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NEN

NEN
Name:	1-ETHYL-PYRROLIDINE-2,5-DIONE
Formula:	C6 H9 N O2
SMILES:	O=C1N(C(=O)CC1)CC
InChi:	InChI=1S/C6H9NO2/c1-2-7-5(8)3-4-6(7)9/h2-4H2,1H3
Definition date:	1999-08-17
Last modified:	2024-09-27
Identifier:	1-ethylpyrrolidine-2,5-dione

TWZ

TWZ
Name:	ExoSTWZ molecular tweezer
Formula:	C48 H39 N3 O10 P2
SMILES:	OC(=O)Cn1cc(CCO[P](O)(=O)Oc2c3[CH]4C[CH](c5cc6[CH]7C[CH](c8ccccc78)c6cc45)c3c(O[P](O)(O)=O)c9[CH]%10C[CH](c%11cc%12[CH]%13C[CH](c%14ccccc%13%14)c%12cc%10%11)c29)nn1
InChi:	InChI=1S/C48H39N3O10P2/c52-42(53)20-51-19-21(49-50-51)9-10-59-63(57,58)61-48-45-40-17-38(34-13-30-26-11-28(32(30)15-36(34)40)24-7-3-1-5-22(24)26)43(45)47(60-62(54,55)56)44-39-18-41(46(44)48)37-16-33-29-12-27(31(33)14-35(37)39)23-6-2-4-8-25(23)29/h1-8,13-16,19,26-29,38-41H,9-12,17-18,20H2,(H,52,53)(H,57,58)(H2,54,55,56)/t26-,27+,28+,29-,38-,39+,40+,41-
Definition date:	2020-03-02
Last modified:	2024-09-27
Release date:	2021-03-31

RGI

RGI
Name:	METHYLCARBAMIC ACID
Formula:	C2 H5 N O2
SMILES:	O=C(O)NC
InChi:	InChI=1S/C2H5NO2/c1-3-2(4)5/h3H,1H3,(H,4,5)
Definition date:	2002-06-19
Last modified:	2024-09-27
Identifier:	methylcarbamic acid

TIS

TIS
Name:	O-(1,1-dihydroxyethyl)-L-serine
Formula:	C5 H11 N O5
SMILES:	O=C(O)C(N)COC(O)(O)C
InChi:	InChI=1S/C5H11NO5/c1-5(9,10)11-2-3(6)4(7)8/h3,9-10H,2,6H2,1H3,(H,7,8)/t3-/m0/s1
Definition date:	2009-01-28
Last modified:	2024-09-27
Identifier:	O-(1,1-dihydroxyethyl)-L-serine

P18

P18
Name:	3-hydroxy-1-phenylpropan-1-one
Formula:	C9 H10 O2
SMILES:	O=C(c1ccccc1)CCO
InChi:	InChI=1S/C9H10O2/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5,10H,6-7H2
Definition date:	2012-08-02
Last modified:	2024-09-27
Release date:	2013-01-11
Identifier:	3-hydroxy-1-phenylpropan-1-one

R2T

R2T
Name:	beta,gamma-dihydroxyglutamine
Formula:	C5 H10 N2 O5
SMILES:	O=C(N)C(O)C(O)C(C(=O)O)N
InChi:	InChI=1S/C5H10N2O5/c6-1(5(11)12)2(8)3(9)4(7)10/h1-3,8-9H,6H2,(H2,7,10)(H,11,12)/t1-,2+,3-/m0/s1
Definition date:	2014-01-29
Last modified:	2024-09-27
Release date:	2014-05-07
Identifier:	(2S,3R,4S)-2,5-diamino-3,4-dihydroxy-5-oxopentanoic acid (non-preferred name)

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

RGL

RGL
Name:	ARGINAL
Formula:	C6 H15 N4 O
SMILES:	O=CC(N)CCCNC(=[NH2+])N
InChi:	InChI=1S/C6H14N4O/c7-5(4-11)2-1-3-10-6(8)9/h4-5H,1-3,7H2,(H4,8,9,10)/p+1/t5-/m0/s1
Definition date:	2010-05-18
Last modified:	2024-09-27
Identifier:	amino{[(4S)-4-amino-5-oxopentyl]amino}methaniminium

5OL

5OL
Name:	N~6~-(1,1-dihydroxyethyl)-L-lysine
Formula:	C8 H18 N2 O4
SMILES:	C(CCCCNC(C)(O)O)(C(=O)O)N
InChi:	InChI=1S/C8H18N2O4/c1-8(13,14)10-5-3-2-4-6(9)7(11)12/h6,10,13-14H,2-5,9H2,1H3,(H,11,12)/t6-/m0/s1
Definition date:	2015-10-29
Last modified:	2024-09-27
Release date:	2016-07-27
Identifier:	N~6~-(1,1-dihydroxyethyl)-L-lysine

1RG

1RG
Name:	(4R,5S)-3-({(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl}sulfanyl)-5-[(1S,2R)-1-formyl-2-hydroxypropyl]-4-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid
Formula:	C22 H27 N3 O7 S
SMILES:	O=C(O)c1cc(ccc1)NC(=O)C3NCC(SC2=C(C(=O)O)NC(C2C)C(C=O)C(O)C)C3
InChi:	InChI=1S/C22H27N3O7S/c1-10-17(15(9-26)11(2)27)25-18(22(31)32)19(10)33-14-7-16(23-8-14)20(28)24-13-5-3-4-12(6-13)21(29)30/h3-6,9-11,14-17,23,25,27H,7-8H2,1-2H3,(H,24,28)(H,29,30)(H,31,32)/t10-,11-,14+,15-,16+,17-/m1/s1
Synonyms:	ERTAPENEM, bound form PRE-ISOMERIZED
Definition date:	2009-10-19
Last modified:	2024-09-27
Identifier:	(4R,5S)-3-({(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl}sulfanyl)-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid

NEQ

NEQ
Name:	N-ETHYLMALEIMIDE
Formula:	C6 H7 N O2
SMILES:	O=C1C=CC(=O)N1CC
InChi:	InChI=1S/C6H7NO2/c1-2-7-5(8)3-4-6(7)9/h3-4H,2H2,1H3
Definition date:	2000-11-28
Last modified:	2024-09-27
Identifier:	1-ethyl-1H-pyrrole-2,5-dione

TX2

TX2
Name:	5'-O-{(R)-hydroxy[(2-sulfanylethyl)amino]phosphoryl}thymidine
Formula:	C12 H20 N3 O7 P S
SMILES:	O=P(O)(OCC2OC(N1C(=O)NC(=O)C(=C1)C)CC2O)NCCS
InChi:	InChI=1S/C12H20N3O7PS/c1-7-5-15(12(18)14-11(7)17)10-4-8(16)9(22-10)6-21-23(19,20)13-2-3-24/h5,8-10,16,24H,2-4,6H2,1H3,(H2,13,19,20)(H,14,17,18)/t8-,9+,10+/m0/s1
Definition date:	2009-10-01
Last modified:	2024-09-27
Identifier:	5'-O-{(R)-hydroxy[(2-sulfanylethyl)amino]phosphoryl}thymidine

5OM

5OM
Name:	(2S)-2-amino-8,8-dihydroxy-8-[(2S)-oxiran-2-yl]octanoic acid
Formula:	C10 H19 N O5
SMILES:	OC(CCCCCC(N)C(=O)O)(O)C1OC1
InChi:	InChI=1S/C10H19NO5/c11-7(9(12)13)4-2-1-3-5-10(14,15)8-6-16-8/h7-8,14-15H,1-6,11H2,(H,12,13)/t7-,8-/m0/s1
Definition date:	2015-10-29
Last modified:	2024-09-27
Release date:	2016-07-27
Identifier:	(2S)-2-amino-8,8-dihydroxy-8-[(2S)-oxiran-2-yl]octanoic acid

TX6

TX6
Name:	(6aS,7S,10aS)-8-hydroxy-4-methoxy-2,7,10a-trimethyl-5,6,6a,7,10,10a-hexahydrobenzo[h]quinazoline-9-carbonitrile
Formula:	C17 H21 N3 O2
SMILES:	N#CC1=C(C(C3C(C1)(C)c2nc(C)nc(c2CC3)OC)C)O
InChi:	InChI=1S/C17H21N3O2/c1-9-13-6-5-12-15(19-10(2)20-16(12)22-4)17(13,3)7-11(8-18)14(9)21/h9,13,21H,5-7H2,1-4H3/t9-,13-,17-/m0/s1
Definition date:	2015-08-20
Last modified:	2024-09-27
Release date:	2016-08-10
Identifier:	(6aS,7S,10aS)-8-hydroxy-4-methoxy-2,7,10a-trimethyl-5,6,6a,7,10,10a-hexahydrobenzo[h]quinazoline-9-carbonitrile

PH6

PH6
Name:	(4S)-4-cyclohexyl-L-proline
Formula:	C11 H19 N O2
SMILES:	O=C(O)C2NCC(C1CCCCC1)C2
InChi:	InChI=1S/C11H19NO2/c13-11(14)10-6-9(7-12-10)8-4-2-1-3-5-8/h8-10,12H,1-7H2,(H,13,14)/t9-,10+/m1/s1
Definition date:	2015-02-06
Last modified:	2024-09-27
Release date:	2015-06-03
Identifier:	(4S)-4-cyclohexyl-L-proline

RGP

RGP
Name:	GAMMA-GLUTAMYL PHOSPHATE
Formula:	C5 H10 N O7 P
SMILES:	O=C(OP(=O)(O)O)CCC(C(=O)O)N
InChi:	InChI=1S/C5H10NO7P/c6-3(5(8)9)1-2-4(7)13-14(10,11)12/h3H,1-2,6H2,(H,8,9)(H2,10,11,12)/t3-/m1/s1
Synonyms:	5-OXO-5-(PHOSPHONOOXY)-D-NORVALINE
Definition date:	2005-07-20
Last modified:	2024-09-27
Identifier:	5-oxo-5-(phosphonooxy)-D-norvaline

V2E

V2E
Name:	3-morpholin-4-yl-4-nitro-benzaldehyde
Formula:	C11 H12 N2 O4
SMILES:	[O-][N+](=O)c1ccc(C=O)cc1N2CCOCC2
InChi:	InChI=1S/C11H12N2O4/c14-8-9-1-2-10(13(15)16)11(7-9)12-3-5-17-6-4-12/h1-2,7-8H,3-6H2
Definition date:	2021-04-08
Last modified:	2024-09-27
Release date:	2021-06-09
Identifier:	3-morpholin-4-yl-4-nitro-benzaldehyde

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

PH8

PH8
Name:	5-phenyl-L-norvaline
Formula:	C11 H15 N O2
SMILES:	C(O)(=O)C(N)CCCc1ccccc1
InChi:	InChI=1S/C11H15NO2/c12-10(11(13)14)8-4-7-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8,12H2,(H,13,14)/t10-/m0/s1
Definition date:	2015-03-10
Last modified:	2024-09-27
Release date:	2015-04-15
Identifier:	5-phenyl-L-norvaline

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

WCJ

WCJ
Name:	N-{4-[(5P)-4-amino-5-{3-fluoro-4-[(4-methylpyrimidin-2-yl)oxy]phenyl}-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl}-2-methylpropanamide
Formula:	C28 H26 F N7 O2
SMILES:	CC(C)C(=O)Nc1ccc(cc1)c1c(c2c(N)ncnc2n1C)c1ccc(Oc2nc(C)ccn2)c(F)c1
InChi:	InChI=1S/C28H26FN7O2/c1-15(2)27(37)35-19-8-5-17(6-9-19)24-22(23-25(30)32-14-33-26(23)36(24)4)18-7-10-21(20(29)13-18)38-28-31-12-11-16(3)34-28/h5-15H,1-4H3,(H,35,37)(H2,30,32,33)
Definition date:	2023-05-11
Last modified:	2024-09-27
Release date:	2023-06-07
Identifier:	N-{4-[(5P)-4-amino-5-{3-fluoro-4-[(4-methylpyrimidin-2-yl)oxy]phenyl}-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl}-2-methylpropanamide

LCW

LCW
Name:	2-[4-[(6-ethenyl-9~{H}-purin-2-yl)amino]phenyl]ethanamide
Formula:	C15 H14 N6 O
SMILES:	NC(=O)Cc1ccc(Nc2nc3[nH]cnc3c(C=C)n2)cc1
InChi:	InChI=1S/C15H14N6O/c1-2-11-13-14(18-8-17-13)21-15(20-11)19-10-5-3-9(4-6-10)7-12(16)22/h2-6,8H,1,7H2,(H2,16,22)(H2,17,18,19,20,21)
Definition date:	2019-08-05
Last modified:	2024-09-27
Release date:	2020-06-17
Identifier:	2-[4-[(6-ethenyl-9~{H}-purin-2-yl)amino]phenyl]ethanamide

PHA

PHA
Name:	PHENYLALANINAL
Formula:	C9 H11 N O
SMILES:	O=CC(N)Cc1ccccc1
InChi:	InChI=1S/C9H11NO/c10-9(7-11)6-8-4-2-1-3-5-8/h1-5,7,9H,6,10H2/t9-/m0/s1
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	(2S)-2-amino-3-phenylpropanal

WCM

WCM
Name:	(2S)-2-amino-3-(biphenyl-4-yl)-N-methyl-N-[(2S)-1-oxopropan-2-yl]propanamide (non-preferred name)
Formula:	C19 H22 N2 O3
SMILES:	C(C(Cc2ccc(c1ccccc1)cc2)N)(N(C(C)C(O)=O)C)=O
InChi:	InChI=1S/C19H22N2O3/c1-13(19(23)24)21(2)18(22)17(20)12-14-8-10-16(11-9-14)15-6-4-3-5-7-15/h3-11,13,17H,12,20H2,1-2H3,(H,23,24)/t13-,17-/m0/s1
Definition date:	2020-10-13
Last modified:	2024-09-27
Release date:	2021-11-10
Identifier:	(2S)-2-{[(2S)-2-amino-3-(biphenyl-4-yl)propanoyl](methyl)amino}propanoic acid (non-preferred name)

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