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VOY
VOY
表記:(2E)-N-[3-cyano-7-ethoxy-4-({3-methyl-4-[([1,2,4]triazolo[1,5-a]pyridin-7-yl)oxy]phenyl}amino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide
組成式:C31 H30 N8 O3
SMILES:CCOc2cc1ncc(c(c1cc2NC([C@H]=[C@H]CN(C)C)=O)Nc3cc(c(cc3)Oc5cc4ncnn4cc5)C)C#N
InChi:InChI=1S/C31H30N8O3/c1-5-41-28-16-25-24(15-26(28)37-30(40)7-6-11-38(3)4)31(21(17-32)18-33-25)36-22-8-9-27(20(2)13-22)42-23-10-12-39-29(14-23)34-19-35-39/h6-10,12-16,18-19H,5,11H2,1-4H3,(H,33,36)(H,37,40)/b7-6+
定義日:2020-08-31
最終更新日:2021-09-03
公開日:2021-09-08
識別子（ID）:(2E)-N-[3-cyano-7-ethoxy-4-({3-methyl-4-[([1,2,4]triazolo[1,5-a]pyridin-7-yl)oxy]phenyl}amino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide
UFQ
UFQ
表記:Cytosine 5'-[gamma-thio]triphosphate
組成式:C9 H16 N3 O13 P3 S
SMILES:NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(S)=O)[CH](O)[CH]2O
InChi:InChI=1S/C9H16N3O13P3S/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(23-8)3-22-26(16,17)24-27(18,19)25-28(20,21)29/h1-2,4,6-8,13-14H,3H2,(H,16,17)(H,18,19)(H2,10,11,15)(H2,20,21,29)/t4-,6-,7-,8-/m1/s1
別名:[[[(2R,3S,4R,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-sulfanyl-phosphinic acid
定義日:2021-02-13
最終更新日:2021-09-03
公開日:2021-09-08
識別子（ID）:[[[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-sulfanyl-phosphinic acid
UUK
UUK
表記:tert-butyl (1-((4-(dibenzylamino)-4-oxobutyl)amino)-4-methyl-1-oxopentan-2-yl)carbamate
組成式:C29 H41 N3 O4
SMILES:CC(C)C[CH](NC(=O)OC(C)(C)C)C(=O)NCCCC(=O)N(Cc1ccccc1)Cc2ccccc2
InChi:InChI=1S/C29H41N3O4/c1-22(2)19-25(31-28(35)36-29(3,4)5)27(34)30-18-12-17-26(33)32(20-23-13-8-6-9-14-23)21-24-15-10-7-11-16-24/h6-11,13-16,22,25H,12,17-21H2,1-5H3,(H,30,34)(H,31,35)/t25-/m0/s1
別名:~{tert}-butyl ~{N}-[(2~{S})-1-[[4-[bis(phenylmethyl)amino]-4-oxidanylidene-butyl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate
定義日:2021-03-19
最終更新日:2021-09-03
公開日:2021-09-08
識別子（ID）:~{tert}-butyl ~{N}-[(2~{S})-1-[[4-[bis(phenylmethyl)amino]-4-oxidanylidene-butyl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate
UUW
UUW
表記:N-(4-(dibenzylamino)-4-oxobutyl)-2-(5-(dimethylamino)pentanamido)-4-methylpentanamide
組成式:C31 H46 N4 O3
SMILES:CC(C)C[CH](NC(=O)CCCCN(C)C)C(=O)NCCCC(=O)N(Cc1ccccc1)Cc2ccccc2
InChi:InChI=1S/C31H46N4O3/c1-25(2)22-28(33-29(36)18-11-12-21-34(3)4)31(38)32-20-13-19-30(37)35(23-26-14-7-5-8-15-26)24-27-16-9-6-10-17-27/h5-10,14-17,25,28H,11-13,18-24H2,1-4H3,(H,32,38)(H,33,36)/t28-/m0/s1
別名:(2~{S})-~{N}-[4-[bis(phenylmethyl)amino]-4-oxidanylidene-butyl]-2-[5-(dimethylamino)pentanoylamino]-4-methyl-pentanamide
定義日:2021-03-21
最終更新日:2021-09-03
公開日:2021-09-08
識別子（ID）:(2~{S})-~{N}-[4-[bis(phenylmethyl)amino]-4-oxidanylidene-butyl]-2-[5-(dimethylamino)pentanoylamino]-4-methyl-pentanamide
YNP
YNP
表記:Cryptophycin 1
組成式:C35 H43 Cl N2 O8
SMILES:COc1ccc(cc1Cl)CC1NC(=O)C=CCC(OC(=O)C(OC(=O)C(C)CNC1=O)CC(C)C)C(C)C1OC1c1ccccc1
InChi:InChI=1S/C35H43ClN2O8/c1-20(2)16-29-35(42)44-27(22(4)31-32(46-31)24-10-7-6-8-11-24)12-9-13-30(39)38-26(33(40)37-19-21(3)34(41)45-29)18-23-14-15-28(43-5)25(36)17-23/h6-11,13-15,17,20-22,26-27,29,31-32H,12,16,18-19H2,1-5H3,(H,37,40)(H,38,39)/b13-9+/t21-,22+,26+,27+,29+,31-,32-/m1/s1
別名:(3S,6R,10S,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-{(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl}-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone
定義日:2021-03-15
最終更新日:2021-09-03
公開日:2021-09-08
識別子（ID）:(3S,6R,10S,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-{(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl}-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone
XTD
XTD
表記:{2-amino-4-[3,5-bis(trifluoromethyl)phenyl]thiophen-3-yl}(4-chlorophenyl)methanone
組成式:C19 H10 Cl F6 N O S
SMILES:c3(C(c1c(csc1N)c2cc(C(F)(F)F)cc(c2)C(F)(F)F)=O)ccc(cc3)Cl
InChi:InChI=1S/C19H10ClF6NOS/c20-13-3-1-9(2-4-13)16(28)15-14(8-29-17(15)27)10-5-11(18(21,22)23)7-12(6-10)19(24,25)26/h1-8H,27H2
定義日:2021-01-12
最終更新日:2021-09-03
公開日:2021-09-08
識別子（ID）:{2-amino-4-[3,5-bis(trifluoromethyl)phenyl]thiophen-3-yl}(4-chlorophenyl)methanone
VJG
VJG
表記:{(1S,2R)-2-[4-(1H-tetrazol-5-yl)benzene-1-carbonyl]cyclopentyl}acetic acid
組成式:C15 H16 N4 O3
SMILES:c1(ccc(cc1)c2nnnn2)C(C3CCCC3CC(O)=O)=O
InChi:InChI=1S/C15H16N4O3/c20-13(21)8-11-2-1-3-12(11)14(22)9-4-6-10(7-5-9)15-16-18-19-17-15/h4-7,11-12H,1-3,8H2,(H,20,21)(H,16,17,18,19)/t11-,12+/m0/s1
定義日:2020-08-17
最終更新日:2021-09-03
公開日:2021-09-08
識別子（ID）:{(1S,2R)-2-[4-(1H-tetrazol-5-yl)benzene-1-carbonyl]cyclopentyl}acetic acid
VJS
VJS
表記:{(1R,2R)-2-[4-(carboxymethyl)benzene-1-carbonyl]cyclopentyl}propanedioic acid
組成式:C17 H18 O7
SMILES:C(C(C2C(C(c1ccc(cc1)CC(O)=O)=O)CCC2)C(O)=O)(O)=O
InChi:InChI=1S/C17H18O7/c18-13(19)8-9-4-6-10(7-5-9)15(20)12-3-1-2-11(12)14(16(21)22)17(23)24/h4-7,11-12,14H,1-3,8H2,(H,18,19)(H,21,22)(H,23,24)/t11-,12-/m1/s1
定義日:2020-08-17
最終更新日:2021-09-03
公開日:2021-09-08
識別子（ID）:{(1R,2R)-2-[4-(carboxymethyl)benzene-1-carbonyl]cyclopentyl}propanedioic acid
YGY
YGY
表記:Cryptophycin 52
組成式:C36 H45 Cl N2 O8
SMILES:COc1ccc(cc1Cl)CC1NC(=O)C=CCC(OC(=O)C(OC(=O)C(C)(C)CNC1=O)CC(C)C)C(C)C1OC1c1ccccc1
InChi:InChI=1S/C36H45ClN2O8/c1-21(2)17-29-34(42)45-27(22(3)31-32(47-31)24-11-8-7-9-12-24)13-10-14-30(40)39-26(19-23-15-16-28(44-6)25(37)18-23)33(41)38-20-36(4,5)35(43)46-29/h7-12,14-16,18,21-22,26-27,29,31-32H,13,17,19-20H2,1-6H3,(H,38,41)(H,39,40)/b14-10-/t22-,26-,27-,29-,31+,32+/m0/s1
別名:(3S,10S,13Z,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6,6-dimethyl-3-(2-methylpropyl)-16-{(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl}-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone
定義日:2021-03-04
最終更新日:2021-09-03
公開日:2021-09-08
識別子（ID）:(3S,10S,13Z,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6,6-dimethyl-3-(2-methylpropyl)-16-{(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl}-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone
G56
G56
表記:(2S)-3-phenyl-2-[2-[4-(trifluoromethyloxy)phenoxy]ethanoylamino]propanoic acid
組成式:C18 H16 F3 N O5
SMILES:OC(=O)[CH](Cc1ccccc1)NC(=O)COc2ccc(OC(F)(F)F)cc2
InChi:InChI=1S/C18H16F3NO5/c19-18(20,21)27-14-8-6-13(7-9-14)26-11-16(23)22-15(17(24)25)10-12-4-2-1-3-5-12/h1-9,15H,10-11H2,(H,22,23)(H,24,25)/t15-/m0/s1
定義日:2020-07-22
最終更新日:2021-09-03
公開日:2021-09-08
識別子（ID）:(2~{S})-3-phenyl-2-[2-[4-(trifluoromethyloxy)phenoxy]ethanoylamino]propanoic acid
GKX
GKX
表記:(2~{S})-2-(5-cyclohexylpentanoylamino)-3-phenyl-propanoic acid
組成式:C20 H29 N O3
SMILES:OC(=O)[CH](Cc1ccccc1)NC(=O)CCCCC2CCCCC2
InChi:InChI=1S/C20H29NO3/c22-19(14-8-7-11-16-9-3-1-4-10-16)21-18(20(23)24)15-17-12-5-2-6-13-17/h2,5-6,12-13,16,18H,1,3-4,7-11,14-15H2,(H,21,22)(H,23,24)/t18-/m0/s1
定義日:2020-09-04
最終更新日:2021-09-03
公開日:2021-09-08
識別子（ID）:(2~{S})-2-(5-cyclohexylpentanoylamino)-3-phenyl-propanoic acid
J06
J06
表記:[(3S,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,39S,43S)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-6,10,14,18,22,26,30,34-octaenyl] dihydrogen phosphate
組成式:C60 H107 O4 P
SMILES:CC(C)CCC[CH](C)CCC[CH](C)CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC[CH](C)CCO[P](O)(O)=O
InChi:InChI=1S/C60H107O4P/c1-49(2)25-14-26-50(3)27-15-28-51(4)29-16-30-52(5)31-17-32-53(6)33-18-34-54(7)35-19-36-55(8)37-20-38-56(9)39-21-40-57(10)41-22-42-58(11)43-23-44-59(12)45-24-46-60(13)47-48-64-65(61,62)63/h31,33,35,37,39,41,43,45,49-51,60H,14-30,32,34,36,38,40,42,44,46-48H2,1-13H3,(H2,61,62,63)/b52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-/t50-,51-,60-/m0/s1
定義日:2021-03-09
最終更新日:2021-09-03
公開日:2021-09-08
識別子（ID）:[(3~{S},6~{Z},10~{Z},14~{Z},18~{Z},22~{Z},26~{Z},30~{Z},34~{Z},39~{S},43~{S})-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-6,10,14,18,22,26,30,34-octaenyl] dihydrogen phosphate
UC8
UC8
表記:~{N}-methyl-6-[4-[[4-[2-oxidanylidene-6-(propanoylamino)-3~{H}-benzimidazol-1-yl]piperidin-1-yl]methyl]phenyl]-5-phenyl-pyridine-3-carboxamide
組成式:C35 H36 N6 O3
SMILES:CCC(=O)Nc1ccc2NC(=O)N(C3CCN(CC3)Cc4ccc(cc4)c5ncc(cc5c6ccccc6)C(=O)NC)c2c1
InChi:InChI=1S/C35H36N6O3/c1-3-32(42)38-27-13-14-30-31(20-27)41(35(44)39-30)28-15-17-40(18-16-28)22-23-9-11-25(12-10-23)33-29(24-7-5-4-6-8-24)19-26(21-37-33)34(43)36-2/h4-14,19-21,28H,3,15-18,22H2,1-2H3,(H,36,43)(H,38,42)(H,39,44)
定義日:2021-02-10
最終更新日:2021-09-03
公開日:2021-09-08
識別子（ID）:~{N}-methyl-6-[4-[[4-[2-oxidanylidene-6-(propanoylamino)-3~{H}-benzimidazol-1-yl]piperidin-1-yl]methyl]phenyl]-5-phenyl-pyridine-3-carboxamide
UCE
UCE
表記:~{N}-[3-[1-[[4-[5-(hydroxymethyl)-3-phenyl-pyridin-2-yl]phenyl]methyl]piperidin-4-yl]-2-oxidanylidene-1~{H}-benzimidazol-5-yl]propanamide
組成式:C34 H35 N5 O3
SMILES:CCC(=O)Nc1ccc2NC(=O)N(C3CCN(CC3)Cc4ccc(cc4)c5ncc(CO)cc5c6ccccc6)c2c1
InChi:InChI=1S/C34H35N5O3/c1-2-32(41)36-27-12-13-30-31(19-27)39(34(42)37-30)28-14-16-38(17-15-28)21-23-8-10-26(11-9-23)33-29(18-24(22-40)20-35-33)25-6-4-3-5-7-25/h3-13,18-20,28,40H,2,14-17,21-22H2,1H3,(H,36,41)(H,37,42)
定義日:2021-02-10
最終更新日:2021-09-03
公開日:2021-09-08
識別子（ID）:~{N}-[3-[1-[[4-[5-(hydroxymethyl)-3-phenyl-pyridin-2-yl]phenyl]methyl]piperidin-4-yl]-2-oxidanylidene-1~{H}-benzimidazol-5-yl]propanamide
0GW
0GW
表記:5-(1-ethoxyisoquinolin-3-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one
組成式:C13 H12 N4 O2
SMILES:CCOc1nc(cc2ccccc12)C=1NC(=O)NN=1
InChi:InChI=1S/C13H12N4O2/c1-2-19-12-9-6-4-3-5-8(9)7-10(14-12)11-15-13(18)17-16-11/h3-7H,2H2,1H3,(H2,15,16,17,18)
定義日:2021-06-08
最終更新日:2021-09-03
公開日:2021-09-08
識別子（ID）:5-(1-ethoxyisoquinolin-3-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one
0MI
0MI
表記:1-[(2~{R},4~{S},5~{R})-5-[[(azanylidene-$l^{4}-azanylidene)amino]methyl]-4-oxidanyl-oxolan-2-yl]-5-methyl-pyrimidine-2,4-dione
組成式:C10 H14 N5 O4
SMILES:CC1=CN([CH]2C[CH](O)[CH](CN=[N]=N)O2)C(=O)NC1=O
InChi:InChI=1S/C10H14N5O4/c1-5-4-15(10(18)13-9(5)17)8-2-6(16)7(19-8)3-12-14-11/h4,6-8,11,16H,2-3H2,1H3,(H,13,17,18)/t6-,7+,8+/m0/s1
定義日:2021-06-14
最終更新日:2021-09-03
公開日:2021-09-08
識別子（ID）:1-[(2~{R},4~{S},5~{R})-5-[[(azanylidene-$l^{4}-azanylidene)amino]methyl]-4-oxidanyl-oxolan-2-yl]-5-methyl-pyrimidine-2,4-dione
JWX
JWX
表記:(1R)-N-[(1H-indol-3-yl)methyl]-N-methyl-1-(naphthalen-1-yl)ethan-1-amine
組成式:C22 H22 N2
SMILES:CC(c1cccc2ccccc21)N(C)Cc1c[NH]c2ccccc21
InChi:InChI=1S/C22H22N2/c1-16(19-12-7-9-17-8-3-4-10-20(17)19)24(2)15-18-14-23-22-13-6-5-11-21(18)22/h3-14,16,23H,15H2,1-2H3/t16-/m1/s1
定義日:2021-08-30
最終更新日:2021-09-03
公開日:2021-09-08
識別子（ID）:(1R)-N-[(1H-indol-3-yl)methyl]-N-methyl-1-(naphthalen-1-yl)ethan-1-amine
L84
L84
表記:(1S,2R,4S,5S,6S)-5,6-bis(4-hydroxyphenyl)-N-{4-[3-(piperidin-1-yl)propoxy]phenyl}-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]heptane-2-sulfonamide
組成式:C34 H37 F3 N2 O6 S
SMILES:O=S(=O)(C1CC2OC1C(=C2c1ccc(O)cc1)c1ccc(O)cc1)N(CC(F)(F)F)c1ccc(OCCCN2CCCCC2)cc1
InChi:InChI=1S/C34H37F3N2O6S/c35-34(36,37)22-39(25-9-15-28(16-10-25)44-20-4-19-38-17-2-1-3-18-38)46(42,43)30-21-29-31(23-5-11-26(40)12-6-23)32(33(30)45-29)24-7-13-27(41)14-8-24/h5-16,29-30,33,40-41H,1-4,17-22H2/t29-,30+,33+/m0/s1
定義日:2019-02-11
最終更新日:2021-09-03
公開日:2021-09-08
識別子（ID）:(1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-N-{4-[3-(piperidin-1-yl)propoxy]phenyl}-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
4YI
4YI
表記:2-chloranyl-~{N}-[2-methoxy-4-[(~{E})-pyridin-2-yldiazenyl]phenyl]benzamide
組成式:C19 H15 Cl N4 O2
SMILES:COc1cc(ccc1NC(=O)c2ccccc2Cl)N=Nc3ccccn3
InChi:InChI=1S/C19H15ClN4O2/c1-26-17-12-13(23-24-18-8-4-5-11-21-18)9-10-16(17)22-19(25)14-6-2-3-7-15(14)20/h2-12H,1H3,(H,22,25)/b24-23+
定義日:2021-07-07
最終更新日:2021-09-03
公開日:2021-09-08
識別子（ID）:2-chloranyl-~{N}-[2-methoxy-4-[(~{E})-pyridin-2-yldiazenyl]phenyl]benzamide
5ZF
5ZF
表記:N-([1,1'-biphenyl]-4-yl)-2-chloro-N-[(1R)-2-oxo-2-{[(1S)-1-phenylethyl]amino}-1-(pyridin-3-yl)ethyl]acetamide
組成式:C29 H26 Cl N3 O2
SMILES:CC(NC(=O)C(N(C(=O)CCl)c1ccc(cc1)c1ccccc1)c1cccnc1)c1ccccc1
InChi:InChI=1S/C29H26ClN3O2/c1-21(22-9-4-2-5-10-22)32-29(35)28(25-13-8-18-31-20-25)33(27(34)19-30)26-16-14-24(15-17-26)23-11-6-3-7-12-23/h2-18,20-21,28H,19H2,1H3,(H,32,35)/t21-,28+/m0/s1
定義日:2021-07-29
最終更新日:2021-09-03
公開日:2021-09-08
識別子（ID）:N-([1,1'-biphenyl]-4-yl)-2-chloro-N-[(1R)-2-oxo-2-{[(1S)-1-phenylethyl]amino}-1-(pyridin-3-yl)ethyl]acetamide
60I
60I
表記:[4-[[3-(2,2-dimethylpropyl)-1~{H}-benzimidazol-2-yl]methyl]piperazin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
組成式:C24 H34 N6 O
SMILES:O=C(c1c(C)n(C)nc1C)N1CCN(Cc2nc3ccccc3n2CC(C)(C)C)CC1
InChi:InChI=1S/C24H34N6O/c1-17-22(18(2)27(6)26-17)23(31)29-13-11-28(12-14-29)15-21-25-19-9-7-8-10-20(19)30(21)16-24(3,4)5/h7-10H,11-16H2,1-6H3
定義日:2021-07-30
最終更新日:2021-09-03
公開日:2021-09-08
識別子（ID）:(4-{[1-(2,2-dimethylpropyl)-1H-benzimidazol-2-yl]methyl}piperazin-1-yl)(1,3,5-trimethyl-1H-pyrazol-4-yl)methanone
77I
77I
表記:(1S,2R,4S,5R,6S)-5-(4-hydroxyphenyl)-N-(4-methoxyphenyl)-6-{4-[3-(piperidin-1-yl)propoxy]phenyl}-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]heptane-2-sulfonamide
組成式:C35 H39 F3 N2 O6 S
SMILES:O=S(=O)(C1CC2OC1C(=C2c1ccc(O)cc1)c1ccc(OCCCN2CCCCC2)cc1)N(CC(F)(F)F)c1ccc(OC)cc1
InChi:InChI=1S/C35H39F3N2O6S/c1-44-28-16-10-26(11-17-28)40(23-35(36,37)38)47(42,43)31-22-30-32(24-6-12-27(41)13-7-24)33(34(31)46-30)25-8-14-29(15-9-25)45-21-5-20-39-18-3-2-4-19-39/h6-17,30-31,34,41H,2-5,18-23H2,1H3/t30-,31+,34+/m0/s1
定義日:2021-08-11
最終更新日:2021-09-03
公開日:2021-09-08
識別子（ID）:(1S,2R,4S)-5-(4-hydroxyphenyl)-N-(4-methoxyphenyl)-6-{4-[3-(piperidin-1-yl)propoxy]phenyl}-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
7I0
7I0
表記:(2E)-3-{4-[(1E)-2-(2-chloro-4-fluorophenyl)-1-(2H-indazol-5-yl)but-1-en-1-yl]phenyl}prop-2-enoic acid
組成式:C26 H20 Cl F N2 O2
SMILES:O=C(O)/C=C/c1ccc(cc1)C(/c1cc2c[NH]nc2cc1)=C(/CC)c1ccc(F)cc1Cl
InChi:InChI=1S/C26H20ClFN2O2/c1-2-21(22-10-9-20(28)14-23(22)27)26(18-8-11-24-19(13-18)15-29-30-24)17-6-3-16(4-7-17)5-12-25(31)32/h3-15H,2H2,1H3,(H,29,30)(H,31,32)/b12-5+,26-21+
定義日:2021-08-11
最終更新日:2021-09-03
公開日:2021-09-08
識別子（ID）:(2E)-3-{4-[(1E)-2-(2-chloro-4-fluorophenyl)-1-(2H-indazol-5-yl)but-1-en-1-yl]phenyl}prop-2-enoic acid
7I5
7I5
表記:(2E)-3-(4-{[(1S,2R,4S,5S,6S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]heptane-2-sulfonyl](2,2,2-trifluoroethyl)amino}phenyl)prop-2-enoic acid
組成式:C29 H24 F3 N O7 S
SMILES:O=S(=O)(C1CC2OC1C(=C2c1ccc(O)cc1)c1ccc(O)cc1)N(CC(F)(F)F)c1ccc(/C=C/C(=O)O)cc1
InChi:InChI=1S/C29H24F3NO7S/c30-29(31,32)16-33(20-8-1-17(2-9-20)3-14-25(36)37)41(38,39)24-15-23-26(18-4-10-21(34)11-5-18)27(28(24)40-23)19-6-12-22(35)13-7-19/h1-14,23-24,28,34-35H,15-16H2,(H,36,37)/b14-3+/t23-,24+,28+/m0/s1
定義日:2021-08-11
最終更新日:2021-09-03
公開日:2021-09-08
識別子（ID）:(2E)-3-(4-{[(1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonyl](2,2,2-trifluoroethyl)amino}phenyl)prop-2-enoic acid
7I9
7I9
表記:(1R,2S,4R,5R,6R)-5-(4-hydroxyphenyl)-N-(4-methoxyphenyl)-6-(4-propoxyphenyl)-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]heptane-2-sulfonamide
組成式:C36 H41 F3 N2 O6 S
SMILES:O=S(=O)(C1CC2OC1C(=C2c1ccc(O)cc1)c1ccc(OCCCCN2CCCCC2)cc1)N(CC(F)(F)F)c1ccc(OC)cc1
InChi:InChI=1S/C36H41F3N2O6S/c1-45-29-17-11-27(12-18-29)41(24-36(37,38)39)48(43,44)32-23-31-33(25-7-13-28(42)14-8-25)34(35(32)47-31)26-9-15-30(16-10-26)46-22-6-5-21-40-19-3-2-4-20-40/h7-18,31-32,35,42H,2-6,19-24H2,1H3/t31-,32+,35+/m1/s1
定義日:2021-08-11
最終更新日:2021-09-03
公開日:2021-09-08
識別子（ID）:(1R,2S,4R)-5-(4-hydroxyphenyl)-N-(4-methoxyphenyl)-6-{4-[4-(piperidin-1-yl)butoxy]phenyl}-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide

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件を2024-07-10に公開中

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