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1JS
1JS
Name:N~1~-hydroxy-N~5~-(3-hydroxypropyl)-N~2~-[4-(phenylethynyl)benzoyl]-L-glutamamide
Formula:C23 H25 N3 O5
SMILES:O=C(NC(C(=O)NO)CCC(=O)NCCCO)c2ccc(C#Cc1ccccc1)cc2
InChi:InChI=1S/C23H25N3O5/c27-16-4-15-24-21(28)14-13-20(23(30)26-31)25-22(29)19-11-9-18(10-12-19)8-7-17-5-2-1-3-6-17/h1-3,5-6,9-12,20,27,31H,4,13-16H2,(H,24,28)(H,25,29)(H,26,30)/t20-/m0/s1
Definition date:2013-02-20
Last modified:2013-03-29
Release date:2013-04-03
Identifier:N~1~-hydroxy-N~5~-(3-hydroxypropyl)-N~2~-[4-(phenylethynyl)benzoyl]-L-glutamamide
M76
M76
Name:N-(4-fluorobenzyl)-2,3-dihydroxy-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
Formula:C17 H13 F N2 O4
SMILES:Fc1ccc(cc1)CNC(=O)C2=C(O)N(O)C(=O)c3ccccc23
InChi:InChI=1S/C17H13FN2O4/c18-11-7-5-10(6-8-11)9-19-15(21)14-12-3-1-2-4-13(12)16(22)20(24)17(14)23/h1-8,23-24H,9H2,(H,19,21)
Definition date:2013-01-16
Last modified:2013-03-29
Release date:2013-04-03
Identifier:N-(4-fluorobenzyl)-2,3-dihydroxy-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
BNU
BNU
Name:6-bromo-1-ethyl-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid
Formula:C16 H18 Br N3 O3
SMILES:O=C(O)C2=CN(c1cc(c(Br)cc1C2=O)N3CCNCC3)CC
InChi:InChI=1S/C16H18BrN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23)
Definition date:2012-09-05
Last modified:2013-03-29
Release date:2013-04-03
Identifier:6-bromo-1-ethyl-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid
8TO
8TO
Name:(4E,6E,8S,9R,10E,12R,13R,14S,16R)-19-{[2-(dimethylamino)ethyl]amino}-13-hydroxy-8,14-dimethoxy-4,10,12,16,21-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate
Formula:C33 H50 N4 O8
SMILES:O=C1C(NCCN(C)C)=C2C(=O)C(=C1C)NC(=O)C(=CC=CC(OC)C(OC(=O)N)C(=CC(C)C(O)C(OC)CC(C)C2)C)C
InChi:InChI=1S/C33H54N4O8/c1-18-15-23-27(35-13-14-37(6)7)29(39)22(5)26(30(23)40)36-32(41)19(2)11-10-12-24(43-8)31(45-33(34)42)21(4)17-20(3)28(38)25(16-18)44-9/h10-11,18,20,22-28,31,35,38H,2,4,12-17H2,1,3,5-9H3,(H2,34,42)(H,36,41)/b11-10+/t18-,20-,22?,23+,24+,25+,26+,27-,28-,31-/m1/s1
Definition date:2012-05-01
Last modified:2013-03-29
Release date:2013-04-03
Identifier:(4E,6E,8S,9R,10E,12R,13R,14S,16R)-19-{[2-(dimethylamino)ethyl]amino}-13-hydroxy-8,14-dimethoxy-4,10,12,16,21-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate
DVN
DVN
Name:[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3S,4R,5S)-3,4,5-tris(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
Formula:C15 H24 N5 O17 P3
SMILES:O=P(O)(O)OC3C(O)C(OC3n1c2ncnc(N)c2nc1)COP(=O)(O)OP(=O)(O)OCC4OC(O)C(O)C4O
InChi:InChI=1S/C15H24N5O17P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-11(36-38(25,26)27)9(22)6(34-14)2-33-40(30,31)37-39(28,29)32-1-5-8(21)10(23)15(24)35-5/h3-6,8-11,14-15,21-24H,1-2H2,(H,28,29)(H,30,31)(H2,16,17,18)(H2,25,26,27)/t5-,6-,8-,9-,10-,11-,14-,15+/m1/s1
Definition date:2012-06-12
Last modified:2013-03-29
Release date:2013-04-03
Identifier:[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)tetrahydrofuran-2-yl]methyl [(2R,3S,4R,5S)-3,4,5-trihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)
AG9
AG9
Name:AGMATIDINE
Formula:C14 H30 N7 O7 P
SMILES:[O-]P([O-])(=O)OCC2OC([n+]1c(nc(N)cc1)NCCCCNC(=[NH2+])N)C(O)C2O
InChi:InChI=1S/C14H26N7O7P/c15-9-3-6-21(14(20-9)19-5-2-1-4-18-13(16)17)12-11(23)10(22)8(28-12)7-27-29(24,25)26/h3,6,8,10-12,22-23H,1-2,4-5,7H2,(H8,15,16,17,18,19,20,24,25,26)/t8-,10-,11-,12-/m1/s1
Definition date:2013-02-14
Last modified:2013-03-29
Release date:2013-04-03
Identifier:4-amino-2-[(4-{[amino(iminio)methyl]amino}butyl)amino]-1-(5-O-phosphonato-beta-D-ribofuranosyl)pyrimidin-1-ium
UBD
UBD
Name:URIDINE 3',5'-BIS(DIHYDROGEN PHOSPHATE)
Formula:C9 H14 N2 O12 P2
SMILES:O=C1NC(=O)N(C=C1)C2OC(C(OP(=O)(O)O)C2O)COP(=O)(O)O
InChi:InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(14)10-5)8-6(13)7(23-25(18,19)20)4(22-8)3-21-24(15,16)17/h1-2,4,6-8,13H,3H2,(H,10,12,14)(H2,15,16,17)(H2,18,19,20)/t4-,6-,7-,8-/m1/s1
Definition date:2007-06-07
Last modified:2013-03-22
Release date:2013-03-27
Identifier:uridine 3',5'-bis(dihydrogen phosphate)
NU7
NU7
Name:N-{[1-methyl-4-(4-phenyl-1,3-thiazol-2-yl)piperidin-4-yl]methyl}-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
Formula:C26 H24 F3 N5 O2 S
SMILES:FC(F)(F)c1nc(no1)c2cccc(c2)C(=O)NCC5(c3nc(cs3)c4ccccc4)CCN(C)CC5
InChi:InChI=1S/C26H24F3N5O2S/c1-34-12-10-25(11-13-34,24-31-20(15-37-24)17-6-3-2-4-7-17)16-30-22(35)19-9-5-8-18(14-19)21-32-23(36-33-21)26(27,28)29/h2-9,14-15H,10-13,16H2,1H3,(H,30,35)
Definition date:2013-02-18
Last modified:2013-03-22
Release date:2013-03-27
Identifier:N-{[1-methyl-4-(4-phenyl-1,3-thiazol-2-yl)piperidin-4-yl]methyl}-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
NU9
NU9
Name:N-{[4-(4-phenyl-1,3-thiazol-2-yl)tetrahydro-2H-pyran-4-yl]methyl}-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
Formula:C25 H21 F3 N4 O3 S
SMILES:FC(F)(F)c1nc(no1)c2cccc(c2)C(=O)NCC5(c3nc(cs3)c4ccccc4)CCOCC5
InChi:InChI=1S/C25H21F3N4O3S/c26-25(27,28)22-31-20(32-35-22)17-7-4-8-18(13-17)21(33)29-15-24(9-11-34-12-10-24)23-30-19(14-36-23)16-5-2-1-3-6-16/h1-8,13-14H,9-12,15H2,(H,29,33)
Definition date:2013-02-18
Last modified:2013-03-22
Release date:2013-03-27
Identifier:N-{[4-(4-phenyl-1,3-thiazol-2-yl)tetrahydro-2H-pyran-4-yl]methyl}-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
SV2
SV2
Name:[{2-[(guanine-9-yl)methyl]propane-1,3-diyl}bis(oxymethylene)]bis(phosphonic acid)
Formula:C11 H19 N5 O9 P2
SMILES:O=P(O)(O)COCC(COCP(=O)(O)O)Cn1c2NC(=NC(=O)c2nc1)N
InChi:InChI=1S/C11H19N5O9P2/c12-11-14-9-8(10(17)15-11)13-4-16(9)1-7(2-24-5-26(18,19)20)3-25-6-27(21,22)23/h4,7H,1-3,5-6H2,(H2,18,19,20)(H2,21,22,23)(H3,12,14,15,17)
Definition date:2013-02-20
Last modified:2013-03-22
Release date:2013-03-27
Identifier:[{2-[(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)methyl]propane-1,3-diyl}bis(oxymethanediyl)]bis(phosphonic acid)
KH3
KH3
Name:5'-{[(3S)-3-amino-3-carboxypropyl][2-(hexylamino)ethyl]amino}-5'-deoxyadenosine
Formula:C22 H38 N8 O5
SMILES:O=C(O)C(N)CCN(CCNCCCCCC)CC3OC(n2cnc1c(ncnc12)N)C(O)C3O
InChi:InChI=1S/C22H38N8O5/c1-2-3-4-5-7-25-8-10-29(9-6-14(23)22(33)34)11-15-17(31)18(32)21(35-15)30-13-28-16-19(24)26-12-27-20(16)30/h12-15,17-18,21,25,31-32H,2-11,23H2,1H3,(H,33,34)(H2,24,26,27)/t14-,15+,17+,18+,21+/m0/s1
Definition date:2012-08-01
Last modified:2013-03-22
Release date:2013-03-27
Identifier:5'-{[(3S)-3-amino-3-carboxypropyl][2-(hexylamino)ethyl]amino}-5'-deoxyadenosine
0NP
0NP
Name:2',3'-dideoxy-2'-fluoro-3'-triaza-1,2-dien-2-ium-1-yluridine
Formula:C9 H11 F N5 O4
SMILES:O=C1NC(=O)N(C=C1)C2OC(C(N=[N+]=[N@H])C2F)CO
InChi:InChI=1S/C9H10FN5O4/c10-6-7(13-14-11)4(3-16)19-8(6)15-2-1-5(17)12-9(15)18/h1-2,4,6-8,11,16H,3H2/p+1/t4-,6-,7-,8-/m1/s1
Definition date:2012-03-23
Last modified:2013-03-22
Release date:2013-03-27
Identifier:2',3'-dideoxy-2'-fluoro-3'-triaza-1,2-dien-2-ium-1-yluridine
0R5
0R5
Name:2'-deoxy-5-[(4-ethynylphenyl)ethynyl]uridine 5'-(tetrahydrogen triphosphate)
Formula:C19 H19 N2 O14 P3
SMILES:O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(N2C(=O)NC(=O)C(C#Cc1ccc(C#C)cc1)=C2)CC3O
InChi:InChI=1S/C19H19N2O14P3/c1-2-12-3-5-13(6-4-12)7-8-14-10-21(19(24)20-18(14)23)17-9-15(22)16(33-17)11-32-37(28,29)35-38(30,31)34-36(25,26)27/h1,3-6,10,15-17,22H,9,11H2,(H,28,29)(H,30,31)(H,20,23,24)(H2,25,26,27)/t15-,16+,17+/m0/s1
Definition date:2012-04-26
Last modified:2013-03-22
Release date:2013-03-27
Identifier:2'-deoxy-5-[(4-ethynylphenyl)ethynyl]uridine 5'-(tetrahydrogen triphosphate)
0R6
0R6
Name:2'-deoxy-5-[(4-ethynylphenyl)ethynyl]cytidine 5'-(tetrahydrogen triphosphate)
Formula:C19 H20 N3 O13 P3
SMILES:O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(N2C(=O)N=C(N)C(C#Cc1ccc(C#C)cc1)=C2)CC3O
InChi:InChI=1S/C19H20N3O13P3/c1-2-12-3-5-13(6-4-12)7-8-14-10-22(19(24)21-18(14)20)17-9-15(23)16(33-17)11-32-37(28,29)35-38(30,31)34-36(25,26)27/h1,3-6,10,15-17,23H,9,11H2,(H,28,29)(H,30,31)(H2,20,21,24)(H2,25,26,27)/t15-,16+,17+/m0/s1
Definition date:2012-04-27
Last modified:2013-03-22
Release date:2013-03-27
Identifier:2'-deoxy-5-[(4-ethynylphenyl)ethynyl]cytidine 5'-(tetrahydrogen triphosphate)
14Q
14Q
Name:5-{3-[3-(1,3-benzodioxol-5-yl)-5-methoxyphenyl]prop-1-yn-1-yl}-6-ethylpyrimidine-2,4-diamine
Formula:C23 H22 N4 O3
SMILES:O1c2ccc(cc2OC1)c3cc(cc(OC)c3)CC#Cc4c(nc(nc4N)N)CC
InChi:InChI=1S/C23H22N4O3/c1-3-19-18(22(24)27-23(25)26-19)6-4-5-14-9-16(11-17(10-14)28-2)15-7-8-20-21(12-15)30-13-29-20/h7-12H,3,5,13H2,1-2H3,(H4,24,25,26,27)
Definition date:2012-10-08
Last modified:2013-03-22
Release date:2013-03-27
Identifier:5-{3-[3-(1,3-benzodioxol-5-yl)-5-methoxyphenyl]prop-1-yn-1-yl}-6-ethylpyrimidine-2,4-diamine
15Q
15Q
Name:2-chloro-3'-fluoro-3-[(E)-(hydroxyimino)methyl]biphenyl-4,4'-diol
Formula:C13 H9 Cl F N O3
SMILES:Clc2c(c(O)ccc2c1cc(F)c(O)cc1)C=NO
InChi:InChI=1S/C13H9ClFNO3/c14-13-8(2-4-11(17)9(13)6-16-19)7-1-3-12(18)10(15)5-7/h1-6,17-19H/b16-6+
Definition date:2013-01-28
Last modified:2013-03-22
Release date:2013-03-27
Identifier:2-chloro-3'-fluoro-3-[(E)-(hydroxyimino)methyl]biphenyl-4,4'-diol
15R
15R
Name:(9aR)-1-[(1-{2-fluoro-5-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]benzoyl}piperidin-4-yl)carbonyl]-1,2,3,8,9,9a-hexahydro-7H-benzo[de][1,7]naphthyridin-7-one
Formula:C33 H30 F N5 O4
SMILES:O=C7c1cccc6c1C(N(C(=O)C5CCN(C(=O)c2c(F)ccc(c2)CC4=NNC(=O)c3c4cccc3)CC5)CC6)CN7
InChi:InChI=1S/C33H30FN5O4/c34-26-9-8-19(17-27-22-5-1-2-6-23(22)31(41)37-36-27)16-25(26)33(43)38-13-10-21(11-14-38)32(42)39-15-12-20-4-3-7-24-29(20)28(39)18-35-30(24)40/h1-9,16,21,28H,10-15,17-18H2,(H,35,40)(H,37,41)/t28-/m0/s1
Definition date:2012-10-16
Last modified:2013-03-22
Release date:2013-03-27
Identifier:(9aR)-1-[(1-{2-fluoro-5-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]benzoyl}piperidin-4-yl)carbonyl]-1,2,3,8,9,9a-hexahydro-7H-benzo[de][1,7]naphthyridin-7-one
1DH
1DH
Name:5-chloro-1,3-thiazol-2-amine
Formula:C3 H3 Cl N2 S
SMILES:Clc1sc(nc1)N
InChi:InChI=1S/C3H3ClN2S/c4-2-1-6-3(5)7-2/h1H,(H2,5,6)
Definition date:2012-12-11
Last modified:2013-03-22
Release date:2013-03-27
Identifier:5-chloro-1,3-thiazol-2-amine
1DJ
1DJ
Name:(1R)-1-phenylprop-2-yn-1-ol
Formula:C9 H8 O
SMILES:C(#C)C(O)c1ccccc1
InChi:InChI=1S/C9H8O/c1-2-9(10)8-6-4-3-5-7-8/h1,3-7,9-10H/t9-/m1/s1
Definition date:2012-12-11
Last modified:2013-03-22
Release date:2013-03-27
Identifier:(1R)-1-phenylprop-2-yn-1-ol
1DQ
1DQ
Name:5-(trifluoromethyl)-1H-imidazole
Formula:C4 H3 F3 N2
SMILES:FC(F)(F)c1cncn1
InChi:InChI=1S/C4H3F3N2/c5-4(6,7)3-1-8-2-9-3/h1-2H,(H,8,9)
Definition date:2012-12-13
Last modified:2013-03-22
Release date:2013-03-27
Identifier:5-(trifluoromethyl)-1H-imidazole
1DU
1DU
Name:2-(1H-pyrazol-1-yl)ethanol
Formula:C5 H8 N2 O
SMILES:OCCn1nccc1
InChi:InChI=1S/C5H8N2O/c8-5-4-7-3-1-2-6-7/h1-3,8H,4-5H2
Definition date:2012-12-13
Last modified:2013-03-22
Release date:2013-03-27
Identifier:2-(1H-pyrazol-1-yl)ethanol
1DV
1DV
Name:5-methyl-3-(trifluoromethyl)-1H-pyrazole
Formula:C5 H5 F3 N2
SMILES:FC(F)(F)c1nnc(c1)C
InChi:InChI=1S/C5H5F3N2/c1-3-2-4(10-9-3)5(6,7)8/h2H,1H3,(H,9,10)
Definition date:2012-12-13
Last modified:2013-03-22
Release date:2013-03-27
Identifier:5-methyl-3-(trifluoromethyl)-1H-pyrazole
1DW
1DW
Name:2-bromo-5-hydroxybenzaldehyde
Formula:C7 H5 Br O2
SMILES:O=Cc1cc(O)ccc1Br
InChi:InChI=1S/C7H5BrO2/c8-7-2-1-6(10)3-5(7)4-9/h1-4,10H
Definition date:2012-12-13
Last modified:2013-03-22
Release date:2013-03-27
Identifier:2-bromo-5-hydroxybenzaldehyde
1GJ
1GJ
Name:4-[2-benzyl-7-(trifluoromethyl)-2H-indazol-3-yl]benzene-1,3-diol
Formula:C21 H15 F3 N2 O2
SMILES:FC(F)(F)c2cccc3c(c1ccc(O)cc1O)n(nc23)Cc4ccccc4
InChi:InChI=1S/C21H15F3N2O2/c22-21(23,24)17-8-4-7-16-19(17)25-26(12-13-5-2-1-3-6-13)20(16)15-10-9-14(27)11-18(15)28/h1-11,27-28H,12H2
Definition date:2013-01-25
Last modified:2013-03-22
Release date:2013-03-27
Identifier:4-[2-benzyl-7-(trifluoromethyl)-2H-indazol-3-yl]benzene-1,3-diol
1GM
1GM
Name:4-[2-ethyl-7-(trifluoromethyl)-2H-indazol-3-yl]benzene-1,3-diol
Formula:C16 H13 F3 N2 O2
SMILES:FC(F)(F)c2cccc3c(c1ccc(O)cc1O)n(nc23)CC
InChi:InChI=1S/C16H13F3N2O2/c1-2-21-15(10-7-6-9(22)8-13(10)23)11-4-3-5-12(14(11)20-21)16(17,18)19/h3-8,22-23H,2H2,1H3
Definition date:2013-01-25
Last modified:2013-03-22
Release date:2013-03-27
Identifier:4-[2-ethyl-7-(trifluoromethyl)-2H-indazol-3-yl]benzene-1,3-diol

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数据于2024-08-07公开中

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