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WRO
WRO
Name:2,6-dioxo-5-{2-[3-(trifluoromethyl)phenyl]ethyl}-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
Formula:C14 H11 F3 N2 O4
SMILES:O=C1NC(C(=O)O)=C(C(=O)N1)CCc2cccc(c2)C(F)(F)F
InChi:InChI=1S/C14H11F3N2O4/c15-14(16,17)8-3-1-2-7(6-8)4-5-9-10(12(21)22)18-13(23)19-11(9)20/h1-3,6H,4-5H2,(H,21,22)(H2,18,19,20,23)
Definition date:2012-11-27
Last modified:2013-11-22
Release date:2013-11-27
Identifier:2,6-dioxo-5-{2-[3-(trifluoromethyl)phenyl]ethyl}-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
XRO
XRO
Name:5-{2-[4-(cyanomethyl)phenyl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
Formula:C15 H13 N3 O4
SMILES:O=C1NC(C(=O)O)=C(C(=O)N1)CCc2ccc(cc2)CC#N
InChi:InChI=1S/C15H13N3O4/c16-8-7-10-3-1-9(2-4-10)5-6-11-12(14(20)21)17-15(22)18-13(11)19/h1-4H,5-7H2,(H,20,21)(H2,17,18,19,22)
Definition date:2012-11-27
Last modified:2013-11-22
Release date:2013-11-27
Identifier:5-{2-[4-(cyanomethyl)phenyl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
TG6
TG6
Name:6-O-phosphono-D-tagatose
Formula:C6 H13 O9 P
SMILES:O=P(OCC(O)C(O)C(O)C(=O)CO)(O)O
InChi:InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6+/m1/s1
Definition date:2013-07-16
Last modified:2013-11-22
Release date:2013-11-27
Identifier:6-O-phosphono-D-tagatose
1RH
1RH
Name:N-{(3S)-5-(4-aminobenzoyl)-1-[(2-methoxynaphthalen-1-yl)methyl]-2-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-3-yl}-N~2~-methyl-L-alaninamide
Formula:C32 H33 N5 O4
SMILES:O=C(N2c1c(cccc1)N(C(=O)C(NC(=O)C(NC)C)C2)Cc4c3ccccc3ccc4OC)c5ccc(N)cc5
InChi:InChI=1S/C32H33N5O4/c1-20(34-2)30(38)35-26-19-37(31(39)22-12-15-23(33)16-13-22)28-11-7-6-10-27(28)36(32(26)40)18-25-24-9-5-4-8-21(24)14-17-29(25)41-3/h4-17,20,26,34H,18-19,33H2,1-3H3,(H,35,38)/t20-,26-/m0/s1
Definition date:2013-05-08
Last modified:2013-11-22
Release date:2013-11-27
Identifier:N-{(3S)-5-(4-aminobenzoyl)-1-[(2-methoxynaphthalen-1-yl)methyl]-2-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-3-yl}-N~2~-methyl-L-alaninamide
3RO
3RO
Name:5-[2-(3-chlorophenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
Formula:C13 H11 Cl N2 O4
SMILES:O=C1NC(C(=O)O)=C(C(=O)N1)CCc2cccc(Cl)c2
InChi:InChI=1S/C13H11ClN2O4/c14-8-3-1-2-7(6-8)4-5-9-10(12(18)19)15-13(20)16-11(9)17/h1-3,6H,4-5H2,(H,18,19)(H2,15,16,17,20)
Definition date:2012-11-27
Last modified:2013-11-22
Release date:2013-11-27
Identifier:5-[2-(3-chlorophenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
LRO
LRO
Name:5-[2-(4-methylphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
Formula:C14 H14 N2 O4
SMILES:O=C1NC(C(=O)O)=C(C(=O)N1)CCc2ccc(cc2)C
InChi:InChI=1S/C14H14N2O4/c1-8-2-4-9(5-3-8)6-7-10-11(13(18)19)15-14(20)16-12(10)17/h2-5H,6-7H2,1H3,(H,18,19)(H2,15,16,17,20)
Definition date:2012-11-27
Last modified:2013-11-22
Release date:2013-11-27
Identifier:5-[2-(4-methylphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
2RO
2RO
Name:5-[2-(4-tert-butylphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
Formula:C17 H20 N2 O4
SMILES:O=C1NC(C(=O)O)=C(C(=O)N1)CCc2ccc(cc2)C(C)(C)C
InChi:InChI=1S/C17H20N2O4/c1-17(2,3)11-7-4-10(5-8-11)6-9-12-13(15(21)22)18-16(23)19-14(12)20/h4-5,7-8H,6,9H2,1-3H3,(H,21,22)(H2,18,19,20,23)
Definition date:2012-11-27
Last modified:2013-11-22
Release date:2013-11-27
Identifier:5-[2-(4-tert-butylphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
YRO
YRO
Name:5-(3,3-dimethylbutyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
Formula:C11 H16 N2 O4
SMILES:O=C1NC(C(=O)O)=C(C(=O)N1)CCC(C)(C)C
InChi:InChI=1S/C11H16N2O4/c1-11(2,3)5-4-6-7(9(15)16)12-10(17)13-8(6)14/h4-5H2,1-3H3,(H,15,16)(H2,12,13,14,17)
Definition date:2012-11-21
Last modified:2013-11-15
Release date:2013-11-20
Identifier:5-(3,3-dimethylbutyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
MRO
MRO
Name:2,6-dioxo-5-(2-phenylethyl)-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
Formula:C13 H12 N2 O4
SMILES:O=C1NC(C(=O)O)=C(C(=O)N1)CCc2ccccc2
InChi:InChI=1S/C13H12N2O4/c16-11-9(7-6-8-4-2-1-3-5-8)10(12(17)18)14-13(19)15-11/h1-5H,6-7H2,(H,17,18)(H2,14,15,16,19)
Definition date:2012-11-21
Last modified:2013-11-15
Release date:2013-11-20
Identifier:2,6-dioxo-5-(2-phenylethyl)-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
29K
29K
Name:(7S)-12-(4-aminobutyl)-7-(2-methylpropyl)-6,7,12,13-tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one
Formula:C28 H30 N4 O
SMILES:O=C5c4c1c6c(nc1c3c(c2ccccc2n3CCCCN)c4C(N5)CC(C)C)cccc6
InChi:InChI=1S/C28H30N4O/c1-16(2)15-20-24-23-18-10-4-6-12-21(18)32(14-8-7-13-29)27(23)26-22(25(24)28(33)31-20)17-9-3-5-11-19(17)30-26/h3-6,9-12,16,20,30H,7-8,13-15,29H2,1-2H3,(H,31,33)/t20-/m0/s1
Definition date:2013-09-11
Last modified:2013-11-15
Release date:2013-11-20
Identifier:(7S)-12-(4-aminobutyl)-7-(2-methylpropyl)-6,7,12,13-tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one
1F7
1F7
Name:S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] (3R)-3-hydroxytetradecanethioate
Formula:C25 H49 N2 O9 P S
SMILES:O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O)CC(O)CCCCCCCCCCC
InChi:InChI=1S/C25H49N2O9PS/c1-4-5-6-7-8-9-10-11-12-13-20(28)18-22(30)38-17-16-26-21(29)14-15-27-24(32)23(31)25(2,3)19-36-37(33,34)35/h20,23,28,31H,4-19H2,1-3H3,(H,26,29)(H,27,32)(H2,33,34,35)/t20-,23-/m1/s1
Definition date:2013-01-14
Last modified:2013-11-08
Release date:2013-11-13
Identifier:S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] (3R)-3-hydroxytetradecanethioate
ZPE
ZPE
Name:(2R)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(tetradec-5-enoyloxy)propyl (11Z)-octadec-11-enoate
Formula:C37 H70 N O8 P
SMILES:O=C(OCC(OC(=O)CCCC=C/CCCCCCCC)COP(=O)(OCCN)O)CCCCCCCCCC=C/CCCCCC
InChi:InChI=1S/C37H70NO8P/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-19-14-12-10-8-6-4-2/h13,15,22,24,35H,3-12,14,16-21,23,25-34,38H2,1-2H3,(H,41,42)/b15-13-,24-22?/t35-/m1/s1
Definition date:2013-03-11
Last modified:2013-11-01
Release date:2013-11-06
Identifier:(2R)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-[(5Z)-tetradec-5-enoyloxy]propyl (11Z)-octadec-11-enoate
AC8
AC8
Name:[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-bis(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl dihydrogen diphosphate
Formula:C21 H37 N7 O19 P4 S
SMILES:O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(OP(=O)(O)O)C3OP(=O)(O)O
InChi:InChI=1S/C21H37N7O19P4S/c1-21(2,16(30)19(31)24-4-3-12(29)23-5-6-52)8-43-51(40,41)47-50(38,39)42-7-11-14(45-48(32,33)34)15(46-49(35,36)37)20(44-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30,52H,3-8H2,1-2H3,(H,23,29)(H,24,31)(H,38,39)(H,40,41)(H2,22,25,26)(H2,32,33,34)(H2,35,36,37)/t11-,14-,15-,16+,20-/m1/s1
Definition date:2013-10-01
Last modified:2013-11-01
Release date:2013-11-06
Identifier:[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-bis(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl dihydrogen diphosphate (non-preferred name)
M8Y
M8Y
Name:methyl N-[(2S)-1-[2-[(4-bromophenyl)methyl]-2-[3-[(3Z,8S,11R)-11-oxidanyl-7,10-bis(oxidanylidene)-8-propan-2-yl-6,9-diazabicyclo[11.2.2]heptadeca-1(16),3,13(17),14-tetraen-11-yl]propyl]hydrazinyl]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate
Formula:C36 H50 Br N5 O6
SMILES:COC(=O)N[CH](C(=O)NN(CCC[C]1(O)Cc2ccc(CC=CCNC(=O)[CH](NC1=O)C(C)C)cc2)Cc3ccc(Br)cc3)C(C)(C)C
InChi:InChI=1S/C36H50BrN5O6/c1-24(2)29-31(43)38-20-8-7-10-25-11-13-26(14-12-25)22-36(47,33(45)39-29)19-9-21-42(23-27-15-17-28(37)18-16-27)41-32(44)30(35(3,4)5)40-34(46)48-6/h7-8,11-18,24,29-30,47H,9-10,19-23H2,1-6H3,(H,38,43)(H,39,45)(H,40,46)(H,41,44)/b8-7-/t29-,30+,36+/m0/s1
Definition date:2013-03-01
Last modified:2013-11-01
Release date:2013-11-06
Identifier:methyl N-[(2S)-1-[2-[(4-bromophenyl)methyl]-2-[3-[(3Z,8S,11R)-11-oxidanyl-7,10-bis(oxidanylidene)-8-propan-2-yl-6,9-diazabicyclo[11.2.2]heptadeca-1(16),3,13(17),14-tetraen-11-yl]propyl]hydrazinyl]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate
2J1
2J1
Name:6-chloro-2,3,4,9-tetrahydro-1H-carbazole-7-carboxylic acid
Formula:C13 H12 Cl N O2
SMILES:O=C(O)c1c(Cl)cc2c(c1)nc3c2CCCC3
InChi:InChI=1S/C13H12ClNO2/c14-10-5-8-7-3-1-2-4-11(7)15-12(8)6-9(10)13(16)17/h5-6,15H,1-4H2,(H,16,17)
Definition date:2013-10-24
Last modified:2013-11-01
Release date:2013-11-06
Identifier:6-chloro-2,3,4,9-tetrahydro-1H-carbazole-7-carboxylic acid
2J2
2J2
Name:(1R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxylic acid
Formula:C13 H12 Cl N O2
SMILES:O=C(O)C3c2c(c1c(ccc(Cl)c1)n2)CCC3
InChi:InChI=1S/C13H12ClNO2/c14-7-4-5-11-10(6-7)8-2-1-3-9(13(16)17)12(8)15-11/h4-6,9,15H,1-3H2,(H,16,17)/t9-/m1/s1
Definition date:2013-10-24
Last modified:2013-11-01
Release date:2013-11-06
Identifier:(1R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxylic acid
1B6
1B6
Name:N-tert-butyl-2-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
Formula:C18 H22 N6 O
SMILES:O=C(NC(C)(C)C)c2cnc1ncc(nc12)c3ncn4c3CCCC4
InChi:InChI=1S/C18H22N6O/c1-18(2,3)23-17(25)11-8-19-16-14(11)22-12(9-20-16)15-13-6-4-5-7-24(13)10-21-15/h8-10H,4-7H2,1-3H3,(H,19,20)(H,23,25)
Definition date:2012-11-20
Last modified:2013-10-25
Release date:2013-10-30
Identifier:N-tert-butyl-2-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
1VG
1VG
Name:2-[4-(1H-tetrazol-5-yl)phenyl]-4H-chromen-4-one
Formula:C16 H10 N4 O2
SMILES:O=C1c4c(OC(=C1)c3ccc(c2nnnn2)cc3)cccc4
InChi:InChI=1S/C16H10N4O2/c21-13-9-15(22-14-4-2-1-3-12(13)14)10-5-7-11(8-6-10)16-17-19-20-18-16/h1-9H,(H,17,18,19,20)
Definition date:2013-06-18
Last modified:2013-10-25
Release date:2013-10-30
Identifier:2-[4-(1H-tetrazol-5-yl)phenyl]-4H-chromen-4-one
2FJ
2FJ
Name:tetrakis(2,2'-bipyridine-kappa~2~N~1~,N~1'~)(mu-tetrapyrido[3,2-a:2',3'-c:3'',2''-h:2''',3'''-j]phenazine-1kappa~2~N~4~,N~5~:2kappa~2~N~13~,N~14~)diruthenium(4+) L enantiomer
Formula:C64 H44 N14 Ru2
SMILES:n1c%13c(nc4c1c2cccn%11c2c3n(cccc34)[Ru+2]7%10%11(n5ccccc5c6ccccn67)n8ccccc8c9ccccn9%10)c%12cccn%21c%12c%14c%13cccn%14[Ru+2]%17%20%21(n%15ccccc%15c%16ccccn%16%17)n%18ccccc%18c%19ccccn%19%20
InChi:InChI=1S/C24H12N6.4C10H8N2.2Ru/c1-5-13-17(25-9-1)18-14(6-2-10-26-18)22-21(13)29-23-15-7-3-11-27-19(15)20-16(24(23)30-22)8-4-12-28-20
Definition date:2013-10-08
Last modified:2013-10-25
Release date:2013-10-16
Identifier:tetrakis(2,2'-bipyridine-kappa~2~N~1~,N~1'~)(mu-tetrapyrido[3,2-a:2',3'-c:3'',2''-h:2''',3'''-j]phenazine-1kappa~2~N~4~,N~5~:2kappa~2~N~13~,N~14~)diruthenium(4+)
HUP
HUP
Name:Huperzine A
Formula:C15 H18 N2 O
SMILES:O=C1C=CC2=C(N1)CC3C=C(CC2(N)/C3=C/C)C
InChi:InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/b11-3+/t10-,15+/m0/s1
Definition date:1999-07-08
Last modified:2013-10-16
Identifier:(5R,9R,11E)-5-amino-11-ethylidene-7-methyl-5,6,9,10-tetrahydro-5,9-methanocycloocta[b]pyridin-2(1H)-one
1XL
1XL
Name:1-deoxy-1-[6-(hydroxymethyl)-2,4-dioxo-3,4-dihydropteridin-8(2H)-yl]-D-arabinitol
Formula:C12 H16 N4 O7
SMILES:O=C1C2=NC(=CN(C2=NC(=O)N1)CC(O)C(O)C(O)CO)CO
InChi:InChI=1S/C12H16N4O7/c17-3-5-1-16(2-6(19)9(21)7(20)4-18)10-8(13-5)11(22)15-12(23)14-10/h1,6-7,9,17-21H,2-4H2,(H,15,22,23)/t6-,7-,9+/m1/s1
Definition date:2013-07-29
Last modified:2013-10-11
Release date:2013-10-16
Identifier:1-deoxy-1-[6-(hydroxymethyl)-2,4-dioxo-3,4-dihydropteridin-8(2H)-yl]-D-arabinitol
28F
28F
Name:1-ethyl-3-{6-(pyrimidin-5-yl)-5-[(3R)-tetrahydrofuran-3-ylmethoxy][1,3]thiazolo[5,4-b]pyridin-2-yl}urea
Formula:C18 H20 N6 O3 S
SMILES:O=C(NCC)Nc1nc2cc(c(nc2s1)OCC3CCOC3)c4cncnc4
InChi:InChI=1S/C18H20N6O3S/c1-2-21-17(25)24-18-22-14-5-13(12-6-19-10-20-7-12)15(23-16(14)28-18)27-9-11-3-4-26-8-11/h5-7,10-11H,2-4,8-9H2,1H3,(H2,21,22,24,25)/t11-/m1/s1
Definition date:2013-09-10
Last modified:2013-10-11
Release date:2013-10-16
Identifier:1-ethyl-3-{6-(pyrimidin-5-yl)-5-[(3R)-tetrahydrofuran-3-ylmethoxy][1,3]thiazolo[5,4-b]pyridin-2-yl}urea
5CU
5CU
Name:2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid
Formula:C5 H4 N2 O4
SMILES:O=C1C(C(=O)O)=CNC(=O)N1
InChi:InChI=1S/C5H4N2O4/c8-3-2(4(9)10)1-6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)
Definition date:2013-07-04
Last modified:2013-09-27
Release date:2013-10-02
Identifier:2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid
25W
25W
Name:(1R,2S,3S,4R,5S)-5-aminocyclohexane-1,2,3,4-tetrol
Formula:C6 H13 N O4
SMILES:OC1CC(N)C(O)C(O)C1O
InChi:InChI=1S/C6H13NO4/c7-2-1-3(8)5(10)6(11)4(2)9/h2-6,8-11H,1,7H2/t2-,3+,4+,5-,6-/m0/s1
Definition date:2013-08-29
Last modified:2013-09-27
Release date:2013-10-02
Identifier:(1R,2S,3S,4R,5S)-5-aminocyclohexane-1,2,3,4-tetrol
RUL
RUL
Name:tetrakis(2,2'-bipyridine-kappa~2~N~1~,N~1'~)(mu-tetrapyrido[3,2-a:2',3'-c:3'',2''-h:2''',3'''-j]phenazine-1kappa~2~N~4~,N~5~:2kappa~2~N~13~,N~14~)diruthenium(4+)
Formula:C64 H44 N14 Ru2
SMILES:n1c%13c(nc4c1c2cccn%11c2c3n(cccc34)[Ru+2]7%10%11(n5ccccc5c6ccccn67)n8ccccc8c9ccccn9%10)c%12cccn%21c%12c%14c%13cccn%14[Ru+2]%17%20%21(n%15ccccc%15c%16ccccn%16%17)n%18ccccc%18c%19ccccn%19%20
InChi:InChI=1S/C24H12N6.4C10H8N2.2Ru/c1-5-13-17(25-9-1)18-14(6-2-10-26-18)22-21(13)29-23-15-7-3-11-27-19(15)20-16(24(23)30-22)8-4-12-28-20
Definition date:2013-08-26
Last modified:2013-09-27
Release date:2013-10-02
Identifier:tetrakis(2,2'-bipyridine-kappa~2~N~1~,N~1'~)(mu-tetrapyrido[3,2-a:2',3'-c:3'',2''-h:2''',3'''-j]phenazine-1kappa~2~N~4~,N~5~:2kappa~2~N~13~,N~14~)diruthenium(4+)

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數據於2024-07-10公開中

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