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5F0

5F0
Name:	(3~{S})-3-azanyl-4-methoxy-4-oxidanylidene-butanoic acid
Formula:	C5 H9 N O4
SMILES:	COC(=O)[CH](N)CC(O)=O
InChi:	InChI=1S/C5H9NO4/c1-10-5(9)3(6)2-4(7)8/h3H,2,6H2,1H3,(H,7,8)/t3-/m0/s1
Synonyms:	1-methyl isoaspartic acid
Definition date:	2021-07-09
Last modified:	2024-01-10
Release date:	2022-06-15
Identifier:	(3~{S})-3-azanyl-4-methoxy-4-oxidanylidene-butanoic acid

T3I

T3I
Name:	4-(4-chlorophenyl)-~{N}-(dimethylsulfamoyl)-7-methyl-1~{H}-indole-6-carboxamide
Formula:	C18 H18 Cl N3 O3 S
SMILES:	CN(C)[S](=O)(=O)NC(=O)c1cc(c2ccc(Cl)cc2)c3cc[nH]c3c1C
InChi:	InChI=1S/C18H18ClN3O3S/c1-11-15(18(23)21-26(24,25)22(2)3)10-16(14-8-9-20-17(11)14)12-4-6-13(19)7-5-12/h4-10,20H,1-3H3,(H,21,23)
Definition date:	2022-12-20
Last modified:	2024-01-05
Release date:	2024-01-10
Identifier:	4-(4-chlorophenyl)-~{N}-(dimethylsulfamoyl)-7-methyl-1~{H}-indole-6-carboxamide

T3U

T3U
Name:	4-(4-chloranyl-3-pyrazin-2-yloxy-phenyl)-~{N}-(dimethylsulfamoyl)-7-methyl-1~{H}-indole-6-carboxamide
Formula:	C22 H20 Cl N5 O4 S
SMILES:	CN(C)[S](=O)(=O)NC(=O)c1cc(c2ccc(Cl)c(Oc3cnccn3)c2)c4cc[nH]c4c1C
InChi:	InChI=1S/C22H20ClN5O4S/c1-13-16(22(29)27-33(30,31)28(2)3)11-17(15-6-7-26-21(13)15)14-4-5-18(23)19(10-14)32-20-12-24-8-9-25-20/h4-12,26H,1-3H3,(H,27,29)
Definition date:	2022-12-20
Last modified:	2024-01-05
Release date:	2024-01-10
Identifier:	4-(4-chloranyl-3-pyrazin-2-yloxy-phenyl)-~{N}-(dimethylsulfamoyl)-7-methyl-1~{H}-indole-6-carboxamide

TIX

TIX
Name:	ailanthone
Formula:	C20 H26 O7
SMILES:	C[CH]1CC(=O)[CH](O)[C]2(C)[CH]1C[CH]3OC(=O)C[CH]4C(=C)[CH](O)[C]5(O)OC[C]34[CH]25
InChi:	InChI=1S/C20H26O7/c1-8-4-12(21)16(24)18(3)10(8)5-13-19-7-26-20(25,17(18)19)15(23)9(2)11(19)6-14(22)27-13/h8,10-11,13,15-17,23-25H,2,4-7H2,1,3H3/t8-,10+,11+,13-,15-,16-,17-,18-,19-,20+/m1/s1
Definition date:	2023-01-05
Last modified:	2024-01-05
Release date:	2024-01-10

V5K

V5K
Name:	propan-2-yl 1~{H}-pyrazole-3-carboxylate
Formula:	C7 H10 N2 O2
SMILES:	CC(C)OC(=O)c1cc[nH]n1
InChi:	InChI=1S/C7H10N2O2/c1-5(2)11-7(10)6-3-4-8-9-6/h3-5H,1-2H3,(H,8,9)
Definition date:	2023-02-22
Last modified:	2024-01-05
Release date:	2024-01-10
Identifier:	propan-2-yl 1~{H}-pyrazole-3-carboxylate

T4C

T4C
Name:	4-(4-chlorophenyl)-1~{H}-indole-6-carboxylic acid
Formula:	C15 H10 Cl N O2
SMILES:	OC(=O)c1cc2[nH]ccc2c(c1)c3ccc(Cl)cc3
InChi:	InChI=1S/C15H10ClNO2/c16-11-3-1-9(2-4-11)13-7-10(15(18)19)8-14-12(13)5-6-17-14/h1-8,17H,(H,18,19)
Definition date:	2022-12-20
Last modified:	2024-01-05
Release date:	2024-01-10
Identifier:	4-(4-chlorophenyl)-1~{H}-indole-6-carboxylic acid

V5R

V5R
Name:	5-acetamido-2-chloranyl-benzoic acid
Formula:	C9 H8 Cl N O3
SMILES:	CC(=O)Nc1ccc(Cl)c(c1)C(O)=O
InChi:	InChI=1S/C9H8ClNO3/c1-5(12)11-6-2-3-8(10)7(4-6)9(13)14/h2-4H,1H3,(H,11,12)(H,13,14)
Definition date:	2023-02-22
Last modified:	2024-01-05
Release date:	2024-01-10
Identifier:	5-acetamido-2-chloranyl-benzoic acid

T4O

T4O
Name:	4-(4-chloranyl-3-pyridin-2-yloxy-phenyl)-~{N}-(dimethylsulfamoyl)-7-methyl-1~{H}-indole-6-carboxamide
Formula:	C23 H21 Cl N4 O4 S
SMILES:	CN(C)[S](=O)(=O)NC(=O)c1cc(c2ccc(Cl)c(Oc3ccccn3)c2)c4cc[nH]c4c1C
InChi:	InChI=1S/C23H21ClN4O4S/c1-14-17(23(29)27-33(30,31)28(2)3)13-18(16-9-11-26-22(14)16)15-7-8-19(24)20(12-15)32-21-6-4-5-10-25-21/h4-13,26H,1-3H3,(H,27,29)
Definition date:	2022-12-20
Last modified:	2024-01-05
Release date:	2024-01-10
Identifier:	4-(4-chloranyl-3-pyridin-2-yloxy-phenyl)-~{N}-(dimethylsulfamoyl)-7-methyl-1~{H}-indole-6-carboxamide

V60

V60
Name:	~{N}-(2-methylpropyl)-1~{H}-pyrazole-3-carboxamide
Formula:	C8 H13 N3 O
SMILES:	CC(C)CNC(=O)c1cc[nH]n1
InChi:	InChI=1S/C8H13N3O/c1-6(2)5-9-8(12)7-3-4-10-11-7/h3-4,6H,5H2,1-2H3,(H,9,12)(H,10,11)
Definition date:	2023-02-22
Last modified:	2024-01-05
Release date:	2024-01-10
Identifier:	~{N}-(2-methylpropyl)-1~{H}-pyrazole-3-carboxamide

T4X

T4X
Name:	3-oxidanyl-5-[4-(trifluoromethyloxy)phenyl]benzoic acid
Formula:	C14 H9 F3 O4
SMILES:	OC(=O)c1cc(O)cc(c1)c2ccc(OC(F)(F)F)cc2
InChi:	InChI=1S/C14H9F3O4/c15-14(16,17)21-12-3-1-8(2-4-12)9-5-10(13(19)20)7-11(18)6-9/h1-7,18H,(H,19,20)
Definition date:	2022-12-20
Last modified:	2024-01-05
Release date:	2024-01-10
Identifier:	3-oxidanyl-5-[4-(trifluoromethyloxy)phenyl]benzoic acid

V6L

V6L
Name:	~{N}-cyclopentyl-3-methyl-1~{H}-pyrazole-5-carboxamide
Formula:	C10 H15 N3 O
SMILES:	Cc1cc([nH]n1)C(=O)NC2CCCC2
InChi:	InChI=1S/C10H15N3O/c1-7-6-9(13-12-7)10(14)11-8-4-2-3-5-8/h6,8H,2-5H2,1H3,(H,11,14)(H,12,13)
Definition date:	2023-02-23
Last modified:	2024-01-05
Release date:	2024-01-10
Identifier:	~{N}-cyclopentyl-3-methyl-1~{H}-pyrazole-5-carboxamide

T5L

T5L
Name:	(1~{R},2~{R})-cyclohexane-1,2-dicarboxylic acid
Formula:	C8 H12 O4
SMILES:	OC(=O)[CH]1CCCC[CH]1C(O)=O
InChi:	InChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)/t5-,6-/m1/s1
Definition date:	2022-12-20
Last modified:	2024-01-05
Release date:	2024-01-10
Identifier:	(1~{R},2~{R})-cyclohexane-1,2-dicarboxylic acid

YHU

YHU
Name:	~{N}-propan-2-yl-1~{H}-imidazole-4-carboxamide
Formula:	C7 H11 N3 O
SMILES:	CC(C)NC(=O)c1c[nH]cn1
InChi:	InChI=1S/C7H11N3O/c1-5(2)10-7(11)6-3-8-4-9-6/h3-5H,1-2H3,(H,8,9)(H,10,11)
Definition date:	2023-06-19
Last modified:	2024-01-05
Release date:	2024-01-10
Identifier:	~{N}-propan-2-yl-1~{H}-imidazole-4-carboxamide

YIF

YIF
Name:	4-[(1R,2S)-1-hydroxy-2-{[2-(4-hydroxyphenyl)ethyl]amino}propyl]phenol
Formula:	C17 H21 N O3
SMILES:	OC(c1ccc(O)cc1)C(C)NCCc1ccc(O)cc1
InChi:	InChI=1S/C17H21NO3/c1-12(17(21)14-4-8-16(20)9-5-14)18-11-10-13-2-6-15(19)7-3-13/h2-9,12,17-21H,10-11H2,1H3/t12-,17-/m0/s1
Definition date:	2023-06-19
Last modified:	2024-01-05
Release date:	2024-01-10
Identifier:	4-[(1R,2S)-1-hydroxy-2-{[2-(4-hydroxyphenyl)ethyl]amino}propyl]phenol

VON

VON
Name:	(3~{S},4~{S},5~{S},6~{R})-4,5,6-tris(oxidanyl)piperidine-3-carboxylic acid
Formula:	C6 H11 N O5
SMILES:	O[CH]1NC[CH]([CH](O)[CH]1O)C(O)=O
InChi:	InChI=1S/C6H11NO5/c8-3-2(6(11)12)1-7-5(10)4(3)9/h2-5,7-10H,1H2,(H,11,12)/t2-,3-,4-,5+/m0/s1
Definition date:	2023-03-21
Last modified:	2024-01-05
Release date:	2024-01-10
Identifier:	(3~{S},4~{S},5~{S},6~{R})-4,5,6-tris(oxidanyl)piperidine-3-carboxylic acid

W4T

W4T
Name:	3-bromo-S-beta-phenylalanine
Formula:	C9 H10 Br N O2
SMILES:	N[CH](CC(O)=O)c1cccc(Br)c1
InChi:	InChI=1S/C9H10BrNO2/c10-7-3-1-2-6(4-7)8(11)5-9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1
Synonyms:	(3S)-3-azanyl-3-(3-bromophenyl)propanoic acid
Definition date:	2023-04-28
Last modified:	2024-01-05
Release date:	2024-01-10
Identifier:	(3~{S})-3-azanyl-3-(3-bromophenyl)propanoic acid

VP5

VP5
Name:	(3~{S},4~{R})-4,5,5-tris(oxidanyl)piperidine-3-carboxylic acid
Formula:	C6 H11 N O5
SMILES:	O[CH]1[CH](CNCC1(O)O)C(O)=O
InChi:	InChI=1S/C6H11NO5/c8-4-3(5(9)10)1-7-2-6(4,11)12/h3-4,7-8,11-12H,1-2H2,(H,9,10)/t3-,4+/m0/s1
Definition date:	2023-03-23
Last modified:	2024-01-05
Release date:	2024-01-10
Identifier:	(3~{S},4~{R})-4,5,5-tris(oxidanyl)piperidine-3-carboxylic acid

UGL

UGL
Name:	(4~{R})-4-(1~{H}-pyrazol-3-ylcarbonylamino)pentanoic acid
Formula:	C9 H13 N3 O3
SMILES:	C[CH](CCC(O)=O)NC(=O)c1cc[nH]n1
InChi:	InChI=1S/C9H13N3O3/c1-6(2-3-8(13)14)11-9(15)7-4-5-10-12-7/h4-6H,2-3H2,1H3,(H,10,12)(H,11,15)(H,13,14)/t6-/m1/s1
Definition date:	2023-09-05
Last modified:	2024-01-05
Release date:	2024-01-10
Identifier:	(4~{R})-4-(1~{H}-pyrazol-3-ylcarbonylamino)pentanoic acid

T8K

T8K
Name:	[1-[(3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-3-methyl-imidazol-1-ium-2-yl]-nitrooxy-tris(oxidanyl)ruthenium
Formula:	C10 H19 N3 O11 Ru
SMILES:	Cn1cc[n+]([CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)c1[Ru](O)(O)(O)O[N+]([O-])=O
InChi:	InChI=1S/C10H16N2O5.NO3.3H2O.Ru/c1-11-2-3-12(5-11)10-9(16)8(15)7(14)6(4-13)17-10
Synonyms:	(4'~{R},6'~{S},7'~{S})-17'-fluoranyl-4',6'-dimethyl-13'-[(4~{S})-4-methyl-2-oxidanylidene-1,3-oxazolidin-3-yl]spiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione
Definition date:	2023-01-04
Last modified:	2024-01-05
Release date:	2024-01-10
Identifier:	[1-[(3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-3-methyl-imidazol-1-ium-2-yl]-nitrooxy-tris(oxidanyl)ruthenium

YZV

YZV
Name:	(2S,5R)-5-[(1E,3S)-4,4-difluoro-3-hydroxy-4-phenylbut-1-en-1-yl]-1-[6-(1H-tetrazol-5-yl)hexyl]pyrrolidin-2-ol
Formula:	C21 H29 F2 N5 O2
SMILES:	FC(F)(c1ccccc1)C(O)/C=C/C1CCC(O)N1CCCCCCc1nnn[NH]1
InChi:	InChI=1S/C21H29F2N5O2/c22-21(23,16-8-4-3-5-9-16)18(29)13-11-17-12-14-20(30)28(17)15-7-2-1-6-10-19-24-26-27-25-19/h3-5,8-9,11,13,17-18,20,29-30H,1-2,6-7,10,12,14-15H2,(H,24,25,26,27)/b13-11+/t17-,18-,20-/m0/s1
Definition date:	2023-03-06
Last modified:	2024-01-05
Release date:	2024-01-10
Identifier:	(2S,5R)-5-[(1E,3S)-4,4-difluoro-3-hydroxy-4-phenylbut-1-en-1-yl]-1-[6-(1H-tetrazol-5-yl)hexyl]pyrrolidin-2-ol

T9L

T9L
Name:	(1,3-dimethylimidazol-1-ium-2-yl)-tetrakis(oxidanyl)ruthenium
Formula:	C5 H12 N2 O4 Ru
SMILES:	Cn1cc[n+](C)c1[Ru](O)(O)(O)O
InChi:	InChI=1S/C5H8N2.4H2O.Ru/c1-6-3-4-7(2)5-6
Definition date:	2023-01-04
Last modified:	2024-01-05
Release date:	2024-01-10
Identifier:	(1,3-dimethylimidazol-1-ium-2-yl)-tetrakis(oxidanyl)ruthenium

TO9

TO9
Name:	(2~{R})-3-[3,4-bis(oxidanyl)phenyl]-2-oxidanyl-propanoic acid
Formula:	C9 H10 O5
SMILES:	O[CH](Cc1ccc(O)c(O)c1)C(O)=O
InChi:	InChI=1S/C9H10O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8,10-12H,4H2,(H,13,14)/t8-/m1/s1
Synonyms:	Danshensu
Definition date:	2023-04-28
Last modified:	2024-01-05
Release date:	2024-01-10
Identifier:	(2~{R})-3-[3,4-bis(oxidanyl)phenyl]-2-oxidanyl-propanoic acid

UVF

UVF
Name:	3-ethyl-7-(phenylmethyl)-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione
Formula:	C22 H24 N6 O2
SMILES:	CCN1C(=O)NC(=O)c2n(Cc3ccccc3)c(Cc4cn5CCCCc5n4)nc12
InChi:	InChI=1S/C22H24N6O2/c1-2-27-20-19(21(29)25-22(27)30)28(13-15-8-4-3-5-9-15)18(24-20)12-16-14-26-11-7-6-10-17(26)23-16/h3-5,8-9,14H,2,6-7,10-13H2,1H3,(H,25,29,30)
Definition date:	2023-02-14
Last modified:	2024-01-05
Release date:	2024-01-10
Identifier:	3-ethyl-7-(phenylmethyl)-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione

T9U

T9U
Name:	(1,3-dimethyl-2~{H}-imidazol-2-yl)-oxidanyl-oxidanylidene-ruthenium
Formula:	C5 H10 N2 O2 Ru
SMILES:	CN1C=CN(C)C1[Ru](O)=O
InChi:	InChI=1S/C5H9N2.H2O.O.Ru/c1-6-3-4-7(2)5-6
Definition date:	2023-01-04
Last modified:	2024-01-05
Release date:	2024-01-10
Identifier:	(1,3-dimethyl-2~{H}-imidazol-2-yl)-oxidanyl-oxidanylidene-ruthenium

Z2C

Z2C
Name:	4-({2-[(1R,2R,3R,5S)-3,5-dihydroxy-2-{(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]butyl}cyclopentyl]ethyl}sulfanyl)butanoic acid
Formula:	C23 H36 O6 S
SMILES:	OC1CC(O)C(CCC(O)Cc2cccc(COC)c2)C1CCSCCCC(=O)O
InChi:	InChI=1S/C23H36O6S/c1-29-15-17-5-2-4-16(12-17)13-18(24)7-8-19-20(22(26)14-21(19)25)9-11-30-10-3-6-23(27)28/h2,4-5,12,18-22,24-26H,3,6-11,13-15H2,1H3,(H,27,28)/t18-,19+,20+,21+,22-/m0/s1
Definition date:	2023-03-06
Last modified:	2024-01-05
Release date:	2024-01-10
Identifier:	4-({2-[(1R,2R,3R,5S)-3,5-dihydroxy-2-{(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]butyl}cyclopentyl]ethyl}sulfanyl)butanoic acid

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