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NQS

NQS
Name:	2-[(2-hydroxyethyl)sulfanyl]naphthalene-1,4-dione
Formula:	C12 H10 O3 S
SMILES:	O=C2c1c(cccc1)C(=O)C(SCCO)=C2
InChi:	InChI=1S/C12H10O3S/c13-5-6-16-11-7-10(14)8-3-1-2-4-9(8)12(11)15/h1-4,7,13H,5-6H2
Definition date:	2014-04-24
Last modified:	2024-09-27
Release date:	2014-11-05
Identifier:	2-[(2-hydroxyethyl)sulfanyl]naphthalene-1,4-dione

YB4

YB4
Name:	~{N}-(2,6-diethylphenyl)-2-[[4-(4-methylpiperazin-1-yl)-2-(propanoylamino)phenyl]amino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide
Formula:	C35 H42 N8 O2
SMILES:	CCC(=O)Nc1cc(ccc1Nc2ncc3CCc4n(ccc4C(=O)Nc5c(CC)cccc5CC)c3n2)N6CCN(C)CC6
InChi:	InChI=1S/C35H42N8O2/c1-5-23-9-8-10-24(6-2)32(23)39-34(45)27-15-16-43-30(27)14-11-25-22-36-35(40-33(25)43)38-28-13-12-26(21-29(28)37-31(44)7-3)42-19-17-41(4)18-20-42/h8-10,12-13,15-16,21-22H,5-7,11,14,17-20H2,1-4H3,(H,37,44)(H,39,45)(H,36,38,40)
Definition date:	2021-02-15
Last modified:	2024-09-27
Release date:	2022-02-16
Identifier:	~{N}-(2,6-diethylphenyl)-2-[[4-(4-methylpiperazin-1-yl)-2-(propanoylamino)phenyl]amino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide

S89

S89
Name:	N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-Nalpha-[(2E)-3-phenylprop-2-enoyl]-L-phenylalaninamide
Formula:	C27 H28 N2 O3
SMILES:	O=C(C=Cc1ccccc1)NC(C(=O)NC(Cc2ccccc2)CO)Cc3ccccc3
InChi:	InChI=1S/C27H28N2O3/c30-20-24(18-22-12-6-2-7-13-22)28-27(32)25(19-23-14-8-3-9-15-23)29-26(31)17-16-21-10-4-1-5-11-21/h1-17,24-25,30H,18-20H2,(H,28,32)(H,29,31)/b17-16+/t24-,25-/m0/s1
Definition date:	2011-07-18
Last modified:	2024-09-27
Identifier:	N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-Nalpha-[(2E)-3-phenylprop-2-enoyl]-L-phenylalaninamide

SNM

SNM
Name:	N,N-dimethyl-L-serine
Formula:	C5 H11 N O3
SMILES:	CN(C)[CH](CO)C(O)=O
InChi:	InChI=1S/C5H11NO3/c1-6(2)4(3-7)5(8)9/h4,7H,3H2,1-2H3,(H,8,9)/t4-/m0/s1
Definition date:	2017-12-12
Last modified:	2024-09-27
Release date:	2018-05-30
Identifier:	(2~{S})-2-(dimethylamino)-3-oxidanyl-propanoic acid

O64

O64
Name:	2-chloro-N-[(1S)-1-formylpropyl]-3-(trifluoromethyl)benzamide
Formula:	C12 H11 Cl F3 N O2
SMILES:	FC(F)(F)c1cccc(C(=O)NC(C=O)CC)c1Cl
InChi:	InChI=1S/C12H11ClF3NO2/c1-2-7(6-18)17-11(19)8-4-3-5-9(10(8)13)12(14,15)16/h3-7H,2H2,1H3,(H,17,19)/t7-/m0/s1
Definition date:	2010-09-20
Last modified:	2024-09-27
Identifier:	2-chloro-N-[(2S)-1-oxobutan-2-yl]-3-(trifluoromethyl)benzamide

NQU

NQU
Name:	2-chloranyl-N-[[1-[1-(4-chloranylphenoxy)cyclohexyl]carbonylpiperidin-4-yl]methyl]ethanamide
Formula:	C21 H28 Cl2 N2 O3
SMILES:	ClCC(=O)NCC1CCN(CC1)C(=O)C2(CCCCC2)Oc3ccc(Cl)cc3
InChi:	InChI=1S/C21H28Cl2N2O3/c22-14-19(26)24-15-16-8-12-25(13-9-16)20(27)21(10-2-1-3-11-21)28-18-6-4-17(23)5-7-18/h4-7,16H,1-3,8-15H2,(H,24,26)
Definition date:	2022-08-17
Last modified:	2024-09-27
Release date:	2023-09-20
Identifier:	2-chloranyl-~{N}-[[1-[1-(4-chloranylphenoxy)cyclohexyl]carbonylpiperidin-4-yl]methyl]ethanamide

YOA

YOA
Name:	5'-{[(2R,3S)-3-amino-2-({2-[(N-{(2R)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-beta-alanyl)amino]ethyl}sulfanyl)-4-sulfanylbutane-1-sulfonyl]amino}-5'-deoxyadenosine
Formula:	C25 H44 N9 O12 P S3
SMILES:	O=P(O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(CS(=O)(=O)NCC1OC(n2cnc3c(N)ncnc32)C(O)C1O)C(N)CS
InChi:	InChI=1S/C25H44N9O12PS3/c1-25(2,10-45-47(40,41)42)20(38)23(39)29-4-3-16(35)28-5-6-49-15(13(26)8-48)9-50(43,44)33-7-14-18(36)19(37)24(46-14)34-12-32-17-21(27)30-11-31-22(17)34/h11-15,18-20,24,33,36-38,48H,3-10,26H2,1-2H3,(H,28,35)(H,29,39)(H2,27,30,31)(H2,40,41,42)/t13-,14+,15-,18+,19+,20-,24+/m0/s1
Definition date:	2021-03-16
Last modified:	2024-09-27
Release date:	2022-02-02
Identifier:	5'-{[(2R,3S)-3-amino-2-{[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}-4-sulfanylbutane-1-sulfonyl]amino}-5'-deoxyadenosine

PTG

PTG
Name:	(5E,14E)-11-oxoprosta-5,9,12,14-tetraen-1-oic acid
Formula:	C20 H28 O3
SMILES:	O=C1C=CC(C/1=CC=CCCCCC)C/C=C/CCCC(=O)O
InChi:	InChI=1S/C20H28O3/c1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)/b9-7+,10-6+,18-13-/t17-/m0/s1
Synonyms:	15-deoxy-delta(12,14)-prostaglandin J2
Definition date:	2008-03-16
Last modified:	2024-09-27
Identifier:	(5E,12Z,14E)-11-oxoprosta-5,9,12,14-tetraen-1-oic acid

X5P

X5P
Name:	4-oxidanylidene-4-[[(2~{S})-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]butanoic acid
Formula:	C7 H11 N O5
SMILES:	C[CH](NC(=O)CCC(O)=O)C(O)=O
InChi:	InChI=1S/C7H11NO5/c1-4(7(12)13)8-5(9)2-3-6(10)11/h4H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t4-/m0/s1
Definition date:	2023-05-31
Last modified:	2024-09-27
Release date:	2023-06-14
Identifier:	4-oxidanylidene-4-[[(2~{S})-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]butanoic acid

KXV

KXV
Name:	{(4Z)-2-[(1R)-1-amino-2-sulfanylethyl]-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}ac etic acid
Formula:	C15 H17 N3 O5 S
SMILES:	NC(CS)C=1N(CC(=O)O)C(=O)C(N=1)=[C@H]c2ccc(c(c2)OC)O
InChi:	InChI=1S/C15H17N3O5S/c1-23-12-5-8(2-3-11(12)19)4-10-15(22)18(6-13(20)21)14(17-10)9(16)7-24/h2-5,9,19,24H,6-7,16H2,1H3,(H,20,21)/b10-4-/t9-/m0/s1
Synonyms:	CHROMOPHORE (CYS-TYR-GLY)-3-OMeY
Definition date:	2019-01-23
Last modified:	2024-09-27
Release date:	2019-06-12
Identifier:	{(4Z)-2-[(1R)-1-amino-2-sulfanylethyl]-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid

SNN

SNN
Name:	L-3-AMINOSUCCINIMIDE
Formula:	C4 H6 N2 O2
SMILES:	O=C1NC(=O)C(N)C1
InChi:	InChI=1S/C4H6N2O2/c5-2-1-3(7)6-4(2)8/h2H,1,5H2,(H,6,7,8)/t2-/m0/s1
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	(3S)-3-aminopyrrolidine-2,5-dione

U9X

U9X
Name:	[(2~{S})-1-[[(2~{S})-1-[[(2~{S})-5-[(2~{S})-3-methoxy-2-(2-methylpropyl)-5-oxidanylidene-2~{H}-pyrrol-1-yl]-5-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl] (2~{S},3~{S})-2-(dimethylamino)-3-methyl-pentanoate
Formula:	C34 H60 N4 O7
SMILES:	CC[CH](C)[CH](N(C)C)C(=O)O[CH](CC(C)C)C(=O)N[CH](CC(C)C)C(=O)N[CH](C)CCC(=O)N1[CH](CC(C)C)C(=CC1=O)OC
InChi:	InChI=1S/C34H60N4O7/c1-13-23(8)31(37(10)11)34(43)45-28(18-22(6)7)33(42)36-25(16-20(2)3)32(41)35-24(9)14-15-29(39)38-26(17-21(4)5)27(44-12)19-30(38)40/h19-26,28,31H,13-18H2,1-12H3,(H,35,41)(H,36,42)/t23-,24-,25-,26-,28-,31-/m0/s1
Definition date:	2023-01-31
Last modified:	2024-09-27
Release date:	2024-02-07
Identifier:	[(2~{S})-1-[[(2~{S})-1-[[(2~{S})-5-[(2~{S})-3-methoxy-2-(2-methylpropyl)-5-oxidanylidene-2~{H}-pyrrol-1-yl]-5-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl] (2~{S},3~{S})-2-(dimethylamino)-3-methyl-pentanoate

YB9

YB9
Name:	1-carbamamido-1,2-dideoxy-5-O-phosphono-L-threo-pentitol
Formula:	C6 H15 N2 O7 P
SMILES:	O=P(O)(O)OCC(O)C(O)CCNC(N)=O
InChi:	InChI=1S/C6H15N2O7P/c7-6(11)8-2-1-4(9)5(10)3-15-16(12,13)14/h4-5,9-10H,1-3H2,(H3,7,8,11)(H2,12,13,14)/t4-,5-/m0/s1
Definition date:	2023-01-22
Last modified:	2024-09-27
Release date:	2023-04-26
Identifier:	1-carbamamido-1,2-dideoxy-5-O-phosphono-L-threo-pentitol

PTH

PTH
Name:	CE1-METHYLENE-HYDROXY-PHOSPHOTYROSINE
Formula:	C10 H14 N O7 P
SMILES:	O=P(Oc1ccc(cc1CO)CC(C(=O)O)N)(O)O
InChi:	InChI=1S/C10H14NO7P/c11-8(10(13)14)4-6-1-2-9(7(3-6)5-12)18-19(15,16)17/h1-3,8,12H,4-5,11H2,(H,13,14)(H2,15,16,17)/t8-/m0/s1
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	3-(hydroxymethyl)-O-phosphono-L-tyrosine

A1H0F

A1H0F
Name:	(2~{R},3~{R})-4,4-bis(fluoranyl)-2-(hydroxymethyl)oxolan-3-ol
Formula:	C5 H8 F2 O3
SMILES:	OC[CH]1OCC(F)(F)[CH]1O
InChi:	InChI=1S/C5H8F2O3/c6-5(7)2-10-3(1-8)4(5)9/h3-4,8-9H,1-2H2/t3-,4-/m1/s1
Definition date:	2023-12-15
Last modified:	2024-09-27
Release date:	2024-02-21
Identifier:	(2~{R},3~{R})-4,4-bis(fluoranyl)-2-(hydroxymethyl)oxolan-3-ol

UN9

UN9
Name:	N-[(1-CHLORO-4-HYDROXYISOQUINOLIN-3-YL)CARBONYL]GLYCINE
Formula:	C12 H9 Cl N2 O4
SMILES:	O=C(O)CNC(=O)c1nc(Cl)c2c(c1O)cccc2
InChi:	InChI=1S/C12H9ClN2O4/c13-11-7-4-2-1-3-6(7)10(18)9(15-11)12(19)14-5-8(16)17/h1-4,18H,5H2,(H,14,19)(H,16,17)
Definition date:	2006-06-15
Last modified:	2024-09-27
Identifier:	N-[(1-chloro-4-hydroxyisoquinolin-3-yl)carbonyl]glycine

O67

O67
Name:	N-(5-bromo-2-{2-oxo-2-[(1-propanoylazetidin-3-yl)amino]ethoxy}phenyl)-3-methyl-1,2-oxazole-5-carboxamide
Formula:	C19 H21 Br N4 O5
SMILES:	CCC(=O)N1CC(C1)NC(COc2ccc(Br)cc2NC(=O)c3cc(C)no3)=O
InChi:	InChI=1S/C19H21BrN4O5/c1-3-18(26)24-8-13(9-24)21-17(25)10-28-15-5-4-12(20)7-14(15)22-19(27)16-6-11(2)23-29-16/h4-7,13H,3,8-10H2,1-2H3,(H,21,25)(H,22,27)
Definition date:	2019-06-12
Last modified:	2024-09-27
Release date:	2019-08-28
Identifier:	N-(5-bromo-2-{2-oxo-2-[(1-propanoylazetidin-3-yl)amino]ethoxy}phenyl)-3-methyl-1,2-oxazole-5-carboxamide

S8E

S8E
Name:	5-[[(2-bromoethylamino)-(ethylamino)phosphoryl]oxymethyl]-1-methyl-~{N},~{N}-bis(oxidanyl)imidazol-2-amine
Formula:	C9 H19 Br N5 O4 P
SMILES:	CCN[P](=O)(NCCBr)OCc1cnc(N(O)O)n1C
InChi:	InChI=1S/C9H19BrN5O4P/c1-3-12-20(18,13-5-4-10)19-7-8-6-11-9(14(8)2)15(16)17/h6,16-17H,3-5,7H2,1-2H3,(H2,12,13,18)/t20-/m1/s1
Definition date:	2020-11-11
Last modified:	2024-09-27
Release date:	2020-12-02
Identifier:	5-[[(2-bromoethylamino)-(ethylamino)phosphoryl]oxymethyl]-1-methyl-~{N},~{N}-bis(oxidanyl)imidazol-2-amine

T1V

T1V
Name:	1-{4-[(thiophen-2-yl)sulfonyl]piperazin-1-yl}ethan-1-one
Formula:	C10 H14 N2 O3 S2
SMILES:	N1(CCN(CC1)C(C)=O)S(c2cccs2)(=O)=O
InChi:	InChI=1S/C10H14N2O3S2/c1-9(13)11-4-6-12(7-5-11)17(14,15)10-3-2-8-16-10/h2-3,8H,4-7H2,1H3
Definition date:	2020-03-16
Last modified:	2024-09-27
Release date:	2020-03-25
Identifier:	1-{4-[(thiophen-2-yl)sulfonyl]piperazin-1-yl}ethan-1-one

XXY

XXY
Name:	2-[(1R,2R)-1-amino-2-hydroxypropyl]-1-(carboxymethyl)-4-(1H-imidazol-5-ylmethyl)-1H-imidazol-5-olate
Formula:	C12 H16 N5 O4
SMILES:	[O-]c1c(nc(n1CC(=O)O)C(N)C(O)C)Cc2cncn2
InChi:	InChI=1S/C12H17N5O4/c1-6(18)10(13)11-16-8(2-7-3-14-5-15-7)12(21)17(11)4-9(19)20/h3,5-6,10,18,21H,2,4,13H2,1H3,(H,14,15)(H,19,20)/p-1/t6-,10+/m1/s1
Synonyms:	CHROMOPHORE THR-HIS-GLY
Definition date:	2006-02-10
Last modified:	2024-09-27
Identifier:	2-[(1R,2R)-1-amino-2-hydroxypropyl]-1-(carboxymethyl)-4-(1H-imidazol-5-ylmethyl)-1H-imidazol-5-olate

YOF

YOF
Name:	3-FLUOROTYROSINE
Formula:	C9 H10 F N O3
SMILES:	Fc1cc(ccc1O)CC(C(=O)O)N
InChi:	InChI=1S/C9H10FNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	3-fluoro-L-tyrosine

PTL

PTL
Name:	PENTANAL
Formula:	C5 H10 O
SMILES:	O=CCCCC
InChi:	InChI=1S/C5H10O/c1-2-3-4-5-6/h5H,2-4H2,1H3
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	pentanal

X5V

X5V
Name:	N-(2,3-dihydroxybenzoyl)-4-(4-nitrophenyl)-L-threonine
Formula:	C17 H16 N2 O8
SMILES:	Oc1c(cccc1O)C(=O)NC(C(=O)O)C(O)Cc1ccc(cc1)N(=O)=O
InChi:	InChI=1S/C17H16N2O8/c20-12-3-1-2-11(15(12)22)16(23)18-14(17(24)25)13(21)8-9-4-6-10(7-5-9)19(26)27/h1-7,13-14,20-22H,8H2,(H,18,23)(H,24,25)/t13-,14+/m1/s1
Definition date:	2022-10-31
Last modified:	2024-09-27
Release date:	2023-02-08
Identifier:	N-(2,3-dihydroxybenzoyl)-4-(4-nitrophenyl)-L-threonine

NR0

NR0
Name:	N-[(3R,4R)-4-aminooxolan-3-yl]-2-(6-amino-9H-purin-9-yl)-N-(2-oxoethyl)acetamide
Formula:	C13 H17 N7 O4
SMILES:	OC(=O)CN(C1COCC1N)C(=O)Cn1cnc2c(N)ncnc21
InChi:	InChI=1S/C13H17N7O4/c14-7-3-24-4-8(7)20(2-10(22)23)9(21)1-19-6-18-11-12(15)16-5-17-13(11)19/h5-8H,1-4,14H2,(H,22,23)(H2,15,16,17)/t7-,8-/m0/s1
Definition date:	2022-04-07
Last modified:	2024-09-27
Release date:	2023-04-05
Identifier:	N-[(3R,4R)-4-aminooxolan-3-yl]-N-[(6-amino-9H-purin-9-yl)acetyl]glycine

T1X

T1X
Name:	7-fluoro-N-[(2S)-1-({(1S,2S)-1-(4-fluoro-1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
Formula:	C30 H33 F2 N5 O5 S
SMILES:	COc1ccc(F)c2[NH]c(cc12)C(=O)NC(CC(C)C)C(=O)NC(CC1CCNC1=O)C(O)c1nc2c(F)cccc2s1
InChi:	InChI=1S/C30H33F2N5O5S/c1-14(2)11-20(36-29(41)21-13-16-22(42-3)8-7-18(32)24(16)34-21)28(40)35-19(12-15-9-10-33-27(15)39)26(38)30-37-25-17(31)5-4-6-23(25)43-30/h4-8,13-15,19-20,26,34,38H,9-12H2,1-3H3,(H,33,39)(H,35,40)(H,36,41)/t15-,19-,20-,26-/m0/s1
Definition date:	2022-07-15
Last modified:	2024-09-27
Release date:	2022-08-24
Identifier:	7-fluoro-N-[(2S)-1-({(1S,2S)-1-(4-fluoro-1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide

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