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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

REV

REV
Name:	2,3-dimethoxy-5-[(1S)-1-phenylpropyl]benzene-1,4-diol
Formula:	C17 H20 O4
SMILES:	O(c1c(O)c(cc(O)c1OC)C(c2ccccc2)CC)C
InChi:	InChI=1S/C17H20O4/c1-4-12(11-8-6-5-7-9-11)13-10-14(18)16(20-2)17(21-3)15(13)19/h5-10,12,18-19H,4H2,1-3H3/t12-/m0/s1
Definition date:	2014-04-25
Last modified:	2024-09-27
Release date:	2014-10-15
Identifier:	2,3-dimethoxy-5-[(1S)-1-phenylpropyl]benzene-1,4-diol

ZQB

ZQB
Name:	Pomotrelvir bound form
Formula:	C23 H28 Cl N5 O3
SMILES:	Clc1cccc2cc([NH]c21)C(=O)NC(CC1CC1)C(=O)NC(CC1CCCNC1=O)C=N
InChi:	InChI=1S/C23H28ClN5O3/c24-17-5-1-3-14-11-19(28-20(14)17)23(32)29-18(9-13-6-7-13)22(31)27-16(12-25)10-15-4-2-8-26-21(15)30/h1,3,5,11-13,15-16,18,25,28H,2,4,6-10H2,(H,26,30)(H,27,31)(H,29,32)/b25-12-/t15-,16-,18-/m0/s1
Definition date:	2023-06-30
Last modified:	2024-09-27
Release date:	2023-08-09
Identifier:	7-chloro-N-[(2S)-3-cyclopropyl-1-({(1Z,2S)-1-imino-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]-1H-indole-2-carboxamide

NQI

NQI
Name:	N~2~-[(2S)-2-{[(2R)-4-ETHOXY-2-HYDROXY-4-OXOBUTANOYL]AMINO}PENT-4-ENOYL]-L-ARGINYL-L-TRYPTOPHANAMIDE
Formula:	C28 H40 N8 O7
SMILES:	O=C(OCC)CC(O)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)Cc2c1ccccc1nc2)CCCNC(=[N@H])N)CC=C
InChi:	InChI=1S/C28H40N8O7/c1-3-8-19(35-27(42)22(37)14-23(38)43-4-2)25(40)34-20(11-7-12-32-28(30)31)26(41)36-21(24(29)39)13-16-15-33-18-10-6-5-9-17(16)18/h3,5-6,9-10,15,19-22,33,37H,1,4,7-8,11-14H2,2H3,(H2,29,39)(H,34,40)(H,35,42)(H,36,41)(H4,30,31,32)/t19-,20-,21-,22+/m0/s1
Definition date:	2006-11-09
Last modified:	2024-09-27
Identifier:	N~2~-[(2S)-2-{[(2R)-4-ethoxy-2-hydroxy-4-oxobutanoyl]amino}pent-4-enoyl]-L-arginyl-L-tryptophanamide

A1ADP

A1ADP
Name:	(2R,4R)-2-[(1R)-1-{[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino}-2-oxoethyl]-5-methylidene-1,3-thiazinane-4-carboxylic acid
Formula:	C23 H27 N5 O8 S
SMILES:	OC(=O)C1NC(SCC1=C)C(C=O)NC(=O)C(NC(=O)N1CCN(CC)C(=O)C1=O)c1ccc(O)cc1
InChi:	InChI=1S/C23H27N5O8S/c1-3-27-8-9-28(21(33)20(27)32)23(36)26-17(13-4-6-14(30)7-5-13)18(31)24-15(10-29)19-25-16(22(34)35)12(2)11-37-19/h4-7,10,15-17,19,25,30H,2-3,8-9,11H2,1H3,(H,24,31)(H,26,36)(H,34,35)/t15-,16-,17-,19-/m1/s1
Definition date:	2024-01-24
Last modified:	2024-09-27
Release date:	2024-03-20
Identifier:	(2R,4R)-2-[(1R)-1-{[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino}-2-oxoethyl]-5-methylidene-1,3-thiazinane-4-carboxylic acid

V0T

V0T
Name:	1-[4-(hydroxymethyl)phenyl]sulfonylpiperidin-4-ol
Formula:	C12 H17 N O4 S
SMILES:	OCc1ccc(cc1)[S](=O)(=O)N2CCC(O)CC2
InChi:	InChI=1S/C12H17NO4S/c14-9-10-1-3-12(4-2-10)18(16,17)13-7-5-11(15)6-8-13/h1-4,11,14-15H,5-9H2
Definition date:	2021-04-01
Last modified:	2024-09-27
Release date:	2021-06-09
Identifier:	1-[4-(hydroxymethyl)phenyl]sulfonylpiperidin-4-ol

NQL

NQL
Name:	2-chloranyl-N-[[1-(4-phenylazanylpiperidin-4-yl)carbonylpiperidin-4-yl]methyl]ethanamide
Formula:	C20 H29 Cl N4 O2
SMILES:	ClCC(=O)NCC1CCN(CC1)C(=O)C2(CCNCC2)Nc3ccccc3
InChi:	InChI=1S/C20H29ClN4O2/c21-14-18(26)23-15-16-6-12-25(13-7-16)19(27)20(8-10-22-11-9-20)24-17-4-2-1-3-5-17/h1-5,16,22,24H,6-15H2,(H,23,26)
Definition date:	2022-08-17
Last modified:	2024-09-27
Release date:	2023-09-20
Identifier:	2-chloranyl-~{N}-[[1-(4-phenylazanylpiperidin-4-yl)carbonylpiperidin-4-yl]methyl]ethanamide

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

XXN

XXN
Name:	(3S)-4,7-dichloro-3-hydroxy-1,3-dihydro-2H-indol-2-one
Formula:	C8 H5 Cl2 N O2
SMILES:	Clc1ccc(Cl)c2c1NC(=O)C2O
InChi:	InChI=1S/C8H5Cl2NO2/c9-3-1-2-4(10)6-5(3)7(12)8(13)11-6/h1-2,7,12H,(H,11,13)/t7-/m0/s1
Definition date:	2023-11-14
Last modified:	2024-09-27
Release date:	2024-02-14
Identifier:	(3S)-4,7-dichloro-3-hydroxy-1,3-dihydro-2H-indol-2-one

R1A

R1A
Name:	3-{[(2,2,5,5-TETRAMETHYL-1-OXO-2,5-DIHYDRO-1H-PYRROLIUM-3-YL)METHYL]DISULFANYL}-D-ALANINE
Formula:	C12 H21 N2 O3 S2
SMILES:	O=C(O)C(N)CSSCC1=CC([N+](=O)C1(C)C)(C)C
InChi:	InChI=1S/C12H20N2O3S2/c1-11(2)5-8(12(3,4)14(11)17)6-18-19-7-9(13)10(15)16/h5,9H,6-7,13H2,1-4H3/p+1/t9-/m0/s1
Synonyms:	S-(THIOMETHYL-3-[2,2,5,5-TETRAMETHYL PYRROLINE-1-OXYL]) CYSTEINE
Definition date:	2005-06-03
Last modified:	2024-09-27
Identifier:	3-{[(2,2,5,5-tetramethyl-1-oxo-2,5-dihydro-1H-pyrrolium-3-yl)methyl]disulfanyl}-L-alanine

T1O

T1O
Name:	5-[(3aS,4R,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-N-(2-oxopropyl)pentanamide
Formula:	C13 H21 N3 O3 S
SMILES:	O=C2NC1C(SCC1N2)CCCCC(=O)NCC(=O)C
InChi:	InChI=1S/C13H21N3O3S/c1-8(17)6-14-11(18)5-3-2-4-10-12-9(7-20-10)15-13(19)16-12/h9-10,12H,2-7H2,1H3,(H,14,18)(H2,15,16,19)/t9-,10+,12-/m0/s1
Definition date:	2017-07-08
Last modified:	2024-09-27
Release date:	2018-07-11
Identifier:	5-[(3aS,4R,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-N-(2-oxopropyl)pentanamide

REZ

REZ
Name:	(2R)-2-AMINO-7-{[(1R)-1-CARBOXYETHYL]AMINO}-7-OXOHEPTANOIC ACID
Formula:	C10 H18 N2 O5
SMILES:	O=C(O)C(NC(=O)CCCCC(N)C(=O)O)C
InChi:	InChI=1S/C10H18N2O5/c1-6(9(14)15)12-8(13)5-3-2-4-7(11)10(16)17/h6-7H,2-5,11H2,1H3,(H,12,13)(H,14,15)(H,16,17)/t6-,7-/m1/s1
Definition date:	2006-11-15
Last modified:	2024-09-27
Identifier:	(2R)-2-amino-7-{[(1R)-1-carboxyethyl]amino}-7-oxoheptanoic acid

YAZ

YAZ
Name:	(2E)-3-(3-chloro-4-hydroxyphenyl)prop-2-enoic acid
Formula:	C9 H7 Cl O3
SMILES:	C(=O)(O)C=Cc1cc(Cl)c(cc1)O
InChi:	InChI=1S/C9H7ClO3/c10-7-5-6(1-3-8(7)11)2-4-9(12)13/h1-5,11H,(H,12,13)/b4-2+
Definition date:	2018-09-19
Last modified:	2024-09-27
Release date:	2019-05-29
Identifier:	(2E)-3-(3-chloro-4-hydroxyphenyl)prop-2-enoic acid

O6C

O6C
Name:	1-[2-(4-chloranylphenoxy)-2-methyl-propanoyl]-~{N}-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]piperidine-4-carboxamide
Formula:	C22 H34 Cl N3 O3 S2
SMILES:	CN(C)CCSSCCNC(=O)C1CCN(CC1)C(=O)C(C)(C)Oc2ccc(Cl)cc2
InChi:	InChI=1S/C22H34ClN3O3S2/c1-22(2,29-19-7-5-18(23)6-8-19)21(28)26-12-9-17(10-13-26)20(27)24-11-15-30-31-16-14-25(3)4/h5-8,17H,9-16H2,1-4H3,(H,24,27)
Definition date:	2022-08-30
Last modified:	2024-09-27
Release date:	2023-04-26
Identifier:	1-[2-(4-chloranylphenoxy)-2-methyl-propanoyl]-~{N}-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]piperidine-4-carboxamide

R1B

R1B
Name:	S-[(1-oxyl-2,2,4,5,5-pentamethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl] methanesulfonothioate
Formula:	C11 H20 N O3 S2
SMILES:	ON1C(C(=C(CSS(=O)(=O)C)C1(C)C)C)(C)C
InChi:	InChI=1S/C11H21NO3S2/c1-8-9(7-16-17(6,14)15)11(4,5)12(13)10(8,2)3/h13H,7H2,1-6H3
Definition date:	2005-06-09
Last modified:	2024-09-27
Identifier:	S-[(1-hydroxy-2,2,4,5,5-pentamethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl] methanesulfonothioate

UN1

UN1
Name:	2-AMINOHEXANEDIOIC ACID
Formula:	C6 H11 N O4
SMILES:	O=C(O)CCCC(N)C(=O)O
InChi:	InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m0/s1
Definition date:	2002-06-19
Last modified:	2024-09-27
Identifier:	(2S)-2-aminohexanedioic acid

QN4

QN4
Name:	2-(5-chloro-6-oxopyridazin-1(6H)-yl)-N-(4-methyl-3-sulfamoylphenyl)acetamide
Formula:	C13 H13 Cl N4 O4 S
SMILES:	C=2C=NN(CC(Nc1ccc(c(c1)S(N)(=O)=O)C)=O)C(C=2Cl)=O
InChi:	InChI=1S/C13H13ClN4O4S/c1-8-2-3-9(6-11(8)23(15,21)22)17-12(19)7-18-13(20)10(14)4-5-16-18/h2-6H,7H2,1H3,(H,17,19)(H2,15,21,22)
Definition date:	2019-11-22
Last modified:	2024-09-27
Release date:	2020-11-25
Identifier:	2-(5-chloro-6-oxopyridazin-1(6H)-yl)-N-(4-methyl-3-sulfamoylphenyl)acetamide

X5H

X5H
Name:	(~{E})-6-(2-hydroxy-2-oxoethylamino)hex-4-enoic acid
Formula:	C8 H13 N O4
SMILES:	OC(=O)CCC=CCNCC(O)=O
InChi:	InChI=1S/C8H13NO4/c10-7(11)4-2-1-3-5-9-6-8(12)13/h1,3,9H,2,4-6H2,(H,10,11)(H,12,13)/b3-1+
Definition date:	2023-05-31
Last modified:	2024-09-27
Release date:	2023-06-07
Identifier:	(~{E})-6-(2-hydroxy-2-oxoethylamino)hex-4-enoic acid

UN2

UN2
Name:	2-AMINO-4,4-DIHYDROXYBUTANOIC ACID
Formula:	C4 H9 N O4
SMILES:	O=C(O)C(N)CC(O)O
InChi:	InChI=1S/C4H9NO4/c5-2(4(8)9)1-3(6)7/h2-3,6-7H,1,5H2,(H,8,9)/t2-/m0/s1
Definition date:	2002-06-19
Last modified:	2024-09-27
Identifier:	4-hydroxy-L-homoserine

V0W

V0W
Name:	1-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
Formula:	C13 H20 N2 O2 S
SMILES:	CN1CCCN(CC1)[S](=O)(=O)c2ccc(C)cc2
InChi:	InChI=1S/C13H20N2O2S/c1-12-4-6-13(7-5-12)18(16,17)15-9-3-8-14(2)10-11-15/h4-7H,3,8-11H2,1-2H3
Definition date:	2021-04-01
Last modified:	2024-09-27
Release date:	2021-06-09
Identifier:	1-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane

LBV

LBV
Name:	3-[2-[(Z)-[3-(2-carboxyethyl)-5-[(Z)-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-pyrrol-1-ium -2-ylidene]methyl]-5-[(Z)-[(3E)-3-ethylidene-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-3- yl]propanoic acid
Formula:	C33 H37 N4 O6
SMILES:	CC=C1[CH](C)C(=O)NC1=Cc2[nH]c(C=C3[NH+]=C(C=C4NC(=O)C(=C4C)C=C)C(=C3CCC(O)=O)C)c(CCC(O)=O)c2C
InChi:	InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,19,35H,2,9-12H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p+1/b20-7+,26-13-,27-14-,28-15-/t19-/m0/s1
Synonyms:	2(R),3(E)- PHYTOCHROMOBILIN
Definition date:	2006-12-22
Last modified:	2024-09-27
Identifier:	3-[2-[(Z)-[3-(2-carboxyethyl)-5-[(Z)-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-pyrrol-1-ium-2-ylidene]methyl]-5-[(Z)-[(3E)-3-ethylidene-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid

O6E

O6E
Name:	3-[5-[[(3~{R},4~{R})-3-ethyl-4-methyl-5-oxidanylidene-3,4-dihydropyrrol-2-yl]methyl]-2-[[5-[(4-ethyl-3-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1~{H}-pyrrol-2-yl]methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid
Formula:	C33 H38 N4 O6
SMILES:	CC[CH]1[CH](C)C(=O)NC1=Cc2[nH]c(C=C3N=C(C=C4NC(=O)C(=C4C)C=C)C(=C3CCC(O)=O)C)c(CCC(O)=O)c2C
InChi:	InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h8,13-15,19-20,35H,2,7,9-12H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-,28-15-/t19-,20-/m1/s1
Definition date:	2020-02-13
Last modified:	2024-09-27
Release date:	2020-05-06
Identifier:	3-[2-[(~{Z})-[5-[(~{Z})-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-pyrrol-2-ylidene]methyl]-5-[(~{Z})-[(3~{R},4~{R})-3-ethyl-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid

LBW

LBW
Name:	3-[2-[(Z)-[5-[(Z)-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-pyrrol-1-ium-2-ylidene]methyl]-5-[(Z)-[(3E,4R)-3-ethylidene-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
Formula:	C33 H37 N4 O6
SMILES:	CC=C1[CH](C)C(=O)NC1=Cc2[nH]c(C=C3[NH+]=C(C=C4NC(=O)C(=C4C)C=C)C(=C3CCC(O)=O)C)c(CCC(O)=O)c2C
InChi:	InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,19,35H,2,9-12H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p+1/b20-7+,26-13-,27-14-,28-15-/t19-/m1/s1
Definition date:	2011-12-31
Last modified:	2024-09-27
Identifier:	3-[2-[(Z)-[5-[(Z)-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-pyrrol-1-ium-2-ylidene]methyl]-5-[(Z)-[(3E,4R)-3-ethylidene-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid

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

LBX

LBX
Name:	(E)-5-hydroxy-3-oxo-N-(3-oxopropylidene)-L-norvaline
Formula:	C8 H11 N O5
SMILES:	O=C(CCO)C(N=CCC=O)C(=O)O
InChi:	InChI=1S/C8H11NO5/c10-4-1-3-9-7(8(13)14)6(12)2-5-11/h3-4,7,11H,1-2,5H2,(H,13,14)/b9-3+/t7-/m0/s1
Definition date:	2022-03-01
Last modified:	2024-09-27
Release date:	2022-05-25
Identifier:	(E)-5-hydroxy-3-oxo-N-(3-oxopropylidene)-L-norvaline

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