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FTQ
FTQ
表記:bis(1-butyl-3-methyl-imidazol-3-ium-2-yl)gold
組成式:C16 H28 Au N4
SMILES:CCCCn1cc[n+](C)c1[Au]c2n(CCCC)cc[n+]2C
InChi:InChI=1S/2C8H14N2.Au/c2*1-3-4-5-10-7-6-9(2)8-10
定義日:2018-07-26
最終更新日:2019-01-25
公開日:2019-01-30
識別子（ID）:bis(1-butyl-3-methyl-imidazol-3-ium-2-yl)gold
DS8
DS8
表記:(2~{S},3~{S},4~{R},5~{S},6~{S})-2-[[(2~{S},4~{R},6~{R})-2-(hydroxymethyl)-6-oxidanyl-oxan-4-yl]methyl]-6-methyl-oxane-3,4,5-triol
組成式:C13 H24 O7
SMILES:C[CH]1O[CH](C[CH]2C[CH](O)O[CH](CO)C2)[CH](O)[CH](O)[CH]1O
InChi:InChI=1S/C13H24O7/c1-6-11(16)13(18)12(17)9(19-6)3-7-2-8(5-14)20-10(15)4-7/h6-18H,2-5H2,1H3/t6-,7+,8-,9-,10+,11+,12+,13+/m0/s1
定義日:2018-01-29
最終更新日:2019-01-25
公開日:2019-01-30
識別子（ID）:(2~{S},3~{S},4~{R},5~{S},6~{S})-2-[[(2~{S},4~{R},6~{R})-2-(hydroxymethyl)-6-oxidanyl-oxan-4-yl]methyl]-6-methyl-oxane-3,4,5-triol
DSQ
DSQ
表記:(2~{S},3~{S},4~{R},5~{S},6~{S})-2-[[(2~{R},3~{S},4~{R},6~{R})-2-(hydroxymethyl)-3,6-bis(oxidanyl)oxan-4-yl]methyl]-6-methyl-oxane-3,4,5-triol
組成式:C13 H24 O8
SMILES:C[CH]1O[CH](C[CH]2C[CH](O)O[CH](CO)[CH]2O)[CH](O)[CH](O)[CH]1O
InChi:InChI=1S/C13H24O8/c1-5-10(16)13(19)12(18)7(20-5)2-6-3-9(15)21-8(4-14)11(6)17/h5-19H,2-4H2,1H3/t5-,6+,7-,8+,9+,10+,11-,12+,13+/m0/s1
定義日:2018-01-29
最終更新日:2019-01-25
公開日:2019-01-30
識別子（ID）:(2~{S},3~{S},4~{R},5~{S},6~{S})-2-[[(2~{R},3~{S},4~{R},6~{R})-2-(hydroxymethyl)-3,6-bis(oxidanyl)oxan-4-yl]methyl]-6-methyl-oxane-3,4,5-triol
HJD
HJD
表記:N-[2-(1H-imidazol-5-yl)ethyl]-beta-alaninamide
組成式:C8 H14 N4 O
SMILES:n1c(CCNC(CCN)=O)cnc1
InChi:InChI=1S/C8H14N4O/c9-3-1-8(13)11-4-2-7-5-10-6-12-7/h5-6H,1-4,9H2,(H,10,12)(H,11,13)
定義日:2018-07-03
最終更新日:2019-01-25
公開日:2019-01-30
識別子（ID）:N-[2-(1H-imidazol-5-yl)ethyl]-beta-alaninamide
KCA
KCA
表記:methyl N-{1-[(4-fluorophenyl)methyl]-1H-indazole-3-carbonyl}-3-methyl-L-valinate
組成式:C22 H24 F N3 O3
SMILES:N(C(C(OC)=O)C(C)(C)C)C(c2nn(Cc1ccc(cc1)F)c3c2cccc3)=O
InChi:InChI=1S/C22H24FN3O3/c1-22(2,3)19(21(28)29-4)24-20(27)18-16-7-5-6-8-17(16)26(25-18)13-14-9-11-15(23)12-10-14/h5-12,19H,13H2,1-4H3,(H,24,27)/t19-/m1/s1
定義日:2018-11-19
最終更新日:2019-01-25
公開日:2019-01-30
識別子（ID）:methyl N-{1-[(4-fluorophenyl)methyl]-1H-indazole-3-carbonyl}-3-methyl-L-valinate
2KX
2KX
表記:(1R,2R)-2-[5-(3-hydroxyquinolin-2-yl)pentyl]cyclopentyl hydrogen carbonate
組成式:C20 H25 N O4
SMILES:O=C(O)OC1CCCC1CCCCCc2nc3ccccc3cc2O
InChi:InChI=1S/C20H25NO4/c22-18-13-15-8-4-5-10-16(15)21-17(18)11-3-1-2-7-14-9-6-12-19(14)25-20(23)24/h4-5,8,10,13-14,19,22H,1-3,6-7,9,11-12H2,(H,23,24)/t14-,19-/m1/s1
定義日:2013-11-22
最終更新日:2019-01-25
公開日:2019-01-30
識別子（ID）:(1R,2R)-2-[5-(3-hydroxyquinolin-2-yl)pentyl]cyclopentyl hydrogen carbonate
AQ0
AQ0
表記:2-(cis-4-azidocyclohexyl)-4H-naphtho[1,2-b]pyran-4-one
組成式:C19 H17 N3 O2
SMILES:c4c3c(c2OC(C1CCC(CC1)N=[N+]=[N-])=CC(=O)c2cc3)ccc4
InChi:InChI=1S/C19H17N3O2/c20-22-21-14-8-5-13(6-9-14)18-11-17(23)16-10-7-12-3-1-2-4-15(12)19(16)24-18/h1-4,7,10-11,13-14H,5-6,8-9H2/t13-,14+
定義日:2018-11-15
最終更新日:2019-01-25
公開日:2019-01-30
識別子（ID）:2-(cis-4-azidocyclohexyl)-4H-naphtho[1,2-b]pyran-4-one
4P2
4P2
表記:(3aR,7S,10S,12R,24aR)-7-cyclopentyl-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-5,8-dioxo-1,2,3,3a,5,6,7,8,11,12,20,21,22,23,24,24a-hexadecahydro-10H-9,12-methanocyclopenta[18,19][1,10,3,6]dioxadiazacyclononadecino[12,11-b]quinoline-10-carboxamide
組成式:C41 H53 N5 O8 S
SMILES:O=S(=O)(NC(=O)C7(NC(=O)C1N2C(=O)C(NC(=O)OC5CCCC5CCCCCc3nc4c(cc3OC(C1)C2)cccc4)C6CCCC6)CC7/C=C)C8CC8
InChi:InChI=1S/C41H53N5O8S/c1-2-28-23-41(28,39(49)45-55(51,52)30-19-20-30)44-37(47)33-22-29-24-46(33)38(48)36(26-12-6-7-13-26)43-40(50)54-34-18-10-15-25(34)11-4-3-5-17-32-35(53-29)21-27-14-8-9-16-31(27)42-32/h2,8-9,14,16,21,25-26,28-30,33-34,36H,1,3-7,10-13,15,17-20,22-24H2,(H,43,50)(H,44,47)(H,45,49)/t25-,28-,29-,33+,34-,36+,41-/m1/s1
定義日:2013-11-22
最終更新日:2019-01-25
公開日:2019-01-30
識別子（ID）:(3aR,7S,10S,12R,24aR)-7-cyclopentyl-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-5,8-dioxo-1,2,3,3a,5,6,7,8,11,12,20,21,22,23,24,24a-hexadecahydro-10H-9,12-methanocyclopenta[18,19][1,10,3,6]dioxadiazacyclononadecino[12,11-b]quinoline-10-carboxamide
HR5
HR5
表記:~{N}-(cyclobutylmethyl)-1,5-dimethyl-pyrazole-4-carboxamide
組成式:C11 H17 N3 O
SMILES:Cn1ncc(C(=O)NCC2CCC2)c1C
InChi:InChI=1S/C11H17N3O/c1-8-10(7-13-14(8)2)11(15)12-6-9-4-3-5-9/h7,9H,3-6H2,1-2H3,(H,12,15)
定義日:2018-12-17
最終更新日:2019-01-18
公開日:2019-01-23
識別子（ID）:~{N}-(cyclobutylmethyl)-1,5-dimethyl-pyrazole-4-carboxamide
HR8
HR8
表記:5-chloranyl-2-methoxy-~{N}-(2-methylpropyl)benzamide
組成式:C12 H16 Cl N O2
SMILES:COc1ccc(Cl)cc1C(=O)NCC(C)C
InChi:InChI=1S/C12H16ClNO2/c1-8(2)7-14-12(15)10-6-9(13)4-5-11(10)16-3/h4-6,8H,7H2,1-3H3,(H,14,15)
定義日:2018-12-17
最終更新日:2019-01-18
公開日:2019-01-23
識別子（ID）:5-chloranyl-2-methoxy-~{N}-(2-methylpropyl)benzamide
J0T
J0T
表記:(2~{S},3~{R},4~{S},5~{R},6~{R})-4-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2-[(2~{R})-3-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2-oxidanyl-propyl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
組成式:C25 H26 F2 N6 O5 S
SMILES:OC[CH]1O[CH](SC[CH](O)Cn2cc(nn2)c3cccc(F)c3)[CH](O)[CH]([CH]1O)n4cc(nn4)c5cccc(F)c5
InChi:InChI=1S/C25H26F2N6O5S/c26-16-5-1-3-14(7-16)19-10-32(30-28-19)9-18(35)13-39-25-24(37)22(23(36)21(12-34)38-25)33-11-20(29-31-33)15-4-2-6-17(27)8-15/h1-8,10-11,18,21-25,34-37H,9,12-13H2/t18-,21-,22+,23+,24-,25+/m1/s1
定義日:2019-01-11
最終更新日:2019-01-18
公開日:2019-01-23
識別子（ID）:(2~{S},3~{R},4~{S},5~{R},6~{R})-4-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2-[(2~{R})-3-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2-oxidanyl-propyl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
J1E
J1E
表記:(2~{S},3~{R},4~{S},5~{R},6~{R})-4-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2-[(2~{S})-3-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2-oxidanyl-propyl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
組成式:C25 H26 F2 N6 O5 S
SMILES:OC[CH]1O[CH](SC[CH](O)Cn2cc(nn2)c3cccc(F)c3)[CH](O)[CH]([CH]1O)n4cc(nn4)c5cccc(F)c5
InChi:InChI=1S/C25H26F2N6O5S/c26-16-5-1-3-14(7-16)19-10-32(30-28-19)9-18(35)13-39-25-24(37)22(23(36)21(12-34)38-25)33-11-20(29-31-33)15-4-2-6-17(27)8-15/h1-8,10-11,18,21-25,34-37H,9,12-13H2/t18-,21+,22-,23-,24+,25-/m0/s1
定義日:2019-01-11
最終更新日:2019-01-18
公開日:2019-01-23
識別子（ID）:(2~{S},3~{R},4~{S},5~{R},6~{R})-4-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2-[(2~{S})-3-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2-oxidanyl-propyl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
JBA
JBA
表記:(2R)-3-{(5S)-3-[4-(cyclopropylethynyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl}-N-hydroxy-2-methyl-2-(methylsulfonyl)propanamide
組成式:C19 H22 N2 O6 S
SMILES:O=S(=O)(C)C(C)(CC3OC(N(c1ccc(cc1)C#CC2CC2)C3)=O)C(NO)=O
InChi:InChI=1S/C19H22N2O6S/c1-19(17(22)20-24,28(2,25)26)11-16-12-21(18(23)27-16)15-9-7-14(8-10-15)6-5-13-3-4-13/h7-10,13,16,24H,3-4,11-12H2,1-2H3,(H,20,22)/t16-,19+/m0/s1
定義日:2018-08-28
最終更新日:2019-01-18
公開日:2019-01-23
識別子（ID）:(2R)-3-{(5S)-3-[4-(cyclopropylethynyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl}-N-hydroxy-2-methyl-2-(methylsulfonyl)propanamide
JDP
JDP
表記:1-[4-(benzylamino)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]-2-methyl-1H-indole-4-carboxamide
組成式:C24 H23 N5 O2
SMILES:c5cccc(CNc3nc(n2c1cccc(C(=O)N)c1cc2C)nc4c3COCC4)c5
InChi:InChI=1S/C24H23N5O2/c1-15-12-18-17(22(25)30)8-5-9-21(18)29(15)24-27-20-10-11-31-14-19(20)23(28-24)26-13-16-6-3-2-4-7-16/h2-9,12H,10-11,13-14H2,1H3,(H2,25,30)(H,26,27,28)
定義日:2018-09-04
最終更新日:2019-01-18
公開日:2019-01-23
識別子（ID）:1-[4-(benzylamino)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]-2-methyl-1H-indole-4-carboxamide
96C
96C
表記:4-(4-ethoxyphenyl)-1-methyl-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole
組成式:C21 H24 N2 O4
SMILES:CCOc1ccc(cc1)c2cn(C)nc2c3cc(c(c(c3)OC)OC)OC
InChi:InChI=1S/C21H24N2O4/c1-6-27-16-9-7-14(8-10-16)17-13-23(2)22-20(17)15-11-18(24-3)21(26-5)19(12-15)25-4/h7-13H,6H2,1-5H3
定義日:2018-01-19
最終更新日:2019-01-18
公開日:2019-01-23
識別子（ID）:4-(4-ethoxyphenyl)-1-methyl-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole
96R
96R
表記:2-amino-4-(1H-imidazol-1-yl)quinolin-8-ol
組成式:C12 H10 N4 O
SMILES:c1ccc(c3c1c(n2ccnc2)cc(n3)N)O
InChi:InChI=1S/C12H10N4O/c13-11-6-9(16-5-4-14-7-16)8-2-1-3-10(17)12(8)15-11/h1-7,17H,(H2,13,15)
定義日:2018-01-25
最終更新日:2019-01-18
公開日:2019-01-23
識別子（ID）:2-amino-4-(1H-imidazol-1-yl)quinolin-8-ol
96U
96U
表記:2-amino-4-(1H-imidazol-1-yl)quinoline-6,8-diol
組成式:C12 H10 N4 O2
SMILES:c1c(O)cc(c2c1c(cc(n2)N)n3cncc3)O
InChi:InChI=1S/C12H10N4O2/c13-11-5-9(16-2-1-14-6-16)8-3-7(17)4-10(18)12(8)15-11/h1-6,17-18H,(H2,13,15)
定義日:2018-01-25
最終更新日:2019-01-18
公開日:2019-01-23
識別子（ID）:2-amino-4-(1H-imidazol-1-yl)quinoline-6,8-diol
96X
96X
表記:N-{8-hydroxy-4-[(1H-imidazol-1-yl)methyl]quinolin-2-yl}acetamide
組成式:C15 H14 N4 O2
SMILES:c1ccc(c2c1c(cc(n2)NC(=O)C)Cn3cncc3)O
InChi:InChI=1S/C15H14N4O2/c1-10(20)17-14-7-11(8-19-6-5-16-9-19)12-3-2-4-13(21)15(12)18-14/h2-7,9,21H,8H2,1H3,(H,17,18,20)
定義日:2018-01-25
最終更新日:2019-01-18
公開日:2019-01-23
識別子（ID）:N-{8-hydroxy-4-[(1H-imidazol-1-yl)methyl]quinolin-2-yl}acetamide
FK2
FK2
表記:3-oxidanylidenepropanoic acid
組成式:C3 H4 O3
SMILES:OC(=O)CC=O
InChi:InChI=1S/C3H4O3/c4-2-1-3(5)6/h2H,1H2,(H,5,6)
定義日:2018-07-14
最終更新日:2019-01-18
公開日:2019-01-23
識別子（ID）:3-oxidanylidenepropanoic acid
EEW
EEW
表記:[(3~{R},4~{R},5~{S})-4-acetamido-5-azanyl-3-pentan-3-yloxy-cyclohexen-1-yl]-methoxy-phosphinic acid
組成式:C14 H27 N2 O5 P
SMILES:CCC(CC)O[CH]1C=C(C[CH](N)[CH]1NC(C)=O)[P](O)(=O)OC
InChi:InChI=1S/C14H27N2O5P/c1-5-10(6-2)21-13-8-11(22(18,19)20-4)7-12(15)14(13)16-9(3)17/h8,10,12-14H,5-7,15H2,1-4H3,(H,16,17)(H,18,19)/t12-,13+,14+/m0/s1
定義日:2018-03-16
最終更新日:2019-01-18
公開日:2019-01-23
識別子（ID）:[(3~{R},4~{R},5~{S})-4-acetamido-5-azanyl-3-pentan-3-yloxy-cyclohexen-1-yl]-methoxy-phosphinic acid
EF8
EF8
表記:6-[[(3~{R},4~{R},5~{S})-4-acetamido-5-azanyl-3-pentan-3-yloxy-cyclohexen-1-yl]-oxidanyl-phosphoryl]oxyhexylimino-azanylidene-azanium
組成式:C19 H37 N5 O5 P
SMILES:CCC(CC)O[CH]1C=C(C[CH](N)[CH]1NC(C)=O)[P](O)(=O)OCCCCCCN=[N+]=N
InChi:InChI=1S/C19H36N5O5P/c1-4-15(5-2)29-18-13-16(12-17(20)19(18)23-14(3)25)30(26,27)28-11-9-7-6-8-10-22-24-21/h13,15,17-19,21H,4-12,20H2,1-3H3,(H-,23,25,26,27)/p+1/t17-,18+,19+/m0/s1
定義日:2018-03-16
最終更新日:2019-01-18
公開日:2019-01-23
識別子（ID）:6-[[(3~{R},4~{R},5~{S})-4-acetamido-5-azanyl-3-pentan-3-yloxy-cyclohexen-1-yl]-oxidanyl-phosphoryl]oxyhexylimino-azanylidene-azanium
EG7
EG7
表記:(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-({3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridin-2-yl}methyl)-2-methylpiperidine-4-carboxylic acid
組成式:C24 H26 Cl F2 N5 O2
SMILES:c1(cccc(c1F)Cl)CN2CCC(C(=O)O)(CC2C)Cc3c(ccc(n3)Nc4cc(C)nn4)F
InChi:InChI=1S/C24H26ClF2N5O2/c1-14-10-21(31-30-14)29-20-7-6-18(26)19(28-20)12-24(23(33)34)8-9-32(15(2)11-24)13-16-4-3-5-17(25)22(16)27/h3-7,10,15H,8-9,11-13H2,1-2H3,(H,33,34)(H2,28,29,30,31)/t15-,24-/m1/s1
定義日:2018-01-10
最終更新日:2019-01-18
公開日:2019-01-23
識別子（ID）:(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-({3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridin-2-yl}methyl)-2-methylpiperidine-4-carboxylic acid
EGJ
EGJ
表記:(2S,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-({3-[(1,3-thiazol-2-yl)amino]isoquinolin-1-yl}methyl)piperidine-4-carboxylic acid
組成式:C27 H26 Cl F N4 O2 S
SMILES:c5ccc(CN1CCC(C(O)=O)(CC1C)Cc2c4ccccc4cc(n2)Nc3sccn3)c(c5Cl)F
InChi:InChI=1S/C27H26ClFN4O2S/c1-17-14-27(25(34)35,9-11-33(17)16-19-6-4-8-21(28)24(19)29)15-22-20-7-3-2-5-18(20)13-23(31-22)32-26-30-10-12-36-26/h2-8,10,12-13,17H,9,11,14-16H2,1H3,(H,34,35)(H,30,31,32)/t17-,27+/m0/s1
定義日:2018-01-10
最終更新日:2019-01-18
公開日:2019-01-23
識別子（ID）:(2S,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-({3-[(1,3-thiazol-2-yl)amino]isoquinolin-1-yl}methyl)piperidine-4-carboxylic acid
EC8
EC8
表記:N-(7-fluoro-2,3-dioxo-6-(trifluoromethyl)-3,4-dihydroquinoxalin-1(2H)-yl)-2-hydroxybenzamide
組成式:C16 H9 F4 N3 O4
SMILES:Oc1ccccc1C(=O)NN2C(=O)C(=O)Nc3cc(c(F)cc23)C(F)(F)F
InChi:InChI=1S/C16H9F4N3O4/c17-9-6-11-10(5-8(9)16(18,19)20)21-14(26)15(27)23(11)22-13(25)7-3-1-2-4-12(7)24/h1-6,24H,(H,21,26)(H,22,25)
定義日:2018-03-14
最終更新日:2019-01-18
公開日:2019-01-23
識別子（ID）:~{N}-[7-fluoranyl-2,3-bis(oxidanylidene)-6-(trifluoromethyl)-4~{H}-quinoxalin-1-yl]-2-oxidanyl-benzamide
JVY
JVY
表記:N-cyclopentyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-5-sulfonamide
組成式:C19 H21 N3 O3 S
SMILES:c21ncccc1c(cc(c2)c3c(C)onc3C)S(NC4CCCC4)(=O)=O
InChi:InChI=1S/C19H21N3O3S/c1-12-19(13(2)25-21-12)14-10-17-16(8-5-9-20-17)18(11-14)26(23,24)22-15-6-3-4-7-15/h5,8-11,15,22H,3-4,6-7H2,1-2H3
定義日:2018-10-05
最終更新日:2019-01-18
公開日:2019-01-23
識別子（ID）:N-cyclopentyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-5-sulfonamide

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件を2025-03-19に公開中

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