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Q2K

Q2K
Name:	2-[2-(3-methylsulfanylpropanimidoyl)-4,5-bis(oxidanylidene)imidazol-1-yl]ethanoic acid
Formula:	C9 H11 N3 O4 S
SMILES:	CSCCC(=N)C1=NC(=O)C(=O)N1CC(O)=O
InChi:	InChI=1S/C9H11N3O4S/c1-17-3-2-5(10)7-11-8(15)9(16)12(7)4-6(13)14/h10H,2-4H2,1H3,(H,13,14)/b10-5-
Synonyms:	CHROMOPHORE (MET-TYR-GLY)
Definition date:	2022-10-11
Last modified:	2024-09-27
Release date:	2023-02-15
Identifier:	2-[2-(3-methylsulfanylpropanimidoyl)-4,5-bis(oxidanylidene)imidazol-1-yl]ethanoic acid

LK5

LK5
Name:	(1S,4R,7AR)-4-BUTOXY-1-[(1R)-1-FORMYLPROPYL]-2,4,5,6,7,7A-HEXAHYDRO-1H-ISOINDOLE-3-CARBOXYLIC ACID
Formula:	C17 H27 N O4
SMILES:	O=CC(C2NC(=C1C(OCCCC)CCCC12)C(=O)O)CC
InChi:	InChI=1S/C17H27NO4/c1-3-5-9-22-13-8-6-7-12-14(13)16(17(20)21)18-15(12)11(4-2)10-19/h10-13,15,18H,3-9H2,1-2H3,(H,20,21)/t11-,12+,13+,15+/m0/s1
Definition date:	2007-06-15
Last modified:	2024-09-27
Identifier:	(1S,4R,7aR)-4-butoxy-1-[(1R)-1-formylpropyl]-2,4,5,6,7,7a-hexahydro-1H-isoindole-3-carboxylic acid

UV2

UV2
Name:	(1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[(N-{[2-(phenylsulfanyl)ethoxy]carbonyl}-L-leucyl)amino]propane-1-sulfonic acid
Formula:	C22 H33 N3 O8 S2
SMILES:	CC(C)CC(NC(=O)OCCSc1ccccc1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
InChi:	InChI=1S/C22H33N3O8S2/c1-14(2)12-17(25-22(29)33-10-11-34-16-6-4-3-5-7-16)20(27)24-18(21(28)35(30,31)32)13-15-8-9-23-19(15)26/h3-7,14-15,17-18,21,28H,8-13H2,1-2H3,(H,23,26)(H,24,27)(H,25,29)(H,30,31,32)/t15-,17-,18-,21+/m0/s1
Definition date:	2022-08-26
Last modified:	2024-09-27
Release date:	2022-09-07
Identifier:	(1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[(N-{[2-(phenylsulfanyl)ethoxy]carbonyl}-L-leucyl)amino]propane-1-sulfonic acid

QVR

QVR
Name:	(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[(~{E})-prop-1-enyl]oxolane-3,4-diol
Formula:	C12 H15 N5 O3
SMILES:	CC=C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
InChi:	InChI=1S/C12H15N5O3/c1-2-3-6-8(18)9(19)12(20-6)17-5-16-7-10(13)14-4-15-11(7)17/h2-6,8-9,12,18-19H,1H3,(H2,13,14,15)/b3-2+/t6-,8-,9-,12-/m1/s1
Definition date:	2016-12-22
Last modified:	2024-09-27
Release date:	2017-03-22
Identifier:	(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[(~{E})-prop-1-enyl]oxolane-3,4-diol

LK7

LK7
Name:	(1R,4S,7AS)-1-(1-FORMYLPROP-1-EN-1-YL)-4-METHOXY-2,4,5,6,7,7A-HEXAHYDRO-1H-ISOINDOLE-3-CARBOXYLIC ACID
Formula:	C14 H19 N O4
SMILES:	O=C/C(=C/C)C1NC(=C2C1CCCC2OC)C(=O)O
InChi:	InChI=1S/C14H19NO4/c1-3-8(7-16)12-9-5-4-6-10(19-2)11(9)13(15-12)14(17)18/h3,7,9-10,12,15H,4-6H2,1-2H3,(H,17,18)/b8-3-/t9-,10-,12-/m0/s1
Definition date:	2007-06-15
Last modified:	2024-09-27
Identifier:	(1R,4S,7aS)-1-[(1E)-1-formylprop-1-en-1-yl]-4-methoxy-2,4,5,6,7,7a-hexahydro-1H-isoindole-3-carboxylic acid

QVS

QVS
Name:	8-azanyl-4-oxidanyl-quinoline-2-carboxylic acid
Formula:	C10 H8 N2 O3
SMILES:	Nc1cccc2c(O)cc(nc12)C(O)=O
InChi:	InChI=1S/C10H8N2O3/c11-6-3-1-2-5-8(13)4-7(10(14)15)12-9(5)6/h1-4H,11H2,(H,12,13)(H,14,15)
Definition date:	2016-05-24
Last modified:	2024-09-27
Release date:	2017-03-01
Identifier:	8-azanyl-4-oxidanyl-quinoline-2-carboxylic acid

N7W

N7W
Name:	~{N}-[5-[4-[[3-chloranyl-4-(pyridin-2-ylmethoxy)phenyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]-2-[2-(dimethylamino)ethoxy]phenyl]propanamide
Formula:	C31 H32 Cl N7 O3
SMILES:	CCC(=O)Nc1cc(ccc1OCCN(C)C)c2c[nH]c3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23
InChi:	InChI=1S/C31H32ClN7O3/c1-4-28(40)38-25-15-20(8-10-27(25)41-14-13-39(2)3)23-17-34-30-29(23)31(36-19-35-30)37-21-9-11-26(24(32)16-21)42-18-22-7-5-6-12-33-22/h5-12,15-17,19H,4,13-14,18H2,1-3H3,(H,38,40)(H2,34,35,36,37)
Definition date:	2019-11-14
Last modified:	2024-09-27
Release date:	2020-09-30
Identifier:	~{N}-[5-[4-[[3-chloranyl-4-(pyridin-2-ylmethoxy)phenyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]-2-[2-(dimethylamino)ethoxy]phenyl]propanamide

TQ8

TQ8
Name:	N-[(2S)-4-chloro-3-oxo-1-phenyl-butan-2-yl]-4-methyl-benzenesulfonamide
Formula:	C17 H18 Cl N O3 S
SMILES:	Cc1ccc(cc1)[S](=O)(=O)N[CH](Cc2ccccc2)C(=O)CCl
InChi:	InChI=1S/C17H18ClNO3S/c1-13-7-9-15(10-8-13)23(21,22)19-16(17(20)12-18)11-14-5-3-2-4-6-14/h2-10,16,19H,11-12H2,1H3/t16-/m0/s1
Synonyms:	CAS329306
Definition date:	2010-11-17
Last modified:	2024-09-27
Identifier:	N-[(2S)-4-chloro-3-oxo-1-phenyl-butan-2-yl]-4-methyl-benzenesulfonamide

PAC

PAC
Name:	2-PHENYLACETIC ACID
Formula:	C8 H8 O2
SMILES:	O=C(O)Cc1ccccc1
InChi:	InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	phenylacetic acid

L5P

L5P
Name:	(2S)-2-azanyl-6-[[(3R,4R)-3,4-bis(oxidanyl)-2-oxidanylidene-5-phosphonooxy-pentyl]amino]hexanoic acid
Formula:	C11 H23 N2 O9 P
SMILES:	NC(C(O)=O)CCCCNCC(=O)C(O)C(COP(O)(O)=O)O
InChi:	InChI=1S/C11H23N2O9P/c12-7(11(17)18)3-1-2-4-13-5-8(14)10(16)9(15)6-22-23(19,20)21/h7,9-10,13,15-16H,1-6,12H2,(H,17,18)(H2,19,20,21)/t7-,9+,10-/m0/s1
Definition date:	2014-11-17
Last modified:	2024-09-27
Release date:	2015-01-14
Identifier:	(2S)-2-amino-6-{[(3R,4R)-3,4-dihydroxy-2-oxo-5-(phosphonooxy)pentyl]amino}hexanoic acid (non-preferred name)

TQ9

TQ9
Name:	5-CHLORO-4-OXOPENTANOIC ACID
Formula:	C5 H7 Cl O3
SMILES:	OC(=O)CCC(=O)CCl
InChi:	InChI=1S/C5H7ClO3/c6-3-4(7)1-2-5(8)9/h1-3H2,(H,8,9)
Definition date:	2010-11-17
Last modified:	2024-09-27
Identifier:	5-chloro-4-oxo-pentanoic acid

TC3

TC3
Name:	ETHYL HYDROGEN METHYLAMIDOPHOSPHATE
Formula:	C3 H10 N O3 P
SMILES:	O=P(O)(OCC)NC
InChi:	InChI=1S/C3H10NO3P/c1-3-7-8(5,6)4-2/h3H2,1-2H3,(H2,4,5,6)
Definition date:	2009-05-11
Last modified:	2024-09-27
Identifier:	ethyl hydrogen methylamidophosphate

RNX

RNX
Name:	1-(4-{[2-(4-{(4P)-4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl}piperazin-1-yl)-2-oxoethoxy]methyl}piperidin-1-yl)prop-2-en-1-one
Formula:	C28 H38 F2 N10 O4
SMILES:	C=CC(=O)N1CCC(CC1)COCC(=O)N1CCN(CC1)c1nc(nc(n1)c1cnc(N)nc1C(F)F)N1CCOCC1C
InChi:	InChI=1S/C28H38F2N10O4/c1-3-21(41)37-6-4-19(5-7-37)16-44-17-22(42)38-8-10-39(11-9-38)27-34-25(20-14-32-26(31)33-23(20)24(29)30)35-28(36-27)40-12-13-43-15-18(40)2/h3,14,18-19,24H,1,4-13,15-17H2,2H3,(H2,31,32,33)/t18-/m0/s1
Definition date:	2023-08-22
Last modified:	2024-09-27
Release date:	2024-08-28
Identifier:	1-(4-{[2-(4-{(4P)-4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl}piperazin-1-yl)-2-oxoethoxy]methyl}piperidin-1-yl)prop-2-en-1-one

TC4

TC4
Name:	BUTYL-PHOSPHINIC ACID 2,3-BIS-BUTYLCARBAMOYLOXY-PROPYL ESTER GROUP
Formula:	C17 H35 N2 O6 P
SMILES:	O=P(OCC(OC(=O)NCCCC)COC(=O)NCCCC)CCCC
InChi:	InChI=1S/C17H35N2O6P/c1-4-7-10-18-16(20)23-13-15(14-24-26(22)12-9-6-3)25-17(21)19-11-8-5-2/h15,26H,4-14H2,1-3H3,(H,18,20)(H,19,21)/t15-/m1/s1
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	(2R)-2,3-bis[(butylcarbamoyl)oxy]propyl (S)-butylphosphinate

TC5

TC5
Name:	ETHYL HYDROGEN PROPYLAMIDOPHOSPHATE
Formula:	C5 H14 N O3 P
SMILES:	O=P(O)(OCC)NCCC
InChi:	InChI=1S/C5H14NO3P/c1-3-5-6-10(7,8)9-4-2/h3-5H2,1-2H3,(H2,6,7,8)
Definition date:	2009-05-12
Last modified:	2024-09-27
Identifier:	ethyl hydrogen propylamidophosphate

OUD

OUD
Name:	(3~{S})-3-azanyl-4-(carboxyamino)butanoic acid
Formula:	C5 H10 N2 O4
SMILES:	N[CH](CNC(O)=O)CC(O)=O
InChi:	InChI=1S/C5H10N2O4/c6-3(1-4(8)9)2-7-5(10)11/h3,7H,1-2,6H2,(H,8,9)(H,10,11)/t3-/m0/s1
Definition date:	2017-02-10
Last modified:	2024-09-27
Release date:	2017-04-12
Identifier:	(3~{S})-3-azanyl-4-(carboxyamino)butanoic acid

MTN

MTN
Name:	S-[(1-oxyl-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl] methanesulfonothioate
Formula:	C10 H18 N O3 S2
SMILES:	ON1C(C=C(CSS(=O)(=O)C)C1(C)C)(C)C
InChi:	InChI=1S/C10H19NO3S2/c1-9(2)6-8(7-15-16(5,13)14)10(3,4)11(9)12/h6,12H,7H2,1-5H3
Synonyms:	MTSL
Definition date:	2003-12-10
Last modified:	2024-09-27
Identifier:	S-[(1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl] methanesulfonothioate

N80

N80
Name:	1-ethenyl-L-proline
Formula:	C7 H11 N O2
SMILES:	O=C(O)C1N(C=C)CCC1
InChi:	InChI=1S/C7H11NO2/c1-2-8-5-3-4-6(8)7(9)10/h2,6H,1,3-5H2,(H,9,10)/t6-/m0/s1
Definition date:	2014-11-25
Last modified:	2024-09-27
Release date:	2015-03-11
Identifier:	1-ethenyl-L-proline

OUE

OUE
Name:	(4~{S})-4-azanyl-5-(carboxyamino)pentanoic acid
Formula:	C6 H12 N2 O4
SMILES:	N[CH](CCC(O)=O)CNC(O)=O
InChi:	InChI=1S/C6H12N2O4/c7-4(1-2-5(9)10)3-8-6(11)12/h4,8H,1-3,7H2,(H,9,10)(H,11,12)/t4-/m0/s1
Definition date:	2017-02-10
Last modified:	2024-09-27
Release date:	2017-04-12
Identifier:	(4~{S})-4-azanyl-5-(carboxyamino)pentanoic acid

LKE

LKE
Name:	2-[(4~{Z})-2-(aminomethyl)-4-[(4-azidophenyl)methylidene]-5-oxidanylidene-imidazol-1-yl]ethanoic acid
Formula:	C13 H12 N6 O3
SMILES:	NCC1=NC(=Cc2ccc(cc2)N=[N+]=[N-])C(=O)N1CC(O)=O
InChi:	InChI=1S/C13H12N6O3/c14-6-11-16-10(13(22)19(11)7-12(20)21)5-8-1-3-9(4-2-8)17-18-15/h1-5H,6-7,14H2,(H,20,21)/b10-5-
Definition date:	2019-08-21
Last modified:	2024-09-27
Release date:	2021-02-17
Identifier:	2-[(4~{Z})-2-(aminomethyl)-4-[(4-azidophenyl)methylidene]-5-oxidanylidene-imidazol-1-yl]ethanoic acid

N82

N82
Name:	~{N}-[5-[4-[[4-[[1,3-bis(oxidanylidene)isoindol-2-yl]methyl]phenyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]-2-[2-(dimethylamino)ethoxy]phenyl]propanamide
Formula:	C34 H33 N7 O4
SMILES:	CCC(=O)Nc1cc(ccc1OCCN(C)C)c2c[nH]c3ncnc(Nc4ccc(CN5C(=O)c6ccccc6C5=O)cc4)c23
InChi:	InChI=1S/C34H33N7O4/c1-4-29(42)39-27-17-22(11-14-28(27)45-16-15-40(2)3)26-18-35-31-30(26)32(37-20-36-31)38-23-12-9-21(10-13-23)19-41-33(43)24-7-5-6-8-25(24)34(41)44/h5-14,17-18,20H,4,15-16,19H2,1-3H3,(H,39,42)(H2,35,36,37,38)
Definition date:	2019-11-14
Last modified:	2024-09-27
Release date:	2020-09-30
Identifier:	~{N}-[5-[4-[[4-[[1,3-bis(oxidanylidene)isoindol-2-yl]methyl]phenyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]-2-[2-(dimethylamino)ethoxy]phenyl]propanamide

Q2X

Q2X
Name:	4-chloranyl-~{N}3-phenyl-~{N}1-(phenylmethyl)benzene-1,3-dicarboxamide
Formula:	C21 H17 Cl N2 O2
SMILES:	Clc1ccc(cc1C(=O)Nc2ccccc2)C(=O)NCc3ccccc3
InChi:	InChI=1S/C21H17ClN2O2/c22-19-12-11-16(20(25)23-14-15-7-3-1-4-8-15)13-18(19)21(26)24-17-9-5-2-6-10-17/h1-13H,14H2,(H,23,25)(H,24,26)
Definition date:	2022-10-12
Last modified:	2024-09-27
Release date:	2022-12-28
Identifier:	4-chloranyl-~{N}3-phenyl-~{N}1-(phenylmethyl)benzene-1,3-dicarboxamide

UVB

UVB
Name:	4-[(3~{S})-3-oxidanylpiperidin-1-yl]sulfonylbenzaldehyde
Formula:	C12 H15 N O4 S
SMILES:	O[CH]1CCCN(C1)[S](=O)(=O)c2ccc(C=O)cc2
InChi:	InChI=1S/C12H15NO4S/c14-9-10-3-5-12(6-4-10)18(16,17)13-7-1-2-11(15)8-13/h3-6,9,11,15H,1-2,7-8H2/t11-/m0/s1
Definition date:	2021-03-23
Last modified:	2024-09-27
Release date:	2021-06-09
Identifier:	4-[(3~{S})-3-oxidanylpiperidin-1-yl]sulfonylbenzaldehyde

1KR

1KR
Name:	benzyl [(2S)-1-({(2R)-1-[(1S,2S)-2-{[(2R,3S,4S)-3-formyl-2-hydroxy-4-methylhexanoyl]amino}cyclopropyl]-4-phenylbutan-2-yl}amino)-1-oxopropan-2-yl]carbamate
Formula:	C32 H43 N3 O6
SMILES:	O=C(NC3CC3CC(NC(=O)C(NC(=O)OCc1ccccc1)C)CCc2ccccc2)C(O)C(C=O)C(C)CC
InChi:	InChI=1S/C32H43N3O6/c1-4-21(2)27(19-36)29(37)31(39)35-28-18-25(28)17-26(16-15-23-11-7-5-8-12-23)34-30(38)22(3)33-32(40)41-20-24-13-9-6-10-14-24/h5-14,19,21-22,25-29,37H,4,15-18,20H2,1-3H3,(H,33,40)(H,34,38)(H,35,39)/t21-,22-,25+,26+,27-,28-,29+/m0/s1
Definition date:	2013-03-12
Last modified:	2024-09-27
Release date:	2013-04-17
Identifier:	benzyl [(2S)-1-({(2R)-1-[(1S,2S)-2-{[(2R,3S,4S)-3-formyl-2-hydroxy-4-methylhexanoyl]amino}cyclopropyl]-4-phenylbutan-2-yl}amino)-1-oxopropan-2-yl]carbamate

Q2Y

Q2Y
Name:	4-OXO-3-[2-(5-{[4-(QUINOXALIN-2-YLAMINO)-BENZOYLAMINO]-METHYL}-THIOPHEN-2-YL)-ACETYLAMINO]-PENTANOIC ACID
Formula:	C27 H25 N5 O5 S
SMILES:	O=C(NC(C(=O)C)CC(=O)O)Cc1sc(cc1)CNC(=O)c4ccc(Nc2nc3c(nc2)cccc3)cc4
InChi:	InChI=1S/C27H25N5O5S/c1-16(33)23(13-26(35)36)32-25(34)12-19-10-11-20(38-19)14-29-27(37)17-6-8-18(9-7-17)30-24-15-28-21-4-2-3-5-22(21)31-24/h2-11,15,23H,12-14H2,1H3,(H,29,37)(H,30,31)(H,32,34)(H,35,36)/t23-/m0/s1
Definition date:	2004-01-09
Last modified:	2024-09-27
Identifier:	(3S)-4-oxo-3-[({5-[({[4-(quinoxalin-2-ylamino)phenyl]carbonyl}amino)methyl]thiophen-2-yl}acetyl)amino]pentanoic acid

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