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YLY
YLY
Name:(2R)-2-AMINO-6-({[(2S,3R)-3-METHYLPYRROLIDIN-2-YL]CARBONYL}AMINO)HEXANOYL [(2S,3R,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL HYDROGEN (R)-PHOSPHATE
Formula:C22 H35 N8 O9 P
SMILES:O=C(NCCCCC(N)C(=O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C4NCCC4C
InChi:InChI=1S/C22H35N8O9P/c1-11-5-7-25-14(11)20(33)26-6-3-2-4-12(23)22(34)39-40(35,36)37-8-13-16(31)17(32)21(38-13)30-10-29-15-18(24)27-9-28-19(15)30/h9-14,16-17,21,25,31-32H,2-8,23H2,1H3,(H,26,33)(H,35,36)(H2,24,27,28)/t11-,12-,13+,14+,16+,17-,21-/m1/s1
Definition date:2007-06-08
Last modified:2011-06-04
Identifier:(2R)-2-amino-6-({[(2S,3R)-3-methylpyrrolidin-2-yl]carbonyl}amino)hexanoyl [(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl hydrogen (R)-phosphate (non-preferred name)
RRC
RRC
Name:R-ROSCOVITINE
Formula:C19 H26 N6 O
SMILES:n1c(c2ncn(c2nc1NC(CC)CO)C(C)C)NCc3ccccc3
InChi:InChI=1S/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1
Definition date:2003-09-09
Last modified:2011-06-04
Identifier:(2R)-2-{[6-(benzylamino)-9-(1-methylethyl)-9H-purin-2-yl]amino}butan-1-ol
WP7
WP7
Name:(4S)-6-CHLORO-3-{2-[4-(FURAN-2-YLCARBONYL)PIPERAZIN-1-YL]ETHYL}-2-METHYL-4-PHENYL-3,4-DIHYDROQUINAZOLINE
Formula:C26 H27 Cl N4 O2
SMILES:O=C(N4CCN(CCN3C(=Nc1ccc(Cl)cc1C3c2ccccc2)C)CC4)c5occc5
InChi:InChI=1S/C26H27ClN4O2/c1-19-28-23-10-9-21(27)18-22(23)25(20-6-3-2-4-7-20)31(19)16-13-29-11-14-30(15-12-29)26(32)24-8-5-17-33-24/h2-10,17-18,25H,11-16H2,1H3/t25-/m0/s1
Definition date:2009-08-05
Last modified:2011-06-04
Identifier:(4S)-6-chloro-3-{2-[4-(furan-2-ylcarbonyl)piperazin-1-yl]ethyl}-2-methyl-4-phenyl-3,4-dihydroquinazoline
WR2
WR2
Name:(2R,3R)-N^1^-[(1S)-2,2-DIMETHYL-1-(METHYLCARBAMOYL)PROPYL]-N^4^-HYDROXY-2-(2-METHYLPROPYL)-3-{[(1,3-THIAZOL-2-YLCARBONYL)AMINO]METHYL}BUTANEDIAMIDE
Formula:C20 H33 N5 O5 S
SMILES:O=C(NCC(C(=O)NO)C(C(=O)NC(C(=O)NC)C(C)(C)C)CC(C)C)c1nccs1
InChi:InChI=1S/C20H33N5O5S/c1-11(2)9-12(15(26)24-14(17(28)21-6)20(3,4)5)13(16(27)25-30)10-23-18(29)19-22-7-8-31-19/h7-8,11-14,30H,9-10H2,1-6H3,(H,21,28)(H,23,29)(H,24,26)(H,25,27)/t12-,13+,14-/m1/s1
Definition date:2008-10-14
Last modified:2011-06-04
Identifier:(2R,3R)-N~1~-[(1S)-2,2-dimethyl-1-(methylcarbamoyl)propyl]-N~4~-hydroxy-2-(2-methylpropyl)-3-{[(1,3-thiazol-2-ylcarbonyl)amino]methyl}butanediamide
SPI
SPI
Name:N-HYDROXY-1-(4-METHOXYPHENYL)SULFONYL-4-BENZYLOXYCARBONYL-PIPERAZINE-2-CARBOXAMIDE
Formula:C20 H23 N3 O7 S
SMILES:O=S(=O)(c1ccc(OC)cc1)N3C(C(=O)NO)CN(C(=O)OCc2ccccc2)CC3
InChi:InChI=1S/C20H23N3O7S/c1-29-16-7-9-17(10-8-16)31(27,28)23-12-11-22(13-18(23)19(24)21-26)20(25)30-14-15-5-3-2-4-6-15/h2-10,18,26H,11-14H2,1H3,(H,21,24)/t18-/m1/s1
Definition date:1999-10-27
Last modified:2011-06-04
Identifier:benzyl (3R)-3-(hydroxycarbamoyl)-4-[(4-methoxyphenyl)sulfonyl]piperazine-1-carboxylate
RXD
RXD
Name:N-[3-(2-fluoroethoxy)phenyl]-N'-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-6-yl)butanediamide
Formula:C21 H18 F N3 O6
SMILES:FCCOc1cccc(c1)NC(=O)CCC(=O)Nc2ccc3C(=O)NC(=O)C(=O)c3c2
InChi:InChI=1S/C21H18FN3O6/c22-8-9-31-14-3-1-2-12(10-14)23-17(26)6-7-18(27)24-13-4-5-15-16(11-13)19(28)21(30)25-20(15)29/h1-5,10-11H,6-9H2,(H,23,26)(H,24,27)(H,25,29,30)
Definition date:2008-06-13
Last modified:2011-06-04
Identifier:N-[3-(2-fluoroethoxy)phenyl]-N'-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-6-yl)butanediamide
IBO
IBO
Name:2-METHYLPROPANAMIDE
Formula:C4 H9 N O
SMILES:O=C(N)C(C)C
InChi:InChI=1S/C4H9NO/c1-3(2)4(5)6/h3H,1-2H3,(H2,5,6)
Definition date:2007-02-22
Last modified:2011-06-04
Identifier:2-methylpropanamide
IH3
IH3
Name:2-(2,2-DIPHENYL-ETHYL)-7-METHYL-1,3-DIOXO-2,3,5,8-TETRAHYDRO-1H-[1,2,4] TRIAZOLO[1,2-A]PYRIDAZINE-5-CARBOXYLIC ACID [4-(2-AMINO-3H-IMIDAZOL-4-YL)-CYCLOHEXYL]-AMIDE
Formula:C31 H35 N7 O3
SMILES:O=C1N(C(=O)N2N1C(C=C(C)C2)C(=O)NC4CCC(c3cnc(N)n3)CC4)CC(c5ccccc5)c6ccccc6
InChi:InChI=1S/C31H35N7O3/c1-20-16-27(28(39)34-24-14-12-23(13-15-24)26-17-33-29(32)35-26)38-31(41)36(30(40)37(38)18-20)19-25(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-11,16-17,23-25,27H,12-15,18-19H2,1H3,(H,34,39)(H3,32,33,35)/t23-,24-,27-/m0/s1
Definition date:1999-10-13
Last modified:2011-06-04
Identifier:(5S)-N-[trans-4-(2-amino-1H-imidazol-5-yl)cyclohexyl]-2-(2,2-diphenylethyl)-7-methyl-1,3-dioxo-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide
IHZ
IHZ
Name:5-[(2-methyl-5-{[3-(trifluoromethyl)phenyl]carbamoyl}phenyl)amino]pyridine-3-carboxamide
Formula:C21 H17 F3 N4 O2
SMILES:FC(F)(F)c1cccc(c1)NC(=O)c2cc(c(cc2)C)Nc3cc(cnc3)C(=O)N
InChi:InChI=1S/C21H17F3N4O2/c1-12-5-6-13(8-18(12)27-17-7-14(19(25)29)10-26-11-17)20(30)28-16-4-2-3-15(9-16)21(22,23)24/h2-11,27H,1H3,(H2,25,29)(H,28,30)
Definition date:2008-06-27
Last modified:2011-06-04
Identifier:5-[(2-methyl-5-{[3-(trifluoromethyl)phenyl]carbamoyl}phenyl)amino]pyridine-3-carboxamide
IOM
IOM
Name:(DIAMINOMETHYL-METHYL-AMINO)-ACETIC ACID
Formula:C4 H11 N3 O2
SMILES:O=C(O)CN(C)C(N)N
InChi:InChI=1S/C4H11N3O2/c1-7(4(5)6)2-3(8)9/h4H,2,5-6H2,1H3,(H,8,9)
Definition date:2002-10-17
Last modified:2011-06-04
Identifier:N-(diaminomethyl)-N-methylglycine
L85
L85
Name:4-[(E)-(4-hydroxyphenyl)diazenyl]benzenesulfonic acid
Formula:C12 H10 N2 O4 S
SMILES:O=S(=O)(O)c2ccc(/N=N/c1ccc(O)cc1)cc2
InChi:InChI=1S/C12H10N2O4S/c15-11-5-1-9(2-6-11)13-14-10-3-7-12(8-4-10)19(16,17)18/h1-8,15H,(H,16,17,18)/b14-13+
Definition date:2011-01-10
Last modified:2011-06-04
Identifier:4-[(E)-(4-hydroxyphenyl)diazenyl]benzenesulfonic acid
LDN
LDN
Name:4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
Formula:C25 H22 N6
SMILES:n1cc(cn2ncc(c12)c3c4ccccc4ncc3)c6ccc(N5CCNCC5)cc6
InChi:InChI=1S/C25H22N6/c1-2-4-24-22(3-1)21(9-10-27-24)23-16-29-31-17-19(15-28-25(23)31)18-5-7-20(8-6-18)30-13-11-26-12-14-30/h1-10,15-17,26H,11-14H2
Definition date:2010-04-02
Last modified:2011-06-04
Identifier:4-{6-[4-(piperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl}quinoline
2S8
2S8
Name:(2S)-8-[(tert-butoxycarbonyl)amino]-2-(1H-indol-3-yl)octanoic acid
Formula:C21 H30 N2 O4
SMILES:O=C(OC(C)(C)C)NCCCCCCC(c2c1ccccc1nc2)C(=O)O
InChi:InChI=1S/C21H30N2O4/c1-21(2,3)27-20(26)22-13-9-5-4-6-11-16(19(24)25)17-14-23-18-12-8-7-10-15(17)18/h7-8,10,12,14,16,23H,4-6,9,11,13H2,1-3H3,(H,22,26)(H,24,25)/t16-/m0/s1
Definition date:2008-02-08
Last modified:2011-06-04
Identifier:(2S)-8-[(tert-butoxycarbonyl)amino]-2-(1H-indol-3-yl)octanoic acid
MM3
MM3
Name:N-HYDROXY-4-[(4-METHOXYLPHENYL)SULFONYL]-2,2-DIMETHYL-HEXAHYDRO-1,4-THIAZEPINE-3(S)-CARBOXAMIDE
Formula:C15 H22 N2 O5 S2
SMILES:O=S(=O)(N1C(C(=O)NO)C(SCCC1)(C)C)c2ccc(OC)cc2
InChi:InChI=1S/C15H22N2O5S2/c1-15(2)13(14(18)16-19)17(9-4-10-23-15)24(20,21)12-7-5-11(22-3)6-8-12/h5-8,13,19H,4,9-10H2,1-3H3,(H,16,18)/t13-/m1/s1
Definition date:1999-10-11
Last modified:2011-06-04
Identifier:(3R)-N-hydroxy-4-[(4-methoxyphenyl)sulfonyl]-2,2-dimethyl-1,4-thiazepane-3-carboxamide
MMM
MMM
Name:(S,E)-3-HYDROXY-2-((3-HYDROXY-2-METHYL-5-(PHOSPHONOOXYMETHYL)PYRIDIN-4-YL)METHYLENEAMINO)-2-METHYLPROPANOIC ACID
Formula:C12 H17 N2 O8 P
SMILES:O=C(O)C(/N=C/c1c(cnc(c1O)C)COP(=O)(O)O)(C)CO
InChi:InChI=1S/C12H17N2O8P/c1-7-10(16)9(4-14-12(2,6-15)11(17)18)8(3-13-7)5-22-23(19,20)21/h3-4,15-16H,5-6H2,1-2H3,(H,17,18)(H2,19,20,21)/b14-4+/t12-/m0/s1
Definition date:2007-07-25
Last modified:2011-06-04
Identifier:(E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-2-methyl-L-serine
NAS
NAS
Name:2-NAPHTHALENESULFONIC ACID
Formula:C10 H8 O3 S
SMILES:O=S(=O)(O)c2ccc1c(cccc1)c2
InChi:InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13)
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:naphthalene-2-sulfonic acid
NA
NA
Name:SODIUM ION
Formula:Na
SMILES:[Na+]
InChi:InChI=1S/Na/q+1
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:sodium
111
111
Name:(1N)-4-N-BUTOXYPHENYLSULFONYL-(2R)-N-HYDROXYCARBOXAMIDO-(4S)-METHANESULFONYLAMINO-PYRROLIDINE
Formula:C16 H25 N3 O7 S2
SMILES:O=S(=O)(c1ccc(OCCCC)cc1)N2C(C(=O)NO)CC(NS(=O)(=O)C)C2
InChi:InChI=1S/C16H25N3O7S2/c1-3-4-9-26-13-5-7-14(8-6-13)28(24,25)19-11-12(18-27(2,22)23)10-15(19)16(20)17-21/h5-8,12,15,18,21H,3-4,9-11H2,1-2H3,(H,17,20)/t12-,15+/m0/s1
Definition date:2000-11-07
Last modified:2011-06-04
Identifier:(4S)-1-[(4-butoxyphenyl)sulfonyl]-N-hydroxy-4-[(methylsulfonyl)amino]-D-prolinamide
183
183
Name:1-((2-HYDROXYETHOXY)METHYL)-5-(3-(BENZYLOXY)BENZYL)PYRIMIDINE-2,4(1H,3H)-DIONE
Formula:C21 H22 N2 O5
SMILES:O=C1C(=CN(C(=O)N1)COCCO)Cc3cccc(OCc2ccccc2)c3
InChi:InChI=1S/C21H22N2O5/c24-9-10-27-15-23-13-18(20(25)22-21(23)26)11-17-7-4-8-19(12-17)28-14-16-5-2-1-3-6-16/h1-8,12-13,24H,9-11,14-15H2,(H,22,25,26)
Definition date:2004-08-10
Last modified:2011-06-04
Identifier:5-[3-(benzyloxy)benzyl]-1-[(2-hydroxyethoxy)methyl]pyrimidine-2,4(1H,3H)-dione
7MP
7MP
Name:7-AMINO-1-METHYL-3-(2-METHYL-5-{[3-(TRIFLUOROMETHYL)BENZOYL]AMINO}PHENYL)-2-OXO-2,3-DIHYDROPYRIMIDO[4,5-D]PYRIMIDIN-1-IUM
Formula:C22 H18 F3 N6 O2
SMILES:FC(F)(F)c1cccc(c1)C(=O)Nc4cc(N3C(=O)[N+](=C2N=C(N=CC2=C3)N)C)c(cc4)C
InChi:InChI=1S/C22H17F3N6O2/c1-12-6-7-16(28-19(32)13-4-3-5-15(8-13)22(23,24)25)9-17(12)31-11-14-10-27-20(26)29-18(14)30(2)21(31)33/h3-11,26H,1-2H3,(H,28,32)/p+1
Definition date:2006-06-30
Last modified:2011-06-04
Identifier:7-amino-1-methyl-3-[2-methyl-5-({[3-(trifluoromethyl)phenyl]carbonyl}amino)phenyl]-2-oxo-2,3-dihydropyrimido[4,5-d]pyrimidin-1-ium
PL1
PL1
Name:COBALT (III)-DEGLYCOPEPLEOMYCIN
Formula:C48 H68 Co N17 O12 S2
SMILES:O=C(N)C(N)CNC(c1nc(N)c(c([n+]1[Co]OO)C(=O)NC(C(=O)NC(C)C(O)C(C(=O)NC(C(=O)NCCc2nc(cs2)c4nc(C(=O)NCCCNC(c3ccccc3)C)cs4)C(O)C)C)C(O)c5ncnc5)C)CC(=O)N
InChi:InChI=1S/C48H67N17O10S2.Co.H2O2/c1-22-35(62-42(65-40(22)51)29(16-33(50)67)57-17-28(49)41(52)70)46(74)64-37(39(69)30-18-53-21-58-30)47(75)59-25(4)38(68)23(2)43(71)63-36(26(5)66)45(73)56-15-12-34-60-32(20-76-34)48-61-31(19-77-48)44(72)55-14-9-13-54-24(3)27-10-7-6-8-11-27
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:For multi-component charged structures, a total zero charge is required!
BBB
BBB
Name:1-((2-HYDROXYETHOXY)METHYL)-5-(3-(BENZYLOXY)BENZYL)-6-HYDROXYPYRIMIDINE-2,4(1H,3H)-DIONE
Formula:C21 H22 N2 O6
SMILES:O=C1C(=C(O)N(C(=O)N1)COCCO)Cc3cccc(OCc2ccccc2)c3
InChi:InChI=1S/C21H22N2O6/c24-9-10-28-14-23-20(26)18(19(25)22-21(23)27)12-16-7-4-8-17(11-16)29-13-15-5-2-1-3-6-15/h1-8,11,24,26H,9-10,12-14H2,(H,22,25,27)
Definition date:2004-08-10
Last modified:2011-06-04
Identifier:5-[3-(benzyloxy)benzyl]-6-hydroxy-1-[(2-hydroxyethoxy)methyl]pyrimidine-2,4(1H,3H)-dione
BBH
BBH
Name:1-BENZYL-3-(4-METHOXY-BENZENESULFONYL)-6-OXO-HEXAHYDRO-PYRIMIDINE-4-CARBOXYLIC ACID HYDROXYAMIDE
Formula:C19 H21 N3 O6 S
SMILES:O=S(=O)(c1ccc(OC)cc1)N3C(C(=O)NO)CC(=O)N(Cc2ccccc2)C3
InChi:InChI=1S/C19H21N3O6S/c1-28-15-7-9-16(10-8-15)29(26,27)22-13-21(12-14-5-3-2-4-6-14)18(23)11-17(22)19(24)20-25/h2-10,17,25H,11-13H2,1H3,(H,20,24)/t17-/m1/s1
Definition date:1999-10-28
Last modified:2011-06-04
Identifier:(4R)-1-benzyl-N-hydroxy-3-[(4-methoxyphenyl)sulfonyl]-6-oxohexahydropyrimidine-4-carboxamide
3HX
3HX
Name:(4S)-N-{4-AMINO-5-[(2-AMINOETHYL)(HYDROXYAMINO]-PENTYL}-N'-NITROGUANIDINE
Formula:C8 H21 N7 O3
SMILES:[O-][N+](=O)NC(=[N@H])NCCCC(N)CN(O)CCN
InChi:InChI=1S/C8H21N7O3/c9-3-5-14(16)6-7(10)2-1-4-12-8(11)13-15(17)18/h7,16H,1-6,9-10H2,(H3,11,12,13)/t7-/m0/s1
Definition date:2006-08-07
Last modified:2011-06-04
Identifier:1-{(4S)-4-amino-5-[(2-aminoethyl)(hydroxy)amino]pentyl}-3-nitroguanidine
3O0
3O0
Name:{4-amino-2-[(4-chlorophenyl)amino]-1,3-thiazol-5-yl}(3-nitrophenyl)methanone
Formula:C16 H11 Cl N4 O3 S
SMILES:[O-][N+](=O)c1cccc(c1)C(=O)c2sc(nc2N)Nc3ccc(Cl)cc3
InChi:InChI=1S/C16H11ClN4O3S/c17-10-4-6-11(7-5-10)19-16-20-15(18)14(25-16)13(22)9-2-1-3-12(8-9)21(23)24/h1-8H,18H2,(H,19,20)
Definition date:2010-07-20
Last modified:2011-06-04
Identifier:{4-amino-2-[(4-chlorophenyl)amino]-1,3-thiazol-5-yl}(3-nitrophenyl)methanone

236371

数据于2025-05-21公开中

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