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M3U
M3U
表記:(2~{R},4~{S})-4-[bis(fluoranyl)methoxy]-~{N}-methyl-1-(2~{H}-pyrazolo[4,3-b]pyridin-6-ylcarbonyl)pyrrolidine-2-carboxamide
組成式:C14 H15 F2 N5 O3
SMILES:CNC(=O)[CH]1C[CH](CN1C(=O)c2cnc3c[nH]nc3c2)OC(F)F
InChi:InChI=1S/C14H15F2N5O3/c1-17-12(22)11-3-8(24-14(15)16)6-21(11)13(23)7-2-9-10(18-4-7)5-19-20-9/h2,4-5,8,11,14H,3,6H2,1H3,(H,17,22)(H,19,20)/t8-,11+/m0/s1
定義日:2022-07-21
最終更新日:2022-09-09
公開日:2022-09-14
識別子（ID）:(2~{R},4~{S})-4-[bis(fluoranyl)methoxy]-~{N}-methyl-1-(2~{H}-pyrazolo[4,3-b]pyridin-6-ylcarbonyl)pyrrolidine-2-carboxamide
5IF
5IF
表記:N-{(1R)-2-(hydroxyamino)-1-[4'-(hydroxymethyl)[1,1'-biphenyl]-4-yl]-2-oxoethyl}-2,2-dimethylpropanamide
組成式:C20 H24 N2 O4
SMILES:OCc1ccc(cc1)c1ccc(cc1)C(NC(=O)C(C)(C)C)C(=O)NO
InChi:InChI=1S/C20H24N2O4/c1-20(2,3)19(25)21-17(18(24)22-26)16-10-8-15(9-11-16)14-6-4-13(12-23)5-7-14/h4-11,17,23,26H,12H2,1-3H3,(H,21,25)(H,22,24)/t17-/m1/s1
定義日:2021-07-20
最終更新日:2022-09-09
公開日:2022-09-14
識別子（ID）:N-{(1R)-2-(hydroxyamino)-1-[4'-(hydroxymethyl)[1,1'-biphenyl]-4-yl]-2-oxoethyl}-2,2-dimethylpropanamide
M4I
M4I
表記:~{N}-methyl-3-propan-2-yl-1~{H}-pyrazolo[3,4-c]pyridine-4-carboxamide
組成式:C11 H14 N4 O
SMILES:CNC(=O)c1cncc2[nH]nc(C(C)C)c12
InChi:InChI=1S/C11H14N4O/c1-6(2)10-9-7(11(16)12-3)4-13-5-8(9)14-15-10/h4-6H,1-3H3,(H,12,16)(H,14,15)
定義日:2022-07-22
最終更新日:2022-09-09
公開日:2022-09-14
識別子（ID）:~{N}-methyl-3-propan-2-yl-1~{H}-pyrazolo[3,4-c]pyridine-4-carboxamide
M4X
M4X
表記:5-cyano-~{N}-methyl-pyrazolo[1,5-a]pyridine-3-carboxamide
組成式:C10 H8 N4 O
SMILES:CNC(=O)c1cnn2ccc(cc12)C#N
InChi:InChI=1S/C10H8N4O/c1-12-10(15)8-6-13-14-3-2-7(5-11)4-9(8)14/h2-4,6H,1H3,(H,12,15)
定義日:2022-07-22
最終更新日:2022-09-09
公開日:2022-09-14
識別子（ID）:5-cyano-~{N}-methyl-pyrazolo[1,5-a]pyridine-3-carboxamide
M56
M56
表記:~{N}-methyl-1,3-benzothiazole-6-carboxamide
組成式:C9 H8 N2 O S
SMILES:CNC(=O)c1ccc2ncsc2c1
InChi:InChI=1S/C9H8N2OS/c1-10-9(12)6-2-3-7-8(4-6)13-5-11-7/h2-5H,1H3,(H,10,12)
定義日:2022-07-22
最終更新日:2022-09-09
公開日:2022-09-14
識別子（ID）:~{N}-methyl-1,3-benzothiazole-6-carboxamide
6FI
6FI
表記:6-[4-[3-(dimethylamino)propoxy]phenyl]-N-methyl-2-methylsulfonyl-pyrimidin-4-amine
組成式:C17 H24 N4 O3 S
SMILES:CNc1cc(nc(n1)[S](C)(=O)=O)c2ccc(OCCCN(C)C)cc2
InChi:InChI=1S/C17H24N4O3S/c1-18-16-12-15(19-17(20-16)25(4,22)23)13-6-8-14(9-7-13)24-11-5-10-21(2)3/h6-9,12H,5,10-11H2,1-4H3,(H,18,19,20)
定義日:2021-09-10
最終更新日:2022-09-09
公開日:2022-09-14
識別子（ID）:6-[4-[3-(dimethylamino)propoxy]phenyl]-~{N}-methyl-2-methylsulfonyl-pyrimidin-4-amine
6KI
6KI
表記:Co-octaethylporphyrin
組成式:C36 H44 Co N4
SMILES:CCC1=C(CC)C2=Cc3n4[Co]N5C(=CC1=N2)C(=C(CC)C5=CC6=NC(=Cc4c(CC)c3CC)C(=C6CC)CC)CC
InChi:InChI=1S/C36H44N4.Co/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30
定義日:2021-09-24
最終更新日:2022-09-09
公開日:2022-09-14
NRR
NRR
表記:3-(dimethylamino)-1-[3-[4-(4-methylpiperazin-1-yl)phenyl]-9~{H}-pyrido[2,3-b]indol-6-yl]prop-2-en-1-one
組成式:C27 H29 N5 O
SMILES:CN(C)C=CC(=O)c1ccc2[nH]c3ncc(cc3c2c1)c4ccc(cc4)N5CCN(C)CC5
InChi:InChI=1S/C27H29N5O/c1-30(2)11-10-26(33)20-6-9-25-23(16-20)24-17-21(18-28-27(24)29-25)19-4-7-22(8-5-19)32-14-12-31(3)13-15-32/h4-11,16-18H,12-15H2,1-3H3,(H,28,29)/b11-10-
定義日:2022-08-18
最終更新日:2022-09-09
公開日:2022-09-14
識別子（ID）:3-(dimethylamino)-1-[3-[4-(4-methylpiperazin-1-yl)phenyl]-9~{H}-pyrido[2,3-b]indol-6-yl]prop-2-en-1-one
PV3
PV3
表記:1-{2-[(3-chlorophenyl)methoxy]phenyl}-N-[(pyridin-4-yl)methyl]methanamine
組成式:C20 H19 Cl N2 O
SMILES:Clc1cccc(c1)COc1ccccc1CNCc1ccncc1
InChi:InChI=1S/C20H19ClN2O/c21-19-6-3-4-17(12-19)15-24-20-7-2-1-5-18(20)14-23-13-16-8-10-22-11-9-16/h1-12,23H,13-15H2
定義日:2022-05-31
最終更新日:2022-09-09
公開日:2022-09-14
識別子（ID）:1-{2-[(3-chlorophenyl)methoxy]phenyl}-N-[(pyridin-4-yl)methyl]methanamine
PVF
PVF
表記:1-{3-[(4-chlorophenyl)methoxy]phenyl}methanamine
組成式:C14 H14 Cl N O
SMILES:Clc1ccc(COc2cc(CN)ccc2)cc1
InChi:InChI=1S/C14H14ClNO/c15-13-6-4-11(5-7-13)10-17-14-3-1-2-12(8-14)9-16/h1-8H,9-10,16H2
定義日:2022-05-31
最終更新日:2022-09-09
公開日:2022-09-14
識別子（ID）:1-{3-[(4-chlorophenyl)methoxy]phenyl}methanamine
PVU
PVU
表記:1-{2-[(3-chlorophenyl)methoxy]phenyl}-N-[(pyridin-3-yl)methyl]methanamine
組成式:C20 H19 Cl N2 O
SMILES:Clc1cccc(c1)COc1ccccc1CNCc1cccnc1
InChi:InChI=1S/C20H19ClN2O/c21-19-8-3-5-16(11-19)15-24-20-9-2-1-7-18(20)14-23-13-17-6-4-10-22-12-17/h1-12,23H,13-15H2
定義日:2022-05-31
最終更新日:2022-09-09
公開日:2022-09-14
識別子（ID）:1-{2-[(3-chlorophenyl)methoxy]phenyl}-N-[(pyridin-3-yl)methyl]methanamine
7KI
7KI
表記:Co-5-octaethyloxaporphyrinium cation
組成式:C35 H43 Co N4 O
SMILES:CCC1=C(CC)C2=CC3=[N+]4C(=[O+]c5n6c(C=C7C(=C(CC)C8=[N+]7[Co]46[N]2C1=C8)CC)c(CC)c5CC)C(=C3CC)CC
InChi:InChI=1S/C35H43N4O.Co/c1-9-20-22(11-3)30-18-32-24(13-5)26(15-7)34(38-32)40-35-27(16-8)25(14-6)33(39-35)19-31-23(12-4)21(10-2)29(37-31)17-28(20)36-30
定義日:2021-10-08
最終更新日:2022-09-09
公開日:2022-09-14
7UO
7UO
表記:~{N}-[(5-ethyl-4-oxidanylidene-1,2,3,6-tetrahydro-1,5-benzodiazocin-8-yl)methyl]-7-methyl-2-oxidanylidene-1,3-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide
組成式:C21 H25 N6 O3
SMILES:CCN1Cc2cc(CNC(=O)c3cnc4CC(=O)N[n+]4c3C)ccc2NCCC1=O
InChi:InChI=1S/C21H24N6O3/c1-3-26-12-15-8-14(4-5-17(15)22-7-6-20(26)29)10-24-21(30)16-11-23-18-9-19(28)25-27(18)13(16)2/h4-5,8,11,22H,3,6-7,9-10,12H2,1-2H3,(H-,24,25,28,30)/p+1
定義日:2021-09-03
最終更新日:2022-09-09
公開日:2022-09-14
識別子（ID）:~{N}-[(5-ethyl-4-oxidanylidene-1,2,3,6-tetrahydro-1,5-benzodiazocin-8-yl)methyl]-7-methyl-2-oxidanylidene-1,3-dihydropyrazolo[1,5-a]pyrimidin-8-ium-6-carboxamide
7WK
7WK
表記:foliosidine
組成式:C16 H21 N O5
SMILES:COC1=CC(=O)N(C)c2c(OC[CH](O)C(C)(C)O)cccc12
InChi:InChI=1S/C16H21NO5/c1-16(2,20)13(18)9-22-11-7-5-6-10-12(21-4)8-14(19)17(3)15(10)11/h5-8,13,18,20H,9H2,1-4H3/t13-/m1/s1
別名:4-methoxy-1-methyl-8-[(2~{R})-3-methyl-2,3-bis(oxidanyl)butoxy]quinolin-2-one
定義日:2021-09-09
最終更新日:2022-09-09
公開日:2022-09-14
識別子（ID）:4-methoxy-1-methyl-8-[(2~{R})-3-methyl-2,3-bis(oxidanyl)butoxy]quinolin-2-one
7X9
7X9
表記:(12~{R})-7-fluoranyl-12-methyl-4-oxidanylidene-1-azatricyclo[7.3.1.0^{5,13}]trideca-2,5(13),6,8-tetraene-3-carboxylic acid
組成式:C14 H12 F N O3
SMILES:C[CH]1CCc2cc(F)cc3C(=O)C(=CN1c23)C(O)=O
InChi:InChI=1S/C14H12FNO3/c1-7-2-3-8-4-9(15)5-10-12(8)16(7)6-11(13(10)17)14(18)19/h4-7H,2-3H2,1H3,(H,18,19)/t7-/m1/s1
定義日:2021-09-09
最終更新日:2022-09-09
公開日:2022-09-14
識別子（ID）:(12~{R})-7-fluoranyl-12-methyl-4-oxidanylidene-1-azatricyclo[7.3.1.0^{5,13}]trideca-2,5(13),6,8-tetraene-3-carboxylic acid
88H
88H
表記:7-{[3-({[(pyridin-2-yl)methyl]amino}methyl)phenyl]methoxy}-5,8-dihydroquinolin-2-amine
組成式:C23 H24 N4 O
SMILES:Nc1ccc2CC=C(Cc2n1)OCc1cccc(CNCc2ccccn2)c1
InChi:InChI=1S/C23H24N4O/c24-23-10-8-19-7-9-21(13-22(19)27-23)28-16-18-5-3-4-17(12-18)14-25-15-20-6-1-2-11-26-20/h1-6,8-12,25H,7,13-16H2,(H2,24,27)
定義日:2021-09-09
最終更新日:2022-09-09
公開日:2022-09-14
識別子（ID）:7-{[3-({[(pyridin-2-yl)methyl]amino}methyl)phenyl]methoxy}-5,8-dihydroquinolin-2-amine
8A2
8A2
表記:3-[4-bromanyl-2,5-bis(fluoranyl)phenyl]propanal
組成式:C9 H7 Br F2 O
SMILES:Fc1cc(CCC=O)c(F)cc1Br
InChi:InChI=1S/C9H7BrF2O/c10-7-5-8(11)6(2-1-3-13)4-9(7)12/h3-5H,1-2H2
定義日:2021-12-01
最終更新日:2022-09-09
公開日:2022-09-14
識別子（ID）:3-[4-bromanyl-2,5-bis(fluoranyl)phenyl]propanal
8H7
8H7
表記:(2~{S},3~{S})-2-[[6-[(3-cyanophenyl)methoxy]-2-(2-methyl-3-phenyl-phenyl)-1,3-bis(oxidanylidene)isoindol-5-yl]methylamino]-3-oxidanyl-butanoic acid
組成式:C34 H29 N3 O6
SMILES:C[CH](O)[CH](NCc1cc2C(=O)N(C(=O)c2cc1OCc3cccc(c3)C#N)c4cccc(c4C)c5ccccc5)C(O)=O
InChi:InChI=1S/C34H29N3O6/c1-20-26(24-10-4-3-5-11-24)12-7-13-29(20)37-32(39)27-15-25(18-36-31(21(2)38)34(41)42)30(16-28(27)33(37)40)43-19-23-9-6-8-22(14-23)17-35/h3-16,21,31,36,38H,18-19H2,1-2H3,(H,41,42)/t21-,31-/m0/s1
定義日:2021-12-14
最終更新日:2022-09-09
公開日:2022-09-14
識別子（ID）:(2~{S},3~{S})-2-[[6-[(3-cyanophenyl)methoxy]-2-(2-methyl-3-phenyl-phenyl)-1,3-bis(oxidanylidene)isoindol-5-yl]methylamino]-3-oxidanyl-butanoic acid
8ZF
8ZF
表記:11-[2,6-bis(fluoranyl)-3,5-dimethoxy-phenyl]-13-ethyl-4-(morpholin-4-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.0^{2,6}]trideca-1(9),2(6),3,7-tetraen-12-one
組成式:C24 H27 F2 N5 O4
SMILES:CCN1C(=O)N(Cc2cnc3[nH]c(CN4CCOCC4)cc3c12)c5c(F)c(OC)cc(OC)c5F
InChi:InChI=1S/C24H27F2N5O4/c1-4-30-21-14(11-27-23-16(21)9-15(28-23)13-29-5-7-35-8-6-29)12-31(24(30)32)22-19(25)17(33-2)10-18(34-3)20(22)26/h9-11H,4-8,12-13H2,1-3H3,(H,27,28)
別名:Pemigatinib
定義日:2021-12-28
最終更新日:2022-09-09
公開日:2022-09-14
識別子（ID）:11-[2,6-bis(fluoranyl)-3,5-dimethoxy-phenyl]-13-ethyl-4-(morpholin-4-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.0^{2,6}]trideca-1(9),2(6),3,7-tetraen-12-one
UY0
UY0
表記:N-{2-chloro-5-[(5-methyl-2-{4-[2-(pyrrolidin-1-yl)ethoxy]anilino}pyrimidin-4-yl)amino]phenyl}-2-methylpropane-2-sulfonamide
組成式:C27 H35 Cl N6 O3 S
SMILES:CC(C)(C)S(=O)(=O)Nc1cc(ccc1Cl)Nc1nc(ncc1C)Nc1ccc(OCCN2CCCC2)cc1
InChi:InChI=1S/C27H35ClN6O3S/c1-19-18-29-26(31-20-7-10-22(11-8-20)37-16-15-34-13-5-6-14-34)32-25(19)30-21-9-12-23(28)24(17-21)33-38(35,36)27(2,3)4/h7-12,17-18,33H,5-6,13-16H2,1-4H3,(H2,29,30,31,32)
定義日:2022-08-29
最終更新日:2022-09-02
公開日:2022-09-07
識別子（ID）:N-{2-chloro-5-[(5-methyl-2-{4-[2-(pyrrolidin-1-yl)ethoxy]anilino}pyrimidin-4-yl)amino]phenyl}-2-methylpropane-2-sulfonamide
TJC
TJC
表記:{5-[(5-{[(4-tert-butylphenyl)methyl]carbamoyl}-2,3-dimethyl-1H-indol-1-yl)methyl]-2-chlorophenoxy}acetic acid
組成式:C31 H33 Cl N2 O4
SMILES:CC(C)(C)c1ccc(cc1)CNC(=O)c1cc2c(cc1)n(Cc1ccc(Cl)c(OCC(=O)O)c1)c(C)c2C
InChi:InChI=1S/C31H33ClN2O4/c1-19-20(2)34(17-22-8-12-26(32)28(14-22)38-18-29(35)36)27-13-9-23(15-25(19)27)30(37)33-16-21-6-10-24(11-7-21)31(3,4)5/h6-15H,16-18H2,1-5H3,(H,33,37)(H,35,36)
定義日:2022-07-25
最終更新日:2022-09-02
公開日:2022-09-07
識別子（ID）:{5-[(5-{[(4-tert-butylphenyl)methyl]carbamoyl}-2,3-dimethyl-1H-indol-1-yl)methyl]-2-chlorophenoxy}acetic acid
TJO
TJO
表記:(2R)-2-{5-[(5-{[(1R)-1-(4-tert-butylphenyl)ethyl]carbamoyl}-2,3-dimethyl-1H-indol-1-yl)methyl]-2-chlorophenoxy}propanoic acid
組成式:C33 H37 Cl N2 O4
SMILES:CC(C)(C)c1ccc(cc1)C(C)NC(=O)c1cc2c(cc1)n(Cc1ccc(Cl)c(OC(C)C(=O)O)c1)c(C)c2C
InChi:InChI=1S/C33H37ClN2O4/c1-19-21(3)36(18-23-8-14-28(34)30(16-23)40-22(4)32(38)39)29-15-11-25(17-27(19)29)31(37)35-20(2)24-9-12-26(13-10-24)33(5,6)7/h8-17,20,22H,18H2,1-7H3,(H,35,37)(H,38,39)/t20-,22-/m1/s1
定義日:2022-07-25
最終更新日:2022-09-02
公開日:2022-09-07
識別子（ID）:(2R)-2-{5-[(5-{[(1R)-1-(4-tert-butylphenyl)ethyl]carbamoyl}-2,3-dimethyl-1H-indol-1-yl)methyl]-2-chlorophenoxy}propanoic acid
U5I
U5I
表記:(5M)-3-[({2-[2-(2-{2-[2-({[(5M)-3-carboxy-5-(5,8-dihydroquinolin-4-yl)phenyl]amino}methyl)phenoxy]ethoxy}ethoxy)ethoxy]phenyl}methyl)amino]-5-(quinolin-4-yl)benzoic acid
組成式:C52 H48 N4 O8
SMILES:O=C(O)c1cc(cc(c1)NCc1ccccc1OCCOCCOCCOc1ccccc1CNc1cc(cc(c1)c1ccnc2CC=CCc12)C(=O)O)c1ccnc2ccccc21
InChi:InChI=1S/C52H48N4O8/c57-51(58)39-27-37(43-17-19-53-47-13-5-3-11-45(43)47)29-41(31-39)55-33-35-9-1-7-15-49(35)63-25-23-61-21-22-62-24-26-64-50-16-8-2-10-36(50)34-56-42-30-38(28-40(32-42)52(59)60)44-18-20-54-48-14-6-4-12-46(44)48/h1-11,13,15-20,27-32,55-56H,12,14,21-26,33-34H2,(H,57,58)(H,59,60)
定義日:2022-08-05
最終更新日:2022-09-02
公開日:2022-09-07
識別子（ID）:(5M)-3-[({2-[2-(2-{2-[2-({[(5M)-3-carboxy-5-(5,8-dihydroquinolin-4-yl)phenyl]amino}methyl)phenoxy]ethoxy}ethoxy)ethoxy]phenyl}methyl)amino]-5-(quinolin-4-yl)benzoic acid
U5Q
U5Q
表記:(5P)-2-hydroxy-5-(6-methylquinolin-5-yl)benzoic acid
組成式:C17 H13 N O3
SMILES:O=C(O)c1cc(ccc1O)c1c(C)ccc2ncccc12
InChi:InChI=1S/C17H13NO3/c1-10-4-6-14-12(3-2-8-18-14)16(10)11-5-7-15(19)13(9-11)17(20)21/h2-9,19H,1H3,(H,20,21)
定義日:2022-08-05
最終更新日:2022-09-02
公開日:2022-09-07
識別子（ID）:(5P)-2-hydroxy-5-(6-methylquinolin-5-yl)benzoic acid
U5X
U5X
表記:(5P)-N-benzyl-6-chloro-5-(quinolin-5-yl)pyridin-3-amine
組成式:C21 H16 Cl N3
SMILES:Clc1ncc(cc1c1cccc2ncccc12)NCc1ccccc1
InChi:InChI=1S/C21H16ClN3/c22-21-19(17-8-4-10-20-18(17)9-5-11-23-20)12-16(14-25-21)24-13-15-6-2-1-3-7-15/h1-12,14,24H,13H2
定義日:2022-08-05
最終更新日:2022-09-02
公開日:2022-09-07
識別子（ID）:(5P)-N-benzyl-6-chloro-5-(quinolin-5-yl)pyridin-3-amine

236963

件を2025-06-04に公開中

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