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I4M

I4M
Name:	8-Methyl-2,5,20-trioxa-8,13,17-triazatetracyclo[11.10.2.014,19.021,25]pentacosa-1(24),14(19),15,17,21(25),22-hexaene
Formula:	C20 H25 N3 O3
SMILES:	CN1CCCCN2c3ccncc3Oc4ccc(OCCOCC1)cc24
InChi:	InChI=1S/C20H25N3O3/c1-22-8-2-3-9-23-17-6-7-21-15-20(17)26-19-5-4-16(14-18(19)23)25-13-12-24-11-10-22/h4-7,14-15H,2-3,8-13H2,1H3
Definition date:	2022-06-02
Last modified:	2022-07-08
Release date:	2022-07-13

3EI

3EI
Name:	4-[(4-imidazo[1,2-a]pyridin-3-yl-1,3-thiazol-2-yl)amino]phenol
Formula:	C16 H12 N4 O S
SMILES:	Oc1ccc(Nc2scc(n2)c3cnc4ccccn34)cc1
InChi:	InChI=1S/C16H12N4OS/c21-12-6-4-11(5-7-12)18-16-19-13(10-22-16)14-9-17-15-3-1-2-8-20(14)15/h1-10,21H,(H,18,19)
Definition date:	2021-06-24
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	4-[(4-imidazo[1,2-a]pyridin-3-yl-1,3-thiazol-2-yl)amino]phenol

3IM

3IM
Name:	2,6-ditert-butyl-4-methyl-phenol
Formula:	C15 H24 O
SMILES:	Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C
InChi:	InChI=1S/C15H24O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7/h8-9,16H,1-7H3
Synonyms:	2,6-di-tert-butyl-p-cresol
Definition date:	2021-07-18
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	2,6-di~{tert}-butyl-4-methyl-phenol

4KW

4KW
Name:	1-monoenoyl-CoA
Formula:	C28 H44 N7 O17 P3 S
SMILES:	OC(C(NCCC(NCCSC(C1=CCCCC1)=O)=O)=O)C(C)(C)COP(O)(=O)OP(O)(OCC4OC(n2c3c(nc2)c(N)ncn3)C(C4OP(=O)(O)O)O)=O
InChi:	InChI=1S/C28H44N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h6,14-15,17,20-22,26,37-38H,3-5,7-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,20-,21-,22+,26-/m1/s1
Synonyms:	Cyclohex-1-ene-1-carbonyl-CoA
Definition date:	2015-04-01
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	S-{(3R,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} cyclohex-1-ene-1-carbothioate (non-preferred name)

57I

57I
Name:	methyl 3-O-(4-methylbenzoyl)-2-O-(2-nitrobenzoyl)-beta-D-talopyranoside
Formula:	C22 H23 N O10
SMILES:	COC1OC(CO)C(O)C(OC(=O)c2ccc(C)cc2)C1OC(=O)c1ccccc1[N+]([O-])=O
InChi:	InChI=1S/C22H23NO10/c1-12-7-9-13(10-8-12)20(26)32-18-17(25)16(11-24)31-22(30-2)19(18)33-21(27)14-5-3-4-6-15(14)23(28)29/h3-10,16-19,22,24-25H,11H2,1-2H3/t16-,17+,18+,19+,22-/m1/s1
Definition date:	2021-07-16
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	methyl 3-O-(4-methylbenzoyl)-2-O-(2-nitrobenzoyl)-beta-D-talopyranoside

59O

59O
Name:	methyl 2-O-(4-chloro-2-nitrobenzoyl)-3-O-(4-methylbenzoyl)-beta-D-talopyranoside
Formula:	C22 H22 Cl N O10
SMILES:	COC1OC(CO)C(O)C(OC(=O)c2ccc(C)cc2)C1OC(=O)c1ccc(Cl)cc1[N+]([O-])=O
InChi:	InChI=1S/C22H22ClNO10/c1-11-3-5-12(6-4-11)20(27)33-18-17(26)16(10-25)32-22(31-2)19(18)34-21(28)14-8-7-13(23)9-15(14)24(29)30/h3-9,16-19,22,25-26H,10H2,1-2H3/t16-,17+,18+,19+,22-/m1/s1
Definition date:	2021-07-16
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	methyl 2-O-(4-chloro-2-nitrobenzoyl)-3-O-(4-methylbenzoyl)-beta-D-talopyranoside

5A4

5A4
Name:	methyl 2-O-(4-fluoro-2-nitrobenzoyl)-3-O-(4-methylbenzoyl)-beta-D-talopyranoside
Formula:	C22 H22 F N O10
SMILES:	COC1OC(CO)C(O)C(OC(=O)c2ccc(C)cc2)C1OC(=O)c1ccc(F)cc1[N+]([O-])=O
InChi:	InChI=1S/C22H22FNO10/c1-11-3-5-12(6-4-11)20(27)33-18-17(26)16(10-25)32-22(31-2)19(18)34-21(28)14-8-7-13(23)9-15(14)24(29)30/h3-9,16-19,22,25-26H,10H2,1-2H3/t16-,17+,18+,19+,22-/m1/s1
Definition date:	2021-07-16
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	methyl 2-O-(4-fluoro-2-nitrobenzoyl)-3-O-(4-methylbenzoyl)-beta-D-talopyranoside

5BI

5BI
Name:	methyl 3-O-(4-methylbenzoyl)-2-O-[2-nitro-4-(trifluoromethyl)benzoyl]-beta-D-talopyranoside
Formula:	C23 H22 F3 N O10
SMILES:	COC1OC(CO)C(O)C(OC(=O)c2ccc(C)cc2)C1OC(=O)c1ccc(cc1[N+]([O-])=O)C(F)(F)F
InChi:	InChI=1S/C23H22F3NO10/c1-11-3-5-12(6-4-11)20(30)36-18-17(29)16(10-28)35-22(34-2)19(18)37-21(31)14-8-7-13(23(24,25)26)9-15(14)27(32)33/h3-9,16-19,22,28-29H,10H2,1-2H3/t16-,17+,18+,19+,22-/m1/s1
Definition date:	2021-07-16
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	methyl 3-O-(4-methylbenzoyl)-2-O-[2-nitro-4-(trifluoromethyl)benzoyl]-beta-D-talopyranoside

5EI

5EI
Name:	methyl 3-O-(4-methylbenzoyl)-2-O-(3-nitrobenzoyl)-beta-D-talopyranoside
Formula:	C22 H23 N O10
SMILES:	COC1OC(CO)C(O)C(OC(=O)c2ccc(C)cc2)C1OC(=O)c1cccc(c1)[N+]([O-])=O
InChi:	InChI=1S/C22H23NO10/c1-12-6-8-13(9-7-12)20(26)32-18-17(25)16(11-24)31-22(30-2)19(18)33-21(27)14-4-3-5-15(10-14)23(28)29/h3-10,16-19,22,24-25H,11H2,1-2H3/t16-,17+,18+,19+,22-/m1/s1
Definition date:	2021-07-16
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	methyl 3-O-(4-methylbenzoyl)-2-O-(3-nitrobenzoyl)-beta-D-talopyranoside

4I0

4I0
Name:	2-[[2-ethyl-6-[4-[2-[(3~{R})-3-fluoranylpyrrolidin-1-yl]-2-oxidanylidene-ethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methyl-amino]-4-(4-fluorophenyl)-2,3-dihydro-1,3-thiazole-5-carbonitrile
Formula:	C30 H34 F2 N8 O S
SMILES:	CCc1nc2ccc(cn2c1N(C)[CH]3NC(=C(S3)C#N)c4ccc(F)cc4)N5CCN(CC5)CC(=O)N6CC[CH](F)C6
InChi:	InChI=1S/C30H34F2N8OS/c1-3-24-29(36(2)30-35-28(25(16-33)42-30)20-4-6-21(31)7-5-20)40-18-23(8-9-26(40)34-24)38-14-12-37(13-15-38)19-27(41)39-11-10-22(32)17-39/h4-9,18,22,30,35H,3,10-15,17,19H2,1-2H3/t22-,30+/m1/s1
Definition date:	2021-06-30
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	2-[[2-ethyl-6-[4-[2-[(3~{R})-3-fluoranylpyrrolidin-1-yl]-2-oxidanylidene-ethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methyl-amino]-4-(4-fluorophenyl)-2,3-dihydro-1,3-thiazole-5-carbonitrile

4IW

4IW
Name:	(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]diselanyl}oxane-3,4,5-triol (non-preferred name)
Formula:	C12 H22 O10 Se2
SMILES:	OC1C([Se][Se]C2OC(CO)C(O)C(O)C2O)OC(CO)C(O)C1O
InChi:	InChI=1S/C12H22O10Se2/c13-1-3-5(15)7(17)9(19)11(21-3)23-24-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5+,6+,7+,8+,9-,10-,11+,12+/m1/s1
Definition date:	2021-07-12
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]diselanyl}oxane-3,4,5-triol (non-preferred name)

4IZ

4IZ
Name:	beta-D-galactopyranosyl 1-seleno-beta-D-galactopyranoside
Formula:	C12 H22 O10 Se
SMILES:	OC1C(OC(CO)C(O)C1O)[Se]C1OC(CO)C(O)C(O)C1O
InChi:	InChI=1S/C12H22O10Se/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5+,6+,7+,8+,9-,10-,11+,12+/m1/s1
Definition date:	2021-07-12
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	beta-D-galactopyranosyl 1-seleno-beta-D-galactopyranoside

7SU

7SU
Name:	(E)-3-(1-(5-(2-fluoropropan-2-yl)-3-(2,4,6-trichlorophenyl)isoxazole-4-carbonyl)-3-methyl-1H-indol-4-yl)acrylic acid
Formula:	C25 H18 Cl3 F N2 O4
SMILES:	Cc1cn(C(=O)c2c(onc2c3c(Cl)cc(Cl)cc3Cl)C(C)(C)F)c4cccc(C=CC(O)=O)c14
InChi:	InChI=1S/C25H18Cl3FN2O4/c1-12-11-31(17-6-4-5-13(19(12)17)7-8-18(32)33)24(34)21-22(30-35-23(21)25(2,3)29)20-15(27)9-14(26)10-16(20)28/h4-11H,1-3H3,(H,32,33)/b8-7+
Synonyms:	(2E)-3-(1-{[5-(2-Fluoropropan-2-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazol-4-yl]carbonyl}-3-methyl-1H-indol-4-yl)prop-2-enoic acid
Definition date:	2021-08-25
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	(~{E})-3-[1-[[5-(2-fluoranylpropan-2-yl)-3-[2,4,6-tris(chloranyl)phenyl]-1,2-oxazol-4-yl]carbonyl]-3-methyl-indol-4-yl]prop-2-enoic acid

2IY

2IY
Name:	3-(4-chlorophenyl)-5-methylsulfanyl-1~{H}-pyrazole-4-carbonitrile
Formula:	C11 H8 Cl N3 S
SMILES:	CSc1[nH]nc(c2ccc(Cl)cc2)c1C#N
InChi:	InChI=1S/C11H8ClN3S/c1-16-11-9(6-13)10(14-15-11)7-2-4-8(12)5-3-7/h2-5H,1H3,(H,14,15)
Definition date:	2021-06-22
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	3-(4-chlorophenyl)-5-methylsulfanyl-1~{H}-pyrazole-4-carbonitrile

1JA

1JA
Name:	2-ethylpyridine-4-carboximidothioic acid
Formula:	C8 H10 N2 S
SMILES:	CCc1cc(ccn1)C(S)=N
InChi:	InChI=1S/C8H10N2S/c1-2-7-5-6(8(9)11)3-4-10-7/h3-5H,2H2,1H3,(H2,9,11)
Definition date:	2021-06-28
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	2-ethylpyridine-4-carboximidothioic acid

RKI

RKI
Name:	(3-{[(thieno[3,2-d]pyrimidine-4-carbonyl)amino]methyl}phenyl)acetic acid
Formula:	C16 H13 N3 O3 S
SMILES:	O=C(O)Cc1cccc(c1)CNC(=O)c1ncnc2ccsc12
InChi:	InChI=1S/C16H13N3O3S/c20-13(21)7-10-2-1-3-11(6-10)8-17-16(22)14-15-12(4-5-23-15)18-9-19-14/h1-6,9H,7-8H2,(H,17,22)(H,20,21)
Definition date:	2022-06-23
Last modified:	2022-07-01
Release date:	2022-07-06
Identifier:	(3-{[(thieno[3,2-d]pyrimidine-4-carbonyl)amino]methyl}phenyl)acetic acid

QS6

QS6
Name:	(1R,3S)-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclopentan-1-ol
Formula:	C11 H14 N4 O
SMILES:	OC1CCC(C1)Nc1ncnc2[NH]ccc21
InChi:	InChI=1S/C11H14N4O/c16-8-2-1-7(5-8)15-11-9-3-4-12-10(9)13-6-14-11/h3-4,6-8,16H,1-2,5H2,(H2,12,13,14,15)/t7-,8+/m0/s1
Definition date:	2022-06-14
Last modified:	2022-07-01
Release date:	2022-07-06
Identifier:	(1R,3S)-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclopentan-1-ol

RKU

RKU
Name:	(3S)-3-(4-bromophenyl)-3-[(6-fluoro-1H-benzimidazole-4-carbonyl)amino]propanoic acid
Formula:	C17 H13 Br F N3 O3
SMILES:	Brc1ccc(cc1)C(CC(=O)O)NC(=O)c1cc(F)cc2[NH]cnc12
InChi:	InChI=1S/C17H13BrFN3O3/c18-10-3-1-9(2-4-10)13(7-15(23)24)22-17(25)12-5-11(19)6-14-16(12)21-8-20-14/h1-6,8,13H,7H2,(H,20,21)(H,22,25)(H,23,24)/t13-/m0/s1
Definition date:	2022-06-23
Last modified:	2022-07-01
Release date:	2022-07-06
Identifier:	(3S)-3-(4-bromophenyl)-3-[(6-fluoro-1H-benzimidazole-4-carbonyl)amino]propanoic acid

QSL

QSL
Name:	3-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}-1lambda~6~-thietane-1,1-dione
Formula:	C10 H12 N4 O2 S
SMILES:	O=S1(=O)CC(CNc2ncnc3[NH]ccc23)C1
InChi:	InChI=1S/C10H12N4O2S/c15-17(16)4-7(5-17)3-12-10-8-1-2-11-9(8)13-6-14-10/h1-2,6-7H,3-5H2,(H2,11,12,13,14)
Definition date:	2022-06-14
Last modified:	2022-07-01
Release date:	2022-07-06
Identifier:	3-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}-1lambda~6~-thietane-1,1-dione

RL5

RL5
Name:	1-(2-{[2-(ethylamino)-1,3-thiazole-5-carbonyl]amino}ethyl)-1H-imidazole-4-carboxylic acid
Formula:	C12 H15 N5 O3 S
SMILES:	CCNc1ncc(s1)C(=O)NCCn1cc(nc1)C(=O)O
InChi:	InChI=1S/C12H15N5O3S/c1-2-13-12-15-5-9(21-12)10(18)14-3-4-17-6-8(11(19)20)16-7-17/h5-7H,2-4H2,1H3,(H,13,15)(H,14,18)(H,19,20)
Definition date:	2022-06-23
Last modified:	2022-07-01
Release date:	2022-07-06
Identifier:	1-(2-{[2-(ethylamino)-1,3-thiazole-5-carbonyl]amino}ethyl)-1H-imidazole-4-carboxylic acid

RL9

RL9
Name:	4-fluoro-3-{[(1H-indole-5-carbonyl)amino]methyl}benzoic acid
Formula:	C17 H13 F N2 O3
SMILES:	O=C(O)c1cc(CNC(=O)c2cc3cc[NH]c3cc2)c(F)cc1
InChi:	InChI=1S/C17H13FN2O3/c18-14-3-1-12(17(22)23)8-13(14)9-20-16(21)11-2-4-15-10(7-11)5-6-19-15/h1-8,19H,9H2,(H,20,21)(H,22,23)
Definition date:	2022-06-23
Last modified:	2022-07-01
Release date:	2022-07-06
Identifier:	4-fluoro-3-{[(1H-indole-5-carbonyl)amino]methyl}benzoic acid

QT0

QT0
Name:	5-[(3R)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)piperidin-3-yl]-1,3,4-oxadiazol-2(3H)-one
Formula:	C17 H15 F N6 O2
SMILES:	O=C1NN=C(O1)C1CN(CCC1)c1ncnc2[NH]c3cc(F)ccc3c21
InChi:	InChI=1S/C17H15FN6O2/c18-10-3-4-11-12(6-10)21-14-13(11)15(20-8-19-14)24-5-1-2-9(7-24)16-22-23-17(25)26-16/h3-4,6,8-9H,1-2,5,7H2,(H,23,25)(H,19,20,21)/t9-/m1/s1
Definition date:	2022-06-14
Last modified:	2022-07-01
Release date:	2022-07-06
Identifier:	5-[(3R)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)piperidin-3-yl]-1,3,4-oxadiazol-2(3H)-one

RLN

RLN
Name:	(4-{[(thieno[3,2-b]pyridine-7-carbonyl)amino]methyl}phenyl)acetic acid
Formula:	C17 H14 N2 O3 S
SMILES:	O=C(O)Cc1ccc(cc1)CNC(=O)c1ccnc2ccsc12
InChi:	InChI=1S/C17H14N2O3S/c20-15(21)9-11-1-3-12(4-2-11)10-19-17(22)13-5-7-18-14-6-8-23-16(13)14/h1-8H,9-10H2,(H,19,22)(H,20,21)
Definition date:	2022-06-23
Last modified:	2022-07-01
Release date:	2022-07-06
Identifier:	(4-{[(thieno[3,2-b]pyridine-7-carbonyl)amino]methyl}phenyl)acetic acid

QT6

QT6
Name:	3-[(3S)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)piperidin-3-yl]propanoic acid
Formula:	C18 H19 F N4 O2
SMILES:	O=C(O)CCC1CCCN(C1)c1ncnc2[NH]c3cc(F)ccc3c12
InChi:	InChI=1S/C18H19FN4O2/c19-12-4-5-13-14(8-12)22-17-16(13)18(21-10-20-17)23-7-1-2-11(9-23)3-6-15(24)25/h4-5,8,10-11H,1-3,6-7,9H2,(H,24,25)(H,20,21,22)/t11-/m0/s1
Definition date:	2022-06-14
Last modified:	2022-07-01
Release date:	2022-07-06
Identifier:	3-[(3S)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)piperidin-3-yl]propanoic acid

RLU

RLU
Name:	(3R)-3-(4-bromophenyl)-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid
Formula:	C16 H13 Br N4 O3
SMILES:	Brc1ccc(cc1)C(CC(=O)O)NC(=O)c1ncnc2[NH]ccc12
InChi:	InChI=1S/C16H13BrN4O3/c17-10-3-1-9(2-4-10)12(7-13(22)23)21-16(24)14-11-5-6-18-15(11)20-8-19-14/h1-6,8,12H,7H2,(H,21,24)(H,22,23)(H,18,19,20)/t12-/m1/s1
Definition date:	2022-06-23
Last modified:	2022-07-01
Release date:	2022-07-06
Identifier:	(3R)-3-(4-bromophenyl)-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid

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