-6-12-23(32)13-7-20/h4-15,18,25-26,29,31-32H,2-3,16-17H2,1H3/t25-,26+,29+/m0/s1
Definition date:2024-03-08
Last modified:2024-06-07
Release date:2024-06-12
Identifier:(1S,2R,4S)-N-(cyclopropylmethyl)-5,6-bis(4-hydroxyphenyl)-N-(4-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
5AI
5AI
Name:alpha-D-glucopyranosyl 1,3,4-trisphosphate
Formula:C6 H15 O15 P3
SMILES:OC[CH]1O[CH](O[P](O)(O)=O)[CH](O)[CH](O[P](O)(O)=O)[CH]1O[P](O)(O)=O
InChi:InChI=1S/C6H15O15P3/c7-1-2-4(19-22(9,10)11)5(20-23(12,13)14)3(8)6(18-2)21-24(15,16)17/h2-8H,1H2,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)/t2-,3-,4-,5-,6-/m1/s1
Synonyms:[(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-5-oxidanyl-3,6-diphosphonooxy-oxan-4-yl] dihydrogen phosphate
Definition date:2023-07-12
Last modified:2024-02-23
Release date:2024-02-28
Identifier:[(2~{R},3~{R},4~{R},5~{R},6~{R})-2-(hydroxymethyl)-5-oxidanyl-3,6-diphosphonooxy-oxan-4-yl] dihydrogen phosphate
6II
6II
Name:beta-D-glucopyranosyl 1,3,4-trisphosphate
Formula:C6 H15 O15 P3
SMILES:OC[CH]1O[CH](O[P](O)(O)=O)[CH](O)[CH](O[P](O)(O)=O)[CH]1O[P](O)(O)=O
InChi:InChI=1S/C6H15O15P3/c7-1-2-4(19-22(9,10)11)5(20-23(12,13)14)3(8)6(18-2)21-24(15,16)17/h2-8H,1H2,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)/t2-,3-,4-,5-,6+/m1/s1
Synonyms:[(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-5-oxidanyl-3,6-diphosphonooxy-oxan-4-yl] dihydrogen phosphate
Definition date:2023-07-12
Last modified:2024-02-23
Release date:2024-02-28
Identifier:[(2~{R},3~{R},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-5-oxidanyl-3,6-diphosphonooxy-oxan-4-yl] dihydrogen phosphate
MHX
MHX
Name:Binuclear [FeFe], di(thiomethyl)amine, carbon monoxide, cyanide cluster (-CO form)
Formula:C8 H5 Fe2 N3 O4 S2
SMILES:[Fe+]C(=O)[Fe+]1SCNCS1.[C-]#N.[C-]#N.[C-]#[O+].[C-]#[O+].[C-]#[O+]
InChi:InChI=1S/C2H5NS2.2CN.4CO.2Fe/c4-1-3-2-5
Definition date:2022-07-27
Last modified:2023-11-12
Release date:2022-12-14
Identifier:1,1,7-tris(hydroxymethyl)-8-oxidanylidene-2$l^{3},6$l^{3}-dithia-4-aza-1$l^{6},7$l^{5}-diferratricyclo[4.2.0.0^{2,7}]octane-1,7-dicarbonitrile
IJW
IJW
Name:6-cyclopropyl-3-{[(4S)-1-methyl-4-phenyl-4,5-dihydro-1H-imidazol-2-yl]methoxy}-N-[(3R)-oxolan-3-yl]pyrazine-2-carboxamide
Formula:C23 H27 N5 O3
SMILES:O=C(NC1CCOC1)c1nc(cnc1OCC1=NC(CN1C)c1ccccc1)C1CC1
InChi:InChI=1S/C23H27N5O3/c1-28-12-19(15-5-3-2-4-6-15)26-20(28)14-31-23-21(22(29)25-17-9-10-30-13-17)27-18(11-24-23)16-7-8-16/h2-6,11,16-17,19H,7-10,12-14H2,1H3,(H,25,29)/t17?,19-/m1/s1
Definition date:2022-01-26
Last modified:2022-10-07
Release date:2022-10-12
Identifier:6-cyclopropyl-3-{[(4S)-1-methyl-4-phenyl-4,5-dihydro-1H-imidazol-2-yl]methoxy}-N-[(3R)-oxolan-3-yl]pyrazine-2-carboxamide
F30
F30
Name:3-bromo-N-[3-(1H-tetrazol-5-yl)phenyl]-1H-indole-5-carboxamide
Formula:C16 H11 Br N6 O
SMILES:Brc1c[NH]c2ccc(cc21)C(=O)Nc1cccc(c1)c1nnn[NH]1
InChi:InChI=1S/C16H11BrN6O/c17-13-8-18-14-5-4-10(7-12(13)14)16(24)19-11-3-1-2-9(6-11)15-20-22-23-21-15/h1-8,18H,(H,19,24)(H,20,21,22,23)
Definition date:2021-12-14
Last modified:2022-07-01
Release date:2022-07-06
Identifier:3-bromo-N-[3-(1H-tetrazol-5-yl)phenyl]-1H-indole-5-carboxamide
1PU
1PU
Name:1-(5-OXO-2,3,5,9B-TETRAHYDRO-1H-PYRROLO[2,1-A]ISOINDOL-9-YL)-3-PYRIDIN-2-YL-UREA
Formula:C17 H16 N4 O2
SMILES:O=C3c1c(c(ccc1)NC(=O)Nc2ncccc2)C4N3CCC4
InChi:InChI=1S/C17H16N4O2/c22-16-11-5-3-6-12(15(11)13-7-4-10-21(13)16)19-17(23)20-14-8-1-2-9-18-14/h1-3,5-6,8-9,13H,4,7,10H2,(H2,18,19,20,23)/t13-/m1/s1
Synonyms:N'-(PYRROLIDINO[2,1-B]ISOINDOLIN-4-ON-8-YL)-N-(PYRIDIN-2-YL)UREA
Definition date:2001-02-09
Last modified:2021-03-13
Identifier:1-[(9bR)-5-oxo-2,3,5,9b-tetrahydro-1H-pyrrolo[2,1-a]isoindol-9-yl]-3-pyridin-2-ylurea
EM4
EM4
Name:N-[(2S,3S,4R)-3,4-dihydroxy-8-oxo-8-[(6-phenylhexyl)amino]-1-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}octan-2-yl]hexacosanamide
Formula:C52 H94 N2 O10
SMILES:C(C(NC(C(O)C(O)CCCC(=O)NCCCCCCc1ccccc1)COC2OC(CO)C(O)C(O)C2O)=O)CCCCCCCCCCCCCCCCCCCCCCCC
InChi:InChI=1S/C52H94N2O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-30-37-47(58)54-43(41-63-52-51(62)50(61)49(60)45(40-55)64-52)48(59)44(56)36-32-38-46(57)53-39-31-25-24-27-33-42-34-28-26-29-35-42/h26,28-29,34-35,43-45,48-52,55-56,59-62H,2-25,27,30-33,36-41H2,1H3,(H,53,57)(H,54,58)/t43-,44+,45+,48-,49-,50-,51+,52-/m0/s1
Synonyms:aGSA[26,6P]
Definition date:2018-01-19
Last modified:2021-03-13
Release date:2019-01-30
Identifier:N-[(2S,3S,4R)-3,4-dihydroxy-8-oxo-8-[(6-phenylhexyl)amino]-1-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}octan-2-yl]hexacosanamide (non-preferred name)
F8M
F8M
Name:2-amino-7-[3-(dimethylamino)propyl]-5-oxo-5H-[1]benzopyrano[2,3-b]pyridine-3-carboxylic acid
Formula:C18 H19 N3 O4
SMILES:CN(C)CCCc3ccc1c(C(c2c(O1)nc(c(c2)C(O)=O)N)=O)c3
InChi:InChI=1S/C18H19N3O4/c1-21(2)7-3-4-10-5-6-14-11(8-10)15(22)12-9-13(18(23)24)16(19)20-17(12)25-14/h5-6,8-9H,3-4,7H2,1-2H3,(H2,19,20)(H,23,24)
Synonyms:7-[3-(dimethylamino)propyl] Analog of Amlexanox
Definition date:2018-03-15
Last modified:2021-03-01
Release date:2018-12-05
Identifier:2-amino-7-[3-(dimethylamino)propyl]-5-oxo-5H-[1]benzopyrano[2,3-b]pyridine-3-carboxylic acid
UFA
UFA
Name:7-{(1R)-1-phenyl-3-[(trans-4-phenylcyclohexyl)amino]propyl}-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
Formula:C26 H30 N6
SMILES:c1ccc(cc1)C(c3cc(nc2c3nnn2)N)CCNC4CCC(CC4)c5ccccc5
InChi:InChI=1S/C26H30N6/c27-24-17-23(25-26(29-24)31-32-30-25)22(20-9-5-2-6-10-20)15-16-28-21-13-11-19(12-14-21)18-7-3-1-4-8-18/h1-10,17,19,21-22,28H,11-16H2,(H3,27,29,30,31,32)/t19-,21-,22-/m1/s1
Definition date:2020-05-14
Last modified:2020-10-09
Release date:2020-10-14
Identifier:7-{(1R)-1-phenyl-3-[(trans-4-phenylcyclohexyl)amino]propyl}-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
HTM
HTM
Name:3-hydroxypropyl 2-acetamido-2,4-dideoxy-alpha-L-threo-hex-4-enopyranosiduronic acid
Formula:C11 H17 N O7
SMILES:O=C(C1=CC(C(C(O1)OCCCO)NC(C)=O)O)O
InChi:InChI=1S/C11H17NO7/c1-6(14)12-9-7(15)5-8(10(16)17)19-11(9)18-4-2-3-13/h5,7,9,11,13,15H,2-4H2,1H3,(H,12,14)(H,16,17)/t7-,9+,11+/m0/s1
Synonyms:6-(3-HYDROXYPROPOXY)-5-ACETAMIDO-5,6-DIHYDRO-4-HYDROXY-4H-PYRAN-2-CARBOXYLIC ACID
Definition date:2005-11-28
Last modified:2020-07-17
Identifier:3-hydroxypropyl 2-(acetylamino)-2,4-dideoxy-alpha-L-threo-hex-4-enopyranosiduronic acid
12E
12E
Name:N-{[(2E)-2-(pyridin-4-ylmethylidene)hydrazino]carbonothioyl}-beta-D-glucopyranosylamine
Formula:C13 H18 N4 O5 S
SMILES:S=C(NC1OC(C(O)C(O)C1O)CO)N/N=C/c2ccncc2
InChi:InChI=1S/C13H18N4O5S/c18-6-8-9(19)10(20)11(21)12(22-8)16-13(23)17-15-5-7-1-3-14-4-2-7/h1-5,8-12,18-21H,6H2,(H2,16,17,23)/b15-5+/t8-,9-,10+,11-,12-/m1/s1
Synonyms:4-pyridinecarboxaldehyde-4-(beta-D-glucopyranosyl) thiosemicarbazone
Definition date:2010-04-30
Last modified:2020-07-17
Identifier:N-{[(2E)-2-(pyridin-4-ylmethylidene)hydrazinyl]carbothioyl}-beta-D-glucopyranosylamine
1SM
1SM
Name:METHYL 2-[({[(4,6-DIMETHYLPYRIMIDIN-2-YL)AMINO]CARBONYL}AMINO)SULFONYL]BENZOATE
Formula:C15 H16 N4 O5 S
SMILES:O=C(Nc1nc(cc(n1)C)C)NS(=O)(=O)c2ccccc2C(=O)OC
InChi:InChI=1S/C15H16N4O5S/c1-9-8-10(2)17-14(16-9)18-15(21)19-25(22,23)12-7-5-4-6-11(12)13(20)24-3/h4-8H,1-3H3,(H2,16,17,18,19,21)
Synonyms:SULFOMETURON METHYL
Definition date:2004-07-01
Last modified:2020-06-17
Identifier:methyl 2-{[(4,6-dimethylpyrimidin-2-yl)carbamoyl]sulfamoyl}benzoate
8AC
8AC
Name:8-aminooctanoic acid
Formula:C8 H17 N O2
SMILES:O=C(O)CCCCCCCN
InChi:InChI=1S/C8H17NO2/c9-7-5-3-1-2-4-6-8(10)11/h1-7,9H2,(H,10,11)
Synonyms:8-aminocaprylic acid
Definition date:2010-04-19
Last modified:2020-06-17
Identifier:8-aminooctanoic acid
F8P
F8P
Name:2-amino-7-(4,4-difluorocyclohexyl)-5-oxo-5H-[1]benzopyrano[2,3-b]pyridine-3-carboxylic acid
Formula:C19 H16 F2 N2 O4
SMILES:c4(c(cc3c(Oc2ccc(C1CCC(F)(CC1)F)cc2C3=O)n4)C(O)=O)N
InChi:InChI=1S/C19H16F2N2O4/c20-19(21)5-3-9(4-6-19)10-1-2-14-11(7-10)15(24)12-8-13(18(25)26)16(22)23-17(12)27-14/h1-2,7-9H,3-6H2,(H2,22,23)(H,25,26)
Synonyms:7-(4,4-difluorocyclohexyl) Analog of Amlexanox
Definition date:2018-03-15
Last modified:2020-06-17
Release date:2018-12-05
Identifier:2-amino-7-(4,4-difluorocyclohexyl)-5-oxo-5H-[1]benzopyrano[2,3-b]pyridine-3-carboxylic acid
F8S
F8S
Name:2-amino-7-(1,1-dioxo-1lambda~6~-thian-4-yl)-5-oxo-5H-[1]benzopyrano[2,3-b]pyridine-3-carboxylic acid
Formula:C18 H16 N2 O6 S
SMILES:c4(c(cc3c(Oc1c(cc(cc1)C2CCS(CC2)(=O)=O)C3=O)n4)C(O)=O)N
InChi:InChI=1S/C18H16N2O6S/c19-16-13(18(22)23)8-12-15(21)11-7-10(1-2-14(11)26-17(12)20-16)9-3-5-27(24,25)6-4-9/h1-2,7-9H,3-6H2,(H2,19,20)(H,22,23)
Synonyms:7-[1,1-bis(oxidanylidene)thian-4-yl Analog of Amlexanox
Definition date:2018-03-15
Last modified:2020-06-17
Release date:2018-12-05
Identifier:2-amino-7-(1,1-dioxo-1lambda~6~-thian-4-yl)-5-oxo-5H-[1]benzopyrano[2,3-b]pyridine-3-carboxylic acid
C2R
C2R
Name:5-AMINO-1-(5-O-PHOSPHONO-BETA-D-RIBOFURANOSYL)-1H-IMIDAZOLE-4-CARBOXYLIC ACID
Formula:C9 H14 N3 O9 P
SMILES:O=C(O)c1ncn(c1N)C2OC(C(O)C2O)COP(=O)(O)O
InChi:InChI=1S/C9H14N3O9P/c10-7-4(9(15)16)11-2-12(7)8-6(14)5(13)3(21-8)1-20-22(17,18)19/h2-3,5-6,8,13-14H,1,10H2,(H,15,16)(H2,17,18,19)/t3-,5-,6-,8-/m1/s1
Synonyms:CAIR
Definition date:2006-04-25
Last modified:2020-05-27
Identifier:5-amino-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazole-4-carboxylic acid

 

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