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T2V

T2V
Name:	1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethan-1-one
Formula:	C14 H16 N2 O S
SMILES:	n2c(C1CCCN(C1)C(C)=O)sc3c2cccc3
InChi:	InChI=1S/C14H16N2OS/c1-10(17)16-8-4-5-11(9-16)14-15-12-6-2-3-7-13(12)18-14/h2-3,6-7,11H,4-5,8-9H2,1H3/t11-/m1/s1
Definition date:	2020-03-16
Last modified:	2024-09-27
Release date:	2020-03-25
Identifier:	1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethan-1-one

SOT

SOT
Name:	morpholine-4-sulfonic acid
Formula:	C4 H9 N O4 S
SMILES:	O=S(=O)(O)N1CCOCC1
InChi:	InChI=1S/C4H9NO4S/c6-10(7,8)5-1-3-9-4-2-5/h1-4H2,(H,6,7,8)
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	morpholine-4-sulfonic acid

T2W

T2W
Name:	[(~{Z},2~{S})-5-[[4-[(2~{E},4~{E})-3-methyl-5-[(2~{S},4~{R})-4,6,6-trimethyl-4-oxidanyl-oxan-2-yl]penta-2,4-dienyl]cyclohexyl]amino]-5-oxidanylidene-pent-3-en-2-yl] ~{N}-methylcarbamate
Formula:	C27 H44 N2 O5
SMILES:	CNC(=O)O[CH](C)C=CC(=O)N[CH]1CC[CH](CC1)CC=C(C)C=C[CH]2C[C](C)(O)CC(C)(C)O2
InChi:	InChI=1S/C27H44N2O5/c1-19(8-15-23-17-27(5,32)18-26(3,4)34-23)7-10-21-11-13-22(14-12-21)29-24(30)16-9-20(2)33-25(31)28-6/h7-9,15-16,20-23,32H,10-14,17-18H2,1-6H3,(H,28,31)(H,29,30)/b15-8+,16-9-,19-7+/t20-,21-,22+,23+,27+/m0/s1
Definition date:	2020-12-14
Last modified:	2024-09-27
Release date:	2021-08-04
Identifier:	[(~{Z},2~{S})-5-[[4-[(2~{E},4~{E})-3-methyl-5-[(2~{S},4~{R})-4,6,6-trimethyl-4-oxidanyl-oxan-2-yl]penta-2,4-dienyl]cyclohexyl]amino]-5-oxidanylidene-pent-3-en-2-yl] ~{N}-methylcarbamate

PUK

PUK
Name:	N-[(2S)-2-amino-3-phenylpropyl]-L-phenylalanine
Formula:	C18 H22 N2 O2
SMILES:	O=C(O)C(NCC(N)Cc1ccccc1)Cc2ccccc2
InChi:	InChI=1S/C18H22N2O2/c19-16(11-14-7-3-1-4-8-14)13-20-17(18(21)22)12-15-9-5-2-6-10-15/h1-10,16-17,20H,11-13,19H2,(H,21,22)/t16-,17-/m0/s1
Definition date:	2009-02-06
Last modified:	2024-09-27
Identifier:	N-[(2S)-2-amino-3-phenylpropyl]-L-phenylalanine

O7D

O7D
Name:	4-methoxy-N-methyl-L-tryptophan
Formula:	C13 H16 N2 O3
SMILES:	CNC(Cc1cnc2cccc(c12)OC)C(=O)O
InChi:	InChI=1S/C13H16N2O3/c1-14-10(13(16)17)6-8-7-15-9-4-3-5-11(18-2)12(8)9/h3-5,7,10,14-15H,6H2,1-2H3,(H,16,17)/t10-/m0/s1
Definition date:	2019-06-17
Last modified:	2024-09-27
Release date:	2020-05-13
Identifier:	4-methoxy-N-methyl-L-tryptophan

M5X

M5X
Name:	(3S)-3-hydroxy-2-oxo-2,3-dihydro-1H-indole-5-sulfonamide
Formula:	C8 H8 N2 O4 S
SMILES:	NS(=O)(=O)c1cc2c(cc1)NC(=O)C2O
InChi:	InChI=1S/C8H8N2O4S/c9-15(13,14)4-1-2-6-5(3-4)7(11)8(12)10-6/h1-3,7,11H,(H,10,12)(H2,9,13,14)/t7-/m0/s1
Definition date:	2023-08-15
Last modified:	2024-09-27
Release date:	2023-11-08
Identifier:	(3S)-3-hydroxy-2-oxo-2,3-dihydro-1H-indole-5-sulfonamide

OMU

OMU
Name:	O2'-METHYLURIDINE 5'-MONOPHOSPHATE
Formula:	C10 H15 N2 O9 P
SMILES:	O=C1NC(=O)N(C=C1)C2OC(C(O)C2OC)COP(=O)(O)O
InChi:	InChI=1S/C10H15N2O9P/c1-19-8-7(14)5(4-20-22(16,17)18)21-9(8)12-3-2-6(13)11-10(12)15/h2-3,5,7-9,14H,4H2,1H3,(H,11,13,15)(H2,16,17,18)/t5-,7-,8-,9-/m1/s1
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	2'-O-methyluridine 5'-(dihydrogen phosphate)

YPK

YPK
Name:	[(3S)-1-[4-(dimethylamino)butanoyl]pyrrolidin-3-yl] 4-[(5-methyl-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidine-1-carboxylate
Formula:	C26 H41 N7 O3
SMILES:	CC(C)c1cnn2c(NC3CCN(CC3)C(=O)O[CH]4CCN(C4)C(=O)CCCN(C)C)cc(C)nc12
InChi:	InChI=1S/C26H41N7O3/c1-18(2)22-16-27-33-23(15-19(3)28-25(22)33)29-20-8-12-31(13-9-20)26(35)36-21-10-14-32(17-21)24(34)7-6-11-30(4)5/h15-16,18,20-21,29H,6-14,17H2,1-5H3/t21-/m0/s1
Synonyms:	HYDROXYETHYLAMINE BACE INHIBITOR
Definition date:	2023-12-08
Last modified:	2024-09-27
Release date:	2024-05-29
Identifier:	[(3~{S})-1-[4-(dimethylamino)butanoyl]pyrrolidin-3-yl] 4-[(5-methyl-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidine-1-carboxylate

T2X

T2X
Name:	(2R)-2-hydroxy-5-methylhexanoic acid
Formula:	C7 H14 O3
SMILES:	CC(C)CCC(O)C(O)=O
InChi:	InChI=1S/C7H14O3/c1-5(2)3-4-6(8)7(9)10/h5-6,8H,3-4H2,1-2H3,(H,9,10)/t6-/m1/s1
Definition date:	2022-07-15
Last modified:	2024-09-27
Release date:	2023-05-24
Identifier:	(2R)-2-hydroxy-5-methylhexanoic acid

4IC

4IC
Name:	(3E)-4-(1H-imidazol-4-yl)but-3-enoic acid
Formula:	C7 H8 N2 O2
SMILES:	O=C(O)C/C=C/c1ncnc1
InChi:	InChI=1S/C7H8N2O2/c10-7(11)3-1-2-6-4-8-5-9-6/h1-2,4-5H,3H2,(H,8,9)(H,10,11)/b2-1+
Definition date:	2013-03-19
Last modified:	2024-09-27
Release date:	2013-07-03
Identifier:	(3E)-4-(1H-imidazol-4-yl)but-3-enoic acid

YCH

YCH
Name:	[(4~{S})-2-oxidanyl-1,3,2-dioxaborolan-4-yl]methanol
Formula:	C3 H7 B O4
SMILES:	OC[CH]1COB(O)O1
InChi:	InChI=1S/C3H7BO4/c5-1-3-2-7-4(6)8-3/h3,5-6H,1-2H2/t3-/m0/s1
Definition date:	2023-06-13
Last modified:	2024-09-27
Release date:	2024-01-17
Identifier:	[(4~{S})-2-oxidanyl-1,3,2-dioxaborolan-4-yl]methanol

KZ0

KZ0
Name:	2,4,6-tris(chloromethyl)-1,3,5-triazine
Formula:	C6 H6 Cl3 N3
SMILES:	ClCc1nc(CCl)nc(CCl)n1
InChi:	InChI=1S/C6H6Cl3N3/c7-1-4-10-5(2-8)12-6(3-9)11-4/h1-3H2
Synonyms:	Chemical crosslinker
Definition date:	2022-06-08
Last modified:	2024-09-27
Release date:	2023-06-28
Identifier:	2,4,6-tris(chloromethyl)-1,3,5-triazine

VHP

VHP
Name:	N-[(benzyloxy)carbonyl]-O-tert-butyl-L-threonyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
Formula:	C29 H46 N4 O7
SMILES:	c1ccc(cc1)COC(NC(C(=O)NC(C(=O)NC(CC2C(NCC2)=O)CO)CC(C)C)C(C)OC(C)(C)C)=O
InChi:	InChI=1S/C29H46N4O7/c1-18(2)14-23(26(36)31-22(16-34)15-21-12-13-30-25(21)35)32-27(37)24(19(3)40-29(4,5)6)33-28(38)39-17-20-10-8-7-9-11-20/h7-11,18-19,21-24,34H,12-17H2,1-6H3,(H,30,35)(H,31,36)(H,32,37)(H,33,38)/t19-,21+,22+,23+,24+/m1/s1
Definition date:	2020-08-13
Last modified:	2024-09-27
Release date:	2020-12-23
Identifier:	N-[(benzyloxy)carbonyl]-O-tert-butyl-L-threonyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide

T2Y

T2Y
Name:	N-[(2H-1,3-benzodioxol-5-yl)methyl]acetamide
Formula:	C10 H11 N O3
SMILES:	c2cc1c(OCO1)cc2CNC(C)=O
InChi:	InChI=1S/C10H11NO3/c1-7(12)11-5-8-2-3-9-10(4-8)14-6-13-9/h2-4H,5-6H2,1H3,(H,11,12)
Definition date:	2020-03-16
Last modified:	2024-09-27
Release date:	2020-03-25
Identifier:	N-[(2H-1,3-benzodioxol-5-yl)methyl]acetamide

ZS8

ZS8
Name:	(2S)-2-amino-2-methyldec-8-ynoic acid
Formula:	C11 H19 N O2
SMILES:	NC(C(=O)O)(C)CCCCCC#CC
InChi:	InChI=1S/C11H19NO2/c1-3-4-5-6-7-8-9-11(2,12)10(13)14/h5-9,12H2,1-2H3,(H,13,14)/t11-/m0/s1
Definition date:	2016-04-06
Last modified:	2024-09-27
Release date:	2016-10-19
Identifier:	(2S)-2-amino-2-methyldec-8-ynoic acid

KZ1

KZ1
Name:	{(4Z)-2-[(1R)-1-amino-2-sulfanylethyl]-5-oxo-4-[(2,3,5-trifluoro-4-hydroxyphenyl)methylidene]-4,5-dihydro-1H-imidazol-1-yl}acetic acid
Formula:	C14 H12 F3 N3 O4 S
SMILES:	NC(CS)C1=N/C(C(N1CC(=O)O)=O)=Cc2c(c(c(c(c2)F)O)F)F
InChi:	InChI=1S/C14H12F3N3O4S/c15-6-1-5(10(16)11(17)12(6)23)2-8-14(24)20(3-9(21)22)13(19-8)7(18)4-25/h1-2,7,23,25H,3-4,18H2,(H,21,22)/b8-2-/t7-/m0/s1
Synonyms:	CHROMOPHORE (CYS-TYR-GLY)-(2,3,5-F3Y)
Definition date:	2019-01-25
Last modified:	2024-09-27
Release date:	2019-06-12
Identifier:	{(4Z)-2-[(1R)-1-amino-2-sulfanylethyl]-5-oxo-4-[(2,3,5-trifluoro-4-hydroxyphenyl)methylidene]-4,5-dihydro-1H-imidazol-1-yl}acetic acid

KJW

KJW
Name:	(d)3-hydroxy-Leucine
Formula:	C6 H13 N O3
SMILES:	CC(C)[CH](O)[CH](N)C(O)=O
InChi:	InChI=1S/C6H13NO3/c1-3(2)5(8)4(7)6(9)10/h3-5,8H,7H2,1-2H3,(H,9,10)/t4-,5+/m1/s1
Definition date:	2019-05-28
Last modified:	2024-09-27
Release date:	2020-07-08
Identifier:	(2~{R},3~{S})-2-azanyl-4-methyl-3-oxidanyl-pentanoic acid

XK6

XK6
Name:	8-(fluorosulfonyl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
Formula:	C10 H6 F N O5 S
SMILES:	FS(=O)(=O)c1cccc2c1NC=C(C2=O)C(=O)O
InChi:	InChI=1S/C10H6FNO5S/c11-18(16,17)7-3-1-2-5-8(7)12-4-6(9(5)13)10(14)15/h1-4H,(H,12,13)(H,14,15)
Definition date:	2023-11-03
Last modified:	2024-09-27
Release date:	2024-09-25
Identifier:	8-(fluorosulfonyl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

SOW

SOW
Name:	[(2-amino-2-oxoethyl)amino]acetic acid
Formula:	C4 H8 N2 O3
SMILES:	NC(=O)CNCC(=O)O
InChi:	InChI=1S/C4H8N2O3/c5-3(7)1-6-2-4(8)9/h6H,1-2H2,(H2,5,7)(H,8,9)
Definition date:	2022-07-07
Last modified:	2024-09-27
Release date:	2022-12-07
Identifier:	[(2-amino-2-oxoethyl)amino]acetic acid

O7G

O7G
Name:	N,N-dimethyl-L-valine
Formula:	C7 H15 N O2
SMILES:	N(C)(C)C(C(=O)O)C(C)C
InChi:	InChI=1S/C7H15NO2/c1-5(2)6(7(9)10)8(3)4/h5-6H,1-4H3,(H,9,10)/t6-/m0/s1
Definition date:	2019-06-17
Last modified:	2024-09-27
Release date:	2020-05-13
Identifier:	N,N-dimethyl-L-valine

OMX

OMX
Name:	(betaR)-beta-hydroxy-L-Tyrosine
Formula:	C9 H11 N O4
SMILES:	O=C(O)C(N)C(O)c1ccc(O)cc1
InChi:	InChI=1S/C9H11NO4/c10-7(9(13)14)8(12)5-1-3-6(11)4-2-5/h1-4,7-8,11-12H,10H2,(H,13,14)/t7-,8+/m0/s1
Definition date:	2010-08-10
Last modified:	2024-09-27
Identifier:	(betaR)-beta-hydroxy-L-tyrosine

ZS9

ZS9
Name:	dehydrocostus lactone, bound form
Formula:	C15 H20 O2
SMILES:	C=C1CCC2C(C)C(=O)OC2C2C1CCC2=C
InChi:	InChI=1S/C15H20O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h10-14H,1-2,4-7H2,3H3/t10-,11-,12+,13-,14+/m0/s1
Definition date:	2023-07-03
Last modified:	2024-09-27
Release date:	2024-07-03
Identifier:	(3S,3aR,6aR,9aR,9bR)-3-methyl-6,9-dimethylidenedecahydroazuleno[4,5-b]furan-2(3H)-one

UB4

UB4
Name:	(2S)-2-amino-4-(1,3-benzothiazol-2-yl)butanoic acid
Formula:	C11 H12 N2 O2 S
SMILES:	C(O)(C(CCc2nc1ccccc1s2)N)=O
InChi:	InChI=1S/C11H12N2O2S/c12-7(11(14)15)5-6-10-13-8-3-1-2-4-9(8)16-10/h1-4,7H,5-6,12H2,(H,14,15)/t7-/m0/s1
Definition date:	2020-05-06
Last modified:	2024-09-27
Release date:	2020-05-20
Identifier:	(2S)-2-amino-4-(1,3-benzothiazol-2-yl)butanoic acid

X70

X70
Name:	(1R,2S,5S)-N-{(2S,3R)-4-(3,3-difluoroazetidin-1-yl)-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
Formula:	C28 H40 F5 N5 O6
SMILES:	CC1(C)C2C(C(=O)NC(CC3CCCNC3=O)C(O)C(=O)N3CC(F)(F)C3)N(CC21)C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C
InChi:	InChI=1S/C28H40F5N5O6/c1-25(2,3)19(36-24(44)28(31,32)33)23(43)38-10-14-16(26(14,4)5)17(38)21(41)35-15(9-13-7-6-8-34-20(13)40)18(39)22(42)37-11-27(29,30)12-37/h13-19,39H,6-12H2,1-5H3,(H,34,40)(H,35,41)(H,36,44)/t13-,14-,15-,16-,17-,18+,19+/m0/s1
Definition date:	2022-11-02
Last modified:	2024-09-27
Release date:	2023-10-11
Identifier:	(1R,2S,5S)-N-{(2S,3R)-4-(3,3-difluoroazetidin-1-yl)-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

OMY

OMY
Name:	(betaR)-3-chloro-beta-hydroxy-L-tyrosine
Formula:	C9 H10 Cl N O4
SMILES:	Clc1cc(ccc1O)C(O)C(C(=O)O)N
InChi:	InChI=1S/C9H10ClNO4/c10-5-3-4(1-2-6(5)12)8(13)7(11)9(14)15/h1-3,7-8,12-13H,11H2,(H,14,15)/t7-,8+/m0/s1
Definition date:	2009-03-27
Last modified:	2024-09-27
Identifier:	(betaR)-3-chloro-beta-hydroxy-L-tyrosine

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