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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

Q7E

Q7E
Name:	(2R)-4-(1H-pyrazol-1-yl)butan-2-ol
Formula:	C7 H12 N2 O
SMILES:	OC(C)CCn1cccn1
InChi:	InChI=1S/C7H12N2O/c1-7(10)3-6-9-5-2-4-8-9/h2,4-5,7,10H,3,6H2,1H3
Definition date:	2022-06-01
Last modified:	2023-12-15
Release date:	2023-12-20
Identifier:	(2R)-4-(1H-pyrazol-1-yl)butan-2-ol

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

LYI

LYI
Name:	[(2~{R})-1-octadecoxy-3-[oxidanyl-[(2~{R},3~{R},5~{S},6~{R})-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl]oxy-phosphoryl]oxy-propan-2-yl] (5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoate
Formula:	C47 H85 O12 P
SMILES:	CCCCCCCCCCCCCCCCCCOC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1O)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC
InChi:	InChI=1S/C47H85O12P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-41(48)58-40(39-57-60(54,55)59-47-45(52)43(50)42(49)44(51)46(47)53)38-56-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,40,42-47,49-53H,3-10,12,14-16,18,20-21,23,25-27,29,31-39H2,1-2H3,(H,54,55)/b13-11-,19-17-,24-22-,30-28-/t40-,42-,43-,44+,45-,46-,47-/m1/s1
Definition date:	2023-08-21
Last modified:	2023-12-15
Release date:	2023-12-20
Identifier:	[(2~{R})-1-octadecoxy-3-[oxidanyl-[(2~{R},3~{R},5~{S},6~{R})-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl]oxy-phosphoryl]oxy-propan-2-yl] (5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoate

J6U

J6U
Name:	2-[4-(4-aminobenzene-1-sulfonyl)-2-oxopiperazin-1-yl]-N-[(1R)-2-(3,5-difluorophenyl)-1-{3-[4-(morpholine-4-sulfonyl)phenyl]-4-oxo-3,4-dihydroquinazolin-2-yl}ethyl]acetamide
Formula:	C38 H37 F2 N7 O8 S2
SMILES:	O=S(=O)(N1CCOCC1)c1ccc(cc1)N1C(=Nc2ccccc2C1=O)C(Cc1cc(F)cc(F)c1)NC(=O)CN1CCN(CC1=O)S(=O)(=O)c1ccc(N)cc1
InChi:	InChI=1S/C38H37F2N7O8S2/c39-26-19-25(20-27(40)22-26)21-34(42-35(48)23-44-13-14-46(24-36(44)49)57(53,54)30-9-5-28(41)6-10-30)37-43-33-4-2-1-3-32(33)38(50)47(37)29-7-11-31(12-8-29)56(51,52)45-15-17-55-18-16-45/h1-12,19-20,22,34H,13-18,21,23-24,41H2,(H,42,48)
Definition date:	2023-08-07
Last modified:	2023-12-15
Release date:	2023-12-20
Identifier:	2-[4-(4-aminobenzene-1-sulfonyl)-2-oxopiperazin-1-yl]-N-[(1R)-2-(3,5-difluorophenyl)-1-{3-[4-(morpholine-4-sulfonyl)phenyl]-4-oxo-3,4-dihydroquinazolin-2-yl}ethyl]acetamide

S4R

S4R
Name:	Itacitinib
Formula:	C26 H23 F4 N9 O
SMILES:	Fc1c(ccnc1C(F)(F)F)C(=O)N2CCC(CC2)N3CC(CC#N)(C3)n4cc(cn4)c5ncnc6[nH]ccc56
InChi:	InChI=1S/C26H23F4N9O/c27-20-18(1-7-32-22(20)26(28,29)30)24(40)37-9-3-17(4-10-37)38-13-25(14-38,5-6-31)39-12-16(11-36-39)21-19-2-8-33-23(19)35-15-34-21/h1-2,7-8,11-12,15,17H,3-5,9-10,13-14H2,(H,33,34,35)
Synonyms:	2-[1-[1-[3-fluoranyl-2-(trifluoromethyl)pyridin-4-yl]carbonylpiperidin-4-yl]-3-[4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]ethanenitrile
Definition date:	2022-12-13
Last modified:	2023-12-15
Release date:	2023-12-20
Identifier:	2-[1-[1-[3-fluoranyl-2-(trifluoromethyl)pyridin-4-yl]carbonylpiperidin-4-yl]-3-[4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]ethanenitrile

S59

S59
Name:	Ilginatinib
Formula:	C21 H20 F N7
SMILES:	C[CH](Nc1cc(cc(Nc2cnccn2)n1)c3cnn(C)c3)c4ccc(F)cc4
InChi:	InChI=1S/C21H20FN7/c1-14(15-3-5-18(22)6-4-15)26-19-9-16(17-11-25-29(2)13-17)10-20(27-19)28-21-12-23-7-8-24-21/h3-14H,1-2H3,(H2,24,26,27,28)/t14-/m0/s1
Synonyms:	~{N}6-[(1~{S})-1-(4-fluorophenyl)ethyl]-4-(1-methylpyrazol-4-yl)-~{N}2-pyrazin-2-yl-pyridine-2,6-diamine
Definition date:	2022-12-13
Last modified:	2023-12-15
Release date:	2023-12-20
Identifier:	~{N}6-[(1~{S})-1-(4-fluorophenyl)ethyl]-4-(1-methylpyrazol-4-yl)-~{N}2-pyrazin-2-yl-pyridine-2,6-diamine

S5I

S5I
Name:	Cerdulatinib
Formula:	C20 H27 N7 O3 S
SMILES:	CC[S](=O)(=O)N1CCN(CC1)c2ccc(Nc3ncc(C(N)=O)c(NC4CC4)n3)cc2
InChi:	InChI=1S/C20H27N7O3S/c1-2-31(29,30)27-11-9-26(10-12-27)16-7-5-15(6-8-16)24-20-22-13-17(18(21)28)19(25-20)23-14-3-4-14/h5-8,13-14H,2-4,9-12H2,1H3,(H2,21,28)(H2,22,23,24,25)
Synonyms:	4-(cyclopropylamino)-2-[[4-(4-ethylsulfonylpiperazin-1-yl)phenyl]amino]pyrimidine-5-carboxamide
Definition date:	2022-12-13
Last modified:	2023-12-15
Release date:	2023-12-20
Identifier:	4-(cyclopropylamino)-2-[[4-(4-ethylsulfonylpiperazin-1-yl)phenyl]amino]pyrimidine-5-carboxamide

T2I

T2I
Name:	1,5-dimethyl-3-(naphthalen-1-ylmethyl)-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione
Formula:	C28 H24 N2 O5
SMILES:	CN1C(=O)N(Cc2cccc3ccccc23)C(=O)c4c(C)c(ccc14)C(=O)C5=C(O)CCCC5=O
InChi:	InChI=1S/C28H24N2O5/c1-16-19(26(33)25-22(31)11-6-12-23(25)32)13-14-21-24(16)27(34)30(28(35)29(21)2)15-18-9-5-8-17-7-3-4-10-20(17)18/h3-5,7-10,13-14,31H,6,11-12,15H2,1-2H3
Definition date:	2023-04-19
Last modified:	2023-12-15
Release date:	2023-12-20
Identifier:	1,5-dimethyl-3-(naphthalen-1-ylmethyl)-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione

T4I

T4I
Name:	1,5-dimethyl-3-(naphthalen-2-ylmethyl)-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione
Formula:	C28 H24 N2 O5
SMILES:	CN1C(=O)N(Cc2ccc3ccccc3c2)C(=O)c4c(C)c(ccc14)C(=O)C5=C(O)CCCC5=O
InChi:	InChI=1S/C28H24N2O5/c1-16-20(26(33)25-22(31)8-5-9-23(25)32)12-13-21-24(16)27(34)30(28(35)29(21)2)15-17-10-11-18-6-3-4-7-19(18)14-17/h3-4,6-7,10-14,31H,5,8-9,15H2,1-2H3
Definition date:	2023-04-19
Last modified:	2023-12-15
Release date:	2023-12-20
Identifier:	1,5-dimethyl-3-(naphthalen-2-ylmethyl)-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione

T5I

T5I
Name:	2-[2-chloranyl-4-methylsulfonyl-3-(2-trimethylsilylethoxy)phenyl]carbonyl-3-oxidanyl-cyclohex-2-en-1-one
Formula:	C19 H25 Cl O6 S Si
SMILES:	C[Si](C)(C)CCOc1c(Cl)c(ccc1[S](C)(=O)=O)C(=O)C2=C(O)CCCC2=O
InChi:	InChI=1S/C19H25ClO6SSi/c1-27(24,25)15-9-8-12(17(20)19(15)26-10-11-28(2,3)4)18(23)16-13(21)6-5-7-14(16)22/h8-9,21H,5-7,10-11H2,1-4H3
Definition date:	2023-04-19
Last modified:	2023-12-15
Release date:	2023-12-20
Identifier:	2-[2-chloranyl-4-methylsulfonyl-3-(2-trimethylsilylethoxy)phenyl]carbonyl-3-oxidanyl-cyclohex-2-en-1-one

T8H

T8H
Name:	3-cyclopentyl-1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione
Formula:	C22 H24 N2 O5
SMILES:	CN1C(=O)N(C2CCCC2)C(=O)c3c(C)c(ccc13)C(=O)C4=C(O)CCCC4=O
InChi:	InChI=1S/C22H24N2O5/c1-12-14(20(27)19-16(25)8-5-9-17(19)26)10-11-15-18(12)21(28)24(22(29)23(15)2)13-6-3-4-7-13/h10-11,13,25H,3-9H2,1-2H3
Definition date:	2023-04-20
Last modified:	2023-12-15
Release date:	2023-12-20
Identifier:	3-cyclopentyl-1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione

T8U

T8U
Name:	3-[(4-fluorophenyl)methyl]-1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione
Formula:	C24 H21 F N2 O5
SMILES:	CN1C(=O)N(Cc2ccc(F)cc2)C(=O)c3c(C)c(ccc13)C(=O)C4=C(O)CCCC4=O
InChi:	InChI=1S/C24H21FN2O5/c1-13-16(22(30)21-18(28)4-3-5-19(21)29)10-11-17-20(13)23(31)27(24(32)26(17)2)12-14-6-8-15(25)9-7-14/h6-11,28H,3-5,12H2,1-2H3
Definition date:	2023-04-20
Last modified:	2023-12-15
Release date:	2023-12-20
Identifier:	3-[(4-fluorophenyl)methyl]-1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione

T9O

T9O
Name:	(5R)-2-butanimidoyl-5-[(2R)-2-ethylsulfanylpropyl]-3-oxidanyl-cyclohex-2-en-1-one
Formula:	C15 H25 N O2 S
SMILES:	CCCC(=N)C1=C(O)C[CH](C[CH](C)SCC)CC1=O
InChi:	InChI=1S/C15H25NO2S/c1-4-6-12(16)15-13(17)8-11(9-14(15)18)7-10(3)19-5-2/h10-11,16-17H,4-9H2,1-3H3/b16-12+/t10-,11-/m1/s1
Definition date:	2023-04-20
Last modified:	2023-12-15
Release date:	2023-12-20
Identifier:	(5~{R})-2-butanimidoyl-5-[(2~{R})-2-ethylsulfanylpropyl]-3-oxidanyl-cyclohex-2-en-1-one

Q40

Q40
Name:	1-(2-phenylethyl)piperidine-4-carboxamide
Formula:	C14 H20 N2 O
SMILES:	NC(=O)C1CCN(CCc2ccccc2)CC1
InChi:	InChI=1S/C14H20N2O/c15-14(17)13-7-10-16(11-8-13)9-6-12-4-2-1-3-5-12/h1-5,13H,6-11H2,(H2,15,17)
Definition date:	2022-06-01
Last modified:	2023-12-15
Release date:	2023-12-20
Identifier:	1-(2-phenylethyl)piperidine-4-carboxamide

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

Q4U

Q4U
Name:	N,N-diethyl-3-methyl-1,2-oxazole-5-carboxamide
Formula:	C9 H14 N2 O2
SMILES:	O=C(N(CC)CC)c1cc(C)no1
InChi:	InChI=1S/C9H14N2O2/c1-4-11(5-2)9(12)8-6-7(3)10-13-8/h6H,4-5H2,1-3H3
Definition date:	2022-06-01
Last modified:	2023-12-15
Release date:	2023-12-20
Identifier:	N,N-diethyl-3-methyl-1,2-oxazole-5-carboxamide

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

Q5L

Q5L
Name:	N-(propan-2-yl)-1H-pyrazole-3-carboxamide
Formula:	C7 H11 N3 O
SMILES:	O=C(NC(C)C)c1cc[NH]n1
InChi:	InChI=1S/C7H11N3O/c1-5(2)9-7(11)6-3-4-8-10-6/h3-5H,1-2H3,(H,8,10)(H,9,11)
Definition date:	2022-06-01
Last modified:	2023-12-15
Release date:	2023-12-20
Identifier:	N-(propan-2-yl)-1H-pyrazole-3-carboxamide

U6F

U6F
Name:	5'-O-[(S)-hydroxy{[(S)-hydroxy{[(R)-hydroxy{[(S)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]oxy}phosphoryl]oxy}phosphoryl]oxy}phosphoryl]uridine
Formula:	C9 H18 N2 O24 P6
SMILES:	O=P(O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(N2C=CC(=O)NC2=O)C(O)C1O
InChi:	InChI=1S/C9H18N2O24P6/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(30-8)3-29-37(19,20)32-39(23,24)34-41(27,28)35-40(25,26)33-38(21,22)31-36(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
Definition date:	2022-12-15
Last modified:	2023-12-15
Release date:	2023-12-20
Identifier:	5'-O-[(S)-hydroxy{[(S)-hydroxy{[(R)-hydroxy{[(S)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]oxy}phosphoryl]oxy}phosphoryl]oxy}phosphoryl]uridine

UR0

UR0
Name:	1,7-bis(4-hydroxyphenyl)hepta-1,6-dien-3-one
Formula:	C19 H18 O3
SMILES:	Oc1ccc(C=CCCC(=O)C=Cc2ccc(O)cc2)cc1
InChi:	InChI=1S/C19H18O3/c20-17(10-7-16-8-13-19(22)14-9-16)4-2-1-3-15-5-11-18(21)12-6-15/h1,3,5-14,21-22H,2,4H2/b3-1+,10-7+
Definition date:	2023-06-15
Last modified:	2023-12-15
Release date:	2023-12-20
Identifier:	(1~{E},6~{E})-1,7-bis(4-hydroxyphenyl)hepta-1,6-dien-3-one

V1O

V1O
Name:	5-[[4-(2-bromoethyl)-3,5-dimethoxy-phenyl]diazenyl]-2-methoxy-phenol
Formula:	C17 H19 Br N2 O4
SMILES:	COc1ccc(cc1O)N=Nc2cc(OC)c(CCBr)c(OC)c2
InChi:	InChI=1S/C17H19BrN2O4/c1-22-15-5-4-11(8-14(15)21)19-20-12-9-16(23-2)13(6-7-18)17(10-12)24-3/h4-5,8-10,21H,6-7H2,1-3H3
Definition date:	2023-02-20
Last modified:	2023-12-08
Release date:	2023-12-13
Identifier:	5-[[4-(2-bromoethyl)-3,5-dimethoxy-phenyl]diazenyl]-2-methoxy-phenol

YOT

YOT
Name:	(3S)-3-{5-[(1,2-benzoxazol-3-yl)amino]-1-oxo-1,3-dihydro-2H-isoindol-2-yl}piperidine-2,6-dione
Formula:	C20 H16 N4 O4
SMILES:	O=C1NC(=O)CCC1N1Cc2cc(ccc2C1=O)Nc1noc2ccccc21
InChi:	InChI=1S/C20H16N4O4/c25-17-8-7-15(19(26)22-17)24-10-11-9-12(5-6-13(11)20(24)27)21-18-14-3-1-2-4-16(14)28-23-18/h1-6,9,15H,7-8,10H2,(H,21,23)(H,22,25,26)/t15-/m0/s1
Definition date:	2023-02-15
Last modified:	2023-12-08
Release date:	2023-12-13
Identifier:	(3S)-3-{5-[(1,2-benzoxazol-3-yl)amino]-1-oxo-1,3-dihydro-2H-isoindol-2-yl}piperidine-2,6-dione

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