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SOO

SOO
Name:	S-[2-[3-[[(2S)-2-hydroxy-3,3-dimethyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] (E)-oct-2-enethioate
Formula:	C19 H35 N2 O8 P S
SMILES:	O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O)/C=C/CCCCC
InChi:	InChI=1S/C19H35N2O8PS/c1-4-5-6-7-8-9-16(23)31-13-12-20-15(22)10-11-21-18(25)17(24)19(2,3)14-29-30(26,27)28/h8-9,17,24H,4-7,10-14H2,1-3H3,(H,20,22)(H,21,25)(H2,26,27,28)/b9-8+/t17-/m1/s1
Definition date:	2009-10-15
Last modified:	2024-09-27
Identifier:	S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] (2E)-oct-2-enethioate

ZAP

ZAP
Name:	[N-(BENZYLOXYCARBONYL)AMINO](4-AMIDINOPHENYL)METHANE-PHOSPHONATE
Formula:	C16 H18 N3 O5 P
SMILES:	O=P(O)(O)C(c1ccc(C(=[N@H])N)cc1)NC(=O)OCc2ccccc2
InChi:	InChI=1S/C16H18N3O5P/c17-14(18)12-6-8-13(9-7-12)15(25(21,22)23)19-16(20)24-10-11-4-2-1-3-5-11/h1-9,15H,10H2,(H3,17,18)(H,19,20)(H2,21,22,23)/t15-/m1/s1
Synonyms:	Z-AMIDINOPHENYLMETHANE-PHOSPHONATE
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	[(R)-{[(benzyloxy)carbonyl]amino}(4-carbamimidoylphenyl)methyl]phosphonic acid

V34

V34
Name:	ethyl (2E,4S)-4-{[N-(4-methoxy-1H-indole-2-carbonyl)-L-leucyl]amino}-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
Formula:	C27 H36 N4 O6
SMILES:	CCOC(=O)[C@H]=[C@H]C(CC1CCNC1=O)NC(=O)C(CC(C)C)NC(=O)c3cc2c(OC)cccc2n3
InChi:	InChI=1S/C27H36N4O6/c1-5-37-24(32)10-9-18(14-17-11-12-28-25(17)33)29-26(34)21(13-16(2)3)31-27(35)22-15-19-20(30-22)7-6-8-23(19)36-4/h6-10,15-18,21,30H,5,11-14H2,1-4H3,(H,28,33)(H,29,34)(H,31,35)/b10-9+/t17-,18+,21-/m0/s1
Definition date:	2020-06-19
Last modified:	2024-09-27
Release date:	2020-07-08
Identifier:	ethyl (2E,4S)-4-{[N-(4-methoxy-1H-indole-2-carbonyl)-L-leucyl]amino}-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

THC

THC
Name:	N-METHYLCARBONYLTHREONINE
Formula:	C6 H11 N O4
SMILES:	O=C(O)C(NC(=O)C)C(O)C
InChi:	InChI=1S/C6H11NO4/c1-3(8)5(6(10)11)7-4(2)9/h3,5,8H,1-2H3,(H,7,9)(H,10,11)/t3-,5+/m1/s1
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	N-acetyl-L-threonine

ZTG

ZTG
Name:	(betaR)-3-chloro-beta-{[tri(propan-2-yl)silyl]oxy}-D-tyrosine
Formula:	C18 H30 Cl N O4 Si
SMILES:	Oc1ccc(cc1Cl)C(O[Si](C(C)C)(C(C)C)C(C)C)C(N)C(=O)O
InChi:	InChI=1S/C18H30ClNO4Si/c1-10(2)25(11(3)4,12(5)6)24-17(16(20)18(22)23)13-7-8-15(21)14(19)9-13/h7-12,16-17,21H,20H2,1-6H3,(H,22,23)/t16-,17-/m1/s1
Definition date:	2023-03-30
Last modified:	2024-09-27
Release date:	2023-06-21
Identifier:	(betaR)-3-chloro-beta-{[tri(propan-2-yl)silyl]oxy}-D-tyrosine

V35

V35
Name:	D-1-(4-CHLOROPHENYL)-2-(ACETAMIDO)ETHANE BORONIC ACID
Formula:	C10 H14 B Cl N O4
SMILES:	Clc1ccc(cc1)CC(NC(=O)C)[B-](O)(O)O
InChi:	InChI=1S/C10H14BClNO4/c1-7(14)13-10(11(15,16)17)6-8-2-4-9(12)5-3-8/h2-5,10,15-17H,6H2,1H3,(H,13,14)/q-1/t10-/m1/s1
Synonyms:	D-PARA-CHLORO-1-ACETAMIDO BORONIC ACID
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	[(1S)-1-(acetylamino)-2-(4-chlorophenyl)ethyl](trihydroxy)borate(1-)

S9E

S9E
Name:	6-(2-bromanylimidazol-1-yl)pyridine-3-carbaldehyde
Formula:	C9 H6 Br N3 O
SMILES:	Brc1nccn1c2ccc(C=O)cn2
InChi:	InChI=1S/C9H6BrN3O/c10-9-11-3-4-13(9)8-2-1-7(6-14)5-12-8/h1-6H
Definition date:	2020-11-12
Last modified:	2024-09-27
Release date:	2021-06-09
Identifier:	6-(2-bromanylimidazol-1-yl)pyridine-3-carbaldehyde

SOQ

SOQ
Name:	N-methyl-L-aspartic acid
Formula:	C5 H9 N O4
SMILES:	CN[CH](CC(O)=O)C(O)=O
InChi:	InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m0/s1
Definition date:	2020-11-26
Last modified:	2024-09-27
Release date:	2021-12-01
Identifier:	(2~{S})-2-(methylamino)butanedioic acid

WVL

WVL
Name:	(2S,3R)-2-amino-3,5-dimethylhex-4-enoic acid
Formula:	C8 H15 N O2
SMILES:	O=C(O)C(N)C(C=C(/C)C)C
InChi:	InChI=1S/C8H15NO2/c1-5(2)4-6(3)7(9)8(10)11/h4,6-7H,9H2,1-3H3,(H,10,11)/t6-,7+/m1/s1
Definition date:	2013-06-18
Last modified:	2024-09-27
Release date:	2013-09-18
Identifier:	(2S,3R)-2-amino-3,5-dimethylhex-4-enoic acid

V36

V36
Name:	L-1-(4-CHLOROPHENYL)-2-(ACETAMIDO)ETHANE BORONIC ACID
Formula:	C10 H14 B Cl N O4
SMILES:	Clc1ccc(cc1)CC(NC(=O)C)[B-](O)(O)O
InChi:	InChI=1S/C10H14BClNO4/c1-7(14)13-10(11(15,16)17)6-8-2-4-9(12)5-3-8/h2-5,10,15-17H,6H2,1H3,(H,13,14)/q-1/t10-/m0/s1
Synonyms:	L-PARA-CHLORO-1-ACETAMIDO BORONIC ACID
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	[(1R)-1-(acetylamino)-2-(4-chlorophenyl)ethyl](trihydroxy)borate(1-)

UON

UON
Name:	4-(2-chloranyl-5-methoxy-benzimidazol-1-yl)benzaldehyde
Formula:	C15 H11 Cl N2 O2
SMILES:	COc1ccc2n(c(Cl)nc2c1)c3ccc(C=O)cc3
InChi:	InChI=1S/C15H11ClN2O2/c1-20-12-6-7-14-13(8-12)17-15(16)18(14)11-4-2-10(9-19)3-5-11/h2-9H,1H3
Definition date:	2021-03-03
Last modified:	2024-09-27
Release date:	2021-06-09
Identifier:	4-(2-chloranyl-5-methoxy-benzimidazol-1-yl)benzaldehyde

XBW

XBW
Name:	~{N}-(phenylmethyl)pyridine-2-carboxamide
Formula:	C13 H12 N2 O
SMILES:	O=C(NCc1ccccc1)c2ccccn2
InChi:	InChI=1S/C13H12N2O/c16-13(12-8-4-5-9-14-12)15-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,15,16)
Definition date:	2023-06-06
Last modified:	2024-09-27
Release date:	2024-06-12
Identifier:	~{N}-(phenylmethyl)pyridine-2-carboxamide

ZTK

ZTK
Name:	(2S)-2-amino-3-cyanopropanoic acid
Formula:	C4 H6 N2 O2
SMILES:	N#CCC(N)C(=O)O
InChi:	InChI=1S/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)/t3-/m0/s1
Definition date:	2023-03-30
Last modified:	2024-09-27
Release date:	2023-06-21
Identifier:	(2S)-2-amino-3-cyanopropanoic acid

VXT

VXT
Name:	2-(hydroxymethyl)-1-[6-[4-[[3-[[3-[6-[(2~{S},3~{R},4~{S})-2-(hydroxymethyl)-3,4-bis(oxidanyl)pyrrolidin-1-yl]hexyl]-1,2,3-triazol-4-yl]methoxy]-2,2-bis[[1-[6-[2-(hydroxymethyl)-3,4-bis(oxidanyl)pyrrolidin-1-yl]hexyl]-1,2,3-triazol-4-yl]methoxymethyl]propoxy]methyl]-1,2,3-triazol-1-yl]hexyl]pyrrolidine-3,4-diol
Formula:	C61 H108 N16 O16
SMILES:	OCC1C(O)C(O)CN1CCCCCCn2cc(COCC(COCc3cn(CCCCCCN4CC(O)C(O)C4CO)nn3)(COCc5cn(CCCCCCN6CC(O)C(O)C6CO)nn5)COCc7cnnn7CCCCCCN8C[CH](O)[CH](O)[CH]8CO)nn2
InChi:	InChI=1S/C61H108N16O16/c78-33-49-57(86)53(82)29-70(49)17-9-1-5-13-21-74-26-45(63-67-74)37-90-41-61(42-91-38-46-27-75(68-64-46)22-14-6-2-10-18-71-30-54(83)58(87)50(71)34-79,43-92-39-47-28-76(69-65-47)23-15-7-3-11-19-72-31-55(84)59(88)51(72)35-80)44-93-40-48-25-62-66-77(48)24-16-8-4-12-20-73-32-56(85)60(89)52(73)36-81/h25-28,49-60,78-89H,1-24,29-44H2/t49?,50?,51?,52-,53?,54?,55?,56-,57?,58?,59?,60+,61?/m0/s1
Definition date:	2023-09-20
Last modified:	2024-09-27
Release date:	2024-10-02
Identifier:	2-(hydroxymethyl)-1-[6-[4-[[3-[[3-[6-[(2~{S},3~{R},4~{S})-2-(hydroxymethyl)-3,4-bis(oxidanyl)pyrrolidin-1-yl]hexyl]-1,2,3-triazol-4-yl]methoxy]-2,2-bis[[1-[6-[2-(hydroxymethyl)-3,4-bis(oxidanyl)pyrrolidin-1-yl]hexyl]-1,2,3-triazol-4-yl]methoxymethyl]propoxy]methyl]-1,2,3-triazol-1-yl]hexyl]pyrrolidine-3,4-diol

UB4

UB4
Name:	(2S)-2-amino-4-(1,3-benzothiazol-2-yl)butanoic acid
Formula:	C11 H12 N2 O2 S
SMILES:	C(O)(C(CCc2nc1ccccc1s2)N)=O
InChi:	InChI=1S/C11H12N2O2S/c12-7(11(14)15)5-6-10-13-8-3-1-2-4-9(8)16-10/h1-4,7H,5-6,12H2,(H,14,15)/t7-/m0/s1
Definition date:	2020-05-06
Last modified:	2024-09-27
Release date:	2020-05-20
Identifier:	(2S)-2-amino-4-(1,3-benzothiazol-2-yl)butanoic acid

T2V

T2V
Name:	1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethan-1-one
Formula:	C14 H16 N2 O S
SMILES:	n2c(C1CCCN(C1)C(C)=O)sc3c2cccc3
InChi:	InChI=1S/C14H16N2OS/c1-10(17)16-8-4-5-11(9-16)14-15-12-6-2-3-7-13(12)18-14/h2-3,6-7,11H,4-5,8-9H2,1H3/t11-/m1/s1
Definition date:	2020-03-16
Last modified:	2024-09-27
Release date:	2020-03-25
Identifier:	1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethan-1-one

T2W

T2W
Name:	[(~{Z},2~{S})-5-[[4-[(2~{E},4~{E})-3-methyl-5-[(2~{S},4~{R})-4,6,6-trimethyl-4-oxidanyl-oxan-2-yl]penta-2,4-dienyl]cyclohexyl]amino]-5-oxidanylidene-pent-3-en-2-yl] ~{N}-methylcarbamate
Formula:	C27 H44 N2 O5
SMILES:	CNC(=O)O[CH](C)C=CC(=O)N[CH]1CC[CH](CC1)CC=C(C)C=C[CH]2C[C](C)(O)CC(C)(C)O2
InChi:	InChI=1S/C27H44N2O5/c1-19(8-15-23-17-27(5,32)18-26(3,4)34-23)7-10-21-11-13-22(14-12-21)29-24(30)16-9-20(2)33-25(31)28-6/h7-9,15-16,20-23,32H,10-14,17-18H2,1-6H3,(H,28,31)(H,29,30)/b15-8+,16-9-,19-7+/t20-,21-,22+,23+,27+/m0/s1
Definition date:	2020-12-14
Last modified:	2024-09-27
Release date:	2021-08-04
Identifier:	[(~{Z},2~{S})-5-[[4-[(2~{E},4~{E})-3-methyl-5-[(2~{S},4~{R})-4,6,6-trimethyl-4-oxidanyl-oxan-2-yl]penta-2,4-dienyl]cyclohexyl]amino]-5-oxidanylidene-pent-3-en-2-yl] ~{N}-methylcarbamate

WEH

WEH
Name:	L-Homoglutamine
Formula:	C6 H12 N2 O3
SMILES:	N[CH](CCCC(N)=O)C(O)=O
InChi:	InChI=1S/C6H12N2O3/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H2,8,9)(H,10,11)/t4-/m1/s1
Synonyms:	(2~{S})-2,6-bis(azanyl)-6-oxidanylidene-hexanoic acid
Definition date:	2023-10-03
Last modified:	2024-09-27
Release date:	2024-03-27
Identifier:	(2~{S})-2,6-bis(azanyl)-6-oxidanylidene-hexanoic acid

UB6

UB6
Name:	(5P)-5-[4-methyl-6-(2-methylpropyl)pyridin-3-yl]-4-oxo-N-[(1R,2S)-2-propanamidocyclopentyl]-4,5-dihydro-3H-1-thia-3,5,8-triazaacenaphthylene-2-carboxamide
Formula:	C27 H32 N6 O3 S
SMILES:	CCC(=O)NC1CCCC1NC(=O)c1sc2nccc3c2c1NC(=O)N3c1cnc(CC(C)C)cc1C
InChi:	InChI=1S/C27H32N6O3S/c1-5-21(34)30-17-7-6-8-18(17)31-25(35)24-23-22-19(9-10-28-26(22)37-24)33(27(36)32-23)20-13-29-16(11-14(2)3)12-15(20)4/h9-10,12-14,17-18H,5-8,11H2,1-4H3,(H,30,34)(H,31,35)(H,32,36)/t17-,18+/m0/s1
Definition date:	2022-08-16
Last modified:	2024-09-27
Release date:	2022-11-16
Identifier:	(5P)-5-[4-methyl-6-(2-methylpropyl)pyridin-3-yl]-4-oxo-N-[(1R,2S)-2-propanamidocyclopentyl]-4,5-dihydro-3H-1-thia-3,5,8-triazaacenaphthylene-2-carboxamide

T2X

T2X
Name:	(2R)-2-hydroxy-5-methylhexanoic acid
Formula:	C7 H14 O3
SMILES:	CC(C)CCC(O)C(O)=O
InChi:	InChI=1S/C7H14O3/c1-5(2)3-4-6(8)7(9)10/h5-6,8H,3-4H2,1-2H3,(H,9,10)/t6-/m1/s1
Definition date:	2022-07-15
Last modified:	2024-09-27
Release date:	2023-05-24
Identifier:	(2R)-2-hydroxy-5-methylhexanoic acid

VJ8

VJ8
Name:	edaGDP
Formula:	C16 H25 N7 O13 P2
SMILES:	CCC(=O)NCCNC(=O)O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(=O)O[P](O)(O)=O)n2cnc3C(=O)NC(=Nc23)N
InChi:	InChI=1S/C16H25N7O13P2/c1-2-8(24)18-3-4-19-16(27)35-11-7(5-33-38(31,32)36-37(28,29)30)34-14(10(11)25)23-6-20-9-12(23)21-15(17)22-13(9)26/h6-7,10-11,14,25H,2-5H2,1H3,(H,18,24)(H,19,27)(H,31,32)(H2,28,29,30)(H3,17,21,22,26)/t7-,10-,11-,14-/m1/s1
Synonyms:	[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-4-oxidanyl-2-[[oxidanyl(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] ~{N}-[2-(propanoylamino)ethyl]carbamate
Definition date:	2021-05-18
Last modified:	2024-09-27
Release date:	2022-08-03
Identifier:	[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-4-oxidanyl-2-[[oxidanyl(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] ~{N}-[2-(propanoylamino)ethyl]carbamate

XC0

XC0
Name:	(2S)-2-aminooctanoic acid
Formula:	C8 H17 N O2
SMILES:	NC(CCCCCC)C(=O)O
InChi:	InChI=1S/C8H17NO2/c1-2-3-4-5-6-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11)/t7-/m0/s1
Definition date:	2022-11-10
Last modified:	2024-09-27
Release date:	2023-11-01
Identifier:	(2S)-2-aminooctanoic acid

V3B

V3B
Name:	4-(4-methanoylphenyl)carbonyl-~{N},~{N}-dimethyl-piperazine-1-carboxamide
Formula:	C15 H19 N3 O3
SMILES:	CN(C)C(=O)N1CCN(CC1)C(=O)c2ccc(C=O)cc2
InChi:	InChI=1S/C15H19N3O3/c1-16(2)15(21)18-9-7-17(8-10-18)14(20)13-5-3-12(11-19)4-6-13/h3-6,11H,7-10H2,1-2H3
Definition date:	2021-04-08
Last modified:	2024-09-27
Release date:	2021-06-09
Identifier:	4-(4-methanoylphenyl)carbonyl-~{N},~{N}-dimethyl-piperazine-1-carboxamide

TW8

TW8
Name:	4-(3,4-dihydro-2~{H}-quinoxalin-1-ylsulfonyl)benzaldehyde
Formula:	C15 H14 N2 O3 S
SMILES:	O=Cc1ccc(cc1)[S](=O)(=O)N2CCNc3ccccc23
InChi:	InChI=1S/C15H14N2O3S/c18-11-12-5-7-13(8-6-12)21(19,20)17-10-9-16-14-3-1-2-4-15(14)17/h1-8,11,16H,9-10H2
Definition date:	2021-01-14
Last modified:	2024-09-27
Release date:	2021-09-15
Identifier:	4-(3,4-dihydro-2~{H}-quinoxalin-1-ylsulfonyl)benzaldehyde

SOW

SOW
Name:	[(2-amino-2-oxoethyl)amino]acetic acid
Formula:	C4 H8 N2 O3
SMILES:	NC(=O)CNCC(=O)O
InChi:	InChI=1S/C4H8N2O3/c5-3(7)1-6-2-4(8)9/h6H,1-2H2,(H2,5,7)(H,8,9)
Definition date:	2022-07-07
Last modified:	2024-09-27
Release date:	2022-12-07
Identifier:	[(2-amino-2-oxoethyl)amino]acetic acid

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