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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
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
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
T5R
T5R
Name:6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazin-3-one
Formula:C23 H18 F3 N O4 S
SMILES:OC1=C(C(=O)CCC1)C(=O)c2ccc3SCC(=O)N(Cc4ccc(cc4)C(F)(F)F)c3c2
InChi:InChI=1S/C23H18F3NO4S/c24-23(25,26)15-7-4-13(5-8-15)11-27-16-10-14(6-9-19(16)32-12-20(27)30)22(31)21-17(28)2-1-3-18(21)29/h4-10,28H,1-3,11-12H2
Definition date:2023-04-20
Last modified:2023-12-15
Release date:2023-12-20
Identifier:6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazin-3-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

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数据于2024-09-11公开中

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