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8XO

8XO
Name:	2-[E-(E-16-azido-2-oxidanylidene-hexadec-3-enylidene)amino]ethanoic acid
Formula:	C18 H30 N4 O3
SMILES:	OC(=O)CN=CC(=O)C=CCCCCCCCCCCCCN=[N+]=[N-]
InChi:	InChI=1S/C18H30N4O3/c19-22-21-14-12-10-8-6-4-2-1-3-5-7-9-11-13-17(23)15-20-16-18(24)25/h11,13,15H,1-10,12,14,16H2,(H,24,25)/b13-11+,20-15+
Definition date:	2017-11-02
Last modified:	2024-09-27
Release date:	2017-11-22
Identifier:	2-[(~{E})-[(~{E})-16-azido-2-oxidanylidene-hexadec-3-enylidene]amino]ethanoic acid

SR2

SR2
Name:	(2E)-N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide
Formula:	C20 H20 Br N5 O
SMILES:	Brc1cccc(c1)Nc3ncnc2c3cc(cc2)NC(=O)/C=C/CN(C)C
InChi:	InChI=1S/C20H20BrN5O/c1-26(2)10-4-7-19(27)24-16-8-9-18-17(12-16)20(23-13-22-18)25-15-6-3-5-14(21)11-15/h3-9,11-13H,10H2,1-2H3,(H,24,27)(H,22,23,25)/b7-4+
Definition date:	2007-08-06
Last modified:	2024-09-27
Identifier:	(2E)-N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide

RJA

RJA
Name:	Ratjadone A, bound form
Formula:	C28 H44 O6
SMILES:	O=C(O)CCCC(O)/C=C/C(=CC(C)CC(=CC=CC(O)C1OC(/C=C/C)C(C(O)C1)C)C)C
InChi:	InChI=1S/C28H44O6/c1-6-9-26-22(5)25(31)18-27(34-26)24(30)12-7-10-19(2)16-21(4)17-20(3)14-15-23(29)11-8-13-28(32)33/h6-7,9-10,12,14-15,17,21-27,29-31H,8,11,13,16,18H2,1-5H3,(H,32,33)/b9-6+,12-7+,15-14+,19-10+,20-17-/t21-,22+,23-,24-,25-,26+,27-/m1/s1
Definition date:	2012-10-11
Last modified:	2024-09-27
Release date:	2013-01-04
Identifier:	(1S,5R)-1,5-anhydro-5-[(1R,2E,4E,7R,8Z,10E,12R)-15-carboxy-1,12-dihydroxy-5,7,9-trimethylpentadeca-2,4,8,10-tetraen-1-yl]-2,4-dideoxy-2-methyl-1-[(1E)-prop-1-en-1-yl]-D-threo-pentitol

M9E

M9E
Name:	2-(methylamino)-~{N}-[[4-[[2-(methylamino)ethanoylamino]methyl]phenyl]methyl]ethanamide
Formula:	C14 H22 N4 O2
SMILES:	CNCC(=O)NCc1ccc(CNC(=O)CNC)cc1
InChi:	InChI=1S/C14H22N4O2/c1-15-9-13(19)17-7-11-3-5-12(6-4-11)8-18-14(20)10-16-2/h3-6,15-16H,7-10H2,1-2H3,(H,17,19)(H,18,20)
Definition date:	2019-10-08
Last modified:	2024-09-27
Release date:	2020-01-29
Identifier:	2-(methylamino)-~{N}-[[4-[[2-(methylamino)ethanoylamino]methyl]phenyl]methyl]ethanamide

SR3

SR3
Name:	(2S,3R)-4-(2-amino-2-oxoethoxy)-3-(dihydroxy-lambda~4~-sulfanyl)-3-methyl-4-oxo-2-{[(1E)-3-oxoprop-1-en-1-yl]amino}butanoic acid
Formula:	C10 H16 N2 O8 S
SMILES:	O=C(O)C(NC=CC=O)C(C(=O)OCC(=O)N)(C)S(O)O
InChi:	InChI=1S/C10H16N2O8S/c1-10(21(18)19,9(17)20-5-6(11)14)7(8(15)16)12-3-2-4-13/h2-4,7,12,18-19,21H,5H2,1H3,(H2,11,14)(H,15,16)/b3-2+/t7-,10+/m0/s1
Definition date:	2011-05-12
Last modified:	2024-09-27
Identifier:	(2S,3R)-4-(2-amino-2-oxoethoxy)-3-(dihydroxy-lambda~4~-sulfanyl)-3-methyl-4-oxo-2-{[(1E)-3-oxoprop-1-en-1-yl]amino}butanoic acid (non-preferred name)

N1U

N1U
Name:	(3S)-5-bromo-1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-7-methyl-1,3-dihydro-2H-indol-2-one
Formula:	C18 H18 Br N O4
SMILES:	COc1ccc(cc1OC)CN1c2c(C)cc(Br)cc2C(O)C1=O
InChi:	InChI=1S/C18H18BrNO4/c1-10-6-12(19)8-13-16(10)20(18(22)17(13)21)9-11-4-5-14(23-2)15(7-11)24-3/h4-8,17,21H,9H2,1-3H3/t17-/m0/s1
Definition date:	2023-08-16
Last modified:	2024-09-27
Release date:	2023-11-08
Identifier:	(3S)-5-bromo-1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-7-methyl-1,3-dihydro-2H-indol-2-one

LFI

LFI
Name:	1-[3,5-bis(3-bromanylpropanoyl)-1,3,5-triazinan-1-yl]-3-bromanyl-propan-1-one
Formula:	C12 H18 Br3 N3 O3
SMILES:	BrCCC(=O)N1CN(CN(C1)C(=O)CCBr)C(=O)CCBr
InChi:	InChI=1S/C12H18Br3N3O3/c13-4-1-10(19)16-7-17(11(20)2-5-14)9-18(8-16)12(21)3-6-15/h1-9H2
Synonyms:	Chemical crosslinker
Definition date:	2022-07-01
Last modified:	2024-09-27
Release date:	2023-09-20
Identifier:	1-[3,5-bis(3-bromanylpropanoyl)-1,3,5-triazinan-1-yl]-3-bromanyl-propan-1-one

N1W

N1W
Name:	(2~{R})-2-[[(1~{S})-1-[(6~{S})-2-azanyl-1,4,5,6-tetrahydropyrimidin-6-yl]-2-[[(2~{S})-3-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanyl-3-phenyl-propan-2-yl]amino]butan-2-yl]amino]-2-oxidanylidene-ethyl]carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid
Formula:	C30 H41 N7 O7
SMILES:	CC(C)[CH](NC(=O)[CH](NC(=O)N[CH](Cc1ccc(O)cc1)C(O)=O)[CH]2CCN=C(N)N2)C(=O)N[CH](CO)Cc3ccccc3
InChi:	InChI=1S/C30H41N7O7/c1-17(2)24(26(40)33-20(16-38)14-18-6-4-3-5-7-18)36-27(41)25(22-12-13-32-29(31)34-22)37-30(44)35-23(28(42)43)15-19-8-10-21(39)11-9-19/h3-11,17,20,22-25,38-39H,12-16H2,1-2H3,(H,33,40)(H,36,41)(H,42,43)(H3,31,32,34)(H2,35,37,44)/t20-,22-,23+,24-,25-/m0/s1
Definition date:	2019-11-06
Last modified:	2024-09-27
Release date:	2019-12-04
Identifier:	(2~{R})-2-[[(1~{S})-1-[(6~{S})-2-azanyl-1,4,5,6-tetrahydropyrimidin-6-yl]-2-[[(2~{S})-3-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanyl-3-phenyl-propan-2-yl]amino]butan-2-yl]amino]-2-oxidanylidene-ethyl]carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid

M9H

M9H
Name:	2-(methylamino)-~{N}-[[3-[[2-(methylamino)ethanoylamino]methyl]phenyl]methyl]ethanamide
Formula:	C14 H22 N4 O2
SMILES:	CNCC(=O)NCc1cccc(CNC(=O)CNC)c1
InChi:	InChI=1S/C14H22N4O2/c1-15-9-13(19)17-7-11-4-3-5-12(6-11)8-18-14(20)10-16-2/h3-6,15-16H,7-10H2,1-2H3,(H,17,19)(H,18,20)
Definition date:	2019-10-08
Last modified:	2024-09-27
Release date:	2020-01-29
Identifier:	2-(methylamino)-~{N}-[[3-[[2-(methylamino)ethanoylamino]methyl]phenyl]methyl]ethanamide

TKG

TKG
Name:	1-[[6-(1-$l^{1}-oxidanylethyl)-4-$l^{3}-oxidanylidene-2,3,6,8~{a}-tetrahydropteridin-2-yl]-$l^{2}-azanyl]ethanone
Formula:	C10 H9 N5 O3
SMILES:	C(C)(NC1=Nc2c(C(=O)N1)nc(cn2)C(C)=O)=O
InChi:	InChI=1S/C10H9N5O3/c1-4(16)6-3-11-8-7(13-6)9(18)15-10(14-8)12-5(2)17/h3H,1-2H3,(H2,11,12,14,15,17,18)
Definition date:	2020-03-24
Last modified:	2024-09-27
Release date:	2020-08-05
Identifier:	N-(6-acetyl-4-oxo-3,4-dihydropteridin-2-yl)acetamide

TKH

TKH
Name:	[4-[2-[2,4-bis(fluoranyl)phenyl]imidazol-1-yl]-2-bromanyl-phenyl]methanol
Formula:	C16 H9 Br F2 N2 O
SMILES:	Fc1ccc(c(F)c1)c2nccn2c3ccc(C=O)c(Br)c3
InChi:	InChI=1S/C16H9BrF2N2O/c17-14-8-12(3-1-10(14)9-22)21-6-5-20-16(21)13-4-2-11(18)7-15(13)19/h1-9H
Definition date:	2021-01-05
Last modified:	2024-09-27
Release date:	2021-06-16
Identifier:	4-[2-[2,4-bis(fluoranyl)phenyl]imidazol-1-yl]-2-bromanyl-benzaldehyde

QDD

QDD
Name:	2-(8-azanyl-2-methanoyl-quinolin-4-yl)ethanoic acid
Formula:	C12 H10 N2 O4
SMILES:	Nc1cccc2c(CC(O)=O)cc(nc12)C(O)=O
InChi:	InChI=1S/C12H10N2O4/c13-8-3-1-2-7-6(5-10(15)16)4-9(12(17)18)14-11(7)8/h1-4H,5,13H2,(H,15,16)(H,17,18)
Definition date:	2018-10-24
Last modified:	2024-09-27
Release date:	2019-09-18
Identifier:	8-azanyl-4-(2-hydroxy-2-oxoethyl)quinoline-2-carboxylic acid

TKI

TKI
Name:	2-[(4,6-diethyl-1,3,5-triazin-2-yl)-methyl-amino]ethanoic acid
Formula:	C10 H16 N4 O2
SMILES:	CCc1nc(CC)nc(n1)N(C)CC(O)=O
InChi:	InChI=1S/C10H16N4O2/c1-4-7-11-8(5-2)13-10(12-7)14(3)6-9(15)16/h4-6H2,1-3H3,(H,15,16)
Synonyms:	2-(N-methyl-N-(4,6-divinyl-1,3,5-triazin-2-yl)amino)acetic acid (precursor)
Definition date:	2023-01-06
Last modified:	2024-09-27
Release date:	2023-11-29
Identifier:	2-[(4,6-diethyl-1,3,5-triazin-2-yl)-methyl-amino]ethanoic acid

PIP

PIP
Name:	PIPERIDINE
Formula:	C5 H11 N
SMILES:	N1CCCCC1
InChi:	InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	piperidine

SRB

SRB
Name:	L-1-NAPHTHYL-2-ACETAMIDO-ETHANE BORONIC ACID
Formula:	C14 H17 B N O4
SMILES:	O=C(NC([B-](O)(O)O)Cc2cccc1ccccc12)C
InChi:	InChI=1S/C14H17BNO4/c1-10(17)16-14(15(18,19)20)9-12-7-4-6-11-5-2-3-8-13(11)12/h2-8,14,18-20H,9H2,1H3,(H,16,17)/q-1/t14-/m0/s1
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	[(1R)-1-(acetylamino)-2-naphthalen-1-ylethyl](trihydroxy)borate(1-)

OPE

OPE
Name:	PHOSPHORIC ACID MONO-(2-AMINO-ETHYL) ESTER
Formula:	C2 H8 N O4 P
SMILES:	O=P(O)(O)OCCN
InChi:	InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)
Synonyms:	COLAMINE PHOSPHORIC ACID
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	2-aminoethyl dihydrogen phosphate

TKK

TKK
Name:	1-(3-bromanyl-4-methyl-phenyl)-2-(2-bromophenyl)imidazole
Formula:	C16 H10 Br2 N2 O
SMILES:	Brc1ccccc1c2nccn2c3ccc(C=O)c(Br)c3
InChi:	InChI=1S/C16H10Br2N2O/c17-14-4-2-1-3-13(14)16-19-7-8-20(16)12-6-5-11(10-21)15(18)9-12/h1-10H
Definition date:	2021-01-06
Last modified:	2024-09-27
Release date:	2021-06-16
Identifier:	2-bromanyl-4-[2-(2-bromophenyl)imidazol-1-yl]benzaldehyde

SRD

SRD
Name:	D-1-NAPHTHYL-2-ACETAMIDO-ETHANE BORONIC ACID
Formula:	C14 H17 B N O4
SMILES:	O=C(NC([B-](O)(O)O)Cc2cccc1ccccc12)C
InChi:	InChI=1S/C14H17BNO4/c1-10(17)16-14(15(18,19)20)9-12-7-4-6-11-5-2-3-8-13(11)12/h2-8,14,18-20H,9H2,1H3,(H,16,17)/q-1/t14-/m1/s1
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	[(1S)-1-(acetylamino)-2-naphthalen-1-ylethyl](trihydroxy)borate(1-)

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

8Y0

8Y0
Name:	(E)-N-[(3E)-2-oxo-16-(8-{6-[(trifluoroacetyl)amino]hexanoyl}-8,9-dihydro-1H-dibenzo[b,f][1,2,3]triazolo[4,5-d]azocin-1-yl)hexadec-3-en-1-ylidene]glycine
Formula:	C41 H51 F3 N6 O5
SMILES:	OC(=O)CN=CC(=O)C=CCCCCCCCCCCCCn1nnc2c3ccccc3N(Cc4ccccc4c12)C(=O)CCCCCNC(=O)C(F)(F)F
InChi:	InChI=1S/C41H51F3N6O5/c42-41(43,44)40(55)46-26-18-11-13-25-36(52)49-30-31-20-14-15-22-33(31)39-38(34-23-16-17-24-35(34)49)47-48-50(39)27-19-10-8-6-4-2-1-3-5-7-9-12-21-32(51)28-45-29-37(53)54/h12,14-17,20-24,28H,1-11,13,18-19,25-27,29-30H2,(H,46,55)(H,53,54)/b21-12+,45-28+
Definition date:	2017-11-06
Last modified:	2024-09-27
Release date:	2017-11-22

SRG

SRG
Name:	(2S)-2-[[(2S)-1-[[(5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-3-methyl-1-oxo-butan-2-yl]carbamoylamino]-3-methyl-butanoic acid
Formula:	C24 H39 N5 O6
SMILES:	O=C(O)C(NC(=O)NC(C(=O)NC1C(=O)NC(C=CC(=O)NCCC=C1)C(C)C)C(C)C)C(C)C
InChi:	InChI=1S/C24H39N5O6/c1-13(2)16-10-11-18(30)25-12-8-7-9-17(21(31)26-16)27-22(32)19(14(3)4)28-24(35)29-20(15(5)6)23(33)34/h7,9-11,13-17,19-20H,8,12H2,1-6H3,(H,25,30)(H,26,31)(H,27,32)(H,33,34)(H2,28,29,35)/b9-7+,11-10?/t16-,17+,19+,20+/m1/s1
Synonyms:	Syringolin A
Definition date:	2007-11-20
Last modified:	2024-09-27
Identifier:	N-{[(1S)-2-methyl-1-{[(3E,5S,8S,9E)-5-(1-methylethyl)-2,7-dioxo-1,6-diazacyclododeca-3,9-dien-8-yl]carbamoyl}propyl]carbamoyl}-L-valine

PIV

PIV
Name:	PIVALIC ACID
Formula:	C5 H10 O2
SMILES:	O=C(O)C(C)(C)C
InChi:	InChI=1S/C5H10O2/c1-5(2,3)4(6)7/h1-3H3,(H,6,7)
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	2,2-dimethylpropanoic acid

SRH

SRH
Name:	ethyl 4-(2,3-dihydroindol-1-yl)-4-oxidanylidene-butanoate
Formula:	C14 H17 N O3
SMILES:	CCOC(=O)CCC(=O)N1CCc2ccccc12
InChi:	InChI=1S/C14H17NO3/c1-2-18-14(17)8-7-13(16)15-10-9-11-5-3-4-6-12(11)15/h3-6H,2,7-10H2,1H3
Definition date:	2020-11-30
Last modified:	2024-09-27
Release date:	2021-08-04
Identifier:	ethyl 4-(2,3-dihydroindol-1-yl)-4-oxidanylidene-butanoate

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

N29

N29
Name:	~{N}-(5-methyl-1,2-oxazol-3-yl)propanamide
Formula:	C7 H10 N2 O2
SMILES:	CCC(=O)Nc1cc(C)on1
InChi:	InChI=1S/C7H10N2O2/c1-3-7(10)8-6-4-5(2)11-9-6/h4H,3H2,1-2H3,(H,8,9,10)
Definition date:	2022-08-11
Last modified:	2024-09-27
Release date:	2022-09-28
Identifier:	~{N}-(5-methyl-1,2-oxazol-3-yl)propanamide

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