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Q49

Q49
Name:	(3S)-3-(3-fluorophenoxy)-1-methylpyrrolidin-2-one
Formula:	C11 H12 F N O2
SMILES:	CN1CCC(Oc2cc(F)ccc2)C1=O
InChi:	InChI=1S/C11H12FNO2/c1-13-6-5-10(11(13)14)15-9-4-2-3-8(12)7-9/h2-4,7,10H,5-6H2,1H3
Definition date:	2022-06-01
Last modified:	2023-12-15
Release date:	2023-12-20
Identifier:	(3S)-3-(3-fluorophenoxy)-1-methylpyrrolidin-2-one

Q4L

Q4L
Name:	methyl 4-(4-fluorophenyl)piperazine-1-carboxylate
Formula:	C12 H15 F N2 O2
SMILES:	COC(=O)N1CCN(CC1)c1ccc(F)cc1
InChi:	InChI=1S/C12H15FN2O2/c1-17-12(16)15-8-6-14(7-9-15)11-4-2-10(13)3-5-11/h2-5H,6-9H2,1H3
Definition date:	2022-06-01
Last modified:	2023-12-15
Release date:	2023-12-20
Identifier:	methyl 4-(4-fluorophenyl)piperazine-1-carboxylate

Q5H

Q5H
Name:	3-acetamido-2-methylbenzoic acid
Formula:	C10 H11 N O3
SMILES:	O=C(C)Nc1cccc(c1C)C(=O)O
InChi:	InChI=1S/C10H11NO3/c1-6-8(10(13)14)4-3-5-9(6)11-7(2)12/h3-5H,1-2H3,(H,11,12)(H,13,14)
Definition date:	2022-06-01
Last modified:	2023-12-15
Release date:	2023-12-20
Identifier:	3-acetamido-2-methylbenzoic acid

Q63

Q63
Name:	ethyl (2R,3S)-2-fluoro-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)propanoate
Formula:	C9 H12 F N O4
SMILES:	Cc1cc(no1)C(O)C(F)C(=O)OCC
InChi:	InChI=1S/C9H12FNO4/c1-3-14-9(13)7(10)8(12)6-4-5(2)15-11-6/h4,7-8,12H,3H2,1-2H3
Definition date:	2022-06-01
Last modified:	2023-12-15
Release date:	2023-12-20
Identifier:	ethyl (2R,3S)-2-fluoro-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)propanoate

Q6C

Q6C
Name:	ethyl (2R,3S)-3-(4-chloropyridin-2-yl)-2-fluoro-3-hydroxypropanoate
Formula:	C10 H11 Cl F N O3
SMILES:	Clc1ccnc(c1)C(O)C(F)C(=O)OCC
InChi:	InChI=1S/C10H11ClFNO3/c1-2-16-10(15)8(12)9(14)7-5-6(11)3-4-13-7/h3-5,8-9,14H,2H2,1H3
Definition date:	2022-06-01
Last modified:	2023-12-15
Release date:	2023-12-20
Identifier:	ethyl (2R,3S)-3-(4-chloropyridin-2-yl)-2-fluoro-3-hydroxypropanoate

Q6X

Q6X
Name:	N-(4-fluorobenzoyl)-N-methylglycine
Formula:	C10 H10 F N O3
SMILES:	O=C(c1ccc(F)cc1)N(C)CC(=O)O
InChi:	InChI=1S/C10H10FNO3/c1-12(6-9(13)14)10(15)7-2-4-8(11)5-3-7/h2-5H,6H2,1H3,(H,13,14)
Definition date:	2022-06-01
Last modified:	2023-12-15
Release date:	2023-12-20
Identifier:	N-(4-fluorobenzoyl)-N-methylglycine

Q76

Q76
Name:	N-[3-(trifluoromethyl)-1H-pyrazol-5-yl]-L-alaninamide
Formula:	C7 H9 F3 N4 O
SMILES:	FC(F)(F)c1cc(NC(=O)C(C)N)[NH]n1
InChi:	InChI=1S/C7H9F3N4O/c1-3(11)6(15)12-5-2-4(13-14-5)7(8,9)10/h2-3H,11H2,1H3,(H2,12,13,14,15)
Definition date:	2022-06-01
Last modified:	2023-12-15
Release date:	2023-12-20
Identifier:	N-[3-(trifluoromethyl)-1H-pyrazol-5-yl]-L-alaninamide

Q7X

Q7X
Name:	1-[(2R)-8-fluoro-2-methyl-2,3-dihydro-4H-1,4-benzoxazin-4-yl]ethan-1-one
Formula:	C11 H12 F N O2
SMILES:	CC(=O)N1CC(C)Oc2c(F)cccc21
InChi:	InChI=1S/C11H12FNO2/c1-7-6-13(8(2)14)10-5-3-4-9(12)11(10)15-7/h3-5,7H,6H2,1-2H3
Definition date:	2022-06-01
Last modified:	2023-12-15
Release date:	2023-12-20
Identifier:	1-[(2R)-8-fluoro-2-methyl-2,3-dihydro-4H-1,4-benzoxazin-4-yl]ethan-1-one

XJB

XJB
Name:	3-[2-(3-{[2,4-diamino-6-(4-methoxyphenyl)pyrimidin-5-yl]oxy}propoxy)phenyl]propanoic acid
Formula:	C23 H26 N4 O5
SMILES:	Nc1nc(c2ccc(OC)cc2)c(OCCCOc2ccccc2CCC(=O)O)c(N)n1
InChi:	InChI=1S/C23H26N4O5/c1-30-17-10-7-16(8-11-17)20-21(22(24)27-23(25)26-20)32-14-4-13-31-18-6-3-2-5-15(18)9-12-19(28)29/h2-3,5-8,10-11H,4,9,12-14H2,1H3,(H,28,29)(H4,24,25,26,27)
Definition date:	2022-11-22
Last modified:	2023-12-08
Release date:	2023-12-13
Identifier:	3-[2-(3-{[2,4-diamino-6-(4-methoxyphenyl)pyrimidin-5-yl]oxy}propoxy)phenyl]propanoic acid

V8O

V8O
Name:	5-(5-methyl-6-quinolin-5-yl-pyridin-3-yl)thiophene-2-sulfonamide
Formula:	C19 H15 N3 O2 S2
SMILES:	Cc1cc(cnc1c2cccc3ncccc23)c4sc(cc4)[S](N)(=O)=O
InChi:	InChI=1S/C19H15N3O2S2/c1-12-10-13(17-7-8-18(25-17)26(20,23)24)11-22-19(12)15-4-2-6-16-14(15)5-3-9-21-16/h2-11H,1H3,(H2,20,23,24)
Definition date:	2023-02-27
Last modified:	2023-12-08
Release date:	2023-12-13
Identifier:	5-(5-methyl-6-quinolin-5-yl-pyridin-3-yl)thiophene-2-sulfonamide

XJN

XJN
Name:	3-(2-{3-[(2,4-diamino-6-pentylpyrimidin-5-yl)oxy]propoxy}phenyl)propanoic acid
Formula:	C21 H30 N4 O4
SMILES:	Nc1nc(CCCCC)c(OCCCOc2ccccc2CCC(=O)O)c(N)n1
InChi:	InChI=1S/C21H30N4O4/c1-2-3-4-9-16-19(20(22)25-21(23)24-16)29-14-7-13-28-17-10-6-5-8-15(17)11-12-18(26)27/h5-6,8,10H,2-4,7,9,11-14H2,1H3,(H,26,27)(H4,22,23,24,25)
Definition date:	2022-11-23
Last modified:	2023-12-08
Release date:	2023-12-13
Identifier:	3-(2-{3-[(2,4-diamino-6-pentylpyrimidin-5-yl)oxy]propoxy}phenyl)propanoic acid

XJT

XJT
Name:	3-{2-[3-({(6M)-2,4-diamino-6-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl}oxy)propoxy]phenyl}propanoic acid
Formula:	C23 H23 F3 N4 O4
SMILES:	Nc1nc(c2cc(ccc2)C(F)(F)F)c(OCCCOc2ccccc2CCC(=O)O)c(N)n1
InChi:	InChI=1S/C23H23F3N4O4/c24-23(25,26)16-7-3-6-15(13-16)19-20(21(27)30-22(28)29-19)34-12-4-11-33-17-8-2-1-5-14(17)9-10-18(31)32/h1-3,5-8,13H,4,9-12H2,(H,31,32)(H4,27,28,29,30)
Definition date:	2022-11-23
Last modified:	2023-12-08
Release date:	2023-12-13
Identifier:	3-{2-[3-({(6M)-2,4-diamino-6-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl}oxy)propoxy]phenyl}propanoic acid

XJZ

XJZ
Name:	3-{2-[3-({2,4-diamino-6-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl}oxy)propoxy]phenyl}propanoic acid
Formula:	C23 H23 F3 N4 O4
SMILES:	Nc1nc(c2ccc(cc2)C(F)(F)F)c(OCCCOc2ccccc2CCC(=O)O)c(N)n1
InChi:	InChI=1S/C23H23F3N4O4/c24-23(25,26)16-9-6-15(7-10-16)19-20(21(27)30-22(28)29-19)34-13-3-12-33-17-5-2-1-4-14(17)8-11-18(31)32/h1-2,4-7,9-10H,3,8,11-13H2,(H,31,32)(H4,27,28,29,30)
Definition date:	2022-11-23
Last modified:	2023-12-08
Release date:	2023-12-13
Identifier:	3-{2-[3-({2,4-diamino-6-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl}oxy)propoxy]phenyl}propanoic acid

YIZ

YIZ
Name:	4-(acetamidomethyl)-N-hydroxybenzamide
Formula:	C10 H12 N2 O3
SMILES:	ONC(=O)c1ccc(CNC(C)=O)cc1
InChi:	InChI=1S/C10H12N2O3/c1-7(13)11-6-8-2-4-9(5-3-8)10(14)12-15/h2-5,15H,6H2,1H3,(H,11,13)(H,12,14)
Definition date:	2023-02-06
Last modified:	2023-12-08
Release date:	2023-12-13
Identifier:	4-(acetamidomethyl)-N-hydroxybenzamide

YJ5

YJ5
Name:	4-[(N-butylpentanamido)methyl]-N-hydroxybenzamide
Formula:	C17 H26 N2 O3
SMILES:	CCCCC(=O)N(CCCC)Cc1ccc(cc1)C(=O)NO
InChi:	InChI=1S/C17H26N2O3/c1-3-5-7-16(20)19(12-6-4-2)13-14-8-10-15(11-9-14)17(21)18-22/h8-11,22H,3-7,12-13H2,1-2H3,(H,18,21)
Definition date:	2023-02-06
Last modified:	2023-12-08
Release date:	2023-12-13
Identifier:	4-[(N-butylpentanamido)methyl]-N-hydroxybenzamide

XK8

XK8
Name:	3-[2-(3-{[2,4-diamino-6-(4-hydroxybutyl)pyrimidin-5-yl]oxy}propoxy)phenyl]propanoic acid
Formula:	C20 H28 N4 O5
SMILES:	Nc1nc(CCCCO)c(OCCCOc2ccccc2CCC(=O)O)c(N)n1
InChi:	InChI=1S/C20H28N4O5/c21-19-18(15(7-3-4-11-25)23-20(22)24-19)29-13-5-12-28-16-8-2-1-6-14(16)9-10-17(26)27/h1-2,6,8,25H,3-5,7,9-13H2,(H,26,27)(H4,21,22,23,24)
Definition date:	2022-11-23
Last modified:	2023-12-08
Release date:	2023-12-13
Identifier:	3-[2-(3-{[2,4-diamino-6-(4-hydroxybutyl)pyrimidin-5-yl]oxy}propoxy)phenyl]propanoic acid

XKI

XKI
Name:	3-{2-[3-({(6M)-2,4-diamino-6-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl}oxy)propoxy]phenyl}propanoic acid
Formula:	C23 H23 F3 N4 O4
SMILES:	Nc1nc(c2ccccc2C(F)(F)F)c(OCCCOc2ccccc2CCC(=O)O)c(N)n1
InChi:	InChI=1S/C23H23F3N4O4/c24-23(25,26)16-8-3-2-7-15(16)19-20(21(27)30-22(28)29-19)34-13-5-12-33-17-9-4-1-6-14(17)10-11-18(31)32/h1-4,6-9H,5,10-13H2,(H,31,32)(H4,27,28,29,30)
Definition date:	2022-11-23
Last modified:	2023-12-08
Release date:	2023-12-13
Identifier:	3-{2-[3-({(6M)-2,4-diamino-6-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl}oxy)propoxy]phenyl}propanoic acid

XLK

XLK
Name:	(5R)-5-[(1R,3aS,3bR,5aR,7R,9aS,9bS,11S,11aR)-7,11-dihydroxy-9a,11a-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-1-fluorohexan-2-one (non-preferred name)
Formula:	C25 H41 F O3
SMILES:	FCC(=O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C21C
InChi:	InChI=1S/C25H41FO3/c1-15(4-6-18(28)14-26)20-8-9-21-19-7-5-16-12-17(27)10-11-24(16,2)22(19)13-23(29)25(20,21)3/h15-17,19-23,27,29H,4-14H2,1-3H3/t15-,16-,17-,19+,20-,21+,22+,23+,24+,25-/m1/s1
Definition date:	2022-11-29
Last modified:	2023-12-08
Release date:	2023-12-13
Identifier:	(5R)-5-[(1R,3aS,3bR,5aR,7R,9aS,9bS,11S,11aR)-7,11-dihydroxy-9a,11a-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-1-fluorohexan-2-one (non-preferred name)

WOK

WOK
Name:	(1R,2S,5S)-N-{(1S,2S)-1-(5-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)c1nc3cc(F)ccc3s1)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)39-12-15-19(29(15,4)5)20(39)24(42)36-17(10-13-8-9-35-23(13)41)21(40)25-37-16-11-14(31)6-7-18(16)45-25/h6-7,11,13,15,17,19-22,40H,8-10,12H2,1-5H3,(H,35,41)(H,36,42)(H,38,44)/t13-,15-,17-,19-,20-,21-,22+/m0/s1
Synonyms:	Inhibitor TKB-272, hemithioacetal bound form
Definition date:	2023-10-09
Last modified:	2023-12-08
Release date:	2023-12-13
Identifier:	(1R,2S,5S)-N-{(1S,2S)-1-(5-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

XLW

XLW
Name:	5-fluoro-2-({[(3M)-3-(pyrimidin-4-yl)pyridin-2-yl]amino}methyl)phenol
Formula:	C16 H13 F N4 O
SMILES:	Fc1ccc(CNc2ncccc2c2ccncn2)c(O)c1
InChi:	InChI=1S/C16H13FN4O/c17-12-4-3-11(15(22)8-12)9-20-16-13(2-1-6-19-16)14-5-7-18-10-21-14/h1-8,10,22H,9H2,(H,19,20)
Definition date:	2022-11-29
Last modified:	2023-12-08
Release date:	2023-12-13
Identifier:	5-fluoro-2-({[(3M)-3-(pyrimidin-4-yl)pyridin-2-yl]amino}methyl)phenol

XM6

XM6
Name:	2-({[(2M)-[2,3'-bipyridin]-2'-yl]amino}methyl)-5-fluorophenol
Formula:	C17 H14 F N3 O
SMILES:	Fc1ccc(CNc2ncccc2c2ccccn2)c(O)c1
InChi:	InChI=1S/C17H14FN3O/c18-13-7-6-12(16(22)10-13)11-21-17-14(4-3-9-20-17)15-5-1-2-8-19-15/h1-10,22H,11H2,(H,20,21)
Definition date:	2022-11-29
Last modified:	2023-12-08
Release date:	2023-12-13
Identifier:	2-({[(2M)-[2,3'-bipyridin]-2'-yl]amino}methyl)-5-fluorophenol

XML

XML
Name:	5-fluoro-2-({[(3M)-3-(1H-imidazol-4-yl)pyridin-2-yl]amino}methyl)phenol
Formula:	C15 H13 F N4 O
SMILES:	Fc1ccc(CNc2ncccc2c2c[NH]cn2)c(O)c1
InChi:	InChI=1S/C15H13FN4O/c16-11-4-3-10(14(21)6-11)7-19-15-12(2-1-5-18-15)13-8-17-9-20-13/h1-6,8-9,21H,7H2,(H,17,20)(H,18,19)
Definition date:	2022-11-29
Last modified:	2023-12-08
Release date:	2023-12-13
Identifier:	5-fluoro-2-({[(3M)-3-(1H-imidazol-4-yl)pyridin-2-yl]amino}methyl)phenol

XMR

XMR
Name:	5-fluoro-2-({[(3M)-3-(1,3-oxazol-4-yl)pyridin-2-yl]amino}methyl)phenol
Formula:	C15 H12 F N3 O2
SMILES:	Fc1ccc(CNc2ncccc2c2cocn2)c(O)c1
InChi:	InChI=1S/C15H12FN3O2/c16-11-4-3-10(14(20)6-11)7-18-15-12(2-1-5-17-15)13-8-21-9-19-13/h1-6,8-9,20H,7H2,(H,17,18)
Definition date:	2022-11-29
Last modified:	2023-12-08
Release date:	2023-12-13
Identifier:	5-fluoro-2-({[(3M)-3-(1,3-oxazol-4-yl)pyridin-2-yl]amino}methyl)phenol

XMX

XMX
Name:	5-fluoro-2-({[(3M)-3-(1,2-oxazol-3-yl)pyridin-2-yl]amino}methyl)phenol
Formula:	C15 H12 F N3 O2
SMILES:	Fc1ccc(CNc2ncccc2c2ccon2)c(O)c1
InChi:	InChI=1S/C15H12FN3O2/c16-11-4-3-10(14(20)8-11)9-18-15-12(2-1-6-17-15)13-5-7-21-19-13/h1-8,20H,9H2,(H,17,18)
Definition date:	2022-11-29
Last modified:	2023-12-08
Release date:	2023-12-13
Identifier:	5-fluoro-2-({[(3M)-3-(1,2-oxazol-3-yl)pyridin-2-yl]amino}methyl)phenol

XN5

XN5
Name:	5-fluoro-2-({[(3M)-3-(1,2-thiazol-3-yl)pyridin-2-yl]amino}methyl)phenol
Formula:	C15 H12 F N3 O S
SMILES:	Fc1ccc(CNc2ncccc2c2ccsn2)c(O)c1
InChi:	InChI=1S/C15H12FN3OS/c16-11-4-3-10(14(20)8-11)9-18-15-12(2-1-6-17-15)13-5-7-21-19-13/h1-8,20H,9H2,(H,17,18)
Definition date:	2022-11-29
Last modified:	2023-12-08
Release date:	2023-12-13
Identifier:	5-fluoro-2-({[(3M)-3-(1,2-thiazol-3-yl)pyridin-2-yl]amino}methyl)phenol

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