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T47

T47
Name:	1-{4-[(3-chlorophenyl)methyl]piperazin-1-yl}ethan-1-one
Formula:	C13 H17 Cl N2 O
SMILES:	N1(CCN(C(C)=O)CC1)Cc2cccc(c2)Cl
InChi:	InChI=1S/C13H17ClN2O/c1-11(17)16-7-5-15(6-8-16)10-12-3-2-4-13(14)9-12/h2-4,9H,5-8,10H2,1H3
Definition date:	2020-03-16
Last modified:	2024-09-27
Release date:	2020-03-25
Identifier:	1-{4-[(3-chlorophenyl)methyl]piperazin-1-yl}ethan-1-one

TKL

TKL
Name:	(2S)-2-{4-[(1S)-1,5-diaminopentyl]-1H-1,2,3-triazol-1-yl}-4-methylpentanoic acid
Formula:	C13 H25 N5 O2
SMILES:	O=C(C(n1cc(nn1)C(CCCCN)N)CC(C)C)O
InChi:	InChI=1S/C13H25N5O2/c1-9(2)7-12(13(19)20)18-8-11(16-17-18)10(15)5-3-4-6-14/h8-10,12H,3-7,14-15H2,1-2H3,(H,19,20)/t10-,12-/m0/s1
Definition date:	2005-07-29
Last modified:	2024-09-27
Identifier:	(2S)-2-{4-[(1S)-1,5-diaminopentyl]-1H-1,2,3-triazol-1-yl}-4-methylpentanoic acid

VL5

VL5
Name:	(2S)-2-[(Z)-[1-(2-azanyl-1,3-thiazol-4-yl)-2-[[(2S)-3-methyl-1-oxidanylidene-3-(sulfooxyamino)butan-2-yl]amino]-2-oxidanylidene-ethylidene]amino]oxy-3-[4-[N-[(3R)-piperidin-3-yl]carbamimidoyl]phenoxy]propanoic acid
Formula:	C25 H34 N8 O10 S2
SMILES:	CC(C)(NO[S](O)(=O)=O)[CH](NC(=O)C(=NO[CH](COc1ccc(cc1)C(=N)N[CH]2CCCNC2)C(O)=O)c3csc(N)n3)C=O
InChi:	InChI=1S/C25H34N8O10S2/c1-25(2,33-43-45(38,39)40)19(11-34)31-22(35)20(17-13-44-24(27)30-17)32-42-18(23(36)37)12-41-16-7-5-14(6-8-16)21(26)29-15-4-3-9-28-10-15/h5-8,11,13,15,18-19,28,33H,3-4,9-10,12H2,1-2H3,(H2,26,29)(H2,27,30)(H,31,35)(H,36,37)(H,38,39,40)/b32-20-/t15-,18+,19-/m1/s1
Synonyms:	AIC499 (bound)
Definition date:	2021-05-27
Last modified:	2024-09-27
Release date:	2021-08-04
Identifier:	(2~{S})-2-[(~{Z})-[1-(2-azanyl-1,3-thiazol-4-yl)-2-[[(2~{S})-3-methyl-1-oxidanylidene-3-(sulfooxyamino)butan-2-yl]amino]-2-oxidanylidene-ethylidene]amino]oxy-3-[4-[~{N}-[(3~{R})-piperidin-3-yl]carbamimidoyl]phenoxy]propanoic acid

BAA

BAA
Name:	(TERT-BUTYLOXYCARBONYL)-ALANYL-ALANYL-AMINE
Formula:	C11 H21 N3 O4
SMILES:	O=C(OC(C)(C)C)NC(C(=O)NC(C(=O)N)C)C
InChi:	InChI=1S/C11H21N3O4/c1-6(8(12)15)13-9(16)7(2)14-10(17)18-11(3,4)5/h6-7H,1-5H3,(H2,12,15)(H,13,16)(H,14,17)/t6-,7-/m0/s1
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	N-(tert-butoxycarbonyl)-L-alanyl-L-alaninamide

QPA

QPA
Name:	S-[(1S)-1-carboxy-1-(phosphonooxy)ethyl]-L-cysteine
Formula:	C6 H12 N O8 P S
SMILES:	O=C(O)C(OP(=O)(O)O)(SCC(C(=O)O)N)C
InChi:	InChI=1S/C6H12NO8PS/c1-6(5(10)11,15-16(12,13)14)17-2-3(7)4(8)9/h3H,2,7H2,1H3,(H,8,9)(H,10,11)(H2,12,13,14)/t3-,6-/m0/s1
Definition date:	2011-07-12
Last modified:	2024-09-27
Identifier:	S-[(1S)-1-carboxy-1-(phosphonooxy)ethyl]-L-cysteine

QPB

QPB
Name:	methyl (~{Z})-3-(4-hydroxyphenyl)-2-methyl-prop-2-enoate
Formula:	C11 H12 O3
SMILES:	COC(=O)C(C)=Cc1ccc(O)cc1
InChi:	InChI=1S/C11H12O3/c1-8(11(13)14-2)7-9-3-5-10(12)6-4-9/h3-7,12H,1-2H3/b8-7-
Definition date:	2020-07-16
Last modified:	2024-09-27
Release date:	2021-07-28
Identifier:	methyl (~{Z})-3-(4-hydroxyphenyl)-2-methyl-prop-2-enoate

TKP

TKP
Name:	2-(3-chlorophenyl)-2-methylpropyl [(2S)-3-cyclohexyl-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]carbamate
Formula:	C27 H40 Cl N3 O5
SMILES:	CC(C)(COC(=O)NC(CC1CCCCC1)C(NC(CC2C(=O)NCC2)CO)=O)c3cc(ccc3)Cl
InChi:	InChI=1S/C27H40ClN3O5/c1-27(2,20-9-6-10-21(28)15-20)17-36-26(35)31-23(13-18-7-4-3-5-8-18)25(34)30-22(16-32)14-19-11-12-29-24(19)33/h6,9-10,15,18-19,22-23,32H,3-5,7-8,11-14,16-17H2,1-2H3,(H,29,33)(H,30,34)(H,31,35)/t19-,22-,23-/m0/s1
Definition date:	2020-03-24
Last modified:	2024-09-27
Release date:	2020-09-30
Identifier:	2-(3-chlorophenyl)-2-methylpropyl [(2S)-3-cyclohexyl-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]carbamate

AHY

AHY
Name:	(2S,3R)-3-AMINO-2-HYDROXYDECANOIC ACID
Formula:	C10 H21 N O3
SMILES:	O=C(O)C(O)C(N)CCCCCCC
InChi:	InChI=1S/C10H21NO3/c1-2-3-4-5-6-7-8(11)9(12)10(13)14/h8-9,12H,2-7,11H2,1H3,(H,13,14)/t8-,9+/m1/s1
Definition date:	2006-11-06
Last modified:	2024-09-27
Identifier:	(2S,3R)-3-amino-2-hydroxydecanoic acid

BAF

BAF
Name:	(TERT-BUTYLOXYCARBONYL)-ALANYL-AMINO ETHYL-FORMAMIDE
Formula:	C11 H21 N3 O4
SMILES:	O=C(OC(C)(C)C)NC(C(=O)NC(NC=O)C)C
InChi:	InChI=1S/C11H21N3O4/c1-7(9(16)14-8(2)12-6-15)13-10(17)18-11(3,4)5/h6-8H,1-5H3,(H,12,15)(H,13,17)(H,14,16)/t7-,8-/m0/s1
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	N~2~-(tert-butoxycarbonyl)-N-[(1S)-1-(formylamino)ethyl]-L-alaninamide

RW8

RW8
Name:	methyl 4-(2,3-dihydroindol-1-yl)-4-oxidanylidene-butanoate
Formula:	C13 H15 N O3
SMILES:	COC(=O)CCC(=O)N1CCc2ccccc12
InChi:	InChI=1S/C13H15NO3/c1-17-13(16)7-6-12(15)14-9-8-10-4-2-3-5-11(10)14/h2-5H,6-9H2,1H3
Definition date:	2020-10-27
Last modified:	2024-09-27
Release date:	2021-08-04
Identifier:	methyl 4-(2,3-dihydroindol-1-yl)-4-oxidanylidene-butanoate

T4D

T4D
Name:	2-[(4-acetylpiperazin-1-yl)sulfonyl]benzonitrile
Formula:	C13 H15 N3 O3 S
SMILES:	N1(CCN(CC1)C(C)=O)S(c2ccccc2C#N)(=O)=O
InChi:	InChI=1S/C13H15N3O3S/c1-11(17)15-6-8-16(9-7-15)20(18,19)13-5-3-2-4-12(13)10-14/h2-5H,6-9H2,1H3
Definition date:	2020-03-16
Last modified:	2024-09-27
Release date:	2020-03-25
Identifier:	2-[(4-acetylpiperazin-1-yl)sulfonyl]benzonitrile

QPH

QPH
Name:	N-formyl-L-phenylalanine
Formula:	C10 H11 N O3
SMILES:	O=C(O)C(NC=O)Cc1ccccc1
InChi:	InChI=1S/C10H11NO3/c12-7-11-9(10(13)14)6-8-4-2-1-3-5-8/h1-5,7,9H,6H2,(H,11,12)(H,13,14)/t9-/m0/s1
Definition date:	2011-04-28
Last modified:	2024-09-27
Identifier:	N-formyl-L-phenylalanine

TKS

TKS
Name:	2-(3-chlorophenyl)-2-methylpropyl [(2S)-3-cyclohexyl-1-({(1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl}amino)-1-oxopropan-2-yl]carbamate
Formula:	C27 H40 Cl N3 O5 S
SMILES:	C1C(CCCC1)CC(C(NC(C(S)O)CC2C(=O)NCC2)=O)NC(=O)OCC(C)(C)c3cc(Cl)ccc3
InChi:	InChI=1S/C27H40ClN3O5S/c1-27(2,19-9-6-10-20(28)15-19)16-36-26(35)31-21(13-17-7-4-3-5-8-17)24(33)30-22(25(34)37)14-18-11-12-29-23(18)32/h6,9-10,15,17-18,21-22,25,34,37H,3-5,7-8,11-14,16H2,1-2H3,(H,29,32)(H,30,33)(H,31,35)/t18-,21-,22-,25+/m0/s1
Definition date:	2020-03-24
Last modified:	2024-09-27
Release date:	2020-09-30
Identifier:	2-(3-chlorophenyl)-2-methylpropyl [(2S)-3-cyclohexyl-1-({(1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl}amino)-1-oxopropan-2-yl]carbamate

QPJ

QPJ
Name:	2-deoxy-3,5-di-O-phosphono-D-erythro-pentitol
Formula:	C5 H14 O10 P2
SMILES:	P(O)(O)(OCC(O)C(CCO)OP(O)(O)=O)=O
InChi:	InChI=1S/C5H14O10P2/c6-2-1-5(15-17(11,12)13)4(7)3-14-16(8,9)10/h4-7H,1-3H2,(H2,8,9,10)(H2,11,12,13)/t4-,5+/m1/s1
Definition date:	2019-12-05
Last modified:	2024-09-27
Release date:	2022-03-09
Identifier:	2-deoxy-3,5-di-O-phosphono-D-erythro-pentitol

NEP

NEP
Name:	N1-PHOSPHONOHISTIDINE
Formula:	C6 H10 N3 O5 P
SMILES:	O=P(O)(O)n1cc(nc1)CC(C(=O)O)N
InChi:	InChI=1S/C6H10N3O5P/c7-5(6(10)11)1-4-2-9(3-8-4)15(12,13)14/h2-3,5H,1,7H2,(H,10,11)(H2,12,13,14)/t5-/m0/s1
Definition date:	1999-07-26
Last modified:	2024-09-27
Identifier:	1-phosphono-L-histidine

R4F

R4F
Name:	1-(2-methylprop-2-enoyl)-1H-indole-3-carbaldehyde, bound form
Formula:	C13 H13 N O2
SMILES:	CC(C)C(=O)n1cc(C=O)c2ccccc21
InChi:	InChI=1S/C13H13NO2/c1-9(2)13(16)14-7-10(8-15)11-5-3-4-6-12(11)14/h3-9H,1-2H3
Definition date:	2022-06-16
Last modified:	2024-09-27
Release date:	2022-10-12
Identifier:	1-(2-methylpropanoyl)-1H-indole-3-carbaldehyde

TKV

TKV
Name:	N~2~-{[2-(3-chlorophenyl)-2-methylpropoxy]carbonyl}-N-{(1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl}-L-leucinamide
Formula:	C24 H36 Cl N3 O5 S
SMILES:	CC(COC(=O)NC(C(NC(C(S)O)CC1C(=O)NCC1)=O)CC(C)C)(c2cc(Cl)ccc2)C
InChi:	InChI=1S/C24H36ClN3O5S/c1-14(2)10-18(21(30)27-19(22(31)34)11-15-8-9-26-20(15)29)28-23(32)33-13-24(3,4)16-6-5-7-17(25)12-16/h5-7,12,14-15,18-19,22,31,34H,8-11,13H2,1-4H3,(H,26,29)(H,27,30)(H,28,32)/t15-,18-,19-,22+/m0/s1
Definition date:	2020-03-24
Last modified:	2024-09-27
Release date:	2020-09-30
Identifier:	N~2~-{[2-(3-chlorophenyl)-2-methylpropoxy]carbonyl}-N-{(1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl}-L-leucinamide

P3Q

P3Q
Name:	2-hydroxy-5-{[(1E)-1-(2-oxoethylidene)-4-phenylbutyl]amino}-L-tyrosine
Formula:	C21 H24 N2 O5
SMILES:	N[CH](Cc1cc(NC(CCCc2ccccc2)=CC=O)c(O)cc1O)C(O)=O
InChi:	InChI=1S/C21H24N2O5/c22-17(21(27)28)11-15-12-18(20(26)13-19(15)25)23-16(9-10-24)8-4-7-14-5-2-1-3-6-14/h1-3,5-6,9-10,12-13,17,23,25-26H,4,7-8,11,22H2,(H,27,28)/b16-9+/t17-/m0/s1
Definition date:	2009-11-19
Last modified:	2024-09-27
Identifier:	(2S)-2-azanyl-3-[2,4-dihydroxy-5-[[(E)-1-oxo-6-phenyl-hex-2-en-3-yl]amino]phenyl]propanoic acid

VLE

VLE
Name:	1-[(6aS)-3-chloro-2-(5-methyl-1H-indazol-4-yl)-5,6,6a,7,9,10-hexahydro-8H-pyrazino[1',2':5,6][1,5]oxazocino[4,3,2-de]quinazolin-8-yl]-2-propen-1-one
Formula:	C25 H25 Cl N6 O2
SMILES:	CCC(=O)N1CCN2[CH](CCOc3c(Cl)c(cc4ncnc2c34)c5c(C)ccc6n[nH]cc56)C1
InChi:	InChI=1S/C25H25ClN6O2/c1-3-20(33)31-7-8-32-15(12-31)6-9-34-24-22-19(27-13-28-25(22)32)10-16(23(24)26)21-14(2)4-5-18-17(21)11-29-30-18/h4-5,10-11,13,15H,3,6-9,12H2,1-2H3,(H,29,30)/t15-/m0/s1
Definition date:	2021-05-27
Last modified:	2024-09-27
Release date:	2022-04-20

SVL

SVL
Name:	1-[(3R)-4-[(3-chlorophenyl)methyl]-3-(2-methylpropyl)piperazin-1-yl]ethan-1-one
Formula:	C17 H25 Cl N2 O
SMILES:	CC(C)CC1CN(CCN1Cc1cc(Cl)ccc1)C(C)=O
InChi:	InChI=1S/C17H25ClN2O/c1-13(2)9-17-12-19(14(3)21)7-8-20(17)11-15-5-4-6-16(18)10-15/h4-6,10,13,17H,7-9,11-12H2,1-3H3/t17-/m1/s1
Definition date:	2022-07-11
Last modified:	2024-09-27
Release date:	2023-05-17
Identifier:	1-[(3R)-4-[(3-chlorophenyl)methyl]-3-(2-methylpropyl)piperazin-1-yl]ethan-1-one

T4J

T4J
Name:	N-[3-(thiomorpholine-4-carbonyl)phenyl]acetamide
Formula:	C13 H16 N2 O2 S
SMILES:	N1(CCSCC1)C(c2cccc(c2)NC(C)=O)=O
InChi:	InChI=1S/C13H16N2O2S/c1-10(16)14-12-4-2-3-11(9-12)13(17)15-5-7-18-8-6-15/h2-4,9H,5-8H2,1H3,(H,14,16)
Definition date:	2020-03-16
Last modified:	2024-09-27
Release date:	2020-03-25
Identifier:	N-[3-(thiomorpholine-4-carbonyl)phenyl]acetamide

PIX

PIX
Name:	4-(3-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzyl)piperidine-1-carboxylic acid
Formula:	C19 H19 F3 N2 O3
SMILES:	FC(F)(F)c1ccc(nc1)Oc2cccc(c2)CC3CCN(C(=O)O)CC3
InChi:	InChI=1S/C19H19F3N2O3/c20-19(21,22)15-4-5-17(23-12-15)27-16-3-1-2-14(11-16)10-13-6-8-24(9-7-13)18(25)26/h1-5,11-13H,6-10H2,(H,25,26)
Definition date:	2009-02-11
Last modified:	2024-09-27
Identifier:	4-(3-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzyl)piperidine-1-carboxylic acid

P3T

P3T
Name:	(4-{[(4-AMINOBUTYL)AMINO]METHYL}-5-HYDROXY-6-METHYLPYRIDIN-3-YL)METHYL DIHYDROGEN PHOSPHATE
Formula:	C12 H22 N3 O5 P
SMILES:	O=P(O)(O)OCc1cnc(c(O)c1CNCCCCN)C
InChi:	InChI=1S/C12H22N3O5P/c1-9-12(16)11(7-14-5-3-2-4-13)10(6-15-9)8-20-21(17,18)19/h6,14,16H,2-5,7-8,13H2,1H3,(H2,17,18,19)
Synonyms:	PHOSPHORIC ACID MONO-{4-[(4-AMINO-BUTYLAMINO)-METHYL]-5-HYDROXY-6-METHYL-PYRIDIN-3-YLMETHYL} ESTER
Definition date:	2007-05-16
Last modified:	2024-09-27
Identifier:	(4-{[(4-aminobutyl)amino]methyl}-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate

N0L

N0L
Name:	2-chloranyl-N-[3-[1-[4-[(4-chlorophenyl)amino]oxan-4-yl]carbonylpiperidin-4-yl]propyl]ethanamide
Formula:	C22 H31 Cl2 N3 O3
SMILES:	ClCC(=O)NCCCC1CCN(CC1)C(=O)C2(CCOCC2)Nc3ccc(Cl)cc3
InChi:	InChI=1S/C22H31Cl2N3O3/c23-16-20(28)25-11-1-2-17-7-12-27(13-8-17)21(29)22(9-14-30-15-10-22)26-19-5-3-18(24)4-6-19/h3-6,17,26H,1-2,7-16H2,(H,25,28)
Definition date:	2022-08-10
Last modified:	2024-09-27
Release date:	2023-09-20
Identifier:	2-chloranyl-~{N}-[3-[1-[4-[(4-chlorophenyl)amino]oxan-4-yl]carbonylpiperidin-4-yl]propyl]ethanamide

R4K

R4K
Name:	(2S,3R)-2-azanyl-3-hydroxy-3-[(3S)-3-hydroxy-2-oxo-1H-indol-3-yl]propanoic acid
Formula:	C11 H12 N2 O5
SMILES:	O=C(O)C(N)C(O)C2(O)c1ccccc1NC2=O
InChi:	InChI=1S/C11H12N2O5/c12-7(9(15)16)8(14)11(18)5-3-1-2-4-6(5)13-10(11)17/h1-4,7-8,14,18H,12H2,(H,13,17)(H,15,16)/t7-,8+,11-/m0/s1
Definition date:	2011-03-25
Last modified:	2024-09-27
Identifier:	(3R)-3-[(3S)-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl]-L-serine

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