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T4O
T4O
表記:4-(4-chloranyl-3-pyridin-2-yloxy-phenyl)-~{N}-(dimethylsulfamoyl)-7-methyl-1~{H}-indole-6-carboxamide
組成式:C23 H21 Cl N4 O4 S
SMILES:CN(C)[S](=O)(=O)NC(=O)c1cc(c2ccc(Cl)c(Oc3ccccn3)c2)c4cc[nH]c4c1C
InChi:InChI=1S/C23H21ClN4O4S/c1-14-17(23(29)27-33(30,31)28(2)3)13-18(16-9-11-26-22(14)16)15-7-8-19(24)20(12-15)32-21-6-4-5-10-25-21/h4-13,26H,1-3H3,(H,27,29)
定義日:2022-12-20
最終更新日:2024-01-05
公開日:2024-01-10
識別子（ID）:4-(4-chloranyl-3-pyridin-2-yloxy-phenyl)-~{N}-(dimethylsulfamoyl)-7-methyl-1~{H}-indole-6-carboxamide
T4X
T4X
表記:3-oxidanyl-5-[4-(trifluoromethyloxy)phenyl]benzoic acid
組成式:C14 H9 F3 O4
SMILES:OC(=O)c1cc(O)cc(c1)c2ccc(OC(F)(F)F)cc2
InChi:InChI=1S/C14H9F3O4/c15-14(16,17)21-12-3-1-8(2-4-12)9-5-10(13(19)20)7-11(18)6-9/h1-7,18H,(H,19,20)
定義日:2022-12-20
最終更新日:2024-01-05
公開日:2024-01-10
識別子（ID）:3-oxidanyl-5-[4-(trifluoromethyloxy)phenyl]benzoic acid
T5L
T5L
表記:(1~{R},2~{R})-cyclohexane-1,2-dicarboxylic acid
組成式:C8 H12 O4
SMILES:OC(=O)[CH]1CCCC[CH]1C(O)=O
InChi:InChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)/t5-,6-/m1/s1
定義日:2022-12-20
最終更新日:2024-01-05
公開日:2024-01-10
識別子（ID）:(1~{R},2~{R})-cyclohexane-1,2-dicarboxylic acid
WUI
WUI
表記:3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-1-[(1~{R})-1-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)pyridin-2-one
組成式:C26 H27 F3 N6 O
SMILES:C[CH]1C[C](C1)(c2cccc(c2)C3=CC(=CN([CH](C)c4cnn(C)c4)C3=O)C(F)(F)F)c5nncn5C
InChi:InChI=1S/C26H27F3N6O/c1-16-10-25(11-16,24-32-30-15-33(24)3)20-7-5-6-18(8-20)22-9-21(26(27,28)29)14-35(23(22)36)17(2)19-12-31-34(4)13-19/h5-9,12-17H,10-11H2,1-4H3/t16-,17-,25+/m1/s1
定義日:2023-10-13
最終更新日:2024-01-05
公開日:2024-01-10
識別子（ID）:3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-1-[(1~{R})-1-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)pyridin-2-one
WUQ
WUQ
表記:3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-5-(trifluoromethyl)-1~{H}-pyridin-2-one
組成式:C20 H19 F3 N4 O
SMILES:C[CH]1C[C](C1)(c2cccc(c2)C3=CC(=CNC3=O)C(F)(F)F)c4nncn4C
InChi:InChI=1S/C20H19F3N4O/c1-12-8-19(9-12,18-26-25-11-27(18)2)14-5-3-4-13(6-14)16-7-15(20(21,22)23)10-24-17(16)28/h3-7,10-12H,8-9H2,1-2H3,(H,24,28)/t12-,19+
定義日:2023-10-13
最終更新日:2024-01-05
公開日:2024-01-10
識別子（ID）:3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-5-(trifluoromethyl)-1~{H}-pyridin-2-one
T8K
T8K
表記:[1-[(3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-3-methyl-imidazol-1-ium-2-yl]-nitrooxy-tris(oxidanyl)ruthenium
組成式:C10 H19 N3 O11 Ru
SMILES:Cn1cc[n+]([CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)c1[Ru](O)(O)(O)O[N+]([O-])=O
InChi:InChI=1S/C10H16N2O5.NO3.3H2O.Ru/c1-11-2-3-12(5-11)10-9(16)8(15)7(14)6(4-13)17-10
別名:(4'~{R},6'~{S},7'~{S})-17'-fluoranyl-4',6'-dimethyl-13'-[(4~{S})-4-methyl-2-oxidanylidene-1,3-oxazolidin-3-yl]spiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione
定義日:2023-01-04
最終更新日:2024-01-05
公開日:2024-01-10
識別子（ID）:[1-[(3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-3-methyl-imidazol-1-ium-2-yl]-nitrooxy-tris(oxidanyl)ruthenium
WV8
WV8
表記:(2R,4S)-4-[(2S)-2-phenylbutyl]-1,3-oxazolidin-2-amine
組成式:C13 H18 N2 O
SMILES:CCC(CC1N=C(N)OC1)c1ccccc1
InChi:InChI=1S/C13H18N2O/c1-2-10(11-6-4-3-5-7-11)8-12-9-16-13(14)15-12/h3-7,10,12H,2,8-9H2,1H3,(H2,14,15)/t10-,12-/m0/s1
定義日:2023-10-16
最終更新日:2024-01-05
公開日:2024-01-10
識別子（ID）:(4S)-4-[(2S)-2-phenylbutyl]-4,5-dihydro-1,3-oxazol-2-amine
T9L
T9L
表記:(1,3-dimethylimidazol-1-ium-2-yl)-tetrakis(oxidanyl)ruthenium
組成式:C5 H12 N2 O4 Ru
SMILES:Cn1cc[n+](C)c1[Ru](O)(O)(O)O
InChi:InChI=1S/C5H8N2.4H2O.Ru/c1-6-3-4-7(2)5-6
定義日:2023-01-04
最終更新日:2024-01-05
公開日:2024-01-10
識別子（ID）:(1,3-dimethylimidazol-1-ium-2-yl)-tetrakis(oxidanyl)ruthenium
T9U
T9U
表記:(1,3-dimethyl-2~{H}-imidazol-2-yl)-oxidanyl-oxidanylidene-ruthenium
組成式:C5 H10 N2 O2 Ru
SMILES:CN1C=CN(C)C1[Ru](O)=O
InChi:InChI=1S/C5H9N2.H2O.O.Ru/c1-6-3-4-7(2)5-6
定義日:2023-01-04
最終更新日:2024-01-05
公開日:2024-01-10
識別子（ID）:(1,3-dimethyl-2~{H}-imidazol-2-yl)-oxidanyl-oxidanylidene-ruthenium
TO9
TO9
表記:(2~{R})-3-[3,4-bis(oxidanyl)phenyl]-2-oxidanyl-propanoic acid
組成式:C9 H10 O5
SMILES:O[CH](Cc1ccc(O)c(O)c1)C(O)=O
InChi:InChI=1S/C9H10O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8,10-12H,4H2,(H,13,14)/t8-/m1/s1
別名:Danshensu
定義日:2023-04-28
最終更新日:2024-01-05
公開日:2024-01-10
識別子（ID）:(2~{R})-3-[3,4-bis(oxidanyl)phenyl]-2-oxidanyl-propanoic acid
WX0
WX0
表記:1-methyl-5-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-(trifluoromethyl)-7H-pyrrolo[2,3-b]pyridin-6-one
組成式:C23 H22 F3 N5 O
SMILES:C[CH]1C[C](C1)(c2cccc(c2)C3=Cc4c(NC3=O)n(C)cc4C(F)(F)F)c5nncn5C
InChi:InChI=1S/C23H22F3N5O/c1-13-9-22(10-13,21-29-27-12-31(21)3)15-6-4-5-14(7-15)16-8-17-18(23(24,25)26)11-30(2)19(17)28-20(16)32/h4-8,11-13H,9-10H2,1-3H3,(H,28,32)/t13-,22+
定義日:2023-10-17
最終更新日:2024-01-05
公開日:2024-01-10
識別子（ID）:1-methyl-5-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-(trifluoromethyl)-7~{H}-pyrrolo[2,3-b]pyridin-6-one
R7O
R7O
表記:Gossypin
組成式:C21 H20 O13
SMILES:OC[CH]1O[CH](Oc2c(O)cc(O)c3C(=O)C(=C(Oc23)c4ccc(O)c(O)c4)O)[CH](O)[CH](O)[CH]1O
InChi:InChI=1S/C21H20O13/c22-5-11-13(27)15(29)17(31)21(32-11)34-19-10(26)4-9(25)12-14(28)16(30)18(33-20(12)19)6-1-2-7(23)8(24)3-6/h1-4,11,13,15,17,21-27,29-31H,5H2/t11-,13-,15+,17-,21+/m1/s1
別名:2-[3,4-bis(oxidanyl)phenyl]-8-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,5,7-tris(oxidanyl)chromen-4-one
定義日:2022-11-17
最終更新日:2024-01-05
公開日:2024-01-10
識別子（ID）:2-[3,4-bis(oxidanyl)phenyl]-8-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,5,7-tris(oxidanyl)chromen-4-one
UVF
UVF
表記:3-ethyl-7-(phenylmethyl)-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione
組成式:C22 H24 N6 O2
SMILES:CCN1C(=O)NC(=O)c2n(Cc3ccccc3)c(Cc4cn5CCCCc5n4)nc12
InChi:InChI=1S/C22H24N6O2/c1-2-27-20-19(21(29)25-22(27)30)28(13-15-8-4-3-5-9-15)18(24-20)12-16-14-26-11-7-6-10-17(26)23-16/h3-5,8-9,14H,2,6-7,10-13H2,1H3,(H,25,29,30)
定義日:2023-02-14
最終更新日:2024-01-05
公開日:2024-01-10
識別子（ID）:3-ethyl-7-(phenylmethyl)-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione
UVU
UVU
表記:3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione
組成式:C25 H24 N8 O2 S
SMILES:CCN1C(=O)NC(=O)c2n(Cc3ccc(cc3)c4ccn(C)n4)c(Cc5cn6cc(C)sc6n5)nc12
InChi:InChI=1S/C25H24N8O2S/c1-4-32-22-21(23(34)28-24(32)35)33(13-16-5-7-17(8-6-16)19-9-10-30(3)29-19)20(27-22)11-18-14-31-12-15(2)36-25(31)26-18/h5-10,12,14H,4,11,13H2,1-3H3,(H,28,34,35)
定義日:2023-02-14
最終更新日:2024-01-05
公開日:2024-01-10
識別子（ID）:3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione
W62
W62
表記:benzo[a]pyrene
組成式:C20 H12
SMILES:c1ccc2c(c1)cc3ccc4cccc5ccc2c3c45
InChi:InChI=1S/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H
定義日:2023-09-26
最終更新日:2024-01-05
公開日:2024-01-10
識別子（ID）:benzo[a]pyrene
UWC
UWC
表記:methyl (2~{S})-2-azanyl-3-[[3-[[3-ethyl-2,6-bis(oxidanylidene)-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purin-7-yl]methyl]phenyl]carbonylamino]propanoate
組成式:C27 H32 N8 O5
SMILES:CCN1C(=O)NC(=O)c2n(Cc3cccc(c3)C(=O)NC[CH](N)C(=O)OC)c(Cc4cn5CCCCc5n4)nc12
InChi:InChI=1S/C27H32N8O5/c1-3-34-23-22(25(37)32-27(34)39)35(21(31-23)12-18-15-33-10-5-4-9-20(33)30-18)14-16-7-6-8-17(11-16)24(36)29-13-19(28)26(38)40-2/h6-8,11,15,19H,3-5,9-10,12-14,28H2,1-2H3,(H,29,36)(H,32,37,39)/t19-/m0/s1
定義日:2023-02-14
最終更新日:2024-01-05
公開日:2024-01-10
識別子（ID）:methyl (2~{S})-2-azanyl-3-[[3-[[3-ethyl-2,6-bis(oxidanylidene)-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purin-7-yl]methyl]phenyl]carbonylamino]propanoate
UWL
UWL
表記:1-[(3~{S})-3-(4-chloranyl-2-fluoranyl-phenyl)-1,4,8-triazatricyclo[7.4.0.0^{2,7}]trideca-2(7),8-dien-4-yl]-2-(2-ethyl-6-methyl-pyridin-3-yl)oxy-ethanone
組成式:C26 H28 Cl F N4 O2
SMILES:CCc1nc(C)ccc1OCC(=O)N2CCc3nc4CCCCn4c3[CH]2c5ccc(Cl)cc5F
InChi:InChI=1S/C26H28ClFN4O2/c1-3-20-22(10-7-16(2)29-20)34-15-24(33)32-13-11-21-26(31-12-5-4-6-23(31)30-21)25(32)18-9-8-17(27)14-19(18)28/h7-10,14,25H,3-6,11-13,15H2,1-2H3/t25-/m0/s1
定義日:2023-02-14
最終更新日:2024-01-05
公開日:2024-01-10
識別子（ID）:1-[(3~{S})-3-(4-chloranyl-2-fluoranyl-phenyl)-1,4,8-triazatricyclo[7.4.0.0^{2,7}]trideca-2(7),8-dien-4-yl]-2-(2-ethyl-6-methyl-pyridin-3-yl)oxy-ethanone
UX3
UX3
表記:3-ethyl-7-[(4-phenylphenyl)methyl]-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione
組成式:C28 H28 N6 O2
SMILES:CCN1C(=O)NC(=O)c2n(Cc3ccc(cc3)c4ccccc4)c(Cc5cn6CCCCc6n5)nc12
InChi:InChI=1S/C28H28N6O2/c1-2-33-26-25(27(35)31-28(33)36)34(17-19-11-13-21(14-12-19)20-8-4-3-5-9-20)24(30-26)16-22-18-32-15-7-6-10-23(32)29-22/h3-5,8-9,11-14,18H,2,6-7,10,15-17H2,1H3,(H,31,35,36)
定義日:2023-02-14
最終更新日:2024-01-05
公開日:2024-01-10
識別子（ID）:3-ethyl-7-[(4-phenylphenyl)methyl]-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione
TE9
TE9
表記:delafloxacin
組成式:C18 H12 Cl F3 N4 O4
SMILES:Nc1nc(N2C=C(C(O)=O)C(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c23)c(F)cc1F
InChi:InChI=1S/C18H12ClF3N4O4/c19-12-13-7(1-9(20)14(12)25-3-6(27)4-25)15(28)8(18(29)30)5-26(13)17-11(22)2-10(21)16(23)24-17/h1-2,5-6,27H,3-4H2,(H2,23,24)(H,29,30)
別名:1-[6-azanyl-3,5-bis(fluoranyl)pyridin-2-yl]-8-chloranyl-6-fluoranyl-7-(3-oxidanylazetidin-1-yl)-4-oxidanylidene-quinoline-3-carboxylic acid
定義日:2023-01-05
最終更新日:2024-01-05
公開日:2024-01-10
識別子（ID）:1-[6-azanyl-3,5-bis(fluoranyl)pyridin-2-yl]-8-chloranyl-6-fluoranyl-7-(3-oxidanylazetidin-1-yl)-4-oxidanylidene-quinoline-3-carboxylic acid
UXC
UXC
表記:3-ethyl-8-[(2-methyl-5~{H}-imidazo[2,1-b][1,3]thiazol-6-yl)methyl]-7-(oxetan-3-ylmethyl)purine-2,6-dione
組成式:C18 H20 N6 O3 S
SMILES:CCN1C(=O)NC(=O)c2n(CC3COC3)c(Cc4cn5cc(C)sc5n4)nc12
InChi:InChI=1S/C18H20N6O3S/c1-3-23-15-14(16(25)21-17(23)26)24(6-11-8-27-9-11)13(20-15)4-12-7-22-5-10(2)28-18(22)19-12/h5,7,11H,3-4,6,8-9H2,1-2H3,(H,21,25,26)
定義日:2023-02-14
最終更新日:2024-01-05
公開日:2024-01-10
識別子（ID）:3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-7-(oxetan-3-ylmethyl)purine-2,6-dione
UXL
UXL
表記:7-(cyclobutylmethyl)-3-ethyl-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione
組成式:C20 H26 N6 O2
SMILES:CCN1C(=O)NC(=O)c2n(CC3CCC3)c(Cc4cn5CCCCc5n4)nc12
InChi:InChI=1S/C20H26N6O2/c1-2-25-18-17(19(27)23-20(25)28)26(11-13-6-5-7-13)16(22-18)10-14-12-24-9-4-3-8-15(24)21-14/h12-13H,2-11H2,1H3,(H,23,27,28)
定義日:2023-02-14
最終更新日:2024-01-05
公開日:2024-01-10
識別子（ID）:7-(cyclobutylmethyl)-3-ethyl-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione
TIX
TIX
表記:ailanthone
組成式:C20 H26 O7
SMILES:C[CH]1CC(=O)[CH](O)[C]2(C)[CH]1C[CH]3OC(=O)C[CH]4C(=C)[CH](O)[C]5(O)OC[C]34[CH]25
InChi:InChI=1S/C20H26O7/c1-8-4-12(21)16(24)18(3)10(8)5-13-19-7-26-20(25,17(18)19)15(23)9(2)11(19)6-14(22)27-13/h8,10-11,13,15-17,23-25H,2,4-7H2,1,3H3/t8-,10+,11+,13-,15-,16-,17-,18-,19-,20+/m1/s1
定義日:2023-01-05
最終更新日:2024-01-05
公開日:2024-01-10
QS0
QS0
表記:N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine
組成式:C24 H27 N7 O
SMILES:COc1cc(ccc1Nc2nccc(n2)c3cn(C)c4cnccc34)N5CCN(C)CC5
InChi:InChI=1S/C24H27N7O/c1-29-10-12-31(13-11-29)17-4-5-21(23(14-17)32-3)28-24-26-9-7-20(27-24)19-16-30(2)22-15-25-8-6-18(19)22/h4-9,14-16H,10-13H2,1-3H3,(H,26,27,28)
別名:N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine
定義日:2022-11-14
最終更新日:2024-01-05
公開日:2024-01-10
識別子（ID）:~{N}-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine
V5K
V5K
表記:propan-2-yl 1~{H}-pyrazole-3-carboxylate
組成式:C7 H10 N2 O2
SMILES:CC(C)OC(=O)c1cc[nH]n1
InChi:InChI=1S/C7H10N2O2/c1-5(2)11-7(10)6-3-4-8-9-6/h3-5H,1-2H3,(H,8,9)
定義日:2023-02-22
最終更新日:2024-01-05
公開日:2024-01-10
識別子（ID）:propan-2-yl 1~{H}-pyrazole-3-carboxylate
V60
V60
表記:~{N}-(2-methylpropyl)-1~{H}-pyrazole-3-carboxamide
組成式:C8 H13 N3 O
SMILES:CC(C)CNC(=O)c1cc[nH]n1
InChi:InChI=1S/C8H13N3O/c1-6(2)5-9-8(12)7-3-4-10-11-7/h3-4,6H,5H2,1-2H3,(H,9,12)(H,10,11)
定義日:2023-02-22
最終更新日:2024-01-05
公開日:2024-01-10
識別子（ID）:~{N}-(2-methylpropyl)-1~{H}-pyrazole-3-carboxamide

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件を2025-10-22に公開中

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