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LCW

LCW
Name:	2-[4-[(6-ethenyl-9~{H}-purin-2-yl)amino]phenyl]ethanamide
Formula:	C15 H14 N6 O
SMILES:	NC(=O)Cc1ccc(Nc2nc3[nH]cnc3c(C=C)n2)cc1
InChi:	InChI=1S/C15H14N6O/c1-2-11-13-14(18-8-17-13)21-15(20-11)19-10-5-3-9(4-6-10)7-12(16)22/h2-6,8H,1,7H2,(H2,16,22)(H2,17,18,19,20,21)
Definition date:	2019-08-05
Last modified:	2024-09-27
Release date:	2020-06-17
Identifier:	2-[4-[(6-ethenyl-9~{H}-purin-2-yl)amino]phenyl]ethanamide

XYS

XYS
Name:	alpha-D-xylopyranose
Formula:	C5 H10 O5
SMILES:	OC1C(O)COC(O)C1O
InChi:	InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5+/m1/s1
Synonyms:	alpha-D-xylose
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	alpha-D-xylopyranose

NRQ

NRQ
Name:	{(4Z)-4-(4-hydroxybenzylidene)-2-[3-(methylthio)propanimidoyl]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid
Formula:	C16 H17 N3 O4 S
SMILES:	O=C1C(N=C(C(=[N@H])CCSC)N1CC(=O)O)=Cc2ccc(O)cc2
InChi:	InChI=1S/C16H17N3O4S/c1-24-7-6-12(17)15-18-13(16(23)19(15)9-14(21)22)8-10-2-4-11(20)5-3-10/h2-5,8,17,20H,6-7,9H2,1H3,(H,21,22)/b13-8-,17-12-
Synonyms:	CHROMOPHORE (MET-TYR-GLY)
Definition date:	2003-10-07
Last modified:	2024-09-27
Identifier:	{(4Z)-4-[(4-hydroxyphenyl)methylidene]-2-[(1Z)-3-(methylsulfanyl)propanimidoyl]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid

UAX

UAX
Name:	~{tert}-butyl ~{N}-[1-[(2~{S})-3-cyclopropyl-1-oxidanylidene-1-[[(2~{S},3~{S})-3-oxidanyl-4-oxidanylidene-1-[(3~{R})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate
Formula:	C31 H41 N5 O7
SMILES:	CC(C)(C)OC(=O)NC1=CC=CN([CH](CC2CC2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)C(=O)NCc4ccccc4)C1=O
InChi:	InChI=1S/C31H41N5O7/c1-31(2,3)43-30(42)35-22-10-7-15-36(29(22)41)24(16-19-11-12-19)27(39)34-23(17-21-13-14-32-26(21)38)25(37)28(40)33-18-20-8-5-4-6-9-20/h4-10,15,19,21,23-25,37H,11-14,16-18H2,1-3H3,(H,32,38)(H,33,40)(H,34,39)(H,35,42)/t21-,23+,24+,25+/m1/s1
Synonyms:	(S,S,R)-13b
Definition date:	2023-01-31
Last modified:	2024-09-27
Release date:	2024-08-07
Identifier:	~{tert}-butyl ~{N}-[1-[(2~{S})-3-cyclopropyl-1-oxidanylidene-1-[[(2~{S},3~{S})-3-oxidanyl-4-oxidanylidene-1-[(3~{R})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate

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

O7K

O7K
Name:	pyrazinoquinolinone
Formula:	C25 H23 Cl F2 N4 O3
SMILES:	CCC(=O)N1C[CH]2N(C[CH]1C)c3c(cnc4c(F)c(c(Cl)cc34)c5c(O)cccc5F)N(C)C2=O
InChi:	InChI=1S/C25H23ClF2N4O3/c1-4-19(34)31-11-17-25(35)30(3)16-9-29-23-13(24(16)32(17)10-12(31)2)8-14(26)20(22(23)28)21-15(27)6-5-7-18(21)33/h5-9,12,17,33H,4,10-11H2,1-3H3/t12-,17-/m1/s1
Synonyms:	(2R,4aR)-3-acryloyl-11-chloro-9-fluoro-10-(2-fluoro-6-hydroxyphenyl)-2,6-dimethyl-2,3,4,4a-tetrahydro-1H-pyrazino[1',2':4,5]pyrazino[2,3-c]quinolin-5(6H)-one.
Definition date:	2020-02-18
Last modified:	2024-09-27
Release date:	2020-02-26

UO9

UO9
Name:	(2~{S})-2-[[(2~{S})-4-methyl-2-[[2-methyl-2-[oxidanyl(phenyl)-$l^{3}-sulfanyl]propoxy]carbonylamino]pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid
Formula:	C24 H37 N3 O9 S2
SMILES:	CC(C)CC(NC(=O)OCC(C)(C)S(=O)c1ccccc1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
InChi:	InChI=1S/C24H37N3O9S2/c1-15(2)12-18(27-23(31)36-14-24(3,4)37(32)17-8-6-5-7-9-17)21(29)26-19(22(30)38(33,34)35)13-16-10-11-25-20(16)28/h5-9,15-16,18-19,22,30H,10-14H2,1-4H3,(H,25,28)(H,26,29)(H,27,31)(H,33,34,35)/t16-,18-,19-,22+,37-/m0/s1
Definition date:	2022-08-23
Last modified:	2024-09-27
Release date:	2022-09-07
Identifier:	(1R,2S)-2-{[N-({2-[(S)-benzenesulfinyl]-2-methylpropoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

YC5

YC5
Name:	4-azanyl-3-fluoranyl-benzenethiol
Formula:	C6 H6 F N S
SMILES:	Nc1ccc(S)cc1F
InChi:	InChI=1S/C6H6FNS/c7-5-3-4(9)1-2-6(5)8/h1-3,9H,8H2
Definition date:	2023-06-13
Last modified:	2024-09-27
Release date:	2023-06-28
Identifier:	4-azanyl-3-fluoranyl-benzenethiol

QO8

QO8
Name:	3,4-dimethylcatechol cysteine
Formula:	C11 H17 N O4 S
SMILES:	Cc1cc(SC[CH](N)C(O)O)c(O)c(O)c1C
InChi:	InChI=1S/C11H17NO4S/c1-5-3-8(10(14)9(13)6(5)2)17-4-7(12)11(15)16/h3,7,11,13-16H,4,12H2,1-2H3/t7-/m0/s1
Definition date:	2020-07-08
Last modified:	2024-09-27
Release date:	2020-12-23
Identifier:	6-[(2~{R})-2-azanyl-3,3-bis(oxidanyl)propyl]sulfanyl-3,4-dimethyl-benzene-1,2-diol

X6O

X6O
Name:	(1R,2S,5S)-N-{(2S,3R)-4-(azetidin-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 H42 F3 N5 O6
SMILES:	CC1(C)C2C(C(=O)NC(CC3CCCNC3=O)C(O)C(=O)N3CCC3)N(CC21)C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C
InChi:	InChI=1S/C28H42F3N5O6/c1-26(2,3)20(34-25(42)28(29,30)31)24(41)36-13-15-17(27(15,4)5)18(36)22(39)33-16(12-14-8-6-9-32-21(14)38)19(37)23(40)35-10-7-11-35/h14-20,37H,6-13H2,1-5H3,(H,32,38)(H,33,39)(H,34,42)/t14-,15-,16-,17-,18-,19+,20+/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-(azetidin-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

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

LCY

LCY
Name:	1-methylpyrrolidine-2,5-dione
Formula:	C5 H7 N O2
SMILES:	O=C1N(C(=O)CC1)C
InChi:	InChI=1S/C5H7NO2/c1-6-4(7)2-3-5(6)8/h2-3H2,1H3
Definition date:	2009-05-22
Last modified:	2024-09-27
Identifier:	1-methylpyrrolidine-2,5-dione

ZRT

ZRT
Name:	N-[5-{[(4P)-4-{4-[(dimethylamino)methyl]-3-phenyl-1H-pyrazol-1-yl}pyrimidin-2-yl]amino}-4-methoxy-2-(morpholin-4-yl)phenyl]propanamide
Formula:	C30 H36 N8 O3
SMILES:	CN(C)Cc1cn(nc1c1ccccc1)c1nc(ncc1)Nc1cc(NC(=O)CC)c(cc1OC)N1CCOCC1
InChi:	InChI=1S/C30H36N8O3/c1-5-28(39)32-23-17-24(26(40-4)18-25(23)37-13-15-41-16-14-37)33-30-31-12-11-27(34-30)38-20-22(19-36(2)3)29(35-38)21-9-7-6-8-10-21/h6-12,17-18,20H,5,13-16,19H2,1-4H3,(H,32,39)(H,31,33,34)
Synonyms:	lazertinib, bound form
Definition date:	2022-04-18
Last modified:	2024-09-27
Release date:	2022-11-23
Identifier:	N-[5-{[(4P)-4-{4-[(dimethylamino)methyl]-3-phenyl-1H-pyrazol-1-yl}pyrimidin-2-yl]amino}-4-methoxy-2-(morpholin-4-yl)phenyl]propanamide

NDU

NDU
Name:	2'-DEOXY-5-NITROURIDINE 5'-MONOPHOSPHATE
Formula:	C9 H14 N3 O10 P
SMILES:	[O-][N+](=O)C1C(=O)NC(=O)N(C1)C2OC(C(O)C2)COP(=O)(O)O
InChi:	InChI=1S/C9H14N3O10P/c13-5-1-7(22-6(5)3-21-23(18,19)20)11-2-4(12(16)17)8(14)10-9(11)15/h4-7,13H,1-3H2,(H,10,14,15)(H2,18,19,20)/t4-,5+,6-,7-/m1/s1
Definition date:	2007-10-27
Last modified:	2024-09-27
Identifier:	2'-deoxy-5-nitrouridine 5'-(dihydrogen phosphate)

YPC

YPC
Name:	S-[(2S)-3-(hexadecanoyloxy)-2-(tridecanoyloxy)propyl]-N-pentadecanoyl-D-cysteine
Formula:	C50 H95 N O7 S
SMILES:	O=C(OC(CSCC(NC(=O)CCCCCCCCCCCCCC)C(=O)O)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCCCCCC
InChi:	InChI=1S/C50H95NO7S/c1-4-7-10-13-16-19-22-24-26-29-31-34-37-40-48(53)57-42-45(58-49(54)41-38-35-32-28-21-18-15-12-9-6-3)43-59-44-46(50(55)56)51-47(52)39-36-33-30-27-25-23-20-17-14-11-8-5-2/h45-46H,4-44H2,1-3H3,(H,51,52)(H,55,56)/t45-,46+/m0/s1
Definition date:	2021-04-09
Last modified:	2024-09-27
Release date:	2021-08-11
Identifier:	S-[(2S)-3-(hexadecanoyloxy)-2-(tridecanoyloxy)propyl]-N-pentadecanoyl-D-cysteine

LD0

LD0
Name:	(2R,4S,5R)-2-[(1R)-1-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-2-oxoethyl]-5-(sulfanylmethyl)-1,3-thiazinane-4-carboxylic acid
Formula:	C14 H19 N5 O5 S3
SMILES:	SCC1CSC(NC1C(=O)O)C(C=O)NC(=O)C(=NOC)/c1csc(N)n1
InChi:	InChI=1S/C14H19N5O5S3/c1-24-19-10(8-5-27-14(15)17-8)11(21)16-7(2-20)12-18-9(13(22)23)6(3-25)4-26-12/h2,5-7,9,12,18,25H,3-4H2,1H3,(H2,15,17)(H,16,21)(H,22,23)/b19-10-/t6-,7-,9+,12-/m1/s1
Definition date:	2022-03-01
Last modified:	2024-09-27
Release date:	2022-05-25
Identifier:	(2R,4S,5R)-2-[(1R)-1-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-2-oxoethyl]-5-(sulfanylmethyl)-1,3-thiazinane-4-carboxylic acid

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

QOB

QOB
Name:	~{N}-[(2~{S},3~{R})-1-[[(5~{S},8~{S},10~{S})-5-methyl-10-oxidanyl-2,7-bis(oxidanylidene)-1,6-diazacyclododec-8-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]-5-phenyl-pentanamide
Formula:	C26 H40 N4 O6
SMILES:	C[CH](O)[CH](NC(=O)CCCCc1ccccc1)C(=O)N[CH]2C[CH](O)CCNC(=O)CC[CH](C)NC2=O
InChi:	InChI=1S/C26H40N4O6/c1-17-12-13-22(33)27-15-14-20(32)16-21(25(35)28-17)29-26(36)24(18(2)31)30-23(34)11-7-6-10-19-8-4-3-5-9-19/h3-5,8-9,17-18,20-21,24,31-32H,6-7,10-16H2,1-2H3,(H,27,33)(H,28,35)(H,29,36)(H,30,34)/t17-,18+,20-,21-,24-/m0/s1
Synonyms:	Syrbactin inhibitor
Definition date:	2020-07-09
Last modified:	2024-09-27
Release date:	2021-05-19
Identifier:	~{N}-[(2~{S},3~{R})-1-[[(5~{S},8~{S},10~{S})-5-methyl-10-oxidanyl-2,7-bis(oxidanylidene)-1,6-diazacyclododec-8-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]-5-phenyl-pentanamide

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

X6T

X6T
Name:	(1R,2S,5S)-N-{(2S,3R)-4-(3,3-dimethylazetidin-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:	C30 H46 F3 N5 O6
SMILES:	CC1(C)C2C(C(=O)NC(CC3CCCNC3=O)C(O)C(=O)N3CC(C)(C)C3)N(CC21)C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C
InChi:	InChI=1S/C30H46F3N5O6/c1-27(2,3)21(36-26(44)30(31,32)33)25(43)38-12-16-18(29(16,6)7)19(38)23(41)35-17(11-15-9-8-10-34-22(15)40)20(39)24(42)37-13-28(4,5)14-37/h15-21,39H,8-14H2,1-7H3,(H,34,40)(H,35,41)(H,36,44)/t15-,16-,17-,18-,19-,20+,21+/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-dimethylazetidin-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

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

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

QOE

QOE
Name:	(2~{S},3~{R})-~{N}-[(5~{S},8~{S},10~{S})-5-methyl-10-oxidanyl-2,7-bis(oxidanylidene)-1,6-diazacyclododec-8-yl]-3-oxidanyl-2-(3-phenylpropanoylamino)butanamide
Formula:	C24 H36 N4 O6
SMILES:	C[CH](O)[CH](NC(=O)CCc1ccccc1)C(=O)N[CH]2C[CH](O)CCNC(=O)CC[CH](C)NC2=O
InChi:	InChI=1S/C24H36N4O6/c1-15-8-10-20(31)25-13-12-18(30)14-19(23(33)26-15)27-24(34)22(16(2)29)28-21(32)11-9-17-6-4-3-5-7-17/h3-7,15-16,18-19,22,29-30H,8-14H2,1-2H3,(H,25,31)(H,26,33)(H,27,34)(H,28,32)/t15-,16+,18-,19-,22-/m0/s1
Synonyms:	HB335
Definition date:	2020-07-09
Last modified:	2024-09-27
Release date:	2021-05-19
Identifier:	(2~{S},3~{R})-~{N}-[(5~{S},8~{S},10~{S})-5-methyl-10-oxidanyl-2,7-bis(oxidanylidene)-1,6-diazacyclododec-8-yl]-3-oxidanyl-2-(3-phenylpropanoylamino)butanamide

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

4II

4II
Name:	(2~{S})-2-azanyl-3-(4-azidophenyl)propanoic acid
Formula:	C9 H10 N4 O2
SMILES:	N[CH](Cc1ccc(cc1)N=[N+]=[N-])C(O)=O
InChi:	InChI=1S/C9H10N4O2/c10-8(9(14)15)5-6-1-3-7(4-2-6)12-13-11/h1-4,8H,5,10H2,(H,14,15)/t8-/m0/s1
Definition date:	2018-08-19
Last modified:	2024-09-27
Release date:	2018-12-05
Identifier:	(2~{S})-2-azanyl-3-(4-azidophenyl)propanoic acid

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