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SOA

SOA
Name:	ISATOIC ANHYDRIDE
Formula:	C7 H9 N O
SMILES:	OCc1ccccc1N
InChi:	InChI=1S/C7H9NO/c8-7-4-2-1-3-6(7)5-9/h1-4,9H,5,8H2
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	(2-aminophenyl)methanol

YOZ

YOZ
Name:	(2S,5R)-5-amino-1-formyl-5-hydroxy-N-(piperidin-4-yl)piperidine-2-carboxamide
Formula:	C12 H22 N4 O3
SMILES:	OC1(N)CCC(C(=O)NC2CCNCC2)N(C=O)C1
InChi:	InChI=1S/C12H22N4O3/c13-12(19)4-1-10(16(7-12)8-17)11(18)15-9-2-5-14-6-3-9/h8-10,14,19H,1-7,13H2,(H,15,18)/t10-,12+/m0/s1
Synonyms:	Relebactam, the acylated, desulfated, imine-hydrolysis intermediate
Definition date:	2023-02-15
Last modified:	2024-09-27
Release date:	2023-08-09
Identifier:	(2S,5R)-5-amino-1-formyl-5-hydroxy-N-(piperidin-4-yl)piperidine-2-carboxamide

OMC

OMC
Name:	O2'-METHYLYCYTIDINE-5'-MONOPHOSPHATE
Formula:	C10 H16 N3 O8 P
SMILES:	O=C1N=C(N)C=CN1C2OC(C(O)C2OC)COP(=O)(O)O
InChi:	InChI=1S/C10H16N3O8P/c1-19-8-7(14)5(4-20-22(16,17)18)21-9(8)13-3-2-6(11)12-10(13)15/h2-3,5,7-9,14H,4H2,1H3,(H2,11,12,15)(H2,16,17,18)/t5-,7-,8-,9-/m1/s1
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	2'-O-methylcytidine 5'-(dihydrogen phosphate)

4HT

4HT
Name:	4-HYDROXYTRYPTOPHAN
Formula:	C11 H12 N2 O3
SMILES:	O=C(O)C(N)Cc2c1c(cccc1O)nc2
InChi:	InChI=1S/C11H12N2O3/c12-7(11(15)16)4-6-5-13-8-2-1-3-9(14)10(6)8/h1-3,5,7,13-14H,4,12H2,(H,15,16)/t7-/m0/s1
Definition date:	2004-01-20
Last modified:	2024-09-27
Identifier:	4-hydroxy-L-tryptophan

X6E

X6E
Name:	2-ethyl-D-norvaline
Formula:	C7 H15 N O2
SMILES:	CCCC(N)(CC)C(=O)O
InChi:	InChI=1S/C7H15NO2/c1-3-5-7(8,4-2)6(9)10/h3-5,8H2,1-2H3,(H,9,10)/t7-/m1/s1
Definition date:	2023-06-02
Last modified:	2024-09-27
Release date:	2023-08-16
Identifier:	2-ethyl-D-norvaline

T2G

T2G
Name:	1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}ethan-1-one
Formula:	C14 H20 N2 O
SMILES:	N2(CCN(Cc1cccc(c1)C)CC2)C(=O)C
InChi:	InChI=1S/C14H20N2O/c1-12-4-3-5-14(10-12)11-15-6-8-16(9-7-15)13(2)17/h3-5,10H,6-9,11H2,1-2H3
Definition date:	2020-03-16
Last modified:	2024-09-27
Release date:	2020-03-25
Identifier:	1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}ethan-1-one

YBZ

YBZ
Name:	(5-phenyl-1,3,4-thiadiazol-2-yl)methanimine
Formula:	C9 H7 N3 S
SMILES:	N=Cc1sc(nn1)c2ccccc2
InChi:	InChI=1S/C9H7N3S/c10-6-8-11-12-9(13-8)7-4-2-1-3-5-7/h1-6,10H/b10-6-
Definition date:	2023-06-13
Last modified:	2024-09-27
Release date:	2023-07-26
Identifier:	(5-phenyl-1,3,4-thiadiazol-2-yl)methanimine

UAL

UAL
Name:	(2Z)-2-amino-3-(carbamoylamino)prop-2-enoic acid
Formula:	C4 H7 N3 O3
SMILES:	NC(=O)NC=C(N)C(O)=O
InChi:	InChI=1S/C4H7N3O3/c5-2(3(8)9)1-7-4(6)10/h1H,5H2,(H,8,9)(H3,6,7,10)/b2-1-
Definition date:	2010-02-05
Last modified:	2024-09-27
Identifier:	(Z)-3-(aminocarbonylamino)-2-azanyl-prop-2-enoic acid

MK7

MK7
Name:	(2S,5R)-1-formyl-N-(piperidin-4-yl)-5-[(sulfooxy)amino]piperidine-2-carboxamide
Formula:	C12 H22 N4 O6 S
SMILES:	O=CN2C(C(=O)NC1CCNCC1)CCC(NOS(=O)(=O)O)C2
InChi:	InChI=1S/C12H22N4O6S/c17-8-16-7-10(15-22-23(19,20)21)1-2-11(16)12(18)14-9-3-5-13-6-4-9/h8-11,13,15H,1-7H2,(H,14,18)(H,19,20,21)/t10-,11+/m1/s1
Synonyms:	MK-7655, bound form
Definition date:	2013-11-27
Last modified:	2024-09-27
Release date:	2014-02-19
Identifier:	(2S,5R)-1-formyl-N-(piperidin-4-yl)-5-[(sulfooxy)amino]piperidine-2-carboxamide

NRL

NRL
Name:	N-[(3R,4R)-4-aminooxolan-3-yl]-N-[(4-amino-2-oxopyrimidin-1(2H)-yl)acetyl]glycine
Formula:	C12 H17 N5 O5
SMILES:	OC(=O)CN(C1COCC1N)C(=O)CN1C=CC(N)=NC1=O
InChi:	InChI=1S/C12H17N5O5/c13-7-5-22-6-8(7)17(4-11(19)20)10(18)3-16-2-1-9(14)15-12(16)21/h1-2,7-8H,3-6,13H2,(H,19,20)(H2,14,15,21)/t7-,8-/m0/s1
Definition date:	2022-04-07
Last modified:	2024-09-27
Release date:	2023-04-05
Identifier:	N-[(3R,4R)-4-aminooxolan-3-yl]-N-[(4-amino-2-oxopyrimidin-1(2H)-yl)acetyl]glycine

T2J

T2J
Name:	1 1-(4-(2-nitrophenyl)piperazin-1-yl)ethan-1-one
Formula:	C12 H15 N3 O3
SMILES:	N2(c1ccccc1[N+]([O-])=O)CCN(CC2)C(=O)C
InChi:	InChI=1S/C12H15N3O3/c1-10(16)13-6-8-14(9-7-13)11-4-2-3-5-12(11)15(17)18/h2-5H,6-9H2,1H3
Definition date:	2020-03-16
Last modified:	2024-09-27
Release date:	2020-03-25
Identifier:	1-[4-(2-nitrophenyl)piperazin-1-yl]ethan-1-one

OMG

OMG
Name:	O2'-METHYLGUANOSINE-5'-MONOPHOSPHATE
Formula:	C11 H16 N5 O8 P
SMILES:	O=C1c2ncn(c2N=C(N)N1)C3OC(C(O)C3OC)COP(=O)(O)O
InChi:	InChI=1S/C11H16N5O8P/c1-22-7-6(17)4(2-23-25(19,20)21)24-10(7)16-3-13-5-8(16)14-11(12)15-9(5)18/h3-4,6-7,10,17H,2H2,1H3,(H2,19,20,21)(H3,12,14,15,18)/t4-,6-,7-,10-/m1/s1
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	2'-O-methylguanosine 5'-(dihydrogen phosphate)

MK8

MK8
Name:	2-methyl-L-norleucine
Formula:	C7 H15 N O2
SMILES:	O=C(O)C(N)(CCCC)C
InChi:	InChI=1S/C7H15NO2/c1-3-4-5-7(2,8)6(9)10/h3-5,8H2,1-2H3,(H,9,10)/t7-/m0/s1
Definition date:	2010-04-16
Last modified:	2024-09-27
Identifier:	2-methyl-L-norleucine

OMH

OMH
Name:	O-[(S)-hydroxy(methoxy)phosphoryl]-L-serine
Formula:	C4 H10 N O6 P
SMILES:	O=P(O)(OC)OCC(N)C(=O)O
InChi:	InChI=1S/C4H10NO6P/c1-10-12(8,9)11-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)(H,8,9)/t3-/m0/s1
Definition date:	2009-02-27
Last modified:	2024-09-27
Identifier:	O-[(S)-hydroxy(methoxy)phosphoryl]-L-serine

KYN

KYN
Name:	(2S)-2-amino-4-(2-aminophenyl)-4-oxobutanoic acid
Formula:	C10 H12 N2 O3
SMILES:	O=C(c1ccccc1N)CC(C(=O)O)N
InChi:	InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1
Synonyms:	L-KYNURENINE
Definition date:	2004-05-16
Last modified:	2024-09-27
Identifier:	(2S)-2-amino-4-(2-aminophenyl)-4-oxobutanoic acid

ZRT

ZRT
Name:	N-[5-{[(4P)-4-{4-[(dimethylamino)methyl]-3-phenyl-1H-pyrazol-1-yl}pyrimidin-2-yl]amino}-4-methoxy-2-(morpholin-4-yl)phenyl]propanamide
Formula:	C30 H36 N8 O3
SMILES:	CN(C)Cc1cn(nc1c1ccccc1)c1nc(ncc1)Nc1cc(NC(=O)CC)c(cc1OC)N1CCOCC1
InChi:	InChI=1S/C30H36N8O3/c1-5-28(39)32-23-17-24(26(40-4)18-25(23)37-13-15-41-16-14-37)33-30-31-12-11-27(34-30)38-20-22(19-36(2)3)29(35-38)21-9-7-6-8-10-21/h6-12,17-18,20H,5,13-16,19H2,1-4H3,(H,32,39)(H,31,33,34)
Synonyms:	lazertinib, bound form
Definition date:	2022-04-18
Last modified:	2024-09-27
Release date:	2022-11-23
Identifier:	N-[5-{[(4P)-4-{4-[(dimethylamino)methyl]-3-phenyl-1H-pyrazol-1-yl}pyrimidin-2-yl]amino}-4-methoxy-2-(morpholin-4-yl)phenyl]propanamide

VVW

VVW
Name:	1-[4-[(1~{R})-1-[3,5-bis(chloranyl)pyridin-4-yl]ethoxy]-5-cyano-pyridin-2-yl]-3-[6-methanoyl-5-[(4-methyl-2-oxidanylidene-piperazin-1-yl)methyl]-3-(2-morpholin-4-ylethoxy)pyridin-2-yl]urea
Formula:	C32 H35 Cl2 N9 O6
SMILES:	C[CH](Oc1cc(NC(=O)Nc2nc(C=O)c(CN3CCN(C)CC3=O)cc2OCCN4CCOCC4)ncc1C#N)c5c(Cl)cncc5Cl
InChi:	InChI=1S/C32H35Cl2N9O6/c1-20(30-23(33)15-36-16-24(30)34)49-26-12-28(37-14-22(26)13-35)39-32(46)40-31-27(48-10-7-42-5-8-47-9-6-42)11-21(25(19-44)38-31)17-43-4-3-41(2)18-29(43)45/h11-12,14-16,19-20H,3-10,17-18H2,1-2H3,(H2,37,38,39,40,46)/t20-/m1/s1
Definition date:	2023-08-22
Last modified:	2024-09-27
Release date:	2024-07-31
Identifier:	1-[4-[(1~{R})-1-[3,5-bis(chloranyl)pyridin-4-yl]ethoxy]-5-cyano-pyridin-2-yl]-3-[6-methanoyl-5-[(4-methyl-2-oxidanylidene-piperazin-1-yl)methyl]-3-(2-morpholin-4-ylethoxy)pyridin-2-yl]urea

T2L

T2L
Name:	(1R,2S,5S)-N-{(1S,2S)-1-(4-fluoro-1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
Formula:	C30 H37 F4 N5 O5 S
SMILES:	FC(F)(F)C(=O)NC(C(=O)N1CC2C(C1C(=O)NC(CC1CCNC1=O)C(O)c1nc3c(F)cccc3s1)C2(C)C)C(C)(C)C
InChi:	InChI=1S/C30H37F4N5O5S/c1-28(2,3)22(38-27(44)30(32,33)34)26(43)39-12-14-18(29(14,4)5)20(39)24(42)36-16(11-13-9-10-35-23(13)41)21(40)25-37-19-15(31)7-6-8-17(19)45-25/h6-8,13-14,16,18,20-22,40H,9-12H2,1-5H3,(H,35,41)(H,36,42)(H,38,44)/t13-,14-,16-,18-,20-,21-,22+/m0/s1
Definition date:	2022-07-15
Last modified:	2024-09-27
Release date:	2022-09-21
Identifier:	(1R,2S,5S)-N-{(1S,2S)-1-(4-fluoro-1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

NRO

NRO
Name:	3-[5-(2-nitropent-1-en-1-yl)furan-2-yl]benzoic acid
Formula:	C16 H15 N O5
SMILES:	[O-][N+](=O)/C(=Cc1oc(cc1)c2cccc(C(=O)O)c2)CCC
InChi:	InChI=1S/C16H15NO5/c1-2-4-13(17(20)21)10-14-7-8-15(22-14)11-5-3-6-12(9-11)16(18)19/h3,5-10H,2,4H2,1H3,(H,18,19)/b13-10-
Definition date:	2008-03-17
Last modified:	2024-09-27
Identifier:	3-{5-[(1Z)-2-nitropent-1-en-1-yl]furan-2-yl}benzoic acid

XYP

XYP
Name:	beta-D-xylopyranose
Formula:	C5 H10 O5
SMILES:	OC1C(O)COC(O)C1O
InChi:	InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5-/m1/s1
Synonyms:	beta-D-xylose
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	beta-D-xylopyranose

KJK

KJK
Name:	(3~{R})-3-[2-[4-(2-azanylethylamino)cyclohexyl]ethanoylamino]-2-oxidanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
Formula:	C19 H28 B N3 O5
SMILES:	NCCN[CH]1CC[CH](CC1)CC(=O)N[CH]2Cc3cccc(C(O)=O)c3OB2O
InChi:	InChI=1S/C19H28BN3O5/c21-8-9-22-14-6-4-12(5-7-14)10-17(24)23-16-11-13-2-1-3-15(19(25)26)18(13)28-20(16)27/h1-3,12,14,16,22,27H,4-11,21H2,(H,23,24)(H,25,26)/t12-,14-,16-/m0/s1
Definition date:	2019-05-24
Last modified:	2024-09-27
Release date:	2019-09-11
Identifier:	(3~{R})-3-[2-[4-(2-azanylethylamino)cyclohexyl]ethanoylamino]-2-oxidanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

NRP

NRP
Name:	{4-[(4-hydroxyphenyl)methylidene]-2-[(1E)-3-methylbutanimidoyl]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid
Formula:	C17 H19 N3 O4
SMILES:	O=C1C(N=C(C(=[N@H])CC(C)C)N1CC(=O)O)=C/c2ccc(O)cc2
InChi:	InChI=1S/C17H19N3O4/c1-10(2)7-13(18)16-19-14(17(24)20(16)9-15(22)23)8-11-3-5-12(21)6-4-11/h3-6,8,10,18,21H,7,9H2,1-2H3,(H,22,23)/b14-8+,18-13+
Synonyms:	CHROMOPHORE (LEU-TYR-GLY)
Definition date:	2010-04-07
Last modified:	2024-09-27
Identifier:	{(4E)-4-(4-hydroxybenzylidene)-2-[(1E)-3-methylbutanimidoyl]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid

T2M

T2M
Name:	TERT-BUTYL 2-CYANO-2-METHYLHYDRAZINECARBOXYLATE
Formula:	C7 H13 N3 O2
SMILES:	O=C(OC(C)(C)C)NN(C#N)C
InChi:	InChI=1S/C7H13N3O2/c1-7(2,3)12-6(11)9-10(4)5-8/h1-4H3,(H,9,11)
Definition date:	2005-02-07
Last modified:	2024-09-27
Identifier:	tert-butyl 2-cyano-2-methylhydrazinecarboxylate

YC5

YC5
Name:	4-azanyl-3-fluoranyl-benzenethiol
Formula:	C6 H6 F N S
SMILES:	Nc1ccc(S)cc1F
InChi:	InChI=1S/C6H6FNS/c7-5-3-4(9)1-2-6(5)8/h1-3,9H,8H2
Definition date:	2023-06-13
Last modified:	2024-09-27
Release date:	2023-06-28
Identifier:	4-azanyl-3-fluoranyl-benzenethiol

XYQ

XYQ
Name:	(2R,3R,4S,5R)-5-({[(R)-{[(R)-{[(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHOXY}(HYDROXY)PHOSPHORYL]OXY}(HYDROXY)PHOSPHORYL]OXY}METHYL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL ACETATE
Formula:	C17 H25 N5 O15 P2
SMILES:	O=C(OC1OC(C(O)C1O)COP(=O)(O)OP(=O)(O)OCC4OC(n2c3ncnc(N)c3nc2)C(O)C4O)C
InChi:	InChI=1S/C17H25N5O15P2/c1-6(23)34-17-13(27)11(25)8(36-17)3-33-39(30,31)37-38(28,29)32-2-7-10(24)12(26)16(35-7)22-5-21-9-14(18)19-4-20-15(9)22/h4-5,7-8,10-13,16-17,24-27H,2-3H2,1H3,(H,28,29)(H,30,31)(H2,18,19,20)/t7-,8-,10-,11-,12-,13-,16-,17+/m1/s1
Synonyms:	ACETYL-RIBOSYL-ADP
Definition date:	2006-07-13
Last modified:	2024-09-27
Identifier:	(2R,3R,4S,5R)-5-({[(R)-{[(R)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxytetrahydrofuran-2-yl acetate (non-preferred name)

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