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Q8Y
Q8Y
表記:N-(3-phenylpropyl)adenosine
組成式:C19 H23 N5 O4
SMILES:OCC1OC(n2cnc3c(NCCCc4ccccc4)ncnc32)C(O)C1O
InChi:InChI=1S/C19H23N5O4/c25-9-13-15(26)16(27)19(28-13)24-11-23-14-17(21-10-22-18(14)24)20-8-4-7-12-5-2-1-3-6-12/h1-3,5-6,10-11,13,15-16,19,25-27H,4,7-9H2,(H,20,21,22)/t13-,15-,16-,19-/m1/s1
定義日:2022-06-01
最終更新日:2023-01-06
公開日:2023-01-11
識別子（ID）:N-(3-phenylpropyl)adenosine
Q9W
Q9W
表記:N-(4-phenylbutyl)adenosine
組成式:C20 H25 N5 O4
SMILES:OCC1OC(n2cnc3c(NCCCCc4ccccc4)ncnc32)C(O)C1O
InChi:InChI=1S/C20H25N5O4/c26-10-14-16(27)17(28)20(29-14)25-12-24-15-18(22-11-23-19(15)25)21-9-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,11-12,14,16-17,20,26-28H,4-5,8-10H2,(H,21,22,23)/t14-,16-,17-,20-/m1/s1
定義日:2022-06-03
最終更新日:2023-01-06
公開日:2023-01-11
識別子（ID）:N-(4-phenylbutyl)adenosine
QA2
QA2
表記:N-[2-(4-aminophenyl)ethyl]adenosine
組成式:C18 H22 N6 O4
SMILES:Nc1ccc(cc1)CCNc1ncnc2c1ncn2C1OC(CO)C(O)C1O
InChi:InChI=1S/C18H22N6O4/c19-11-3-1-10(2-4-11)5-6-20-16-13-17(22-8-21-16)24(9-23-13)18-15(27)14(26)12(7-25)28-18/h1-4,8-9,12,14-15,18,25-27H,5-7,19H2,(H,20,21,22)/t12-,14-,15-,18-/m1/s1
定義日:2022-06-03
最終更新日:2023-01-06
公開日:2023-01-11
識別子（ID）:N-[2-(4-aminophenyl)ethyl]adenosine
QA6
QA6
表記:N-[3-(4-hydroxyphenyl)propyl]adenosine
組成式:C19 H23 N5 O5
SMILES:Oc1ccc(cc1)CCCNc1ncnc2c1ncn2C1OC(CO)C(O)C1O
InChi:InChI=1S/C19H23N5O5/c25-8-13-15(27)16(28)19(29-13)24-10-23-14-17(21-9-22-18(14)24)20-7-1-2-11-3-5-12(26)6-4-11/h3-6,9-10,13,15-16,19,25-28H,1-2,7-8H2,(H,20,21,22)/t13-,15-,16-,19-/m1/s1
定義日:2022-06-03
最終更新日:2023-01-06
公開日:2023-01-11
識別子（ID）:N-[3-(4-hydroxyphenyl)propyl]adenosine
QBU
QBU
表記:N-(5-phenylpentyl)adenosine
組成式:C21 H27 N5 O4
SMILES:OCC1OC(n2cnc3c(NCCCCCc4ccccc4)ncnc32)C(O)C1O
InChi:InChI=1S/C21H27N5O4/c27-11-15-17(28)18(29)21(30-15)26-13-25-16-19(23-12-24-20(16)26)22-10-6-2-5-9-14-7-3-1-4-8-14/h1,3-4,7-8,12-13,15,17-18,21,27-29H,2,5-6,9-11H2,(H,22,23,24)/t15-,17-,18-,21-/m1/s1
定義日:2022-06-06
最終更新日:2023-01-06
公開日:2023-01-11
識別子（ID）:N-(5-phenylpentyl)adenosine
PJF
PJF
表記:3-{[(10R)-4-[(4-chlorophenyl)methyl]-5-oxo-1,2,4,5,8,9-hexahydroimidazo[1,2-a]pyrido[3,4-e]pyrimidin-7(6H)-yl]methyl}benzonitrile
組成式:C24 H22 Cl N5 O
SMILES:Clc1ccc(cc1)CN1C2=NCCN2C=2CCN(Cc3cccc(C#N)c3)CC=2C1=O
InChi:InChI=1S/C24H22ClN5O/c25-20-6-4-17(5-7-20)15-30-23(31)21-16-28(14-19-3-1-2-18(12-19)13-26)10-8-22(21)29-11-9-27-24(29)30/h1-7,12H,8-11,14-16H2
定義日:2022-05-26
最終更新日:2023-01-06
公開日:2023-01-11
識別子（ID）:3-{[(10R)-4-[(4-chlorophenyl)methyl]-5-oxo-1,2,4,5,8,9-hexahydroimidazo[1,2-a]pyrido[3,4-e]pyrimidin-7(6H)-yl]methyl}benzonitrile
R5K
R5K
表記:N~1~-{(3R)-1-[2-(5-carbamimidamidopentanamido)ethyl]-1-azaspiro[5.5]undecan-3-yl}-N~2~-(4-chlorophenyl)ethanediamide
組成式:C26 H40 Cl N7 O3
SMILES:Clc1ccc(cc1)NC(=O)C(=O)NC1CCC2(CCCCC2)N(C1)CCNC(=O)CCCCNC(=N)N
InChi:InChI=1S/C26H40ClN7O3/c27-19-7-9-20(10-8-19)32-23(36)24(37)33-21-11-14-26(12-3-1-4-13-26)34(18-21)17-16-30-22(35)6-2-5-15-31-25(28)29/h7-10,21H,1-6,11-18H2,(H,30,35)(H,32,36)(H,33,37)(H4,28,29,31)/t21-/m1/s1
定義日:2022-06-20
最終更新日:2023-01-06
公開日:2023-01-11
識別子（ID）:N~1~-{(3R)-1-[2-(5-carbamimidamidopentanamido)ethyl]-1-azaspiro[5.5]undecan-3-yl}-N~2~-(4-chlorophenyl)ethanediamide
AEI
AEI
表記:THREONINE-ASPARTIC ESTER
組成式:C8 H14 N2 O6
SMILES:NC(C(=O)O)C(C)OC(=O)CC(N)C(=O)O
InChi:InChI=1S/C8H14N2O6/c1-3(6(10)8(14)15)16-5(11)2-4(9)7(12)13/h3-4,6H,2,9-10H2,1H3,(H,12,13)(H,14,15)/t3-,4+,6+/m1/s1
定義日:1999-07-08
最終更新日:2022-12-31
識別子（ID）:(2S)-2-amino-4-{[(1S,2R)-1-amino-1-carboxypropan-2-yl]oxy}-4-oxobutanoic acid (non-preferred name)
Q0X
Q0X
表記:(Z)-3-[3,4-bis(oxidanyl)phenyl]-2-oxidanyl-1-[2,4,6-tris(oxidanyl)phenyl]prop-2-en-1-one
組成式:C15 H12 O7
SMILES:Oc1cc(O)c(c(O)c1)C(=O)C(O)=Cc2ccc(O)c(O)c2
InChi:InChI=1S/C15H12O7/c16-8-5-11(19)14(12(20)6-8)15(22)13(21)4-7-1-2-9(17)10(18)3-7/h1-6,16-21H/b13-4-
別名:taxifolin chalcone
定義日:2022-10-06
最終更新日:2022-12-31
公開日:2022-11-23
識別子（ID）:(~{Z})-3-[3,4-bis(oxidanyl)phenyl]-2-oxidanyl-1-[2,4,6-tris(oxidanyl)phenyl]prop-2-en-1-one
4ZI
4ZI
表記:2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-~{N}-(3-methoxyphenyl)benzamide
組成式:C20 H20 N2 O4
SMILES:COc1cccc(NC(=O)c2ccccc2OCc3c(C)onc3C)c1
InChi:InChI=1S/C20H20N2O4/c1-13-18(14(2)26-22-13)12-25-19-10-5-4-9-17(19)20(23)21-15-7-6-8-16(11-15)24-3/h4-11H,12H2,1-3H3,(H,21,23)
定義日:2022-02-02
最終更新日:2022-12-30
公開日:2023-01-04
識別子（ID）:2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-~{N}-(3-methoxyphenyl)benzamide
4IV
4IV
表記:2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-~{N}-(2-methoxyphenyl)benzamide
組成式:C20 H20 N2 O4
SMILES:COc1ccccc1NC(=O)c2ccccc2OCc3c(C)onc3C
InChi:InChI=1S/C20H20N2O4/c1-13-16(14(2)26-22-13)12-25-18-10-6-4-8-15(18)20(23)21-17-9-5-7-11-19(17)24-3/h4-11H,12H2,1-3H3,(H,21,23)
定義日:2022-02-02
最終更新日:2022-12-30
公開日:2023-01-04
識別子（ID）:2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-~{N}-(2-methoxyphenyl)benzamide
4R6
4R6
表記:~{N}-(3-chlorophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzamide
組成式:C19 H17 Cl N2 O3
SMILES:Cc1onc(C)c1COc2ccccc2C(=O)Nc3cccc(Cl)c3
InChi:InChI=1S/C19H17ClN2O3/c1-12-17(13(2)25-22-12)11-24-18-9-4-3-8-16(18)19(23)21-15-7-5-6-14(20)10-15/h3-10H,11H2,1-2H3,(H,21,23)
定義日:2022-02-02
最終更新日:2022-12-30
公開日:2023-01-04
識別子（ID）:~{N}-(3-chlorophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzamide
QDB
QDB
表記:4-benzoylbenzoic acid
組成式:C14 H10 O3
SMILES:OC(=O)c1ccc(cc1)C(=O)c1ccccc1
InChi:InChI=1S/C14H10O3/c15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(16)17/h1-9H,(H,16,17)
定義日:2022-06-07
最終更新日:2022-12-30
公開日:2023-01-04
識別子（ID）:4-benzoylbenzoic acid
R4I
R4I
表記:(8~{S})-6-[2-(2,3-dihydroindol-1-yl)-2-oxidanylidene-ethyl]-4-(4-methylphenyl)-2-oxidanylidene-8-propyl-1,5,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
組成式:C29 H30 N4 O2
SMILES:CCC[CH]1CN(CC(=O)N2CCc3ccccc23)CC4=C1NC(=O)C(=C4c5ccc(C)cc5)C#N
InChi:InChI=1S/C29H30N4O2/c1-3-6-22-16-32(18-26(34)33-14-13-20-7-4-5-8-25(20)33)17-24-27(21-11-9-19(2)10-12-21)23(15-30)29(35)31-28(22)24/h4-5,7-12,22H,3,6,13-14,16-18H2,1-2H3,(H,31,35)/t22-/m0/s1
定義日:2022-11-23
最終更新日:2022-12-29
公開日:2022-12-28
識別子（ID）:(8~{S})-6-[2-(2,3-dihydroindol-1-yl)-2-oxidanylidene-ethyl]-4-(4-methylphenyl)-2-oxidanylidene-8-propyl-1,5,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
WVE
WVE
表記:(3aS,4R,9bR)-4-(2-chloro-4-hydroxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-sulfonamide
組成式:C18 H19 Cl N2 O3 S
SMILES:NS(=O)(=O)c1ccc2NC(C3CCCC3c2c1)c1ccc(O)cc1Cl
InChi:InChI=1S/C18H19ClN2O3S/c19-16-8-10(22)4-6-14(16)18-13-3-1-2-12(13)15-9-11(25(20,23)24)5-7-17(15)21-18/h4-9,12-13,18,21-22H,1-3H2,(H2,20,23,24)/t12-,13+,18-/m1/s1
定義日:2022-10-21
最終更新日:2022-12-23
公開日:2022-12-28
識別子（ID）:(3aS,4R,9bR)-4-(2-chloro-4-hydroxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-sulfonamide
WVR
WVR
表記:(3aR,4S,9bS)-4-(4-hydroxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-sulfonamide
組成式:C18 H20 N2 O3 S
SMILES:NS(=O)(=O)c1ccc2NC(C3CCCC3c2c1)c1ccc(O)cc1
InChi:InChI=1S/C18H20N2O3S/c19-24(22,23)13-8-9-17-16(10-13)14-2-1-3-15(14)18(20-17)11-4-6-12(21)7-5-11/h4-10,14-15,18,20-21H,1-3H2,(H2,19,22,23)/t14-,15+,18+/m0/s1
定義日:2022-10-21
最終更新日:2022-12-23
公開日:2022-12-28
識別子（ID）:(3aR,4S,9bS)-4-(4-hydroxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-sulfonamide
WVW
WVW
表記:(3aS,4R,9bR)-4-(4-hydroxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-sulfonamide
組成式:C18 H20 N2 O3 S
SMILES:NS(=O)(=O)c1ccc2NC(C3CCCC3c2c1)c1ccc(O)cc1
InChi:InChI=1S/C18H20N2O3S/c19-24(22,23)13-8-9-17-16(10-13)14-2-1-3-15(14)18(20-17)11-4-6-12(21)7-5-11/h4-10,14-15,18,20-21H,1-3H2,(H2,19,22,23)/t14-,15+,18+/m1/s1
定義日:2022-10-21
最終更新日:2022-12-23
公開日:2022-12-28
識別子（ID）:(3aS,4R,9bR)-4-(4-hydroxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-sulfonamide
WHL
WHL
表記:N,N'-(1,4-phenylene)diacetamide
組成式:C10 H12 N2 O2
SMILES:O=C(C)Nc1ccc(cc1)NC(C)=O
InChi:InChI=1S/C10H12N2O2/c1-7(13)11-9-3-5-10(6-4-9)12-8(2)14/h3-6H,1-2H3,(H,11,13)(H,12,14)
定義日:2022-05-04
最終更新日:2022-12-23
公開日:2022-12-28
識別子（ID）:N,N'-(1,4-phenylene)diacetamide
XYU
XYU
表記:(3S,5R,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,30R,34aS)-5,9,27-trihydroxy-3-{(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl}-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-5,6,9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-octadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,11,28,29(4H,31H)-tetrone
組成式:C51 H81 N O13
SMILES:OC1CCC(CC1OC)CC(C)C1OC(=O)C2CCCCN2C(=O)C(=O)C2(O)OC(CC(OC)C(C)=CC=CC=CC(C)CC(C)C(=O)C(OC)C(O)C(C)=CC(C)C(O)C1)CCC2C
InChi:InChI=1S/C51H81NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-44,46-47,53-54,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,31-17+,35-25+/t30-,32-,33-,34-,36-,37+,38+,39+,40-,41-,42+,43+,44-,46-,47+,51-/m1/s1
定義日:2022-12-14
最終更新日:2022-12-23
公開日:2022-12-28
識別子（ID）:(3S,5R,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,30R,34aS)-5,9,27-trihydroxy-3-{(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl}-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-5,6,9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-octadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,11,28,29(4H,31H)-tetrone
XZ3
XZ3
表記:(3S,5R,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,30R,34aS)-9,27-dihydroxy-3-{(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl}-5,10,21-trimethoxy-6,8,12,14,20,26-hexamethyl-5,6,9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-octadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,11,28,29(4H,31H)-tetrone
組成式:C52 H83 N O13
SMILES:OC1CCC(CC1OC)CC(C)C1OC(=O)C2CCCCN2C(=O)C(=O)C2(O)OC(CC(OC)C(C)=CC=CC=CC(C)CC(C)C(=O)C(OC)C(O)C(C)=CC(C)C(OC)C1)CCC2C
InChi:InChI=1S/C52H83NO13/c1-31-17-13-12-14-18-32(2)42(61-8)29-39-22-20-37(7)52(60,66-39)49(57)50(58)53-24-16-15-19-40(53)51(59)65-44(34(4)27-38-21-23-41(54)45(28-38)63-10)30-43(62-9)33(3)26-36(6)47(56)48(64-11)46(55)35(5)25-31/h12-14,17-18,26,31,33-35,37-45,47-48,54,56,60H,15-16,19-25,27-30H2,1-11H3/b14-12+,17-13+,32-18+,36-26+/t31-,33-,34-,35-,37-,38+,39+,40+,41-,42+,43-,44+,45-,47-,48+,52-/m1/s1
定義日:2022-12-14
最終更新日:2022-12-23
公開日:2022-12-28
識別子（ID）:(3S,5R,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,30R,34aS)-9,27-dihydroxy-3-{(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl}-5,10,21-trimethoxy-6,8,12,14,20,26-hexamethyl-5,6,9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-octadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,11,28,29(4H,31H)-tetrone
XZ9
XZ9
表記:1-[6-{[(3M)-4-amino-3-(2-amino-1,3-benzoxazol-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]methyl}-3,4-dihydroisoquinolin-2(1H)-yl]-3-hydroxypropan-1-one
組成式:C25 H24 N8 O3
SMILES:OCCC(=O)N1Cc2ccc(cc2CC1)Cn1nc(c2cc3nc(N)oc3cc2)c2c(N)ncnc21
InChi:InChI=1S/C25H24N8O3/c26-23-21-22(16-3-4-19-18(10-16)30-25(27)36-19)31-33(24(21)29-13-28-23)11-14-1-2-17-12-32(20(35)6-8-34)7-5-15(17)9-14/h1-4,9-10,13,34H,5-8,11-12H2,(H2,27,30)(H2,26,28,29)
定義日:2022-12-14
最終更新日:2022-12-23
公開日:2022-12-28
識別子（ID）:1-[6-{[(3M)-4-amino-3-(2-amino-1,3-benzoxazol-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]methyl}-3,4-dihydroisoquinolin-2(1H)-yl]-3-hydroxypropan-1-one
WJ6
WJ6
表記:1-[(2E)-4-{5-carbamoyl-2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-7-[3-(morpholin-4-yl)propoxy]-1H-benzimidazol-1-yl}but-2-en-1-yl]-2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-7-methyl-1H-furo[3,2-e]benzimidazole-5-carboxamide
組成式:C44 H51 N13 O7
SMILES:Cc1cc(n(CC)n1)C(=O)Nc1nc2cc(C(N)=O)c3oc(C)cc3c2n1CC=CCn1c(NC(=O)c2cc(C)nn2CC)nc2cc(cc(OCCCN3CCOCC3)c21)C(N)=O
InChi:InChI=1S/C44H51N13O7/c1-6-56-33(19-25(3)51-56)41(60)49-43-48-32-24-30(40(46)59)38-29(21-27(5)64-38)36(32)54(43)12-8-9-13-55-37-31(47-44(55)50-42(61)34-20-26(4)52-57(34)7-2)22-28(39(45)58)23-35(37)63-16-10-11-53-14-17-62-18-15-53/h8-9,19-24H,6-7,10-18H2,1-5H3,(H2,45,58)(H2,46,59)(H,47,50,61)(H,48,49,60)/b9-8+
定義日:2022-09-13
最終更新日:2022-12-23
公開日:2022-12-28
識別子（ID）:1-[(2E)-4-{5-carbamoyl-2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-7-[3-(morpholin-4-yl)propoxy]-1H-benzimidazol-1-yl}but-2-en-1-yl]-2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-7-methyl-1H-furo[3,2-e]benzimidazole-5-carboxamide
SOZ
SOZ
表記:5-fluoranyl-2-(6-fluoranyl-2-methyl-benzimidazol-1-yl)-~{N}4-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
組成式:C19 H13 F5 N6
SMILES:Cc1nc2ccc(F)cc2n1c3nc(N)c(F)c(Nc4ccc(cc4)C(F)(F)F)n3
InChi:InChI=1S/C19H13F5N6/c1-9-26-13-7-4-11(20)8-14(13)30(9)18-28-16(25)15(21)17(29-18)27-12-5-2-10(3-6-12)19(22,23)24/h2-8H,1H3,(H3,25,27,28,29)
定義日:2022-12-19
最終更新日:2022-12-23
公開日:2022-12-28
識別子（ID）:5-fluoranyl-2-(6-fluoranyl-2-methyl-benzimidazol-1-yl)-~{N}4-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
SYF
SYF
表記:(2~{S},4~{R})-1-[(2~{S})-2-[3-[2-[2-[2-(acetamidomethyl)-4-(6,7-dihydro-5~{H}-pyrrolo[1,2-a]imidazol-2-yl)phenoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
組成式:C44 H57 N7 O8 S
SMILES:CC(=O)NCc1cc(ccc1OCCOCCOCCC(=O)N[CH](C(=O)N2C[CH](O)C[CH]2C(=O)NCc3ccc(cc3)c4scnc4C)C(C)(C)C)c5cn6CCCc6n5
InChi:InChI=1S/C44H57N7O8S/c1-28-40(60-27-47-28)31-10-8-30(9-11-31)23-46-42(55)36-22-34(53)25-51(36)43(56)41(44(3,4)5)49-39(54)14-16-57-17-18-58-19-20-59-37-13-12-32(21-33(37)24-45-29(2)52)35-26-50-15-6-7-38(50)48-35/h8-13,21,26-27,34,36,41,53H,6-7,14-20,22-25H2,1-5H3,(H,45,52)(H,46,55)(H,49,54)/t34-,36+,41-/m1/s1
定義日:2022-12-20
最終更新日:2022-12-23
公開日:2022-12-28
識別子（ID）:(2~{S},4~{R})-1-[(2~{S})-2-[3-[2-[2-[2-(acetamidomethyl)-4-(6,7-dihydro-5~{H}-pyrrolo[1,2-a]imidazol-2-yl)phenoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
A8R
A8R
表記:(2S)-2-{5-[(5-{[(1S)-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-/m0/s1
定義日:2021-11-08
最終更新日:2022-12-23
公開日:2022-12-28
識別子（ID）:(2S)-2-{5-[(5-{[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl}-2,3-dimethyl-1H-indol-1-yl)methyl]-2-chlorophenoxy}propanoic acid

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件を2024-07-10に公開中

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