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TXH

TXH
Name:	~{tert}-butyl ~{N}-[(2~{S})-3-(1~{H}-indol-3-yl)-1-(2-methanoylhydrazinyl)-1-oxidanylidene-propan-2-yl]carbamate
Formula:	C17 H22 N4 O4
SMILES:	CC(C)(C)OC(=O)N[CH](Cc1c[nH]c2ccccc12)C(=O)NNC=O
InChi:	InChI=1S/C17H22N4O4/c1-17(2,3)25-16(24)20-14(15(23)21-19-10-22)8-11-9-18-13-7-5-4-6-12(11)13/h4-7,9-10,14,18H,8H2,1-3H3,(H,19,22)(H,20,24)(H,21,23)/t14-/m0/s1
Definition date:	2023-01-13
Last modified:	2023-01-20
Release date:	2023-01-25
Identifier:	~{tert}-butyl ~{N}-[(2~{S})-3-(1~{H}-indol-3-yl)-1-(2-methanoylhydrazinyl)-1-oxidanylidene-propan-2-yl]carbamate

KO0

KO0
Name:	Himbacine
Formula:	C22 H35 N O2
SMILES:	C[CH]1CCC[CH](C=C[CH]2[CH]3CCCC[CH]3C[CH]4[CH]2[CH](C)OC4=O)N1C
InChi:	InChI=1S/C22H35NO2/c1-14-7-6-9-17(23(14)3)11-12-19-18-10-5-4-8-16(18)13-20-21(19)15(2)25-22(20)24/h11-12,14-21H,4-10,13H2,1-3H3/b12-11+/t14-,15-,16+,17+,18+,19-,20-,21+/m0/s1
Synonyms:	(3S,3aR,4S,4R,8aR,9aS)-4-[(E)-2-[(2R,6S)-1,6-dimethylpiperidin-2-yl]ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
Definition date:	2022-05-31
Last modified:	2023-01-20
Release date:	2023-01-25
Identifier:	(3~{S},3~{a}~{R},4~{S},4~{a}~{R},8~{a}~{R},9~{a}~{S})-4-[(~{E})-2-[(2~{R},6~{S})-1,6-dimethylpiperidin-2-yl]ethenyl]-3-methyl-3~{a},4,4~{a},5,6,7,8,8~{a},9,9~{a}-decahydro-3~{H}-benzo[f][2]benzofuran-1-one

LDL

LDL
Name:	4-[[4-[4-(imidazolidin-2-ylideneamino)phenyl]-1,2,3-triazol-1-yl]methyl]benzohydrazide
Formula:	C19 H20 N8 O
SMILES:	NNC(=O)c1ccc(Cn2cc(nn2)c3ccc(cc3)N=C4NCCN4)cc1
InChi:	InChI=1S/C19H20N8O/c20-24-18(28)15-3-1-13(2-4-15)11-27-12-17(25-26-27)14-5-7-16(8-6-14)23-19-21-9-10-22-19/h1-8,12H,9-11,20H2,(H,24,28)(H2,21,22,23)
Definition date:	2022-07-01
Last modified:	2023-01-20
Release date:	2023-01-25
Identifier:	4-[[4-[4-(imidazolidin-2-ylideneamino)phenyl]-1,2,3-triazol-1-yl]methyl]benzohydrazide

MV0

MV0
Name:	7-acetyl-4-methoxy-1-benzofuran-3(2H)-one
Formula:	C11 H10 O4
SMILES:	CC(=O)c1ccc(OC)c2c1OCC2=O
InChi:	InChI=1S/C11H10O4/c1-6(12)7-3-4-9(14-2)10-8(13)5-15-11(7)10/h3-4H,5H2,1-2H3
Definition date:	2022-03-17
Last modified:	2023-01-20
Release date:	2023-01-25
Identifier:	7-acetyl-4-methoxy-1-benzofuran-3(2H)-one

7UT

7UT
Name:	12-methoxylauric acid
Formula:	C13 H26 O3
SMILES:	COCCCCCCCCCCCC(O)=O
InChi:	InChI=1S/C13H26O3/c1-16-12-10-8-6-4-2-3-5-7-9-11-13(14)15/h2-12H2,1H3,(H,14,15)
Synonyms:	12-methoxydodecanoic acid
Definition date:	2021-09-06
Last modified:	2023-01-20
Release date:	2023-01-25
Identifier:	12-methoxydodecanoic acid

5Z6

5Z6
Name:	4-[(E)-3-(3,5-ditert-butylphenyl)-3-oxidanylidene-prop-1-enyl]benzoic acid
Formula:	C24 H28 O3
SMILES:	CC(C)(C)c1cc(cc(c1)C(C)(C)C)C(=O)C=Cc2ccc(cc2)C(O)=O
InChi:	InChI=1S/C24H28O3/c1-23(2,3)19-13-18(14-20(15-19)24(4,5)6)21(25)12-9-16-7-10-17(11-8-16)22(26)27/h7-15H,1-6H3,(H,26,27)/b12-9+
Definition date:	2022-02-04
Last modified:	2023-01-20
Release date:	2023-01-25
Identifier:	4-[(~{E})-3-(3,5-di~{tert}-butylphenyl)-3-oxidanylidene-prop-1-enyl]benzoic acid

5ZV

5ZV
Name:	[[(2~{R},3~{R},4~{S},5~{R})-5-(3-aminocarbonylpyridin-1-yl)-4-fluoranyl-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
Formula:	C21 H27 F N7 O13 P2
SMILES:	NC(=O)c1ccc[n](c1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2F
InChi:	InChI=1S/C21H27FN7O13P2/c22-12-14(30)10(40-20(12)28-3-1-2-9(4-28)18(24)33)5-38-43(34,35)42-44(36,37)39-6-11-15(31)16(32)21(41-11)29-8-27-13-17(23)25-7-26-19(13)29/h1-4,7-8,10-12,14-16,20-21,30-32H,5-6H2,(H2,24,33)(H,34,35)(H,36,37)(H2,23,25,26)/t10-,11-,12+,14-,15-,16-,20-,21-/m1/s1
Definition date:	2022-02-10
Last modified:	2023-01-20
Release date:	2023-01-25
Identifier:	[[(2~{R},3~{R},4~{S},5~{R})-5-(3-aminocarbonylpyridin-1-yl)-4-fluoranyl-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate

5ZY

5ZY
Name:	[[(3~{a}~{S},5~{R},6~{R},6~{a}~{R})-2-azanylidene-3-[(4~{R})-4-azanyl-5-oxidanylidene-pentyl]-6-oxidanyl-3~{a},5,6,6~{a}-tetrahydrofuro[2,3-d][1,3]oxazol-5-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
Formula:	C21 H32 N8 O14 P2
SMILES:	N[CH](CCCN1[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2OC1=N)C=O
InChi:	InChI=1S/C21H32N8O14P2/c22-9(4-30)2-1-3-28-20-16(42-21(28)24)14(32)11(41-20)6-39-45(36,37)43-44(34,35)38-5-10-13(31)15(33)19(40-10)29-8-27-12-17(23)25-7-26-18(12)29/h4,7-11,13-16,19-20,24,31-33H,1-3,5-6,22H2,(H,34,35)(H,36,37)(H2,23,25,26)/b24-21-/t9-,10-,11-,13-,14-,15-,16-,19-,20+/m1/s1
Definition date:	2022-02-10
Last modified:	2023-01-20
Release date:	2023-01-25
Identifier:	[[(3~{a}~{S},5~{R},6~{R},6~{a}~{R})-2-azanylidene-3-[(4~{R})-4-azanyl-5-oxidanylidene-pentyl]-6-oxidanyl-3~{a},5,6,6~{a}-tetrahydrofuro[2,3-d][1,3]oxazol-5-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate

CI0

CI0
Name:	1-(1-{(2S)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-1-oxopropan-2-yl}piperidin-4-yl)-1,3-dihydro-2H-benzimidazol-2-one
Formula:	C21 H31 N5 O2
SMILES:	CC(C(=O)N1CC(C)NC(C)C1)N1CCC(CC1)N1c2ccccc2NC1=O
InChi:	InChI=1S/C21H31N5O2/c1-14-12-25(13-15(2)22-14)20(27)16(3)24-10-8-17(9-11-24)26-19-7-5-4-6-18(19)23-21(26)28/h4-7,14-17,22H,8-13H2,1-3H3,(H,23,28)/t14-,15-,16+/m1/s1
Definition date:	2021-11-22
Last modified:	2023-01-20
Release date:	2023-01-25
Identifier:	1-(1-{(2S)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-1-oxopropan-2-yl}piperidin-4-yl)-1,3-dihydro-2H-benzimidazol-2-one

EMI

EMI
Name:	N-(2-aminophenyl)-4-((2-oxo-2-((4-sulfamoylphenethyl)amino)ethyl)amino)benzamide
Formula:	C23 H25 N5 O4 S
SMILES:	Nc1ccccc1NC(=O)c2ccc(NCC(=O)NCCc3ccc(cc3)[S](N)(=O)=O)cc2
InChi:	InChI=1S/C23H25N5O4S/c24-20-3-1-2-4-21(20)28-23(30)17-7-9-18(10-8-17)27-15-22(29)26-14-13-16-5-11-19(12-6-16)33(25,31)32/h1-12,27H,13-15,24H2,(H,26,29)(H,28,30)(H2,25,31,32)
Definition date:	2022-01-11
Last modified:	2023-01-20
Release date:	2023-01-25
Identifier:	~{N}-(2-aminophenyl)-4-[[2-oxidanylidene-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]benzamide

08O

08O
Name:	(Z)-docos-13-enoic acid
Formula:	C22 H42 O2
SMILES:	CCCCCCCCC=CCCCCCCCCCCCC(O)=O
InChi:	InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/b10-9-
Definition date:	2022-01-19
Last modified:	2023-01-20
Release date:	2023-01-25
Identifier:	(~{Z})-docos-13-enoic acid

DQ4

DQ4
Name:	5-amino-2-[(3R)-2,6-dioxopiperidin-3-yl]-1H-isoindole-1,3(2H)-dione
Formula:	C13 H11 N3 O4
SMILES:	O=C1NC(=O)CCC1N1C(=O)c2ccc(N)cc2C1=O
InChi:	InChI=1S/C13H11N3O4/c14-6-1-2-7-8(5-6)13(20)16(12(7)19)9-3-4-10(17)15-11(9)18/h1-2,5,9H,3-4,14H2,(H,15,17,18)/t9-/m1/s1
Definition date:	2021-11-30
Last modified:	2023-01-20
Release date:	2023-01-25
Identifier:	5-amino-2-[(3R)-2,6-dioxopiperidin-3-yl]-1H-isoindole-1,3(2H)-dione

DUI

DUI
Name:	4-amino-2-[(3R)-2,6-dioxopiperidin-3-yl]-1H-isoindole-1,3(2H)-dione
Formula:	C13 H11 N3 O4
SMILES:	O=C1NC(=O)CCC1N1C(=O)c2cccc(N)c2C1=O
InChi:	InChI=1S/C13H11N3O4/c14-7-3-1-2-6-10(7)13(20)16(12(6)19)8-4-5-9(17)15-11(8)18/h1-3,8H,4-5,14H2,(H,15,17,18)/t8-/m1/s1
Definition date:	2021-11-30
Last modified:	2023-01-20
Release date:	2023-01-25
Identifier:	4-amino-2-[(3R)-2,6-dioxopiperidin-3-yl]-1H-isoindole-1,3(2H)-dione

EUM

EUM
Name:	~{N}-(2-aminophenyl)-4-[[2-oxidanylidene-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]benzamide
Formula:	C22 H23 N5 O4 S
SMILES:	Nc1ccccc1NC(=O)c2ccc(NCC(=O)NCc3ccc(cc3)[S](N)(=O)=O)cc2
InChi:	InChI=1S/C22H23N5O4S/c23-19-3-1-2-4-20(19)27-22(29)16-7-9-17(10-8-16)25-14-21(28)26-13-15-5-11-18(12-6-15)32(24,30)31/h1-12,25H,13-14,23H2,(H,26,28)(H,27,29)(H2,24,30,31)
Synonyms:	N-(2-aminophenyl)-4-((2-oxo-2-((4-sulfamoylbenzyl)amino)ethyl)amino)benzamide
Definition date:	2022-01-17
Last modified:	2023-01-20
Release date:	2023-01-25
Identifier:	~{N}-(2-aminophenyl)-4-[[2-oxidanylidene-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]benzamide

EWF

EWF
Name:	2,3-dihydroindole-1-sulfonamide
Formula:	C8 H10 N2 O2 S
SMILES:	N[S](=O)(=O)N1CCc2ccccc12
InChi:	InChI=1S/C8H10N2O2S/c9-13(11,12)10-6-5-7-3-1-2-4-8(7)10/h1-4H,5-6H2,(H2,9,11,12)
Synonyms:	indoline-1-sulfonamide
Definition date:	2022-01-17
Last modified:	2023-01-20
Release date:	2023-01-25
Identifier:	2,3-dihydroindole-1-sulfonamide

2I9

2I9
Name:	(~{Z})-4-[2-[4-[[2-(4-hydroxyphenyl)-6-oxidanyl-1-benzothiophen-3-yl]oxy]phenoxy]ethylamino]-~{N},~{N}-dimethyl-but-2-enamide
Formula:	C28 H28 N2 O5 S
SMILES:	CN(C)C(=O)C=CCNCCOc1ccc(Oc2c(sc3cc(O)ccc23)c4ccc(O)cc4)cc1
InChi:	InChI=1S/C28H28N2O5S/c1-30(2)26(33)4-3-15-29-16-17-34-22-10-12-23(13-11-22)35-27-24-14-9-21(32)18-25(24)36-28(27)19-5-7-20(31)8-6-19/h3-14,18,29,31-32H,15-17H2,1-2H3/b4-3-
Definition date:	2022-01-27
Last modified:	2023-01-20
Release date:	2023-01-25
Identifier:	(~{Z})-4-[2-[4-[[2-(4-hydroxyphenyl)-6-oxidanyl-1-benzothiophen-3-yl]oxy]phenoxy]ethylamino]-~{N},~{N}-dimethyl-but-2-enamide

GFI

GFI
Name:	N,N-dimethyl-5-(3-{2-methyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy}propyl)-1,2-oxazole-3-carboxamide
Formula:	C19 H19 F3 N4 O4
SMILES:	CN(C)C(=O)c1cc(on1)CCCOc1ccc(cc1C)c1nc(on1)C(F)(F)F
InChi:	InChI=1S/C19H19F3N4O4/c1-11-9-12(16-23-18(30-25-16)19(20,21)22)6-7-15(11)28-8-4-5-13-10-14(24-29-13)17(27)26(2)3/h6-7,9-10H,4-5,8H2,1-3H3
Definition date:	2021-12-21
Last modified:	2023-01-20
Release date:	2023-01-25
Identifier:	N,N-dimethyl-5-(3-{2-methyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy}propyl)-1,2-oxazole-3-carboxamide

GH9

GH9
Name:	(1R,4R,6S)-1-methyl-4-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptane
Formula:	C10 H16 O
SMILES:	CC12CCC(CC2O1)C(=C)C
InChi:	InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3/t8-,9+,10-/m1/s1
Synonyms:	+(-)-limonene oxide
Definition date:	2021-12-21
Last modified:	2023-01-20
Release date:	2023-01-25
Identifier:	(1R,4R,6S)-1-methyl-4-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptane

GHI

GHI
Name:	(1S,4S,6R)-1-methyl-4-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptane
Formula:	C10 H16 O
SMILES:	CC12CCC(CC2O1)C(=C)C
InChi:	InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3/t8-,9+,10-/m0/s1
Synonyms:	-(-) limonene oxide
Definition date:	2021-12-21
Last modified:	2023-01-20
Release date:	2023-01-25
Identifier:	(1S,4S,6R)-1-methyl-4-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptane

HYJ

HYJ
Name:	9-[(2~{R},3~{R},4~{S},5~{R})-3,4-bis(oxidanyl)-5-[[tris(oxidanyl)-$l^{5}-phosphanyl]oxymethyl]oxolan-2-yl]-2-oxidanyl-1~{H}-purin-6-one
Formula:	C10 H13 N4 O9 P
SMILES:	O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)n2cnc3C(=O)NC(=Nc23)O
InChi:	InChI=1S/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)/t3-,5-,6-,9-/m1/s1
Definition date:	2022-02-07
Last modified:	2023-01-20
Release date:	2023-01-25
Identifier:	[(2~{R},3~{S},4~{R},5~{R})-3,4-bis(oxidanyl)-5-(2-oxidanyl-6-oxidanylidene-1~{H}-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate

I1B

I1B
Name:	6,8-dimethyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
Formula:	C10 H9 N3 S
SMILES:	Cc1cc(C)c2n3cnnc3sc2c1
InChi:	InChI=1S/C10H9N3S/c1-6-3-7(2)9-8(4-6)14-10-12-11-5-13(9)10/h3-5H,1-2H3
Synonyms:	5,7-Dimethyl(1,2,4)triazolo(3,4-b)(1,3)benzothiazole
Definition date:	2022-02-08
Last modified:	2023-01-20
Release date:	2023-01-25
Identifier:	6,8-dimethyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole

I1Q

I1Q
Name:	6-methyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
Formula:	C9 H7 N3 S
SMILES:	Cc1ccc2n3cnnc3sc2c1
InChi:	InChI=1S/C9H7N3S/c1-6-2-3-7-8(4-6)13-9-11-10-5-12(7)9/h2-5H,1H3
Synonyms:	7-Methyl(1,2,4)triazolo(3,4-b)(1,3)benzothiazole
Definition date:	2022-02-08
Last modified:	2023-01-20
Release date:	2023-01-25
Identifier:	6-methyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole

I4X

I4X
Name:	6-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
Formula:	C11 H11 N3 S
SMILES:	CC(C)c1ccc2n3cnnc3sc2c1
InChi:	InChI=1S/C11H11N3S/c1-7(2)8-3-4-9-10(5-8)15-11-13-12-6-14(9)11/h3-7H,1-2H3
Definition date:	2022-02-11
Last modified:	2023-01-20
Release date:	2023-01-25
Identifier:	6-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole

I5F

I5F
Name:	[1,2,4]triazolo[3,4-b][1,3]benzothiazol-6-ol
Formula:	C8 H5 N3 O S
SMILES:	Oc1ccc2n3cnnc3sc2c1
InChi:	InChI=1S/C8H5N3OS/c12-5-1-2-6-7(3-5)13-8-10-9-4-11(6)8/h1-4,12H
Definition date:	2022-02-11
Last modified:	2023-01-20
Release date:	2023-01-25
Identifier:	[1,2,4]triazolo[3,4-b][1,3]benzothiazol-6-ol

I65

I65
Name:	benzyl [(2S,3R)-1-({(2S)-1-[2-(3-amino-3-oxopropyl)-2-propanoylhydrazinyl]-3-cyclohexyl-1-oxopropan-2-yl}amino)-3-tert-butoxy-1-oxobutan-2-yl]carbamate (non-preferred name)
Formula:	C31 H49 N5 O7
SMILES:	CCC(=O)N(CCC(N)=O)NC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)C(C)OC(C)(C)C)CC1CCCCC1
InChi:	InChI=1S/C31H49N5O7/c1-6-26(38)36(18-17-25(32)37)35-28(39)24(19-22-13-9-7-10-14-22)33-29(40)27(21(2)43-31(3,4)5)34-30(41)42-20-23-15-11-8-12-16-23/h8,11-12,15-16,21-22,24,27H,6-7,9-10,13-14,17-20H2,1-5H3,(H2,32,37)(H,33,40)(H,34,41)(H,35,39)/t21-,24+,27+/m1/s1
Definition date:	2021-10-13
Last modified:	2023-01-20
Release date:	2023-01-25
Identifier:	benzyl [(2S,3R)-1-({(2S)-1-[2-(3-amino-3-oxopropyl)-2-propanoylhydrazinyl]-3-cyclohexyl-1-oxopropan-2-yl}amino)-3-tert-butoxy-1-oxobutan-2-yl]carbamate (non-preferred name)

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