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R91
R91
表記:1-[4-(difluoromethoxy)-3-{[(3R)-oxolan-3-yl]oxy}phenyl]-3-methylbutan-1-one
組成式:C16 H20 F2 O4
SMILES:FC(F)Oc2c(OC1CCOC1)cc(cc2)C(=O)CC(C)C
InChi:InChI=1S/C16H20F2O4/c1-10(2)7-13(19)11-3-4-14(22-16(17)18)15(8-11)21-12-5-6-20-9-12/h3-4,8,10,12,16H,5-7,9H2,1-2H3/t12-/m1/s1
定義日:2017-07-19
最終更新日:2018-07-13
公開日:2018-07-18
識別子（ID）:1-[4-(difluoromethoxy)-3-{[(3R)-oxolan-3-yl]oxy}phenyl]-3-methylbutan-1-one
HH4
HH4
表記:4-(4-tert-butylphenyl)-4-oxobutanoic acid
組成式:C14 H18 O3
SMILES:c1(ccc(C(CCC(O)=O)=O)cc1)C(C)(C)C
InChi:InChI=1S/C14H18O3/c1-14(2,3)11-6-4-10(5-7-11)12(15)8-9-13(16)17/h4-7H,8-9H2,1-3H3,(H,16,17)
定義日:2018-07-02
最終更新日:2018-07-13
公開日:2018-07-18
識別子（ID）:4-(4-tert-butylphenyl)-4-oxobutanoic acid
9N9
9N9
表記:(E,2S)-2-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-[(3R,5R)-4-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]oct-6-en-4-yn-3-one
組成式:C27 H36 O3
SMILES:C2(C1CCC(C(C(=O)C#C[C@H]=CC)C)C1(CCC2)C)=C/C=C3CC(/C(C(C3)O)=C)O
InChi:InChI=1S/C27H36O3/c1-5-6-7-10-24(28)18(2)22-13-14-23-21(9-8-15-27(22,23)4)12-11-20-16-25(29)19(3)26(30)17-20/h5-6,11-12,18,22-23,25-26,29-30H,3,8-9,13-17H2,1-2,4H3/b6-5+,21-12+/t18-,22+,23-,25+,26+,27+/m0/s1
定義日:2018-06-05
最終更新日:2018-07-13
公開日:2018-07-18
識別子（ID）:(2S,6E)-2-[(1R,3R,7E,17beta)-1,3-dihydroxy-2-methylidene-9,10-secoestra-5,7-dien-17-yl]oct-6-en-4-yn-3-one
9R9
9R9
表記:1-(6-chloro-1H-indazol-4-yl)cyclohexan-1-ol
組成式:C13 H15 Cl N2 O
SMILES:C1C(CCCC1)(c3c2cnnc2cc(Cl)c3)O
InChi:InChI=1S/C13H15ClN2O/c14-9-6-11(10-8-15-16-12(10)7-9)13(17)4-2-1-3-5-13/h6-8,17H,1-5H2,(H,15,16)
定義日:2018-06-27
最終更新日:2018-07-13
公開日:2018-07-18
識別子（ID）:1-(6-chloro-1H-indazol-4-yl)cyclohexan-1-ol
A5J
A5J
表記:(1R)-1-[6-amino-5-(dihydroxyamino)-2-hydroxypyridin-3-yl]-1,4-anhydro-2-deoxy-5-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-D-erythro-pentitol
組成式:C10 H18 N3 O15 P3
SMILES:N(c1c(nc(c(c1)C2CC(O)C(O2)COP(=O)(O)OP(O)(=O)OP(=O)(O)O)O)N)(O)O
InChi:InChI=1S/C10H18N3O15P3/c11-9-5(13(16)17)1-4(10(15)12-9)7-2-6(14)8(26-7)3-25-30(21,22)28-31(23,24)27-29(18,19)20/h1,6-8,14,16-17H,2-3H2,(H,21,22)(H,23,24)(H3,11,12,15)(H2,18,19,20)/t6-,7+,8+/m0/s1
定義日:2017-07-10
最終更新日:2018-07-13
公開日:2018-07-18
識別子（ID）:(1R)-1-[6-amino-5-(dihydroxyamino)-2-hydroxypyridin-3-yl]-1,4-anhydro-2-deoxy-5-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-D-erythro-pentitol
A81
A81
表記:6,6'-(4-nitro-1H-pyrazole-3,5-diyl)bis(3-bromopyrazolo[1,5-a]pyrimidin-2(1H)-one)
組成式:C15 H7 Br2 N9 O4
SMILES:C2=NC1=C(C(NN1C=C2c5c([N+]([O-])=O)c(C=3C=NC=4N(C=3)NC(C=4Br)=O)nn5)=O)Br
InChi:InChI=1S/C15H7Br2N9O4/c16-7-12-18-1-5(3-24(12)22-14(7)27)9-11(26(29)30)10(21-20-9)6-2-19-13-8(17)15(28)23-25(13)4-6/h1-4H,(H,20,21)(H,22,27)(H,23,28)
定義日:2017-07-11
最終更新日:2018-07-13
公開日:2018-07-18
識別子（ID）:6,6'-(4-nitro-1H-pyrazole-3,5-diyl)bis(3-bromopyrazolo[1,5-a]pyrimidin-2(1H)-one)
9K0
9K0
表記:(6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-[(3R,5R)-4-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hept-1-en-3-one
組成式:C26 H38 O3
SMILES:O=C(C=C)CCC(C)C1CCC2C1(CCCC2=[C@H][C@H]=C3CC(C(C(C3)O)=C)O)C
InChi:InChI=1S/C26H38O3/c1-5-21(27)11-8-17(2)22-12-13-23-20(7-6-14-26(22,23)4)10-9-19-15-24(28)18(3)25(29)16-19/h5,9-10,17,22-25,28-29H,1,3,6-8,11-16H2,2,4H3/b20-10+/t17-,22-,23+,24-,25-,26-/m1/s1
定義日:2018-05-17
最終更新日:2018-07-13
公開日:2018-07-18
識別子（ID）:(6R)-6-[(1R,3R,7E,17beta)-1,3-dihydroxy-2-methylidene-9,10-secoestra-5,7-dien-17-yl]hept-1-en-3-one
9KR
9KR
表記:(E,7R)-7-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-[(3R,5R)-4-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]oct-2-en-4-one
組成式:C27 H40 O3
SMILES:O=C(C=CC)CCC(C)C1CCC2C1(CCCC2=[C@H][C@H]=C3CC(C(C(C3)O)=C)O)C
InChi:InChI=1S/C27H40O3/c1-5-7-22(28)12-9-18(2)23-13-14-24-21(8-6-15-27(23,24)4)11-10-20-16-25(29)19(3)26(30)17-20/h5,7,10-11,18,23-26,29-30H,3,6,8-9,12-17H2,1-2,4H3/b7-5+,21-11+/t18-,23-,24+,25-,26-,27-/m1/s1
定義日:2018-05-22
最終更新日:2018-07-13
公開日:2018-07-18
識別子（ID）:(2E,7R)-7-[(1R,3R,7E,17beta)-1,3-dihydroxy-2-methylidene-9,10-secoestra-5,7-dien-17-yl]oct-2-en-4-one
C9T
C9T
表記:(2~{R})-2-methyloctanoic acid
組成式:C9 H18 O2
SMILES:CCCCCC[CH](C)C(O)=O
InChi:InChI=1S/C9H18O2/c1-3-4-5-6-7-8(2)9(10)11/h8H,3-7H2,1-2H3,(H,10,11)/t8-/m1/s1
定義日:2017-11-23
最終更新日:2018-07-13
公開日:2018-07-18
識別子（ID）:(2~{R})-2-methyloctanoic acid
8O0
8O0
表記:Hapalindole A
組成式:C21 H23 Cl N2
SMILES:CC1(C)[CH]2C[CH](Cl)[C](C)(C=C)[CH]([N+]#[C-])[CH]2c3c[nH]c4cccc1c34
InChi:InChI=1S/C21H23ClN2/c1-6-21(4)16(22)10-14-18(19(21)23-5)12-11-24-15-9-7-8-13(17(12)15)20(14,2)3/h6-9,11,14,16,18-19,24H,1,10H2,2-4H3/t14-,16+,18-,19+,21-/m0/s1
定義日:2017-08-21
最終更新日:2018-07-13
公開日:2018-07-18
8P6
8P6
表記:Hapalindole U
組成式:C21 H24 N2
SMILES:CC1(C)[CH]2CC[C](C)(C=C)[CH]([N+]#[C-])[CH]2c3c[nH]c4cccc1c34
InChi:InChI=1S/C21H24N2/c1-6-21(4)11-10-15-18(19(21)22-5)13-12-23-16-9-7-8-14(17(13)16)20(15,2)3/h6-9,12,15,18-19,23H,1,10-11H2,2-4H3/t15-,18+,19+,21-/m0/s1
定義日:2017-08-23
最終更新日:2018-07-13
公開日:2018-07-18
AKJ
AKJ
表記:1-[4-(difluoromethoxy)-3-{[(3S)-oxolan-3-yl]oxy}phenyl]-3-methylbutan-1-one
組成式:C16 H20 F2 O4
SMILES:C(F)(F)Oc2c(OC1COCC1)cc(cc2)C(=O)CC(C)C
InChi:InChI=1S/C16H20F2O4/c1-10(2)7-13(19)11-3-4-14(22-16(17)18)15(8-11)21-12-5-6-20-9-12/h3-4,8,10,12,16H,5-7,9H2,1-2H3/t12-/m0/s1
定義日:2017-07-19
最終更新日:2018-07-13
公開日:2018-07-18
識別子（ID）:1-[4-(difluoromethoxy)-3-{[(3S)-oxolan-3-yl]oxy}phenyl]-3-methylbutan-1-one
EAE
EAE
表記:(1~{Z})-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one
組成式:C13 H15 N O2 S
SMILES:CCN1C(Sc2ccc(OC)cc12)=CC(C)=O
InChi:InChI=1S/C13H15NO2S/c1-4-14-11-8-10(16-3)5-6-12(11)17-13(14)7-9(2)15/h5-8H,4H2,1-3H3/b13-7-
定義日:2018-03-12
最終更新日:2018-07-13
公開日:2018-07-18
識別子（ID）:(1~{Z})-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one
EAQ
EAQ
表記:6-~{tert}-butyl-~{N}-[6-(1~{H}-pyrazol-4-yl)-1~{H}-imidazo[1,2-a]pyridin-2-yl]pyridine-3-carboxamide
組成式:C20 H21 N6 O
SMILES:CC(C)(C)c1ccc(cn1)C(=O)Nc2[nH]c3ccc(c[n]3c2)c4c[nH]nc4
InChi:InChI=1S/C20H21N6O/c1-20(2,3)16-6-4-13(8-21-16)19(27)25-17-12-26-11-14(5-7-18(26)24-17)15-9-22-23-10-15/h4-12,24H,1-3H3,(H,22,23)(H,25,27)
定義日:2018-03-12
最終更新日:2018-07-13
公開日:2018-07-18
識別子（ID）:6-~{tert}-butyl-~{N}-[6-(1~{H}-pyrazol-4-yl)-1~{H}-imidazo[1,2-a]pyridin-2-yl]pyridine-3-carboxamide
EAZ
EAZ
表記:(2~{S})-4-methyl-1-[5-(3-methyl-2~{H}-indazol-5-yl)pyridin-3-yl]oxy-pentan-2-amine
組成式:C19 H24 N4 O
SMILES:CC(C)C[CH](N)COc1cncc(c1)c2ccc3n[nH]c(C)c3c2
InChi:InChI=1S/C19H24N4O/c1-12(2)6-16(20)11-24-17-7-15(9-21-10-17)14-4-5-19-18(8-14)13(3)22-23-19/h4-5,7-10,12,16H,6,11,20H2,1-3H3,(H,22,23)/t16-/m0/s1
定義日:2018-03-12
最終更新日:2018-07-13
公開日:2018-07-18
識別子（ID）:(2~{S})-4-methyl-1-[5-(3-methyl-2~{H}-indazol-5-yl)pyridin-3-yl]oxy-pentan-2-amine
EE8
EE8
表記:~{N}-(3-chloranyl-4-ethoxy-phenyl)ethanamide
組成式:C10 H12 Cl N O2
SMILES:CCOc1ccc(NC(C)=O)cc1Cl
InChi:InChI=1S/C10H12ClNO2/c1-3-14-10-5-4-8(6-9(10)11)12-7(2)13/h4-6H,3H2,1-2H3,(H,12,13)
定義日:2018-03-15
最終更新日:2018-07-13
公開日:2018-07-18
識別子（ID）:~{N}-(3-chloranyl-4-ethoxy-phenyl)ethanamide
EEZ
EEZ
表記:~{N}-[5-chloranyl-6-[(1~{S})-1-phenylethoxy]pyridin-3-yl]-2-(4-ethylsulfonylphenyl)ethanamide
組成式:C23 H23 Cl N2 O4 S
SMILES:CC[S](=O)(=O)c1ccc(CC(=O)Nc2cnc(O[CH](C)c3ccccc3)c(Cl)c2)cc1
InChi:InChI=1S/C23H23ClN2O4S/c1-3-31(28,29)20-11-9-17(10-12-20)13-22(27)26-19-14-21(24)23(25-15-19)30-16(2)18-7-5-4-6-8-18/h4-12,14-16H,3,13H2,1-2H3,(H,26,27)/t16-/m0/s1
定義日:2018-03-16
最終更新日:2018-07-13
公開日:2018-07-18
識別子（ID）:~{N}-[5-chloranyl-6-[(1~{S})-1-phenylethoxy]pyridin-3-yl]-2-(4-ethylsulfonylphenyl)ethanamide
EF5
EF5
表記:2-(4-ethylsulfonylphenyl)-~{N}-[4-phenyl-5-(phenylcarbonyl)-1,3-thiazol-2-yl]ethanamide
組成式:C26 H22 N2 O4 S2
SMILES:CC[S](=O)(=O)c1ccc(CC(=O)Nc2sc(C(=O)c3ccccc3)c(n2)c4ccccc4)cc1
InChi:InChI=1S/C26H22N2O4S2/c1-2-34(31,32)21-15-13-18(14-16-21)17-22(29)27-26-28-23(19-9-5-3-6-10-19)25(33-26)24(30)20-11-7-4-8-12-20/h3-16H,2,17H2,1H3,(H,27,28,29)
定義日:2018-03-16
最終更新日:2018-07-13
公開日:2018-07-18
識別子（ID）:2-(4-ethylsulfonylphenyl)-~{N}-[4-phenyl-5-(phenylcarbonyl)-1,3-thiazol-2-yl]ethanamide
AYW
AYW
表記:4-methyl-6-oxidanyl-1-benzofuran-3-one
組成式:C9 H8 O3
SMILES:Cc1cc(O)cc2OCC(=O)c12
InChi:InChI=1S/C9H8O3/c1-5-2-6(10)3-8-9(5)7(11)4-12-8/h2-3,10H,4H2,1H3
定義日:2017-08-31
最終更新日:2018-07-13
公開日:2018-07-18
識別子（ID）:4-methyl-6-oxidanyl-1-benzofuran-3-one
F7E
F7E
表記:[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},6~{R})-6-methyl-3,4-bis(oxidanyl)-5-oxidanylidene-oxan-2-yl] hydrogen phosphate
組成式:C16 H23 N5 O15 P2
SMILES:C[CH]1O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4C(=O)NC(=Nc34)N)[CH](O)[CH](O)C1=O
InChi:InChI=1S/C16H23N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,8-11,14-15,23-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/t4-,5-,8-,9+,10-,11+,14-,15-/m1/s1
定義日:2018-06-06
最終更新日:2018-07-13
公開日:2018-07-18
識別子（ID）:[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},6~{R})-6-methyl-3,4-bis(oxidanyl)-5-oxidanylidene-oxan-2-yl] hydrogen phosphate
F9N
F9N
表記:3-[[6-(cyclohexylmethoxy)-7~{H}-purin-2-yl]amino]-~{N}-[3-(dimethylamino)propyl]benzenesulfonamide
組成式:C23 H33 N7 O3 S
SMILES:CN(C)CCCN[S](=O)(=O)c1cccc(Nc2nc(OCC3CCCCC3)c4[nH]cnc4n2)c1
InChi:InChI=1S/C23H33N7O3S/c1-30(2)13-7-12-26-34(31,32)19-11-6-10-18(14-19)27-23-28-21-20(24-16-25-21)22(29-23)33-15-17-8-4-3-5-9-17/h6,10-11,14,16-17,26H,3-5,7-9,12-13,15H2,1-2H3,(H2,24,25,27,28,29)
定義日:2018-06-15
最終更新日:2018-07-13
公開日:2018-07-18
識別子（ID）:3-[[6-(cyclohexylmethoxy)-7~{H}-purin-2-yl]amino]-~{N}-[3-(dimethylamino)propyl]benzenesulfonamide
FCJ
FCJ
表記:2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonomethyl)phosphoryl]oxy}phosphoryl]adenosine
組成式:C11 H18 N5 O11 P3
SMILES:c3n(C1OC(COP(=O)(O)OP(O)(CP(=O)(O)O)=O)C(C1)O)c2c(c(ncn2)N)n3
InChi:InChI=1S/C11H18N5O11P3/c12-10-9-11(14-3-13-10)16(4-15-9)8-1-6(17)7(26-8)2-25-30(23,24)27-29(21,22)5-28(18,19)20/h3-4,6-8,17H,1-2,5H2,(H,21,22)(H,23,24)(H2,12,13,14)(H2,18,19,20)/t6-,7+,8+/m0/s1
定義日:2018-03-22
最終更新日:2018-07-13
公開日:2018-07-18
識別子（ID）:2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonomethyl)phosphoryl]oxy}phosphoryl]adenosine
FYY
FYY
表記:2-aminoethyl (4-bromophenyl)phenylborinate
組成式:C14 H15 B Br N O
SMILES:B(c1ccc(Br)cc1)(c2ccccc2)OCCN
InChi:InChI=1S/C14H15BBrNO/c16-14-8-6-13(7-9-14)15(18-11-10-17)12-4-2-1-3-5-12/h1-9H,10-11,17H2
定義日:2018-04-26
最終更新日:2018-07-13
公開日:2018-07-18
識別子（ID）:2-aminoethyl (4-bromophenyl)phenylborinate
FZ4
FZ4
表記:2-aminoethyl diphenylborinate
組成式:C14 H16 B N O
SMILES:B(c1ccccc1)(c2ccccc2)OCCN
InChi:InChI=1S/C14H16BNO/c16-11-12-17-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10H,11-12,16H2
定義日:2018-04-26
最終更新日:2018-07-13
公開日:2018-07-18
識別子（ID）:2-aminoethyl diphenylborinate
FZP
FZP
表記:(4-fluorophenyl)methyl {2-[(1-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl}[3-(propanoylamino)phenyl]carbamate
組成式:C25 H24 F N7 O3
SMILES:c1(ccn(n1)C)Nc4nc(N(C(=O)OCc2ccc(F)cc2)c3cccc(c3)NC(CC)=O)ccn4
InChi:InChI=1S/C25H24FN7O3/c1-3-23(34)28-19-5-4-6-20(15-19)33(25(35)36-16-17-7-9-18(26)10-8-17)22-11-13-27-24(30-22)29-21-12-14-32(2)31-21/h4-15H,3,16H2,1-2H3,(H,28,34)(H,27,29,30,31)
定義日:2018-05-01
最終更新日:2018-07-13
公開日:2018-07-18
識別子（ID）:(4-fluorophenyl)methyl {2-[(1-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl}[3-(propanoylamino)phenyl]carbamate

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