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A1LTQ

A1LTQ
Name:	ADP-RIBOXANATED ARGININE
Formula:	C21 H32 N8 O15 P2
SMILES:	N[CH](CCCN1[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2OC1=N)C(O)=O
InChi:	InChI=1S/C21H32N8O15P2/c22-8(20(33)34)2-1-3-28-19-15(43-21(28)24)13(31)10(42-19)5-40-46(37,38)44-45(35,36)39-4-9-12(30)14(32)18(41-9)29-7-27-11-16(23)25-6-26-17(11)29/h6-10,12-15,18-19,24,30-32H,1-5,22H2,(H,33,34)(H,35,36)(H,37,38)(H2,23,25,26)/b24-21+/t8-,9+,10+,12+,13+,14+,15+,18+,19-/m0/s1
Synonyms:	5-[5-[[[[5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-2-azanylidene-6-oxidanyl-3~{a},5,6,6~{a}-tetrahydrofuro[2,3-d][1,3]oxazol-3-yl]-2-azanyl-pentanoic acid
Definition date:	2024-01-22
Last modified:	2024-09-27
Release date:	2024-07-03
Identifier:	5-[5-[[[[5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-2-azanylidene-6-oxidanyl-3~{a},5,6,6~{a}-tetrahydrofuro[2,3-d][1,3]oxazol-3-yl]-2-azanyl-pentanoic acid

33X

33X
Name:	N-methyl-D-alanine
Formula:	C4 H9 N O2
SMILES:	O=C(O)C(NC)C
InChi:	InChI=1S/C4H9NO2/c1-3(5-2)4(6)7/h3,5H,1-2H3,(H,6,7)/t3-/m1/s1
Definition date:	2014-06-16
Last modified:	2024-09-27
Release date:	2014-11-12
Identifier:	N-methyl-D-alanine

A1LVQ

A1LVQ
Name:	CXF007
Formula:	C34 H33 N7 O5
SMILES:	COc1cc(OC)cc(c1)N2Cc3cnc(Nc4ccccc4NC(=O)C=C)nc3N(CCc5ccc(NC(=O)C=C)cc5)C2=O
InChi:	InChI=1S/C34H33N7O5/c1-5-30(42)36-24-13-11-22(12-14-24)15-16-40-32-23(21-41(34(40)44)25-17-26(45-3)19-27(18-25)46-4)20-35-33(39-32)38-29-10-8-7-9-28(29)37-31(43)6-2/h5-14,17-20H,1-2,15-16,21H2,3-4H3,(H,36,42)(H,37,43)(H,35,38,39)
Synonyms:	~{N}-[4-[2-[3-(3,5-dimethoxyphenyl)-2-oxidanylidene-7-[[2-(prop-2-enoylamino)phenyl]amino]-4~{H}-pyrimido[4,5-d]pyrimidin-1-yl]ethyl]phenyl]propanamide
Definition date:	2024-01-04
Last modified:	2024-09-27
Release date:	2024-03-27
Identifier:	~{N}-[4-[2-[3-(3,5-dimethoxyphenyl)-2-oxidanylidene-7-[[2-(prop-2-enoylamino)phenyl]amino]-4~{H}-pyrimido[4,5-d]pyrimidin-1-yl]ethyl]phenyl]prop-2-enamide

9HY

9HY
Name:	N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)-N-methylacetamide
Formula:	C27 H24 N4 O5
SMILES:	CC(=O)N(C)c1c4ccc(C#N)cc4c(C)c(c1)Oc2c(cccc2)OCCN3C(NC(C=C3)=O)=O
InChi:	InChI=1S/C27H24N4O5/c1-17-21-14-19(16-28)8-9-20(21)22(30(3)18(2)32)15-25(17)36-24-7-5-4-6-23(24)35-13-12-31-11-10-26(33)29-27(31)34/h4-11,14-15H,12-13H2,1-3H3,(H,29,33,34)
Definition date:	2017-05-12
Last modified:	2024-09-27
Release date:	2017-08-23
Identifier:	N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)-N-methylacetamide

A1LWV

A1LWV
Name:	(2~{S})-2-azanyl-6-(5-oxidanylidenepentanoylamino)hexanoic acid
Formula:	C11 H20 N2 O4
SMILES:	N[CH](CCCCNC(=O)CCCC=O)C(O)=O
InChi:	InChI=1S/C11H20N2O4/c12-9(11(16)17)5-1-3-7-13-10(15)6-2-4-8-14/h8-9H,1-7,12H2,(H,13,15)(H,16,17)/t9-/m0/s1
Definition date:	2024-01-18
Last modified:	2024-09-27
Release date:	2024-01-24
Identifier:	(2~{S})-2-azanyl-6-(5-oxidanylidenepentanoylamino)hexanoic acid

A1LWW

A1LWW
Name:	5-azanyl-3-[2-[4,6-bis(fluoranyl)-2-methyl-3~{H}-benzimidazol-5-yl]ethynyl]-1-[[3-(prop-2-enoylamino)phenyl]methyl]pyrazole-4-carboxamide
Formula:	C24 H19 F2 N7 O2
SMILES:	Cc1[nH]c2c(F)c(C#Cc3nn(Cc4cccc(NC(=O)C=C)c4)c(N)c3C(N)=O)c(F)cc2n1
InChi:	InChI=1S/C24H19F2N7O2/c1-3-19(34)31-14-6-4-5-13(9-14)11-33-23(27)20(24(28)35)17(32-33)8-7-15-16(25)10-18-22(21(15)26)30-12(2)29-18/h3-6,9-10H,1,11,27H2,2H3,(H2,28,35)(H,29,30)(H,31,34)
Definition date:	2024-01-22
Last modified:	2024-09-27
Release date:	2024-06-26
Identifier:	5-azanyl-3-[2-[4,6-bis(fluoranyl)-2-methyl-3~{H}-benzimidazol-5-yl]ethynyl]-1-[[3-(prop-2-enoylamino)phenyl]methyl]pyrazole-4-carboxamide

9IJ

9IJ
Name:	2-cyano-L-phenylalanine
Formula:	C10 H10 N2 O2
SMILES:	NC(Cc1ccccc1C#N)C(=O)O
InChi:	InChI=1S/C10H10N2O2/c11-6-8-4-2-1-3-7(8)5-9(12)10(13)14/h1-4,9H,5,12H2,(H,13,14)/t9-/m0/s1
Definition date:	2021-10-18
Last modified:	2024-09-27
Release date:	2022-05-11
Identifier:	2-cyano-L-phenylalanine

9IN

9IN
Name:	N-(3-FUROYL)-D-VALYL-L-VALYL-N~1~-((1R,2Z)-4-ETHOXY-4-OXO-1-{[(3S)-2-OXOPYRROLIDIN-3-YL]METHYL}BUT-2-ENYL)-D-LEUCINAMIDE
Formula:	C32 H49 N5 O8
SMILES:	O=C(NC(C(=O)NC(C(=O)NC(C(=O)NC(C=CC(=O)OCC)CC1C(=O)NCC1)CC(C)C)C(C)C)C(C)C)c2ccoc2
InChi:	InChI=1S/C32H49N5O8/c1-8-45-25(38)10-9-23(16-21-11-13-33-28(21)39)34-30(41)24(15-18(2)3)35-31(42)26(19(4)5)37-32(43)27(20(6)7)36-29(40)22-12-14-44-17-22/h9-10,12,14,17-21,23-24,26-27H,8,11,13,15-16H2,1-7H3,(H,33,39)(H,34,41)(H,35,42)(H,36,40)(H,37,43)/b10-9+/t21-,23+,24-,26-,27-/m0/s1
Synonyms:	(E)-(4S,6S)-6-((S)-2-{(S)-2-[(FURAN-2-CARBONYL)-AMINO]-3-METHYL-BUTYRYLAMINO}-3-METHYL-BUTYRYLAMINO)-8-METHYL-5-OXO-4-((R)-2-OXO-PYRROLIDIN-3-YLMETHYL)-NON-2-ENOIC ACID ETHYL ESTER
Definition date:	2005-08-22
Last modified:	2024-09-27
Identifier:	N-(furan-3-ylcarbonyl)-L-valyl-L-valyl-N-[(1S,2E)-4-ethoxy-4-oxo-1-{[(3S)-2-oxopyrrolidin-3-yl]methyl}but-2-en-1-yl]-L-leucinamide

9IX

9IX
Name:	2-methyl-5-(propan-2-yl)benzene-1,4-diol
Formula:	C10 H14 O2
SMILES:	CC(C)c1cc(O)c(C)cc1O
InChi:	InChI=1S/C10H14O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6,11-12H,1-3H3
Synonyms:	Thymoquinone
Definition date:	2021-10-18
Last modified:	2024-09-27
Release date:	2022-11-23
Identifier:	2-methyl-5-(propan-2-yl)benzene-1,4-diol

9J1

9J1
Name:	N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)-N-methylpropanamide
Formula:	C28 H26 N4 O5
SMILES:	N1(C=CC(NC1=O)=O)CCOc2c(cccc2)Oc3cc(N(C(=O)CC)C)c4c(c3C)cc(cc4)C#N
InChi:	InChI=1S/C28H26N4O5/c1-4-27(34)31(3)22-16-25(18(2)21-15-19(17-29)9-10-20(21)22)37-24-8-6-5-7-23(24)36-14-13-32-12-11-26(33)30-28(32)35/h5-12,15-16H,4,13-14H2,1-3H3,(H,30,33,35)
Definition date:	2017-05-12
Last modified:	2024-09-27
Release date:	2017-08-23
Identifier:	N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)-N-methylpropanamide

9JC

9JC
Name:	4-(aminomethyl)-8-azanyl-quinoline-2-carbaldehyde
Formula:	C11 H11 N3 O2
SMILES:	NCc1cc(nc2c(N)cccc12)C(O)=O
InChi:	InChI=1S/C11H11N3O2/c12-5-6-4-9(11(15)16)14-10-7(6)2-1-3-8(10)13/h1-4H,5,12-13H2,(H,15,16)
Definition date:	2021-11-15
Last modified:	2024-09-27
Release date:	2023-09-27
Identifier:	4-(aminomethyl)-8-azanyl-quinoline-2-carboxylic acid

9JK

9JK
Name:	~{N}-phenyl-2-sulfanyl-benzamide
Formula:	C13 H11 N O S
SMILES:	Sc1ccccc1C(=O)Nc2ccccc2
InChi:	InChI=1S/C13H11NOS/c15-13(11-8-4-5-9-12(11)16)14-10-6-2-1-3-7-10/h1-9,16H,(H,14,15)
Definition date:	2017-05-25
Last modified:	2024-09-27
Release date:	2018-06-13
Identifier:	~{N}-phenyl-2-sulfanyl-benzamide

219

219
Name:	cyclohexylmethyl 2-formylphenyl hydrogen (S)-phosphate
Formula:	C14 H19 O5 P
SMILES:	c1ccc(c(c1)OP(O)(OCC2CCCCC2)=O)C=O
InChi:	InChI=1S/C14H19O5P/c15-10-13-8-4-5-9-14(13)19-20(16,17)18-11-12-6-2-1-3-7-12/h4-5,8-10,12H,1-3,6-7,11H2,(H,16,17)
Synonyms:	PAS219
Definition date:	2003-06-20
Last modified:	2024-09-27
Identifier:	cyclohexylmethyl 2-formylphenyl hydrogen (S)-phosphate

9JT

9JT
Name:	N-phenyl-2-selanylbenzamide
Formula:	C13 H11 N O Se
SMILES:	O=C(Nc1ccccc1)c1ccccc1[SeH]
InChi:	InChI=1S/C13H11NOSe/c15-13(11-8-4-5-9-12(11)16)14-10-6-2-1-3-7-10/h1-9,16H,(H,14,15)
Synonyms:	~{N}-phenyl-2-selanyl-benzamide
Definition date:	2017-05-26
Last modified:	2024-09-27
Release date:	2018-06-13
Identifier:	N-phenyl-2-selanylbenzamide

21C

21C
Name:	N-{1-[N-(4,5-dichloro-2-hydroxyphenyl)glycyl]piperidin-4-yl}ethanesulfonamide
Formula:	C15 H21 Cl2 N3 O4 S
SMILES:	O=C(N1CCC(NS(=O)(=O)CC)CC1)CNc2cc(Cl)c(Cl)cc2O
InChi:	InChI=1S/C15H21Cl2N3O4S/c1-2-25(23,24)19-10-3-5-20(6-4-10)15(22)9-18-13-7-11(16)12(17)8-14(13)21/h7-8,10,18-19,21H,2-6,9H2,1H3
Definition date:	2013-08-14
Last modified:	2024-09-27
Release date:	2013-11-27
Identifier:	N-{1-[N-(4,5-dichloro-2-hydroxyphenyl)glycyl]piperidin-4-yl}ethanesulfonamide

21F

21F
Name:	N-{1-[N-(4-chloro-5-iodo-2-methoxyphenyl)glycyl]piperidin-4-yl}ethanesulfonamide
Formula:	C16 H23 Cl I N3 O4 S
SMILES:	O=C(N1CCC(NS(=O)(=O)CC)CC1)CNc2cc(I)c(Cl)cc2OC
InChi:	InChI=1S/C16H23ClIN3O4S/c1-3-26(23,24)20-11-4-6-21(7-5-11)16(22)10-19-14-9-13(18)12(17)8-15(14)25-2/h8-9,11,19-20H,3-7,10H2,1-2H3
Definition date:	2013-08-15
Last modified:	2024-09-27
Release date:	2013-11-27
Identifier:	N-{1-[N-(4-chloro-5-iodo-2-methoxyphenyl)glycyl]piperidin-4-yl}ethanesulfonamide

9K0

9K0
Name:	(6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-[(3R,5R)-4-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hept-1-en-3-one
Formula:	C26 H38 O3
SMILES:	O=C(C=C)CCC(C)C1CCC2C1(CCCC2=[C@H][C@H]=C3CC(C(C(C3)O)=C)O)C
InChi:	InChI=1S/C26H38O3/c1-5-21(27)11-8-17(2)22-12-13-23-20(7-6-14-26(22,23)4)10-9-19-15-24(28)18(3)25(29)16-19/h5,9-10,17,22-25,28-29H,1,3,6-8,11-16H2,2,4H3/b20-10+/t17-,22-,23+,24-,25-,26-/m1/s1
Definition date:	2018-05-17
Last modified:	2024-09-27
Release date:	2018-07-18
Identifier:	(6R)-6-[(1R,3R,7E,17beta)-1,3-dihydroxy-2-methylidene-9,10-secoestra-5,7-dien-17-yl]hept-1-en-3-one

21I

21I
Name:	~{N}-[(1-cyclobutyl-1,2,3-triazol-4-yl)methyl]-3-(1~{H}-indazol-3-yl)-5-(propanoylamino)benzamide
Formula:	C24 H25 N7 O2
SMILES:	CCC(=O)Nc1cc(cc(c1)c2n[nH]c3ccccc23)C(=O)NCc4cn(nn4)C5CCC5
InChi:	InChI=1S/C24H25N7O2/c1-2-22(32)26-17-11-15(23-20-8-3-4-9-21(20)28-29-23)10-16(12-17)24(33)25-13-18-14-31(30-27-18)19-6-5-7-19/h3-4,8-12,14,19H,2,5-7,13H2,1H3,(H,25,33)(H,26,32)(H,28,29)
Definition date:	2021-06-15
Last modified:	2024-09-27
Release date:	2022-07-20
Identifier:	~{N}-[(1-cyclobutyl-1,2,3-triazol-4-yl)methyl]-3-(1~{H}-indazol-3-yl)-5-(propanoylamino)benzamide

21J

21J
Name:	N-(1-{[(5,7-dichloro-2,2-dimethyl-1,3-benzodioxol-4-yl)oxy]acetyl}piperidin-4-yl)ethanesulfonamide
Formula:	C18 H24 Cl2 N2 O6 S
SMILES:	O=S(=O)(NC3CCN(C(=O)COc2c(Cl)cc(Cl)c1OC(Oc12)(C)C)CC3)CC
InChi:	InChI=1S/C18H24Cl2N2O6S/c1-4-29(24,25)21-11-5-7-22(8-6-11)14(23)10-26-15-12(19)9-13(20)16-17(15)28-18(2,3)27-16/h9,11,21H,4-8,10H2,1-3H3
Definition date:	2013-08-16
Last modified:	2024-09-27
Release date:	2013-11-27
Identifier:	N-(1-{[(5,7-dichloro-2,2-dimethyl-1,3-benzodioxol-4-yl)oxy]acetyl}piperidin-4-yl)ethanesulfonamide

21K

21K
Name:	N-{1-[N-(2,4-dichlorophenyl)glycyl]piperidin-4-yl}ethanesulfonamide
Formula:	C15 H21 Cl2 N3 O3 S
SMILES:	O=C(N1CCC(NS(=O)(=O)CC)CC1)CNc2ccc(Cl)cc2Cl
InChi:	InChI=1S/C15H21Cl2N3O3S/c1-2-24(22,23)19-12-5-7-20(8-6-12)15(21)10-18-14-4-3-11(16)9-13(14)17/h3-4,9,12,18-19H,2,5-8,10H2,1H3
Definition date:	2013-08-19
Last modified:	2024-09-27
Release date:	2013-11-27
Identifier:	N-{1-[N-(2,4-dichlorophenyl)glycyl]piperidin-4-yl}ethanesulfonamide

9K5

9K5
Name:	[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl 3-fluorosulfonylbenzoate
Formula:	C17 H16 F N5 O7 S
SMILES:	Nc1ncnc2n(cnc12)[CH]3O[CH](COC(=O)c4cccc(c4)[S](F)(=O)=O)[CH](O)[CH]3O
InChi:	InChI=1S/C17H16FN5O7S/c18-31(27,28)9-3-1-2-8(4-9)17(26)29-5-10-12(24)13(25)16(30-10)23-7-22-11-14(19)20-6-21-15(11)23/h1-4,6-7,10,12-13,16,24-25H,5H2,(H2,19,20,21)/t10-,12-,13-,16-/m1/s1
Definition date:	2017-05-28
Last modified:	2024-09-27
Release date:	2018-02-07
Identifier:	[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl 3-fluorosulfonylbenzoate

21M

21M
Name:	N-{1-[(2,4-dichlorophenoxy)acetyl]piperidin-4-yl}ethanesulfonamide
Formula:	C15 H20 Cl2 N2 O4 S
SMILES:	O=C(N1CCC(NS(=O)(=O)CC)CC1)COc2ccc(Cl)cc2Cl
InChi:	InChI=1S/C15H20Cl2N2O4S/c1-2-24(21,22)18-12-5-7-19(8-6-12)15(20)10-23-14-4-3-11(16)9-13(14)17/h3-4,9,12,18H,2,5-8,10H2,1H3
Definition date:	2013-08-19
Last modified:	2024-09-27
Release date:	2013-11-27
Identifier:	N-{1-[(2,4-dichlorophenoxy)acetyl]piperidin-4-yl}ethanesulfonamide

21R

21R
Name:	N-{1-[N-(4,5-dichloro-2-ethylphenyl)glycyl]piperidin-4-yl}ethanesulfonamide
Formula:	C17 H25 Cl2 N3 O3 S
SMILES:	O=C(N1CCC(NS(=O)(=O)CC)CC1)CNc2cc(Cl)c(Cl)cc2CC
InChi:	InChI=1S/C17H25Cl2N3O3S/c1-3-12-9-14(18)15(19)10-16(12)20-11-17(23)22-7-5-13(6-8-22)21-26(24,25)4-2/h9-10,13,20-21H,3-8,11H2,1-2H3
Definition date:	2013-08-21
Last modified:	2024-09-27
Release date:	2013-11-27
Identifier:	N-{1-[N-(4,5-dichloro-2-ethylphenyl)glycyl]piperidin-4-yl}ethanesulfonamide

21S

21S
Name:	N-{1-[N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)glycyl]piperidin-4-yl}ethanesulfonamide
Formula:	C15 H19 Cl2 N5 O3 S2
SMILES:	O=S(=O)(NC3CCN(C(=O)CNc1c(Cl)cc(Cl)c2nsnc12)CC3)CC
InChi:	InChI=1S/C15H19Cl2N5O3S2/c1-2-27(24,25)21-9-3-5-22(6-4-9)12(23)8-18-13-10(16)7-11(17)14-15(13)20-26-19-14/h7,9,18,21H,2-6,8H2,1H3
Definition date:	2013-08-21
Last modified:	2024-09-27
Release date:	2013-11-27
Identifier:	N-{1-[N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)glycyl]piperidin-4-yl}ethanesulfonamide

21Y

21Y
Name:	1-(4-{[(4,5-dichloro-2-methoxyphenyl)amino]acetyl}piperazin-1-yl)propan-1-one
Formula:	C16 H21 Cl2 N3 O3
SMILES:	O=C(N1CCN(C(=O)CC)CC1)CNc2cc(Cl)c(Cl)cc2OC
InChi:	InChI=1S/C16H21Cl2N3O3/c1-3-15(22)20-4-6-21(7-5-20)16(23)10-19-13-8-11(17)12(18)9-14(13)24-2/h8-9,19H,3-7,10H2,1-2H3
Definition date:	2013-08-22
Last modified:	2024-09-27
Release date:	2013-11-27
Identifier:	1-(4-{[(4,5-dichloro-2-methoxyphenyl)amino]acetyl}piperazin-1-yl)propan-1-one

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