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A1D5N
A1D5N
表記:(3~{S})-5-methyl-3-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]carbonylamino]hexanoic acid
組成式:C25 H33 N3 O3 S
SMILES:CCC(CC)n1c(Cc2sccc2)nc3cc(ccc13)C(=O)N[CH](CC(C)C)CC(O)=O
InChi:InChI=1S/C25H33N3O3S/c1-5-19(6-2)28-22-10-9-17(25(31)26-18(12-16(3)4)14-24(29)30)13-21(22)27-23(28)15-20-8-7-11-32-20/h7-11,13,16,18-19H,5-6,12,14-15H2,1-4H3,(H,26,31)(H,29,30)/t18-/m0/s1
別名:CMF019
定義日:2024-01-24
最終更新日:2024-03-15
公開日:2024-03-20
識別子（ID）:(3~{S})-5-methyl-3-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]carbonylamino]hexanoic acid
A1H3U
A1H3U
表記:1-[[5-[5-(1~{H}-pyrazol-5-yl)pyridin-2-yl]oxypyridin-2-yl]methyl]piperidin-4-ol
組成式:C19 H21 N5 O2
SMILES:OC1CCN(CC1)Cc2ccc(Oc3ccc(cn3)c4[nH]ncc4)cn2
InChi:InChI=1S/C19H21N5O2/c25-16-6-9-24(10-7-16)13-15-2-3-17(12-20-15)26-19-4-1-14(11-21-19)18-5-8-22-23-18/h1-5,8,11-12,16,25H,6-7,9-10,13H2,(H,22,23)
別名:LIPID FRAGMENT
定義日:2024-02-06
最終更新日:2024-03-15
公開日:2024-03-20
識別子（ID）:1-[[5-[5-(1~{H}-pyrazol-5-yl)pyridin-2-yl]oxypyridin-2-yl]methyl]piperidin-4-ol
A1H4E
A1H4E
表記:4-[(3R)-3-methylmorpholin-4-yl]-2-[(2R)-2-(trifluoromethyl)piperidin-1-yl]-3H-pyridin-6-one
組成式:C16 H22 F3 N3 O2
SMILES:C[CH]1COCCN1C2=CC(=O)N=C(C2)N3CCCC[CH]3C(F)(F)F
InChi:InChI=1S/C16H22F3N3O2/c1-11-10-24-7-6-21(11)12-8-14(20-15(23)9-12)22-5-3-2-4-13(22)16(17,18)19/h9,11,13H,2-8,10H2,1H3/t11-,13-/m1/s1
定義日:2024-02-13
最終更新日:2024-03-15
公開日:2024-03-20
識別子（ID）:4-[(3~{R})-3-methylmorpholin-4-yl]-2-[(2~{R})-2-(trifluoromethyl)piperidin-1-yl]-3~{H}-pyridin-6-one
A1H4Q
A1H4Q
表記:5-(aminomethyl)-N-(3-chloranyl-1-methyl-indol-7-yl)-1,3-dihydroisoindole-2-sulfonamide
組成式:C18 H19 Cl N4 O2 S
SMILES:Cn1cc(Cl)c2cccc(N[S](=O)(=O)N3Cc4ccc(CN)cc4C3)c12
InChi:InChI=1S/C18H19ClN4O2S/c1-22-11-16(19)15-3-2-4-17(18(15)22)21-26(24,25)23-9-13-6-5-12(8-20)7-14(13)10-23/h2-7,11,21H,8-10,20H2,1H3
定義日:2024-02-15
最終更新日:2024-03-15
公開日:2024-03-20
識別子（ID）:5-(aminomethyl)-~{N}-(3-chloranyl-1-methyl-indol-7-yl)-1,3-dihydroisoindole-2-sulfonamide
A1H4R
A1H4R
表記:3-[3-[2,3-bis(chloranyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]propan-1-amine
組成式:C16 H15 Cl2 N3
SMILES:NCCCc1cnc2c([nH]cc2c3cccc(Cl)c3Cl)c1
InChi:InChI=1S/C16H15Cl2N3/c17-13-5-1-4-11(15(13)18)12-9-20-14-7-10(3-2-6-19)8-21-16(12)14/h1,4-5,7-9,20H,2-3,6,19H2
定義日:2024-02-15
最終更新日:2024-03-15
公開日:2024-03-20
識別子（ID）:3-[3-[2,3-bis(chloranyl)phenyl]-1~{H}-pyrrolo[3,2-b]pyridin-6-yl]propan-1-amine
A1H4S
A1H4S
表記:3-[2,3-bis(chloranyl)phenyl]-5-methyl-6-(piperazin-1-ylmethyl)-1H-pyrrolo[3,2-b]pyridine
組成式:C19 H20 Cl2 N4
SMILES:Cc1nc2c([nH]cc2c3cccc(Cl)c3Cl)cc1CN4CCNCC4
InChi:InChI=1S/C19H20Cl2N4/c1-12-13(11-25-7-5-22-6-8-25)9-17-19(24-12)15(10-23-17)14-3-2-4-16(20)18(14)21/h2-4,9-10,22-23H,5-8,11H2,1H3
定義日:2024-02-15
最終更新日:2024-03-15
公開日:2024-03-20
識別子（ID）:3-[2,3-bis(chloranyl)phenyl]-5-methyl-6-(piperazin-1-ylmethyl)-1~{H}-pyrrolo[3,2-b]pyridine
A1H4T
A1H4T
表記:(1S,5R)-8-[3-[2,3-bis(chloranyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]-8-azabicyclo[3.2.1]octan-3-amine
組成式:C20 H20 Cl2 N4
SMILES:N[CH]1C[CH]2CC[CH](C1)N2c3cnc4c([nH]cc4c5cccc(Cl)c5Cl)c3
InChi:InChI=1S/C20H20Cl2N4/c21-17-3-1-2-15(19(17)22)16-10-24-18-8-14(9-25-20(16)18)26-12-4-5-13(26)7-11(23)6-12/h1-3,8-13,24H,4-7,23H2/t11-,12-,13+
定義日:2024-02-15
最終更新日:2024-03-15
公開日:2024-03-20
識別子（ID）:(1~{S},5~{R})-8-[3-[2,3-bis(chloranyl)phenyl]-1~{H}-pyrrolo[3,2-b]pyridin-6-yl]-8-azabicyclo[3.2.1]octan-3-amine
HZA
HZA
表記:2,5,8,11,14,17,20,23,26-nonaoxaoctacosane
組成式:C19 H40 O9
SMILES:CCOCCOCCOCCOCCOCCOCCOCCOCCOC
InChi:InChI=1S/C19H40O9/c1-3-21-6-7-23-10-11-25-14-15-27-18-19-28-17-16-26-13-12-24-9-8-22-5-4-20-2/h3-19H2,1-2H3
定義日:2018-07-30
最終更新日:2024-03-15
公開日:2024-03-20
識別子（ID）:2,5,8,11,14,17,20,23,26-nonaoxaoctacosane
XUC
XUC
表記:2-[4-[(2~{R})-2-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]piperidin-1-yl]pyridine
組成式:C21 H26 Cl N3
SMILES:Clc1ccc(C[CH]2CCCN2C3CCN(CC3)c4ccccn4)cc1
InChi:InChI=1S/C21H26ClN3/c22-18-8-6-17(7-9-18)16-20-4-3-13-25(20)19-10-14-24(15-11-19)21-5-1-2-12-23-21/h1-2,5-9,12,19-20H,3-4,10-11,13-16H2/t20-/m1/s1
定義日:2023-11-13
最終更新日:2024-03-08
公開日:2024-03-13
識別子（ID）:2-[4-[(2~{R})-2-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]piperidin-1-yl]pyridine
XUF
XUF
表記:~{N}-[2-(4-bromophenyl)ethyl]-~{N}-(2-methoxyethyl)-1-(1,3-thiazol-2-yl)piperidin-4-amine
組成式:C19 H26 Br N3 O S
SMILES:COCCN(CCc1ccc(Br)cc1)C2CCN(CC2)c3sccn3
InChi:InChI=1S/C19H26BrN3OS/c1-24-14-13-22(10-6-16-2-4-17(20)5-3-16)18-7-11-23(12-8-18)19-21-9-15-25-19/h2-5,9,15,18H,6-8,10-14H2,1H3
定義日:2023-11-13
最終更新日:2024-03-08
公開日:2024-03-13
識別子（ID）:~{N}-[2-(4-bromophenyl)ethyl]-~{N}-(2-methoxyethyl)-1-(1,3-thiazol-2-yl)piperidin-4-amine
WK2
WK2
表記:(7M)-4-methyl-7-(4-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)quinolin-2-amine
組成式:C20 H21 N3 O
SMILES:Nc1nc2cc(ccc2c(C)c1)c1ccc2OCCN(C)Cc2c1
InChi:InChI=1S/C20H21N3O/c1-13-9-20(21)22-18-11-15(3-5-17(13)18)14-4-6-19-16(10-14)12-23(2)7-8-24-19/h3-6,9-11H,7-8,12H2,1-2H3,(H2,21,22)
定義日:2023-10-05
最終更新日:2024-03-08
公開日:2024-03-13
識別子（ID）:(7M)-4-methyl-7-(4-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)quinolin-2-amine
YW5
YW5
表記:2-[(R)-(1H-benzimidazol-2-yl)(3-fluorophenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-2,3-dihydro-1H-isoindol-1-one
組成式:C34 H31 F N4 O
SMILES:CN1CCC(CC1)c1ccc(cc1)c1ccc2CN(C(c3cccc(F)c3)c3nc4ccccc4[NH]3)C(=O)c2c1
InChi:InChI=1S/C34H31FN4O/c1-38-17-15-24(16-18-38)22-9-11-23(12-10-22)25-13-14-27-21-39(34(40)29(27)20-25)32(26-5-4-6-28(35)19-26)33-36-30-7-2-3-8-31(30)37-33/h2-14,19-20,24,32H,15-18,21H2,1H3,(H,36,37)/t32-/m1/s1
定義日:2023-02-27
最終更新日:2024-03-08
公開日:2024-03-13
識別子（ID）:2-[(R)-(1H-benzimidazol-2-yl)(3-fluorophenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-2,3-dihydro-1H-isoindol-1-one
V7R
V7R
表記:4-azanyl-~{N}-(4-oxidanylcyclohexyl)benzenesulfonamide
組成式:C12 H18 N2 O3 S
SMILES:Nc1ccc(cc1)[S](=O)(=O)N[CH]2CC[CH](O)CC2
InChi:InChI=1S/C12H18N2O3S/c13-9-1-7-12(8-2-9)18(16,17)14-10-3-5-11(15)6-4-10/h1-2,7-8,10-11,14-15H,3-6,13H2/t10-,11-
定義日:2023-02-24
最終更新日:2024-03-08
公開日:2024-03-13
識別子（ID）:4-azanyl-~{N}-(4-oxidanylcyclohexyl)benzenesulfonamide
XZ0
XZ0
表記:(2~{S},5~{S})-4-[1-(4-chloranylpyridin-2-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-2-methyl-morpholine
組成式:C22 H27 Cl2 N3 O
SMILES:C[CH]1CN(C2CCN(CC2)c3cc(Cl)ccn3)[CH](CO1)Cc4ccc(Cl)cc4
InChi:InChI=1S/C22H27Cl2N3O/c1-16-14-27(21(15-28-16)12-17-2-4-18(23)5-3-17)20-7-10-26(11-8-20)22-13-19(24)6-9-25-22/h2-6,9,13,16,20-21H,7-8,10-12,14-15H2,1H3/t16-,21-/m0/s1
定義日:2023-11-14
最終更新日:2024-03-08
公開日:2024-03-13
識別子（ID）:(2~{S},5~{S})-4-[1-(4-chloranylpyridin-2-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-2-methyl-morpholine
VB0
VB0
表記:5-(2-cyclopropylethynyl)-6-(2-fluorophenyl)pyrimidine-2,4-diamine
組成式:C15 H13 F N4
SMILES:Nc1nc(N)c(C#CC2CC2)c(n1)c3ccccc3F
InChi:InChI=1S/C15H13FN4/c16-12-4-2-1-3-10(12)13-11(8-7-9-5-6-9)14(17)20-15(18)19-13/h1-4,9H,5-6H2,(H4,17,18,19,20)
定義日:2023-03-01
最終更新日:2024-03-08
公開日:2024-03-13
識別子（ID）:5-(2-cyclopropylethynyl)-6-(2-fluorophenyl)pyrimidine-2,4-diamine
XL0
XL0
表記:(7Z,19R,22S,25R)-22,25,26-trihydroxy-16,22-dioxo-17,21,23-trioxa-22lambda~5~-phosphahexacos-7-en-19-yl (9Z)-octadec-9-enoate
組成式:C40 H75 O10 P
SMILES:O=C(OC(COP(O)(=O)OCC(O)CO)COC(=O)CCCCCCC/C=CCCCCCC)CCCCCCC/C=CCCCCCCCC
InChi:InChI=1S/C40H75O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h14,16-18,37-38,41-42H,3-13,15,19-36H2,1-2H3,(H,45,46)/b16-14-,18-17-/t37-,38-/m1/s1
定義日:2022-11-28
最終更新日:2024-03-08
公開日:2024-03-13
識別子（ID）:(7Z,19R,22S,25R)-22,25,26-trihydroxy-16,22-dioxo-17,21,23-trioxa-22lambda~5~-phosphahexacos-7-en-19-yl (9Z)-octadec-9-enoate
OD0
OD0
表記:(1~{S},2~{R},3~{S},6~{S})-6-fluoranylcyclohex-4-ene-1,2,3-triol
組成式:C6 H9 F O3
SMILES:O[CH]1C=C[CH](F)[CH](O)[CH]1O
InChi:InChI=1S/C6H9FO3/c7-3-1-2-4(8)6(10)5(3)9/h1-6,8-10H/t3-,4-,5+,6+/m0/s1
定義日:2022-09-05
最終更新日:2024-03-08
公開日:2024-03-13
識別子（ID）:(1~{S},2~{R},3~{S},6~{S})-6-fluoranylcyclohex-4-ene-1,2,3-triol
VBJ
VBJ
表記:~{N}-[3-[2,6-bis(azanyl)-5-(2-cyclopropylethynyl)pyrimidin-4-yl]phenyl]methanesulfonamide
組成式:C16 H17 N5 O2 S
SMILES:C[S](=O)(=O)Nc1cccc(c1)c2nc(N)nc(N)c2C#CC3CC3
InChi:InChI=1S/C16H17N5O2S/c1-24(22,23)21-12-4-2-3-11(9-12)14-13(8-7-10-5-6-10)15(17)20-16(18)19-14/h2-4,9-10,21H,5-6H2,1H3,(H4,17,18,19,20)
定義日:2023-03-01
最終更新日:2024-03-08
公開日:2024-03-13
識別子（ID）:~{N}-[3-[2,6-bis(azanyl)-5-(2-cyclopropylethynyl)pyrimidin-4-yl]phenyl]methanesulfonamide
XMO
XMO
表記:N-hydroxy-5'-O-(2-methylpropanoyl)cytidine
組成式:C13 H19 N3 O7
SMILES:CC(C)C(=O)OCC1OC(N2C=CC(=NC2=O)NO)C(O)C1O
InChi:InChI=1S/C13H19N3O7/c1-6(2)12(19)22-5-7-9(17)10(18)11(23-7)16-4-3-8(15-21)14-13(16)20/h3-4,6-7,9-11,17-18,21H,5H2,1-2H3,(H,14,15,20)/t7-,9-,10-,11-/m1/s1
別名:Molnupiravir
定義日:2023-08-30
最終更新日:2024-03-08
公開日:2024-03-13
識別子（ID）:N-hydroxy-5'-O-(2-methylpropanoyl)cytidine
U56
U56
表記:N-hydroxycytidine
組成式:C9 H13 N3 O6
SMILES:ONC1=NC(=O)N(C=C1)C1OC(CO)C(O)C1O
InChi:InChI=1S/C9H13N3O6/c13-3-4-6(14)7(15)8(18-4)12-2-1-5(11-17)10-9(12)16/h1-2,4,6-8,13-15,17H,3H2,(H,10,11,16)/t4-,6-,7-,8-/m1/s1
定義日:2023-08-30
最終更新日:2024-03-08
公開日:2024-03-13
識別子（ID）:N-hydroxycytidine
WRI
WRI
表記:(7M)-7-[(9S)-9-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-4-methylquinolin-2-amine
組成式:C21 H23 N3
SMILES:NC1CCCCc2ccc(cc21)c1cc2nc(N)cc(C)c2cc1
InChi:InChI=1S/C21H23N3/c1-13-10-21(23)24-20-12-16(8-9-17(13)20)15-7-6-14-4-2-3-5-19(22)18(14)11-15/h6-12,19H,2-5,22H2,1H3,(H2,23,24)/t19-/m0/s1
定義日:2023-10-10
最終更新日:2024-03-08
公開日:2024-03-13
識別子（ID）:(7M)-7-[(9S)-9-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-4-methylquinolin-2-amine
Y63
Y63
表記:4-{(1R,5S)-3-[(7P)-7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-{[(4s,7as)-tetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl}-4-oxobutanoic acid
組成式:C37 H37 F N6 O4
SMILES:O=C(O)CCC(=O)N1C2CCC1CN(C2)c1nc(nc2c(F)c(ncc21)c1cccc2cccc(C#C)c21)OCC12CCCN2CCC1
InChi:InChI=1S/C37H37FN6O4/c1-2-23-7-3-8-24-9-4-10-27(31(23)24)33-32(38)34-28(19-39-33)35(41-36(40-34)48-22-37-15-5-17-43(37)18-6-16-37)42-20-25-11-12-26(21-42)44(25)29(45)13-14-30(46)47/h1,3-4,7-10,19,25-26H,5-6,11-18,20-22H2,(H,46,47)/t25-,26+
定義日:2023-06-12
最終更新日:2024-03-08
公開日:2024-03-13
識別子（ID）:4-{(1R,5S)-3-[(7P)-7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-{[(4s,7as)-tetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl}-4-oxobutanoic acid
VF6
VF6
表記:~{N}-[4-[2,6-bis(azanyl)-5-(2-cyclopropylethyl)pyrimidin-4-yl]phenyl]ethanamide
組成式:C17 H21 N5 O
SMILES:CC(=O)Nc1ccc(cc1)c2nc(N)nc(N)c2CCC3CC3
InChi:InChI=1S/C17H21N5O/c1-10(23)20-13-7-5-12(6-8-13)15-14(9-4-11-2-3-11)16(18)22-17(19)21-15/h5-8,11H,2-4,9H2,1H3,(H,20,23)(H4,18,19,21,22)
定義日:2023-03-06
最終更新日:2024-03-08
公開日:2024-03-13
識別子（ID）:~{N}-[4-[2,6-bis(azanyl)-5-(2-cyclopropylethyl)pyrimidin-4-yl]phenyl]ethanamide
SYI
SYI
表記:6-[diethylcarbamoyl(methyl)amino]-N-(1-methyl-1,2,3,4-tetrazol-5-yl)-2-(trifluoromethyl)pyridine-3-carboxamide
組成式:C15 H19 F3 N8 O2
SMILES:CCN(CC)C(=O)N(C)c1ccc(C(=O)Nc2nnnn2C)c(n1)C(F)(F)F
InChi:InChI=1S/C15H19F3N8O2/c1-5-26(6-2)14(28)24(3)10-8-7-9(11(19-10)15(16,17)18)12(27)20-13-21-22-23-25(13)4/h7-8H,5-6H2,1-4H3,(H,20,21,23,27)
定義日:2023-04-19
最終更新日:2024-03-08
公開日:2024-03-13
識別子（ID）:6-[diethylcarbamoyl(methyl)amino]-~{N}-(1-methyl-1,2,3,4-tetrazol-5-yl)-2-(trifluoromethyl)pyridine-3-carboxamide
VFF
VFF
表記:methyl 4-[2,6-bis(azanyl)-5-(2-cyclopropylethynyl)pyrimidin-4-yl]benzoate
組成式:C17 H16 N4 O2
SMILES:COC(=O)c1ccc(cc1)c2nc(N)nc(N)c2C#CC3CC3
InChi:InChI=1S/C17H16N4O2/c1-23-16(22)12-7-5-11(6-8-12)14-13(9-4-10-2-3-10)15(18)21-17(19)20-14/h5-8,10H,2-3H2,1H3,(H4,18,19,20,21)
定義日:2023-03-06
最終更新日:2024-03-08
公開日:2024-03-13
識別子（ID）:methyl 4-[2,6-bis(azanyl)-5-(2-cyclopropylethynyl)pyrimidin-4-yl]benzoate

223532

件を2024-08-07に公開中

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