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P73
P73
Name:1-[2,6-bis(bromanyl)-4-propan-2-yl-phenyl]-3-pyridin-3-yl-urea
Formula:C15 H15 Br2 N3 O
SMILES:CC(C)c1cc(Br)c(NC(=O)Nc2cccnc2)c(Br)c1
InChi:InChI=1S/C15H15Br2N3O/c1-9(2)10-6-12(16)14(13(17)7-10)20-15(21)19-11-4-3-5-18-8-11/h3-9H,1-2H3,(H2,19,20,21)
Definition date:2023-03-04
Last modified:2023-10-13
Release date:2023-10-18
Identifier:1-[2,6-bis(bromanyl)-4-propan-2-yl-phenyl]-3-pyridin-3-yl-urea
I0U
I0U
Name:5-[5-bromanyl-1-[[(3~{S})-1-ethanoylpiperidin-3-yl]methyl]benzimidazol-2-yl]-1,3-dimethyl-pyridin-2-one
Formula:C22 H25 Br N4 O2
SMILES:CN1C=C(C=C(C)C1=O)c2nc3cc(Br)ccc3n2C[CH]4CCCN(C4)C(C)=O
InChi:InChI=1S/C22H25BrN4O2/c1-14-9-17(13-25(3)22(14)29)21-24-19-10-18(23)6-7-20(19)27(21)12-16-5-4-8-26(11-16)15(2)28/h6-7,9-10,13,16H,4-5,8,11-12H2,1-3H3/t16-/m1/s1
Definition date:2023-07-25
Last modified:2023-10-13
Release date:2023-10-18
Identifier:5-[5-bromanyl-1-[[(3~{S})-1-ethanoylpiperidin-3-yl]methyl]benzimidazol-2-yl]-1,3-dimethyl-pyridin-2-one
VDG
VDG
Name:(2S)-2-[[(2S,3S,4S)-5-aminocarbonyloxy-2-azanyl-3,4-bis(oxidanyl)pentanoyl]amino]-2-[(2R,3S,4R,5R)-5-[5-(hydroxymethyl)-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]ethanoic acid
Formula:C17 H25 N5 O13
SMILES:N[CH]([CH](O)[CH](O)COC(N)=O)C(=O)N[CH]([CH]1O[CH]([CH](O)[CH]1O)N2C=C(CO)C(=O)NC2=O)C(O)=O
InChi:InChI=1S/C17H25N5O13/c18-6(8(25)5(24)3-34-16(19)32)13(29)20-7(15(30)31)11-9(26)10(27)14(35-11)22-1-4(2-23)12(28)21-17(22)33/h1,5-11,14,23-27H,2-3,18H2,(H2,19,32)(H,20,29)(H,30,31)(H,21,28,33)/t5-,6-,7-,8+,9-,10+,11+,14+/m0/s1
Definition date:2023-07-19
Last modified:2023-10-13
Release date:2023-10-18
Identifier:(2~{S})-2-[[(2~{S},3~{S},4~{S})-5-aminocarbonyloxy-2-azanyl-3,4-bis(oxidanyl)pentanoyl]amino]-2-[(2~{R},3~{S},4~{R},5~{R})-5-[5-(hydroxymethyl)-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]ethanoic acid
VJL
VJL
Name:Co-linked Tetra-amido macrocyclic ligand
Formula:C29 H37 Co N7 O6 S
SMILES:CC1(C)N2C(=O)C(C)(C)C(=O)N3C(C)(C)C(=O)N4c5cc(ccc5N(C1=O)[Co]234)C(=O)NCCCC[CH]6SC[CH]7NC(=O)N[CH]67
InChi:InChI=1S/C29H41N7O6S.Co/c1-27(2)22(38)35-28(3,4)24(40)31-16-11-10-15(13-17(16)32-25(41)29(5,6)36-23(27)39)21(37)30-12-8-7-9-19-20-18(14-43-19)33-26(42)34-20
Definition date:2023-03-09
Last modified:2023-10-13
Release date:2023-10-18
E47
E47
Name:5-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-oxidanyl-benzaldehyde
Formula:C17 H16 N4 O3
SMILES:Oc1ccc(cc1C=O)c2c[nH]c3ncnc(N4CCOCC4)c23
InChi:InChI=1S/C17H16N4O3/c22-9-12-7-11(1-2-14(12)23)13-8-18-16-15(13)17(20-10-19-16)21-3-5-24-6-4-21/h1-2,7-10,23H,3-6H2,(H,18,19,20)
Definition date:2023-06-13
Last modified:2023-10-13
Release date:2023-10-18
Identifier:5-(4-morpholin-4-yl-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl)-2-oxidanyl-benzaldehyde
WIJ
WIJ
Name:N-(2-carbamoylphenyl)-5-nitro-1-benzothiophene-2-carboxamide
Formula:C16 H11 N3 O4 S
SMILES:NC(=O)c1ccccc1NC(=O)c1cc2cc(ccc2s1)[N+]([O-])=O
InChi:InChI=1S/C16H11N3O4S/c17-15(20)11-3-1-2-4-12(11)18-16(21)14-8-9-7-10(19(22)23)5-6-13(9)24-14/h1-8H,(H2,17,20)(H,18,21)
Definition date:2023-10-04
Last modified:2023-10-13
Release date:2023-10-18
Identifier:N-(2-carbamoylphenyl)-5-nitro-1-benzothiophene-2-carboxamide
UTO
UTO
Name:6-[(5-pyridin-2-yl-1,2$l^{4},3,4-tetrazacyclopenta-1,3-dien-2-yl)methyl]pyridine-3-carbohydrazide
Formula:C13 H12 N8 O
SMILES:NNC(=O)c1ccc(Cn2nnc(n2)c3ccccn3)nc1
InChi:InChI=1S/C13H12N8O/c14-17-13(22)9-4-5-10(16-7-9)8-21-19-12(18-20-21)11-3-1-2-6-15-11/h1-7H,8,14H2,(H,17,22)
Definition date:2023-02-13
Last modified:2023-10-13
Release date:2023-10-18
Identifier:6-[(5-pyridin-2-yl-1,2,3,4-tetrazol-2-yl)methyl]pyridine-3-carbohydrazide
WNK
WNK
Name:N-[3-({(4P)-4-[(3M)-1-tert-butyl-3-(3-hydroxyphenyl)-1H-pyrazol-4-yl]pyridin-2-yl}amino)propyl]-4-hydroxybenzene-1-sulfonamide
Formula:C27 H31 N5 O4 S
SMILES:CC(C)(C)n1cc(c(n1)c1cc(O)ccc1)c1ccnc(NCCCNS(=O)(=O)c2ccc(O)cc2)c1
InChi:InChI=1S/C27H31N5O4S/c1-27(2,3)32-18-24(26(31-32)20-6-4-7-22(34)16-20)19-12-15-29-25(17-19)28-13-5-14-30-37(35,36)23-10-8-21(33)9-11-23/h4,6-12,15-18,30,33-34H,5,13-14H2,1-3H3,(H,28,29)
Definition date:2022-10-03
Last modified:2023-10-13
Release date:2023-10-18
Identifier:N-[3-({(4P)-4-[(3M)-1-tert-butyl-3-(3-hydroxyphenyl)-1H-pyrazol-4-yl]pyridin-2-yl}amino)propyl]-4-hydroxybenzene-1-sulfonamide
WQ6
WQ6
Name:(2-{[1-(methanesulfonyl)piperidin-4-yl]amino}quinazolin-7-yl)[(2S)-2-methylpyrrolidin-1-yl]methanone
Formula:C20 H27 N5 O3 S
SMILES:O=S(C)(=O)N1CCC(Nc2nc3cc(ccc3cn2)C(=O)N2CCCC2C)CC1
InChi:InChI=1S/C20H27N5O3S/c1-14-4-3-9-25(14)19(26)15-5-6-16-13-21-20(23-18(16)12-15)22-17-7-10-24(11-8-17)29(2,27)28/h5-6,12-14,17H,3-4,7-11H2,1-2H3,(H,21,22,23)/t14-/m0/s1
Definition date:2022-10-12
Last modified:2023-10-13
Release date:2023-10-18
Identifier:(2-{[1-(methanesulfonyl)piperidin-4-yl]amino}quinazolin-7-yl)[(2S)-2-methylpyrrolidin-1-yl]methanone
WQK
WQK
Name:N,3-dimethyl-4-({7-[(2S)-2-methylpyrrolidine-1-carbonyl]quinazolin-2-yl}amino)benzene-1-sulfonamide
Formula:C22 H25 N5 O3 S
SMILES:CC1CCCN1C(=O)c1cc2nc(Nc3ccc(cc3C)S(=O)(=O)NC)ncc2cc1
InChi:InChI=1S/C22H25N5O3S/c1-14-11-18(31(29,30)23-3)8-9-19(14)25-22-24-13-17-7-6-16(12-20(17)26-22)21(28)27-10-4-5-15(27)2/h6-9,11-13,15,23H,4-5,10H2,1-3H3,(H,24,25,26)/t15-/m0/s1
Definition date:2022-10-13
Last modified:2023-10-13
Release date:2023-10-18
Identifier:N,3-dimethyl-4-({7-[(2S)-2-methylpyrrolidine-1-carbonyl]quinazolin-2-yl}amino)benzene-1-sulfonamide
XDU
XDU
Name:4-[(E)-2-(2,4-dichlorophenyl)ethenyl]-6-(trifluoromethyl)pyrimidin-2-ol
Formula:C13 H7 Cl2 F3 N2 O
SMILES:Oc1nc(/C=C/c2ccc(Cl)cc2Cl)cc(n1)C(F)(F)F
InChi:InChI=1S/C13H7Cl2F3N2O/c14-8-3-1-7(10(15)5-8)2-4-9-6-11(13(16,17)18)20-12(21)19-9/h1-6H,(H,19,20,21)/b4-2+
Definition date:2022-11-14
Last modified:2023-10-13
Release date:2023-10-18
Identifier:4-[(E)-2-(2,4-dichlorophenyl)ethenyl]-6-(trifluoromethyl)pyrimidin-2-ol
XE0
XE0
Name:4-[2-(2,4-dichlorophenyl)ethyl]-6-(trifluoromethyl)pyrimidin-2-ol
Formula:C13 H9 Cl2 F3 N2 O
SMILES:Oc1nc(CCc2ccc(Cl)cc2Cl)cc(n1)C(F)(F)F
InChi:InChI=1S/C13H9Cl2F3N2O/c14-8-3-1-7(10(15)5-8)2-4-9-6-11(13(16,17)18)20-12(21)19-9/h1,3,5-6H,2,4H2,(H,19,20,21)
Definition date:2022-11-14
Last modified:2023-10-13
Release date:2023-10-18
Identifier:4-[2-(2,4-dichlorophenyl)ethyl]-6-(trifluoromethyl)pyrimidin-2-ol
ZJX
ZJX
Name:1-[(3P)-3-(3-chloro-2-fluorophenyl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine
Formula:C17 H18 Cl F N6
SMILES:CC1(N)CCN(CC1)c1nc2[NH]nc(c2nc1)c1cccc(Cl)c1F
InChi:InChI=1S/C17H18ClFN6/c1-17(20)5-7-25(8-6-17)12-9-21-15-14(23-24-16(15)22-12)10-3-2-4-11(18)13(10)19/h2-4,9H,5-8,20H2,1H3,(H,22,23,24)
Definition date:2023-06-27
Last modified:2023-10-06
Release date:2023-10-11
Identifier:1-[(3P)-3-(3-chloro-2-fluorophenyl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine
YXT
YXT
Name:ralimetinib
Formula:C24 H29 F N6
SMILES:Fc1ccc(cc1)c1nc([NH]c1c1ccc2nc(N)n(CC(C)(C)C)c2n1)C(C)(C)C
InChi:InChI=1S/C24H29FN6/c1-23(2,3)13-31-20-17(28-22(31)26)12-11-16(27-20)19-18(14-7-9-15(25)10-8-14)29-21(30-19)24(4,5)6/h7-12H,13H2,1-6H3,(H2,26,28)(H,29,30)
Synonyms:(5P)-5-[2-tert-butyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-(2,2-dimethylpropyl)-3H-imidazo[4,5-b]pyridin-2-amine
Definition date:2023-03-03
Last modified:2023-10-06
Release date:2023-10-11
Identifier:(5P)-5-[2-tert-butyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-(2,2-dimethylpropyl)-3H-imidazo[4,5-b]pyridin-2-amine
YKU
YKU
Name:3-cyano-N-(1,3-diphenyl-1H-pyrazol-5-yl)benzamide
Formula:C23 H16 N4 O
SMILES:N#Cc1cccc(c1)C(=O)Nc1cc(nn1c1ccccc1)c1ccccc1
InChi:InChI=1S/C23H16N4O/c24-16-17-8-7-11-19(14-17)23(28)25-22-15-21(18-9-3-1-4-10-18)26-27(22)20-12-5-2-6-13-20/h1-15H,(H,25,28)
Definition date:2023-06-19
Last modified:2023-10-06
Release date:2023-10-11
Identifier:3-cyano-N-(1,3-diphenyl-1H-pyrazol-5-yl)benzamide
Y33
Y33
Name:(5R)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-5-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid
Formula:C17 H27 N3 O6 S
SMILES:CC1(CC(SC2CC(NC2)C(=O)N(C)C)=C(N1)C(=O)O)C(C(O)C)C(=O)O
InChi:InChI=1S/C17H27N3O6S/c1-8(21)12(15(23)24)17(2)6-11(13(19-17)16(25)26)27-9-5-10(18-7-9)14(22)20(3)4/h8-10,12,18-19,21H,5-7H2,1-4H3,(H,23,24)(H,25,26)/t8-,9+,10+,12+,17-/m1/s1
Definition date:2023-01-03
Last modified:2023-10-06
Release date:2023-10-11
Identifier:(5R)-5-[(1S,2R)-1-carboxy-2-hydroxypropyl]-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-5-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid
YR2
YR2
Name:(3R)-1'-[3-(3,4-dihydro-1,5-naphthyridin-1(2H)-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3H-spiro[[1]benzofuran-2,4'-piperidin]-3-amine
Formula:C25 H26 N8 O
SMILES:NC1c2ccccc2OC21CCN(CC2)c1cnc2c(n[NH]c2n1)N1CCCc2ncccc21
InChi:InChI=1S/C25H26N8O/c26-22-16-5-1-2-8-19(16)34-25(22)9-13-32(14-10-25)20-15-28-21-23(29-20)30-31-24(21)33-12-4-6-17-18(33)7-3-11-27-17/h1-3,5,7-8,11,15,22H,4,6,9-10,12-14,26H2,(H,29,30,31)/t22-/m1/s1
Definition date:2023-06-20
Last modified:2023-10-06
Release date:2023-10-11
Identifier:(3R)-1'-[3-(3,4-dihydro-1,5-naphthyridin-1(2H)-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3H-spiro[[1]benzofuran-2,4'-piperidin]-3-amine
ZCF
ZCF
Name:N-methyl-1-{3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}-N-[(1-methyl-1H-pyrazol-4-yl)methyl]methanamine
Formula:C21 H27 N5 O
SMILES:Cn1cc(cn1)CN(C)Cc1nc(no1)C1(CCCC1)c1ccc(C)cc1
InChi:InChI=1S/C21H27N5O/c1-16-6-8-18(9-7-16)21(10-4-5-11-21)20-23-19(27-24-20)15-25(2)13-17-12-22-26(3)14-17/h6-9,12,14H,4-5,10-11,13,15H2,1-3H3
Definition date:2023-03-08
Last modified:2023-10-06
Release date:2023-10-11
Identifier:N-methyl-1-{3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}-N-[(1-methyl-1H-pyrazol-4-yl)methyl]methanamine
ZW7
ZW7
Name:N-{(1S)-2-[(1R,5S,6S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl}-4'-(trifluoromethyl)[1,1'-biphenyl]-2-carboxamide
Formula:C29 H24 F6 N2 O3
SMILES:O=C(C(NC(=O)c1ccccc1c1ccc(cc1)C(F)(F)F)c1cccc(c1)C(F)(F)F)N1CC2C(CO)C2C1
InChi:InChI=1S/C29H24F6N2O3/c30-28(31,32)18-10-8-16(9-11-18)20-6-1-2-7-21(20)26(39)36-25(17-4-3-5-19(12-17)29(33,34)35)27(40)37-13-22-23(14-37)24(22)15-38/h1-12,22-25,38H,13-15H2,(H,36,39)/t22-,23+,24+,25-/m0/s1
Definition date:2023-04-10
Last modified:2023-10-06
Release date:2023-10-11
Identifier:N-{(1S)-2-[(1R,5S,6S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl}-4'-(trifluoromethyl)[1,1'-biphenyl]-2-carboxamide
ZWA
ZWA
Name:N-[(1S)-2-(dimethylamino)-2-oxo-1-{3-[3-(2,2,2-trifluoroethyl)azetidin-1-yl]phenyl}ethyl]-4'-(trifluoromethyl)[1,1'-biphenyl]-2-carboxamide
Formula:C29 H27 F6 N3 O2
SMILES:FC(F)(F)c1ccc(cc1)c1ccccc1C(=O)NC(c1cccc(c1)N1CC(C1)CC(F)(F)F)C(=O)N(C)C
InChi:InChI=1S/C29H27F6N3O2/c1-37(2)27(40)25(20-6-5-7-22(14-20)38-16-18(17-38)15-28(30,31)32)36-26(39)24-9-4-3-8-23(24)19-10-12-21(13-11-19)29(33,34)35/h3-14,18,25H,15-17H2,1-2H3,(H,36,39)/t25-/m0/s1
Definition date:2023-04-10
Last modified:2023-10-06
Release date:2023-10-11
Identifier:N-[(1S)-2-(dimethylamino)-2-oxo-1-{3-[3-(2,2,2-trifluoroethyl)azetidin-1-yl]phenyl}ethyl]-4'-(trifluoromethyl)[1,1'-biphenyl]-2-carboxamide
YT2
YT2
Name:(1S)-1-{6-[(1S)-1-amino-1,3-dihydrospiro[indene-2,4'-piperidin]-1'-yl]-3-(3,4-dihydro-1,5-naphthyridin-1(2H)-yl)-1H-pyrazolo[3,4-b]pyrazin-5-yl}ethan-1-ol
Formula:C28 H32 N8 O
SMILES:NC1c2ccccc2CC21CCN(CC2)c1nc2[NH]nc(c2nc1C(C)O)N1CCCc2ncccc21
InChi:InChI=1S/C28H32N8O/c1-17(37)22-26(35-14-10-28(11-15-35)16-18-6-2-3-7-19(18)24(28)29)32-25-23(31-22)27(34-33-25)36-13-5-8-20-21(36)9-4-12-30-20/h2-4,6-7,9,12,17,24,37H,5,8,10-11,13-16,29H2,1H3,(H,32,33,34)/t17-,24+/m0/s1
Definition date:2023-06-20
Last modified:2023-10-06
Release date:2023-10-11
Identifier:(1S)-1-{6-[(1S)-1-amino-1,3-dihydrospiro[indene-2,4'-piperidin]-1'-yl]-3-(3,4-dihydro-1,5-naphthyridin-1(2H)-yl)-1H-pyrazolo[3,4-b]pyrazin-5-yl}ethan-1-ol
XVA
XVA
Name:4-(difluoromethyl)-6-(2-{5-[2-(dimethylamino)ethyl]-2,3-difluorophenyl}ethyl)pyridin-2-amine
Formula:C18 H21 F4 N3
SMILES:FC(F)c1cc(CCc2cc(CCN(C)C)cc(F)c2F)nc(N)c1
InChi:InChI=1S/C18H21F4N3/c1-25(2)6-5-11-7-12(17(20)15(19)8-11)3-4-14-9-13(18(21)22)10-16(23)24-14/h7-10,18H,3-6H2,1-2H3,(H2,23,24)
Definition date:2022-12-13
Last modified:2023-10-06
Release date:2023-10-11
Identifier:4-(difluoromethyl)-6-(2-{5-[2-(dimethylamino)ethyl]-2,3-difluorophenyl}ethyl)pyridin-2-amine
XVF
XVF
Name:6-(2-{5-[2-(diethylamino)ethyl]-2,3-difluorophenyl}ethyl)-4-methylpyridin-2-amine
Formula:C20 H27 F2 N3
SMILES:Cc1cc(CCc2cc(CCN(CC)CC)cc(F)c2F)nc(N)c1
InChi:InChI=1S/C20H27F2N3/c1-4-25(5-2)9-8-15-12-16(20(22)18(21)13-15)6-7-17-10-14(3)11-19(23)24-17/h10-13H,4-9H2,1-3H3,(H2,23,24)
Definition date:2022-12-13
Last modified:2023-10-06
Release date:2023-10-11
Identifier:6-(2-{5-[2-(diethylamino)ethyl]-2,3-difluorophenyl}ethyl)-4-methylpyridin-2-amine
XVK
XVK
Name:6-(2-{2,3-difluoro-5-[2-(4-methylpiperazin-1-yl)ethyl]phenyl}ethyl)-4-methylpyridin-2-amine
Formula:C21 H28 F2 N4
SMILES:Cc1cc(nc(N)c1)CCc1cc(CCN2CCN(C)CC2)cc(F)c1F
InChi:InChI=1S/C21H28F2N4/c1-15-11-18(25-20(24)12-15)4-3-17-13-16(14-19(22)21(17)23)5-6-27-9-7-26(2)8-10-27/h11-14H,3-10H2,1-2H3,(H2,24,25)
Definition date:2022-12-13
Last modified:2023-10-06
Release date:2023-10-11
Identifier:6-(2-{2,3-difluoro-5-[2-(4-methylpiperazin-1-yl)ethyl]phenyl}ethyl)-4-methylpyridin-2-amine
XVO
XVO
Name:6-(2-{5-[2-(dimethylamino)ethyl]-2,3-difluorophenyl}ethyl)pyridin-2-amine
Formula:C17 H21 F2 N3
SMILES:Nc1cccc(CCc2cc(CCN(C)C)cc(F)c2F)n1
InChi:InChI=1S/C17H21F2N3/c1-22(2)9-8-12-10-13(17(19)15(18)11-12)6-7-14-4-3-5-16(20)21-14/h3-5,10-11H,6-9H2,1-2H3,(H2,20,21)
Definition date:2022-12-13
Last modified:2023-10-06
Release date:2023-10-11
Identifier:6-(2-{5-[2-(dimethylamino)ethyl]-2,3-difluorophenyl}ethyl)pyridin-2-amine

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数据于2024-07-24公开中

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