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9IR
9IR
表記:(4R)-1-methyl-4-(prop-1-en-2-yl)cyclohex-1-ene
組成式:C10 H16
SMILES:CC1=CCC(CC1)C(C)=C
InChi:InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3/t10-/m0/s1
別名:R-(+)-limonene
定義日:2021-10-18
最終更新日:2022-11-18
公開日:2022-11-23
識別子（ID）:(4R)-1-methyl-4-(prop-1-en-2-yl)cyclohex-1-ene
9IU
9IU
表記:(4S)-1-methyl-4-(prop-1-en-2-yl)cyclohex-1-ene
組成式:C10 H16
SMILES:CC1=CCC(CC1)C(C)=C
InChi:InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3/t10-/m1/s1
別名:S-(-)-limonene
定義日:2021-10-18
最終更新日:2022-11-18
公開日:2022-11-23
識別子（ID）:(4S)-1-methyl-4-(prop-1-en-2-yl)cyclohex-1-ene
9J9
9J9
表記:(6R)-4-hydroxy-6-methyl-3-(propan-2-yl)cyclohexa-2,4-dien-1-one
組成式:C10 H14 O2
SMILES:O=C1C=C(C(C)C)C(O)=CC1C
InChi:InChI=1S/C10H14O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-7,12H,1-3H3
定義日:2021-10-18
最終更新日:2022-11-18
公開日:2022-11-23
識別子（ID）:(6R)-4-hydroxy-6-methyl-3-(propan-2-yl)cyclohexa-2,4-dien-1-one
9LR
9LR
表記:1-methyl-4-(propan-2-ylidene)cyclohex-1-ene
組成式:C10 H16
SMILES:C/C(C)=C1CC=C(C)CC1
InChi:InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4H,5-7H2,1-3H3
定義日:2021-10-20
最終更新日:2022-11-18
公開日:2022-11-23
識別子（ID）:1-methyl-4-(propan-2-ylidene)cyclohex-1-ene
9MI
9MI
表記:1-methyl-4-(propan-2-yl)cyclohexa-1,3-diene
組成式:C10 H16
SMILES:CC(C)C1=CC=C(C)CC1
InChi:InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8H,5,7H2,1-3H3
定義日:2021-10-20
最終更新日:2022-11-18
公開日:2022-11-23
識別子（ID）:1-methyl-4-(propan-2-yl)cyclohexa-1,3-diene
9NI
9NI
表記:1-methyl-4-(propan-2-yl)cyclohexa-1,4-diene
組成式:C10 H16
SMILES:CC1=CCC(=CC1)C(C)C
InChi:InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,7-8H,5-6H2,1-3H3
定義日:2021-10-20
最終更新日:2022-11-18
公開日:2022-11-23
識別子（ID）:1-methyl-4-(propan-2-yl)cyclohexa-1,4-diene
9PJ
9PJ
表記:5-(difluoromethyl)-3-{[1-{[(3S)-5-fluoro-2-methyl-6-oxo-3,6-dihydropyridin-3-yl]methyl}-6-oxo-4-(1,1,2,2-tetrafluoroethyl)-1,6-dihydropyrimidin-5-yl]oxy}-2-methylbenzonitrile
組成式:C22 H15 F7 N4 O3
SMILES:FC(F)C(F)(F)C=1N=CN(CC2C=C(F)C(=O)N=C2C)C(=O)C=1Oc1cc(cc(C#N)c1C)C(F)F
InChi:InChI=1S/C22H15F7N4O3/c1-9-12(6-30)3-11(18(24)25)5-15(9)36-16-17(22(28,29)21(26)27)31-8-33(20(16)35)7-13-4-14(23)19(34)32-10(13)2/h3-5,8,13,18,21H,7H2,1-2H3/t13-/m0/s1
定義日:2021-10-25
最終更新日:2022-11-18
公開日:2022-11-23
識別子（ID）:5-(difluoromethyl)-3-{[1-{[(3S)-5-fluoro-2-methyl-6-oxo-3,6-dihydropyridin-3-yl]methyl}-6-oxo-4-(1,1,2,2-tetrafluoroethyl)-1,6-dihydropyrimidin-5-yl]oxy}-2-methylbenzonitrile
9PS
9PS
表記:4-[(~{E})-2-naphthalen-2-ylethenyl]benzene-1,2-diol
組成式:C18 H14 O2
SMILES:Oc1ccc(C=Cc2ccc3ccccc3c2)cc1O
InChi:InChI=1S/C18H14O2/c19-17-10-8-14(12-18(17)20)6-5-13-7-9-15-3-1-2-4-16(15)11-13/h1-12,19-20H/b6-5+
定義日:2021-11-19
最終更新日:2022-11-18
公開日:2022-11-23
識別子（ID）:4-[(~{E})-2-naphthalen-2-ylethenyl]benzene-1,2-diol
9QI
9QI
表記:5-(difluoromethyl)-3-({1-[(5-fluoro-2-oxo-1,2-dihydropyridin-3-yl)methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)-1,6-dihydropyrimidin-5-yl}oxy)-2-methylbenzonitrile
組成式:C21 H13 F7 N4 O3
SMILES:FC(F)C(F)(F)C=1N=CN(CC2=CC(F)=CNC2=O)C(=O)C=1Oc1cc(cc(C#N)c1C)C(F)F
InChi:InChI=1S/C21H13F7N4O3/c1-9-11(5-29)2-10(17(23)24)4-14(9)35-15-16(21(27,28)20(25)26)31-8-32(19(15)34)7-12-3-13(22)6-30-18(12)33/h2-4,6,8,17,20H,7H2,1H3,(H,30,33)
定義日:2021-10-25
最終更新日:2022-11-18
公開日:2022-11-23
識別子（ID）:5-(difluoromethyl)-3-({1-[(5-fluoro-2-oxo-1,2-dihydropyridin-3-yl)methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)-1,6-dihydropyrimidin-5-yl}oxy)-2-methylbenzonitrile
9RJ
9RJ
表記:4-[(~{E})-2-naphthalen-1-ylethenyl]benzene-1,2-diol
組成式:C18 H14 O2
SMILES:Oc1ccc(C=Cc2cccc3ccccc23)cc1O
InChi:InChI=1S/C18H14O2/c19-17-11-9-13(12-18(17)20)8-10-15-6-3-5-14-4-1-2-7-16(14)15/h1-12,19-20H/b10-8+
定義日:2021-11-19
最終更新日:2022-11-18
公開日:2022-11-23
識別子（ID）:4-[(~{E})-2-naphthalen-1-ylethenyl]benzene-1,2-diol
875
875
表記:[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3S,4S)-5-azanyl-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate
組成式:C15 H26 N6 O13 P2
SMILES:NC[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
InChi:InChI=1S/C15H26N6O13P2/c16-1-6(22)10(24)7(23)2-31-35(27,28)34-36(29,30)32-3-8-11(25)12(26)15(33-8)21-5-20-9-13(17)18-4-19-14(9)21/h4-8,10-12,15,22-26H,1-3,16H2,(H,27,28)(H,29,30)(H2,17,18,19)/t6-,7+,8+,10-,11+,12+,15+/m0/s1
定義日:2021-11-26
最終更新日:2022-11-18
公開日:2022-11-23
識別子（ID）:[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{S})-5-azanyl-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate
7RF
7RF
表記:(6-carbamimidoylnaphthalen-2-yl) 4-carbamimidamidobenzoate
組成式:C19 H17 N5 O2
SMILES:NC(=N)Nc1ccc(cc1)C(=O)Oc2ccc3cc(ccc3c2)C(N)=N
InChi:InChI=1S/C19H17N5O2/c20-17(21)14-2-1-13-10-16(8-5-12(13)9-14)26-18(25)11-3-6-15(7-4-11)24-19(22)23/h1-10H,(H3,20,21)(H4,22,23,24)
定義日:2021-10-14
最終更新日:2022-11-18
公開日:2022-11-23
識別子（ID）:(6-carbamimidoylnaphthalen-2-yl) 4-carbamimidamidobenzoate
9ZL
9ZL
表記:~{N}-[[2-(3-chloranyl-4-propan-2-yloxy-phenyl)-1,3-thiazol-5-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine
組成式:C19 H17 Cl F3 N3 O S
SMILES:CC(C)Oc1ccc(cc1Cl)c2sc(CNc3ccnc(c3)C(F)(F)F)cn2
InChi:InChI=1S/C19H17ClF3N3OS/c1-11(2)27-16-4-3-12(7-15(16)20)18-26-10-14(28-18)9-25-13-5-6-24-17(8-13)19(21,22)23/h3-8,10-11H,9H2,1-2H3,(H,24,25)
定義日:2021-11-22
最終更新日:2022-11-18
公開日:2022-11-23
識別子（ID）:~{N}-[[2-(3-chloranyl-4-propan-2-yloxy-phenyl)-1,3-thiazol-5-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine
A0F
A0F
表記:N-[[2-(4-phenoxyphenyl)-1,3-thiazol-5-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine
組成式:C22 H16 F3 N3 O S
SMILES:FC(F)(F)c1cc(NCc2sc(nc2)c3ccc(Oc4ccccc4)cc3)ccn1
InChi:InChI=1S/C22H16F3N3OS/c23-22(24,25)20-12-16(10-11-26-20)27-13-19-14-28-21(30-19)15-6-8-18(9-7-15)29-17-4-2-1-3-5-17/h1-12,14H,13H2,(H,26,27)
別名:N-((2-(4-phenoxyphenyl)thiazol-5-yl)methyl)-2-(trifluoromethyl)pyridin-4-amine
定義日:2021-11-23
最終更新日:2022-11-18
公開日:2022-11-23
識別子（ID）:~{N}-[[2-(4-phenoxyphenyl)-1,3-thiazol-5-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine
ET7
ET7
表記:~{N}-(5-ethyl-6-oxidanylidene-benzo[b][1,4]benzothiazepin-2-yl)-2-(4-fluorophenyl)ethanamide
組成式:C23 H19 F N2 O2 S
SMILES:CCN1C(=O)c2ccccc2Sc3cc(NC(=O)Cc4ccc(F)cc4)ccc13
InChi:InChI=1S/C23H19FN2O2S/c1-2-26-19-12-11-17(25-22(27)13-15-7-9-16(24)10-8-15)14-21(19)29-20-6-4-3-5-18(20)23(26)28/h3-12,14H,2,13H2,1H3,(H,25,27)
定義日:2022-01-12
最終更新日:2022-11-18
公開日:2022-11-23
識別子（ID）:~{N}-(5-ethyl-6-oxidanylidene-benzo[b][1,4]benzothiazepin-2-yl)-2-(4-fluorophenyl)ethanamide
C9I
C9I
表記:(5~{R})-3-(6-carbamimidoylpyridin-3-yl)-~{N}-[(1~{S})-1-naphthalen-1-ylpropyl]-2-oxidanylidene-1,3-oxazolidine-5-carboxamide
組成式:C23 H23 N5 O3
SMILES:CC[CH](NC(=O)[CH]1CN(C(=O)O1)c2ccc(nc2)C(N)=N)c3cccc4ccccc34
InChi:InChI=1S/C23H23N5O3/c1-2-18(17-9-5-7-14-6-3-4-8-16(14)17)27-22(29)20-13-28(23(30)31-20)15-10-11-19(21(24)25)26-12-15/h3-12,18,20H,2,13H2,1H3,(H3,24,25)(H,27,29)/t18-,20+/m0/s1
定義日:2021-12-14
最終更新日:2022-11-18
公開日:2022-11-23
識別子（ID）:(5~{R})-3-(6-carbamimidoylpyridin-3-yl)-~{N}-[(1~{S})-1-naphthalen-1-ylpropyl]-2-oxidanylidene-1,3-oxazolidine-5-carboxamide
CI5
CI5
表記:(5~{R})-3-(4-carbamimidoylphenyl)-~{N}-[(1~{S})-1-naphthalen-1-ylpropyl]-2-oxidanylidene-1,3-oxazolidine-5-carboxamide
組成式:C24 H24 N4 O3
SMILES:CC[CH](NC(=O)[CH]1CN(C(=O)O1)c2ccc(cc2)C(N)=N)c3cccc4ccccc34
InChi:InChI=1S/C24H24N4O3/c1-2-20(19-9-5-7-15-6-3-4-8-18(15)19)27-23(29)21-14-28(24(30)31-21)17-12-10-16(11-13-17)22(25)26/h3-13,20-21H,2,14H2,1H3,(H3,25,26)(H,27,29)/t20-,21+/m0/s1
定義日:2021-12-14
最終更新日:2022-11-18
公開日:2022-11-23
識別子（ID）:(5~{R})-3-(4-carbamimidoylphenyl)-~{N}-[(1~{S})-1-naphthalen-1-ylpropyl]-2-oxidanylidene-1,3-oxazolidine-5-carboxamide
BJ6
BJ6
表記:3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoic acid
組成式:C18 H15 N O3
SMILES:OC(=O)CCc1oc(c2ccccc2)c(n1)c3ccccc3
InChi:InChI=1S/C18H15NO3/c20-16(21)12-11-15-19-17(13-7-3-1-4-8-13)18(22-15)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,20,21)
定義日:2022-03-29
最終更新日:2022-11-18
公開日:2022-11-23
識別子（ID）:3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoic acid
8IY
8IY
表記:(2S,4S)-N-((3R,5R)-1-(cyclopropanecarbonyl)-5-((4-((4-((S)-2-hydroxy-1-methoxyethyl)phenyl)ethynyl)benzamido)methyl)pyrrolidin-3-yl)-4-fluoropyrrolidine-2-carboxamide
組成式:C32 H37 F N4 O5
SMILES:CO[CH](CO)c1ccc(cc1)C#Cc2ccc(cc2)C(=O)NC[CH]3C[CH](CN3C(=O)C4CC4)NC(=O)[CH]5C[CH](F)CN5
InChi:InChI=1S/C32H37FN4O5/c1-42-29(19-38)22-8-4-20(5-9-22)2-3-21-6-10-23(11-7-21)30(39)35-17-27-15-26(18-37(27)32(41)24-12-13-24)36-31(40)28-14-25(33)16-34-28/h4-11,24-29,34,38H,12-19H2,1H3,(H,35,39)(H,36,40)/t25-,26+,27+,28-,29+/m0/s1
定義日:2021-10-22
最終更新日:2022-11-18
公開日:2022-11-23
識別子（ID）:(2~{S},4~{S})-~{N}-[(3~{R},5~{R})-1-cyclopropylcarbonyl-5-[[[4-[2-[4-[(1~{S})-1-methoxy-2-oxidanyl-ethyl]phenyl]ethynyl]phenyl]carbonylamino]methyl]pyrrolidin-3-yl]-4-fluoranyl-pyrrolidine-2-carboxamide
HNU
HNU
表記:(2~{S})-2-acetamido-~{N}-prop-2-enyl-pentanediamide
組成式:C10 H17 N3 O3
SMILES:CC(=O)N[CH](CCC(N)=O)C(=O)NCC=C
InChi:InChI=1S/C10H17N3O3/c1-3-6-12-10(16)8(13-7(2)14)4-5-9(11)15/h3,8H,1,4-6H2,2H3,(H2,11,15)(H,12,16)(H,13,14)/t8-/m0/s1
定義日:2022-02-07
最終更新日:2022-11-18
公開日:2022-11-23
識別子（ID）:(2~{S})-2-acetamido-~{N}-prop-2-enyl-pentanediamide
HQX
HQX
表記:(2~{S},3~{S})-2-acetamido-~{N}-(3-bromanylprop-2-ynyl)-3-methyl-pentanamide
組成式:C11 H17 Br N2 O2
SMILES:CC[CH](C)[CH](NC(C)=O)C(=O)NCC#CBr
InChi:InChI=1S/C11H17BrN2O2/c1-4-8(2)10(14-9(3)15)11(16)13-7-5-6-12/h8,10H,4,7H2,1-3H3,(H,13,16)(H,14,15)/t8-,10-/m0/s1
定義日:2022-02-07
最終更新日:2022-11-18
公開日:2022-11-23
識別子（ID）:(2~{S},3~{S})-2-acetamido-~{N}-(3-bromanylprop-2-ynyl)-3-methyl-pentanamide
HWC
HWC
表記:3-azanyl-5-bromanyl-1-methyl-pyridin-2-one
組成式:C6 H7 Br N2 O
SMILES:CN1C=C(Br)C=C(N)C1=O
InChi:InChI=1S/C6H7BrN2O/c1-9-3-4(7)2-5(8)6(9)10/h2-3H,8H2,1H3
定義日:2022-02-07
最終更新日:2022-11-18
公開日:2022-11-23
識別子（ID）:3-azanyl-5-bromanyl-1-methyl-pyridin-2-one
I90
I90
表記:2-[2-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]-6-(3-nitrophenyl)pyridazin-3-one
組成式:C25 H20 N6 O3
SMILES:Cn1cc(cn1)c2cnc3ccc(CCN4N=C(C=CC4=O)c5cccc(c5)[N+]([O-])=O)cc3c2
InChi:InChI=1S/C25H20N6O3/c1-29-16-21(15-27-29)20-12-19-11-17(5-6-23(19)26-14-20)9-10-30-25(32)8-7-24(28-30)18-3-2-4-22(13-18)31(33)34/h2-8,11-16H,9-10H2,1H3
定義日:2022-06-17
最終更新日:2022-11-18
公開日:2022-11-23
識別子（ID）:2-[2-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]-6-(3-nitrophenyl)pyridazin-3-one
I94
I94
表記:~{N}-methyl-4-[1-[2-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]-6-oxidanylidene-pyridazin-3-yl]-2-(trifluoromethyl)benzamide
組成式:C28 H23 F3 N6 O2
SMILES:CNC(=O)c1ccc(cc1C(F)(F)F)C2=NN(CCc3ccc4ncc(cc4c3)c5cnn(C)c5)C(=O)C=C2
InChi:InChI=1S/C28H23F3N6O2/c1-32-27(39)22-5-4-18(13-23(22)28(29,30)31)25-7-8-26(38)37(35-25)10-9-17-3-6-24-19(11-17)12-20(14-33-24)21-15-34-36(2)16-21/h3-8,11-16H,9-10H2,1-2H3,(H,32,39)
定義日:2022-06-17
最終更新日:2022-11-18
公開日:2022-11-23
識別子（ID）:~{N}-methyl-4-[1-[2-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]-6-oxidanylidene-pyridazin-3-yl]-2-(trifluoromethyl)benzamide
IIS
IIS
表記:4-iodanylpyridin-2-amine
組成式:C5 H5 I N2
SMILES:Nc1cc(I)ccn1
InChi:InChI=1S/C5H5IN2/c6-4-1-2-8-5(7)3-4/h1-3H,(H2,7,8)
定義日:2022-03-22
最終更新日:2022-11-18
公開日:2022-11-23
識別子（ID）:4-iodanylpyridin-2-amine

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