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4HP

4HP
Name:	4-HYDROXYPHENYLACETATE
Formula:	C8 H8 O3
SMILES:	O=C(O)Cc1ccc(O)cc1
InChi:	InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	(4-hydroxyphenyl)acetic acid

X60

X60
Name:	2-ethyl-L-norvaline
Formula:	C7 H15 N O2
SMILES:	CCCC(N)(CC)C(=O)O
InChi:	InChI=1S/C7H15NO2/c1-3-5-7(8,4-2)6(9)10/h3-5,8H2,1-2H3,(H,9,10)/t7-/m0/s1
Definition date:	2023-06-02
Last modified:	2024-09-27
Release date:	2023-08-16
Identifier:	2-ethyl-L-norvaline

YBH

YBH
Name:	4-OXO-3-{6-[4-(QUINOXALIN-2-YLOXY)-BENZOYLAMINO]-2-THIOPHEN-2-YL-HEXANOYLAMINO}-BUTYRIC ACID
Formula:	C29 H28 N4 O6 S
SMILES:	O=C(O)CC(C=O)NC(=O)C(c1sccc1)CCCCNC(=O)c4ccc(Oc2nc3c(nc2)cccc3)cc4
InChi:	InChI=1S/C29H28N4O6S/c34-18-20(16-27(35)36)32-29(38)22(25-9-5-15-40-25)6-3-4-14-30-28(37)19-10-12-21(13-11-19)39-26-17-31-23-7-1-2-8-24(23)33-26/h1-2,5,7-13,15,17-18,20,22H,3-4,6,14,16H2,(H,30,37)(H,32,38)(H,35,36)/t20-,22-/m0/s1
Definition date:	2004-01-09
Last modified:	2024-09-27
Identifier:	(3S)-4-oxo-3-{[(2R)-6-({[4-(quinoxalin-2-yloxy)phenyl]carbonyl}amino)-2-thiophen-2-ylhexanoyl]amino}butanoic acid

V1E

V1E
Name:	~{N},~{N},4-trimethylbenzenesulfonamide
Formula:	C9 H13 N O2 S
SMILES:	CN(C)[S](=O)(=O)c1ccc(C)cc1
InChi:	InChI=1S/C9H13NO2S/c1-8-4-6-9(7-5-8)13(11,12)10(2)3/h4-7H,1-3H3
Definition date:	2021-04-06
Last modified:	2024-09-27
Release date:	2021-06-09
Identifier:	~{N},~{N},4-trimethylbenzenesulfonamide

QNN

QNN
Name:	(2~{S})-2-methyl-1-azabicyclo[2.2.2]octan-3-one
Formula:	C8 H13 N O
SMILES:	C[CH]1N2CCC(CC2)C1=O
InChi:	InChI=1S/C8H13NO/c1-6-8(10)7-2-4-9(6)5-3-7/h6-7H,2-5H2,1H3/t6-/m0/s1
Definition date:	2020-07-08
Last modified:	2024-09-27
Release date:	2021-12-08
Identifier:	(2~{S})-2-methyl-1-azabicyclo[2.2.2]octan-3-one

R1W

R1W
Name:	~{N}-[5-[4-chloranyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-phenyl]propanamide
Formula:	C28 H30 Cl N5 O
SMILES:	CCC(=O)Nc1cc(ccc1C)c2c([nH]c3nccc(Cl)c23)c4ccc(cc4)N5CCN(C)CC5
InChi:	InChI=1S/C28H30ClN5O/c1-4-24(35)31-23-17-20(6-5-18(23)2)25-26-22(29)11-12-30-28(26)32-27(25)19-7-9-21(10-8-19)34-15-13-33(3)14-16-34/h5-12,17H,4,13-16H2,1-3H3,(H,30,32)(H,31,35)
Definition date:	2020-08-25
Last modified:	2024-09-27
Release date:	2022-02-23
Identifier:	~{N}-[5-[4-chloranyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-phenyl]propanamide

ND7

ND7
Name:	5'-O-[(S)-amino(hydroxy)phosphoryl]adenosine
Formula:	C10 H15 N6 O6 P
SMILES:	OP(OCC3C(C(O)C(n1cnc2c1ncnc2N)O3)O)(=O)N
InChi:	InChI=1S/C10H15N6O6P/c11-8-5-9(14-2-13-8)16(3-15-5)10-7(18)6(17)4(22-10)1-21-23(12,19)20/h2-4,6-7,10,17-18H,1H2,(H2,11,13,14)(H3,12,19,20)/t4-,6-,7-,10-/m1/s1
Definition date:	2019-05-10
Last modified:	2024-09-27
Release date:	2019-05-22
Identifier:	5'-O-[(S)-amino(hydroxy)phosphoryl]adenosine

YBJ

YBJ
Name:	(2~{S},4~{S},5~{R},6~{S})-4-azanyl-5-methoxy-6-methyl-oxan-2-ol
Formula:	C7 H15 N O3
SMILES:	CO[CH]1[CH](N)C[CH](O)O[CH]1C
InChi:	InChI=1S/C7H15NO3/c1-4-7(10-2)5(8)3-6(9)11-4/h4-7,9H,3,8H2,1-2H3/t4-,5-,6?,7-/m0/s1
Synonyms:	L-actinosamine
Definition date:	2021-02-16
Last modified:	2024-09-27
Release date:	2022-12-07
Identifier:	(2~{S},4~{S},5~{R},6~{S})-4-azanyl-5-methoxy-6-methyl-oxan-2-ol

NR6

NR6
Name:	2-chloranyl-N-[[1-[1-(4-chloranylphenoxy)cyclopropyl]carbonylpiperidin-4-yl]methyl]ethanamide
Formula:	C18 H22 Cl2 N2 O3
SMILES:	ClCC(=O)NCC1CCN(CC1)C(=O)C2(CC2)Oc3ccc(Cl)cc3
InChi:	InChI=1S/C18H22Cl2N2O3/c19-11-16(23)21-12-13-5-9-22(10-6-13)17(24)18(7-8-18)25-15-3-1-14(20)2-4-15/h1-4,13H,5-12H2,(H,21,23)
Definition date:	2022-08-17
Last modified:	2024-09-27
Release date:	2023-09-20
Identifier:	2-chloranyl-~{N}-[[1-[1-(4-chloranylphenoxy)cyclopropyl]carbonylpiperidin-4-yl]methyl]ethanamide

A1AGA

A1AGA
Name:	(1S,2S)-2-({N-[({(2S)-1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl}methoxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
Formula:	C26 H37 F N4 O9 S
SMILES:	O=C1NCCC1CC(NC(=O)C(CC(C)C)NC(=O)OCC1CCC(=O)N1Cc1cc(F)ccc1)C(O)S(=O)(=O)O
InChi:	InChI=1S/C26H37FN4O9S/c1-15(2)10-20(24(34)29-21(25(35)41(37,38)39)12-17-8-9-28-23(17)33)30-26(36)40-14-19-6-7-22(32)31(19)13-16-4-3-5-18(27)11-16/h3-5,11,15,17,19-21,25,35H,6-10,12-14H2,1-2H3,(H,28,33)(H,29,34)(H,30,36)(H,37,38,39)/t17-,19-,20-,21-,25-/m0/s1
Definition date:	2024-02-29
Last modified:	2024-09-27
Release date:	2024-07-10
Identifier:	(1S,2S)-2-({N-[({(2S)-1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl}methoxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

T29

T29
Name:	TRI166 (BIFUNCTIONAL BORONATE INHIBITOR)
Formula:	C22 H34 B N5 O5 S
SMILES:	O=C(NC(B(O)O)CCCSC(=[N@H])N)C2N(C(=O)C(NC(=O)CC)Cc1ccccc1)CCC2
InChi:	InChI=1S/C22H34BN5O5S/c1-2-19(29)26-16(14-15-8-4-3-5-9-15)21(31)28-12-6-10-17(28)20(30)27-18(23(32)33)11-7-13-34-22(24)25/h3-5,8-9,16-18,32-33H,2,6-7,10-14H2,1H3,(H3,24,25)(H,26,29)(H,27,30)/t16-,17+,18+/m1/s1
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	N-propanoyl-D-phenylalanyl-N-[(1R)-4-(carbamimidoylsulfanyl)-1-(dihydroxyboranyl)butyl]-L-prolinamide

YOP

YOP
Name:	3-[(2S)-2-amino-3-hydroxypropyl]pyridin-2(5H)-one
Formula:	C8 H12 N2 O2
SMILES:	O=C1NC=CC=C1CC(N)CO
InChi:	InChI=1S/C8H12N2O2/c9-7(5-11)4-6-2-1-3-10-8(6)12/h1-3,7,11H,4-5,9H2,(H,10,12)/t7-/m0/s1
Definition date:	2021-03-17
Last modified:	2024-09-27
Release date:	2021-08-25
Identifier:	3-[(2S)-2-amino-3-hydroxypropyl]pyridin-2(1H)-one

LCE

LCE
Name:	(1S,3S,4S,5S)-7,7-dichloro-3-methoxy-2-thiabicyclo[3.2.0]heptan-6-one-4-carboxylic acid
Formula:	C8 H8 Cl2 O4 S
SMILES:	O=C(O)C1C2C(=O)C(Cl)(Cl)C2SC1OC
InChi:	InChI=1S/C8H8Cl2O4S/c1-14-7-3(6(12)13)2-4(11)8(9,10)5(2)15-7/h2-3,5,7H,1H3,(H,12,13)/t2-,3-,5-,7-/m0/s1
Synonyms:	(1S,3S,4S,5S)-7,7-dichloro-3-methoxy-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylic acid
Definition date:	2010-02-15
Last modified:	2024-09-27
Identifier:	(1S,3S,4S,5S)-7,7-dichloro-3-methoxy-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylic acid

ND9

ND9
Name:	N-[[1-(4-azanyl-1-phenoxy-cyclohexyl)carbonylpiperidin-4-yl]methyl]-2-chloranyl-ethanamide
Formula:	C21 H30 Cl N3 O3
SMILES:	N[CH]1CC[C](CC1)(Oc2ccccc2)C(=O)N3CC[CH](CC3)CNC(=O)CCl
InChi:	InChI=1S/C21H30ClN3O3/c22-14-19(26)24-15-16-8-12-25(13-9-16)20(27)21(10-6-17(23)7-11-21)28-18-4-2-1-3-5-18/h1-5,16-17H,6-15,23H2,(H,24,26)/t17-,21-
Definition date:	2022-08-17
Last modified:	2024-09-27
Release date:	2023-09-20
Identifier:	~{N}-[[1-(4-azanyl-1-phenoxy-cyclohexyl)carbonylpiperidin-4-yl]methyl]-2-chloranyl-ethanamide

4HT

4HT
Name:	4-HYDROXYTRYPTOPHAN
Formula:	C11 H12 N2 O3
SMILES:	O=C(O)C(N)Cc2c1c(cccc1O)nc2
InChi:	InChI=1S/C11H12N2O3/c12-7(11(15)16)4-6-5-13-8-2-1-3-9(14)10(6)8/h1-3,5,7,13-14H,4,12H2,(H,15,16)/t7-/m0/s1
Definition date:	2004-01-20
Last modified:	2024-09-27
Identifier:	4-hydroxy-L-tryptophan

A1AGB

A1AGB
Name:	(1R,2S)-2-({N-[({(2S)-1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl}methoxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
Formula:	C26 H37 F N4 O9 S
SMILES:	O=C1NCCC1CC(NC(=O)C(CC(C)C)NC(=O)OCC1CCC(=O)N1Cc1cc(F)ccc1)C(O)S(=O)(=O)O
InChi:	InChI=1S/C26H37FN4O9S/c1-15(2)10-20(24(34)29-21(25(35)41(37,38)39)12-17-8-9-28-23(17)33)30-26(36)40-14-19-6-7-22(32)31(19)13-16-4-3-5-18(27)11-16/h3-5,11,15,17,19-21,25,35H,6-10,12-14H2,1-2H3,(H,28,33)(H,29,34)(H,30,36)(H,37,38,39)/t17-,19-,20-,21-,25+/m0/s1
Definition date:	2024-02-29
Last modified:	2024-09-27
Release date:	2024-07-10
Identifier:	(1R,2S)-2-({N-[({(2S)-1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl}methoxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

V1H

V1H
Name:	3-methoxy-1-(4-methylphenyl)sulfonyl-azetidine
Formula:	C11 H15 N O3 S
SMILES:	COC1CN(C1)[S](=O)(=O)c2ccc(C)cc2
InChi:	InChI=1S/C11H15NO3S/c1-9-3-5-11(6-4-9)16(13,14)12-7-10(8-12)15-2/h3-6,10H,7-8H2,1-2H3
Definition date:	2021-04-06
Last modified:	2024-09-27
Release date:	2021-06-09
Identifier:	3-methoxy-1-(4-methylphenyl)sulfonyl-azetidine

Z7Z

Z7Z
Name:	biphenyl-4-carboxylic acid
Formula:	C13 H10 O2
SMILES:	O=C(O)c2ccc(c1ccccc1)cc2
InChi:	InChI=1S/C13H10O2/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,(H,14,15)
Definition date:	2012-12-17
Last modified:	2024-09-27
Release date:	2021-09-01
Identifier:	biphenyl-4-carboxylic acid

PTX

PTX
Name:	{[(2E)-2-(2-AMINO-1,3-THIAZOL-4-YL)-2-(METHOXYIMINO)ETHANOYL]AMINO}METHYLPHOSPHONIC ACID
Formula:	C7 H11 N4 O5 P S
SMILES:	O=P(O)(O)CNC(=O)C(=NOC)/c1nc(sc1)N
InChi:	InChI=1S/C7H11N4O5PS/c1-16-11-5(4-2-18-7(8)10-4)6(12)9-3-17(13,14)15/h2H,3H2,1H3,(H2,8,10)(H,9,12)(H2,13,14,15)/b11-5-
Definition date:	2003-11-24
Last modified:	2024-09-27
Identifier:	({[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}methyl)phosphonic acid

A1AGE

A1AGE
Name:	(1R,2S)-2-{[N-({[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
Formula:	C26 H38 N4 O9 S
SMILES:	O=C1NCCC1CC(NC(=O)C(CC(C)C)NC(=O)OCC1CCC(=O)N1Cc1ccccc1)C(O)S(=O)(=O)O
InChi:	InChI=1S/C26H38N4O9S/c1-16(2)12-20(24(33)28-21(25(34)40(36,37)38)13-18-10-11-27-23(18)32)29-26(35)39-15-19-8-9-22(31)30(19)14-17-6-4-3-5-7-17/h3-7,16,18-21,25,34H,8-15H2,1-2H3,(H,27,32)(H,28,33)(H,29,35)(H,36,37,38)/t18-,19-,20-,21-,25+/m0/s1
Definition date:	2024-02-29
Last modified:	2024-09-27
Release date:	2024-07-10
Identifier:	(1R,2S)-2-{[N-({[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

PTY

PTY
Name:	PHOSPHATIDYLETHANOLAMINE
Formula:	C40 H80 N O8 P
SMILES:	O=C(OCC(OC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(OCCN)O)CCCCCCCCCCCCCC
InChi:	InChI=1S/C40H80NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41)36-46-39(42)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h38H,3-37,41H2,1-2H3,(H,44,45)/t38-/m1/s1
Definition date:	2002-04-01
Last modified:	2024-09-27
Identifier:	(1R)-2-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-1-[(pentadecanoyloxy)methyl]ethyl icosanoate

ZRA

ZRA
Name:	BENZOYL-ARGININE-ALANINE-FLUORO-METHYL KETONE
Formula:	C18 H28 F N5 O4
SMILES:	FCC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)CCCNC(N)N)C
InChi:	InChI=1S/C18H28FN5O4/c1-12(15(25)10-19)23-16(26)14(8-5-9-22-17(20)21)24-18(27)28-11-13-6-3-2-4-7-13/h2-4,6-7,12,14,17,22H,5,8-11,20-21H2,1H3,(H,23,26)(H,24,27)/t12-,14-/m0/s1
Synonyms:	benzyl [(2S)-5-[(diaminomethyl)amino]-1-{[(2S)-4-fluoro-3-oxobutan-2-yl]amino}-1-oxopentan-2-yl]carbamate
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	benzyl [(2S)-5-[(diaminomethyl)amino]-1-{[(2S)-4-fluoro-3-oxobutan-2-yl]amino}-1-oxopentan-2-yl]carbamate

A1AGF

A1AGF
Name:	(1S,2S)-2-{[N-({[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
Formula:	C26 H38 N4 O9 S
SMILES:	O=C1NCCC1CC(NC(=O)C(CC(C)C)NC(=O)OCC1CCC(=O)N1Cc1ccccc1)C(O)S(=O)(=O)O
InChi:	InChI=1S/C26H38N4O9S/c1-16(2)12-20(24(33)28-21(25(34)40(36,37)38)13-18-10-11-27-23(18)32)29-26(35)39-15-19-8-9-22(31)30(19)14-17-6-4-3-5-7-17/h3-7,16,18-21,25,34H,8-15H2,1-2H3,(H,27,32)(H,28,33)(H,29,35)(H,36,37,38)/t18-,19-,20-,21-,25-/m0/s1
Definition date:	2024-02-29
Last modified:	2024-09-27
Release date:	2024-07-10
Identifier:	(1S,2S)-2-{[N-({[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

XYC

XYC
Name:	(2~{S})-2-azanyl-3-cyclopentyl-propanoic acid
Formula:	C8 H15 N O2
SMILES:	N[CH](CC1CCCC1)C(O)=O
InChi:	InChI=1S/C8H15NO2/c9-7(8(10)11)5-6-3-1-2-4-6/h6-7H,1-5,9H2,(H,10,11)/t7-/m0/s1
Definition date:	2016-06-10
Last modified:	2024-09-27
Release date:	2017-05-31
Identifier:	(2~{S})-2-azanyl-3-cyclopentyl-propanoic acid

A1AGQ

A1AGQ
Name:	(1R,2S)-2-{[N-({[(2S)-1-{[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-yl]methyl}-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
Formula:	C27 H42 N4 O9 S
SMILES:	O=C1NCCC1CC(NC(=O)C(CC(C)C)NC(=O)OCC1CCC(=O)N1CC1CC2CC1C=C2)C(O)S(=O)(=O)O
InChi:	InChI=1S/C27H42N4O9S/c1-15(2)9-21(25(34)29-22(26(35)41(37,38)39)12-18-7-8-28-24(18)33)30-27(36)40-14-20-5-6-23(32)31(20)13-19-11-16-3-4-17(19)10-16/h3-4,15-22,26,35H,5-14H2,1-2H3,(H,28,33)(H,29,34)(H,30,36)(H,37,38,39)/t16-,17+,18+,19-,20+,21+,22+,26-/m1/s1
Definition date:	2024-02-29
Last modified:	2024-09-27
Release date:	2024-07-10
Identifier:	(1R,2S)-2-{[N-({[(2S)-1-{[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-yl]methyl}-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

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