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YJO

YJO
Name:	(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-[4-[oxidanyl(phenyl)-$l^{3}-sulfanyl]-1,2,3-triazol-1-yl]oxan-2-yl]sulfanyl-oxane-3,4,5-triol
Formula:	C20 H28 N3 O10 S2
SMILES:	OC[CH]1O[CH](S[CH]2O[CH](CO)[CH](O)[CH]([CH]2O)n3cc(nn3)[S+](O)c4ccccc4)[CH](O)[CH](O)[CH]1O
InChi:	InChI=1S/C20H28N3O10S2/c24-7-10-14(26)13(23-6-12(21-22-23)35(31)9-4-2-1-3-5-9)16(28)19(32-10)34-20-18(30)17(29)15(27)11(8-25)33-20/h1-6,10-11,13-20,24-31H,7-8H2/q+1/t10-,11-,13+,14+,15-,16-,17+,18-,19+,20+,35-/m1/s1
Definition date:	2023-06-19
Last modified:	2023-11-03
Release date:	2023-11-08
Identifier:	[1-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]sulfanyl-3,5-bis(oxidanyl)oxan-4-yl]-1,2,3-triazol-4-yl]-oxidanyl-phenyl-sulfanium

RZU

RZU
Name:	1-[(3'S)-6-chloro-1'-(isoquinolin-4-yl)-1,2'-dioxo-1H-spiro[isoquinoline-4,3'-pyrrolidin]-2(3H)-yl]-N-methylcyclopropane-1-carboxamide
Formula:	C26 H23 Cl N4 O3
SMILES:	CNC(=O)C1(CC1)N1CC2(CCN(C2=O)c2cncc3ccccc32)c2cc(Cl)ccc2C1=O
InChi:	InChI=1S/C26H23ClN4O3/c1-28-23(33)26(8-9-26)31-15-25(20-12-17(27)6-7-19(20)22(31)32)10-11-30(24(25)34)21-14-29-13-16-4-2-3-5-18(16)21/h2-7,12-14H,8-11,15H2,1H3,(H,28,33)/t25-/m1/s1
Definition date:	2023-08-22
Last modified:	2023-11-03
Release date:	2023-11-08
Identifier:	1-[(3'S)-6-chloro-1'-(isoquinolin-4-yl)-1,2'-dioxo-1H-spiro[isoquinoline-4,3'-pyrrolidin]-2(3H)-yl]-N-methylcyclopropane-1-carboxamide

04X

04X
Name:	(2S)-5-(morpholin-4-ylmethyl)-1,2,3,6-tetrahydropyridine-2-carboxylic acid
Formula:	C11 H18 N2 O3
SMILES:	O=C(O)C1NCC(=CC1)CN2CCOCC2
InChi:	InChI=1S/C11H18N2O3/c14-11(15)10-2-1-9(7-12-10)8-13-3-5-16-6-4-13/h1,10,12H,2-8H2,(H,14,15)/t10-/m0/s1
Definition date:	2014-06-19
Last modified:	2023-11-03
Release date:	2014-07-30
Identifier:	(2S)-5-(morpholin-4-ylmethyl)-1,2,3,6-tetrahydropyridine-2-carboxylic acid

NIJ

NIJ
Name:	3-(3-fluorophenyl)-N-(4-methylpyridin-3-yl)propanamide
Formula:	C15 H15 F N2 O
SMILES:	O=C(Nc1cnccc1C)CCc1cccc(F)c1
InChi:	InChI=1S/C15H15FN2O/c1-11-7-8-17-10-14(11)18-15(19)6-5-12-3-2-4-13(16)9-12/h2-4,7-10H,5-6H2,1H3,(H,18,19)
Definition date:	2023-08-16
Last modified:	2023-11-03
Release date:	2023-11-08
Identifier:	3-(3-fluorophenyl)-N-(4-methylpyridin-3-yl)propanamide

VQ0

VQ0
Name:	3-chloro-5-{4-chloro-2-[2-(5-chloro-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}benzonitrile
Formula:	C19 H12 Cl3 N3 O4
SMILES:	N#Cc1cc(cc(Cl)c1)Oc1ccc(Cl)cc1OCCN1C=C(Cl)C(=O)NC1=O
InChi:	InChI=1S/C19H12Cl3N3O4/c20-12-1-2-16(29-14-6-11(9-23)5-13(21)7-14)17(8-12)28-4-3-25-10-15(22)18(26)24-19(25)27/h1-2,5-8,10H,3-4H2,(H,24,26,27)
Definition date:	2023-09-15
Last modified:	2023-11-03
Release date:	2023-11-08
Identifier:	3-chloro-5-{4-chloro-2-[2-(5-chloro-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}benzonitrile

Y1Y

Y1Y
Name:	3-amino-2,3-dideoxy-5-O-(5-methylthiophene-2-carbonyl)-D-erythro-pentonic acid
Formula:	C11 H15 N O5 S
SMILES:	Cc1sc(cc1)C(=O)OCC(C(N)CC(O)=O)O
InChi:	InChI=1S/C11H15NO5S/c1-6-2-3-9(18-6)11(16)17-5-8(13)7(12)4-10(14)15/h2-3,7-8,13H,4-5,12H2,1H3,(H,14,15)/t7-,8+/m0/s1
Definition date:	2020-06-02
Last modified:	2023-11-03
Release date:	2021-06-02
Identifier:	3-amino-2,3-dideoxy-5-O-(5-methylthiophene-2-carbonyl)-D-erythro-pentonic acid

PLF

PLF
Name:	2-[5-(1-AMINO-2-METHYL-BUTYL)-[1,2,3]TRIAZOL-1-YL]-PROPIONIC ACID
Formula:	C9 H14 N4 O2
SMILES:	O=C(O)C(n1nnc(c1)C2NCCC2)C
InChi:	InChI=1S/C9H14N4O2/c1-6(9(14)15)13-5-8(11-12-13)7-3-2-4-10-7/h5-7,10H,2-4H2,1H3,(H,14,15)/t6-,7-/m0/s1
Definition date:	2011-12-08
Last modified:	2023-11-03
Identifier:	(2S)-2-{4-[(2S)-pyrrolidin-2-yl]-1H-1,2,3-triazol-1-yl}propanoic acid

OCI

OCI
Name:	2-(3-chloro-5-sulfamamidophenyl)-N-(4-methylpyridin-3-yl)acetamide
Formula:	C14 H15 Cl N4 O3 S
SMILES:	O=C(Nc1cnccc1C)Cc1cc(NS(N)(=O)=O)cc(Cl)c1
InChi:	InChI=1S/C14H15ClN4O3S/c1-9-2-3-17-8-13(9)18-14(20)6-10-4-11(15)7-12(5-10)19-23(16,21)22/h2-5,7-8,19H,6H2,1H3,(H,18,20)(H2,16,21,22)
Definition date:	2023-08-17
Last modified:	2023-11-03
Release date:	2023-11-08
Identifier:	2-(3-chloro-5-sulfamamidophenyl)-N-(4-methylpyridin-3-yl)acetamide

P6O

P6O
Name:	(4S)-6-chloro-4-hydroxy-N-(isoquinolin-4-yl)-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
Formula:	C19 H14 Cl N3 O3
SMILES:	Clc1ccc2NC(=O)CC(O)(c2c1)C(=O)Nc1cncc2ccccc21
InChi:	InChI=1S/C19H14ClN3O3/c20-12-5-6-15-14(7-12)19(26,8-17(24)22-15)18(25)23-16-10-21-9-11-3-1-2-4-13(11)16/h1-7,9-10,26H,8H2,(H,22,24)(H,23,25)/t19-/m0/s1
Definition date:	2023-08-18
Last modified:	2023-11-03
Release date:	2023-11-08
Identifier:	(4S)-6-chloro-4-hydroxy-N-(isoquinolin-4-yl)-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

NX9

NX9
Name:	2-(3-chlorophenyl)-N-(1H-pyrazol-4-yl)acetamide
Formula:	C11 H10 Cl N3 O
SMILES:	O=C(Cc1cccc(Cl)c1)Nc1c[NH]nc1
InChi:	InChI=1S/C11H10ClN3O/c12-9-3-1-2-8(4-9)5-11(16)15-10-6-13-14-7-10/h1-4,6-7H,5H2,(H,13,14)(H,15,16)
Definition date:	2023-08-16
Last modified:	2023-11-03
Release date:	2023-11-08
Identifier:	2-(3-chlorophenyl)-N-(1H-pyrazol-4-yl)acetamide

NIY

NIY
Name:	META-NITRO-TYROSINE
Formula:	C9 H10 N2 O5
SMILES:	O=[N+]([O-])c1cc(ccc1O)CC(C(=O)O)N
InChi:	InChI=1S/C9H10N2O5/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)/t6-/m0/s1
Definition date:	2001-10-24
Last modified:	2023-11-03
Identifier:	3-nitro-L-tyrosine

Q0I

Q0I
Name:	(4R)-6-chloro-N-(isoquinolin-4-yl)-N-propanoyl-3,4-dihydro-2H-1-benzopyran-4-carboxamide
Formula:	C22 H19 Cl N2 O3
SMILES:	CCC(=O)N(c1cncc2ccccc21)C(=O)C1CCOc2ccc(Cl)cc21
InChi:	InChI=1S/C22H19ClN2O3/c1-2-21(26)25(19-13-24-12-14-5-3-4-6-16(14)19)22(27)17-9-10-28-20-8-7-15(23)11-18(17)20/h3-8,11-13,17H,2,9-10H2,1H3/t17-/m1/s1
Definition date:	2023-08-18
Last modified:	2023-11-03
Release date:	2023-11-08
Identifier:	(4R)-6-chloro-N-(isoquinolin-4-yl)-N-propanoyl-3,4-dihydro-2H-1-benzopyran-4-carboxamide

SUJ

SUJ
Name:	(2R,3R)-2-[(3S,6R)-3-AMINO-6-HYDROXY-2-OXOPIPERIDINYL]-3-HYDROXYBUTANOIC ACID
Formula:	C9 H16 N2 O5
SMILES:	O=C(O)C(N1C(=O)C(N)CCC1O)C(O)C
InChi:	InChI=1S/C9H16N2O5/c1-4(12)7(9(15)16)11-6(13)3-2-5(10)8(11)14/h4-7,12-13H,2-3,10H2,1H3,(H,15,16)/t4-,5+,6-,7+/m1/s1
Definition date:	2003-07-31
Last modified:	2023-11-03
Identifier:	(2S,3R)-2-[(3S,6R)-3-amino-6-hydroxy-2-oxopiperidin-1-yl]-3-hydroxybutanoic acid

PLW

PLW
Name:	(2S)-2-[5-(1S,2S)-(1-AMINO-2-METHYL-BUTYL)-[1,2,3]TRIAZOL-1-YL]-PROPIONIC ACID
Formula:	C10 H18 N4 O2
SMILES:	O=C(O)C(n1nncc1C(N)C(C)CC)C
InChi:	InChI=1S/C10H18N4O2/c1-4-6(2)9(11)8-5-12-13-14(8)7(3)10(15)16/h5-7,9H,4,11H2,1-3H3,(H,15,16)/t6-,7-,9-/m0/s1
Definition date:	2011-12-08
Last modified:	2023-11-03
Identifier:	(2S)-2-{5-[(1S,2S)-1-amino-2-methylbutyl]-1H-1,2,3-triazol-1-yl}propanoic acid

VQK

VQK
Name:	N-(3-{2-[5-chloro-2-(3-chloro-5-cyanophenoxy)phenoxy]ethyl}phenyl)prop-2-enamide
Formula:	C24 H18 Cl2 N2 O3
SMILES:	Clc1cc(OCCc2cccc(NC(=O)C=C)c2)c(Oc2cc(C#N)cc(Cl)c2)cc1
InChi:	InChI=1S/C24H18Cl2N2O3/c1-2-24(29)28-20-5-3-4-16(11-20)8-9-30-23-14-18(25)6-7-22(23)31-21-12-17(15-27)10-19(26)13-21/h2-7,10-14H,1,8-9H2,(H,28,29)
Definition date:	2023-09-15
Last modified:	2023-11-03
Release date:	2023-11-08
Identifier:	N-(3-{2-[5-chloro-2-(3-chloro-5-cyanophenoxy)phenoxy]ethyl}phenyl)prop-2-enamide

U2X

U2X
Name:	O-(cyclohexylmethyl)-L-tyrosine
Formula:	C16 H23 N O3
SMILES:	O=C(O)C(N)Cc2ccc(OCC1CCCCC1)cc2
InChi:	InChI=1S/C16H23NO3/c17-15(16(18)19)10-12-6-8-14(9-7-12)20-11-13-4-2-1-3-5-13/h6-9,13,15H,1-5,10-11,17H2,(H,18,19)/t15-/m0/s1
Definition date:	2012-01-12
Last modified:	2023-11-03
Identifier:	O-(cyclohexylmethyl)-L-tyrosine

S0X

S0X
Name:	2-[(3'S)-6-chloro-1'-(isoquinolin-4-yl)-2'-oxo-1H-spiro[isoquinoline-4,3'-pyrrolidin]-2(3H)-yl]-N-(cyclopropylmethyl)acetamide
Formula:	C27 H27 Cl N4 O2
SMILES:	Clc1ccc2CN(CC3(CCN(C3=O)c3cncc4ccccc43)c2c1)CC(=O)NCC1CC1
InChi:	InChI=1S/C27H27ClN4O2/c28-21-8-7-20-15-31(16-25(33)30-12-18-5-6-18)17-27(23(20)11-21)9-10-32(26(27)34)24-14-29-13-19-3-1-2-4-22(19)24/h1-4,7-8,11,13-14,18H,5-6,9-10,12,15-17H2,(H,30,33)/t27-/m1/s1
Definition date:	2023-08-22
Last modified:	2023-11-03
Release date:	2023-11-08
Identifier:	2-[(3'S)-6-chloro-1'-(isoquinolin-4-yl)-2'-oxo-1H-spiro[isoquinoline-4,3'-pyrrolidin]-2(3H)-yl]-N-(cyclopropylmethyl)acetamide

05O

05O
Name:	(2S)-2-amino-3-[4-(trifluoromethoxy)phenyl]propanal
Formula:	C10 H10 F3 N O3
SMILES:	FC(F)(F)Oc1ccc(cc1)CC(N)C(=O)O
InChi:	InChI=1S/C10H10F3NO3/c11-10(12,13)17-7-3-1-6(2-4-7)5-8(14)9(15)16/h1-4,8H,5,14H2,(H,15,16)/t8-/m0/s1
Definition date:	2021-06-02
Last modified:	2023-11-03
Release date:	2021-09-29
Identifier:	O-(trifluoromethyl)-L-tyrosine

PM3

PM3
Name:	2-AMINO-3-(4-PHOSPHONOMETHYL-PHENYL)-PROPIONIC ACID
Formula:	C10 H14 N O5 P
SMILES:	O=C(O)C(N)Cc1ccc(cc1)CP(=O)(O)O
InChi:	InChI=1S/C10H14NO5P/c11-9(10(12)13)5-7-1-3-8(4-2-7)6-17(14,15)16/h1-4,9H,5-6,11H2,(H,12,13)(H2,14,15,16)/t9-/m0/s1
Definition date:	2006-05-03
Last modified:	2023-11-03
Identifier:	4-(phosphonomethyl)-L-phenylalanine

OD7

OD7
Name:	2-(6-methoxy-1H-benzotriazol-1-yl)-N-[4-(piperidin-4-yl)phenyl]-N-[(pyridin-2-yl)methyl]acetamide
Formula:	C26 H28 N6 O2
SMILES:	COc1ccc2nnn(CC(=O)N(Cc3ccccn3)c3ccc(cc3)C3CCNCC3)c2c1
InChi:	InChI=1S/C26H28N6O2/c1-34-23-9-10-24-25(16-23)32(30-29-24)18-26(33)31(17-21-4-2-3-13-28-21)22-7-5-19(6-8-22)20-11-14-27-15-12-20/h2-10,13,16,20,27H,11-12,14-15,17-18H2,1H3
Definition date:	2023-08-17
Last modified:	2023-11-03
Release date:	2023-11-08
Identifier:	2-(6-methoxy-1H-benzotriazol-1-yl)-N-[4-(piperidin-4-yl)phenyl]-N-[(pyridin-2-yl)methyl]acetamide

VQT

VQT
Name:	(4M)-4-(6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}quinazolin-7-yl)-7-fluoro-1,3-benzothiazol-2-amine
Formula:	C29 H29 Cl F3 N7 O S
SMILES:	FC1CC2(CCCN2C1)COc1nc2c(F)c(c3ccc(F)c4sc(N)nc34)c(Cl)cc2c(n1)N1CC2CCC(N2)C1
InChi:	InChI=1S/C29H29ClF3N7OS/c30-19-8-18-23(22(33)21(19)17-4-5-20(32)25-24(17)36-27(34)42-25)37-28(38-26(18)39-11-15-2-3-16(12-39)35-15)41-13-29-6-1-7-40(29)10-14(31)9-29/h4-5,8,14-16,35H,1-3,6-7,9-13H2,(H2,34,36)/t14-,15-,16+,29+/m1/s1
Definition date:	2023-09-15
Last modified:	2023-11-03
Release date:	2023-11-08
Identifier:	(4M)-4-(6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}quinazolin-7-yl)-7-fluoro-1,3-benzothiazol-2-amine

NJE

NJE
Name:	N-(4-methylpyridin-3-yl)-2-(piperidin-1-yl)acetamide
Formula:	C13 H19 N3 O
SMILES:	O=C(CN1CCCCC1)Nc1cnccc1C
InChi:	InChI=1S/C13H19N3O/c1-11-5-6-14-9-12(11)15-13(17)10-16-7-3-2-4-8-16/h5-6,9H,2-4,7-8,10H2,1H3,(H,15,17)
Definition date:	2023-08-16
Last modified:	2023-11-03
Release date:	2023-11-08
Identifier:	N-(4-methylpyridin-3-yl)-2-(piperidin-1-yl)acetamide

ODA

ODA
Name:	9-AMINO-6,10-DIOXO-OCTAHYDRO-PYRIDAZINO[1,2-A][1,2]DIAZEPINE-1-CARBOXYLIC ACID
Formula:	C10 H15 N3 O4
SMILES:	O=C(O)C2N1C(=O)C(N)CCC(=O)N1CCC2
InChi:	InChI=1S/C10H15N3O4/c11-6-3-4-8(14)12-5-1-2-7(10(16)17)13(12)9(6)15/h6-7H,1-5,11H2,(H,16,17)/t6-,7-/m0/s1
Definition date:	1999-10-14
Last modified:	2023-11-03
Identifier:	(1S,9S)-9-amino-6,10-dioxooctahydro-6H-pyridazino[1,2-a][1,2]diazepine-1-carboxylic acid

TA4

TA4
Name:	(S)-2-[4-(AMINOMETHYL)-1H-1,2,3-TRIAZOL-1-YL]-4-METHYLPENTANOIC ACID
Formula:	C9 H16 N4 O2
SMILES:	O=C(O)C(n1nnc(c1)CN)CC(C)C
InChi:	InChI=1S/C9H16N4O2/c1-6(2)3-8(9(14)15)13-5-7(4-10)11-12-13/h5-6,8H,3-4,10H2,1-2H3,(H,14,15)/t8-/m0/s1
Definition date:	2004-08-13
Last modified:	2023-11-03
Identifier:	(2S)-2-[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]-4-methylpentanoic acid

TOQ

TOQ
Name:	6,7-dihydroxy-L-tryptophan
Formula:	C11 H12 N2 O4
SMILES:	O=C(O)C(N)Cc2c1ccc(O)c(O)c1nc2
InChi:	InChI=1S/C11H12N2O4/c12-7(11(16)17)3-5-4-13-9-6(5)1-2-8(14)10(9)15/h1-2,4,7,13-15H,3,12H2,(H,16,17)/t7-/m0/s1
Definition date:	2011-07-22
Last modified:	2023-11-03
Identifier:	6,7-dihydroxy-L-tryptophan

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