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UYM
UYM
表記:(3S,6S)-3,6-bis[(1H-indol-3-yl)methyl]piperazine-2,5-dione
組成式:C22 H20 N4 O2
SMILES:n4cc(CC3C(NC(Cc2c1c(cccc1)nc2)C(=O)N3)=O)c5c4cccc5
InChi:InChI=1S/C22H20N4O2/c27-21-19(9-13-11-23-17-7-3-1-5-15(13)17)25-22(28)20(26-21)10-14-12-24-18-8-4-2-6-16(14)18/h1-8,11-12,19-20,23-24H,9-10H2,(H,25,28)(H,26,27)/t19-,20-/m0/s1
定義日:2020-06-05
最終更新日:2021-06-04
公開日:2021-06-09
識別子（ID）:(3S,6S)-3,6-bis[(1H-indol-3-yl)methyl]piperazine-2,5-dione
ZQM
ZQM
表記:N-{2-[(propan-2-yl)sulfanyl]phenyl}urea
組成式:C10 H14 N2 O S
SMILES:CC(C)Sc1ccccc1NC(N)=O
InChi:InChI=1S/C10H14N2OS/c1-7(2)14-9-6-4-3-5-8(9)12-10(11)13/h3-7H,1-2H3,(H3,11,12,13)
定義日:2021-05-19
最終更新日:2021-06-04
公開日:2021-06-09
識別子（ID）:N-{2-[(propan-2-yl)sulfanyl]phenyl}urea
V0A
V0A
表記:(3E)-3-{(2E,4E,6R)-1-hydroxy-4-methyl-6-[(1R,3R,4S,5R)-1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]hepta-2,4-dien-1-ylidene}-2H-pyrrole-2,4(3H)-dione
組成式:C22 H27 N O5
SMILES:C2(C)C1CC=C(C(O1)(C)OC2C(C)[C@H]=C(C)[C@H]=[C@H]/C(O)=C3/C(C=NC3=O)=O)C
InChi:InChI=1S/C22H27NO5/c1-12(6-8-16(24)19-17(25)11-23-21(19)26)10-13(2)20-15(4)18-9-7-14(3)22(5,27-18)28-20/h6-8,10-11,13,15,18,20,24H,9H2,1-5H3/b8-6+,12-10+,19-16+/t13-,15+,18-,20-,22-/m1/s1
別名:Tirandamycin C
定義日:2020-06-09
最終更新日:2021-06-04
公開日:2021-06-09
識別子（ID）:(3E)-3-{(2E,4E,6R)-1-hydroxy-4-methyl-6-[(1R,3R,4S,5R)-1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]hepta-2,4-dien-1-ylidene}-2H-pyrrole-2,4(3H)-dione
S5K
S5K
表記:[(1R)-2-(1-benzofuran-3-yl)-1-{[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]formamido}ethyl]boronic acid
組成式:C17 H20 B N O5
SMILES:OB(O)[CH](Cc1coc2ccccc12)NC(=O)[CH]3C[CH]4CC[CH]3O4
InChi:InChI=1S/C17H20BNO5/c20-17(13-8-11-5-6-15(13)24-11)19-16(18(21)22)7-10-9-23-14-4-2-1-3-12(10)14/h1-4,9,11,13,15-16,21-22H,5-8H2,(H,19,20)/t11-,13-,15+,16+/m1/s1
別名:[(1~{R})-2-(1-benzofuran-3-yl)-1-[[(1~{S},2~{R},4~{R})-7-oxabicyclo[2.2.1]heptan-2-yl]carbonylamino]ethyl]boronic acid
定義日:2020-11-08
最終更新日:2021-06-04
公開日:2021-06-09
識別子（ID）:[(1~{R})-2-(1-benzofuran-3-yl)-1-[[(1~{S},2~{R},4~{R})-7-oxabicyclo[2.2.1]heptan-2-yl]carbonylamino]ethyl]boronic acid
V0Q
V0Q
表記:[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]methanol
組成式:C13 H20 N2 O3 S
SMILES:CCN1CCN(CC1)[S](=O)(=O)c2ccc(CO)cc2
InChi:InChI=1S/C13H20N2O3S/c1-2-14-7-9-15(10-8-14)19(17,18)13-5-3-12(11-16)4-6-13/h3-6,16H,2,7-11H2,1H3
定義日:2021-04-01
最終更新日:2021-06-04
公開日:2021-06-09
識別子（ID）:[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]methanol
V0T
V0T
表記:1-[4-(hydroxymethyl)phenyl]sulfonylpiperidin-4-ol
組成式:C12 H17 N O4 S
SMILES:OCc1ccc(cc1)[S](=O)(=O)N2CCC(O)CC2
InChi:InChI=1S/C12H17NO4S/c14-9-10-1-3-12(4-2-10)18(16,17)13-7-5-11(15)6-8-13/h1-4,11,14-15H,5-9H2
定義日:2021-04-01
最終更新日:2021-06-04
公開日:2021-06-09
識別子（ID）:1-[4-(hydroxymethyl)phenyl]sulfonylpiperidin-4-ol
V0W
V0W
表記:1-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
組成式:C13 H20 N2 O2 S
SMILES:CN1CCCN(CC1)[S](=O)(=O)c2ccc(C)cc2
InChi:InChI=1S/C13H20N2O2S/c1-12-4-6-13(7-5-12)18(16,17)15-9-3-8-14(2)10-11-15/h4-7H,3,8-11H2,1-2H3
定義日:2021-04-01
最終更新日:2021-06-04
公開日:2021-06-09
識別子（ID）:1-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
V1H
V1H
表記:3-methoxy-1-(4-methylphenyl)sulfonyl-azetidine
組成式:C11 H15 N O3 S
SMILES:COC1CN(C1)[S](=O)(=O)c2ccc(C)cc2
InChi:InChI=1S/C11H15NO3S/c1-9-3-5-11(6-4-9)16(13,14)12-7-10(8-12)15-2/h3-6,10H,7-8H2,1-2H3
定義日:2021-04-06
最終更新日:2021-06-04
公開日:2021-06-09
識別子（ID）:3-methoxy-1-(4-methylphenyl)sulfonyl-azetidine
V1K
V1K
表記:2-chloranyl-6-methoxy-1-(4-methylphenyl)sulfonyl-benzimidazole
組成式:C15 H13 Cl N2 O3 S
SMILES:COc1ccc2nc(Cl)n(c2c1)[S](=O)(=O)c3ccc(C)cc3
InChi:InChI=1S/C15H13ClN2O3S/c1-10-3-6-12(7-4-10)22(19,20)18-14-9-11(21-2)5-8-13(14)17-15(18)16/h3-9H,1-2H3
定義日:2021-04-06
最終更新日:2021-06-04
公開日:2021-06-09
識別子（ID）:2-chloranyl-6-methoxy-1-(4-methylphenyl)sulfonyl-benzimidazole
V1Q
V1Q
表記:4-methyl-~{N}-(1-methylpyrazol-3-yl)benzenesulfonamide
組成式:C11 H13 N3 O2 S
SMILES:Cn1ccc(N[S](=O)(=O)c2ccc(C)cc2)n1
InChi:InChI=1S/C11H13N3O2S/c1-9-3-5-10(6-4-9)17(15,16)13-11-7-8-14(2)12-11/h3-8H,1-2H3,(H,12,13)
定義日:2021-04-06
最終更新日:2021-06-04
公開日:2021-06-09
識別子（ID）:4-methyl-~{N}-(1-methylpyrazol-3-yl)benzenesulfonamide
TG8
TG8
表記:[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-2-[[oxidanyl(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] 2-(methylamino)benzoate
組成式:C18 H22 N6 O11 P2
SMILES:CNc1ccccc1C(=O)O[CH]2[CH](O)[CH](O[CH]2CO[P](O)(=O)O[P](O)(O)=O)n3cnc4c(N)ncnc34
InChi:InChI=1S/C18H22N6O11P2/c1-20-10-5-3-2-4-9(10)18(26)34-14-11(6-32-37(30,31)35-36(27,28)29)33-17(13(14)25)24-8-23-12-15(19)21-7-22-16(12)24/h2-5,7-8,11,13-14,17,20,25H,6H2,1H3,(H,30,31)(H2,19,21,22)(H2,27,28,29)/t11-,13-,14-,17-/m1/s1
定義日:2020-12-22
最終更新日:2021-06-04
公開日:2021-06-09
識別子（ID）:[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-2-[[oxidanyl(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] 2-(methylamino)benzoate
Q5Q
Q5Q
表記:3,6-dibromo-1-(hydroxymethyl)carbazole
組成式:C13 H9 Br2 N O
SMILES:Cc1ccc2[nH]c3c(O)cc(Br)c(Br)c3c2c1
InChi:InChI=1S/C13H9Br2NO/c1-6-2-3-9-7(4-6)11-12(15)8(14)5-10(17)13(11)16-9/h2-5,16-17H,1H3
別名:3,4-bis(bromanyl)-6-methyl-9~{H}-carbazol-1-ol
定義日:2020-05-18
最終更新日:2021-06-04
公開日:2021-06-09
識別子（ID）:3,4-bis(bromanyl)-6-methyl-9~{H}-carbazol-1-ol
QBZ
QBZ
表記:(2~{S},3~{S})-3-[bis(oxidanylidene)-$l^{5}-sulfanyl]-3-methyl-2-[(~{E})-3-oxidanylidenepropylideneamino]-4-(1,2,3-triaz ol-1-yl)butanoic acid
組成式:C10 H13 N4 O6 S
SMILES:C[C](Cn1ccnn1)([CH](N=CCC(O)=O)C(O)=O)[S-](=O)=O
InChi:InChI=1S/C10H13N4O6S/c1-10(21(19)20,6-14-5-4-12-13-14)8(9(17)18)11-3-2-7(15)16/h3-5,8H,2,6H2,1H3,(H,15,16)(H,17,18)/q-1/b11-3+/t8-,10-/m0/s1
別名:Tazobactam imine intermediate
定義日:2020-06-04
最終更新日:2021-06-04
公開日:2021-06-09
識別子（ID）:(2~{S},3~{S})-3-methyl-2-[(~{E})-(3-oxidanyl-3-oxidanylidene-propylidene)amino]-3-sulfinato-4-(1,2,3-triazol-1-yl)butanoic acid
G6U
G6U
表記:~{N}-[(~{E})-3-[3,5-bis(trifluoromethyl)phenyl]sulfinylprop-2-enyl]-3-methyl-butan-1-amine
組成式:C16 H19 F6 N O S
SMILES:CC(C)CCNCC=C[S](=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
InChi:InChI=1S/C16H19F6NOS/c1-11(2)4-6-23-5-3-7-25(24)14-9-12(15(17,18)19)8-13(10-14)16(20,21)22/h3,7-11,23H,4-6H2,1-2H3/b7-3+/t25-/m0/s1
定義日:2020-08-03
最終更新日:2021-06-04
公開日:2021-06-09
識別子（ID）:~{N}-[(~{E})-3-[3,5-bis(trifluoromethyl)phenyl]sulfinylprop-2-enyl]-3-methyl-butan-1-amine
GEC
GEC
表記:4-[(3S,3aR,6S,6aR)-6-(3-methoxy-4-oxidanyl-phenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxy-phenol
組成式:C20 H22 O6
SMILES:COc1cc(ccc1O)[CH]2OC[CH]3[CH]2CO[CH]3c4ccc(O)c(OC)c4
InChi:InChI=1S/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2H3/t13-,14-,19+,20+/m0/s1
別名:(+)-pinoresinol
定義日:2020-08-22
最終更新日:2021-06-04
公開日:2021-06-09
識別子（ID）:4-[(3~{S},3~{a}~{R},6~{S},6~{a}~{R})-6-(3-methoxy-4-oxidanyl-phenyl)-1,3,3~{a},4,6,6~{a}-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxy-phenol
GEF
GEF
表記:4-[(3R,3aS,6R,6aS)-6-(3-methoxy-4-oxidanyl-phenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxy-phenol
組成式:C20 H22 O6
SMILES:COc1cc(ccc1O)[CH]2OC[CH]3[CH]2CO[CH]3c4ccc(O)c(OC)c4
InChi:InChI=1S/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2H3/t13-,14-,19+,20+/m1/s1
別名:(-)-pinoresinol
定義日:2020-08-22
最終更新日:2021-06-04
公開日:2021-06-09
識別子（ID）:4-[(3~{R},3~{a}~{S},6~{R},6~{a}~{S})-6-(3-methoxy-4-oxidanyl-phenyl)-1,3,3~{a},4,6,6~{a}-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxy-phenol
GFR
GFR
表記:4-[[(3S,4S,5R)-4-(hydroxymethyl)-5-(3-methoxy-4-oxidanyl-phenyl)oxolan-3-yl]methyl]-2-methoxy-phenol
組成式:C20 H24 O6
SMILES:COc1cc(C[CH]2CO[CH]([CH]2CO)c3ccc(O)c(OC)c3)ccc1O
InChi:InChI=1S/C20H24O6/c1-24-18-8-12(3-5-16(18)22)7-14-11-26-20(15(14)10-21)13-4-6-17(23)19(9-13)25-2/h3-6,8-9,14-15,20-23H,7,10-11H2,1-2H3/t14-,15-,20+/m1/s1
別名:(-)-Lariciresinol
定義日:2020-08-27
最終更新日:2021-06-04
公開日:2021-06-09
識別子（ID）:4-[[(3~{S},4~{S},5~{R})-4-(hydroxymethyl)-5-(3-methoxy-4-oxidanyl-phenyl)oxolan-3-yl]methyl]-2-methoxy-phenol
GFU
GFU
表記:4-[[(3R,4R,5S)-4-(hydroxymethyl)-5-(3-methoxy-4-oxidanyl-phenyl)oxolan-3-yl]methyl]-2-methoxy-phenol
組成式:C20 H24 O6
SMILES:COc1cc(C[CH]2CO[CH]([CH]2CO)c3ccc(O)c(OC)c3)ccc1O
InChi:InChI=1S/C20H24O6/c1-24-18-8-12(3-5-16(18)22)7-14-11-26-20(15(14)10-21)13-4-6-17(23)19(9-13)25-2/h3-6,8-9,14-15,20-23H,7,10-11H2,1-2H3/t14-,15-,20+/m0/s1
別名:(+)-Lariciresinol
定義日:2020-08-27
最終更新日:2021-06-04
公開日:2021-06-09
識別子（ID）:4-[[(3~{R},4~{R},5~{S})-4-(hydroxymethyl)-5-(3-methoxy-4-oxidanyl-phenyl)oxolan-3-yl]methyl]-2-methoxy-phenol
GNU
GNU
表記:(2S,3S)-2,3-bis[(3-methoxy-4-oxidanyl-phenyl)methyl]butane-1,4-diol
組成式:C20 H26 O6
SMILES:COc1cc(C[CH](CO)[CH](CO)Cc2ccc(O)c(OC)c2)ccc1O
InChi:InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m1/s1
別名:(+)-secoisolariciresinol
定義日:2020-09-04
最終更新日:2021-06-04
公開日:2021-06-09
識別子（ID）:(2~{S},3~{S})-2,3-bis[(3-methoxy-4-oxidanyl-phenyl)methyl]butane-1,4-diol
GO6
GO6
表記:(2R,3R)-2,3-bis[(3-methoxy-4-oxidanyl-phenyl)methyl]butane-1,4-diol
組成式:C20 H26 O6
SMILES:COc1cc(C[CH](CO)[CH](CO)Cc2ccc(O)c(OC)c2)ccc1O
InChi:InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1
別名:(-)-secoisolariciresinol
定義日:2020-09-04
最終更新日:2021-06-04
公開日:2021-06-09
識別子（ID）:(2~{R},3~{R})-2,3-bis[(3-methoxy-4-oxidanyl-phenyl)methyl]butane-1,4-diol
8Y9
8Y9
表記:[(2~{R},3~{S},5~{R})-5-[(5~{S})-5-carbamimidamido-2,4-bis(oxidanylidene)imidazolidin-1-yl]-3-oxidanyl-oxolan-2-yl]methy l dihydrogen phosphate
組成式:C9 H16 N5 O8 P
SMILES:NC(=N)N[CH]1N([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)NC1=O
InChi:InChI=1S/C9H16N5O8P/c10-8(11)12-6-7(16)13-9(17)14(6)5-1-3(15)4(22-5)2-21-23(18,19)20/h3-6,15H,1-2H2,(H4,10,11,12)(H,13,16,17)(H2,18,19,20)/t3-,4+,5+,6-/m0/s1
別名:(S)-Gh
定義日:2017-11-07
最終更新日:2021-06-04
公開日:2021-06-09
識別子（ID）:[(2~{R},3~{S},5~{R})-5-[(5~{S})-5-carbamimidamido-2,4-bis(oxidanylidene)imidazolidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
06M
06M
表記:6-(but-3-en-1-yl)-4-[6-{1-[(R)-S-methanesulfonimidoyl]cyclopropyl}-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one
組成式:C26 H25 N7 O2 S
SMILES:CS(=N)(=O)C1(CC1)c1cc(nc(n1)c1ccnc2[NH]ccc21)C1=CN(CCC=C)C(=O)c2[NH]ccc12
InChi:InChI=1S/C26H25N7O2S/c1-3-4-13-33-15-19(16-5-10-28-22(16)25(33)34)20-14-21(26(8-9-26)36(2,27)35)32-24(31-20)18-7-12-30-23-17(18)6-11-29-23/h3,5-7,10-12,14-15,27-28H,1,4,8-9,13H2,2H3,(H,29,30)/t36-/m1/s1
定義日:2021-06-03
最終更新日:2021-06-04
公開日:2021-06-09
識別子（ID）:6-(but-3-en-1-yl)-4-[6-{1-[(R)-S-methanesulfonimidoyl]cyclopropyl}-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one
HJ9
HJ9
表記:[4-[5-[5-(dimethylcarbamoyl)pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methanoyl-5-methoxy-phenyl]boronic acid
組成式:C23 H21 B N4 O5
SMILES:COc1cc(B(O)O)c(C=O)cc1c2c[nH]c3ncc(cc23)c4cncc(c4)C(=O)N(C)C
InChi:InChI=1S/C23H21BN4O5/c1-28(2)23(30)15-4-13(8-25-9-15)14-5-18-19(11-27-22(18)26-10-14)17-6-16(12-29)20(24(31)32)7-21(17)33-3/h4-12,31-32H,1-3H3,(H,26,27)
定義日:2021-01-13
最終更新日:2021-06-04
公開日:2021-06-09
識別子（ID）:[4-[5-[5-(dimethylcarbamoyl)pyridin-3-yl]-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]-2-methanoyl-5-methoxy-phenyl]boronic acid
FVC
FVC
表記:[4-[5-[5-(dimethylcarbamoyl)pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-phenyl]boronic acid
組成式:C22 H21 B N4 O3
SMILES:CN(C)C(=O)c1cncc(c1)c2cnc3[nH]cc(c4ccc(B(O)O)c(C)c4)c3c2
InChi:InChI=1S/C22H21BN4O3/c1-13-6-14(4-5-20(13)23(29)30)19-12-26-21-18(19)8-16(11-25-21)15-7-17(10-24-9-15)22(28)27(2)3/h4-12,29-30H,1-3H3,(H,25,26)
定義日:2020-06-18
最終更新日:2021-06-04
公開日:2021-06-09
識別子（ID）:[4-[5-[5-(dimethylcarbamoyl)pyridin-3-yl]-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-phenyl]boronic acid
FXR
FXR
表記:6-azanyl-11-methyl-2-oxidanylidene-N-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.0^3,8]tetradeca-3(8),4,6,9,11,13-hexaene-5-carboxamide
組成式:C19 H16 N6 O2
SMILES:CC1=CC=CN2C(=O)c3cc(c(N)nc3N=C12)C(=O)NCc4cccnc4
InChi:InChI=1S/C19H16N6O2/c1-11-4-3-7-25-17(11)24-16-14(19(25)27)8-13(15(20)23-16)18(26)22-10-12-5-2-6-21-9-12/h2-9H,10H2,1H3,(H2,20,23)(H,22,26)
定義日:2020-07-05
最終更新日:2021-06-04
公開日:2021-06-09
識別子（ID）:6-azanyl-11-methyl-2-oxidanylidene-~{N}-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.0^{3,8}]tetradeca-3(8),4,6,9,11,13-hexaene-5-carboxamide

223790

件を2024-08-14に公開中

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