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A3O

A3O
Name:	methyl (1R,3R)-1-methyl-3-[[3-[[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methylcarbamoyl]-4-oxidanylidene-cyclohexane-1-carboxylate
Formula:	C34 H34 N6 O5
SMILES:	COC(=O)[C]1(C)CCC(=O)[CH](C1)C(=O)NCc2cccc(c2)C(=O)Nc3ccc(Nc4nccc(n4)c5cccnc5)c(C)c3
InChi:	InChI=1S/C34H34N6O5/c1-21-16-25(9-10-27(21)39-33-36-15-12-28(40-33)24-8-5-14-35-20-24)38-30(42)23-7-4-6-22(17-23)19-37-31(43)26-18-34(2,32(44)45-3)13-11-29(26)41/h4-10,12,14-17,20,26H,11,13,18-19H2,1-3H3,(H,37,43)(H,38,42)(H,36,39,40)/t26-,34-/m1/s1
Definition date:	2023-07-17
Last modified:	2024-09-27
Release date:	2024-07-24
Identifier:	methyl (1~{R},3~{R})-1-methyl-3-[[3-[[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methylcarbamoyl]-4-oxidanylidene-cyclohexane-1-carboxylate

A3P

A3P
Name:	ADENOSINE-3'-5'-DIPHOSPHATE
Formula:	C10 H15 N5 O10 P2
SMILES:	O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
InChi:	InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(25-27(20,21)22)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	adenosine 3',5'-bis(dihydrogen phosphate)

A3Z

A3Z
Name:	~{S}-[2-[3-[[(2~{R})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] (~{E})-but-2-enethioate
Formula:	C15 H27 N2 O8 P S
SMILES:	CC=CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
InChi:	InChI=1S/C15H27N2O8PS/c1-4-5-12(19)27-9-8-16-11(18)6-7-17-14(21)13(20)15(2,3)10-25-26(22,23)24/h4-5,13,20H,6-10H2,1-3H3,(H,16,18)(H,17,21)(H2,22,23,24)/b5-4+/t13-/m0/s1
Definition date:	2023-07-17
Last modified:	2024-09-27
Release date:	2023-11-22
Identifier:	~{S}-[2-[3-[[(2~{R})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] (~{E})-but-2-enethioate

A4W

A4W
Name:	~{N}-(3-chloranyl-2-fluoranyl-phenyl)-3-sulfanyl-propanamide
Formula:	C9 H9 Cl F N O S
SMILES:	Fc1c(Cl)cccc1NC(=O)CCS
InChi:	InChI=1S/C9H9ClFNOS/c10-6-2-1-3-7(9(6)11)12-8(13)4-5-14/h1-3,14H,4-5H2,(H,12,13)
Definition date:	2017-08-16
Last modified:	2024-09-27
Release date:	2017-11-01
Identifier:	~{N}-(3-chloranyl-2-fluoranyl-phenyl)-3-sulfanyl-propanamide

A5N

A5N
Name:	O-carboxy-4-imino-L-homoserine
Formula:	C5 H8 N2 O5
SMILES:	O=C(O)C(N)CC(=[N@H])OC(=O)O
InChi:	InChI=1S/C5H8N2O5/c6-2(4(8)9)1-3(7)12-5(10)11/h2,7H,1,6H2,(H,8,9)(H,10,11)/b7-3+/t2-/m0/s1
Definition date:	2010-07-04
Last modified:	2024-09-27
Identifier:	O-carboxy-4-imino-L-homoserine

A5O

A5O
Name:	ADENINE ARABINOSE-5'-PHOSPHATE
Formula:	C10 H14 N5 O7 P
SMILES:	O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
InChi:	InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7+,10-/m1/s1
Definition date:	2009-10-09
Last modified:	2024-09-27
Identifier:	9-(5-O-phosphono-beta-D-arabinofuranosyl)-9H-purin-6-amine

A5P

A5P
Name:	ARABINOSE-5-PHOSPHATE
Formula:	C5 H13 O8 P
SMILES:	O=P(O)(O)OCC(O)C(O)C(O)CO
InChi:	InChI=1S/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/t3-,4-,5+/m1/s1
Definition date:	2000-10-06
Last modified:	2024-09-27
Identifier:	5-O-phosphono-D-arabinitol

A5R

A5R
Name:	amino{[(4S)-4-amino-9-carboxy-5-oxononyl]amino}methaniminium
Formula:	C11 H23 N4 O3
SMILES:	O=C(CCCCC(=O)O)C(N)CCCNC(=[NH2+])N
InChi:	InChI=1S/C11H22N4O3/c12-8(4-3-7-15-11(13)14)9(16)5-1-2-6-10(17)18/h8H,1-7,12H2,(H,17,18)(H4,13,14,15)/p+1/t8-/m0/s1
Definition date:	2011-01-28
Last modified:	2024-09-27
Identifier:	amino{[(4S)-4-amino-9-carboxy-5-oxononyl]amino}methaniminium

A5S

A5S
Name:	~{S}-[2-[3-[[(2~{R})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] 3-oxidanylidenebutanethioate
Formula:	C15 H27 N2 O9 P S
SMILES:	CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
InChi:	InChI=1S/C15H27N2O9PS/c1-10(18)8-12(20)28-7-6-16-11(19)4-5-17-14(22)13(21)15(2,3)9-26-27(23,24)25/h13,21H,4-9H2,1-3H3,(H,16,19)(H,17,22)(H2,23,24,25)/t13-/m0/s1
Definition date:	2023-07-17
Last modified:	2024-09-27
Release date:	2023-11-22
Identifier:	~{S}-[2-[3-[[(2~{R})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] 3-oxidanylidenebutanethioate

A5Z

A5Z
Name:	[3-[2,6-bis(chloranyl)phenyl]-5-methyl-1,2-oxazol-4-yl]methanol
Formula:	C11 H9 Cl2 N O2
SMILES:	Cc1onc(c1CO)c2c(Cl)cccc2Cl
InChi:	InChI=1S/C11H9Cl2NO2/c1-6-7(5-15)11(14-16-6)10-8(12)3-2-4-9(10)13/h2-4,15H,5H2,1H3
Definition date:	2017-08-16
Last modified:	2024-09-27
Release date:	2017-11-01
Identifier:	[3-[2,6-bis(chloranyl)phenyl]-5-methyl-1,2-oxazol-4-yl]methanol

A7V

A7V
Name:	N-{2-[(2Z)-3-chlorotetradec-2-enamido]ethyl}-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide
Formula:	C25 H47 Cl N3 O8 P
SMILES:	O=P(O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCNC(=O)/C=C(Cl)CCCCCCCCCCC
InChi:	InChI=1S/C25H47ClN3O8P/c1-4-5-6-7-8-9-10-11-12-13-20(26)18-22(31)28-17-16-27-21(30)14-15-29-24(33)23(32)25(2,3)19-37-38(34,35)36/h18,23,32H,4-17,19H2,1-3H3,(H,27,30)(H,28,31)(H,29,33)(H2,34,35,36)/b20-18-/t23-/m0/s1
Definition date:	2021-11-08
Last modified:	2024-09-27
Release date:	2022-08-03
Identifier:	N-{2-[(2Z)-3-chlorotetradec-2-enamido]ethyl}-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide

A7Z

A7Z
Name:	4-[4-(3-methoxyphenyl)-1-(prop-2-yn-1-yl)-1H-imidazol-5-yl]phenyl sulfurofluoridate
Formula:	C19 H15 F N2 O4 S
SMILES:	S(=O)(F)(=O)Oc1ccc(cc1)c2n(CC#C)cnc2c3cc(ccc3)OC
InChi:	InChI=1S/C19H15FN2O4S/c1-3-11-22-13-21-18(15-5-4-6-17(12-15)25-2)19(22)14-7-9-16(10-8-14)26-27(20,23)24/h1,4-10,12-13H,11H2,2H3
Definition date:	2017-01-25
Last modified:	2024-09-27
Release date:	2018-01-17
Identifier:	4-[4-(3-methoxyphenyl)-1-(prop-2-yn-1-yl)-1H-imidazol-5-yl]phenyl sulfurofluoridate

A8E

A8E
Name:	(2S)-2-amino-4-bromopent-4-enoic acid
Formula:	C5 H8 Br N O2
SMILES:	BrC(=C)CC(N)C(=O)O
InChi:	InChI=1S/C5H8BrNO2/c1-3(6)2-4(7)5(8)9/h4H,1-2,7H2,(H,8,9)/t4-/m0/s1
Definition date:	2011-06-24
Last modified:	2024-09-27
Identifier:	(2S)-2-amino-4-bromopent-4-enoic acid

A8J

A8J
Name:	tert-butyl 3-ethanoylbenzoate
Formula:	C13 H16 O3
SMILES:	CC(=O)c1cccc(c1)C(=O)OC(C)(C)C
InChi:	InChI=1S/C13H16O3/c1-9(14)10-6-5-7-11(8-10)12(15)16-13(2,3)4/h5-8H,1-4H3
Synonyms:	317829-73-5
Definition date:	2023-05-16
Last modified:	2024-09-27
Release date:	2024-05-15
Identifier:	~{tert}-butyl 3-ethanoylbenzoate

A93

A93
Name:	4-fluorophenyl 3-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzoate
Formula:	C23 H19 F O3
SMILES:	Fc3ccc(OC(=O)c1cccc(c1)C=Cc2cc(c(O)c(c2)C)C)cc3
InChi:	InChI=1S/C23H19FO3/c1-15-12-18(13-16(2)22(15)25)7-6-17-4-3-5-19(14-17)23(26)27-21-10-8-20(24)9-11-21/h3-14,25H,1-2H3/b7-6+
Synonyms:	(E)-4-fluorophenyl 3-(4-hydroxy-3,5-dimethylstyryl)benzoate
Definition date:	2009-06-26
Last modified:	2024-09-27
Identifier:	4-fluorophenyl 3-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzoate

A9C

A9C
Name:	N-{[3-({[(1S,2R)-2-{[(2E)-2-cyano-4,4-dimethylpent-2-enoyl]amino}cyclopentyl]oxy}methyl)phenyl]methyl}-4-[(4-methylpiperazin-1-yl)methyl]benzamide
Formula:	C34 H45 N5 O3
SMILES:	C1CN(C)CCN1Cc2ccc(cc2)C(=O)NCc3cc(ccc3)COC4CCCC4NC(=O)C(=CC(C)(C)C)C#N
InChi:	InChI=1S/C34H45N5O3/c1-34(2,3)20-29(21-35)33(41)37-30-9-6-10-31(30)42-24-27-8-5-7-26(19-27)22-36-32(40)28-13-11-25(12-14-28)23-39-17-15-38(4)16-18-39/h5,7-8,11-14,19-20,30-31H,6,9-10,15-18,22-24H2,1-4H3,(H,36,40)(H,37,41)/t30-,31+/m1/s1
Definition date:	2018-10-24
Last modified:	2024-09-27
Release date:	2019-10-16
Identifier:	N-{[3-({[(1S,2R)-2-{[(2E)-2-cyano-4,4-dimethylpent-2-enoyl]amino}cyclopentyl]oxy}methyl)phenyl]methyl}-4-[(4-methylpiperazin-1-yl)methyl]benzamide

A9F

A9F
Name:	N-{[3-({[(1R,2S)-2-{[(2E)-2-cyano-4,4-dimethylpent-2-enoyl]amino}cyclopentyl]oxy}methyl)phenyl]methyl}-4-[(4-methylpiperazin-1-yl)methyl]benzamide
Formula:	C34 H45 N5 O3
SMILES:	C1CN(C)CCN1Cc2ccc(cc2)C(=O)NCc3cc(ccc3)COC4C(CCC4)NC(=O)C(=CC(C)(C)C)C#N
InChi:	InChI=1S/C34H45N5O3/c1-34(2,3)20-29(21-35)33(41)37-30-9-6-10-31(30)42-24-27-8-5-7-26(19-27)22-36-32(40)28-13-11-25(12-14-28)23-39-17-15-38(4)16-18-39/h5,7-8,11-14,19-20,30-31H,6,9-10,15-18,22-24H2,1-4H3,(H,36,40)(H,37,41)/t30-,31+/m0/s1
Definition date:	2018-10-24
Last modified:	2024-09-27
Release date:	2019-10-16
Identifier:	N-{[3-({[(1R,2S)-2-{[(2E)-2-cyano-4,4-dimethylpent-2-enoyl]amino}cyclopentyl]oxy}methyl)phenyl]methyl}-4-[(4-methylpiperazin-1-yl)methyl]benzamide

A9Z

A9Z
Name:	2'-deoxy-2'-(4-ethyl-1H-1,2,3-triazol-1-yl)adenosine 5'-(dihydrogen phosphate)
Formula:	C14 H19 N8 O6 P
SMILES:	O=P(O)(O)OCC4OC(n2cnc1c(ncnc12)N)C(n3nnc(c3)CC)C4O
InChi:	InChI=1S/C14H19N8O6P/c1-2-7-3-22(20-19-7)10-11(23)8(4-27-29(24,25)26)28-14(10)21-6-18-9-12(15)16-5-17-13(9)21/h3,5-6,8,10-11,14,23H,2,4H2,1H3,(H2,15,16,17)(H2,24,25,26)/t8-,10-,11-,14-/m1/s1
Definition date:	2013-01-16
Last modified:	2024-09-27
Release date:	2013-07-03
Identifier:	2'-deoxy-2'-(4-ethyl-1H-1,2,3-triazol-1-yl)adenosine 5'-(dihydrogen phosphate)

AA1

AA1
Name:	[1-(4-ETHOXY-4-OXOBUTANOYL)HYDRAZINO]ACETIC ACID
Formula:	C8 H14 N2 O5
SMILES:	O=C(N(N)CC(=O)O)CCC(=O)OCC
InChi:	InChI=1S/C8H14N2O5/c1-2-15-8(14)4-3-6(11)10(9)5-7(12)13/h2-5,9H2,1H3,(H,12,13)
Definition date:	2005-09-14
Last modified:	2024-09-27
Identifier:	[1-(4-ethoxy-4-oxobutanoyl)hydrazino]acetic acid

AA4

AA4
Name:	2-AMINO-5-HYDROXYPENTANOIC ACID
Formula:	C5 H11 N O3
SMILES:	O=C(O)C(N)CCCO
InChi:	InChI=1S/C5H11NO3/c6-4(5(8)9)2-1-3-7/h4,7H,1-3,6H2,(H,8,9)/t4-/m0/s1
Definition date:	1999-08-09
Last modified:	2024-09-27
Identifier:	5-hydroxy-L-norvaline

AA8

AA8
Name:	Anguinomycin A, bound form
Formula:	C31 H48 O7
SMILES:	O=C(O)CCCC(O)/C=C/C(=CC(C)C/C=C/C(=C/C(C(=O)C(C)C(O)C(C)CC(=CC(=O)O)C)C)C)C
InChi:	InChI=1S/C31H48O7/c1-20(16-22(3)14-15-27(32)12-9-13-28(33)34)10-8-11-21(2)17-24(5)30(37)26(7)31(38)25(6)18-23(4)19-29(35)36/h8,11,14-17,19-20,24-27,31-32,38H,9-10,12-13,18H2,1-7H3,(H,33,34)(H,35,36)/b11-8+,15-14+,21-17+,22-16-,23-19+/t20-,24-,25+,26-,27-,31-/m1/s1
Definition date:	2012-10-11
Last modified:	2024-09-27
Release date:	2013-01-04
Identifier:	(2E,5S,6R,7S,9R,10E,12E,15R,16Z,18E,20R)-6,20-dihydroxy-3,5,7,9,11,15,17-heptamethyl-8-oxotetracosa-2,10,12,16,18-pentaenedioic acid

BVZ

BVZ
Name:	[2-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methyl]phenyl]-tris(oxidanyl)boranuide
Formula:	C21 H25 B N3 O5 S
SMILES:	O[B-](O)(O)c1ccccc1CN2CCCN(CC2)[S](=O)(=O)c3cccc4cnccc34
InChi:	InChI=1S/C21H25BN3O5S/c26-22(27,28)20-7-2-1-5-18(20)16-24-11-4-12-25(14-13-24)31(29,30)21-8-3-6-17-15-23-10-9-19(17)21/h1-3,5-10,15,26-28H,4,11-14,16H2/q-1
Definition date:	2017-10-19
Last modified:	2024-09-27
Release date:	2018-10-31
Identifier:	[2-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methyl]phenyl]-tris(oxidanyl)boranuide

BW5

BW5
Name:	(2~{S})-3-(1-adamantyl)-2-azanyl-propanoic acid
Formula:	C13 H21 N O2
SMILES:	N[CH](CC12CC3CC(CC(C3)C1)C2)C(O)=O
InChi:	InChI=1S/C13H21NO2/c14-11(12(15)16)7-13-4-8-1-9(5-13)3-10(2-8)6-13/h8-11H,1-7,14H2,(H,15,16)/t8-,9+,10-,11-,13-/m0/s1
Definition date:	2017-10-19
Last modified:	2024-09-27
Release date:	2018-08-08
Identifier:	(2~{S})-3-(1-adamantyl)-2-azanyl-propanoic acid

BWF

BWF
Name:	(2S)-2-[(Z)-1,3-bis(oxidanyl)-3-oxidanylidene-prop-1-enyl]pyrrolidine-1-carboxylic acid
Formula:	C8 H11 N O5
SMILES:	OC(=O)C=C(O)[CH]1CCCN1C(O)=O
InChi:	InChI=1S/C8H11NO5/c10-6(4-7(11)12)5-2-1-3-9(5)8(13)14/h4-5,10H,1-3H2,(H,11,12)(H,13,14)/b6-4-/t5-/m0/s1
Definition date:	2019-03-20
Last modified:	2024-09-27
Release date:	2020-12-30
Identifier:	(2~{S})-2-[(~{Z})-1,3-bis(oxidanyl)-3-oxidanylidene-prop-1-enyl]pyrrolidine-1-carboxylic acid

BWL

BWL
Name:	(2S)-2-[(Z)-3-[2-(diethylamino)ethyl-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]-1-oxidanyl-3-oxidanylidene-prop-1-enyl]pyrrolidine-1-carboxylic acid
Formula:	C28 H34 F3 N3 O4
SMILES:	CCN(CC)CCN(Cc1ccc(cc1)c2ccc(cc2)C(F)(F)F)C(=O)C=C(O)[CH]3CCCN3C(O)=O
InChi:	InChI=1S/C28H34F3N3O4/c1-3-32(4-2)16-17-33(26(36)18-25(35)24-6-5-15-34(24)27(37)38)19-20-7-9-21(10-8-20)22-11-13-23(14-12-22)28(29,30)31/h7-14,18,24,35H,3-6,15-17,19H2,1-2H3,(H,37,38)/b25-18-/t24-/m0/s1
Definition date:	2019-03-20
Last modified:	2024-09-27
Release date:	2020-12-30
Identifier:	(2~{S})-2-[(~{Z})-3-[2-(diethylamino)ethyl-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]-1-oxidanyl-3-oxidanylidene-prop-1-enyl]pyrrolidine-1-carboxylic acid

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