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RJA

RJA
Name:	Ratjadone A, bound form
Formula:	C28 H44 O6
SMILES:	O=C(O)CCCC(O)/C=C/C(=CC(C)CC(=CC=CC(O)C1OC(/C=C/C)C(C(O)C1)C)C)C
InChi:	InChI=1S/C28H44O6/c1-6-9-26-22(5)25(31)18-27(34-26)24(30)12-7-10-19(2)16-21(4)17-20(3)14-15-23(29)11-8-13-28(32)33/h6-7,9-10,12,14-15,17,21-27,29-31H,8,11,13,16,18H2,1-5H3,(H,32,33)/b9-6+,12-7+,15-14+,19-10+,20-17-/t21-,22+,23-,24-,25-,26+,27-/m1/s1
Definition date:	2012-10-11
Last modified:	2024-09-27
Release date:	2013-01-04
Identifier:	(1S,5R)-1,5-anhydro-5-[(1R,2E,4E,7R,8Z,10E,12R)-15-carboxy-1,12-dihydroxy-5,7,9-trimethylpentadeca-2,4,8,10-tetraen-1-yl]-2,4-dideoxy-2-methyl-1-[(1E)-prop-1-en-1-yl]-D-threo-pentitol

KMX

KMX
Name:	1-{4-[(2-benzyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl}ethan-1-one
Formula:	C17 H21 N3 O S
SMILES:	CC(=O)N1CCN(CC1)Cc1cnc(Cc2ccccc2)s1
InChi:	InChI=1S/C17H21N3OS/c1-14(21)20-9-7-19(8-10-20)13-16-12-18-17(22-16)11-15-5-3-2-4-6-15/h2-6,12H,7-11,13H2,1H3
Definition date:	2023-08-14
Last modified:	2024-09-27
Release date:	2023-11-08
Identifier:	1-{4-[(2-benzyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl}ethan-1-one

ZE9

ZE9
Name:	1-[(3R,5R)-5-(furan-2-yl)-3-(5-methylfuran-2-yl)pyrazolidin-1-yl]ethan-1-one
Formula:	C14 H16 N2 O3
SMILES:	CC(=O)N1NC(CC1c1ccco1)c1ccc(C)o1
InChi:	InChI=1S/C14H16N2O3/c1-9-5-6-13(19-9)11-8-12(14-4-3-7-18-14)16(15-11)10(2)17/h3-7,11-12,15H,8H2,1-2H3/t11-,12-/m1/s1
Definition date:	2023-06-23
Last modified:	2024-09-27
Release date:	2023-07-12
Identifier:	1-[(3R,5R)-5-(furan-2-yl)-3-(5-methylfuran-2-yl)pyrazolidin-1-yl]ethan-1-one

T5Q

T5Q
Name:	2-[3,5-bis(fluoranyl)phenoxy]-2-methyl-~{N}-(2-sulfanylethyl)propanamide
Formula:	C12 H15 F2 N O2 S
SMILES:	CC(C)(Oc1cc(F)cc(F)c1)C(=O)NCCS
InChi:	InChI=1S/C12H15F2NO2S/c1-12(2,11(16)15-3-4-18)17-10-6-8(13)5-9(14)7-10/h5-7,18H,3-4H2,1-2H3,(H,15,16)
Definition date:	2020-12-15
Last modified:	2024-09-27
Release date:	2021-07-07
Identifier:	2-[3,5-bis(fluoranyl)phenoxy]-2-methyl-~{N}-(2-sulfanylethyl)propanamide

PXF

PXF
Name:	2-AMINO-1,9-DICARBONYL-4,6-DIMETHYL-10-DEHYDRO-8-FLUORO-3-OXOPHENOXAZINE
Formula:	C16 H11 F N2 O6
SMILES:	C1(C=O)=C(N)C(=O)C(=C2Oc3c(cc(F)c(C=O)c3N=C12)C)C
InChi:	InChI=1S/C16H11FN2O6/c1-4-3-6(17)7(15(21)22)10-13(4)25-14-5(2)12(20)9(18)8(16(23)24)11(14)19-10/h3H,18H2,1-2H3,(H,21,22)(H,23,24)
Synonyms:	8-FLUORO-PHENOXAZINE
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	2-amino-8-fluoro-4,6-dimethyl-3-oxo-3H-phenoxazine-1,9-dicarbaldehyde

URE

URE
Name:	UREA
Formula:	C H4 N2 O
SMILES:	O=C(N)N
InChi:	InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	urea

NUO

NUO
Name:	2-chloranyl-~{N}-[[1-(1-phenylazanylcyclobutyl)carbonylpiperidin-4-yl]methyl]ethanamide
Formula:	C19 H26 Cl N3 O2
SMILES:	ClCC(=O)NCC1CCN(CC1)C(=O)C2(CCC2)Nc3ccccc3
InChi:	InChI=1S/C19H26ClN3O2/c20-13-17(24)21-14-15-7-11-23(12-8-15)18(25)19(9-4-10-19)22-16-5-2-1-3-6-16/h1-3,5-6,15,22H,4,7-14H2,(H,21,24)
Definition date:	2022-08-23
Last modified:	2024-09-27
Release date:	2023-09-20
Identifier:	2-chloranyl-~{N}-[[1-(1-phenylazanylcyclobutyl)carbonylpiperidin-4-yl]methyl]ethanamide

SCH

SCH
Name:	S-METHYL-THIO-CYSTEINE
Formula:	C4 H9 N O2 S2
SMILES:	O=C(O)C(N)CSSC
InChi:	InChI=1S/C4H9NO2S2/c1-8-9-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	3-(methyldisulfanyl)-L-alanine

4LF

4LF
Name:	N-[2-[2,5-bis(oxidanylidene)pyrrol-1-yl]ethyl]-2,3-bis(oxidanyl)benzamide
Formula:	C13 H12 N2 O5
SMILES:	Oc1cccc(C(=O)NCCN2C(=O)C=CC2=O)c1O
InChi:	InChI=1S/C13H12N2O5/c16-9-3-1-2-8(12(9)19)13(20)14-6-7-15-10(17)4-5-11(15)18/h1-5,16,19H,6-7H2,(H,14,20)
Definition date:	2015-08-06
Last modified:	2024-09-27
Release date:	2015-11-18
Identifier:	N-[2-[2,5-bis(oxidanylidene)pyrrol-1-yl]ethyl]-2,3-bis(oxidanyl)benzamide

PXH

PXH
Name:	(2~{R},4~{S})-5,5-dimethyl-2-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-5-thiophen-2-yl-pentan-2-yl]-1,3-thiazolidine-4-carboxylic acid
Formula:	C15 H21 N O4 S2
SMILES:	CC1(C)S[CH](N[CH]1C(O)=O)[CH](C=O)[CH](O)CCc2sccc2
InChi:	InChI=1S/C15H21NO4S2/c1-15(2)12(14(19)20)16-13(22-15)10(8-17)11(18)6-5-9-4-3-7-21-9/h3-4,7-8,10-13,16,18H,5-6H2,1-2H3,(H,19,20)/t10-,11-,12+,13-/m1/s1
Definition date:	2017-08-08
Last modified:	2024-09-27
Release date:	2017-09-27
Identifier:	(2~{R},4~{S})-5,5-dimethyl-2-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-5-thiophen-2-yl-pentan-2-yl]-1,3-thiazolidine-4-carboxylic acid

4LH

4LH
Name:	N-(3-{[(5-chloro-2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]methyl}phenyl)prop-2-enamide
Formula:	C26 H30 Cl N7 O2
SMILES:	c3(Nc1c(OC)cc(cc1)N2CCN(C)CC2)ncc(c(n3)NCc4cc(NC(/C=C)=O)ccc4)Cl
InChi:	InChI=1S/C26H30ClN7O2/c1-4-24(35)30-19-7-5-6-18(14-19)16-28-25-21(27)17-29-26(32-25)31-22-9-8-20(15-23(22)36-3)34-12-10-33(2)11-13-34/h4-9,14-15,17H,1,10-13,16H2,2-3H3,(H,30,35)(H2,28,29,31,32)
Definition date:	2015-04-10
Last modified:	2024-09-27
Release date:	2016-02-10
Identifier:	N-(3-{[(5-chloro-2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]methyl}phenyl)prop-2-enamide

RXW

RXW
Name:	(5-methyl-1H-indazol-6-yl)boronic acid
Formula:	C8 H9 B N2 O2
SMILES:	Cc1cc2cn[nH]c2cc1B(O)O
InChi:	InChI=1S/C8H9BN2O2/c1-5-2-6-4-10-11-8(6)3-7(5)9(12)13/h2-4,12-13H,1H3,(H,10,11)
Synonyms:	5-Methyl-1H-indazole-6-boronic acid
Definition date:	2020-10-31
Last modified:	2024-09-27
Release date:	2021-08-11
Identifier:	(5-methyl-1~{H}-indazol-6-yl)boronic acid

UE1

UE1
Name:	(4S,7Z)-7-(2-amino-1,3-thiazol-4-yl)-1-[({4-[(2R)-2,3-dihydroxypropyl]-3-(4,5-dihydroxypyridin-2-yl)-5-oxo-4,5-dihydro- 1H-1,2,4-triazol-1-yl}sulfonyl)amino]-4-formyl-10,10-dimethyl-1,6-dioxo-9-oxa-2,5,8-triazaundec-7-en-11-oate
Formula:	C23 H27 N10 O13 S2
SMILES:	O=C1N(C(=NN1S(=O)(=O)NC(=O)NCC(C=O)NC(=O)C(=NOC(C([O-])=O)(C)C)/c2nc(sc2)N)c3ncc(O)c(O)c3)CC(O)CO
InChi:	InChI=1S/C23H28N10O13S2/c1-23(2,19(40)41)46-30-16(13-9-47-20(24)28-13)18(39)27-10(7-34)4-26-21(42)31-48(44,45)33-22(43)32(6-11(36)8-35)17(29-33)12-3-14(37)15(38)5-25-12/h3,5,7,9-11,35-36,38H,4,6,8H2,1-2H3,(H2,24,28)(H,25,37)(H,27,39)(H,40,41)(H2,26,31,42)/p-1/b30-16-/t10-,11+/m0/s1
Synonyms:	MC-1 (open form)
Definition date:	2011-11-14
Last modified:	2024-09-27
Identifier:	(4S,7Z)-7-(2-amino-1,3-thiazol-4-yl)-1-[({4-[(2R)-2,3-dihydroxypropyl]-3-(4,5-dihydroxypyridin-2-yl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl}sulfonyl)amino]-4-formyl-10,10-dimethyl-1,6-dioxo-9-oxa-2,5,8-triazaundec-7-en-11-oate

4LJ

4LJ
Name:	1.7.6 3-bromanylpropan-1-amine
Formula:	C3 H8 Br N
SMILES:	NCCCBr
InChi:	InChI=1S/C3H8BrN/c4-2-1-3-5/h1-3,5H2
Definition date:	2015-04-10
Last modified:	2024-09-27
Release date:	2015-09-16
Identifier:	3-bromanylpropan-1-amine

T5W

T5W
Name:	2-[3,5-bis(chloranyl)phenoxy]-2-methyl-~{N}-(2-sulfanylethyl)propanamide
Formula:	C12 H15 Cl2 N O2 S
SMILES:	CC(C)(Oc1cc(Cl)cc(Cl)c1)C(=O)NCCS
InChi:	InChI=1S/C12H15Cl2NO2S/c1-12(2,11(16)15-3-4-18)17-10-6-8(13)5-9(14)7-10/h5-7,18H,3-4H2,1-2H3,(H,15,16)
Definition date:	2020-12-15
Last modified:	2024-09-27
Release date:	2021-07-07
Identifier:	2-[3,5-bis(chloranyl)phenoxy]-2-methyl-~{N}-(2-sulfanylethyl)propanamide

R5P

R5P
Name:	RIBOSE-5-PHOSPHATE
Formula:	C5 H11 O8 P
SMILES:	O=P(OCC(O)C(O)C(O)C=O)(O)O
InChi:	InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/t3-,4+,5-/m0/s1
Definition date:	2001-06-19
Last modified:	2024-09-27
Identifier:	5-O-phosphono-D-ribose

URK

URK
Name:	[(1S)-2-[(2,3-dimethoxyphenyl)methylamino]-1-(4-nitrophenyl)-2-oxidanylidene-ethyl] prop-2-enoate
Formula:	C20 H20 N2 O7
SMILES:	COc1cccc(CNC(=O)[CH](OC(=O)C=C)c2ccc(cc2)[N+]([O-])=O)c1OC
InChi:	InChI=1S/C20H20N2O7/c1-4-17(23)29-19(13-8-10-15(11-9-13)22(25)26)20(24)21-12-14-6-5-7-16(27-2)18(14)28-3/h4-11,19H,1,12H2,2-3H3,(H,21,24)/t19-/m0/s1
Synonyms:	[(1~{S})-2-[(2,3-dimethoxyphenyl)methylamino]-1-(4-nitrophenyl)-2-oxidanylidene-ethyl] prop-2-enoate
Definition date:	2021-03-10
Last modified:	2024-09-27
Release date:	2021-06-16
Identifier:	[(1~{S})-2-[(2,3-dimethoxyphenyl)methylamino]-1-(4-nitrophenyl)-2-oxidanylidene-ethyl] prop-2-enoate

PXL

PXL
Name:	3-HYDROXY-5-(HYDROXYMETHYL)-2-METHYLISONICOTINALDEHYDE
Formula:	C8 H9 N O3
SMILES:	O=Cc1c(cnc(c1O)C)CO
InChi:	InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3
Synonyms:	PYRIDOXAL
Definition date:	2004-05-24
Last modified:	2024-09-27
Identifier:	3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde

URL

URL
Name:	[(2~{S})-2-azanyl-4-methyl-pentyl]carbamic acid
Formula:	C7 H16 N2 O2
SMILES:	CC(C)C[CH](N)CNC(O)=O
InChi:	InChI=1S/C7H16N2O2/c1-5(2)3-6(8)4-9-7(10)11/h5-6,9H,3-4,8H2,1-2H3,(H,10,11)/t6-/m0/s1
Definition date:	2018-08-22
Last modified:	2024-09-27
Release date:	2021-02-17
Identifier:	[(2~{S})-2-azanyl-4-methyl-pentyl]carbamic acid

YFF

YFF
Name:	2-{[(2S)-1-amino-5-{[(1Z)-2-fluoroethanimidoyl]amino}-1-oxopentan-2-yl]carbamoyl}benzoic acid
Formula:	C15 H19 F N4 O4
SMILES:	FCC(=[N@H])NCCCC(C(=O)N)NC(=O)c1ccccc1C(=O)O
InChi:	InChI=1S/C15H19FN4O4/c16-8-12(17)19-7-3-6-11(13(18)21)20-14(22)9-4-1-2-5-10(9)15(23)24/h1-2,4-5,11H,3,6-8H2,(H2,17,19)(H2,18,21)(H,20,22)(H,23,24)/t11-/m0/s1
Synonyms:	o-F-amidine
Definition date:	2011-08-16
Last modified:	2024-09-27
Identifier:	2-{[(2S)-1-amino-5-{[(1Z)-2-fluoroethanimidoyl]amino}-1-oxopentan-2-yl]carbamoyl}benzoic acid

OAR

OAR
Name:	N-(4-AMINO-5-HYDROXY-PENTYL)-GUANIDINE
Formula:	C6 H16 N4 O
SMILES:	[N@H]=C(NCCCC(N)CO)N
InChi:	InChI=1S/C6H16N4O/c7-5(4-11)2-1-3-10-6(8)9/h5,11H,1-4,7H2,(H4,8,9,10)/t5-/m0/s1
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	1-[(4S)-4-amino-5-hydroxypentyl]guanidine

X9Z

X9Z
Name:	(1R,2S,5S)-N-[(2S,3R)-4-(azetidin-1-yl)-3-hydroxy-4-oxo-1-(2-oxopyrrolidin-1-yl)butan-2-yl]-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
Formula:	C27 H40 F3 N5 O6
SMILES:	CC1(C)C2C(C(=O)NC(CN3CCCC3=O)C(O)C(=O)N3CCC3)N(CC21)C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C
InChi:	InChI=1S/C27H40F3N5O6/c1-25(2,3)20(32-24(41)27(28,29)30)23(40)35-12-14-17(26(14,4)5)18(35)21(38)31-15(13-34-9-6-8-16(34)36)19(37)22(39)33-10-7-11-33/h14-15,17-20,37H,6-13H2,1-5H3,(H,31,38)(H,32,41)/t14-,15-,17-,18-,19+,20+/m0/s1
Definition date:	2022-11-08
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-(2-oxopyrrolidin-1-yl)butan-2-yl]-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

ZEK

ZEK
Name:	3-acetamido-N-methylbenzamide
Formula:	C10 H12 N2 O2
SMILES:	O=C(C)Nc1cc(ccc1)C(=O)NC
InChi:	InChI=1S/C10H12N2O2/c1-7(13)12-9-5-3-4-8(6-9)10(14)11-2/h3-6H,1-2H3,(H,11,14)(H,12,13)
Definition date:	2023-06-23
Last modified:	2024-09-27
Release date:	2023-07-12
Identifier:	3-acetamido-N-methylbenzamide

SCN

SCN
Name:	THIOCYANATE ION
Formula:	C N S
SMILES:	[S-]C#N
InChi:	InChI=1S/CHNS/c2-1-3/h3H/p-1
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	thiocyanate

OAS

OAS
Name:	O-ACETYLSERINE
Formula:	C5 H9 N O4
SMILES:	O=C(OCC(N)C(=O)O)C
InChi:	InChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1
Definition date:	2000-02-01
Last modified:	2024-09-27
Identifier:	O-acetyl-L-serine

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