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Z5D
Z5D
表記:(2E)-2-{2-[4-([1,1'-biphenyl]-4-yl)-1,3-thiazol-2-yl]hydrazinylidene}-3-(2-nitrophenyl)propanoic acid
組成式:C24 H18 N4 O4 S
SMILES:[O-][N+](=O)c1ccccc1C/C(=NNc1nc(cs1)c1ccc(cc1)c1ccccc1)C(=O)O
InChi:InChI=1S/C24H18N4O4S/c29-23(30)20(14-19-8-4-5-9-22(19)28(31)32)26-27-24-25-21(15-33-24)18-12-10-17(11-13-18)16-6-2-1-3-7-16/h1-13,15H,14H2,(H,25,27)(H,29,30)/b26-20+
定義日:2021-04-08
最終更新日:2021-04-23
公開日:2021-04-28
識別子（ID）:(2E)-2-{2-[4-([1,1'-biphenyl]-4-yl)-1,3-thiazol-2-yl]hydrazinylidene}-3-(2-nitrophenyl)propanoic acid
Z7P
Z7P
表記:(2R,3R,4S,5S,6R)-3,4-dihydroxy-5-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-6-methyloxan-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen diphosphate (non-preferred name)
組成式:C23 H33 N4 O20 P3
SMILES:O=C1C=CN(C(=O)N1)C1OC(COP(=O)(O)OP(=O)(O)OC2OC(C)C(/N=C/c3c(COP(=O)(O)O)cnc(C)c3O)C(O)C2O)C(O)C1O
InChi:InChI=1S/C23H33N4O20P3/c1-9-16(29)12(11(5-24-9)7-42-48(35,36)37)6-25-15-10(2)44-22(20(33)18(15)31)46-50(40,41)47-49(38,39)43-8-13-17(30)19(32)21(45-13)27-4-3-14(28)26-23(27)34/h3-6,10,13,15,17-22,29-33H,7-8H2,1-2H3,(H,38,39)(H,40,41)(H,26,28,34)(H2,35,36,37)/b25-6+/t10-,13-,15-,17-,18+,19-,20-,21-,22-/m1/s1
定義日:2021-04-12
最終更新日:2021-04-23
公開日:2021-04-28
識別子（ID）:(2R,3R,4S,5S,6R)-3,4-dihydroxy-5-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-6-methyloxan-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen diphosphate (non-preferred name)
G9C
G9C
表記:N-[(1S)-1-pyridin-2-ylethyl]-8-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide
組成式:C24 H18 F3 N3 O
SMILES:C[CH](NC(=O)c1cnc2c(cccc2c3ccc(cc3)C(F)(F)F)c1)c4ccccn4
InChi:InChI=1S/C24H18F3N3O/c1-15(21-7-2-3-12-28-21)30-23(31)18-13-17-5-4-6-20(22(17)29-14-18)16-8-10-19(11-9-16)24(25,26)27/h2-15H,1H3,(H,30,31)/t15-/m0/s1
定義日:2020-08-06
最終更新日:2021-04-23
公開日:2021-04-28
識別子（ID）:~{N}-[(1~{S})-1-pyridin-2-ylethyl]-8-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide
G9O
G9O
表記:N-oxidanyltetradecanamide
組成式:C14 H29 N O2
SMILES:CCCCCCCCCCCCCC(=O)NO
InChi:InChI=1S/C14H29NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(16)15-17/h17H,2-13H2,1H3,(H,15,16)
定義日:2020-08-06
最終更新日:2021-04-23
公開日:2021-04-28
識別子（ID）:~{N}-oxidanyltetradecanamide
XVG
XVG
表記:1-[(2S)-2-{[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino}-3-oxopropyl]-4-{[2-(5,6-dihydroxy-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl]carbamoyl}-2,5-dihydro-1H-pyrazole-3-carboxylic acid
組成式:C27 H27 Cl N8 O12 S
SMILES:CC(C(O)=O)(C)ON=C(c1nc(N)sc1Cl)C(NC(C=O)CN2NC(=C(C2)C(NCCN4C(=O)c3cc(O)c(cc3C4=O)O)=O)C(O)=O)=O
InChi:InChI=1S/C27H27ClN8O12S/c1-27(2,25(46)47)48-34-18(17-19(28)49-26(29)32-17)21(41)31-10(9-37)7-35-8-13(16(33-35)24(44)45)20(40)30-3-4-36-22(42)11-5-14(38)15(39)6-12(11)23(36)43/h5-6,9-10,33,38-39H,3-4,7-8H2,1-2H3,(H2,29,32)(H,30,40)(H,31,41)(H,44,45)(H,46,47)/b34-18-/t10-/m0/s1
定義日:2021-01-15
最終更新日:2021-04-23
公開日:2021-04-28
識別子（ID）:1-[(2S)-2-{[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino}-3-oxopropyl]-4-{[2-(5,6-dihydroxy-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl]carbamoyl}-2,5-dihydro-1H-pyrazole-3-carboxylic acid
GEX
GEX
表記:1-(2-methylsulfanylphenyl)piperazine
組成式:C11 H16 N2 S
SMILES:CSc1ccccc1N2CCNCC2
InChi:InChI=1S/C11H16N2S/c1-14-11-5-3-2-4-10(11)13-8-6-12-7-9-13/h2-5,12H,6-9H2,1H3
定義日:2020-08-26
最終更新日:2021-04-23
公開日:2021-04-28
識別子（ID）:1-(2-methylsulfanylphenyl)piperazine
FN6
FN6
表記:(2S)-2-azanyl-4-[[(2R)-3-(1H-imidazol-4-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]butanoic acid
組成式:C10 H16 N4 O4
SMILES:N[CH](CCN[CH](Cc1c[nH]cn1)C(O)=O)C(O)=O
InChi:InChI=1S/C10H16N4O4/c11-7(9(15)16)1-2-13-8(10(17)18)3-6-4-12-5-14-6/h4-5,7-8,13H,1-3,11H2,(H,12,14)(H,15,16)(H,17,18)/t7-,8+/m0/s1
定義日:2020-06-08
最終更新日:2021-04-23
公開日:2021-04-28
識別子（ID）:(2~{S})-2-azanyl-4-[[(2~{R})-3-(1~{H}-imidazol-4-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]butanoic acid
FQ0
FQ0
表記:2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propane-1,3-diol
組成式:C18 H32 O3
SMILES:CC(C)=CCCC(C)=CCCC(C)=CCOC(CO)CO
InChi:InChI=1S/C18H32O3/c1-15(2)7-5-8-16(3)9-6-10-17(4)11-12-21-18(13-19)14-20/h7,9,11,18-20H,5-6,8,10,12-14H2,1-4H3/b16-9+,17-11+
定義日:2020-06-12
最終更新日:2021-04-23
公開日:2021-04-28
識別子（ID）:2-[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienoxy]propane-1,3-diol
FQF
FQF
表記:(2R)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propane-1,2-diol
組成式:C18 H32 O3
SMILES:CC(C)=CCCC(C)=CCCC(C)=CCOC[CH](O)CO
InChi:InChI=1S/C18H32O3/c1-15(2)7-5-8-16(3)9-6-10-17(4)11-12-21-14-18(20)13-19/h7,9,11,18-20H,5-6,8,10,12-14H2,1-4H3/b16-9+,17-11+/t18-/m1/s1
定義日:2020-06-15
最終更新日:2021-04-23
公開日:2021-04-28
識別子（ID）:(2~{R})-3-[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienoxy]propane-1,2-diol
FV3
FV3
表記:(2S)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propane-1,2-diol
組成式:C18 H32 O3
SMILES:CC(C)=CCCC(C)=CCCC(C)=CCOC[CH](O)CO
InChi:InChI=1S/C18H32O3/c1-15(2)7-5-8-16(3)9-6-10-17(4)11-12-21-14-18(20)13-19/h7,9,11,18-20H,5-6,8,10,12-14H2,1-4H3/b16-9+,17-11+/t18-/m0/s1
定義日:2020-06-17
最終更新日:2021-04-23
公開日:2021-04-28
識別子（ID）:(2~{S})-3-[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienoxy]propane-1,2-diol
KTE
KTE
表記:(2~{S},3~{R})-4-[(2~{R},3~{S},4~{S},5~{R})-2,5-bis(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxybutane-1,2,3-triol
組成式:C10 H20 O9
SMILES:OC[CH](O)[CH](O)CO[C]1(CO)O[CH](CO)[CH](O)[CH]1O
InChi:InChI=1S/C10H20O9/c11-1-5(14)6(15)3-18-10(4-13)9(17)8(16)7(2-12)19-10/h5-9,11-17H,1-4H2/t5-,6+,7+,8+,9-,10+/m0/s1
定義日:2019-06-20
最終更新日:2021-04-23
公開日:2021-04-28
識別子（ID）:(2~{S},3~{R})-4-[(2~{R},3~{S},4~{S},5~{R})-2,5-bis(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxybutane-1,2,3-triol
QE8
QE8
表記:(1~{R},2~{R},3~{R},4~{S},5~{R})-4-[[(1~{S},2~{S},3~{S},4~{R},5~{R})-5-(hydroxymethyl)-2,3,4-tris(oxidanyl)cyclohexyl]oxymethyl]cyclohexane-1,2,3,5-tetrol
組成式:C14 H26 O9
SMILES:OC[CH]1C[CH](OC[CH]2[CH](O)C[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O
InChi:InChI=1S/C14H26O9/c15-3-5-1-9(13(21)14(22)10(5)18)23-4-6-7(16)2-8(17)12(20)11(6)19/h5-22H,1-4H2/t5-,6+,7-,8-,9+,10-,11-,12-,13-,14+/m1/s1
定義日:2020-06-10
最終更新日:2021-04-23
公開日:2021-04-28
識別子（ID）:(1~{R},2~{R},3~{R},4~{S},5~{R})-4-[[(1~{S},2~{S},3~{S},4~{R},5~{R})-5-(hydroxymethyl)-2,3,4-tris(oxidanyl)cyclohexyl]oxymethyl]cyclohexane-1,2,3,5-tetrol
SKW
SKW
表記:~{N}-[3-[(4~{S})-2-azanyl-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-5-bromanyl-pyridine-2-carboxamide
組成式:C17 H17 Br N4 O S
SMILES:C[C]1(CCSC(=N1)N)c2cccc(NC(=O)c3ccc(Br)cn3)c2
InChi:InChI=1S/C17H17BrN4OS/c1-17(7-8-24-16(19)22-17)11-3-2-4-13(9-11)21-15(23)14-6-5-12(18)10-20-14/h2-6,9-10H,7-8H2,1H3,(H2,19,22)(H,21,23)/t17-/m0/s1
別名:(S)-N-(3-(2-amino-4-methyl-5,6-dihydro-4H-1,3-thiazin-4-yl)phenyl)-5-bromopicolinamide
定義日:2020-11-24
最終更新日:2021-04-23
公開日:2021-04-28
識別子（ID）:~{N}-[3-[(4~{S})-2-azanyl-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-5-bromanyl-pyridine-2-carboxamide
SL8
SL8
表記:~{N}-[3-[(3~{R},6~{R})-5-azanyl-3,6-dimethyl-6-(trifluoromethyl)-2~{H}-1,4-oxazin-3-yl]phenyl]-5-bromanyl-pyridine-2-carboxamide
組成式:C19 H18 Br F3 N4 O2
SMILES:C[C]1(CO[C](C)(C(=N1)N)C(F)(F)F)c2cccc(NC(=O)c3ccc(Br)cn3)c2
InChi:InChI=1S/C19H18BrF3N4O2/c1-17(10-29-18(2,16(24)27-17)19(21,22)23)11-4-3-5-13(8-11)26-15(28)14-7-6-12(20)9-25-14/h3-9H,10H2,1-2H3,(H2,24,27)(H,26,28)/t17-,18+/m0/s1
定義日:2020-11-25
最終更新日:2021-04-23
公開日:2021-04-28
識別子（ID）:~{N}-[3-[(3~{R},6~{R})-5-azanyl-3,6-dimethyl-6-(trifluoromethyl)-2~{H}-1,4-oxazin-3-yl]phenyl]-5-bromanyl-pyridine-2-carboxamide
SLK
SLK
表記:~{N}-[3-[(3~{R},6~{R})-5-azanyl-3,6-dimethyl-6-(trifluoromethyl)-2~{H}-1,4-oxazin-3-yl]-4-fluoranyl-phenyl]-5-cyano-3-methyl-pyridine-2-carboxamide
組成式:C21 H19 F4 N5 O2
SMILES:Cc1cc(cnc1C(=O)Nc2ccc(F)c(c2)[C]3(C)CO[C](C)(C(=N3)N)C(F)(F)F)C#N
InChi:InChI=1S/C21H19F4N5O2/c1-11-6-12(8-26)9-28-16(11)17(31)29-13-4-5-15(22)14(7-13)19(2)10-32-20(3,18(27)30-19)21(23,24)25/h4-7,9H,10H2,1-3H3,(H2,27,30)(H,29,31)/t19-,20+/m0/s1
定義日:2020-11-25
最終更新日:2021-04-23
公開日:2021-04-28
識別子（ID）:~{N}-[3-[(3~{R},6~{R})-5-azanyl-3,6-dimethyl-6-(trifluoromethyl)-2~{H}-1,4-oxazin-3-yl]-4-fluoranyl-phenyl]-5-cyano-3-methyl-pyridine-2-carboxamide
EUO
EUO
表記:6-(1H-indol-5-yl)-N-methyl-2-methylsulfonyl-pyrimidin-4-amine
組成式:C14 H14 N4 O2 S
SMILES:CNc1cc(nc(n1)[S](C)(=O)=O)c2ccc3[nH]ccc3c2
InChi:InChI=1S/C14H14N4O2S/c1-15-13-8-12(17-14(18-13)21(2,19)20)9-3-4-11-10(7-9)5-6-16-11/h3-8,16H,1-2H3,(H,15,17,18)
定義日:2020-01-28
最終更新日:2021-04-23
公開日:2021-04-28
識別子（ID）:6-(1~{H}-indol-5-yl)-~{N}-methyl-2-methylsulfonyl-pyrimidin-4-amine
EUU
EUU
表記:6-[1-[3-(dimethylamino)propyl]indol-5-yl]-2-methylsulfonyl-N-propyl-pyrimidin-4-amine
組成式:C21 H29 N5 O2 S
SMILES:CCCNc1cc(nc(n1)[S](C)(=O)=O)c2ccc3n(CCCN(C)C)ccc3c2
InChi:InChI=1S/C21H29N5O2S/c1-5-10-22-20-15-18(23-21(24-20)29(4,27)28)16-7-8-19-17(14-16)9-13-26(19)12-6-11-25(2)3/h7-9,13-15H,5-6,10-12H2,1-4H3,(H,22,23,24)
定義日:2020-01-28
最終更新日:2021-04-23
公開日:2021-04-28
識別子（ID）:6-[1-[3-(dimethylamino)propyl]indol-5-yl]-2-methylsulfonyl-~{N}-propyl-pyrimidin-4-amine
TKN
TKN
表記:methyl 2-methoxy-6-[(~{E})-8-(1,2,3,4-tetrahydroacridin-9-ylamino)oct-6-enyl]benzoate
組成式:C30 H36 N2 O3
SMILES:COC(=O)c1c(CCCCCC=CCNc2c3CCCCc3nc4ccccc24)cccc1OC
InChi:InChI=1S/C30H36N2O3/c1-34-27-20-13-15-22(28(27)30(33)35-2)14-7-5-3-4-6-12-21-31-29-23-16-8-10-18-25(23)32-26-19-11-9-17-24(26)29/h6,8,10,12-13,15-16,18,20H,3-5,7,9,11,14,17,19,21H2,1-2H3,(H,31,32)/b12-6+
定義日:2021-01-07
最終更新日:2021-04-23
公開日:2021-04-28
識別子（ID）:methyl 2-methoxy-6-[(~{E})-8-(1,2,3,4-tetrahydroacridin-9-ylamino)oct-6-enyl]benzoate
U5V
U5V
表記:1-(2-fluorophenyl)methanamine
組成式:C7 H8 F N
SMILES:C(N)c1c(F)cccc1
InChi:InChI=1S/C7H8FN/c8-7-4-2-1-3-6(7)5-9/h1-4H,5,9H2
定義日:2020-04-23
最終更新日:2021-04-23
公開日:2021-04-28
識別子（ID）:1-(2-fluorophenyl)methanamine
U5Y
U5Y
表記:(12S,15S)-N-[(2-fluorophenyl)methyl]-10,13-dioxo-12-{2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl}-2-oxa-11,14-diazatricyclo[15.2.2.1~3,7~]docosa-1(19),3(22),4,6,17,20-hexaene-15-carboxamide
組成式:C39 H39 F N4 O5
SMILES:C2(CCc1cccc(c1)Oc6ccc(CC(NC(C(N2)CC(N4CCCC4c3ccccc3)=O)=O)C(=O)NCc5c(F)cccc5)cc6)=O
InChi:InChI=1S/C39H39FN4O5/c40-32-13-5-4-11-29(32)25-41-38(47)33-23-27-15-18-30(19-16-27)49-31-12-6-8-26(22-31)17-20-36(45)42-34(39(48)43-33)24-37(46)44-21-7-14-35(44)28-9-2-1-3-10-28/h1-6,8-13,15-16,18-19,22,33-35H,7,14,17,20-21,23-25H2,(H,41,47)(H,42,45)(H,43,48)/t33-,34-,35+/m0/s1
定義日:2020-04-23
最終更新日:2021-04-23
公開日:2021-04-28
識別子（ID）:(12S,15S)-N-[(2-fluorophenyl)methyl]-10,13-dioxo-12-{2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl}-2-oxa-11,14-diazatricyclo[15.2.2.1~3,7~]docosa-1(19),3(22),4,6,17,20-hexaene-15-carboxamide
UKQ
UKQ
表記:(1R,6S)-5beta-(Hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-2beta,3beta,4alpha-triol
組成式:C7 H12 O5
SMILES:OC[CH]1[CH](O)[CH](O)[CH](O)[CH]2O[CH]12
InChi:InChI=1S/C7H12O5/c8-1-2-3(9)4(10)5(11)7-6(2)12-7/h2-11H,1H2/t2-,3-,4+,5+,6+,7-/m1/s1
別名:(1~{R},2~{S},3~{S},4~{R},5~{R},6~{S})-5-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-2,3,4-triol
定義日:2021-02-28
最終更新日:2021-04-23
公開日:2021-04-28
識別子（ID）:(1~{R},2~{S},3~{S},4~{R},5~{R},6~{S})-5-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-2,3,4-triol
UKT
UKT
表記:(1R,2R,3R,4S,5R)-4-(hydroxymethyl)cyclohexane-1,2,3,5-tetrol
組成式:C7 H14 O5
SMILES:OC[CH]1[CH](O)C[CH](O)[CH](O)[CH]1O
InChi:InChI=1S/C7H14O5/c8-2-3-4(9)1-5(10)7(12)6(3)11/h3-12H,1-2H2/t3-,4+,5+,6+,7+/m0/s1
別名:(1~{R},2~{R},3~{R},4~{S},5~{R})-4-(hydroxymethyl)cyclohexane-1,2,3,5-tetrol
定義日:2021-02-28
最終更新日:2021-04-23
公開日:2021-04-28
識別子（ID）:(1~{R},2~{R},3~{R},4~{S},5~{R})-4-(hydroxymethyl)cyclohexane-1,2,3,5-tetrol
P4Q
P4Q
表記:pyrido[3,2-d]pyrimidin-4-amine
組成式:C7 H6 N4
SMILES:Nc1ncnc2cccnc12
InChi:InChI=1S/C7H6N4/c8-7-6-5(10-4-11-7)2-1-3-9-6/h1-4H,(H2,8,10,11)
定義日:2020-04-15
最終更新日:2021-04-23
公開日:2021-04-28
識別子（ID）:pyrido[3,2-d]pyrimidin-4-amine
P4W
P4W
表記:~{N},~{N}-dimethylisoquinoline-5-sulfonamide
組成式:C11 H12 N2 O2 S
SMILES:CN(C)[S](=O)(=O)c1cccc2cnccc12
InChi:InChI=1S/C11H12N2O2S/c1-13(2)16(14,15)11-5-3-4-9-8-12-7-6-10(9)11/h3-8H,1-2H3
定義日:2020-04-15
最終更新日:2021-04-23
公開日:2021-04-28
識別子（ID）:~{N},~{N}-dimethylisoquinoline-5-sulfonamide
P75
P75
表記:4-[[1-[(2~{S},3~{S},5~{R})-2-(hydroxymethyl)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]oxolan-3-yl]-1,2,3-triazol-4-yl]methoxy]benzenesulfonamide
組成式:C19 H22 N6 O7 S
SMILES:CC1=CN([CH]2C[CH]([CH](CO)O2)n3cc(COc4ccc(cc4)[S](N)(=O)=O)nn3)C(=O)NC1=O
InChi:InChI=1S/C19H22N6O7S/c1-11-7-24(19(28)21-18(11)27)17-6-15(16(9-26)32-17)25-8-12(22-23-25)10-31-13-2-4-14(5-3-13)33(20,29)30/h2-5,7-8,15-17,26H,6,9-10H2,1H3,(H2,20,29,30)(H,21,27,28)/t15-,16+,17+/m0/s1
定義日:2020-04-16
最終更新日:2021-04-23
公開日:2021-04-28
識別子（ID）:4-[[1-[(2~{S},3~{S},5~{R})-2-(hydroxymethyl)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]oxolan-3-yl]-1,2,3-triazol-4-yl]methoxy]benzenesulfonamide

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件を2024-07-24に公開中

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