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NQ6

NQ6
Name:	N-(pyridin-2-yl)-L-asparagine
Formula:	C9 H11 N3 O3
SMILES:	O=C(Nc1ccccn1)CC(N)C(=O)O
InChi:	InChI=1S/C9H11N3O3/c10-6(9(14)15)5-8(13)12-7-3-1-2-4-11-7/h1-4,6H,5,10H2,(H,14,15)(H,11,12,13)/t6-/m0/s1
Definition date:	2022-04-07
Last modified:	2024-09-27
Release date:	2023-08-30
Identifier:	N-(pyridin-2-yl)-L-asparagine

O5C

O5C
Name:	1-[(4S)-3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]ethan-1-one
Formula:	C18 H14 F N O2
SMILES:	Fc1ccc(cc1)C(=O)c1c(C)c(c2ccccn12)C(C)=O
InChi:	InChI=1S/C18H14FNO2/c1-11-16(12(2)21)15-5-3-4-10-20(15)17(11)18(22)13-6-8-14(19)9-7-13/h3-10H,1-2H3
Definition date:	2023-08-16
Last modified:	2024-09-27
Release date:	2023-11-08
Identifier:	1-[(4S)-3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]ethan-1-one

S7H

S7H
Name:	1-[(2~{R})-2-oxidanylpropyl]-3-[[(2~{R})-oxiran-2-yl]methyl]-5-[[(2~{S})-oxiran-2-yl]methyl]-1,3,5-triazinane-2,4,6-trione
Formula:	C12 H17 N3 O6
SMILES:	C[CH](O)CN1C(=O)N(C[CH]2CO2)C(=O)N(C[CH]3CO3)C1=O
InChi:	InChI=1S/C12H17N3O6/c1-7(16)2-13-10(17)14(3-8-5-20-8)12(19)15(11(13)18)4-9-6-21-9/h7-9,16H,2-6H2,1H3/t7-,8-,9+/m1/s1
Definition date:	2020-11-10
Last modified:	2024-09-27
Release date:	2020-12-02
Identifier:	1-[(2~{R})-2-oxidanylpropyl]-3-[[(2~{R})-oxiran-2-yl]methyl]-5-[[(2~{S})-oxiran-2-yl]methyl]-1,3,5-triazinane-2,4,6-trione

T13

T13
Name:	2,3,4,5,6-pentafluoro-N-(3-fluoro-4-methoxyphenyl)benzenesulfonamide
Formula:	C13 H7 F6 N O3 S
SMILES:	Fc1cc(ccc1OC)NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F
InChi:	InChI=1S/C13H7F6NO3S/c1-23-7-3-2-5(4-6(7)14)20-24(21,22)13-11(18)9(16)8(15)10(17)12(13)19/h2-4,20H,1H3
Definition date:	2009-05-28
Last modified:	2024-09-27
Identifier:	2,3,4,5,6-pentafluoro-N-(3-fluoro-4-methoxyphenyl)benzenesulfonamide

V0G

V0G
Name:	N-(3-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}phenyl)-4-{[4-(dimethylamino)butanoyl]amino}benzamide
Formula:	C31 H30 Cl N7 O2
SMILES:	c1c(ccc(c1)NC(=O)CCCN(C)C)C(=O)Nc2cccc(c2)Nc3nc(c(Cl)cn3)c4c5c(nc4)cccc5
InChi:	InChI=1S/C31H30ClN7O2/c1-39(2)16-6-11-28(40)35-21-14-12-20(13-15-21)30(41)36-22-7-5-8-23(17-22)37-31-34-19-26(32)29(38-31)25-18-33-27-10-4-3-9-24(25)27/h3-5,7-10,12-15,17-19,33H,6,11,16H2,1-2H3,(H,35,40)(H,36,41)(H,34,37,38)
Definition date:	2020-06-10
Last modified:	2024-09-27
Release date:	2020-09-09
Identifier:	N-(3-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}phenyl)-4-{[4-(dimethylamino)butanoyl]amino}benzamide

WP9

WP9
Name:	~{S}-[2-[3-[[(2~{R})-4-[[(2~{S})-2-azanyl-3-oxidanylidene-propoxy]-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] 2-azanylbenzenecarbothioate
Formula:	C21 H33 N4 O9 P S
SMILES:	CC(C)(CO[P](O)(=O)OC[CH](N)C=O)[CH](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1N
InChi:	InChI=1S/C21H33N4O9PS/c1-21(2,13-34-35(31,32)33-12-14(22)11-26)18(28)19(29)25-8-7-17(27)24-9-10-36-20(30)15-5-3-4-6-16(15)23/h3-6,11,14,18,28H,7-10,12-13,22-23H2,1-2H3,(H,24,27)(H,25,29)(H,31,32)/t14-,18+/m1/s1
Definition date:	2023-10-10
Last modified:	2024-09-27
Release date:	2024-06-26
Identifier:	~{S}-[2-[3-[[(2~{R})-4-[[(2~{S})-2-azanyl-3-oxidanylidene-propoxy]-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] 2-azanylbenzenecarbothioate

NQ9

NQ9
Name:	N-[[1-[4-azanyl-1-(4-chloranylphenoxy)cyclohexyl]carbonylpiperidin-4-yl]methyl]-2-chloranyl-ethanamide
Formula:	C21 H29 Cl2 N3 O3
SMILES:	N[CH]1CC[C](CC1)(Oc2ccc(Cl)cc2)C(=O)N3CC[CH](CC3)CNC(=O)CCl
InChi:	InChI=1S/C21H29Cl2N3O3/c22-13-19(27)25-14-15-7-11-26(12-8-15)20(28)21(9-5-17(24)6-10-21)29-18-3-1-16(23)2-4-18/h1-4,15,17H,5-14,24H2,(H,25,27)/t17-,21+
Definition date:	2022-08-17
Last modified:	2024-09-27
Release date:	2023-09-20
Identifier:	~{N}-[[1-[4-azanyl-1-(4-chloranylphenoxy)cyclohexyl]carbonylpiperidin-4-yl]methyl]-2-chloranyl-ethanamide

WPA

WPA
Name:	(betaR)-beta-methoxy-L-phenylalanine
Formula:	C10 H13 N O3
SMILES:	O=C(O)C(N)C(OC)c1ccccc1
InChi:	InChI=1S/C10H13NO3/c1-14-9(8(11)10(12)13)7-5-3-2-4-6-7/h2-6,8-9H,11H2,1H3,(H,12,13)/t8-,9+/m0/s1
Definition date:	2013-06-18
Last modified:	2024-09-27
Release date:	2013-09-18
Identifier:	(betaR)-beta-methoxy-L-phenylalanine

PSW

PSW
Name:	3-(SULFANYLSELANYL)-L-ALANINE
Formula:	C3 H7 N O2 S Se
SMILES:	O=C(O)C(N)C[Se]S
InChi:	InChI=1S/C3H7NO2SSe/c4-2(1-8-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1
Definition date:	2009-08-07
Last modified:	2024-09-27
Identifier:	3-(sulfanylselanyl)-L-alanine

PSX

PSX
Name:	[(2S,3R,4S)-2,4-DIHYDROXY-3-METHYLHEXYL]PHOSPHONIC ACID
Formula:	C7 H17 O5 P
SMILES:	O=P(O)(O)CC(O)C(C(O)CC)C
InChi:	InChI=1S/C7H17O5P/c1-3-6(8)5(2)7(9)4-13(10,11)12/h5-9H,3-4H2,1-2H3,(H2,10,11,12)/t5-,6+,7-/m1/s1
Definition date:	2006-06-06
Last modified:	2024-09-27
Identifier:	[(2S,3R,4S)-2,4-dihydroxy-3-methylhexyl]phosphonic acid

T16

T16
Name:	BOROLOG2
Formula:	C23 H32 B Br2 N3 O6
SMILES:	O=C(NC(B(O)O)CCC(Br)Br)C2N(C(=O)C(NC(=O)CCCC=O)Cc1ccccc1)CCC2
InChi:	InChI=1S/C23H32BBr2N3O6/c25-20(26)12-11-19(24(34)35)28-22(32)18-9-6-13-29(18)23(33)17(15-16-7-2-1-3-8-16)27-21(31)10-4-5-14-30/h1-3,7-8,14,17-20,34-35H,4-6,9-13,15H2,(H,27,31)(H,28,32)/t17-,18-,19-/m0/s1
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	N-(5-oxopentanoyl)-L-phenylalanyl-N-[(1R)-4,4-dibromo-1-(dihydroxyboranyl)butyl]-L-prolinamide

O5I

O5I
Name:	2-chloranyl-~{N}-[[1-[1-[(4-chlorophenyl)amino]cyclopentyl]carbonylpiperidin-4-yl]methyl]ethanamide
Formula:	C20 H27 Cl2 N3 O2
SMILES:	ClCC(=O)NCC1CCN(CC1)C(=O)C2(CCCC2)Nc3ccc(Cl)cc3
InChi:	InChI=1S/C20H27Cl2N3O2/c21-13-18(26)23-14-15-7-11-25(12-8-15)19(27)20(9-1-2-10-20)24-17-5-3-16(22)4-6-17/h3-6,15,24H,1-2,7-14H2,(H,23,26)
Definition date:	2022-08-30
Last modified:	2024-09-27
Release date:	2023-09-20
Identifier:	2-chloranyl-~{N}-[[1-[1-[(4-chlorophenyl)amino]cyclopentyl]carbonylpiperidin-4-yl]methyl]ethanamide

PSY

PSY
Name:	phenyl ethenesulfonate
Formula:	C8 H8 O3 S
SMILES:	O=S(=O)(Oc1ccccc1)C=C
InChi:	InChI=1S/C8H8O3S/c1-2-12(9,10)11-8-6-4-3-5-7-8/h2-7H,1H2
Definition date:	2007-12-14
Last modified:	2024-09-27
Identifier:	phenyl ethenesulfonate

NCB

NCB
Name:	N-CARBAMOYL-ALANINE
Formula:	C4 H8 N2 O3
SMILES:	O=C(O)C(NC(=O)N)C
InChi:	InChI=1S/C4H8N2O3/c1-2(3(7)8)6-4(5)9/h2H,1H3,(H,7,8)(H3,5,6,9)/t2-/m1/s1
Definition date:	1999-10-10
Last modified:	2024-09-27
Identifier:	N-carbamoyl-D-alanine

T17

T17
Name:	{[4-(1-{3-[(3aS,4R,7R,9R,10R,11R,13R,15R,15aR)-10-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-4-ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-2,6,8,14-tetraoxododecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxazol-1(4H)-yl]propyl}-1H-1,2,3-triazol-4-yl)butanoyl]amino}acetic acid
Formula:	C42 H68 N6 O13
SMILES:	O=C(O)CNC(=O)CCCc1nnn(c1)CCCN3C(=O)OC4(C(OC(=O)C(C(=O)C(C(OC2OC(C)CC(N(C)C)C2O)C(OC)(C)CC(C(=O)C(C)C34)C)C)C)CC)C
InChi:	InChI=1S/C42H68N6O13/c1-12-30-42(8)36(48(40(56)61-42)18-14-17-47-22-28(44-45-47)15-13-16-31(49)43-21-32(50)51)25(4)33(52)23(2)20-41(7,57-11)37(26(5)34(53)27(6)38(55)59-30)60-39-35(54)29(46(9)10)19-24(3)58-39/h22-27,29-30,35-37,39,54H,12-21H2,1-11H3,(H,43,49)(H,50,51)/t23-,24-,25+,26+,27-,29+,30-,35-,36-,37-,39+,41-,42-/m1/s1
Definition date:	2014-05-10
Last modified:	2024-09-27
Release date:	2014-10-01
Identifier:	{[4-(1-{3-[(3aS,4R,7R,9R,10R,11R,13R,15R,15aR)-10-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-4-ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-2,6,8,14-tetraoxododecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxazol-1(4H)-yl]propyl}-1H-1,2,3-triazol-4-yl)butanoyl]amino}acetic acid (non-preferred name)

MJ0

MJ0
Name:	(2R,3S)-3-[[(2S)-3-cyclopropyl-2-[2-oxidanylidene-3-(3-phenylpropanoylamino)pyridin-1-yl]propanoyl]amino]-N-methyl-2-oxidanyl-4-[(3S)-2-oxidanylidenepyrrolidin-3-yl]butanamide
Formula:	C29 H37 N5 O6
SMILES:	CNC(=O)[CH](O)[CH](C[CH]1CCNC1=O)NC(=O)[CH](CC2CC2)N3C=CC=C(NC(=O)CCc4ccccc4)C3=O
InChi:	InChI=1S/C29H37N5O6/c1-30-28(39)25(36)22(17-20-13-14-31-26(20)37)33-27(38)23(16-19-9-10-19)34-15-5-8-21(29(34)40)32-24(35)12-11-18-6-3-2-4-7-18/h2-8,15,19-20,22-23,25,36H,9-14,16-17H2,1H3,(H,30,39)(H,31,37)(H,32,35)(H,33,38)/t20-,22-,23-,25+/m0/s1
Synonyms:	(S)-3-((S)-3-cyclopropyl-2-(2-oxo-3-(3-phenylpropanamido)pyridin-1(2H)-yl)propanamido)-N-methyl-2-oxo-4-((S)-2-oxopyrrolidin-3-yl)butanamide
Definition date:	2022-07-27
Last modified:	2024-09-27
Release date:	2023-08-16
Identifier:	(2~{R},3~{S})-3-[[(2~{S})-3-cyclopropyl-2-[2-oxidanylidene-3-(3-phenylpropanoylamino)pyridin-1-yl]propanoyl]amino]-~{N}-methyl-2-oxidanyl-4-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butanamide

LPV

LPV
Name:	(2~{R},3~{S})-3-azanyl-~{N}-[(2~{R})-4-(4-butylphenoxy)-1-phenyl-butan-2-yl]-2-oxidanyl-butanamide
Formula:	C24 H34 N2 O3
SMILES:	CCCCc1ccc(OCC[CH](Cc2ccccc2)NC(=O)[CH](O)[CH](C)N)cc1
InChi:	InChI=1S/C24H34N2O3/c1-3-4-8-19-11-13-22(14-12-19)29-16-15-21(17-20-9-6-5-7-10-20)26-24(28)23(27)18(2)25/h5-7,9-14,18,21,23,27H,3-4,8,15-17,25H2,1-2H3,(H,26,28)/t18-,21-,23+/m0/s1
Definition date:	2022-07-07
Last modified:	2024-09-27
Release date:	2023-10-25
Identifier:	(2~{R},3~{S})-3-azanyl-~{N}-[(2~{R})-4-(4-butylphenoxy)-1-phenyl-butan-2-yl]-2-oxidanyl-butanamide

1KA

1KA
Name:	(2-hydroxyethoxy)acetaldehyde
Formula:	C4 H8 O3
SMILES:	O=CCOCCO
InChi:	InChI=1S/C4H8O3/c5-1-3-7-4-2-6/h1,6H,2-4H2
Definition date:	2012-12-25
Last modified:	2024-09-27
Release date:	2013-02-15
Identifier:	(2-hydroxyethoxy)acetaldehyde

S7N

S7N
Name:	(phenylmethyl) ~{N}-[(2~{R})-3-methyl-1-[[(2~{S})-1-[[(3~{S})-1-methylsulfanyl-4-oxidanylidene-pentan-3-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-butan-2-yl]carbamate
Formula:	C22 H33 N3 O5 S
SMILES:	CSCC[CH](NC(=O)[CH](C)NC(=O)[CH](NC(=O)OCc1ccccc1)C(C)C)C(C)=O
InChi:	InChI=1S/C22H33N3O5S/c1-14(2)19(25-22(29)30-13-17-9-7-6-8-10-17)21(28)23-15(3)20(27)24-18(16(4)26)11-12-31-5/h6-10,14-15,18-19H,11-13H2,1-5H3,(H,23,28)(H,24,27)(H,25,29)/t15-,18-,19+/m0/s1
Synonyms:	Z-VAM-FMK
Definition date:	2020-11-10
Last modified:	2024-09-27
Release date:	2021-07-28
Identifier:	(phenylmethyl) ~{N}-[(2~{R})-3-methyl-1-[[(2~{S})-1-[[(3~{S})-1-methylsulfanyl-4-oxidanylidene-pentan-3-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-butan-2-yl]carbamate

MJ1

MJ1
Name:	{(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-[(2,3-difluoro-4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid
Formula:	C15 H15 F2 N3 O5
SMILES:	C1(=NC(C(N1CC(O)=O)=O)=[C@H]c2c(c(F)c(cc2)O)F)C(C(O)C)N
InChi:	InChI=1S/C15H15F2N3O5/c1-6(21)13(18)14-19-8(15(25)20(14)5-10(23)24)4-7-2-3-9(22)12(17)11(7)16/h2-4,6,13,21-22H,5,18H2,1H3,(H,23,24)/b8-4-/t6-,13+/m1/s1
Definition date:	2019-04-02
Last modified:	2024-09-27
Release date:	2020-04-08
Identifier:	{(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-[(2,3-difluoro-4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid

1KC

1KC
Name:	(3S)-7-methylsulfanyl-3-oxidanyl-hept-4-enoic acid
Formula:	C8 H14 O3 S
SMILES:	CSCCC=C[CH](O)CC(O)=O
InChi:	InChI=1S/C8H14O3S/c1-12-5-3-2-4-7(9)6-8(10)11/h2,4,7,9H,3,5-6H2,1H3,(H,10,11)/b4-2-/t7-/m1/s1
Definition date:	2013-03-04
Last modified:	2024-09-27
Release date:	2014-03-05
Identifier:	(3S)-7-methylsulfanyl-3-oxidanyl-hept-4-enoic acid

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

NQG

NQG
Name:	5-AZANYLIDYNE-N-[(2S)-4-ETHOXY-2-HYDROXY-4-OXOBUTANOYL]-L-NORVALYL-L-ARGINYL-L-TRYPTOPHANAMIDE
Formula:	C28 H39 N9 O7
SMILES:	O=C(OCC)CC(O)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)Cc2c1ccccc1nc2)CCCNC(=[N@H])N)CCC#N
InChi:	InChI=1S/C28H39N9O7/c1-2-44-23(39)14-22(38)27(43)36-19(9-5-11-29)25(41)35-20(10-6-12-33-28(31)32)26(42)37-21(24(30)40)13-16-15-34-18-8-4-3-7-17(16)18/h3-4,7-8,15,19-22,34,38H,2,5-6,9-10,12-14H2,1H3,(H2,30,40)(H,35,41)(H,36,43)(H,37,42)(H4,31,32,33)/t19-,20-,21-,22-/m0/s1
Definition date:	2006-11-09
Last modified:	2024-09-27
Identifier:	5-azanylidyne-N-[(2S)-4-ethoxy-2-hydroxy-4-oxobutanoyl]-L-norvalyl-L-arginyl-L-tryptophanamide

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

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

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