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LII
LII
Name:(Z)-6-(2-[2,5-DIMETHOXYPHENYL]ETHEN-1-YL)-2,4-DIAMINO-5-METHYLPYRIDO[2,3-D]PYRIMIDINE
Formula:C18 H19 N5 O2
SMILES:n1cc(c(c2c1nc(nc2N)N)C)/C=Cc3cc(OC)ccc3OC
InChi:InChI=1S/C18H19N5O2/c1-10-12(9-21-17-15(10)16(19)22-18(20)23-17)5-4-11-8-13(24-2)6-7-14(11)25-3/h4-9H,1-3H3,(H4,19,20,21,22,23)/b5-4-
Synonyms:SRI-9662
Definition date:2002-01-07
Last modified:2021-03-01
Identifier:6-[(Z)-2-(2,5-dimethoxyphenyl)ethenyl]-5-methylpyrido[2,3-d]pyrimidine-2,4-diamine
21N
21N
Name:N-{[(2E)-2-{[4-(trifluoromethyl)phenyl]methylidene}hydrazino]carbonothioyl}-beta-D-glucopyranosylamine
Formula:C15 H18 F3 N3 O5 S
SMILES:S=C(NC1OC(C(O)C(O)C1O)CO)N/N=C/c2ccc(cc2)C(F)(F)F
InChi:InChI=1S/C15H18F3N3O5S/c16-15(17,18)8-3-1-7(2-4-8)5-19-21-14(27)20-13-12(25)11(24)10(23)9(6-22)26-13/h1-5,9-13,22-25H,6H2,(H2,20,21,27)/b19-5+/t9-,10-,11+,12-,13-/m1/s1
Synonyms:4-trifluoromethylbenzaldehyde-4-(beta-D-glucopyranosyl)-thiosemicarbazone
Definition date:2010-05-03
Last modified:2021-03-01
Identifier:N-({(2E)-2-[4-(trifluoromethyl)benzylidene]hydrazinyl}carbothioyl)-beta-D-glucopyranosylamine
LRD
LRD
Name:2-[(E)-(3-chloro-4-hydroxyphenyl)(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid
Formula:C19 H12 Cl2 O5 S
SMILES:ClC3=CC(=C(/c1ccc(O)c(Cl)c1)c2ccccc2S(=O)(=O)O)C=CC3=O
InChi:InChI=1S/C19H12Cl2O5S/c20-14-9-11(5-7-16(14)22)19(12-6-8-17(23)15(21)10-12)13-3-1-2-4-18(13)27(24,25)26/h1-10,22H,(H,24,25,26)/b19-12+
Synonyms:Chlorophenol Red
Definition date:2013-10-23
Last modified:2021-03-01
Release date:2013-10-30
Identifier:2-[(E)-(3-chloro-4-hydroxyphenyl)(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid
ID3
ID3
Name:(3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one
Formula:C13 H20 O
SMILES:O=C(C=CC1=C(C)CCCC1(C)C)C
InChi:InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+
Synonyms:beta-ionone
Definition date:2010-10-12
Last modified:2021-03-01
Identifier:(3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one
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
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
KAL
KAL
Name:Kalimantacin
Formula:C30 H48 N2 O7
SMILES:C[CH](CC=CC=CCCC(=C)C[CH](C)CC(C)=CC(O)=O)CC(=O)C[CH](O)CNC(=O)[CH](C)[CH](C)OC(N)=O
InChi:InChI=1S/C30H48N2O7/c1-20(14-22(3)15-23(4)17-28(35)36)12-10-8-7-9-11-13-21(2)16-26(33)18-27(34)19-32-29(37)24(5)25(6)39-30(31)38/h7-9,11,17,21-22,24-25,27,34H,1,10,12-16,18-19H2,2-6H3,(H2,31,38)(H,32,37)(H,35,36)/b8-7-,11-9+,23-17+/t21-,22+,24+,25+,27+/m0/s1
Synonyms:batumin
Definition date:2019-01-21
Last modified:2021-03-01
Release date:2020-04-01
Identifier:(2~{E},5~{R},10~{Z},12~{E},15~{S},19~{R})-20-[[(2~{R},3~{R})-3-aminocarbonyloxy-2-methyl-butanoyl]amino]-3,5,15-trimethyl-7-methylidene-19-oxidanyl-17-oxidanylidene-icosa-2,10,12-trienoic acid
17S
17S
Name:N-({(2E)-2-[(4-methoxyphenyl)methylidene]hydrazino}carbonothioyl)-beta-D-glucopyranosylamine
Formula:C15 H21 N3 O6 S
SMILES:S=C(NC1OC(C(O)C(O)C1O)CO)N/N=C/c2ccc(OC)cc2
InChi:InChI=1S/C15H21N3O6S/c1-23-9-4-2-8(3-5-9)6-16-18-15(25)17-14-13(22)12(21)11(20)10(7-19)24-14/h2-6,10-14,19-22H,7H2,1H3,(H2,17,18,25)/b16-6+/t10-,11-,12+,13-,14-/m1/s1
Synonyms:4-methoxybenzaldehyde-4-(beta-D-glucopyranosyl) thiosemicarbazone
Definition date:2010-05-03
Last modified:2021-03-01
Identifier:N-{[(2E)-2-(4-methoxybenzylidene)hydrazinyl]carbothioyl}-beta-D-glucopyranosylamine
18S
18S
Name:N-({(2E)-2-[(4-methylphenyl)methylidene]hydrazino}carbonothioyl)-beta-D-glucopyranosylamine
Formula:C15 H21 N3 O5 S
SMILES:S=C(NC1OC(C(O)C(O)C1O)CO)N/N=C/c2ccc(cc2)C
InChi:InChI=1S/C15H21N3O5S/c1-8-2-4-9(5-3-8)6-16-18-15(24)17-14-13(22)12(21)11(20)10(7-19)23-14/h2-6,10-14,19-22H,7H2,1H3,(H2,17,18,24)/b16-6+/t10-,11-,12+,13-,14-/m1/s1
Synonyms:4-methylbenzaldehyde-4-(beta-D-glucopyranosyl) thiosemicarbazone
Definition date:2010-05-03
Last modified:2021-03-01
Identifier:N-{[(2E)-2-(4-methylbenzylidene)hydrazinyl]carbothioyl}-beta-D-glucopyranosylamine
KET
KET
Name:2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYLENE)-AMINO]-SUCCINIC ACID
Formula:C12 H16 N2 O9 P
SMILES:O=C(O)CC(/N=C/c1c(c[nH+]c(c1O)C)COP(=O)(O)O)C(=O)O
InChi:InChI=1S/C12H15N2O9P/c1-6-11(17)8(4-14-9(12(18)19)2-10(15)16)7(3-13-6)5-23-24(20,21)22/h3-4,9,17H,2,5H2,1H3,(H,15,16)(H,18,19)(H2,20,21,22)/p+1/b14-4+/t9-/m0/s1
Synonyms:PYRIDOXYLIDENE-ASPARTIC ACID-5-MONOPHOSPHATE
Definition date:1999-07-08
Last modified:2021-03-01
Identifier:(E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridinium-4-yl}methylidene)-L-aspartic acid
KGD
KGD
Name:beta,psi-caroten-4-one
Formula:C40 H54 O
SMILES:C1(C)(CCC(C(=C1C=[C@H]C(=[C@H]C=[C@H]C(=[C@H]C=[C@H]C=C(/C)C=[C@H]/C=C(/C=[C@H]/C=C(/CCC=C(C)C)C)C)C)C)C)=O)C
InChi:InChI=1S/C40H54O/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-28-38-37(8)39(41)29-30-40(38,9)10/h11-12,14-19,21-28H,13,20,29-30H2,1-10H3/b12-11+,21-14+,22-16+,25-15+,28-27+,32-18+,33-19+,34-23+,35-24+,36-26+
Synonyms:Keto-gamma-carotene
Definition date:2018-02-02
Last modified:2021-03-01
Release date:2018-05-02
Identifier:beta,psi-caroten-4-one
MF5
MF5
Name:1-(1-methylpyridin-1-ium-2-yl)-N-[[2,3,4,5,6-pentakis(fluoranyl)phenyl]methoxy]methanimine
Formula:C14 H10 F5 N2 O
SMILES:Fc1c(F)c(F)c(F)c(F)c1CON=Cc2[n+](cccc2)C
InChi:InChI=1S/C14H10F5N2O/c1-21-5-3-2-4-8(21)6-20-22-7-9-10(15)12(17)14(19)13(18)11(9)16/h2-6H,7H2,1H3/q+1/b20-6+
Synonyms:methyl2-(pentafluorobenzyloxyimino)pyridinium
Definition date:2012-07-04
Last modified:2021-03-01
Release date:2012-08-24
Identifier:1-methyl-2-[(E)-{[(pentafluorobenzyl)oxy]imino}methyl]pyridinium
MMH
MMH
Name:N-[3-(acetylamino)phenyl]-5-{(2E)-2-[(4-methoxyphenyl)methylidene]hydrazino}-3-methyl-1H-pyrazole-4-carboxamide
Formula:C21 H22 N6 O3
SMILES:O=C(Nc1cccc(c1)NC(=O)c3c(nnc3N/N=C/c2ccc(OC)cc2)C)C
InChi:InChI=1S/C21H22N6O3/c1-13-19(21(29)24-17-6-4-5-16(11-17)23-14(2)28)20(27-25-13)26-22-12-15-7-9-18(30-3)10-8-15/h4-12H,1-3H3,(H,23,28)(H,24,29)(H2,25,26,27)/b22-12+
Synonyms:(E)-N-(3-Acetamidophenyl)-5-(2-(4-methoxybenzylidene)hydrazinyl)-3-methyl-1H-pyrazole-4-carboxamide
Definition date:2008-12-02
Last modified:2021-03-01
Identifier:N-[3-(acetylamino)phenyl]-5-{(2E)-2-[(4-methoxyphenyl)methylidene]hydrazino}-3-methyl-1H-pyrazole-4-carboxamide
AXI
AXI
Name:AXITINIB
Formula:C22 H18 N4 O S
SMILES:O=C(NC)c4ccccc4Sc2ccc3c(C=Cc1ncccc1)nnc3c2
InChi:InChI=1S/C22H18N4OS/c1-23-22(27)18-7-2-3-8-21(18)28-16-10-11-17-19(25-26-20(17)14-16)12-9-15-6-4-5-13-24-15/h2-14H,1H3,(H,23,27)(H,25,26)/b12-9+
Synonyms:N-METHYL-2-(3-((E)-2-PYRIDIN-2-YL-VINYL)-1H-INDAZOL-6-YLSULFANYL)-BENZAMIDE
Definition date:2012-01-24
Last modified:2021-03-01
Release date:2012-09-21
Identifier:N-methyl-2-({3-[(E)-2-pyridin-2-ylethenyl]-2H-indazol-6-yl}sulfanyl)benzamide
AZ9
AZ9
Name:6-methylpyrimido[5,4-e][1,2,4]triazine-5,7(6H,8H)-dione
Formula:C6 H5 N5 O2
SMILES:c21nncnc1C(N(C)C(N2)=O)=O
InChi:InChI=1S/C6H5N5O2/c1-11-5(12)3-4(9-6(11)13)10-8-2-7-3/h2H,1H3,(H,9,10,13)
Synonyms:1-demethyltoxoflavin
Definition date:2016-04-18
Last modified:2021-03-01
Release date:2016-05-04
Identifier:6-methylpyrimido[5,4-e][1,2,4]triazine-5,7(6H,8H)-dione
AZG
AZG
Name:5-AMINO-1H-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDIN-7-OL
Formula:C4 H4 N6 O
SMILES:n1c(O)c2c(nc1N)nnn2
InChi:InChI=1S/C4H4N6O/c5-4-6-2-1(3(11)7-4)8-10-9-2/h(H4,5,6,7,8,9,10,11)
Synonyms:8-AZAGUANINE
Definition date:2003-11-10
Last modified:2021-03-01
Identifier:5-amino-1H-[1,2,3]triazolo[4,5-d]pyrimidin-7-ol
AZO
AZO
Name:METHYL (2Z)-2-(2-{[6-(2-CYANOPHENOXY)PYRIMIDIN-4-YL]OXY}PHENYL)-3-METHOXYACRYLATE
Formula:C22 H17 N3 O5
SMILES:O=C(OC)C(=COC)c3ccccc3Oc2ncnc(Oc1c(C#N)cccc1)c2
InChi:InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+
Synonyms:AZOXYSTROBIN
Definition date:2004-03-28
Last modified:2021-03-01
Identifier:methyl (2E)-2-(2-{[6-(2-cyanophenoxy)pyrimidin-4-yl]oxy}phenyl)-3-methoxyprop-2-enoate
B89
B89
Name:(5S)-2-[(1E)-N-{[(2E)-3-chloroprop-2-en-1-yl]oxy}propanimidoyl]-3-hydroxy-5-(tetrahydro-2H-pyran-4-yl)cyclohex-2-en-1-one
Formula:C17 H24 Cl N O4
SMILES:Cl[C@H]=CCON=C(C=2C(=O)CC(C1CCOCC1)CC=2O)CC
InChi:InChI=1S/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,20H,2,4-5,7-11H2,1H3/b6-3+,19-14+/t13-/m0/s1
Synonyms:tepraloxydim
Definition date:2009-10-19
Last modified:2021-03-01
Identifier:(5S)-2-[(1E)-N-{[(2E)-3-chloroprop-2-en-1-yl]oxy}propanimidoyl]-3-hydroxy-5-(tetrahydro-2H-pyran-4-yl)cyclohex-2-en-1-one
55C
55C
Name:2-{[(2E)-3-(naphthalen-2-yl)but-2-enoyl]amino}benzoic acid
Formula:C21 H17 N O3
SMILES:c31ccccc1cc(C(=CC(Nc2ccccc2C(O)=O)=O)C)cc3
InChi:InChI=1S/C21H17NO3/c1-14(16-11-10-15-6-2-3-7-17(15)13-16)12-20(23)22-19-9-5-4-8-18(19)21(24)25/h2-13H,1H3,(H,22,23)(H,24,25)/b14-12+
Synonyms:BIBR 1532
Definition date:2015-07-27
Last modified:2021-03-01
Release date:2015-09-09
Identifier:2-{[(2E)-3-(naphthalen-2-yl)but-2-enoyl]amino}benzoic acid
F18
F18
Name:4-[(E)-(3,5-DIAMINO-1H-PYRAZOL-4-YL)DIAZENYL]PHENOL
Formula:C9 H10 N6 O
SMILES:N(=Nc1c(nnc1N)N)c2ccc(O)cc2
InChi:InChI=1S/C9H10N6O/c10-8-7(9(11)15-14-8)13-12-5-1-3-6(16)4-2-5/h1-4,16H,(H5,10,11,14,15)/b13-12-
Synonyms:CAN508
Definition date:2006-05-02
Last modified:2021-03-01
Identifier:4-[(Z)-(3,5-diamino-1H-pyrazol-4-yl)diazenyl]phenol
GUS
GUS
Name:(E)-N-[(5-carbamimidamido-2-hydroxyphenyl)methylidene]-L-alanine
Formula:C11 H14 N4 O3
SMILES:C[CH](N=Cc1cc(NC(N)=N)ccc1O)C(O)=O
InChi:InChI=1S/C11H14N4O3/c1-6(10(17)18)14-5-7-4-8(15-11(12)13)2-3-9(7)16/h2-6,16H,1H3,(H,17,18)(H4,12,13,15)/b14-5+/t6-/m0/s1
Synonyms:m-guanidinosalicylidene-L-alanine
Definition date:2009-12-03
Last modified:2021-03-01
Identifier:(2S)-2-[(E)-(5-carbamimidamido-2-hydroxy-phenyl)methylideneamino]propanoic acid
GZR
GZR
Name:1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
Formula:C25 H26 F N3 O2
SMILES:COc1cc(ccc1n2cnc(C)c2)C=C3CCCN([CH](C)c4ccc(F)cc4)C3=O
InChi:InChI=1S/C25H26FN3O2/c1-17-15-28(16-27-17)23-11-6-19(14-24(23)31-3)13-21-5-4-12-29(25(21)30)18(2)20-7-9-22(26)10-8-20/h6-11,13-16,18H,4-5,12H2,1-3H3/b21-13+/t18-/m0/s1
Synonyms:E-2012
Definition date:2020-10-15
Last modified:2021-03-01
Release date:2021-01-27
Identifier:1-[(1~{S})-1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
H1N
H1N
Name:N-[2-OXO-3-((E)-PHENYL{[4-(PIPERIDIN-1-YLMETHYL)PHENYL]IMINO}METHYL)-2,6-DIHYDRO-1H-INDOL-5-YL]ETHANESULFONAMIDE
Formula:C29 H32 N4 O3 S
SMILES:O=S(=O)(Nc1ccc2c(c1)C(C(=O)N2)C(=N/c3ccc(cc3)CN4CCCCC4)/c5ccccc5)CC
InChi:InChI=1S/C29H32N4O3S/c1-2-37(35,36)32-24-15-16-26-25(19-24)27(29(34)31-26)28(22-9-5-3-6-10-22)30-23-13-11-21(12-14-23)20-33-17-7-4-8-18-33/h3,5-6,9-16,19,27,32H,2,4,7-8,17-18,20H2,1H3,(H,31,34)/b30-28+/t27-/m0/s1
Synonyms:HESPERADIN
Definition date:2004-12-15
Last modified:2021-03-01
Identifier:N-{(3S)-2-oxo-3-[(Z)-phenyl{[4-(piperidin-1-ylmethyl)phenyl]imino}methyl]-2,3-dihydro-1H-indol-5-yl}ethanesulfonamide
5R2
5R2
Name:2-Methyl-2-propanyl {(2R,6S,12Z,13aS,14aR,16aS)-14a-[(cyclopropylsulfonyl)carbamoyl]-2-[(3-ethyl-7-methoxy-2-quinoxalinyl)oxy]-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclop ropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl}carbamate
Formula:C37 H50 N6 O9 S
SMILES:CCc1nc2ccc(OC)cc2nc1O[CH]3C[CH]4N(C3)C(=O)[CH](CCCCCC=C[CH]5C[C]5(NC4=O)C(=O)N[S](=O)(=O)C6CC6)NC(=O)OC(C)(C)C
InChi:InChI=1S/C37H50N6O9S/c1-6-26-32(39-29-18-23(50-5)14-17-27(29)38-26)51-24-19-30-31(44)41-37(34(46)42-53(48,49)25-15-16-25)20-22(37)12-10-8-7-9-11-13-28(33(45)43(30)21-24)40-35(47)52-36(2,3)4/h10,12,14,17-18,22,24-25,28,30H,6-9,11,13,15-16,19-21H2,1-5H3,(H,40,47)(H,41,44)(H,42,46)/b12-10+/t22-,24+,28-,30-,37+/m0/s1
Synonyms:MK-5172 P1-P3 macrocyclic analogue
Definition date:2015-11-12
Last modified:2021-03-01
Release date:2016-01-13
5TR
5TR
Name:[(2~{E},6~{E},10~{E},14~{E},18~{Z},22~{E},26~{Z},30~{E},34~{E},38~{E})-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenyl] dihydrogen phosphate
Formula:C55 H91 O4 P
SMILES:CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCO[P](O)(O)=O
InChi:InChI=1S/C55H91O4P/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-59-60(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H2,56,57,58)/b46-25+,47-27+,48-29+,49-31-,50-33+,51-35-,52-37+,53-39+,54-41+,55-43+
Synonyms:Undecaprenyl phosphate
Definition date:2015-11-30
Last modified:2021-03-01
Release date:2016-02-17
Identifier:[(2~{E},6~{E},10~{E},14~{E},18~{Z},22~{E},26~{Z},30~{E},34~{E},38~{E})-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenyl] dihydrogen phosphate

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