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A1BTZ

A1BTZ
Name:	(2r,5r)-5-amino-2-hydroxy-5-(hydroxymethyl)-1,3,2lambda~5~-dioxaphosphinan-2-one
Formula:	C4 H10 N O5 P
SMILES:	NC1(COP(=O)(O)OC1)CO
InChi:	InChI=1S/C4H10NO5P/c5-4(1-6)2-9-11(7,8)10-3-4/h6H,1-3,5H2,(H,7,8)
Definition date:	2025-01-21
Last modified:	2025-02-14
Release date:	2025-02-19
Identifier:	(2r,5r)-5-amino-2-hydroxy-5-(hydroxymethyl)-1,3,2lambda~5~-dioxaphosphinan-2-one

A1D7R

A1D7R
Name:	(2~{S})-2-azanyl-3-[6-(3-methylbut-2-enyl)-1~{H}-indol-3-yl]propanoic acid
Formula:	C16 H20 N2 O2
SMILES:	CC(C)=CCc1ccc2c(C[CH](N)C(O)=O)c[nH]c2c1
InChi:	InChI=1S/C16H20N2O2/c1-10(2)3-4-11-5-6-13-12(8-14(17)16(19)20)9-18-15(13)7-11/h3,5-7,9,14,18H,4,8,17H2,1-2H3,(H,19,20)/t14-/m0/s1
Synonyms:	6-dimethylallyl-L-tryptophan
Definition date:	2024-04-12
Last modified:	2025-02-14
Release date:	2025-02-19
Identifier:	(2~{S})-2-azanyl-3-[6-(3-methylbut-2-enyl)-1~{H}-indol-3-yl]propanoic acid

A1D7V

A1D7V
Name:	(~{N}~{Z})-~{N}-[2-[6-(3-methylbut-2-enyl)-1~{H}-indol-3-yl]ethylidene]hydroxylamine
Formula:	C15 H18 N2 O
SMILES:	CC(C)=CCc1ccc2c(CC=NO)c[nH]c2c1
InChi:	InChI=1S/C15H18N2O/c1-11(2)3-4-12-5-6-14-13(7-8-17-18)10-16-15(14)9-12/h3,5-6,8-10,16,18H,4,7H2,1-2H3/b17-8-
Definition date:	2024-04-12
Last modified:	2025-02-14
Release date:	2025-02-19
Identifier:	(~{N}~{Z})-~{N}-[2-[6-(3-methylbut-2-enyl)-1~{H}-indol-3-yl]ethylidene]hydroxylamine

A1EEE

A1EEE
Name:	(6~{S},9~{a}~{S})-6-(3-azidopropyl)-8-(naphthalen-1-ylmethyl)-4,7-bis(oxidanylidene)-~{N}-[4,4,4-tris(fluoranyl)butyl]-3,6,9,9~{a}-tetrahydro-2~{H}-pyrazino[1,2-a]pyrimidine-1-carboxamide
Formula:	C26 H30 F3 N7 O3
SMILES:	FC(F)(F)CCCNC(=O)N1CCC(=O)N2[CH]1CN(Cc3cccc4ccccc34)C(=O)[CH]2CCCN=[N+]=[N-]
InChi:	InChI=1S/C26H30F3N7O3/c27-26(28,29)12-5-13-31-25(39)35-15-11-23(37)36-21(10-4-14-32-33-30)24(38)34(17-22(35)36)16-19-8-3-7-18-6-1-2-9-20(18)19/h1-3,6-9,21-22H,4-5,10-17H2,(H,31,39)/t21-,22+/m0/s1
Definition date:	2024-10-20
Last modified:	2025-02-14
Release date:	2025-02-19
Identifier:	(6~{S},9~{a}~{S})-6-(3-azidopropyl)-8-(naphthalen-1-ylmethyl)-4,7-bis(oxidanylidene)-~{N}-[4,4,4-tris(fluoranyl)butyl]-3,6,9,9~{a}-tetrahydro-2~{H}-pyrazino[1,2-a]pyrimidine-1-carboxamide

A1EEF

A1EEF
Name:	(6~{S},9~{a}~{S})-6-(1~{H}-imidazol-5-ylmethyl)-8-(naphthalen-1-ylmethyl)-4,7-bis(oxidanylidene)-~{N}-(phenylmethyl)-3,6,9,9~{a}-tetrahydro-2~{H}-pyrazino[1,2-a]pyrimidine-1-carboxamide
Formula:	C30 H30 N6 O3
SMILES:	O=C1CCN([CH]2CN(Cc3cccc4ccccc34)C(=O)[CH](Cc5[nH]cnc5)N12)C(=O)NCc6ccccc6
InChi:	InChI=1S/C30H30N6O3/c37-28-13-14-35(30(39)32-16-21-7-2-1-3-8-21)27-19-34(18-23-11-6-10-22-9-4-5-12-25(22)23)29(38)26(36(27)28)15-24-17-31-20-33-24/h1-12,17,20,26-27H,13-16,18-19H2,(H,31,33)(H,32,39)/t26-,27+/m0/s1
Definition date:	2024-10-20
Last modified:	2025-02-14
Release date:	2025-02-19
Identifier:	(6~{S},9~{a}~{S})-6-(1~{H}-imidazol-5-ylmethyl)-8-(naphthalen-1-ylmethyl)-4,7-bis(oxidanylidene)-~{N}-(phenylmethyl)-3,6,9,9~{a}-tetrahydro-2~{H}-pyrazino[1,2-a]pyrimidine-1-carboxamide

A1EEK

A1EEK
Name:	(6~{S},9~{a}~{S})-6-[(2~{S})-butan-2-yl]-8-[(4-methoxynaphthalen-1-yl)methyl]-4,7-bis(oxidanylidene)-~{N}-[4,4,4-tris(fluoranyl)butyl]-3,6,9,9~{a}-tetrahydro-2~{H}-pyrazino[1,2-a]pyrimidine-1-carboxamide
Formula:	C28 H35 F3 N4 O4
SMILES:	CC[CH](C)[CH]1N2[CH](CN(Cc3ccc(OC)c4ccccc34)C1=O)N(CCC2=O)C(=O)NCCCC(F)(F)F
InChi:	InChI=1S/C28H35F3N4O4/c1-4-18(2)25-26(37)33(16-19-10-11-22(39-3)21-9-6-5-8-20(19)21)17-23-34(15-12-24(36)35(23)25)27(38)32-14-7-13-28(29,30)31/h5-6,8-11,18,23,25H,4,7,12-17H2,1-3H3,(H,32,38)/t18-,23+,25-/m0/s1
Definition date:	2024-10-22
Last modified:	2025-02-14
Release date:	2025-02-19
Identifier:	(6~{S},9~{a}~{S})-6-[(2~{S})-butan-2-yl]-8-[(4-methoxynaphthalen-1-yl)methyl]-4,7-bis(oxidanylidene)-~{N}-[4,4,4-tris(fluoranyl)butyl]-3,6,9,9~{a}-tetrahydro-2~{H}-pyrazino[1,2-a]pyrimidine-1-carboxamide

OLA

OLA
Name:	OLEIC ACID
Formula:	C18 H34 O2
SMILES:	O=C(O)CCCCCCCC=C/CCCCCCCC
InChi:	InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-
Definition date:	1999-07-08
Last modified:	2025-02-13
Identifier:	(9Z)-octadec-9-enoic acid

VBL

VBL
Name:	(2~{S},3~{R})-2-pentyloctane-1,3-diol
Formula:	C13 H28 O2
SMILES:	CCCCC[CH](O)[CH](CO)CCCCC
InChi:	InChI=1S/C13H28O2/c1-3-5-7-9-12(11-14)13(15)10-8-6-4-2/h12-15H,3-11H2,1-2H3/t12-,13+/m0/s1
Definition date:	2023-09-11
Last modified:	2025-02-07
Release date:	2025-02-12
Identifier:	(2~{S},3~{R})-2-pentyloctane-1,3-diol

VU0

VU0
Name:	(1~{S},2~{R},4~{R})-2-azanylbicyclo[2.2.1]heptane-2-carboxylic acid
Formula:	C8 H13 N O2
SMILES:	N[C]1(C[CH]2CC[CH]1C2)C(O)=O
InChi:	InChI=1S/C8H13NO2/c9-8(7(10)11)4-5-1-2-6(8)3-5/h5-6H,1-4,9H2,(H,10,11)/t5-,6+,8-/m1/s1
Definition date:	2023-08-18
Last modified:	2025-02-07
Release date:	2025-02-12
Identifier:	(1~{S},2~{R},4~{R})-2-azanylbicyclo[2.2.1]heptane-2-carboxylic acid

YNH

YNH
Name:	methyl 3-[2-(2,4-dimethylphenoxy)ethanoylamino]-4-(4-ethylpiperazin-1-yl)benzoate
Formula:	C24 H31 N3 O4
SMILES:	CCN1CCN(CC1)c2ccc(cc2NC(=O)COc3ccc(C)cc3C)C(=O)OC
InChi:	InChI=1S/C24H31N3O4/c1-5-26-10-12-27(13-11-26)21-8-7-19(24(29)30-4)15-20(21)25-23(28)16-31-22-9-6-17(2)14-18(22)3/h6-9,14-15H,5,10-13,16H2,1-4H3,(H,25,28)
Definition date:	2023-12-06
Last modified:	2025-02-07
Release date:	2025-02-12
Identifier:	methyl 3-[2-(2,4-dimethylphenoxy)ethanoylamino]-4-(4-ethylpiperazin-1-yl)benzoate

VUC

VUC
Name:	(2~{S})-2-azanyl-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid
Formula:	C13 H18 Cl2 N2 O2
SMILES:	N[CH](Cc1ccc(cc1)N(CCCl)CCCl)C(O)=O
InChi:	InChI=1S/C13H18Cl2N2O2/c14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19/h1-4,12H,5-9,16H2,(H,18,19)/t12-/m0/s1
Synonyms:	melphalan
Definition date:	2023-08-18
Last modified:	2025-02-07
Release date:	2025-02-12
Identifier:	(2~{S})-2-azanyl-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid

ZVA

ZVA
Name:	(6M)-6-(5-cyano-1H-pyrazolo[3,4-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(propan-2-yl)amino]pyridine-3-carboxamide
Formula:	C21 H24 F N7 O2
SMILES:	CC(C)(O)C(F)CNC(=O)c1cnc(cc1NC(C)C)n1ncc2cc(cnc21)C#N
InChi:	InChI=1S/C21H24FN7O2/c1-12(2)28-16-6-18(29-19-14(9-27-29)5-13(7-23)8-25-19)24-10-15(16)20(30)26-11-17(22)21(3,4)31/h5-6,8-10,12,17,31H,11H2,1-4H3,(H,24,28)(H,26,30)/t17-/m1/s1
Definition date:	2023-04-06
Last modified:	2025-02-07
Release date:	2025-02-12
Identifier:	(6M)-6-(5-cyano-1H-pyrazolo[3,4-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(propan-2-yl)amino]pyridine-3-carboxamide

ZVD

ZVD
Name:	N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(5-fluoropyrimidin-4-yl)amino]-4-[(propan-2-yl)amino]pyridine-3-carboxamide
Formula:	C18 H24 F2 N6 O2
SMILES:	Fc1cncnc1Nc1cc(NC(C)C)c(cn1)C(=O)NCC(F)C(C)(C)O
InChi:	InChI=1S/C18H24F2N6O2/c1-10(2)25-13-5-15(26-16-12(19)7-21-9-24-16)22-6-11(13)17(27)23-8-14(20)18(3,4)28/h5-7,9-10,14,28H,8H2,1-4H3,(H,23,27)(H2,21,22,24,25,26)/t14-/m1/s1
Definition date:	2023-04-06
Last modified:	2025-02-07
Release date:	2025-02-12
Identifier:	N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(5-fluoropyrimidin-4-yl)amino]-4-[(propan-2-yl)amino]pyridine-3-carboxamide

ZVG

ZVG
Name:	6-[(5-cyanopyrimidin-2-yl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(propan-2-yl)amino]pyridine-3-carboxamide
Formula:	C19 H24 F N7 O2
SMILES:	CC(C)(O)C(F)CNC(=O)c1cnc(Nc2ncc(cn2)C#N)cc1NC(C)C
InChi:	InChI=1S/C19H24FN7O2/c1-11(2)26-14-5-16(27-18-24-7-12(6-21)8-25-18)22-9-13(14)17(28)23-10-15(20)19(3,4)29/h5,7-9,11,15,29H,10H2,1-4H3,(H,23,28)(H2,22,24,25,26,27)/t15-/m1/s1
Definition date:	2023-04-06
Last modified:	2025-02-07
Release date:	2025-02-12
Identifier:	6-[(5-cyanopyrimidin-2-yl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(propan-2-yl)amino]pyridine-3-carboxamide

G1V

G1V
Name:	N-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-1-[2,6-bis(chloranyl)phenyl]carbonyl-4-[[2,6-bis(chloranyl)phenyl]carbonylamino]pyrazole-3-carboxamide
Formula:	C23 H17 Cl4 N5 O3
SMILES:	Clc1cccc(Cl)c1C(=O)Nc2cn(nc2C(=O)NC3[CH]4CNC[CH]34)C(=O)c5c(Cl)cccc5Cl
InChi:	InChI=1S/C23H17Cl4N5O3/c24-12-3-1-4-13(25)17(12)21(33)29-16-9-32(23(35)18-14(26)5-2-6-15(18)27)31-20(16)22(34)30-19-10-7-28-8-11(10)19/h1-6,9-11,19,28H,7-8H2,(H,29,33)(H,30,34)/t10-,11+,19+
Synonyms:	N-(3-azabicyclo[3.1.0]hexan-6-yl)-4-(2,6-dichlorobenzamido)-1-(2,6-dichlorobenzoyl)-1H-pyrazole-3-carboxamide
Definition date:	2023-07-20
Last modified:	2025-02-07
Release date:	2025-02-12
Identifier:	~{N}-[(1~{R},5~{S})-3-azabicyclo[3.1.0]hexan-6-yl]-1-[2,6-bis(chloranyl)phenyl]carbonyl-4-[[2,6-bis(chloranyl)phenyl]carbonylamino]pyrazole-3-carboxamide

A1ATU

A1ATU
Name:	4-(3-methylanilino)-N-[(propan-2-yl)carbamoyl]pyridine-3-sulfonamide
Formula:	C16 H20 N4 O3 S
SMILES:	O=S(=O)(NC(=O)NC(C)C)c1cnccc1Nc1cc(C)ccc1
InChi:	InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21)
Definition date:	2024-05-31
Last modified:	2025-02-07
Release date:	2025-02-12
Identifier:	4-(3-methylanilino)-N-[(propan-2-yl)carbamoyl]pyridine-3-sulfonamide

A1AVY

A1AVY
Name:	1-(5-{4-[6-(trifluoromethyl)pyridin-2-yl]piperazine-1-sulfonyl}-2,3-dihydro-1H-indol-1-yl)ethan-1-one
Formula:	C20 H21 F3 N4 O3 S
SMILES:	O=S(=O)(c1cc2CCN(C(C)=O)c2cc1)N1CCN(CC1)c1cccc(n1)C(F)(F)F
InChi:	InChI=1S/C20H21F3N4O3S/c1-14(28)27-8-7-15-13-16(5-6-17(15)27)31(29,30)26-11-9-25(10-12-26)19-4-2-3-18(24-19)20(21,22)23/h2-6,13H,7-12H2,1H3
Definition date:	2024-06-24
Last modified:	2025-02-07
Release date:	2025-02-12
Identifier:	1-(5-{4-[6-(trifluoromethyl)pyridin-2-yl]piperazine-1-sulfonyl}-2,3-dihydro-1H-indol-1-yl)ethan-1-one

A1AVZ

A1AVZ
Name:	1-(5-{4-[4-(trifluoromethyl)pyridin-2-yl]piperazine-1-sulfonyl}-2,3-dihydro-1H-indol-1-yl)ethan-1-one
Formula:	C20 H21 F3 N4 O3 S
SMILES:	O=S(=O)(c1cc2CCN(C(C)=O)c2cc1)N1CCN(CC1)c1cc(ccn1)C(F)(F)F
InChi:	InChI=1S/C20H21F3N4O3S/c1-14(28)27-7-5-15-12-17(2-3-18(15)27)31(29,30)26-10-8-25(9-11-26)19-13-16(4-6-24-19)20(21,22)23/h2-4,6,12-13H,5,7-11H2,1H3
Definition date:	2024-06-24
Last modified:	2025-02-07
Release date:	2025-02-12
Identifier:	1-(5-{4-[4-(trifluoromethyl)pyridin-2-yl]piperazine-1-sulfonyl}-2,3-dihydro-1H-indol-1-yl)ethan-1-one

A1A2Z

A1A2Z
Name:	N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-L-tryptophan
Formula:	C19 H22 N3 O7 P
SMILES:	O=P(O)(O)OCc1cnc(C)c(O)c1CNC(Cc1c[NH]c2ccccc21)C(=O)O
InChi:	InChI=1S/C19H22N3O7P/c1-11-18(23)15(13(8-20-11)10-29-30(26,27)28)9-22-17(19(24)25)6-12-7-21-16-5-3-2-4-14(12)16/h2-5,7-8,17,21-23H,6,9-10H2,1H3,(H,24,25)(H2,26,27,28)/t17-/m0/s1
Definition date:	2024-08-21
Last modified:	2025-02-07
Release date:	2025-02-12
Identifier:	N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-L-tryptophan

A1A4F

A1A4F
Name:	N-[3-(cyclohexylmethyl)-1H-pyrazol-5-yl]-2-[(1H-imidazol-1-yl)methyl]benzene-1-sulfonamide
Formula:	C20 H25 N5 O2 S
SMILES:	O=S(=O)(Nc1cc(CC2CCCCC2)n[NH]1)c1ccccc1Cn1ccnc1
InChi:	InChI=1S/C20H25N5O2S/c26-28(27,19-9-5-4-8-17(19)14-25-11-10-21-15-25)24-20-13-18(22-23-20)12-16-6-2-1-3-7-16/h4-5,8-11,13,15-16H,1-3,6-7,12,14H2,(H2,22,23,24)
Definition date:	2024-09-03
Last modified:	2025-02-07
Release date:	2025-02-12
Identifier:	N-[3-(cyclohexylmethyl)-1H-pyrazol-5-yl]-2-[(1H-imidazol-1-yl)methyl]benzene-1-sulfonamide

A1BQY

A1BQY
Name:	1-methyl-N-{[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl}-1H-indazole-3-carboxamide
Formula:	C19 H20 N4 O
SMILES:	O=C(NCC1Cc2ccccc2CN1)c1nn(C)c2ccccc21
InChi:	InChI=1S/C19H20N4O/c1-23-17-9-5-4-8-16(17)18(22-23)19(24)21-12-15-10-13-6-2-3-7-14(13)11-20-15/h2-9,15,20H,10-12H2,1H3,(H,21,24)/t15-/m0/s1
Definition date:	2025-01-14
Last modified:	2025-02-07
Release date:	2025-02-12
Identifier:	1-methyl-N-{[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl}-1H-indazole-3-carboxamide

A1BQZ

A1BQZ
Name:	6-propanoyl-2H-1,4-benzoxazin-3(4H)-one
Formula:	C11 H11 N O3
SMILES:	CCC(=O)c1ccc2OCC(=O)Nc2c1
InChi:	InChI=1S/C11H11NO3/c1-2-9(13)7-3-4-10-8(5-7)12-11(14)6-15-10/h3-5H,2,6H2,1H3,(H,12,14)
Definition date:	2025-01-14
Last modified:	2025-02-07
Release date:	2025-02-12
Identifier:	6-propanoyl-2H-1,4-benzoxazin-3(4H)-one

A1BV9

A1BV9
Name:	[(1'R)-1'-(4-{[(3S)-1-(3-fluoropropyl)-2,3-dihydro-1H-pyrrol-3-yl]methoxy}phenyl)-6'-hydroxy-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone
Formula:	C32 H33 F N2 O3
SMILES:	FCCCN1C=CC(C1)COc1ccc(cc1)C1c2ccc(O)cc2CC2(CC2)N1C(=O)c1ccccc1
InChi:	InChI=1S/C32H33FN2O3/c33-16-4-17-34-18-13-23(21-34)22-38-28-10-7-24(8-11-28)30-29-12-9-27(36)19-26(29)20-32(14-15-32)35(30)31(37)25-5-2-1-3-6-25/h1-3,5-13,18-19,23,30,36H,4,14-17,20-22H2/t23-,30+/m0/s1
Definition date:	2025-02-05
Last modified:	2025-02-07
Release date:	2025-02-12
Identifier:	[(1'R)-1'-(4-{[(3S)-1-(3-fluoropropyl)-2,3-dihydro-1H-pyrrol-3-yl]methoxy}phenyl)-6'-hydroxy-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone

A1D8Q

A1D8Q
Name:	(3~{Z})-3-[[4-[bis(fluoranyl)methoxy]-3-cyclopentyloxy-phenyl]methylidene]-6-oxidanyl-1~{H}-indol-2-one
Formula:	C21 H19 F2 N O4
SMILES:	Oc1ccc2c(NC(=O)C2=Cc3ccc(OC(F)F)c(OC4CCCC4)c3)c1
InChi:	InChI=1S/C21H19F2NO4/c22-21(23)28-18-8-5-12(10-19(18)27-14-3-1-2-4-14)9-16-15-7-6-13(25)11-17(15)24-20(16)26/h5-11,14,21,25H,1-4H2,(H,24,26)/b16-9-
Definition date:	2024-06-05
Last modified:	2025-02-07
Release date:	2025-02-12
Identifier:	(3~{Z})-3-[[4-[bis(fluoranyl)methoxy]-3-cyclopentyloxy-phenyl]methylidene]-6-oxidanyl-1~{H}-indol-2-one

A1EBI

A1EBI
Name:	(5Z)-3-(3H-benzimidazol-4-ylmethyl)-5-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]methylidene]-2-[(E)-hydroxyiminomethyl]imidazol-4-one
Formula:	C19 H13 F2 N5 O3
SMILES:	ON=CC1=NC(=Cc2cc(F)c(O)c(F)c2)C(=O)N1Cc3cccc4nc[nH]c34
InChi:	InChI=1S/C19H13F2N5O3/c20-12-4-10(5-13(21)18(12)27)6-15-19(28)26(16(25-15)7-24-29)8-11-2-1-3-14-17(11)23-9-22-14/h1-7,9,27,29H,8H2,(H,22,23)/b15-6-,24-7+
Definition date:	2024-09-05
Last modified:	2025-02-07
Release date:	2025-02-12
Identifier:	(5~{Z})-3-(3~{H}-benzimidazol-4-ylmethyl)-5-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]methylidene]-2-[(~{E})-hydroxyiminomethyl]imidazol-4-one

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243911

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