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O36

O36
Name:	1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-prop-2-ynyl-quinazoline-2,4-dione
Formula:	C20 H18 N2 O5
SMILES:	CN1C(=O)N(CC#C)C(=O)c2c(C)c(ccc12)C(=O)C3=C(O)CCCC3=O
InChi:	InChI=1S/C20H18N2O5/c1-4-10-22-19(26)16-11(2)12(8-9-13(16)21(3)20(22)27)18(25)17-14(23)6-5-7-15(17)24/h1,8-9,23H,5-7,10H2,2-3H3
Definition date:	2023-01-20
Last modified:	2023-12-15
Release date:	2023-12-20
Identifier:	1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-prop-2-ynyl-quinazoline-2,4-dione

O3Q

O3Q
Name:	3-butyl-5-methyl-6-[(2-methyl-3-oxidanylidene-1H-pyrazol-4-yl)carbonyl]-1,2,3-benzotriazin-4-one
Formula:	C17 H19 N5 O3
SMILES:	CCCCN1N=Nc2ccc(c(C)c2C1=O)C(=O)C3=CNN(C)C3=O
InChi:	InChI=1S/C17H19N5O3/c1-4-5-8-22-17(25)14-10(2)11(6-7-13(14)19-20-22)15(23)12-9-18-21(3)16(12)24/h6-7,9,18H,4-5,8H2,1-3H3
Definition date:	2023-01-20
Last modified:	2023-12-15
Release date:	2023-12-20
Identifier:	3-butyl-5-methyl-6-[(2-methyl-3-oxidanylidene-1~{H}-pyrazol-4-yl)carbonyl]-1,2,3-benzotriazin-4-one

O4C

O4C
Name:	5-methyl-6-[(2-methyl-3-oxidanylidene-1H-pyrazol-4-yl)carbonyl]-3-propan-2-yl-1,2,3-benzotriazin-4-one
Formula:	C16 H17 N5 O3
SMILES:	CC(C)N1N=Nc2ccc(c(C)c2C1=O)C(=O)C3=CNN(C)C3=O
InChi:	InChI=1S/C16H17N5O3/c1-8(2)21-16(24)13-9(3)10(5-6-12(13)18-19-21)14(22)11-7-17-20(4)15(11)23/h5-8,17H,1-4H3
Definition date:	2023-01-20
Last modified:	2023-12-15
Release date:	2023-12-20
Identifier:	5-methyl-6-[(2-methyl-3-oxidanylidene-1~{H}-pyrazol-4-yl)carbonyl]-3-propan-2-yl-1,2,3-benzotriazin-4-one

O4O

O4O
Name:	1,4-dimethyl-3-(oxan-4-ylmethyl)-5-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-benzimidazol-2-one
Formula:	C22 H26 N2 O5
SMILES:	CN1C(=O)N(CC2CCOCC2)c3c(C)c(ccc13)C(=O)C4=C(O)CCCC4=O
InChi:	InChI=1S/C22H26N2O5/c1-13-15(21(27)19-17(25)4-3-5-18(19)26)6-7-16-20(13)24(22(28)23(16)2)12-14-8-10-29-11-9-14/h6-7,14,25H,3-5,8-12H2,1-2H3
Definition date:	2023-01-20
Last modified:	2023-12-15
Release date:	2023-12-20
Identifier:	1,4-dimethyl-3-(oxan-4-ylmethyl)-5-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-benzimidazol-2-one

O6R

O6R
Name:	3-[(4-fluorophenyl)methyl]-5-methyl-6-[(2-methyl-3-oxidanylidene-1H-pyrazol-4-yl)carbonyl]-1,2,3-benzotriazin-4-one
Formula:	C20 H16 F N5 O3
SMILES:	CN1NC=C(C1=O)C(=O)c2ccc3N=NN(Cc4ccc(F)cc4)C(=O)c3c2C
InChi:	InChI=1S/C20H16FN5O3/c1-11-14(18(27)15-9-22-25(2)19(15)28)7-8-16-17(11)20(29)26(24-23-16)10-12-3-5-13(21)6-4-12/h3-9,22H,10H2,1-2H3
Definition date:	2023-01-26
Last modified:	2023-12-15
Release date:	2023-12-20
Identifier:	3-[(4-fluorophenyl)methyl]-5-methyl-6-[(2-methyl-3-oxidanylidene-1~{H}-pyrazol-4-yl)carbonyl]-1,2,3-benzotriazin-4-one

O76

O76
Name:	ethyl 5-methyl-6-[(2-methyl-3-oxidanylidene-1H-pyrazol-4-yl)carbonyl]-4-oxidanylidene-3-phenyl-quinazoline-2-carboxylate
Formula:	C23 H20 N4 O5
SMILES:	CCOC(=O)C1=Nc2ccc(c(C)c2C(=O)N1c3ccccc3)C(=O)C4=CNN(C)C4=O
InChi:	InChI=1S/C23H20N4O5/c1-4-32-23(31)20-25-17-11-10-15(19(28)16-12-24-26(3)21(16)29)13(2)18(17)22(30)27(20)14-8-6-5-7-9-14/h5-12,24H,4H2,1-3H3
Definition date:	2023-01-26
Last modified:	2023-12-15
Release date:	2023-12-20
Identifier:	ethyl 5-methyl-6-[(2-methyl-3-oxidanylidene-1~{H}-pyrazol-4-yl)carbonyl]-4-oxidanylidene-3-phenyl-quinazoline-2-carboxylate

O7C

O7C
Name:	1,4-dimethyl-5-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-(phenylmethyl)benzimidazol-2-one
Formula:	C23 H22 N2 O4
SMILES:	CN1C(=O)N(Cc2ccccc2)c3c(C)c(ccc13)C(=O)C4=C(O)CCCC4=O
InChi:	InChI=1S/C23H22N2O4/c1-14-16(22(28)20-18(26)9-6-10-19(20)27)11-12-17-21(14)25(23(29)24(17)2)13-15-7-4-3-5-8-15/h3-5,7-8,11-12,26H,6,9-10,13H2,1-2H3
Definition date:	2023-01-26
Last modified:	2023-12-15
Release date:	2023-12-20
Identifier:	1,4-dimethyl-5-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-(phenylmethyl)benzimidazol-2-one

OAY

OAY
Name:	3-(cyclopropylmethyl)-6-[(5-cyclopropyl-2-methyl-3-oxidanylidene-1H-pyrazol-4-yl)carbonyl]-1,5-dimethyl-quinazoline-2,4-dione
Formula:	C22 H24 N4 O4
SMILES:	CN1NC(=C(C1=O)C(=O)c2ccc3N(C)C(=O)N(CC4CC4)C(=O)c3c2C)C5CC5
InChi:	InChI=1S/C22H24N4O4/c1-11-14(19(27)17-18(13-6-7-13)23-25(3)20(17)28)8-9-15-16(11)21(29)26(10-12-4-5-12)22(30)24(15)2/h8-9,12-13,23H,4-7,10H2,1-3H3
Definition date:	2023-01-27
Last modified:	2023-12-15
Release date:	2023-12-20
Identifier:	3-(cyclopropylmethyl)-6-[(5-cyclopropyl-2-methyl-3-oxidanylidene-1~{H}-pyrazol-4-yl)carbonyl]-1,5-dimethyl-quinazoline-2,4-dione

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

Q5U

Q5U
Name:	1-[(2S)-2,3-dihydro-1,4-benzodioxin-2-yl]-N-methylmethanamine
Formula:	C10 H13 N O2
SMILES:	CNCC1COc2ccccc2O1
InChi:	InChI=1S/C10H13NO2/c1-11-6-8-7-12-9-4-2-3-5-10(9)13-8/h2-5,8,11H,6-7H2,1H3
Definition date:	2022-06-01
Last modified:	2023-12-15
Release date:	2023-12-20
Identifier:	1-[(2S)-2,3-dihydro-1,4-benzodioxin-2-yl]-N-methylmethanamine

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

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

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

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