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T8R
T8R
Name:5,7-bis(oxidanyl)-2-(1-pentylindol-3-yl)chromen-4-one
Formula:C22 H21 N O4
SMILES:CCCCCn1cc(C2=CC(=O)c3c(O)cc(O)cc3O2)c4ccccc14
InChi:InChI=1S/C22H21NO4/c1-2-3-6-9-23-13-16(15-7-4-5-8-17(15)23)20-12-19(26)22-18(25)10-14(24)11-21(22)27-20/h4-5,7-8,10-13,24-25H,2-3,6,9H2,1H3
Definition date:2023-01-04
Last modified:2023-11-17
Release date:2023-11-22
Identifier:5,7-bis(oxidanyl)-2-(1-pentylindol-3-yl)chromen-4-one
TIJ
TIJ
Name:5,7-bis(oxidanyl)-2-[1-(phenylmethyl)indol-3-yl]chromen-4-one
Formula:C24 H17 N O4
SMILES:Oc1cc(O)c2C(=O)C=C(Oc2c1)c3cn(Cc4ccccc4)c5ccccc35
InChi:InChI=1S/C24H17NO4/c26-16-10-20(27)24-21(28)12-22(29-23(24)11-16)18-14-25(13-15-6-2-1-3-7-15)19-9-5-4-8-17(18)19/h1-12,14,26-27H,13H2
Definition date:2023-01-05
Last modified:2023-11-17
Release date:2023-11-22
Identifier:5,7-bis(oxidanyl)-2-[1-(phenylmethyl)indol-3-yl]chromen-4-one
U42
U42
Name:[(2~{R},3~{S},4~{S},5~{R},6~{R})-6-[(6~{E},8~{E},10~{E},12~{E},14~{E},16~{E},18~{E},20~{E},22~{E},24~{E})-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-6,8,10,12,14,16,18,20,22,24-decaen-2-yl]oxy-3,4,5-tris(oxidanyl)oxan-2-yl]methyl pentadecanoate
Formula:C61 H96 O7
SMILES:CCCCCCCCCCCCCCC(=O)OC[CH]1O[CH](OC(C)(C)CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)CCCC2(C)C)[CH](O)[CH](O)[CH]1O
InChi:InChI=1S/C61H96O7/c1-12-13-14-15-16-17-18-19-20-21-22-23-41-55(62)66-46-54-56(63)57(64)58(65)59(67-54)68-61(10,11)45-29-39-50(5)37-27-36-49(4)35-26-33-47(2)31-24-25-32-48(3)34-28-38-51(6)42-43-53-52(7)40-30-44-60(53,8)9/h24-28,31-38,42-43,54,56-59,63-65H,12-23,29-30,39-41,44-46H2,1-11H3/b25-24+,33-26+,34-28+,36-27+,43-42+,47-31+,48-32+,49-35+,50-37+,51-38+/t54-,56-,57+,58-,59-/m1/s1
Definition date:2023-05-15
Last modified:2023-11-17
Release date:2023-11-22
Identifier:[(2~{R},3~{S},4~{S},5~{R},6~{R})-6-[(6~{E},8~{E},10~{E},12~{E},14~{E},16~{E},18~{E},20~{E},22~{E},24~{E})-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-6,8,10,12,14,16,18,20,22,24-decaen-2-yl]oxy-3,4,5-tris(oxidanyl)oxan-2-yl]methyl pentadecanoate
UE9
UE9
Name:5-[3-fluoro-5-(trifluoromethyl)benzamido]-N-methyl-6-(2-methylanilino)pyridine-3-carboxamide
Formula:C22 H18 F4 N4 O2
SMILES:FC(F)(F)c1cc(cc(F)c1)C(=O)Nc1cc(cnc1Nc1ccccc1C)C(=O)NC
InChi:InChI=1S/C22H18F4N4O2/c1-12-5-3-4-6-17(12)29-19-18(9-14(11-28-19)20(31)27-2)30-21(32)13-7-15(22(24,25)26)10-16(23)8-13/h3-11H,1-2H3,(H,27,31)(H,28,29)(H,30,32)
Definition date:2023-09-04
Last modified:2023-11-17
Release date:2023-11-22
Identifier:5-[3-fluoro-5-(trifluoromethyl)benzamido]-N-methyl-6-(2-methylanilino)pyridine-3-carboxamide
UIW
UIW
Name:5-(3-bromo-5-fluorobenzamido)-N-methyl-6-(2-methylanilino)pyridine-3-carboxamide
Formula:C21 H18 Br F N4 O2
SMILES:Fc1cc(cc(Br)c1)C(=O)Nc1cc(cnc1Nc1ccccc1C)C(=O)NC
InChi:InChI=1S/C21H18BrFN4O2/c1-12-5-3-4-6-17(12)26-19-18(9-14(11-25-19)20(28)24-2)27-21(29)13-7-15(22)10-16(23)8-13/h3-11H,1-2H3,(H,24,28)(H,25,26)(H,27,29)
Definition date:2023-09-05
Last modified:2023-11-17
Release date:2023-11-22
Identifier:5-(3-bromo-5-fluorobenzamido)-N-methyl-6-(2-methylanilino)pyridine-3-carboxamide
UJC
UJC
Name:(1S)-7-[3-fluoro-5-(trifluoromethyl)benzamido]-N-methyl-1-(2-methylphenyl)-3-oxo-2,3-dihydro-1H-isoindole-5-carboxamide
Formula:C25 H19 F4 N3 O3
SMILES:FC(F)(F)c1cc(cc(F)c1)C(=O)Nc1cc(cc2C(=O)NC(c21)c1ccccc1C)C(=O)NC
InChi:InChI=1S/C25H19F4N3O3/c1-12-5-3-4-6-17(12)21-20-18(24(35)32-21)9-14(22(33)30-2)10-19(20)31-23(34)13-7-15(25(27,28)29)11-16(26)8-13/h3-11,21H,1-2H3,(H,30,33)(H,31,34)(H,32,35)/t21-/m0/s1
Definition date:2023-09-05
Last modified:2023-11-17
Release date:2023-11-22
Identifier:(1S)-7-[3-fluoro-5-(trifluoromethyl)benzamido]-N-methyl-1-(2-methylphenyl)-3-oxo-2,3-dihydro-1H-isoindole-5-carboxamide
MHX
MHX
Name:Binuclear [FeFe], di(thiomethyl)amine, carbon monoxide, cyanide cluster (-CO form)
Formula:C8 H5 Fe2 N3 O4 S2
SMILES:[Fe+]C(=O)[Fe+]1SCNCS1.[C-]#N.[C-]#N.[C-]#[O+].[C-]#[O+].[C-]#[O+]
InChi:InChI=1S/C2H5NS2.2CN.4CO.2Fe/c4-1-3-2-5
Definition date:2022-07-27
Last modified:2023-11-12
Release date:2022-12-14
Identifier:1,1,7-tris(hydroxymethyl)-8-oxidanylidene-2$l^{3},6$l^{3}-dithia-4-aza-1$l^{6},7$l^{5}-diferratricyclo[4.2.0.0^{2,7}]octane-1,7-dicarbonitrile
V2X
V2X
Name:(1~{S},2~{S})-~{N}'-ethanoyl-2-(3-methylphenyl)cyclopropane-1-carbohydrazide
Formula:C13 H16 N2 O2
SMILES:CC(=O)NNC(=O)[CH]1C[CH]1c2cccc(C)c2
InChi:InChI=1S/C13H16N2O2/c1-8-4-3-5-10(6-8)11-7-12(11)13(17)15-14-9(2)16/h3-6,11-12H,7H2,1-2H3,(H,14,16)(H,15,17)/t11-,12+/m1/s1
Definition date:2023-02-21
Last modified:2023-11-10
Release date:2023-11-15
Identifier:(1~{S},2~{S})-~{N}'-ethanoyl-2-(3-methylphenyl)cyclopropane-1-carbohydrazide
ZK2
ZK2
Name:(2-methylphenyl)methanol
Formula:C8 H10 O
SMILES:Cc1ccccc1CO
InChi:InChI=1S/C8H10O/c1-7-4-2-3-5-8(7)6-9/h2-5,9H,6H2,1H3
Definition date:2023-06-27
Last modified:2023-11-10
Release date:2023-11-15
Identifier:(2-methylphenyl)methanol
ZNQ
ZNQ
Name:(1R,2S,3S,4R,5S,6S)-5,6-dihydroxycyclohexane-1,2,3,4-tetrayl tetrakis[dihydrogen (phosphate)]
Formula:C6 H16 O18 P4
SMILES:OP(=O)(O)OC1C(OP(=O)(O)O)C(O)C(O)C(OP(=O)(O)O)C1OP(=O)(O)O
InChi:InChI=1S/C6H16O18P4/c7-1-2(8)4(22-26(12,13)14)6(24-28(18,19)20)5(23-27(15,16)17)3(1)21-25(9,10)11/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2-,3+,4+,5-,6-/m0/s1
Synonyms:scyllo-L-(1,2,3,4)-IP4
Definition date:2023-06-29
Last modified:2023-11-10
Release date:2023-11-15
Identifier:(1R,2S,3S,4R,5S,6S)-5,6-dihydroxycyclohexane-1,2,3,4-tetrayl tetrakis[dihydrogen (phosphate)]
ZNU
ZNU
Name:(1S,2R,3S,4S,5S,6S)-6-hydroxycyclohexane-1,2,3,4,5-pentayl pentakis[dihydrogen (phosphate)]
Formula:C6 H17 O21 P5
SMILES:OP(=O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(O)C(OP(=O)(O)O)C1OP(=O)(O)O
InChi:InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t1-,2-,3-,4+,5-,6-/m0/s1
Synonyms:myo-(1OH)IP5
Definition date:2023-06-29
Last modified:2023-11-10
Release date:2023-11-15
Identifier:(1S,2R,3S,4S,5S,6S)-6-hydroxycyclohexane-1,2,3,4,5-pentayl pentakis[dihydrogen (phosphate)]
ZNZ
ZNZ
Name:(1R,2R,3R,4S,5R,6R)-6-hydroxycyclohexane-1,2,3,4,5-pentayl pentakis[dihydrogen (phosphate)]
Formula:C6 H17 O21 P5
SMILES:OP(=O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(O)C(OP(=O)(O)O)C1OP(=O)(O)O
InChi:InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t1-,2-,3-,4+,5-,6-/m1/s1
Synonyms:myo-(3OH)IP5
Definition date:2023-06-29
Last modified:2023-11-10
Release date:2023-11-15
Identifier:(1R,2R,3R,4S,5R,6R)-6-hydroxycyclohexane-1,2,3,4,5-pentayl pentakis[dihydrogen (phosphate)]
ZOW
ZOW
Name:(1R,2S,3S,4R,5S,6S)-2,3-dihydroxy-5,6-bis(phosphonooxy)cyclohexane-1,4-diyl bis[trihydrogen (diphosphate)]
Formula:C6 H18 O24 P6
SMILES:OP(=O)(O)OC1C(OP(=O)(O)OP(=O)(O)O)C(O)C(O)C(OP(=O)(O)OP(=O)(O)O)C1OP(=O)(O)O
InChi:InChI=1S/C6H18O24P6/c7-1-2(8)4(28-36(23,24)30-34(18,19)20)6(26-32(12,13)14)5(25-31(9,10)11)3(1)27-35(21,22)29-33(15,16)17/h1-8H,(H,21,22)(H,23,24)(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2-,3+,4+,5-,6-/m0/s1
Definition date:2023-06-29
Last modified:2023-11-10
Release date:2023-11-15
Identifier:(1R,2S,3S,4R,5S,6S)-2,3-dihydroxy-5,6-bis(phosphonooxy)cyclohexane-1,4-diyl bis[trihydrogen (diphosphate)]
VRK
VRK
Name:(1~{S},3~{R})-3-(1-adamantyl)-1-(aminomethyl)-3,4-dihydro-1~{H}-isochromene-5,6-diol
Formula:C20 H27 N O3
SMILES:NC[CH]1O[CH](Cc2c(O)c(O)ccc12)C34CC5CC(CC(C5)C3)C4
InChi:InChI=1S/C20H27NO3/c21-10-17-14-1-2-16(22)19(23)15(14)6-18(24-17)20-7-11-3-12(8-20)5-13(4-11)9-20/h1-2,11-13,17-18,22-23H,3-10,21H2/t11-,12+,13-,17-,18-,20-/m1/s1
Definition date:2023-08-09
Last modified:2023-11-10
Release date:2023-11-15
Identifier:(1~{S},3~{R})-3-(1-adamantyl)-1-(aminomethyl)-3,4-dihydro-1~{H}-isochromene-5,6-diol
KZU
KZU
Name:2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-[[3-[[1-(2-methoxyethyl)-1,2,3-triazol-4-yl]methoxy]phenyl]methyl]-1,3-thiazol-2-yl]ethanamide
Formula:C24 H27 N7 O3 S2
SMILES:COCCn1cc(COc2cccc(Cc3sc(NC(=O)CSc4nc(C)cc(C)n4)nc3)c2)nn1
InChi:InChI=1S/C24H27N7O3S2/c1-16-9-17(2)27-24(26-16)35-15-22(32)28-23-25-12-21(36-23)11-18-5-4-6-20(10-18)34-14-19-13-31(30-29-19)7-8-33-3/h4-6,9-10,12-13H,7-8,11,14-15H2,1-3H3,(H,25,28,32)
Synonyms:triazole-based sirtuin-rearranging ligand (SirReal)
Definition date:2022-06-08
Last modified:2023-11-10
Release date:2023-11-15
Identifier:2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-~{N}-[5-[[3-[[1-(2-methoxyethyl)-1,2,3-triazol-4-yl]methoxy]phenyl]methyl]-1,3-thiazol-2-yl]ethanamide
W0Z
W0Z
Name:4-azanyl-~{N}-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]-2,5-bis(fluoranyl)-3-methoxy-benzamide
Formula:C13 H13 F2 N3 O4
SMILES:COc1c(N)c(F)cc(C(=O)N[CH]2CCC(=O)NC2=O)c1F
InChi:InChI=1S/C13H13F2N3O4/c1-22-11-9(15)5(4-6(14)10(11)16)12(20)17-7-2-3-8(19)18-13(7)21/h4,7H,2-3,16H2,1H3,(H,17,20)(H,18,19,21)/t7-/m0/s1
Definition date:2023-04-24
Last modified:2023-11-10
Release date:2023-11-15
Identifier:4-azanyl-~{N}-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]-2,5-bis(fluoranyl)-3-methoxy-benzamide
W1B
W1B
Name:4-azanyl-~{N}-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]-2-oxidanyl-benzamide
Formula:C12 H13 N3 O4
SMILES:Nc1ccc(c(O)c1)C(=O)N[CH]2CCC(=O)NC2=O
InChi:InChI=1S/C12H13N3O4/c13-6-1-2-7(9(16)5-6)11(18)14-8-3-4-10(17)15-12(8)19/h1-2,5,8,16H,3-4,13H2,(H,14,18)(H,15,17,19)/t8-/m0/s1
Definition date:2023-04-24
Last modified:2023-11-10
Release date:2023-11-15
Identifier:4-azanyl-~{N}-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]-2-oxidanyl-benzamide
W1F
W1F
Name:4-azanyl-~{N}-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]-2-methoxy-benzamide
Formula:C13 H15 N3 O4
SMILES:COc1cc(N)ccc1C(=O)N[CH]2CCC(=O)NC2=O
InChi:InChI=1S/C13H15N3O4/c1-20-10-6-7(14)2-3-8(10)12(18)15-9-4-5-11(17)16-13(9)19/h2-3,6,9H,4-5,14H2,1H3,(H,15,18)(H,16,17,19)/t9-/m0/s1
Definition date:2023-04-24
Last modified:2023-11-10
Release date:2023-11-15
Identifier:4-azanyl-~{N}-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]-2-methoxy-benzamide
W1T
W1T
Name:4-azanyl-~{N}-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]-2-fluoranyl-benzamide
Formula:C12 H12 F N3 O3
SMILES:Nc1ccc(c(F)c1)C(=O)N[CH]2CCC(=O)NC2=O
InChi:InChI=1S/C12H12FN3O3/c13-8-5-6(14)1-2-7(8)11(18)15-9-3-4-10(17)16-12(9)19/h1-2,5,9H,3-4,14H2,(H,15,18)(H,16,17,19)/t9-/m0/s1
Definition date:2023-04-24
Last modified:2023-11-10
Release date:2023-11-15
Identifier:4-azanyl-~{N}-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]-2-fluoranyl-benzamide
W1X
W1X
Name:4-azanyl-~{N}-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]-2-(trifluoromethyl)benzamide
Formula:C13 H12 F3 N3 O3
SMILES:Nc1ccc(C(=O)N[CH]2CCC(=O)NC2=O)c(c1)C(F)(F)F
InChi:InChI=1S/C13H12F3N3O3/c14-13(15,16)8-5-6(17)1-2-7(8)11(21)18-9-3-4-10(20)19-12(9)22/h1-2,5,9H,3-4,17H2,(H,18,21)(H,19,20,22)/t9-/m0/s1
Definition date:2023-04-24
Last modified:2023-11-10
Release date:2023-11-15
Identifier:4-azanyl-~{N}-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]-2-(trifluoromethyl)benzamide
W26
W26
Name:4-azanyl-~{N}-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]-2-methyl-benzamide
Formula:C13 H15 N3 O3
SMILES:Cc1cc(N)ccc1C(=O)N[CH]2CCC(=O)NC2=O
InChi:InChI=1S/C13H15N3O3/c1-7-6-8(14)2-3-9(7)12(18)15-10-4-5-11(17)16-13(10)19/h2-3,6,10H,4-5,14H2,1H3,(H,15,18)(H,16,17,19)/t10-/m0/s1
Definition date:2023-04-25
Last modified:2023-11-10
Release date:2023-11-15
Identifier:4-azanyl-~{N}-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]-2-methyl-benzamide
W2F
W2F
Name:4-azanyl-~{N}-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]-2-chloranyl-benzamide
Formula:C12 H12 Cl N3 O3
SMILES:Nc1ccc(c(Cl)c1)C(=O)N[CH]2CCC(=O)NC2=O
InChi:InChI=1S/C12H12ClN3O3/c13-8-5-6(14)1-2-7(8)11(18)15-9-3-4-10(17)16-12(9)19/h1-2,5,9H,3-4,14H2,(H,15,18)(H,16,17,19)/t9-/m0/s1
Definition date:2023-04-25
Last modified:2023-11-10
Release date:2023-11-15
Identifier:4-azanyl-~{N}-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]-2-chloranyl-benzamide
WIY
WIY
Name:4,4,4-trifluorobutan-1-ol
Formula:C4 H7 F3 O
SMILES:FC(F)(F)CCCO
InChi:InChI=1S/C4H7F3O/c5-4(6,7)2-1-3-8/h8H,1-3H2
Definition date:2023-05-15
Last modified:2023-11-10
Release date:2023-11-15
Identifier:4,4,4-trifluorobutan-1-ol
X3I
X3I
Name:(5R)-5-{(1R,3aS,3bR,5aR,7R,9aS,9bS,11aR)-9a,11a-dimethyl-7-[(prop-2-yn-1-yl)oxy]hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl}-1-fluorohexan-2-one (non-preferred name)
Formula:C28 H43 F O2
SMILES:FCC(=O)CCC(C)C1CCC2C3CCC4CC(CCC4(C)C3CCC12C)OCC#C
InChi:InChI=1S/C28H43FO2/c1-5-16-31-22-12-14-27(3)20(17-22)7-9-23-25-11-10-24(19(2)6-8-21(30)18-29)28(25,4)15-13-26(23)27/h1,19-20,22-26H,6-18H2,2-4H3/t19-,20-,22-,23+,24-,25+,26+,27+,28-/m1/s1
Definition date:2022-10-26
Last modified:2023-11-10
Release date:2023-11-15
Identifier:(5R)-5-{(1R,3aS,3bR,5aR,7R,9aS,9bS,11aR)-9a,11a-dimethyl-7-[(prop-2-yn-1-yl)oxy]hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl}-1-fluorohexan-2-one (non-preferred name)
XHB
XHB
Name:2,4,6-trifluorobenzaldehyde
Formula:C7 H3 F3 O
SMILES:O=Cc1c(F)cc(F)cc1F
InChi:InChI=1S/C7H3F3O/c8-4-1-6(9)5(3-11)7(10)2-4/h1-3H
Definition date:2022-11-17
Last modified:2023-11-10
Release date:2023-11-15
Identifier:2,4,6-trifluorobenzaldehyde

224201

數據於2024-08-28公開中

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