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0RQ
0RQ
Name:[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3R)-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-(4-oxidanylidenepentylamino)propyl]amino]butyl] hydrogen phosphate
Formula:C24 H40 N7 O17 P3
SMILES:O=C(C)CCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
InChi:InChI=1S/C24H40N7O17P3/c1-13(32)5-4-7-26-15(33)6-8-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-14-18(47-49(37,38)39)17(34)23(46-14)31-12-30-16-20(25)28-11-29-21(16)31/h11-12,14,17-19,23,34-35H,4-10H2,1-3H3,(H,26,33)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/t14-,17-,18-,19+,23-/m1/s1
Synonyms:dethiaacetyl-coenzyme A
Definition date:2012-05-06
Last modified:2021-03-01
Release date:2012-10-05
Identifier:[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(4-oxopentyl)amino]propyl}amino)butyl dihydrogen diphosphate (non-preferred name)
6EU
6EU
Name:resiniferatoxin
Formula:C37 H40 O9
SMILES:COc1cc(ccc1O)CC(=O)OCC=3CC2(C(C=C(C2=O)C)C54C(C=3)C6C(CC4C)(OC(O5)(O6)Cc7ccccc7)C(=C)C)O
InChi:InChI=1S/C37H40O9/c1-21(2)35-17-23(4)37-27(33(35)44-36(45-35,46-37)19-24-9-7-6-8-10-24)14-26(18-34(41)30(37)13-22(3)32(34)40)20-43-31(39)16-25-11-12-28(38)29(15-25)42-5/h6-15,23,27,30,33,38,41H,1,16-20H2,2-5H3/t23-,27+,30-,33-,34-,35-,36-,37-/m1/s1
Synonyms:RTX
Definition date:2016-03-23
Last modified:2021-03-01
Release date:2016-05-25
Identifier:[(2S,3aR,3bS,6aR,9aR,9bR,10R,11aR)-2-benzyl-6a-hydroxy-8,10-dimethyl-7-oxo-11a-(prop-1-en-2-yl)-3a,6,6a,7,9a,10,11,11a-octahydro-2H,3bH-2,9b-epoxyazuleno[4',5':5,6]benzo[1,2-d][1,3]dioxol-5-yl]methyl (4-hydroxy-3-methoxyphenyl)acetate
0T3
0T3
Name:4-[(5R)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl]benzonitrile
Formula:C14 H13 N3
SMILES:N#Cc1ccc(cc1)C3n2cncc2CCC3
InChi:InChI=1S/C14H13N3/c15-8-11-4-6-12(7-5-11)14-3-1-2-13-9-16-10-17(13)14/h4-7,9-10,14H,1-3H2/t14-/m1/s1
Synonyms:fadrozole
Definition date:2012-05-30
Last modified:2021-03-01
Release date:2013-01-25
Identifier:4-[(5R)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl]benzonitrile
6F0
6F0
Name:2-azanyl-6-fluoranyl-benzoic acid
Formula:C7 H6 F N O2
SMILES:O=C(O)c1c(F)cccc1N
InChi:InChI=1S/C7H6FNO2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,9H2,(H,10,11)
Synonyms:6-fluoroanthranilate
Definition date:2014-02-06
Last modified:2021-03-01
Release date:2014-04-23
Identifier:2-amino-6-fluorobenzoic acid
0TK
0TK
Name:(2R)-2,5-diaminopentanoyl dihydrogen phosphate
Formula:C5 H13 N2 O5 P
SMILES:O=P(OC(=O)C(N)CCCN)(O)O
InChi:InChI=1S/C5H13N2O5P/c6-3-1-2-4(7)5(8)12-13(9,10)11/h4H,1-3,6-7H2,(H2,9,10,11)/t4-/m1/s1
Synonyms:phosphorylated D-ornithine
Definition date:2012-06-06
Last modified:2021-03-01
Release date:2012-09-14
Identifier:(2R)-2,5-diaminopentanoyl dihydrogen phosphate
6FE
6FE
Name:4-[[4-(dimethylamino)cyclohexa-2,5-dien-1-ylidene]-(4-methoxyphenyl)methyl]-N,N-dimethyl-aniline
Formula:C24 H28 N2 O
SMILES:COc1ccc(cc1)[C](=[C]2C=C[CH](C=C2)N(C)C)c3ccc(cc3)N(C)C
InChi:InChI=1S/C24H28N2O/c1-25(2)21-12-6-18(7-13-21)24(20-10-16-23(27-5)17-11-20)19-8-14-22(15-9-19)26(3)4/h6-17,21H,1-5H3/b24-18-/t21-/m0/s1
Synonyms:MALACHITE GREEN DERIVATIVE MG-2P
Definition date:2015-07-27
Last modified:2021-03-01
Release date:2016-02-03
Identifier:4-[[4-(dimethylamino)cyclohexa-2,5-dien-1-ylidene]-(4-methoxyphenyl)methyl]-N,N-dimethyl-aniline
0U9
0U9
Name:S-bicalutamide
Formula:C18 H14 F4 N2 O4 S
SMILES:Fc1ccc(cc1)S(=O)(=O)CC(O)(C(=O)Nc2cc(c(C#N)cc2)C(F)(F)F)C
InChi:InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/t17-/m1/s1
Synonyms:(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanamide
Definition date:2012-06-15
Last modified:2021-03-01
Release date:2013-01-04
Identifier:(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanamide
0UT
0UT
Name:hydroxy(diphenyl)acetic acid
Formula:C14 H12 O3
SMILES:O=C(O)C(O)(c1ccccc1)c2ccccc2
InChi:InChI=1S/C14H12O3/c15-13(16)14(17,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,17H,(H,15,16)
Synonyms:Benzillic acid
Definition date:2012-06-22
Last modified:2021-03-01
Release date:2013-10-30
Identifier:hydroxy(diphenyl)acetic acid
6GO
6GO
Name:6-O-methylguanine
Formula:C6 H7 N5 O
SMILES:n1c(OC)c2c(nc1N)ncn2
InChi:InChI=1S/C6H7N5O/c1-12-5-3-4(9-2-8-3)10-6(7)11-5/h2H,1H3,(H3,7,8,9,10,11)
Synonyms:6-methoxy-7H-purin-2-amine
Definition date:2008-12-30
Last modified:2021-03-01
Identifier:6-methoxy-7H-purin-2-amine
0V4
0V4
Name:(4R,5R,6R,6aS,9S,9aE,10aR)-5-hydroxy-9-(methoxymethyl)-6,10a-dimethyl-3-(propan-2-yl)-1,2,4,5,6,6a,7,8,9,10a-decahydrodicyclopenta[a,d][8]annulen-4-yl alpha-D-glucopyranoside
Formula:C27 H44 O8
SMILES:O(C3C1=C(C(C)C)CCC1(C=C2C(COC)CCC2C(C3O)C)C)C4OC(C(O)C(O)C4O)CO
InChi:InChI=1S/C27H44O8/c1-13(2)16-8-9-27(4)10-18-15(12-33-5)6-7-17(18)14(3)21(29)25(20(16)27)35-26-24(32)23(31)22(30)19(11-28)34-26/h10,13-15,17,19,21-26,28-32H,6-9,11-12H2,1-5H3/b18-10-/t14-,15-,17+,19-,21-,22-,23+,24-,25-,26-,27-/m1/s1
Synonyms:16-O-Me-Fusicoccin H
Definition date:2012-06-28
Last modified:2021-03-01
Release date:2013-05-08
Identifier:(4R,5R,6R,6aS,9S,9aE,10aR)-5-hydroxy-9-(methoxymethyl)-6,10a-dimethyl-3-(propan-2-yl)-1,2,4,5,6,6a,7,8,9,10a-decahydrodicyclopenta[a,d][8]annulen-4-yl alpha-D-glucopyranoside
6GU
6GU
Name:6-chloroguanine
Formula:C5 H4 Cl N5
SMILES:Clc2nc(nc1c2ncn1)N
InChi:InChI=1S/C5H4ClN5/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H3,7,8,9,10,11)
Synonyms:6-chloro-9H-purin-2-amine
Definition date:2008-08-26
Last modified:2021-03-01
Identifier:6-chloro-9H-purin-2-amine
6GY
6GY
Name:5-chloro-N~4~-[2-(dimethylphosphoryl)phenyl]-N~2~-{2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}pyrimidine-2,4-diamine
Formula:C29 H39 Cl N7 O2 P
SMILES:c1(cnc(nc1Nc2c(P(C)(=O)C)cccc2)Nc3ccc(cc3OC)N4CCC(CC4)N5CCN(CC5)C)Cl
InChi:InChI=1S/C29H39ClN7O2P/c1-35-15-17-37(18-16-35)21-11-13-36(14-12-21)22-9-10-24(26(19-22)39-2)33-29-31-20-23(30)28(34-29)32-25-7-5-6-8-27(25)40(3,4)38/h5-10,19-21H,11-18H2,1-4H3,(H2,31,32,33,34)
Synonyms:Brigatinib
Definition date:2016-04-07
Last modified:2021-03-01
Release date:2016-05-25
Identifier:5-chloro-N~4~-[2-(dimethylphosphoryl)phenyl]-N~2~-{2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}pyrimidine-2,4-diamine
0VT
0VT
Name:6-methylhept-5-en-2-one
Formula:C8 H14 O
SMILES:O=C(C)CCC=C(/C)C
InChi:InChI=1S/C8H14O/c1-7(2)5-4-6-8(3)9/h5H,4,6H2,1-3H3
Synonyms:6-methyl-5-hepten-2-one
Definition date:2012-07-13
Last modified:2021-03-01
Release date:2012-12-28
Identifier:6-methylhept-5-en-2-one
0W3
0W3
Name:(4R,6S,8S,12R,14R,16Z,18R,19R,20S,21S)-19,21-dihydroxy-22-{(2S,2'R,5S,5'S)-5'-[(1R)-1-hydroxyethyl]-2,5'-dimethyloctahydro-2,2'-bifuran-5-yl}-4,6,8,12,14,18,20-heptamethyl-9,11-dioxodocos-16-enoic acid
Formula:C41 H72 O9
SMILES:O=C(O)CCC(C)CC(C)CC(C(=O)CC(=O)C(C)CC(C)C/C=CC(C)C(O)C(C)C(O)CC2OC(C1OC(CC1)(C(O)C)C)(C)CC2)C
InChi:InChI=1S/C41H72O9/c1-25(21-29(5)34(43)24-35(44)30(6)22-27(3)20-26(2)14-15-38(46)47)12-11-13-28(4)39(48)31(7)36(45)23-33-16-18-41(10,49-33)37-17-19-40(9,50-37)32(8)42/h11,13,25-33,36-37,39,42,45,48H,12,14-24H2,1-10H3,(H,46,47)/b13-11-/t25-,26-,27+,28-,29-,30+,31+,32-,33+,36+,37-,39-,40+,41+/m1/s1
Synonyms:Ionomycin
Definition date:2012-07-17
Last modified:2021-03-01
Release date:2013-03-20
Identifier:(4R,6S,8S,12R,14R,16Z,18R,19R,20S,21S)-19,21-dihydroxy-22-{(2S,2'R,5S,5'S)-5'-[(1R)-1-hydroxyethyl]-2,5'-dimethyloctahydro-2,2'-bifuran-5-yl}-4,6,8,12,14,18,20-heptamethyl-9,11-dioxodocos-16-enoic acid
6HS
6HS
Name:(1S,2S,3R,4S,6R)-4,6-diamino-3-{[(2S,3R)-3-amino-6-(hydroxymethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-2-hydroxycyclohexyl 3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranoside
Formula:C19 H36 N4 O8
SMILES:O(C2C(O)C(OC1OC(=CCC1N)CO)C(N)CC2N)C3OCC(O)(C(NC)C3O)C
InChi:InChI=1S/C19H36N4O8/c1-19(27)7-28-18(13(26)16(19)23-2)31-15-11(22)5-10(21)14(12(15)25)30-17-9(20)4-3-8(6-24)29-17/h3,9-18,23-27H,4-7,20-22H2,1-2H3/t9-,10+,11-,12+,13-,14-,15+,16-,17-,18-,19+/m1/s1
Synonyms:6'-hydroxysisomicin
Definition date:2012-09-03
Last modified:2021-03-01
Release date:2013-04-03
Identifier:(1S,2S,3R,4S,6R)-4,6-diamino-3-{[(2S,3R)-3-amino-6-(hydroxymethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-2-hydroxycyclohexyl 3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranoside
0WM
0WM
Name:(2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[(3S)-tetrahydrofuran-3-yloxy]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide
Formula:C24 H25 Cl F N5 O3
SMILES:Fc1ccc(cc1Cl)Nc4ncnc3cc(OC2CCOC2)c(cc34)NC(=O)/C=C/CN(C)C
InChi:InChI=1S/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/b4-3+/t16-/m0/s1
Synonyms:Afatinib
Definition date:2012-07-26
Last modified:2021-03-01
Release date:2012-08-24
Identifier:(2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[(3S)-tetrahydrofuran-3-yloxy]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide
0XE
0XE
Name:5,6-dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yl beta-D-glucopyranosiduronic acid
Formula:C21 H18 O11
SMILES:O=C(O)C4OC(Oc3c(O)c(O)c2c(OC(c1ccccc1)=CC2=O)c3)C(O)C(O)C4O
InChi:InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1
Synonyms:Baicalin
Definition date:2012-09-14
Last modified:2021-03-01
Release date:2012-11-23
Identifier:5,6-dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yl beta-D-glucopyranosiduronic acid
AWH
AWH
Name:3-[(Z)-[(5Z)-5-[[2-(2-hydroxy-2-oxoethyloxy)phenyl]methylidene]-3-methyl-4-oxidanylidene-1,3-thiazolidin-2-ylidene]amino]benzoic acid
Formula:C20 H16 N2 O6 S
SMILES:O=C(O)COc1ccccc1C=C3/S/C(=Nc2cccc(C(=O)O)c2)N(C3=O)C
InChi:InChI=1S/C20H16N2O6S/c1-22-18(25)16(10-12-5-2-3-8-15(12)28-11-17(23)24)29-20(22)21-14-7-4-6-13(9-14)19(26)27/h2-10H,11H2,1H3,(H,23,24)(H,26,27)/b16-10-,21-20-
Synonyms:3-((Z)-((Z)-5-(2(carboxymethoxy)benzylidene)-3-methyl-4-oxothiazolidin-2-ylidene)amino)benzoic acid
Definition date:2012-12-05
Last modified:2021-03-01
Release date:2013-08-07
Identifier:3-[(Z)-{(5Z)-5-[2-(carboxymethoxy)benzylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene}amino]benzoic acid
0XR
0XR
Name:ethyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Formula:C11 H12 O4
SMILES:O=C(OCC)C=Cc1cc(O)c(O)cc1
InChi:InChI=1S/C11H12O4/c1-2-15-11(14)6-4-8-3-5-9(12)10(13)7-8/h3-7,12-13H,2H2,1H3/b6-4+
Synonyms:ethyl caffeate
Definition date:2012-08-31
Last modified:2021-03-01
Release date:2012-10-19
Identifier:ethyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
AX2
AX2
Name:1,3,5-triazine-2,4,6-triamine
Formula:C3 H6 N6
SMILES:n1c(nc(nc1N)N)N
InChi:InChI=1S/C3H6N6/c4-1-7-2(5)9-3(6)8-1/h(H6,4,5,6,7,8,9)
Synonyms:Melamine
Definition date:2007-12-20
Last modified:2021-03-01
Identifier:1,3,5-triazine-2,4,6-triamine
0YR
0YR
Name:(2R,3R,4R)-N,2,3,4,5-pentakis(oxidanyl)pentanamide
Formula:C5 H11 N O6
SMILES:O=C(NO)C(O)C(O)C(O)CO
InChi:InChI=1S/C5H11NO6/c7-1-2(8)3(9)4(10)5(11)6-12/h2-4,7-10,12H,1H2,(H,6,11)/t2-,3-,4-/m1/s1
Synonyms:D-ribonohydroxamate
Definition date:2012-09-17
Last modified:2021-03-01
Release date:2012-10-26
Identifier:(2R,3R,4R)-N,2,3,4,5-pentahydroxypentanamide (non-preferred name)
0YS
0YS
Name:(5R)-2-[(1S,2R)-2-amino-2-carboxy-1-hydroxyethyl]-5-{(2S)-2-carboxy-2-[(3,5-dichloro-4-hydroxybenzoyl)amino]ethyl}-L-proline
Formula:C18 H21 Cl2 N3 O9
SMILES:O=C(O)C(N)C(O)C2(C(=O)O)NC(CC(NC(=O)c1cc(Cl)c(O)c(Cl)c1)C(=O)O)CC2
InChi:InChI=1S/C18H21Cl2N3O9/c19-8-3-6(4-9(20)12(8)24)14(26)22-10(15(27)28)5-7-1-2-18(23-7,17(31)32)13(25)11(21)16(29)30/h3-4,7,10-11,13,23-25H,1-2,5,21H2,(H,22,26)(H,27,28)(H,29,30)(H,31,32)/t7-,10+,11-,13+,18-/m1/s1
Synonyms:(-)-kaitocephalin
Definition date:2012-09-17
Last modified:2021-03-01
Release date:2012-10-12
Identifier:(5R)-2-[(1S,2R)-2-amino-2-carboxy-1-hydroxyethyl]-5-{(2S)-2-carboxy-2-[(3,5-dichloro-4-hydroxybenzoyl)amino]ethyl}-L-proline
AXM
AXM
Name:N-hydroxy-2-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]acetamide
Formula:C12 H19 N O2
SMILES:O=C(NO)CC13CC2CC(CC(C1)C2)C3
InChi:InChI=1S/C12H19NO2/c14-11(13-15)7-12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10,15H,1-7H2,(H,13,14)/t8-,9+,10-,12-
Synonyms:Adamantane acetic acid hydroxamate
Definition date:2012-10-05
Last modified:2021-03-01
Release date:2013-01-18
Identifier:N-hydroxy-2-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]acetamide
0Z0
0Z0
Name:N-(trifluoroacetyl)-L-phenylalanyl-N-[4-(trifluoromethyl)phenyl]-L-alaninamide
Formula:C21 H19 F6 N3 O3
SMILES:O=C(Nc1ccc(cc1)C(F)(F)F)C(NC(=O)C(NC(=O)C(F)(F)F)Cc2ccccc2)C
InChi:InChI=1S/C21H19F6N3O3/c1-12(17(31)29-15-9-7-14(8-10-15)20(22,23)24)28-18(32)16(30-19(33)21(25,26)27)11-13-5-3-2-4-6-13/h2-10,12,16H,11H2,1H3,(H,28,32)(H,29,31)(H,30,33)/t12-,16-/m0/s1
Synonyms:TFAP
Definition date:2008-07-30
Last modified:2021-03-01
Identifier:N-(trifluoroacetyl)-L-phenylalanyl-N-[4-(trifluoromethyl)phenyl]-L-alaninamide
0Z2
0Z2
Name:N-(trifluoroacetyl)-L-leucyl-N-[4-(trifluoromethyl)phenyl]-L-alaninamide
Formula:C18 H21 F6 N3 O3
SMILES:O=C(Nc1ccc(cc1)C(F)(F)F)C(NC(=O)C(NC(=O)C(F)(F)F)CC(C)C)C
InChi:InChI=1S/C18H21F6N3O3/c1-9(2)8-13(27-16(30)18(22,23)24)15(29)25-10(3)14(28)26-12-6-4-11(5-7-12)17(19,20)21/h4-7,9-10,13H,8H2,1-3H3,(H,25,29)(H,26,28)(H,27,30)/t10-,13-/m0/s1
Synonyms:TFLA
Definition date:2008-07-30
Last modified:2021-03-01
Identifier:N-(trifluoroacetyl)-L-leucyl-N-[4-(trifluoromethyl)phenyl]-L-alaninamide

244693

数据于2025-11-12公开中

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