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40O

40O
Name:	(1R,2R)-cyclohexane-1,2-diol
Formula:	C6 H12 O2
SMILES:	OC1CCCCC1O
InChi:	InChI=1S/C6H12O2/c7-5-3-1-2-4-6(5)8/h5-8H,1-4H2/t5-,6-/m1/s1
Definition date:	2015-01-06
Last modified:	2024-09-27
Release date:	2015-07-15
Identifier:	(1R,2R)-cyclohexane-1,2-diol

40T

40T
Name:	N-[(2S)-2-aminopropyl]-N-[(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetyl]glycine
Formula:	C12 H18 N4 O5
SMILES:	O=C(N(CC(=O)O)CC(N)C)CN1C=C(C(=O)NC1=O)C
InChi:	InChI=1S/C12H18N4O5/c1-7-3-16(12(21)14-11(7)20)5-9(17)15(4-8(2)13)6-10(18)19/h3,8H,4-6,13H2,1-2H3,(H,18,19)(H,14,20,21)/t8-/m0/s1
Definition date:	2010-04-26
Last modified:	2024-09-27
Identifier:	N-[(2S)-2-aminopropyl]-N-[(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetyl]glycine

QEW

QEW
Name:	1-[6-(6-methoxyisoquinolin-7-yl)-1,3-benzothiazol-2-yl]-3-(2-oxidanylideneethyl)urea
Formula:	C20 H16 N4 O3 S
SMILES:	COc1cc2ccncc2cc1c3ccc4nc(NC(=O)NCC=O)sc4c3
InChi:	InChI=1S/C20H16N4O3S/c1-27-17-9-12-4-5-21-11-14(12)8-15(17)13-2-3-16-18(10-13)28-20(23-16)24-19(26)22-6-7-25/h2-5,7-11H,6H2,1H3,(H2,22,23,24,26)
Definition date:	2022-10-26
Last modified:	2024-09-27
Release date:	2023-03-01
Identifier:	1-[6-(6-methoxyisoquinolin-7-yl)-1,3-benzothiazol-2-yl]-3-(2-oxidanylideneethyl)urea

QF0

QF0
Name:	(3S)-3-amino-4-(naphthalen-2-yl)butanoic acid
Formula:	C14 H15 N O2
SMILES:	O=C(O)CC(N)Cc1ccc2ccccc2c1
InChi:	InChI=1S/C14H15NO2/c15-13(9-14(16)17)8-10-5-6-11-3-1-2-4-12(11)7-10/h1-7,13H,8-9,15H2,(H,16,17)/t13-/m0/s1
Definition date:	2022-06-07
Last modified:	2024-09-27
Release date:	2023-06-14
Identifier:	(3S)-3-amino-4-(naphthalen-2-yl)butanoic acid

412

412
Name:	(R)-1-(4-(4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL)PHENETHYL)GUANIDINE
Formula:	C12 H18 B N3 O3
SMILES:	OCC1OB(OC1)c2ccc(cc2)CCNC(=[N@H])N
InChi:	InChI=1S/C12H18BN3O3/c14-12(15)16-6-5-9-1-3-10(4-2-9)13-18-8-11(7-17)19-13/h1-4,11,17H,5-8H2,(H4,14,15,16)/t11-/m1/s1
Definition date:	2005-06-02
Last modified:	2024-09-27
Identifier:	1-(2-{4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl}ethyl)guanidine

QFG

QFG
Name:	{(4E)-2-[(1E)-4-amino-4-oxobutanimidoyl]-4-benzylidene-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid
Formula:	C16 H16 N4 O4
SMILES:	O=C1C(N=C(C(=[N@H])CCC(=O)N)N1CC(=O)O)=C/c2ccccc2
InChi:	InChI=1S/C16H16N4O4/c17-11(6-7-13(18)21)15-19-12(8-10-4-2-1-3-5-10)16(24)20(15)9-14(22)23/h1-5,8,17H,6-7,9H2,(H2,18,21)(H,22,23)/b12-8+,17-11+
Synonyms:	CHROMOPHORE (GLN-PHE-GLY)
Definition date:	2011-10-13
Last modified:	2024-09-27
Identifier:	{(4E)-2-[(1E)-4-amino-4-oxobutanimidoyl]-4-benzylidene-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid

41H

41H
Name:	(betaS)-beta-methyl-L-phenylalanine
Formula:	C10 H13 N O2
SMILES:	O=C(O)C(N)C(c1ccccc1)C
InChi:	InChI=1S/C10H13NO2/c1-7(9(11)10(12)13)8-5-3-2-4-6-8/h2-7,9H,11H2,1H3,(H,12,13)/t7-,9-/m0/s1
Definition date:	2015-01-09
Last modified:	2024-09-27
Release date:	2016-02-03
Identifier:	(betaS)-beta-methyl-L-phenylalanine

41Q

41Q
Name:	4-imino-L-homoserine
Formula:	C4 H8 N2 O3
SMILES:	O=C(O)C(N)CC(=[N@H])O
InChi:	InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1
Definition date:	2015-01-15
Last modified:	2024-09-27
Release date:	2015-10-07
Identifier:	4-imino-L-homoserine

T9M

T9M
Name:	N~2~-acetyl-N-prop-2-en-1-yl-D-allothreoninamide
Formula:	C9 H16 N2 O3
SMILES:	N(C(C)=O)C(C(=O)NCC=C)C(C)O
InChi:	InChI=1S/C9H16N2O3/c1-4-5-10-9(14)8(6(2)12)11-7(3)13/h4,6,8,12H,1,5H2,2-3H3,(H,10,14)(H,11,13)/t6-,8+/m0/s1
Definition date:	2020-03-18
Last modified:	2024-09-27
Release date:	2020-04-15
Identifier:	N~2~-acetyl-N-prop-2-en-1-yl-D-allothreoninamide

420

420
Name:	N-[2-({[5-(DIMETHYLAMINO)NAPHTHALEN-1-YL]SULFONYL}AMINO)ETHYL]-2-IODOACETAMIDE
Formula:	C16 H20 I N3 O3 S
SMILES:	ICC(=O)NCCNS(=O)(=O)c1cccc2c1cccc2N(C)C
InChi:	InChI=1S/C16H20IN3O3S/c1-20(2)14-7-3-6-13-12(14)5-4-8-15(13)24(22,23)19-10-9-18-16(21)11-17/h3-8,19H,9-11H2,1-2H3,(H,18,21)
Definition date:	2009-10-19
Last modified:	2024-09-27
Identifier:	N-[2-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)ethyl]-2-iodoacetamide

T9P

T9P
Name:	N~2~-acetyl-N~1~-prop-2-en-1-yl-L-aspartamide
Formula:	C9 H15 N3 O3
SMILES:	N(C(CC(N)=O)C(NCC=C)=O)C(C)=O
InChi:	InChI=1S/C9H15N3O3/c1-3-4-11-9(15)7(5-8(10)14)12-6(2)13/h3,7H,1,4-5H2,2H3,(H2,10,14)(H,11,15)(H,12,13)/t7-/m0/s1
Definition date:	2020-03-18
Last modified:	2024-09-27
Release date:	2020-04-15
Identifier:	N~2~-acetyl-N~1~-prop-2-en-1-yl-L-aspartamide

424

424
Name:	(2S,4R)-1-[1-(4-chlorophenyl)cyclopropyl]carbonyl-4-(2-chlorophenyl)sulfonyl-N-[1-(iminomethyl)cyclopropyl]pyrrolidine-2-carboxamide
Formula:	C25 H25 Cl2 N3 O4 S
SMILES:	O=S(=O)(c1ccccc1Cl)C5CC(C(=O)NC2(C=[N@H])CC2)N(C(=O)C4(c3ccc(Cl)cc3)CC4)C5
InChi:	InChI=1S/C25H25Cl2N3O4S/c26-17-7-5-16(6-8-17)25(11-12-25)23(32)30-14-18(35(33,34)21-4-2-1-3-19(21)27)13-20(30)22(31)29-24(15-28)9-10-24/h1-8,15,18,20,28H,9-14H2,(H,29,31)/b28-15+/t18-,20+/m1/s1
Definition date:	2010-10-15
Last modified:	2024-09-27
Identifier:	(4R)-1-{[1-(4-chlorophenyl)cyclopropyl]carbonyl}-4-[(2-chlorophenyl)sulfonyl]-N-{1-[(E)-iminomethyl]cyclopropyl}-L-prolinamide

427

427
Name:	(R)-1-(4-(4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL)PHENYL)GUANIDINE
Formula:	C10 H14 B N3 O3
SMILES:	OCC1OB(OC1)c2ccc(NC(=[N@H])N)cc2
InChi:	InChI=1S/C10H14BN3O3/c12-10(13)14-8-3-1-7(2-4-8)11-16-6-9(5-15)17-11/h1-4,9,15H,5-6H2,(H4,12,13,14)/t9-/m1/s1
Definition date:	2005-06-02
Last modified:	2024-09-27
Identifier:	1-{4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl}guanidine

TA1

TA1
Name:	TAXOL
Formula:	C47 H51 N O14
SMILES:	O=C(c1ccccc1)NC(c2ccccc2)C(O)C(=O)OC5C(=C4C(OC(=O)C)C(=O)C7(C(C(OC(=O)c3ccccc3)C(O)(C4(C)C)C5)C6(OC(=O)C)C(OC6)CC7O)C)C
InChi:	InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1
Definition date:	2001-07-05
Last modified:	2024-09-27
Identifier:	(2beta,5beta,7alpha,8alpha,10alpha,13alpha)-4,10-bis(acetyloxy)-1,7-dihydroxy-13-({(2R,3S)-2-hydroxy-3-phenyl-3-[(phenylcarbonyl)amino]propanoyl}oxy)-9-oxo-5,20-epoxytax-11-en-2-yl benzoate

TA2

TA2
Name:	(2R,3S)-3-AMINO-3-PHENYLPROPANE-1,2-DIOL
Formula:	C9 H11 N O3
SMILES:	OCC(O)C(N)c1ccccc1
InChi:	InChI=1S/C9H11NO3/c10-7(8(11)9(12)13)6-4-2-1-3-5-6/h1-5,7-8,11H,10H2,(H,12,13)/t7-,8+/m0/s1
Definition date:	2006-09-22
Last modified:	2024-09-27
Identifier:	(2R,3S)-3-amino-3-phenylpropane-1,2-diol

TA4

TA4
Name:	(S)-2-[4-(AMINOMETHYL)-1H-1,2,3-TRIAZOL-1-YL]-4-METHYLPENTANOIC ACID
Formula:	C9 H16 N4 O2
SMILES:	O=C(O)C(n1nnc(c1)CN)CC(C)C
InChi:	InChI=1S/C9H16N4O2/c1-6(2)3-8(9(14)15)13-5-7(4-10)11-12-13/h5-6,8H,3-4,10H2,1-2H3,(H,14,15)/t8-/m0/s1
Definition date:	2004-08-13
Last modified:	2024-09-27
Identifier:	(2S)-2-[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]-4-methylpentanoic acid

TAJ

TAJ
Name:	taccalonolide AJ
Formula:	C34 H46 O14
SMILES:	C[CH]1C[C]2(O)OC(=O)[C](C)(O)[C]2(C)[CH]3[CH](O)[CH]4[CH]5[CH](O)C(=O)[CH]6C[CH]7O[CH]7[CH](OC(C)=O)[C]6(C)[CH]5[CH](OC(C)=O)[CH](OC(C)=O)[C]4(C)[CH]13
InChi:	InChI=1S/C34H46O14/c1-11-10-34(43)32(7,33(8,42)29(41)48-34)21-18(11)31(6)19(24(21)40)17-20(26(44-12(2)35)28(31)46-14(4)37)30(5)15(22(38)23(17)39)9-16-25(47-16)27(30)45-13(3)36/h11,15-21,23-28,39-40,42-43H,9-10H2,1-8H3/t11-,15-,16+,17+,18+,19-,20-,21+,23-,24-,25+,26+,27+,28+,30+,31-,32+,33-,34+/m1/s1
Definition date:	2015-12-01
Last modified:	2024-09-27
Release date:	2017-01-11

42X

42X
Name:	N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-[2-(propanoylamino)ethyl]-beta-alaninamide
Formula:	C14 H28 N3 O8 P
SMILES:	O=P(OCC(C(O)C(=O)NCCC(=O)NCCNC(=O)CC)(C)C)(O)O
InChi:	InChI=1S/C14H28N3O8P/c1-4-10(18)15-7-8-16-11(19)5-6-17-13(21)12(20)14(2,3)9-25-26(22,23)24/h12,20H,4-9H2,1-3H3,(H,15,18)(H,16,19)(H,17,21)(H2,22,23,24)/t12-/m0/s1
Definition date:	2015-01-23
Last modified:	2024-09-27
Release date:	2016-01-27
Identifier:	N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-[2-(propanoylamino)ethyl]-beta-alaninamide

42Y

42Y
Name:	O-propanoyl-L-serine
Formula:	C6 H11 N O4
SMILES:	O=C(OCC(C(=O)O)N)CC
InChi:	InChI=1S/C6H11NO4/c1-2-5(8)11-3-4(7)6(9)10/h4H,2-3,7H2,1H3,(H,9,10)/t4-/m0/s1
Definition date:	2015-01-23
Last modified:	2024-09-27
Release date:	2016-01-27
Identifier:	O-propanoyl-L-serine

432

432
Name:	O-butanoyl-L-serine
Formula:	C7 H13 N O4
SMILES:	O=C(OCC(C(=O)O)N)CCC
InChi:	InChI=1S/C7H13NO4/c1-2-3-6(9)12-4-5(8)7(10)11/h5H,2-4,8H2,1H3,(H,10,11)/t5-/m0/s1
Definition date:	2015-01-23
Last modified:	2024-09-27
Release date:	2016-01-27
Identifier:	O-butanoyl-L-serine

TAR

TAR
Name:	D(-)-TARTARIC ACID
Formula:	C4 H6 O6
SMILES:	O=C(O)C(O)C(O)C(=O)O
InChi:	InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m0/s1
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	(2S,3S)-2,3-dihydroxybutanedioic acid

TAU

TAU
Name:	2-AMINOETHANESULFONIC ACID
Formula:	C2 H7 N O3 S
SMILES:	O=S(=O)(O)CCN
InChi:	InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)
Definition date:	2001-12-05
Last modified:	2024-09-27
Identifier:	2-aminoethanesulfonic acid

TB2

TB2
Name:	(4-tert-butylphenyl)acetaldehyde
Formula:	C12 H16 O
SMILES:	O=CCc1ccc(cc1)C(C)(C)C
InChi:	InChI=1S/C12H16O/c1-12(2,3)11-6-4-10(5-7-11)8-9-13/h4-7,9H,8H2,1-3H3
Definition date:	2011-03-16
Last modified:	2024-09-27
Identifier:	(4-tert-butylphenyl)acetaldehyde

TBE

TBE
Name:	TAZOBACTAM INTERMEDIATE
Formula:	C10 H14 N4 O5 S
SMILES:	O=S(=O)C(Cn1nncc1)(C)C(C(=O)O)N/C=CC=O
InChi:	InChI=1S/C10H14N4O5S/c1-10(20(18)19,7-14-5-4-12-13-14)8(9(16)17)11-3-2-6-15/h2-6,8,11,20H,7H2,1H3,(H,16,17)/b3-2-/t8-,10-/m0/s1
Definition date:	2004-07-28
Last modified:	2024-09-27
Identifier:	(3S)-3-(dioxidosulfanyl)-N-[(1Z)-3-oxoprop-1-en-1-yl]-4-(1H-1,2,3-triazol-1-yl)-D-valine

TBF

TBF
Name:	TERT-BUTYL FORMATE
Formula:	C5 H10 O2
SMILES:	O=COC(C)(C)C
InChi:	InChI=1S/C5H10O2/c1-5(2,3)7-4-6/h4H,1-3H3
Synonyms:	TERTIARY BUTOXY CARBONYL
Definition date:	2003-12-18
Last modified:	2024-09-27
Identifier:	tert-butyl formate

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