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L6X

L6X
Name:	4-methoxy-3-oxidanyl-benzoic acid
Formula:	C8 H8 O4
SMILES:	COc1ccc(cc1O)C(O)=O
InChi:	InChI=1S/C8H8O4/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4,9H,1H3,(H,10,11)
Definition date:	2022-11-16
Last modified:	2023-11-17
Release date:	2023-11-22
Identifier:	4-methoxy-3-oxidanyl-benzoic acid

LN9

LN9
Name:	1-[2-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,6-bis(oxidanyl)phenyl]-3-(4-hydroxyphenyl)propan-1-one
Formula:	C21 H24 O10
SMILES:	OC[CH]1O[CH](Oc2cc(O)cc(O)c2C(=O)CCc3ccc(O)cc3)[CH](O)[CH](O)[CH]1O
InChi:	InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1
Synonyms:	Phlorizin
Definition date:	2022-12-01
Last modified:	2023-11-17
Release date:	2023-11-22
Identifier:	1-[2-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,6-bis(oxidanyl)phenyl]-3-(4-hydroxyphenyl)propan-1-one

A3Z

A3Z
Name:	~{S}-[2-[3-[[(2~{R})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] (~{E})-but-2-enethioate
Formula:	C15 H27 N2 O8 P S
SMILES:	CC=CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
InChi:	InChI=1S/C15H27N2O8PS/c1-4-5-12(19)27-9-8-16-11(18)6-7-17-14(21)13(20)15(2,3)10-25-26(22,23)24/h4-5,13,20H,6-10H2,1-3H3,(H,16,18)(H,17,21)(H2,22,23,24)/b5-4+/t13-/m0/s1
Definition date:	2023-07-17
Last modified:	2023-11-17
Release date:	2023-11-22
Identifier:	~{S}-[2-[3-[[(2~{R})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] (~{E})-but-2-enethioate

A5S

A5S
Name:	~{S}-[2-[3-[[(2~{R})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] 3-oxidanylidenebutanethioate
Formula:	C15 H27 N2 O9 P S
SMILES:	CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
InChi:	InChI=1S/C15H27N2O9PS/c1-10(18)8-12(20)28-7-6-16-11(19)4-5-17-14(22)13(21)15(2,3)9-26-27(23,24)25/h13,21H,4-9H2,1-3H3,(H,16,19)(H,17,22)(H2,23,24,25)/t13-/m0/s1
Definition date:	2023-07-17
Last modified:	2023-11-17
Release date:	2023-11-22
Identifier:	~{S}-[2-[3-[[(2~{R})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] 3-oxidanylidenebutanethioate

E8T

E8T
Name:	(1Z,3E,5S,7S,8R,9S,10S,11R,13R,15R,16S,18Z,25S)-11-ethyl-2,7-dihydroxy-10-methyl-21,26-diazapentacyclo[23.2.1.09,13.08,15.05,16]octacosa-1(2),3,18-triene-20,27,28-trione
Formula:	C29 H40 N2 O5
SMILES:	CC[CH]1C[CH]2C[CH]3[CH]4CC=CC(=O)NCCC[CH]5NC(=O)C(=C(O)C=C[CH]4C[CH](O)[CH]3[CH]2[CH]1C)C5=O
InChi:	InChI=1S/C29H40N2O5/c1-3-16-12-18-13-20-19-6-4-8-24(34)30-11-5-7-21-28(35)27(29(36)31-21)22(32)10-9-17(19)14-23(33)26(20)25(18)15(16)2/h4,8-10,15-21,23,25-26,32-33H,3,5-7,11-14H2,1-2H3,(H,30,34)(H,31,36)/b8-4-,10-9+,27-22-/t15-,16+,17+,18+,19-,20+,21-,23-,25+,26-/m0/s1
Synonyms:	10-epi-deOH-HSAF
Definition date:	2023-06-14
Last modified:	2023-11-17
Release date:	2023-11-22

IJJ

IJJ
Name:	3-(3,4-dimethoxyphenyl)-~{N}-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4-oxadiazole-5-carboxamide
Formula:	C21 H23 N3 O6
SMILES:	COc1ccc(CCNC(=O)c2onc(n2)c3ccc(OC)c(OC)c3)cc1OC
InChi:	InChI=1S/C21H23N3O6/c1-26-15-7-5-13(11-17(15)28-3)9-10-22-20(25)21-23-19(24-30-21)14-6-8-16(27-2)18(12-14)29-4/h5-8,11-12H,9-10H2,1-4H3,(H,22,25)
Definition date:	2023-08-01
Last modified:	2023-11-17
Release date:	2023-11-22
Identifier:	3-(3,4-dimethoxyphenyl)-~{N}-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4-oxadiazole-5-carboxamide

IKG

IKG
Name:	~{N}-[(1~{R})-2-[4-(azetidin-1-ylcarbonyl)phenyl]-1-cyano-ethyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxamide
Formula:	C24 H23 N5 O5
SMILES:	COc1ccc(cc1OC)c2noc(n2)C(=O)N[CH](Cc3ccc(cc3)C(=O)N4CCC4)C#N
InChi:	InChI=1S/C24H23N5O5/c1-32-19-9-8-17(13-20(19)33-2)21-27-23(34-28-21)22(30)26-18(14-25)12-15-4-6-16(7-5-15)24(31)29-10-3-11-29/h4-9,13,18H,3,10-12H2,1-2H3,(H,26,30)/t18-/m1/s1
Synonyms:	ACV thioaldehyde
Definition date:	2023-08-01
Last modified:	2023-11-17
Release date:	2023-11-22
Identifier:	~{N}-[(1~{R})-2-[4-(azetidin-1-ylcarbonyl)phenyl]-1-cyano-ethyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxamide

IL8

IL8
Name:	~{N}-[2-[4-(azetidin-1-ylcarbonyl)phenyl]ethyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxamide
Formula:	C23 H24 N4 O5
SMILES:	COc1ccc(cc1OC)c2noc(n2)C(=O)NCCc3ccc(cc3)C(=O)N4CCC4
InChi:	InChI=1S/C23H24N4O5/c1-30-18-9-8-17(14-19(18)31-2)20-25-22(32-26-20)21(28)24-11-10-15-4-6-16(7-5-15)23(29)27-12-3-13-27/h4-9,14H,3,10-13H2,1-2H3,(H,24,28)
Definition date:	2023-08-01
Last modified:	2023-11-17
Release date:	2023-11-22
Identifier:	~{N}-[2-[4-(azetidin-1-ylcarbonyl)phenyl]ethyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxamide

IYJ

IYJ
Name:	(6M)-6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine
Formula:	C9 H7 Cl2 N5
SMILES:	Clc1cccc(c1Cl)c1nnc(N)nc1N
InChi:	InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16)
Definition date:	2023-08-04
Last modified:	2023-11-17
Release date:	2023-11-22
Identifier:	(6M)-6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine

K1C

K1C
Name:	9-[(1~{R},6~{R},8~{R},9~{R},10~{R},15~{R},17~{R},18~{S})-8-(6-aminopurin-9-yl)-9,18-bis(fluoranyl)-3,12-bis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13-pentaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-17-yl]purin-6-amine
Formula:	C21 H24 F2 N10 O9 P2
SMILES:	Nc1ncnc2n(cnc12)[CH]3C[CH]4CO[P](O)(=O)O[CH]5[CH](F)[CH](O[CH]5CO[P](O)(=O)O[CH]4[CH]3F)n6cnc7c(N)ncnc67
InChi:	InChI=1S/C21H24F2N10O9P2/c22-11-9(32-6-30-13-17(24)26-4-28-19(13)32)1-8-2-38-43(34,35)42-16-10(3-39-44(36,37)41-15(8)11)40-21(12(16)23)33-7-31-14-18(25)27-5-29-20(14)33/h4-12,15-16,21H,1-3H2,(H,34,35)(H,36,37)(H2,24,26,28)(H2,25,27,29)/t8-,9-,10-,11+,12-,15-,16-,21-/m1/s1
Definition date:	2022-05-16
Last modified:	2023-11-17
Release date:	2023-11-22
Identifier:	9-[(1~{R},6~{R},8~{R},9~{R},10~{R},15~{R},17~{R},18~{S})-8-(6-aminopurin-9-yl)-9,18-bis(fluoranyl)-3,12-bis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13-pentaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-17-yl]purin-6-amine

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

KPI

KPI
Name:	(2S)-2-amino-6-[(1-hydroxy-1-oxo-propan-2-ylidene)amino]hexanoic acid
Formula:	C9 H16 N2 O4
SMILES:	OC(C(N)CCCCN=C(/C)C(O)=O)=O
InChi:	InChI=1S/C9H16N2O4/c1-6(8(12)13)11-5-3-2-4-7(10)9(14)15/h7H,2-5,10H2,1H3,(H,12,13)(H,14,15)/b11-6+/t7-/m0/s1
Definition date:	2008-07-25
Last modified:	2023-11-11
Identifier:	(E)-N~6~-(1-carboxyethylidene)-L-lysine

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

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

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

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

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

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

XHF

XHF
Name:	2,6-dibromo-4-[(E)-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethenyl]phenol
Formula:	C13 H12 Br2 N2 O
SMILES:	Cc1n[NH]c(C)c1/C=C/c1cc(Br)c(O)c(Br)c1
InChi:	InChI=1S/C13H12Br2N2O/c1-7-10(8(2)17-16-7)4-3-9-5-11(14)13(18)12(15)6-9/h3-6,18H,1-2H3,(H,16,17)/b4-3+
Definition date:	2022-11-17
Last modified:	2023-11-10
Release date:	2023-11-15
Identifier:	2,6-dibromo-4-[(E)-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethenyl]phenol

XID

XID
Name:	(1S,2R,3R,4S,5R,6R)-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-/m1/s1
Definition date:	2023-11-02
Last modified:	2023-11-10
Release date:	2023-11-15
Identifier:	(1S,2R,3R,4S,5R,6R)-5,6-dihydroxycyclohexane-1,2,3,4-tetrayl tetrakis[dihydrogen (phosphate)]

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223532

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