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ICB
ICB
Name:1H-indole-2-carboxylic acid
Formula:C9 H7 N O2
SMILES:O=C(O)c2cc1ccccc1n2
InChi:InChI=1S/C9H7NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h1-5,10H,(H,11,12)
Definition date:2014-05-21
Last modified:2016-03-11
Release date:2016-03-16
Identifier:1H-indole-2-carboxylic acid
Z47
Z47
Name:(2R,3S,4R,5S,6R)-2-(HYDROXYMETHYL)-6-[3-(NAPHTHALEN-1-YL)PROPYL]OXANE-3,4,5-TRIOL
Formula:C19 H24 O5
SMILES:OC[CH]1O[CH](CCCc2cccc3ccccc23)[CH](O)[CH](O)[CH]1O
InChi:InChI=1S/C19H24O5/c20-11-16-18(22)19(23)17(21)15(24-16)10-4-8-13-7-3-6-12-5-1-2-9-14(12)13/h1-3,5-7,9,15-23H,4,8,10-11H2/t15-,16+,17+,18-,19+/m0/s1
Definition date:2015-08-10
Last modified:2016-03-04
Release date:2016-03-09
Identifier:(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(3-naphthalen-1-ylpropyl)oxane-3,4,5-triol
VVA
VVA
Name:2-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}ethyl heptadecanoate
Formula:C21 H44 N O6 P
SMILES:O=P(OCCN)(O)OCCOC(CCCCCCCCCCCCCCCC)=O
InChi:InChI=1S/C21H44NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(23)26-19-20-28-29(24,25)27-18-17-22/h2-20,22H2,1H3,(H,24,25)
Definition date:2016-02-01
Last modified:2016-03-04
Release date:2016-03-09
Identifier:2-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}ethyl heptadecanoate
Y6W
Y6W
Name:[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl hydrogen (S)-{3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]propyl}phosphonate
Formula:C18 H29 N2 O13 P
SMILES:C1(OC(C(C(C1O)O)O)CO)CCCP(OCC3C(C(C(N2C(=O)NC(C=C2)=O)O3)O)O)(O)=O
InChi:InChI=1S/C18H29N2O13P/c21-6-9-13(24)15(26)12(23)8(32-9)2-1-5-34(29,30)31-7-10-14(25)16(27)17(33-10)20-4-3-11(22)19-18(20)28/h3-4,8-10,12-17,21,23-27H,1-2,5-7H2,(H,29,30)(H,19,22,28)/t8-,9-,10-,12+,13+,14-,15-,16-,17-/m1/s1
Definition date:2016-02-04
Last modified:2016-03-04
Release date:2016-03-09
Identifier:[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl hydrogen (S)-{3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]propyl}phosphonate (non-preferred name)
VNY
VNY
Name:PARA-BIPHENYL METHYLENE C-LINKED MANNOSIDE
Formula:C21 H24 O5
SMILES:CC(=C[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)c2ccc(cc2)c3ccccc3
InChi:InChI=1S/C21H24O5/c1-13(11-17-19(23)21(25)20(24)18(12-22)26-17)14-7-9-16(10-8-14)15-5-3-2-4-6-15/h2-11,17-25H,12H2,1H3/b13-11+/t17-,18-,19-,20-,21-/m1/s1
Definition date:2015-07-27
Last modified:2016-03-04
Release date:2016-03-09
Identifier:(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(E)-2-(4-phenylphenyl)prop-1-enyl]oxane-3,4,5-triol
UV4
UV4
Name:3-(benzoylamino)-N-oxobenzamide
Formula:C14 H10 N2 O3
SMILES:c1ccc(C(=O)N=O)cc1NC(=O)c2ccccc2
InChi:InChI=1S/C14H10N2O3/c17-13(10-5-2-1-3-6-10)15-12-8-4-7-11(9-12)14(18)16-19/h1-9H,(H,15,17)
Definition date:2016-01-26
Last modified:2016-03-04
Release date:2016-03-09
Identifier:3-(benzoylamino)-N-oxobenzamide
7BG
7BG
Name:2-amino-7-benzyl-9-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranosyl)-6-oxo-6,9-dihydro-1H-purin-7-ium
Formula:C17 H20 F N5 O7 P
SMILES:OP(OCC1C(C(C(O1)n2c[n+](c3c2N=C(N)NC3=O)Cc4ccccc4)F)O)(=O)O
InChi:InChI=1S/C17H19FN5O7P/c18-11-13(24)10(7-29-31(26,27)28)30-16(11)23-8-22(6-9-4-2-1-3-5-9)12-14(23)20-17(19)21-15(12)25/h1-5,8,10-11,13,16,24H,6-7H2,(H4-,19,20,21,25,26,27,28)/p+1/t10-,11+,13-,16-/m1/s1
Definition date:2015-03-16
Last modified:2016-03-04
Release date:2016-03-09
Identifier:2-amino-7-benzyl-9-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranosyl)-6-oxo-6,9-dihydro-1H-purin-7-ium
48F
48F
Name:[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3R)-2,3,5-tris(oxidanyl)-4-oxidanylidene-pentyl] hydrogen phosphate
Formula:C15 H23 N5 O14 P2
SMILES:O=C(CO)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
InChi:InChI=1S/C15H23N5O14P2/c16-13-9-14(18-4-17-13)20(5-19-9)15-12(26)11(25)8(33-15)3-32-36(29,30)34-35(27,28)31-2-7(23)10(24)6(22)1-21/h4-5,7-8,10-12,15,21,23-26H,1-3H2,(H,27,28)(H,29,30)(H2,16,17,18)/t7-,8-,10+,11-,12-,15-/m1/s1
Definition date:2015-02-12
Last modified:2016-03-04
Release date:2016-03-09
Identifier:[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3R)-2,3,5-trihydroxy-4-oxopentyl dihydrogen diphosphate (non-preferred name)
48H
48H
Name:2-[(E)-[(4R)-5-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-3-oxidanylidene-pentan-2-ylidene]amino]ethanoic acid
Formula:C17 H24 N6 O14 P2
SMILES:O=C(O)C/N=C(/C(=O)C(O)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C
InChi:InChI=1S/C17H24N6O14P2/c1-7(19-2-10(25)26)12(27)8(24)3-34-38(30,31)37-39(32,33)35-4-9-13(28)14(29)17(36-9)23-6-22-11-15(18)20-5-21-16(11)23/h5-6,8-9,13-14,17,24,28-29H,2-4H2,1H3,(H,25,26)(H,30,31)(H,32,33)(H2,18,20,21)/b19-7+/t8-,9-,13-,14-,17-/m1/s1
Definition date:2015-02-12
Last modified:2016-03-04
Release date:2016-03-09
Identifier:(3R,5R,8R,10E)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-3,5,8-trihydroxy-10-methyl-9-oxo-2,4,6-trioxa-11-aza-3,5-diphosphatridec-10-en-13-oic acid 3,5-dioxide (non-preferred name)
48N
48N
Name:(2E)-2-[(2S,4R)-5-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-3-oxidanylidene-pentan-2-yl]iminoethanoic acid
Formula:C17 H24 N6 O14 P2
SMILES:O=C(O)/C=N/C(C(=O)C(O)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C
InChi:InChI=1S/C17H24N6O14P2/c1-7(19-2-10(25)26)12(27)8(24)3-34-38(30,31)37-39(32,33)35-4-9-13(28)14(29)17(36-9)23-6-22-11-15(18)20-5-21-16(11)23/h2,5-9,13-14,17,24,28-29H,3-4H2,1H3,(H,25,26)(H,30,31)(H,32,33)(H2,18,20,21)/b19-2+/t7-,8+,9+,13+,14+,17+/m0/s1
Definition date:2015-02-12
Last modified:2016-03-04
Release date:2016-03-09
Identifier:(3R,5R,8R,10S,11E)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-3,5,8-trihydroxy-10-methyl-9-oxo-2,4,6-trioxa-11-aza-3,5-diphosphatridec-11-en-13-oic acid 3,5-dioxide (non-preferred name)
48Y
48Y
Name:(1R,2S)-1-hydroxybutane-1,2,4-tricarboxylic acid
Formula:C7 H10 O7
SMILES:O=C(O)C(CCC(=O)O)C(O)C(=O)O
InChi:InChI=1S/C7H10O7/c8-4(9)2-1-3(6(11)12)5(10)7(13)14/h3,5,10H,1-2H2,(H,8,9)(H,11,12)(H,13,14)/t3-,5+/m0/s1
Definition date:2015-02-15
Last modified:2016-03-04
Release date:2016-03-09
Identifier:(1R,2S)-1-hydroxybutane-1,2,4-tricarboxylic acid
NS8
NS8
Name:trans beta nitrostyrene
Formula:C8 H7 N O2
SMILES:[O-][N+]([C@H]=Cc1ccccc1)=O
InChi:InChI=1S/C8H7NO2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H/b7-6+
Definition date:2015-07-16
Last modified:2016-03-04
Release date:2016-03-09
Identifier:[(E)-2-nitroethenyl]benzene
5EM
5EM
Name:N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]benzamide
Formula:C22 H22 N4 O3
SMILES:c2c(C(NC(C(C)(N)C)C(=O)NO)=O)ccc(C#CC#Cc1ccc(cc1)N)c2
InChi:InChI=1S/C22H22N4O3/c1-22(2,24)19(21(28)26-29)25-20(27)17-11-7-15(8-12-17)5-3-4-6-16-9-13-18(23)14-10-16/h7-14,19,29H,23-24H2,1-2H3,(H,25,27)(H,26,28)/t19-/m1/s1
Definition date:2015-09-16
Last modified:2016-03-04
Release date:2016-03-09
Identifier:N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]benzamide
5EN
5EN
Name:4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]-N-[(2S,3S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide
Formula:C22 H19 F2 N3 O4
SMILES:c2cc(C#CC#Cc1ccc(N)cc1)ccc2C(NC(C(C(F)F)(O)C)C(=O)NO)=O
InChi:InChI=1S/C22H19F2N3O4/c1-22(30,21(23)24)18(20(29)27-31)26-19(28)16-10-6-14(7-11-16)4-2-3-5-15-8-12-17(25)13-9-15/h6-13,18,21,30-31H,25H2,1H3,(H,26,28)(H,27,29)/t18-,22+/m1/s1
Definition date:2015-09-16
Last modified:2016-03-04
Release date:2016-03-09
Identifier:4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]-N-[(2S,3S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide
5EP
5EP
Name:N~2~-{4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]benzoyl}-N-hydroxy-L-isoleucinamide
Formula:C23 H23 N3 O3
SMILES:c2c(C(NC(C(CC)C)C(=O)NO)=O)ccc(C#CC#Cc1ccc(cc1)N)c2
InChi:InChI=1S/C23H23N3O3/c1-3-16(2)21(23(28)26-29)25-22(27)19-12-8-17(9-13-19)6-4-5-7-18-10-14-20(24)15-11-18/h8-16,21,29H,3,24H2,1-2H3,(H,25,27)(H,26,28)/t16-,21-/m0/s1
Definition date:2015-09-16
Last modified:2016-03-04
Release date:2016-03-09
Identifier:N~2~-{4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]benzoyl}-N-hydroxy-L-isoleucinamide
52Y
52Y
Name:methyl (2Z)-cyano[3-(3-fluoro-4'-methoxybiphenyl-4-yl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate
Formula:C20 H15 F N2 O4 S
SMILES:COc3ccc(c1ccc(c(c1)F)N2/C(SCC2=O)=C(/C(=O)OC)C#N)cc3
InChi:InChI=1S/C20H15FN2O4S/c1-26-14-6-3-12(4-7-14)13-5-8-17(16(21)9-13)23-18(24)11-28-19(23)15(10-22)20(25)27-2/h3-9H,11H2,1-2H3/b19-15-
Definition date:2015-03-11
Last modified:2016-03-04
Release date:2016-03-09
Identifier:methyl (2Z)-cyano[3-(3-fluoro-4'-methoxybiphenyl-4-yl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate
60R
60R
Name:6-[(~{E})-(3-fluoranyl-6~{H}-benzo[c][1]benzoxepin-11-ylidene)methyl]-4~{H}-1,4-benzoxazin-3-one
Formula:C23 H16 F N O3
SMILES:Fc1ccc2c(OCc3ccccc3C2=Cc4ccc5OCC(=O)Nc5c4)c1
InChi:InChI=1S/C23H16FNO3/c24-16-6-7-18-19(17-4-2-1-3-15(17)12-27-22(18)11-16)9-14-5-8-21-20(10-14)25-23(26)13-28-21/h1-11H,12-13H2,(H,25,26)/b19-9+
Definition date:2016-01-12
Last modified:2016-03-04
Release date:2016-03-09
Identifier:6-[(~{E})-(3-fluoranyl-6~{H}-benzo[c][1]benzoxepin-11-ylidene)methyl]-4~{H}-1,4-benzoxazin-3-one
66S
66S
Name:S-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] octanethioate
Formula:C19 H37 N2 O8 P S
SMILES:P(=O)(O)(OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCC)O
InChi:InChI=1S/C19H37N2O8PS/c1-4-5-6-7-8-9-16(23)31-13-12-20-15(22)10-11-21-18(25)17(24)19(2,3)14-29-30(26,27)28/h17,24H,4-14H2,1-3H3,(H,20,22)(H,21,25)(H2,26,27,28)/t17-/m0/s1
Definition date:2016-02-08
Last modified:2016-03-04
Release date:2016-03-09
Identifier:S-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] octanethioate
67A
67A
Name:3-(1-phenyl-1H-pyrazol-5-yl)-1-[3-(trifluoromethoxy)phenyl]pyridazin-4(1H)-one
Formula:C20 H13 F3 N4 O2
SMILES:N1=C(C(=O)C=CN1c2cc(ccc2)OC(F)(F)F)c4n(c3ccccc3)ncc4
InChi:InChI=1S/C20H13F3N4O2/c21-20(22,23)29-16-8-4-7-15(13-16)26-12-10-18(28)19(25-26)17-9-11-24-27(17)14-5-2-1-3-6-14/h1-13H
Definition date:2016-02-10
Last modified:2016-03-04
Release date:2016-03-09
Identifier:3-(1-phenyl-1H-pyrazol-5-yl)-1-[3-(trifluoromethoxy)phenyl]pyridazin-4(1H)-one
38Y
38Y
Name:3-(AMINOMETHYL)-4-BROMO-7-ETHOXYBENZO[C][1,2]OXABOROL-1(3H)-OL-MODIFIED ADENOSINE
Formula:C20 H25 B Br N6 O9 P
SMILES:Brc1ccc(OCC)cc1C(OB4OC5C(OC(n2c3ncnc(N)c3nc2)C5O4)COP(=O)(O)O)CN
InChi:InChI=1S/C20H25BBrN6O9P/c1-2-32-10-3-4-12(22)11(5-10)13(6-23)35-21-36-16-14(7-33-38(29,30)31)34-20(17(16)37-21)28-9-27-15-18(24)25-8-26-19(15)28/h3-5,8-9,13-14,16-17,20H,2,6-7,23H2,1H3,(H2,24,25,26)(H2,29,30,31)/t13-,14-,16-,17-,20-/m1/s1
Definition date:2015-02-03
Last modified:2016-03-04
Release date:2016-03-09
Identifier:[(3aS,4R,6R,6aR)-2-[(1S)-2-amino-1-(2-bromo-5-ethoxyphenyl)ethoxy]-6-(6-amino-9H-purin-9-yl)tetrahydrofuro[3,4-d][1,3,2]dioxaborol-4-yl]methyl dihydrogen phosphate
8L8
8L8
Name:(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(Z)-3-(4-phenylphenyl)prop-2-enyl]oxane-3,4,5-triol
Formula:C21 H24 O5
SMILES:OC[CH]1O[CH](CC=Cc2ccc(cc2)c3ccccc3)[CH](O)[CH](O)[CH]1O
InChi:InChI=1S/C21H24O5/c22-13-18-20(24)21(25)19(23)17(26-18)8-4-5-14-9-11-16(12-10-14)15-6-2-1-3-7-15/h1-7,9-12,17-25H,8,13H2/b5-4-/t17-,18-,19-,20-,21-/m1/s1
Definition date:2015-07-31
Last modified:2016-03-04
Release date:2016-03-09
Identifier:(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(Z)-3-(4-phenylphenyl)prop-2-enyl]oxane-3,4,5-triol
AY1
AY1
Name:[(2R,3S,6S,7R,8R)-3-[(3-formamido-2-oxidanyl-phenyl)carbonylamino]-8-hexyl-2,6-dimethyl-4,9-bis(oxidanylidene)-1,5-dioxonan-7-yl] 2-methylpropanoate
Formula:C27 H38 N2 O9
SMILES:C(Nc1c(c(ccc1)C(=O)NC2C(OC(C(C(C(=O)OC2C)CCCCCC)OC(=O)C(C)C)C)=O)O)=O
InChi:InChI=1S/C27H38N2O9/c1-6-7-8-9-11-19-23(38-25(33)15(2)3)17(5)37-27(35)21(16(4)36-26(19)34)29-24(32)18-12-10-13-20(22(18)31)28-14-30/h10,12-17,19,21,23,31H,6-9,11H2,1-5H3,(H,28,30)(H,29,32)/t16-,17+,19-,21+,23+/m1/s1
Definition date:2004-01-13
Last modified:2016-03-04
Identifier:(2R,3S,6S,7R,8R)-3-{[3-(formylamino)-2-hydroxybenzoyl]amino}-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl 2-methylpropanoate (non-preferred name)
GGE
GGE
Name:(1S,2R)-1-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propane-1,3-diol
Formula:C17 H20 O6
SMILES:O(c1ccccc1OC)C(CO)C(O)c2ccc(O)c(OC)c2
InChi:InChI=1S/C17H20O6/c1-21-13-5-3-4-6-14(13)23-16(10-18)17(20)11-7-8-12(19)15(9-11)22-2/h3-9,16-20H,10H2,1-2H3/t16-,17+/m1/s1
Definition date:2015-02-20
Last modified:2016-03-04
Release date:2016-03-09
Identifier:(1S,2R)-1-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propane-1,3-diol
5LO
5LO
Name:4-[(11S,15R)-4,4,7,7-Tetramethyl-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,8-trien-11-yl]benzoic acid
Formula:C26 H30 O3
SMILES:CC1(C)CCC(C)(C)c2cc3c(O[CH]4CCC[C]34c5ccc(cc5)C(O)=O)cc12
InChi:InChI=1S/C26H30O3/c1-24(2)12-13-25(3,4)19-15-21-20(14-18(19)24)26(11-5-6-22(26)29-21)17-9-7-16(8-10-17)23(27)28/h7-10,14-15,22H,5-6,11-13H2,1-4H3,(H,27,28)/t22-,26+/m1/s1
Definition date:2015-10-20
Last modified:2016-03-04
Release date:2016-03-09
5M6
5M6
Name:1-(4-chlorophenyl)-3-methyl-~{N}-[[(2~{R})-oxolan-2-yl]methyl]thieno[2,3-c]pyrazole-5-carboxamide
Formula:C18 H18 Cl N3 O2 S
SMILES:Cc1nn(c2ccc(Cl)cc2)c3sc(cc13)C(=O)NC[CH]4CCCO4
InChi:InChI=1S/C18H18ClN3O2S/c1-11-15-9-16(17(23)20-10-14-3-2-8-24-14)25-18(15)22(21-11)13-6-4-12(19)5-7-13/h4-7,9,14H,2-3,8,10H2,1H3,(H,20,23)/t14-/m1/s1
Definition date:2015-10-22
Last modified:2016-03-04
Release date:2016-03-09
Identifier:1-(4-chlorophenyl)-3-methyl-~{N}-[[(2~{R})-oxolan-2-yl]methyl]thieno[2,3-c]pyrazole-5-carboxamide

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數據於2024-09-11公開中

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