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05Z
05Z
Name:6-benzylthio-2-chloropurine
Formula:C12 H9 Cl N4 S
SMILES:Clc1nc(SCc2ccccc2)c3[nH]cnc3n1
InChi:InChI=1S/C12H9ClN4S/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,14,15,16,17)
Synonyms:2-chloranyl-6-phenylmethylsulfanyl-7H-purine
Definition date:2021-05-28
Last modified:2022-04-29
Release date:2022-05-04
Identifier:2-chloranyl-6-(phenylmethylsulfanyl)-7~{H}-purine
06K
06K
Name:2,6-bis(chloranyl)-7H-purine
Formula:C5 H2 Cl2 N4
SMILES:Clc1nc(Cl)c2[nH]cnc2n1
InChi:InChI=1S/C5H2Cl2N4/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H,8,9,10,11)
Synonyms:2,6-dichloropurine
Definition date:2021-05-28
Last modified:2022-04-29
Release date:2022-05-04
Identifier:2,6-bis(chloranyl)-7~{H}-purine
EI5
EI5
Name:3-[3-[2-[[(2~{S})-2-(3-chlorophenyl)-2-oxidanyl-ethyl]amino]ethylamino]phenyl]benzoic acid
Formula:C23 H23 Cl N2 O3
SMILES:O[CH](CNCCNc1cccc(c1)c2cccc(c2)C(O)=O)c3cccc(Cl)c3
InChi:InChI=1S/C23H23ClN2O3/c24-20-8-2-6-18(13-20)22(27)15-25-10-11-26-21-9-3-5-17(14-21)16-4-1-7-19(12-16)23(28)29/h1-9,12-14,22,25-27H,10-11,15H2,(H,28,29)/t22-/m1/s1
Definition date:2022-04-19
Last modified:2022-04-29
Release date:2022-05-04
Identifier:3-[3-[2-[[(2~{S})-2-(3-chlorophenyl)-2-oxidanyl-ethyl]amino]ethylamino]phenyl]benzoic acid
WTS
WTS
Name:Phorbol 12,13-dibutyrate
Formula:C28 H40 O8
SMILES:CC4=CC1C(CC(CO)=CC2C1(O)C(C(C3(C2C3(C)C)OC(=O)CCC)OC(CCC)=O)C)(C4=O)O
InChi:InChI=1S/C28H40O8/c1-7-9-20(30)35-24-16(4)27(34)18(22-25(5,6)28(22,24)36-21(31)10-8-2)12-17(14-29)13-26(33)19(27)11-15(3)23(26)32/h11-12,16,18-19,22,24,29,33-34H,7-10,13-14H2,1-6H3/t16-,18+,19-,22-,24-,26-,27-,28-/m1/s1
Synonyms:(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulene-9,9a-diyl dibutanoate
Definition date:2020-11-11
Last modified:2022-04-29
Release date:2022-05-04
Identifier:(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulene-9,9a-diyl dibutanoate
WUD
WUD
Name:ingenol-3-angelate
Formula:C25 H34 O6
SMILES:C[C@H]=C(C(=O)OC3C4(C(O)C(CO)=CC1C(C4(C(CC2C1C2(C)C)C)C=C3C)=O)O)C
InChi:InChI=1S/C25H34O6/c1-7-12(2)22(29)31-21-13(3)10-24-14(4)8-17-18(23(17,5)6)16(20(24)28)9-15(11-26)19(27)25(21,24)30/h7,9-10,14,16-19,21,26-27,30H,8,11H2,1-6H3/b12-7-/t14-,16+,17-,18+,19-,21+,24+,25+/m1/s1
Synonyms:ingenol mebutate
Definition date:2020-11-15
Last modified:2022-04-29
Release date:2022-05-04
Identifier:(1aR,2S,5R,5aS,6S,8aS,9R,10aR)-5,5a-dihydroxy-4-(hydroxymethyl)-1,1,7,9-tetramethyl-11-oxo-1a,2,5,5a,6,9,10,10a-octahydro-1H-2,8a-methanocyclopenta[a]cyclopropa[e][10]annulen-6-yl (2Z)-2-methylbut-2-enoate
NYU
NYU
Name:11alpha-{4-[2-(dimethylamino)ethoxy]phenyl}estra-1(10),2,4-triene-3,17beta-diol
Formula:C28 H37 N O3
SMILES:CN(C)CCOc1ccc(cc1)C1CC2(C)C(CCC2O)C2CCc3cc(O)ccc3C12
InChi:InChI=1S/C28H37NO3/c1-28-17-24(18-4-8-21(9-5-18)32-15-14-29(2)3)27-22-11-7-20(30)16-19(22)6-10-23(27)25(28)12-13-26(28)31/h4-5,7-9,11,16,23-27,30-31H,6,10,12-15,17H2,1-3H3/t23-,24+,25-,26-,27+,28-/m0/s1
Definition date:2022-04-14
Last modified:2022-04-29
Release date:2022-05-04
Identifier:11alpha-{4-[2-(dimethylamino)ethoxy]phenyl}estra-1(10),2,4-triene-3,17beta-diol
XYV
XYV
Name:prostratin
Formula:C22 H30 O6
SMILES:C12(C4C(CC(CO)=CC1C3C(CC2C)(C3(C)C)OC(=O)C)(C(C(=C4)C)=O)O)O
InChi:InChI=1S/C22H30O6/c1-11-6-16-20(26,18(11)25)9-14(10-23)7-15-17-19(4,5)21(17,28-13(3)24)8-12(2)22(15,16)27/h6-7,12,15-17,23,26-27H,8-10H2,1-5H3/t12-,15+,16-,17-,20-,21+,22-/m1/s1
Synonyms:12-deoxyphorbol-13-acetate
Definition date:2021-01-20
Last modified:2022-04-29
Release date:2022-05-04
Identifier:(1aR,1bS,4aR,7aS,7bR,8R,9aS)-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate
XZJ
XZJ
Name:{(2R,4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl}methyl 2,2-dimethylpropanoate
Formula:C22 H38 O5
SMILES:CC(C)CC(CC(C)C)C[C@H]=C1C(=O)OC(C1)(CO)COC(C(C)(C)C)=O
InChi:InChI=1S/C22H38O5/c1-15(2)10-17(11-16(3)4)8-9-18-12-22(13-23,27-19(18)24)14-26-20(25)21(5,6)7/h9,15-17,23H,8,10-14H2,1-7H3/b18-9+/t22-/m1/s1
Synonyms:AJH-836
Definition date:2021-01-22
Last modified:2022-04-29
Release date:2022-05-04
Identifier:{(2R,4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl}methyl 2,2-dimethylpropanoate
Y48
Y48
Name:(1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[(N-{[(2,4,5-trifluorophenyl)methoxy]carbonyl}-L-leucyl)amino]propane-1-sulfonic acid
Formula:C21 H28 F3 N3 O8 S
SMILES:CC(C)CC(NC(=O)OCc1cc(F)c(F)cc1F)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
InChi:InChI=1S/C21H28F3N3O8S/c1-10(2)5-16(27-21(31)35-9-12-6-14(23)15(24)8-13(12)22)19(29)26-17(20(30)36(32,33)34)7-11-3-4-25-18(11)28/h6,8,10-11,16-17,20,30H,3-5,7,9H2,1-2H3,(H,25,28)(H,26,29)(H,27,31)(H,32,33,34)/t11-,16-,17-,20-/m0/s1
Definition date:2022-01-19
Last modified:2022-04-29
Release date:2022-05-04
Identifier:(1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[(N-{[(2,4,5-trifluorophenyl)methoxy]carbonyl}-L-leucyl)amino]propane-1-sulfonic acid
2I3
2I3
Name:6-chloranylimidazo[2,1-b][1,3]thiazole
Formula:C5 H3 Cl N2 S
SMILES:Clc1cn2ccsc2n1
InChi:InChI=1S/C5H3ClN2S/c6-4-3-8-1-2-9-5(8)7-4/h1-3H
Definition date:2022-01-26
Last modified:2022-04-22
Release date:2022-04-27
Identifier:6-chloranylimidazo[2,1-b][1,3]thiazole
4CJ
4CJ
Name:N-{4-[2-(3-fluoroanilino)-1,3-thiazol-4-yl]phenyl}acetamide
Formula:C17 H14 F N3 O S
SMILES:CC(=O)Nc1ccc(cc1)c1csc(Nc2cc(F)ccc2)n1
InChi:InChI=1S/C17H14FN3OS/c1-11(22)19-14-7-5-12(6-8-14)16-10-23-17(21-16)20-15-4-2-3-13(18)9-15/h2-10H,1H3,(H,19,22)(H,20,21)
Definition date:2021-07-08
Last modified:2022-04-22
Release date:2022-04-27
Identifier:N-{4-[2-(3-fluoroanilino)-1,3-thiazol-4-yl]phenyl}acetamide
4FK
4FK
Name:N-{4-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]phenyl}acetamide
Formula:C17 H14 F N3 O S
SMILES:CC(=O)Nc1ccc(cc1)c1csc(Nc2ccc(F)cc2)n1
InChi:InChI=1S/C17H14FN3OS/c1-11(22)19-14-6-2-12(3-7-14)16-10-23-17(21-16)20-15-8-4-13(18)5-9-15/h2-10H,1H3,(H,19,22)(H,20,21)
Definition date:2021-07-08
Last modified:2022-04-22
Release date:2022-04-27
Identifier:N-{4-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]phenyl}acetamide
4I2
4I2
Name:N-(4-{2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl}phenyl)acetamide
Formula:C18 H14 F3 N3 O S
SMILES:CC(=O)Nc1ccc(cc1)c1csc(Nc2cccc(c2)C(F)(F)F)n1
InChi:InChI=1S/C18H14F3N3OS/c1-11(25)22-14-7-5-12(6-8-14)16-10-26-17(24-16)23-15-4-2-3-13(9-15)18(19,20)21/h2-10H,1H3,(H,22,25)(H,23,24)
Definition date:2021-07-08
Last modified:2022-04-22
Release date:2022-04-27
Identifier:N-(4-{2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl}phenyl)acetamide
L7C
L7C
Name:(3R)-1-[3-(2-fluorophenyl)propanoyl]-N-(pyridin-2-yl)pyrrolidine-3-carboxamide
Formula:C19 H20 F N3 O2
SMILES:O=C(Nc1ccccn1)C1CCN(C1)C(=O)CCc1ccccc1F
InChi:InChI=1S/C19H20FN3O2/c20-16-6-2-1-5-14(16)8-9-18(24)23-12-10-15(13-23)19(25)22-17-7-3-4-11-21-17/h1-7,11,15H,8-10,12-13H2,(H,21,22,25)/t15-/m1/s1
Definition date:2022-02-28
Last modified:2022-04-22
Release date:2022-04-27
Identifier:(3R)-1-[3-(2-fluorophenyl)propanoyl]-N-(pyridin-2-yl)pyrrolidine-3-carboxamide
L7I
L7I
Name:5-(4-fluorophenyl)-4-[1-(methanesulfonyl)azetidin-3-yl]pyrimidin-2-amine
Formula:C14 H15 F N4 O2 S
SMILES:O=S(C)(=O)N1CC(C1)c1nc(N)ncc1c1ccc(F)cc1
InChi:InChI=1S/C14H15FN4O2S/c1-22(20,21)19-7-10(8-19)13-12(6-17-14(16)18-13)9-2-4-11(15)5-3-9/h2-6,10H,7-8H2,1H3,(H2,16,17,18)
Definition date:2022-02-28
Last modified:2022-04-22
Release date:2022-04-27
Identifier:5-(4-fluorophenyl)-4-[1-(methanesulfonyl)azetidin-3-yl]pyrimidin-2-amine
L7R
L7R
Name:3-[2-amino-5-(4-fluorophenyl)pyrimidin-4-yl]-N,N-dimethylazetidine-1-sulfonamide
Formula:C15 H18 F N5 O2 S
SMILES:O=S(=O)(N(C)C)N1CC(C1)c1nc(N)ncc1c1ccc(F)cc1
InChi:InChI=1S/C15H18FN5O2S/c1-20(2)24(22,23)21-8-11(9-21)14-13(7-18-15(17)19-14)10-3-5-12(16)6-4-10/h3-7,11H,8-9H2,1-2H3,(H2,17,18,19)
Definition date:2022-02-28
Last modified:2022-04-22
Release date:2022-04-27
Identifier:3-[2-amino-5-(4-fluorophenyl)pyrimidin-4-yl]-N,N-dimethylazetidine-1-sulfonamide
L7W
L7W
Name:(3S)-1-[(2-fluorophenoxy)acetyl]-N-(pyridin-2-yl)pyrrolidine-3-carboxamide
Formula:C18 H18 F N3 O3
SMILES:O=C(Nc1ccccn1)C1CCN(C1)C(=O)COc1ccccc1F
InChi:InChI=1S/C18H18FN3O3/c19-14-5-1-2-6-15(14)25-12-17(23)22-10-8-13(11-22)18(24)21-16-7-3-4-9-20-16/h1-7,9,13H,8,10-12H2,(H,20,21,24)/t13-/m0/s1
Definition date:2022-02-28
Last modified:2022-04-22
Release date:2022-04-27
Identifier:(3S)-1-[(2-fluorophenoxy)acetyl]-N-(pyridin-2-yl)pyrrolidine-3-carboxamide
J0R
J0R
Name:[(2R)-1-(trimethyl-$l^4-azanyl)propan-2-yl] ethanoate
Formula:C8 H18 N O2
SMILES:C[CH](C[N](C)(C)C)OC(C)=O
InChi:InChI=1S/C8H18NO2/c1-7(11-8(2)10)6-9(3,4)5/h7H,6H2,1-5H3/t7-/m1/s1
Definition date:2021-03-16
Last modified:2022-04-22
Release date:2022-04-27
Identifier:[(2~{R})-1-(trimethyl-$l^{4}-azanyl)propan-2-yl] ethanoate
29I
29I
Name:(phenylmethyl) N-[(2R)-2-[2-(4-bromanyl-3-oxidanyl-phenyl)-5-(methylcarbamoyl)benzimidazol-1-yl]-2-(3,4-dimethoxyphenyl)ethyl]carbamate
Formula:C33 H31 Br N4 O6
SMILES:CNC(=O)c1ccc2n([CH](CNC(=O)OCc3ccccc3)c4ccc(OC)c(OC)c4)c(nc2c1)c5ccc(Br)c(O)c5
InChi:InChI=1S/C33H31BrN4O6/c1-35-32(40)23-10-13-26-25(15-23)37-31(22-9-12-24(34)28(39)16-22)38(26)27(21-11-14-29(42-2)30(17-21)43-3)18-36-33(41)44-19-20-7-5-4-6-8-20/h4-17,27,39H,18-19H2,1-3H3,(H,35,40)(H,36,41)/t27-/m0/s1
Definition date:2022-01-26
Last modified:2022-04-22
Release date:2022-04-27
Identifier:(phenylmethyl) ~{N}-[(2~{R})-2-[2-(4-bromanyl-3-oxidanyl-phenyl)-5-(methylcarbamoyl)benzimidazol-1-yl]-2-(3,4-dimethoxyphenyl)ethyl]carbamate
1V7
1V7
Name:2-(4-bromanyl-3-oxidanyl-phenyl)-1-[(1R)-2-[2-(2-tert-butylphenoxy)ethanoylamino]-1-(3,4-dimethoxyphenyl)ethyl]-N-methyl-benzimidazole-5-carboxamide
Formula:C37 H39 Br N4 O6
SMILES:CNC(=O)c1ccc2n([CH](CNC(=O)COc3ccccc3C(C)(C)C)c4ccc(OC)c(OC)c4)c(nc2c1)c5ccc(Br)c(O)c5
InChi:InChI=1S/C37H39BrN4O6/c1-37(2,3)25-9-7-8-10-31(25)48-21-34(44)40-20-29(22-13-16-32(46-5)33(19-22)47-6)42-28-15-12-24(36(45)39-4)17-27(28)41-35(42)23-11-14-26(38)30(43)18-23/h7-19,29,43H,20-21H2,1-6H3,(H,39,45)(H,40,44)/t29-/m0/s1
Definition date:2022-01-24
Last modified:2022-04-22
Release date:2022-04-27
Identifier:2-(4-bromanyl-3-oxidanyl-phenyl)-1-[(1~{R})-2-[2-(2-~{tert}-butylphenoxy)ethanoylamino]-1-(3,4-dimethoxyphenyl)ethyl]-~{N}-methyl-benzimidazole-5-carboxamide
M4U
M4U
Name:(5P)-2-[(3,5-dimethoxyphenyl)methyl]-7-[(2-methyl-1H-imidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-3,4-dihydroisoquinolin-1(2H)-one
Formula:C28 H28 F3 N5 O3
SMILES:FC(F)(F)c1nn(C)cc1c1cc(Cn2ccnc2C)cc2C(=O)N(Cc3cc(OC)cc(OC)c3)CCc12
InChi:InChI=1S/C28H28F3N5O3/c1-17-32-6-8-35(17)14-19-11-23(25-16-34(2)33-26(25)28(29,30)31)22-5-7-36(27(37)24(22)12-19)15-18-9-20(38-3)13-21(10-18)39-4/h6,8-13,16H,5,7,14-15H2,1-4H3
Definition date:2022-03-14
Last modified:2022-04-22
Release date:2022-04-27
Identifier:(5P)-2-[(3,5-dimethoxyphenyl)methyl]-7-[(2-methyl-1H-imidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-3,4-dihydroisoquinolin-1(2H)-one
0WQ
0WQ
Name:Z-2-(3-bromophenyl) propanal oxime
Formula:C9 H10 Br N O
SMILES:C[CH](C=NO)c1cccc(Br)c1
InChi:InChI=1S/C9H10BrNO/c1-7(6-11-12)8-3-2-4-9(10)5-8/h2-7,12H,1H3/b11-6-/t7-/m0/s1
Definition date:2021-06-16
Last modified:2022-04-22
Release date:2022-04-27
Identifier:(~{N}~{Z})-~{N}-[(2~{R})-2-(3-bromophenyl)propylidene]hydroxylamine
44H
44H
Name:D-Mannitol-1-phosphate
Formula:C6 H15 O9 P
SMILES:O=P(OCC(O)C(O)C(O)C(O)CO)(O)O
InChi:InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/t3-,4-,5-,6-/m1/s1
Synonyms:1-O-phosphono-D-mannitol
Definition date:2015-02-11
Last modified:2022-04-22
Release date:2022-04-27
Identifier:1-O-phosphono-D-mannitol
47F
47F
Name:N-[4-(2-anilino-1,3-thiazol-4-yl)phenyl]acetamide
Formula:C17 H15 N3 O S
SMILES:CC(=O)Nc1ccc(cc1)c1csc(Nc2ccccc2)n1
InChi:InChI=1S/C17H15N3OS/c1-12(21)18-15-9-7-13(8-10-15)16-11-22-17(20-16)19-14-5-3-2-4-6-14/h2-11H,1H3,(H,18,21)(H,19,20)
Definition date:2021-07-08
Last modified:2022-04-22
Release date:2022-04-27
Identifier:N-[4-(2-anilino-1,3-thiazol-4-yl)phenyl]acetamide
4B6
4B6
Name:N-{4-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]phenyl}acetamide
Formula:C17 H14 F N3 O S
SMILES:CC(=O)Nc1ccc(cc1)c1csc(Nc2ccccc2F)n1
InChi:InChI=1S/C17H14FN3OS/c1-11(22)19-13-8-6-12(7-9-13)16-10-23-17(21-16)20-15-5-3-2-4-14(15)18/h2-10H,1H3,(H,19,22)(H,20,21)
Definition date:2021-07-08
Last modified:2022-04-22
Release date:2022-04-27
Identifier:N-{4-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]phenyl}acetamide

224572

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