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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
TXR
TXR
Name:5-(3-carboxyphenyl)furan-2-carboxylic acid
Formula:C12 H8 O5
SMILES:OC(=O)c1oc(cc1)c2cccc(c2)C(O)=O
InChi:InChI=1S/C12H8O5/c13-11(14)8-3-1-2-7(6-8)9-4-5-10(17-9)12(15)16/h1-6H,(H,13,14)(H,15,16)
Definition date:2023-08-30
Last modified:2023-11-10
Release date:2023-11-15
Identifier:5-(3-carboxyphenyl)furan-2-carboxylic acid
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
E5I
E5I
Name:(1Z,3E,5S,8R,9S,10S,11R,13R,15R,16S,18Z,24S,25S)-11-ethyl-2,24-dihydroxy-10-methyl-21,26-diazapentacyclo[23.2.1.09,13.08,15.05,16]octacosa-1(2),3,18-triene-7,20,27,28-tetraone
Formula:C29 H38 N2 O6
SMILES:CC[CH]1C[CH]2C[CH]3[CH]4CC=CC(=O)NCC[CH](O)[CH]5NC(=O)C(=C(O)C=C[CH]4CC(=O)[CH]3[CH]2[CH]1C)C5=O
InChi:InChI=1S/C29H38N2O6/c1-3-15-11-17-12-19-18-5-4-6-23(35)30-10-9-21(33)27-28(36)26(29(37)31-27)20(32)8-7-16(18)13-22(34)25(19)24(17)14(15)2/h4,6-8,14-19,21,24-25,27,32-33H,3,5,9-13H2,1-2H3,(H,30,35)(H,31,37)/b6-4-,8-7+,26-20-/t14-,15+,16+,17+,18-,19+,21-,24+,25-,27-/m0/s1
Synonyms:10-Epi-maltophilin
Definition date:2023-06-14
Last modified:2023-11-10
Release date:2023-11-15
LFL
LFL
Name:(2S,3R,4R,5S,6R)-2-[4-chloranyl-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methylsulfanyl-oxane-3,4,5-triol
Formula:C21 H25 Cl O5 S
SMILES:CCOc1ccc(Cc2cc(ccc2Cl)[CH]3O[CH](SC)[CH](O)[CH](O)[CH]3O)cc1
InChi:InChI=1S/C21H25ClO5S/c1-3-26-15-7-4-12(5-8-15)10-14-11-13(6-9-16(14)22)20-18(24)17(23)19(25)21(27-20)28-2/h4-9,11,17-21,23-25H,3,10H2,1-2H3/t17-,18-,19+,20+,21-/m1/s1
Synonyms:Sotagliflozin
Definition date:2022-11-18
Last modified:2023-11-10
Release date:2023-11-15
Identifier:(2~{S},3~{R},4~{R},5~{S},6~{R})-2-[4-chloranyl-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methylsulfanyl-oxane-3,4,5-triol
LE6
LE6
Name:(2S,3R,4R,5S,6R)-2-[4-chloranyl-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
Formula:C21 H25 Cl O6
SMILES:CCOc1ccc(Cc2cc(ccc2Cl)[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)cc1
InChi:InChI=1S/C21H25ClO6/c1-2-27-15-6-3-12(4-7-15)9-14-10-13(5-8-16(14)22)21-20(26)19(25)18(24)17(11-23)28-21/h3-8,10,17-21,23-26H,2,9,11H2,1H3/t17-,18-,19+,20-,21+/m1/s1
Synonyms:Dapagliflozin
Definition date:2022-11-18
Last modified:2023-11-10
Release date:2023-11-15
Identifier:(2~{S},3~{R},4~{R},5~{S},6~{R})-2-[4-chloranyl-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
F7Z
F7Z
Name:(1Z,3E,5S,7R,8R,10R,11R,12S,13R,15S,16R,17S,19Z,26S)-11-ethyl-2-hydroxy-10-methyl-22,27-diaza-14 oxahexacyclo[24.2.1.05,17.07,16.013,15.08,12]nonacosa-1(2),3,19-triene-21,28,29-trione
Formula:C29 H38 N2 O5
SMILES:CC[CH]1[CH](C)C[CH]2[CH]3C[CH]4C=CC(=C5C(=O)N[CH](CCCNC(=O)C=CC[CH]4[CH]3[CH]6O[CH]6[CH]12)C5=O)O
InChi:InChI=1S/C29H38N2O5/c1-3-16-14(2)12-18-19-13-15-9-10-21(32)25-26(34)20(31-29(25)35)7-5-11-30-22(33)8-4-6-17(15)24(19)28-27(36-28)23(16)18/h4,8-10,14-20,23-24,27-28,32H,3,5-7,11-13H2,1-2H3,(H,30,33)(H,31,35)/b8-4-,10-9+,25-21-/t14-,15-,16-,17+,18-,19-,20+,23+,24-,27-,28+/m1/s1
Synonyms:epoxyikarugamycin
Definition date:2023-06-29
Last modified:2023-11-10
Release date:2023-11-15
EIA
EIA
Name:(1Z,3E,5S,7R,8R,10R,11R,12S,15R,16S,18Z,25S)-11-ethyl-2-hydroxy-10-methyl-21,26-diazapentacyclo[23.2.1.05,16.07,15.08,12]octacosa-1(2),3,13,18-tetraene-20,27,28-trione
Formula:C29 H38 N2 O4
SMILES:CC[CH]1[CH](C)C[CH]2[CH]3C[CH]4C=CC(=C5C(=O)N[CH](CCCNC(=O)C=CC[CH]4[CH]3C=C[CH]12)C5=O)O
InChi:InChI=1S/C29H38N2O4/c1-3-18-16(2)14-22-20(18)10-11-21-19-6-4-8-26(33)30-13-5-7-24-28(34)27(29(35)31-24)25(32)12-9-17(19)15-23(21)22/h4,8-12,16-24,32H,3,5-7,13-15H2,1-2H3,(H,30,33)(H,31,35)/b8-4-,12-9+,27-25-/t16-,17-,18-,19+,20+,21-,22+,23+,24+/m1/s1
Synonyms:ikarugamycin
Definition date:2023-06-14
Last modified:2023-11-10
Release date:2023-11-15
EIU
EIU
Name:(1Z,3E,5E,7S,8R,10S,11R,13R,15R,16E,18E,25S)-11-ethyl-2,7-dihydroxy-10-methyl-21,26-diazatetracyclo[23.2.1.09,13.08,15]octacosa-1(2),3,5,16,18-pentaene-20,27,28-trione
Formula:C29 H40 N2 O5
SMILES:CC[CH]1C[CH]2C[CH]3CC=CCC(=O)NCCC[CH]4NC(=O)C(=C(O)C=CC=C[CH](O)[CH]3[CH]2[CH]1C)C4=O
InChi:InChI=1S/C29H40N2O5/c1-3-18-15-20-16-19-9-4-7-13-24(34)30-14-8-10-21-28(35)27(29(36)31-21)23(33)12-6-5-11-22(32)26(19)25(20)17(18)2/h4-7,11-12,17-22,25-26,32-33H,3,8-10,13-16H2,1-2H3,(H,30,34)(H,31,36)/b7-4+,11-5+,12-6+,27-23-/t17-,18+,19-,20+,21-,22-,25+,26-/m0/s1
Definition date:2023-06-15
Last modified:2023-11-10
Release date:2023-11-15
67I
67I
Name:(2S)-2-azanyl-3-[5,7-bis(bromanyl)-1H-indol-3-yl]propanoic acid
Formula:C11 H10 Br2 N2 O2
SMILES:N[CH](Cc1c[nH]c2c(Br)cc(Br)cc12)C(O)=O
InChi:InChI=1S/C11H10Br2N2O2/c12-6-2-7-5(1-9(14)11(16)17)4-15-10(7)8(13)3-6/h2-4,9,15H,1,14H2,(H,16,17)/t9-/m0/s1
Definition date:2023-01-12
Last modified:2023-11-10
Release date:2023-11-15
Identifier:(2~{S})-2-azanyl-3-[5,7-bis(bromanyl)-1~{H}-indol-3-yl]propanoic acid
JFF
JFF
Name:(2R)-3-[2-(aminomethyl)-3-azanyl-1-[4-[2-(2-chloranylethanoylamino)ethylcarbamoyl]phenyl]prop-1-enyl]sulfanyl-2-(carboxyamino)propanoic acid
Formula:C19 H26 Cl N5 O6 S
SMILES:NCC(CN)=C(SCC(NC(O)=O)C(O)=O)c1ccc(cc1)C(=O)NCCNC(=O)CCl
InChi:InChI=1S/C19H26ClN5O6S/c20-7-15(26)23-5-6-24-17(27)12-3-1-11(2-4-12)16(13(8-21)9-22)32-10-14(18(28)29)25-19(30)31/h1-4,14,25H,5-10,21-22H2,(H,23,26)(H,24,27)(H,28,29)(H,30,31)
Definition date:2022-08-10
Last modified:2023-11-10
Release date:2023-11-15
Identifier:(2~{R})-3-[2-(aminomethyl)-3-azanyl-1-[4-[2-(2-chloranylethanoylamino)ethylcarbamoyl]phenyl]prop-1-enyl]sulfanyl-2-(carboxyamino)propanoic acid
JJ9
JJ9
Name:N-(2-acetamidoethyl)-4-(4-methanoyl-1,3-thiazol-2-yl)benzamide
Formula:C15 H15 N3 O3 S
SMILES:CC(=O)NCCNC(=O)c1ccc(cc1)c2scc(C=O)n2
InChi:InChI=1S/C15H15N3O3S/c1-10(20)16-6-7-17-14(21)11-2-4-12(5-3-11)15-18-13(8-19)9-22-15/h2-5,8-9H,6-7H2,1H3,(H,16,20)(H,17,21)
Definition date:2022-08-18
Last modified:2023-11-10
Release date:2023-11-15
Identifier:~{N}-(2-acetamidoethyl)-4-(4-methanoyl-1,3-thiazol-2-yl)benzamide
QMU
QMU
Name:Bretazenil
Formula:C19 H20 Br N3 O3
SMILES:CC(C)(C)OC(=O)c1ncn2c3cccc(Br)c3C(=O)N4CCC[CH]4c12
InChi:InChI=1S/C19H20BrN3O3/c1-19(2,3)26-18(25)15-16-13-8-5-9-22(13)17(24)14-11(20)6-4-7-12(14)23(16)10-21-15/h4,6-7,10,13H,5,8-9H2,1-3H3/t13-/m0/s1
Synonyms:~{tert}-butyl (7~{S})-14-bromanyl-12-oxidanylidene-2,4,11-triazatetracyclo[11.4.0.0^{2,6}.0^{7,11}]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate
Definition date:2022-11-09
Last modified:2023-11-10
Release date:2023-11-15
Identifier:~{tert}-butyl (7~{S})-14-bromanyl-12-oxidanylidene-2,4,11-triazatetracyclo[11.4.0.0^{2,6}.0^{7,11}]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate
QQS
QQS
Name:2-cyclohexyl-6-methoxy-~{N}-methyl-~{N}-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
Formula:C31 H49 N5 O2
SMILES:COc1cc2c(cc1OCCCN3CCCC3)nc(nc2N(C)C4CCN(CC4)C(C)C)C5CCCCC5
InChi:InChI=1S/C31H49N5O2/c1-23(2)36-18-13-25(14-19-36)34(3)31-26-21-28(37-4)29(38-20-10-17-35-15-8-9-16-35)22-27(26)32-30(33-31)24-11-6-5-7-12-24/h21-25H,5-20H2,1-4H3
Definition date:2022-11-11
Last modified:2023-11-10
Release date:2023-11-15
Identifier:2-cyclohexyl-6-methoxy-~{N}-methyl-~{N}-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
E9V
E9V
Name:N-methyl-L-histidine
Formula:C7 H11 N3 O2
SMILES:CNC(Cc1cnc[NH]1)C(=O)O
InChi:InChI=1S/C7H11N3O2/c1-8-6(7(11)12)2-5-3-9-4-10-5/h3-4,6,8H,2H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1
Definition date:2017-12-14
Last modified:2023-11-08
Release date:2018-04-18
Identifier:N-methyl-L-histidine
XQZ
XQZ
Name:N-T-Butylhydroxylamine
Formula:C4 H11 N O
SMILES:CC(C)(C)NO
InChi:InChI=1S/C4H11NO/c1-4(2,3)5-6/h5-6H,1-3H3
Synonyms:N-hydroxy-2-methylpropan-2-amine
Definition date:2022-12-05
Last modified:2023-11-06
Release date:2023-07-12
Identifier:N-hydroxy-2-methylpropan-2-amine
XY9
XY9
Name:2,3,4-tri-O-sulfo-beta-D-xylopyranose
Formula:C5 H10 O14 S3
SMILES:OC1OCC(OS(=O)(=O)O)C(OS(=O)(=O)O)C1OS(=O)(=O)O
InChi:InChI=1S/C5H10O14S3/c6-5-4(19-22(13,14)15)3(18-21(10,11)12)2(1-16-5)17-20(7,8)9/h2-6H,1H2,(H,7,8,9)(H,10,11,12)(H,13,14,15)/t2-,3+,4-,5-/m1/s1
Definition date:2022-08-09
Last modified:2023-11-06
Release date:2023-07-12
Identifier:2,3,4-tri-O-sulfo-beta-D-xylopyranose
RXU
RXU
Name:2-[(3'S)-6-chloro-2'-oxo-1'-(5,6,7,8-tetrahydroisoquinolin-4-yl)-1H-spiro[isoquinoline-4,3'-pyrrolidin]-2(3H)-yl]-N-methylacetamide
Formula:C24 H27 Cl N4 O2
SMILES:CNC(=O)CN1Cc2ccc(Cl)cc2C2(CCN(C2=O)c2cncc3CCCCc32)C1
InChi:InChI=1S/C24H27ClN4O2/c1-26-22(30)14-28-13-17-6-7-18(25)10-20(17)24(15-28)8-9-29(23(24)31)21-12-27-11-16-4-2-3-5-19(16)21/h6-7,10-12H,2-5,8-9,13-15H2,1H3,(H,26,30)/t24-/m1/s1
Definition date:2023-08-22
Last modified:2023-11-03
Release date:2023-11-08
Identifier:2-[(3'S)-6-chloro-2'-oxo-1'-(5,6,7,8-tetrahydroisoquinolin-4-yl)-1H-spiro[isoquinoline-4,3'-pyrrolidin]-2(3H)-yl]-N-methylacetamide
USC
USC
Name:5-[(methylsulfonyl)amino]benzene-1,3-dicarboxylic acid
Formula:C9 H9 N O6 S
SMILES:O=S(=O)(Nc1cc(cc(c1)C(=O)O)C(=O)O)C
InChi:InChI=1S/C9H9NO6S/c1-17(15,16)10-7-3-5(8(11)12)2-6(4-7)9(13)14/h2-4,10H,1H3,(H,11,12)(H,13,14)
Definition date:2011-12-08
Last modified:2023-11-03
Release date:2013-01-11
Identifier:5-[(methylsulfonyl)amino]benzene-1,3-dicarboxylic acid
VNW
VNW
Name:8-azanyl-4-methylselanyl-quinoline-2-carboxylic acid
Formula:C11 H10 N2 O2 Se
SMILES:C[Se]c1cc(nc2c(N)cccc12)C(O)=O
InChi:InChI=1S/C11H10N2O2Se/c1-16-9-5-8(11(14)15)13-10-6(9)3-2-4-7(10)12/h2-5H,12H2,1H3,(H,14,15)
Definition date:2023-09-14
Last modified:2023-11-03
Release date:2023-10-11
Identifier:8-azanyl-4-methylselanyl-quinoline-2-carboxylic acid
RYB
RYB
Name:1-{[(3'S)-6-chloro-1'-{6-[2-(dimethylamino)ethoxy]isoquinolin-4-yl}-2'-oxo-1H-spiro[isoquinoline-4,3'-pyrrolidine]-2(3H)-sulfonyl]methyl}cyclopropane-1-carbonitrile
Formula:C30 H32 Cl N5 O4 S
SMILES:CN(C)CCOc1cc2c(cc1)cncc2N1CCC2(CN(Cc3ccc(Cl)cc32)S(=O)(=O)CC2(C#N)CC2)C1=O
InChi:InChI=1S/C30H32ClN5O4S/c1-34(2)11-12-40-24-6-4-21-15-33-16-27(25(21)14-24)36-10-9-30(28(36)37)19-35(17-22-3-5-23(31)13-26(22)30)41(38,39)20-29(18-32)7-8-29/h3-6,13-16H,7-12,17,19-20H2,1-2H3/t30-/m1/s1
Definition date:2023-08-22
Last modified:2023-11-03
Release date:2023-11-08
Identifier:1-{[(3'S)-6-chloro-1'-{6-[2-(dimethylamino)ethoxy]isoquinolin-4-yl}-2'-oxo-1H-spiro[isoquinoline-4,3'-pyrrolidine]-2(3H)-sulfonyl]methyl}cyclopropane-1-carbonitrile
H9D
H9D
Name:(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[2-[[9-[(2~{R},3~{R},4~{S},5~{S})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-6-yl]amino]ethylamino]methyl]oxolane-3,4-diol
Formula:C22 H29 N11 O7
SMILES:Nc1ncnc2n(cnc12)[CH]3O[CH](CNCCNc4ncnc5n(cnc45)[CH]6O[CH](CO)[CH](O)[CH]6O)[CH](O)[CH]3O
InChi:InChI=1S/C22H29N11O7/c23-17-11-19(28-5-26-17)32(7-30-11)21-15(37)13(35)9(39-21)3-24-1-2-25-18-12-20(29-6-27-18)33(8-31-12)22-16(38)14(36)10(4-34)40-22/h5-10,13-16,21-22,24,34-38H,1-4H2,(H2,23,26,28)(H,25,27,29)
Definition date:2023-07-21
Last modified:2023-11-03
Release date:2023-11-08
Identifier:(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[2-[[9-[(2~{R},3~{R},4~{S},5~{S})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-6-yl]amino]ethylamino]methyl]oxolane-3,4-diol
VO8
VO8
Name:5-(2-{2-[2-oxo-3-(prop-2-enoyl)-2,3-dihydro-1H-benzimidazol-1-yl]ethoxy}phenoxy)naphthalene-2-carbonitrile
Formula:C29 H23 N3 O4
SMILES:N#Cc1ccc2c(c1)cccc2Oc1ccccc1OCCN1c2ccccc2N(C(=O)CC)C1=O
InChi:InChI=1S/C29H23N3O4/c1-2-28(33)32-24-10-4-3-9-23(24)31(29(32)34)16-17-35-26-11-5-6-12-27(26)36-25-13-7-8-21-18-20(19-30)14-15-22(21)25/h3-15,18H,2,16-17H2,1H3
Definition date:2023-09-14
Last modified:2023-11-03
Release date:2023-11-08
Identifier:5-{2-[2-(2-oxo-3-propanoyl-2,3-dihydro-1H-benzimidazol-1-yl)ethoxy]phenoxy}naphthalene-2-carbonitrile
RYH
RYH
Name:4-(4-aminocarbonylphenoxy)benzoic acid
Formula:C14 H11 N O4
SMILES:NC(=O)c1ccc(Oc2ccc(cc2)C(O)=O)cc1
InChi:InChI=1S/C14H11NO4/c15-13(16)9-1-5-11(6-2-9)19-12-7-3-10(4-8-12)14(17)18/h1-8H,(H2,15,16)(H,17,18)
Definition date:2023-04-05
Last modified:2023-11-03
Release date:2023-04-12
Identifier:4-(4-aminocarbonylphenoxy)benzoic acid

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