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NNA
NNA
表記:(1R,2S,5S)-3-[N-({1-[(tert-butylsulfonyl)methyl]cyclohexyl}carbamoyl)-3-methyl-L-valyl]-N-{(1S)-1-[(1R)-2-(cyclopropylamino)-1-hydroxy-2-oxoethyl]pentyl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
組成式:C36 H63 N5 O7 S
SMILES:O=C(N3C(C(=O)NC(CCCC)C(O)C(=O)NC1CC1)C2C(C)(C2C3)C)C(NC(=O)NC4(CS(=O)(=O)C(C)(C)C)CCCCC4)C(C)(C)C
InChi:InChI=1S/C36H63N5O7S/c1-10-11-15-24(27(42)30(44)37-22-16-17-22)38-29(43)26-25-23(35(25,8)9)20-41(26)31(45)28(33(2,3)4)39-32(46)40-36(18-13-12-14-19-36)21-49(47,48)34(5,6)7/h22-28,42H,10-21H2,1-9H3,(H,37,44)(H,38,43)(H2,39,40,46)/t23-,24-,25-,26-,27+,28+/m0/s1
別名:Narlaprevir, bound form
定義日:2010-03-09
最終更新日:2021-04-06
識別子（ID）:(1R,2S,5S)-3-[N-({1-[(tert-butylsulfonyl)methyl]cyclohexyl}carbamoyl)-3-methyl-L-valyl]-N-[(2R,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
YK1
YK1
表記:4-[2-fluoro-6-(trifluoromethyl)anilino]-2-[(6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrimidine-5-carboxamide
組成式:C23 H22 F4 N6 O2
SMILES:FC(F)(F)c1cccc(F)c1Nc1nc(ncc1C(N)=O)Nc1cc2CN(C)CCc2cc1OC
InChi:InChI=1S/C23H22F4N6O2/c1-33-7-6-12-9-18(35-2)17(8-13(12)11-33)30-22-29-10-14(20(28)34)21(32-22)31-19-15(23(25,26)27)4-3-5-16(19)24/h3-5,8-10H,6-7,11H2,1-2H3,(H2,28,34)(H2,29,30,31,32)
定義日:2021-03-11
最終更新日:2021-04-02
公開日:2021-04-07
識別子（ID）:4-[2-fluoro-6-(trifluoromethyl)anilino]-2-[(6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrimidine-5-carboxamide
YK4
YK4
表記:4-(2-bromoanilino)-2-[(6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrimidine-5-carboxamide
組成式:C22 H23 Br N6 O2
SMILES:Brc1ccccc1Nc1nc(ncc1C(N)=O)Nc1cc2CN(C)CCc2cc1OC
InChi:InChI=1S/C22H23BrN6O2/c1-29-8-7-13-10-19(31-2)18(9-14(13)12-29)27-22-25-11-15(20(24)30)21(28-22)26-17-6-4-3-5-16(17)23/h3-6,9-11H,7-8,12H2,1-2H3,(H2,24,30)(H2,25,26,27,28)
定義日:2021-03-11
最終更新日:2021-04-02
公開日:2021-04-07
識別子（ID）:4-(2-bromoanilino)-2-[(6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrimidine-5-carboxamide
YK7
YK7
表記:4-anilino-2-[(6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrimidine-5-carboxamide
組成式:C22 H24 N6 O2
SMILES:NC(=O)c1cnc(nc1Nc1ccccc1)Nc1cc2CN(C)CCc2cc1OC
InChi:InChI=1S/C22H24N6O2/c1-28-9-8-14-11-19(30-2)18(10-15(14)13-28)26-22-24-12-17(20(23)29)21(27-22)25-16-6-4-3-5-7-16/h3-7,10-12H,8-9,13H2,1-2H3,(H2,23,29)(H2,24,25,26,27)
定義日:2021-03-11
最終更新日:2021-04-02
公開日:2021-04-07
識別子（ID）:4-anilino-2-[(6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrimidine-5-carboxamide
Y3G
Y3G
表記:5-ethynylpyrimidine-2,4(1H,3H)-dione
組成式:C6 H4 N2 O2
SMILES:C#CC=1C(NC(NC=1)=O)=O
InChi:InChI=1S/C6H4N2O2/c1-2-4-3-7-6(10)8-5(4)9/h1,3H,(H2,7,8,9,10)
定義日:2021-02-01
最終更新日:2021-04-02
公開日:2021-04-07
識別子（ID）:5-ethynylpyrimidine-2,4(1H,3H)-dione
Y49
Y49
表記:4-(6-aminocarbonyl-8-oxidanylidene-9-phenyl-7H-purin-2-yl)benzoic acid
組成式:C19 H13 N5 O4
SMILES:NC(=O)c1nc(nc2N(C(=O)Nc12)c3ccccc3)c4ccc(cc4)C(O)=O
InChi:InChI=1S/C19H13N5O4/c20-15(25)13-14-17(24(19(28)22-14)12-4-2-1-3-5-12)23-16(21-13)10-6-8-11(9-7-10)18(26)27/h1-9H,(H2,20,25)(H,22,28)(H,26,27)
定義日:2020-04-08
最終更新日:2021-04-02
公開日:2021-04-07
識別子（ID）:4-(6-aminocarbonyl-8-oxidanylidene-9-phenyl-7~{H}-purin-2-yl)benzoic acid
Z41
Z41
表記:(2S)-3-hydroxypropane-1,2-diyl dihexadecanoate
組成式:C35 H68 O5
SMILES:O=C(OC(CO)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC
InChi:InChI=1S/C35H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,36H,3-32H2,1-2H3/t33-/m0/s1
定義日:2012-12-17
最終更新日:2021-04-02
公開日:2021-04-07
識別子（ID）:(2S)-3-hydroxypropane-1,2-diyl dihexadecanoate
YE4
YE4
表記:N-(4-chlorobenzyl)-1-methyl-6-(morpholinomethyl)-4-oxo-1,4-dihydroquinoline-3-carboxamide
組成式:C23 H24 Cl N3 O3
SMILES:c4(ccc(CNC(C1=CN(C)c2ccc(cc2C1=O)CN3CCOCC3)=O)cc4)Cl
InChi:InChI=1S/C23H24ClN3O3/c1-26-15-20(23(29)25-13-16-2-5-18(24)6-3-16)22(28)19-12-17(4-7-21(19)26)14-27-8-10-30-11-9-27/h2-7,12,15H,8-11,13-14H2,1H3,(H,25,29)
定義日:2021-02-23
最終更新日:2021-04-02
公開日:2021-04-07
識別子（ID）:N-[(4-chlorophenyl)methyl]-1-methyl-6-[(morpholin-4-yl)methyl]-4-oxo-1,4-dihydroquinoline-3-carboxamide
FVR
FVR
表記:3-methyl-2-[[(3R,5R)-1-methyl-5-(4-phenylmethoxyphenyl)piperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one
組成式:C26 H29 N5 O2
SMILES:CN1C[CH](C[CH](C1)c2ccc(OCc3ccccc3)cc2)NC4=Nc5cc[nH]c5C(=O)N4C
InChi:InChI=1S/C26H29N5O2/c1-30-15-20(19-8-10-22(11-9-19)33-17-18-6-4-3-5-7-18)14-21(16-30)28-26-29-23-12-13-27-24(23)25(32)31(26)2/h3-13,20-21,27H,14-17H2,1-2H3,(H,28,29)/t20-,21+/m0/s1
定義日:2020-06-19
最終更新日:2021-04-02
公開日:2021-04-07
識別子（ID）:3-methyl-2-[[(3~{R},5~{R})-1-methyl-5-(4-phenylmethoxyphenyl)piperidin-3-yl]amino]-5~{H}-pyrrolo[3,2-d]pyrimidin-4-one
F8R
F8R
表記:2-(dimethylamino)-1-[5-methoxy-6-[[4-[(2-propan-2-ylsulfonylphenyl)amino]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydroindol-1-yl]ethanone
組成式:C28 H33 N7 O4 S
SMILES:COc1cc2CCN(C(=O)CN(C)C)c2cc1Nc3nc(Nc4ccccc4[S](=O)(=O)C(C)C)c5[nH]ccc5n3
InChi:InChI=1S/C28H33N7O4S/c1-17(2)40(37,38)24-9-7-6-8-19(24)30-27-26-20(10-12-29-26)31-28(33-27)32-21-15-22-18(14-23(21)39-5)11-13-35(22)25(36)16-34(3)4/h6-10,12,14-15,17,29H,11,13,16H2,1-5H3,(H2,30,31,32,33)
定義日:2020-04-15
最終更新日:2021-04-02
公開日:2021-04-07
識別子（ID）:2-(dimethylamino)-1-[5-methoxy-6-[[4-[(2-propan-2-ylsulfonylphenyl)amino]-5~{H}-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydroindol-1-yl]ethanone
OPW
OPW
表記:~{N}-[5-(5-methoxy-1,3-benzothiazol-2-yl)pyridin-3-yl]ethanamide
組成式:C15 H13 N3 O2 S
SMILES:COc1ccc2sc(nc2c1)c3cncc(NC(C)=O)c3
InChi:InChI=1S/C15H13N3O2S/c1-9(19)17-11-5-10(7-16-8-11)15-18-13-6-12(20-2)3-4-14(13)21-15/h3-8H,1-2H3,(H,17,19)
定義日:2020-03-26
最終更新日:2021-04-02
公開日:2021-04-07
識別子（ID）:~{N}-[5-(5-methoxy-1,3-benzothiazol-2-yl)pyridin-3-yl]ethanamide
OQT
OQT
表記:2-[(1S)-1,2,3,4-Tetrahydronapthalen-1-ylamino)-3,5,6-trifluorobenzenesulfonamide
組成式:C16 H13 F3 N2 O2 S
SMILES:N[S](=O)(=O)c1c(F)c(F)cc(F)c1N[CH]2C=CCc3ccccc23
InChi:InChI=1S/C16H13F3N2O2S/c17-11-8-12(18)15(16(14(11)19)24(20,22)23)21-13-7-3-5-9-4-1-2-6-10(9)13/h1-4,6-8,13,21H,5H2,(H2,20,22,23)/t13-/m0/s1
別名:2-[[(1~{S})-1,4-dihydronaphthalen-1-yl]amino]-3,5,6-tris(fluoranyl)benzenesulfonamide
定義日:2020-03-30
最終更新日:2021-04-02
公開日:2021-04-07
識別子（ID）:2-[[(1~{S})-1,4-dihydronaphthalen-1-yl]amino]-3,5,6-tris(fluoranyl)benzenesulfonamide
OQW
OQW
表記:2-(Cyclooctylamino)-3,5,6-trifluorobenzenesulfonamide
組成式:C14 H19 F3 N2 O2 S
SMILES:N[S](=O)(=O)c1c(F)c(F)cc(F)c1NC2CCCCCCC2
InChi:InChI=1S/C14H19F3N2O2S/c15-10-8-11(16)13(14(12(10)17)22(18,20)21)19-9-6-4-2-1-3-5-7-9/h8-9,19H,1-7H2,(H2,18,20,21)
別名:2-(cyclooctylamino)-3,5,6-tris(fluoranyl)benzenesulfonamide
定義日:2020-03-30
最終更新日:2021-04-02
公開日:2021-04-07
識別子（ID）:2-(cyclooctylamino)-3,5,6-tris(fluoranyl)benzenesulfonamide
Q7B
Q7B
表記:(1~{S},2~{S})-1-[(4-methylphenyl)methyl]-2-phenyl-cyclopropane-1-carboxylic acid
組成式:C18 H18 O2
SMILES:Cc1ccc(C[C]2(C[CH]2c3ccccc3)C(O)=O)cc1
InChi:InChI=1S/C18H18O2/c1-13-7-9-14(10-8-13)11-18(17(19)20)12-16(18)15-5-3-2-4-6-15/h2-10,16H,11-12H2,1H3,(H,19,20)/t16-,18+/m0/s1
定義日:2020-05-26
最終更新日:2021-04-02
公開日:2021-04-07
識別子（ID）:(1~{S},2~{S})-1-[(4-methylphenyl)methyl]-2-phenyl-cyclopropane-1-carboxylic acid
Q9Q
Q9Q
表記:4-((1-(2-(2-(2-(2-hydroxyethoxy)ethoxy)ethoxy)ethyl)-1H-1,2,3-triazol-4-yl)methoxy)benzyl-a-L-thiofucoside
組成式:C24 H37 N3 O9 S
SMILES:C[CH]1O[CH](SCc2ccc(OCc3cn(CCOCCOCCOCCO)nn3)cc2)[CH](O)[CH](O)[CH]1O
InChi:InChI=1S/C24H37N3O9S/c1-17-21(29)22(30)23(31)24(36-17)37-16-18-2-4-20(5-3-18)35-15-19-14-27(26-25-19)6-8-32-10-12-34-13-11-33-9-7-28/h2-5,14,17,21-24,28-31H,6-13,15-16H2,1H3/t17-,21+,22+,23-,24-/m0/s1
別名:(2~{S},3~{S},4~{R},5~{S},6~{S})-2-[[4-[[1-[2-[2-[2-(2-hydroxyethyloxy)ethoxy]ethoxy]ethyl]-1,2,3-triazol-4-yl]methoxy]p henyl]methylsulfanyl]-6-methyl-oxane-3,4,5-triol
定義日:2020-05-28
最終更新日:2021-04-02
公開日:2021-04-07
識別子（ID）:(2~{S},3~{S},4~{R},5~{S},6~{S})-2-[[4-[[1-[2-[2-[2-(2-hydroxyethyloxy)ethoxy]ethoxy]ethyl]-1,2,3-triazol-4-yl]methoxy]phenyl]methylsulfanyl]-6-methyl-oxane-3,4,5-triol
QEE
QEE
表記:~{tert}-butyl 6-[5-oxidanyl-4-(1,2,3-triazol-1-yl)pyrazol-1-yl]pyridine-3-carboxylate
組成式:C15 H16 N6 O3
SMILES:CC(C)(C)OC(=O)c1ccc(nc1)n2ncc(n3ccnn3)c2O
InChi:InChI=1S/C15H16N6O3/c1-15(2,3)24-14(23)10-4-5-12(16-8-10)21-13(22)11(9-18-21)20-7-6-17-19-20/h4-9,22H,1-3H3
別名:tert-butyl 6-(5-hydroxy-4-(1H-1,2,3-triazol-1-yl)-1H-pyrazol-1-yl)nicotinate
定義日:2020-06-10
最終更新日:2021-04-02
公開日:2021-04-07
識別子（ID）:~{tert}-butyl 6-[5-oxidanyl-4-(1,2,3-triazol-1-yl)pyrazol-1-yl]pyridine-3-carboxylate
JT8
JT8
表記:(3~{S},7~{S},8~{S})-7-oxidanyl-8-(phenylmethyl)-3-(pyridin-2-ylmethyl)-1,4,9-triazacyclotricosane-2,5,10-trione
組成式:C33 H48 N4 O4
SMILES:O[CH]1CC(=O)N[CH](Cc2ccccn2)C(=O)NCCCCCCCCCCCCCC(=O)N[CH]1Cc3ccccc3
InChi:InChI=1S/C33H48N4O4/c38-30-25-32(40)37-29(24-27-19-14-16-21-34-27)33(41)35-22-15-9-7-5-3-1-2-4-6-8-13-20-31(39)36-28(30)23-26-17-11-10-12-18-26/h10-12,14,16-19,21,28-30,38H,1-9,13,15,20,22-25H2,(H,35,41)(H,36,39)(H,37,40)/t28-,29-,30-/m0/s1
定義日:2019-03-26
最終更新日:2021-04-02
公開日:2021-04-07
識別子（ID）:(3~{S},7~{S},8~{S})-7-oxidanyl-8-(phenylmethyl)-3-(pyridin-2-ylmethyl)-1,4,9-triazacyclotricosane-2,5,10-trione
RVZ
RVZ
表記:2-azanyl-6-(1~{H}-imidazol-2-ylmethylsulfanyl)-4-phenyl-pyridine-3,5-dicarbonitrile
組成式:C17 H12 N6 S
SMILES:Nc1nc(SCc2[nH]ccn2)c(C#N)c(c3ccccc3)c1C#N
InChi:InChI=1S/C17H12N6S/c18-8-12-15(11-4-2-1-3-5-11)13(9-19)17(23-16(12)20)24-10-14-21-6-7-22-14/h1-7H,10H2,(H2,20,23)(H,21,22)
定義日:2020-10-25
最終更新日:2021-04-02
公開日:2021-04-07
識別子（ID）:2-azanyl-6-(1~{H}-imidazol-2-ylmethylsulfanyl)-4-phenyl-pyridine-3,5-dicarbonitrile
FN9
FN9
表記:3,5-dimethyl-2-[[(3R,5R)-1-methyl-5-phenyl-piperidin-3-yl]amino]pyrrolo[3,2-d]pyrimidin-4-one
組成式:C20 H25 N5 O
SMILES:CN1C[CH](C[CH](C1)c2ccccc2)NC3=Nc4ccn(C)c4C(=O)N3C
InChi:InChI=1S/C20H25N5O/c1-23-12-15(14-7-5-4-6-8-14)11-16(13-23)21-20-22-17-9-10-24(2)18(17)19(26)25(20)3/h4-10,15-16H,11-13H2,1-3H3,(H,21,22)/t15-,16+/m0/s1
定義日:2020-06-08
最終更新日:2021-04-02
公開日:2021-04-07
識別子（ID）:3,5-dimethyl-2-[[(3~{R},5~{R})-1-methyl-5-phenyl-piperidin-3-yl]amino]pyrrolo[3,2-d]pyrimidin-4-one
FNC
FNC
表記:3-methyl-2-[[(3R,5R)-1-methyl-5-phenyl-piperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one
組成式:C19 H23 N5 O
SMILES:CN1C[CH](C[CH](C1)c2ccccc2)NC3=Nc4cc[nH]c4C(=O)N3C
InChi:InChI=1S/C19H23N5O/c1-23-11-14(13-6-4-3-5-7-13)10-15(12-23)21-19-22-16-8-9-20-17(16)18(25)24(19)2/h3-9,14-15,20H,10-12H2,1-2H3,(H,21,22)/t14-,15+/m0/s1
定義日:2020-06-11
最終更新日:2021-04-02
公開日:2021-04-07
識別子（ID）:3-methyl-2-[[(3~{R},5~{R})-1-methyl-5-phenyl-piperidin-3-yl]amino]-5~{H}-pyrrolo[3,2-d]pyrimidin-4-one
FNO
FNO
表記:2-[(1R)-4-methyl-1-oxidanyl-pent-3-enyl]-5,8-bis(oxidanyl)naphthalene-1,4-dione
組成式:C16 H16 O5
SMILES:CC(C)=CC[CH](O)C1=CC(=O)c2c(O)ccc(O)c2C1=O
InChi:InChI=1S/C16H16O5/c1-8(2)3-4-10(17)9-7-13(20)14-11(18)5-6-12(19)15(14)16(9)21/h3,5-7,10,17-19H,4H2,1-2H3/t10-/m1/s1
別名:shikonin
定義日:2020-06-11
最終更新日:2021-04-02
公開日:2021-04-07
識別子（ID）:2-[(1~{R})-4-methyl-1-oxidanyl-pent-3-enyl]-5,8-bis(oxidanyl)naphthalene-1,4-dione
LXH
LXH
表記:methyl (2~{S})-2-phenylpropanoate
組成式:C10 H12 O2
SMILES:COC(=O)[CH](C)c1ccccc1
InChi:InChI=1S/C10H12O2/c1-8(10(11)12-2)9-6-4-3-5-7-9/h3-8H,1-2H3/t8-/m0/s1
定義日:2019-09-27
最終更新日:2021-04-02
公開日:2021-04-07
識別子（ID）:methyl (2~{S})-2-phenylpropanoate
LY8
LY8
表記:methyl (2~{R})-2-phenylpropanoate
組成式:C10 H12 O2
SMILES:COC(=O)[CH](C)c1ccccc1
InChi:InChI=1S/C10H12O2/c1-8(10(11)12-2)9-6-4-3-5-7-9/h3-8H,1-2H3/t8-/m1/s1
定義日:2019-09-27
最終更新日:2021-04-02
公開日:2021-04-07
識別子（ID）:methyl (2~{R})-2-phenylpropanoate
TUW
TUW
表記:6-[[(1~{R})-1-(4-chlorophenyl)-7-fluoranyl-1-[[1-(hydroxymethyl)cyclopropyl]methoxy]-3-oxidanylidene-5-(2-oxidanylpropan-2-yl)isoindol-2-yl]methyl]pyridine-3-carbonitrile
組成式:C29 H27 Cl F N3 O4
SMILES:CC(C)(O)c1cc(F)c2c(c1)C(=O)N(Cc3ccc(cn3)C#N)[C]2(OCC4(CO)CC4)c5ccc(Cl)cc5
InChi:InChI=1S/C29H27ClFN3O4/c1-27(2,37)20-11-23-25(24(31)12-20)29(19-4-6-21(30)7-5-19,38-17-28(16-35)9-10-28)34(26(23)36)15-22-8-3-18(13-32)14-33-22/h3-8,11-12,14,35,37H,9-10,15-17H2,1-2H3/t29-/m1/s1
定義日:2021-01-13
最終更新日:2021-04-02
公開日:2021-04-07
識別子（ID）:6-[[(1~{R})-1-(4-chlorophenyl)-7-fluoranyl-1-[[1-(hydroxymethyl)cyclopropyl]methoxy]-3-oxidanylidene-5-(2-oxidanylpropan-2-yl)isoindol-2-yl]methyl]pyridine-3-carbonitrile
TUZ
TUZ
表記:1-[[(1~{R})-2-[(5-chloranylpyridin-2-yl)methyl]-1-(4-chlorophenyl)-7-fluoranyl-3-oxidanylidene-5-(2-oxidanylpropan-2-yl)isoindol-1-yl]oxymethyl]cyclopropane-1-carboxamide
組成式:C28 H26 Cl2 F N3 O4
SMILES:CC(C)(O)c1cc(F)c2c(c1)C(=O)N(Cc3ccc(Cl)cn3)[C]2(OCC4(CC4)C(N)=O)c5ccc(Cl)cc5
InChi:InChI=1S/C28H26Cl2FN3O4/c1-26(2,37)17-11-21-23(22(31)12-17)28(16-3-5-18(29)6-4-16,38-15-27(9-10-27)25(32)36)34(24(21)35)14-20-8-7-19(30)13-33-20/h3-8,11-13,37H,9-10,14-15H2,1-2H3,(H2,32,36)/t28-/m1/s1
定義日:2021-01-13
最終更新日:2021-04-02
公開日:2021-04-07
識別子（ID）:1-[[(1~{R})-2-[(5-chloranylpyridin-2-yl)methyl]-1-(4-chlorophenyl)-7-fluoranyl-3-oxidanylidene-5-(2-oxidanylpropan-2-yl)isoindol-1-yl]oxymethyl]cyclopropane-1-carboxamide

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件を2024-09-18に公開中

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