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C00
C00
Name:2-(4-hydroxybiphenyl-3-yl)-4-methyl-1H-isoindole-1,3(2H)-dione
Formula:C21 H15 N O3
SMILES:O=C2c1cccc(c1C(=O)N2c4cc(c3ccccc3)ccc4O)C
InChi:InChI=1S/C21H15NO3/c1-13-6-5-9-16-19(13)21(25)22(20(16)24)17-12-15(10-11-18(17)23)14-7-3-2-4-8-14/h2-12,23H,1H3
Definition date:2008-01-17
Last modified:2011-06-04
Identifier:2-(4-hydroxybiphenyl-3-yl)-4-methyl-1H-isoindole-1,3(2H)-dione
NCA
NCA
Name:NICOTINAMIDE
Formula:C6 H6 N2 O
SMILES:O=C(N)c1cccnc1
InChi:InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:pyridine-3-carboxamide
XAE
XAE
Name:3-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)-3H-IMIDAZO[4,5-G]QUINAZOLIN-8-AMINE
Formula:C14 H16 N5 O6 P
SMILES:O=P(O)(O)OCC4OC(n3cnc2cc1c(ncnc1cc23)N)CC4O
InChi:InChI=1S/C14H16N5O6P/c15-14-7-1-9-10(2-8(7)16-5-17-14)19(6-18-9)13-3-11(20)12(25-13)4-24-26(21,22)23/h1-2,5-6,11-13,20H,3-4H2,(H2,15,16,17)(H2,21,22,23)/t11-,12+,13+/m0/s1
Definition date:2006-09-26
Last modified:2011-06-04
Identifier:3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-3H-imidazo[4,5-g]quinazolin-8-amine
NCC
NCC
Name:CYTIDINE-5'-MONOPHOSPHATE-5-N-ACETYLNEURAMINIC ACID
Formula:C20 H31 N4 O16 P
SMILES:O=C(NC1C(O)CC(OC1C(O)C(O)CO)(OP(=O)(O)OCC3OC(N2C(=O)N=C(N)C=C2)C(O)C3O)C(=O)O)C
InChi:InChI=1S/C20H31N4O16P/c1-7(26)22-12-8(27)4-20(18(32)33,39-16(12)13(29)9(28)5-25)40-41(35,36)37-6-10-14(30)15(31)17(38-10)24-3-2-11(21)23-19(24)34/h2-3,8-10,12-17,25,27-31H,4-6H2,1H3,(H,22,26)(H,32,33)(H,35,36)(H2,21,23,34)/t8-,9+,10+,12+,13+,14+,15+,16+,17+,20+/m0/s1
Definition date:2003-09-12
Last modified:2011-06-04
Identifier:(2R,4S,5R,6R)-5-(acetylamino)-2-{[(S)-{[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydro-2H-pyran-2-carboxylic acid (non-preferred name)
V21
V21
Name:3-methylthiobenzimidazo[1,2-c][1,2,3]thiadiazol-7-sulfonamide
Formula:C9 H8 N4 O2 S3
SMILES:CSC1=[S]=Nn2c3cc(ccc3nc12)[S](N)(=O)=O
InChi:InChI=1S/C9H8N4O2S3/c1-16-9-8-11-6-3-2-5(18(10,14)15)4-7(6)13(8)12-17-9/h2-4H,1H3,(H2,10,14,15)
Definition date:2009-05-29
Last modified:2011-06-04
C03
C03
Name:(2R)-2-(4-CHLORO-3-{[3-(6-METHOXY-1,2-BENZISOXAZOL-3-YL)-2-METHYL-6-(TRIFLUOROMETHOXY)-1H-INDOL-1-YL]METHYL}PHENOXY)PROPANOIC ACID
Formula:C28 H22 Cl F3 N2 O6
SMILES:O=C(O)C(Oc1cc(c(Cl)cc1)Cn5c2cc(OC(F)(F)F)ccc2c(c4noc3cc(OC)ccc34)c5C)C
InChi:InChI=1S/C28H22ClF3N2O6/c1-14-25(26-21-8-4-17(37-3)12-24(21)40-33-26)20-7-5-19(39-28(30,31)32)11-23(20)34(14)13-16-10-18(6-9-22(16)29)38-15(2)27(35)36/h4-12,15H,13H2,1-3H3,(H,35,36)/t15-/m1/s1
Definition date:2007-04-05
Last modified:2011-06-04
Identifier:(2R)-2-(4-chloro-3-{[3-(6-methoxy-1,2-benzisoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)-1H-indol-1-yl]methyl}phenoxy)propanoic acid
UNJ
UNJ
Name:5-bromo-1-benzofuran-2-carboxylic acid
Formula:C9 H5 Br O3
SMILES:O=C(O)c2oc1ccc(Br)cc1c2
InChi:InChI=1S/C9H5BrO3/c10-6-1-2-7-5(3-6)4-8(13-7)9(11)12/h1-4H,(H,11,12)
Definition date:2011-03-08
Last modified:2011-06-04
Identifier:5-bromo-1-benzofuran-2-carboxylic acid
RTP
RTP
Name:RIBAVIRIN TRIPHOSPHATE
Formula:C8 H15 N4 O14 P3
SMILES:O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(n1nc(nc1)C(=O)N)C(O)C2O
InChi:InChI=1S/C8H15N4O14P3/c9-6(15)7-10-2-12(11-7)8-5(14)4(13)3(24-8)1-23-28(19,20)26-29(21,22)25-27(16,17)18/h2-5,8,13-14H,1H2,(H2,9,15)(H,19,20)(H,21,22)(H2,16,17,18)/t3-,4-,5-,8-/m1/s1
Definition date:2002-09-09
Last modified:2011-06-04
Identifier:1-{5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-ribofuranosyl}-1H-1,2,4-triazole-3-carboxamide
T1P
T1P
Name:3-{2,6,8-TRIOXO-9-[(2R,3S,4R)-2,3,4,5-TETRAHYDROXYPENTYL]-1,2,3,6,8,9-HEXAHYDRO-7H-PURIN-7-YL}PROPYL DIHYDROGEN PHOSPHATE
Formula:C13 H21 N4 O11 P
SMILES:O=C1C2=C(NC(=O)N1)N(C(=O)N2CCCOP(=O)(O)O)CC(O)C(O)C(O)CO
InChi:InChI=1S/C13H21N4O11P/c18-5-7(20)9(21)6(19)4-17-10-8(11(22)15-12(23)14-10)16(13(17)24)2-1-3-28-29(25,26)27/h6-7,9,18-21H,1-5H2,(H2,25,26,27)(H2,14,15,22,23)/t6-,7-,9+/m1/s1
Definition date:2004-06-18
Last modified:2011-06-04
Identifier:1-deoxy-1-{2,6,8-trioxo-7-[3-(phosphonooxy)propyl]-1,2,3,6,7,8-hexahydro-9H-purin-9-yl}-D-arabinitol
AT1
AT1
Name:(S)-2-AMINO-3-(5-TERT-BUTYL-3-(PHOSPHONOMETHOXY)-4-ISOXAZOLYL)PROPIONIC ACID
Formula:C11 H19 N2 O7 P
SMILES:O=P(O)(O)COc1noc(c1CC(C(=O)O)N)C(C)(C)C
InChi:InChI=1S/C11H19N2O7P/c1-11(2,3)8-6(4-7(12)10(14)15)9(13-20-8)19-5-21(16,17)18/h7H,4-5,12H2,1-3H3,(H,14,15)(H2,16,17,18)/t7-/m0/s1
Definition date:2002-12-03
Last modified:2011-06-04
Identifier:3-[5-tert-butyl-3-(phosphonomethoxy)isoxazol-4-yl]-L-alanine
OZZ
OZZ
Name:N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxopyridin-1-yl)oxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-nitro-benzamide
Formula:C19 H19 N3 O9
SMILES:[O-][N+](=O)c1cc(c(O)c(O)c1)C(=O)NC/C=C/C3OC(N2C=CC(=O)C=C2)C(O)C3O
InChi:InChI=1S/C19H19N3O9/c23-11-3-6-21(7-4-11)19-17(27)16(26)14(31-19)2-1-5-20-18(28)12-8-10(22(29)30)9-13(24)15(12)25/h1-4,6-9,14,16-17,19,24-27H,5H2,(H,20,28)/b2-1+/t14-,16-,17-,19-/m1/s1
Definition date:2010-10-10
Last modified:2011-06-04
Identifier:1-{(5E)-5,6,7-trideoxy-7-[(2,3-dihydroxy-5-nitrobenzoyl)amino]-beta-D-ribo-hept-5-enofuranosyl}pyridin-4(1H)-one
VI
VI
Name:1,3-DIPHENYL-1H-PYRAZOLE-4,5-DICARBOXYLIC ACID
Formula:C17 H12 N2 O4
SMILES:O=C(O)c2c(nn(c1ccccc1)c2C(=O)O)c3ccccc3
InChi:InChI=1S/C17H12N2O4/c20-16(21)13-14(11-7-3-1-4-8-11)18-19(15(13)17(22)23)12-9-5-2-6-10-12/h1-10H,(H,20,21)(H,22,23)
Definition date:2006-03-29
Last modified:2011-06-04
Identifier:1,3-diphenyl-1H-pyrazole-4,5-dicarboxylic acid
RTR
RTR
Name:4-({4-[(6-CHLORO-1-BENZOTHIEN-2-YL)SULFONYL]-2-OXOPIPERAZIN-1-YL}METHYL)BENZENECARBOXIMIDAMIDE
Formula:C20 H19 Cl N4 O3 S2
SMILES:O=C2N(Cc1ccc(C(=[N@H])N)cc1)CCN(C2)S(=O)(=O)c4sc3cc(Cl)ccc3c4
InChi:InChI=1S/C20H19ClN4O3S2/c21-16-6-5-15-9-19(29-17(15)10-16)30(27,28)25-8-7-24(18(26)12-25)11-13-1-3-14(4-2-13)20(22)23/h1-6,9-10H,7-8,11-12H2,(H3,22,23)
Definition date:2003-01-31
Last modified:2011-06-04
Identifier:4-({4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl}methyl)benzenecarboximidamide
LPX
LPX
Name:(2S)-3-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-hydroxypropyl hexadecanoate
Formula:C21 H44 N O7 P
SMILES:O=C(OCC(O)COP(=O)(OCCN)O)CCCCCCCCCCCCCCC
InChi:InChI=1S/C21H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)27-18-20(23)19-29-30(25,26)28-17-16-22/h20,23H,2-19,22H2,1H3,(H,25,26)/t20-/m0/s1
Definition date:2008-05-01
Last modified:2011-06-04
Identifier:(2S)-3-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-hydroxypropyl hexadecanoate
UNN
UNN
Name:(6,7-DIFLUORO-QUINAZOLIN-4-YL)-(1-METHYL-2,2-DIPHENYL-ETHYL)-AMINE
Formula:C23 H19 F2 N3
SMILES:Fc4cc1c(ncnc1NC(C)C(c2ccccc2)c3ccccc3)cc4F
InChi:InChI=1S/C23H19F2N3/c1-15(22(16-8-4-2-5-9-16)17-10-6-3-7-11-17)28-23-18-12-19(24)20(25)13-21(18)26-14-27-23/h2-15,22H,1H3,(H,26,27,28)/t15-/m0/s1
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:6,7-difluoro-N-[(1S)-1-methyl-2,2-diphenylethyl]quinazolin-4-amine
XAL
XAL
Name:[(1S,4R,6R)-6-HYDROXY-4-(ADENIN-9-YL)CYCLOHEX-2-EN-1-YL]METHYL DIHYDROGEN PHOSPHATE
Formula:C12 H16 N5 O5 P
SMILES:O=P(O)(O)OCC3C=CC(n1c2ncnc(c2nc1)N)CC3O
InChi:InChI=1S/C12H16N5O5P/c13-11-10-12(15-5-14-11)17(6-16-10)8-2-1-7(9(18)3-8)4-22-23(19,20)21/h1-2,5-9,18H,3-4H2,(H2,13,14,15)(H2,19,20,21)/t7-,8-,9+/m0/s1
Definition date:2006-05-19
Last modified:2011-06-04
Identifier:[(1S,4R,6R)-4-(6-amino-9H-purin-9-yl)-6-hydroxycyclohex-2-en-1-yl]methyl dihydrogen phosphate
AT6
AT6
Name:N-[2-(6-AMINO-4-METHYLPYRIDIN-2-YL)ETHYL]-4-CYANOBENZAMIDE
Formula:C16 H16 N4 O
SMILES:N#Cc1ccc(cc1)C(=O)NCCc2nc(N)cc(c2)C
InChi:InChI=1S/C16H16N4O/c1-11-8-14(20-15(18)9-11)6-7-19-16(21)13-4-2-12(10-17)3-5-13/h2-5,8-9H,6-7H2,1H3,(H2,18,20)(H,19,21)
Definition date:2005-12-16
Last modified:2011-06-04
Identifier:N-[2-(6-amino-4-methylpyridin-2-yl)ethyl]-4-cyanobenzamide
P03
P03
Name:2-[3-[3-(2-hydroxyethoxy)propoxy]propoxy]ethanol
Formula:C10 H22 O5
SMILES:OCCOCCCOCCCOCCO
InChi:InChI=1S/C10H22O5/c11-3-9-14-7-1-5-13-6-2-8-15-10-4-12/h11-12H,1-10H2
Definition date:2010-02-19
Last modified:2011-06-04
Identifier:2-[3-[3-(2-hydroxyethoxy)propoxy]propoxy]ethanol
UNQ
UNQ
Name:5-{6-[(trans-4-aminocyclohexyl)amino]pyrazin-2-yl}-1-benzofuran-2-carboxylic acid
Formula:C19 H20 N4 O3
SMILES:O=C(O)c2oc1ccc(cc1c2)c4nc(NC3CCC(N)CC3)cnc4
InChi:InChI=1S/C19H20N4O3/c20-13-2-4-14(5-3-13)22-18-10-21-9-15(23-18)11-1-6-16-12(7-11)8-17(26-16)19(24)25/h1,6-10,13-14H,2-5,20H2,(H,22,23)(H,24,25)/t13-,14-
Definition date:2011-03-08
Last modified:2011-06-04
Identifier:5-{6-[(trans-4-aminocyclohexyl)amino]pyrazin-2-yl}-1-benzofuran-2-carboxylic acid
UA5
UA5
Name:(4-ETHYLPHENYL)SULFAMIC ACID
Formula:C8 H11 N O3 S
SMILES:O=S(=O)(O)Nc1ccc(cc1)CC
InChi:InChI=1S/C8H11NO3S/c1-2-7-3-5-8(6-4-7)9-13(10,11)12/h3-6,9H,2H2,1H3,(H,10,11,12)
Definition date:2006-08-28
Last modified:2011-06-04
Identifier:(4-ethylphenyl)sulfamic acid
XAO
XAO
Name:CYCLOHEXYLMETHYL-2,3-DIHYDROXY-5-METHYL-HEXYLAMIDE
Formula:C14 H29 N O2
SMILES:OC(CC(C)C)C(O)C(N)CC1CCCCC1
InChi:InChI=1S/C14H29NO2/c1-10(2)8-13(16)14(17)12(15)9-11-6-4-3-5-7-11/h10-14,16-17H,3-9,15H2,1-2H3/t12-,13-,14+/m0/s1
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:(2S,3R,4S)-2-amino-1-cyclohexyl-6-methylheptane-3,4-diol
XAP
XAP
Name:3-AMINOOXY-1-AMINOPROPANE
Formula:C3 H10 N2 O
SMILES:O(N)CCCN
InChi:InChI=1S/C3H10N2O/c4-2-1-3-6-5/h1-5H2
Definition date:2007-01-25
Last modified:2011-06-04
Identifier:3-(aminooxy)propan-1-amine
NCM
NCM
Name:NORCAMPHOR
Formula:C7 H10 O
SMILES:O=C1CC2CC1CC2
InChi:InChI=1S/C7H10O/c8-7-4-5-1-2-6(7)3-5/h5-6H,1-4H2/t5-,6+/m0/s1
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:(1R,4S)-bicyclo[2.2.1]heptan-2-one
C0E
C0E
Name:3-fluoro-6-(4-fluorophenyl)-2-hydroxy-6-oxohexa-2,4-dienoic acid
Formula:C12 H8 F2 O4
SMILES:O=C(c1ccc(F)cc1)C=CC(/F)=C(/O)C(=O)O
InChi:InChI=1S/C12H8F2O4/c13-8-3-1-7(2-4-8)10(15)6-5-9(14)11(16)12(17)18/h1-6,16H,(H,17,18)/b6-5+,11-9-
Definition date:2007-11-07
Last modified:2011-06-04
Identifier:(2Z,4E)-3-fluoro-6-(4-fluorophenyl)-2-hydroxy-6-oxohexa-2,4-dienoic acid
UNU
UNU
Name:BENZAMIDE
Formula:C7 H7 N O
SMILES:O=C(N)c1ccccc1
InChi:InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)
Definition date:2007-04-20
Last modified:2011-06-04
Identifier:benzamide

226262

數據於2024-10-16公開中

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