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A1BEY
A1BEY
表記:ethynyl-N-phenylpropiolamide-cobalamin
組成式:C71 H95 Co N14 O15 P
SMILES:C[CH](CNC(=O)CC[C]1(C)[CH](CC(N)=O)[CH]2[N+]3=C1C(=C4[CH](CCC(N)=O)C(C)(C)C5=[N+]4[Co]36(C#CC(=O)Nc7ccccc7)[N]8C(=C(C)C9=[N+]6C(=C5)[CH](CCC(N)=O)[C]9(C)CC(N)=O)[CH](CCC(N)=O)[C](C)(CC(N)=O)[C]28C)C)O[P](O)(=O)O[CH]%10[CH](O)[CH](O[CH]%10CO)n%11cnc%12cc(C)c(C)cc%11%12
InChi:InChI=1S/C62H90N13O14P.C9H6NO.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56
別名:[(2~{R},3~{S},4~{R},5~{S})-5-(5,6-dimethylbenzimidazol-1-yl)-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] 1-[3-[(3~{R},4~{R},5~{R},9~{S},14~{S},15~{S},19~{S},20~{S},21~{R})-4,15,20-tris(2-azanyl-2-oxidanylidene-ethyl)-9,14,19-tris(3-azanyl-3-oxidanylidene-propyl)-5,7,10,10,15,17,20,21-octamethyl-1-(3-oxidanylidene-3-phenylazanyl-prop-1-ynyl)-22-aza-2,23,24-triazonia-1$l^{5}-cobaltaoctacyclo[11.9.1.1^{1,8}.0^{2,6}.0^{3,21}.0^{16,23}.0^{18,22}.0^{11,24}]tetracosa-2(6),7,11(24),12,16(23),17-hexaen-5-yl]propanoylamino]propan-2-yl hydrogen phosphate
定義日:2024-11-01
最終更新日:2025-09-19
公開日:2025-09-24
識別子（ID）:[(2~{R},3~{S},4~{R},5~{S})-5-(5,6-dimethylbenzimidazol-1-yl)-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] 1-[3-[(3~{R},4~{R},5~{R},9~{S},14~{S},15~{S},19~{S},20~{S},21~{R})-4,15,20-tris(2-azanyl-2-oxidanylidene-ethyl)-9,14,19-tris(3-azanyl-3-oxidanylidene-propyl)-5,7,10,10,15,17,20,21-octamethyl-1-(3-oxidanylidene-3-phenylazanyl-prop-1-ynyl)-22-aza-2,23,24-triazonia-1$l^{5}-cobaltaoctacyclo[11.9.1.1^{1,8}.0^{2,6}.0^{3,21}.0^{16,23}.0^{18,22}.0^{11,24}]tetracosa-2(6),7,11(24),12,16(23),17-hexaen-5-yl]propanoylamino]propan-2-yl hydrogen phosphate
A1BEZ
A1BEZ
表記:ethynyl-N-ethylpropiolamide-cobalamin
組成式:C67 H95 Co N14 O15 P
SMILES:CCNC(=O)C#C[Co]123[N]4C5=C(C)C6=[N+]1C(=CC7=[N+]2C(=C(C)C8=[N+]3[CH]([CH](CC(N)=O)[C]8(C)CCC(=O)NC[CH](C)O[P](O)(=O)O[CH]9[CH](O)[CH](O[CH]9CO)n%10cnc%11cc(C)c(C)cc%10%11)[C]4(C)[C](C)(CC(N)=O)[CH]5CCC(N)=O)[CH](CCC(N)=O)C7(C)C)[CH](CCC(N)=O)[C]6(C)CC(N)=O
InChi:InChI=1S/C62H90N13O14P.C5H6NO.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56
別名:[(2~{R},3~{S},4~{R},5~{S})-5-(5,6-dimethylbenzimidazol-1-yl)-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] [(2~{R})-1-[3-[(3~{R},4~{R},5~{R},9~{S},14~{S},15~{S},19~{S},20~{S},21~{R},22~{R})-4,15,20-tris(2-azanyl-2-oxidanylidene-ethyl)-9,14,19-tris(3-azanyl-3-oxidanylidene-propyl)-1-[3-(ethylamino)-3-oxidanylidene-prop-1-ynyl]-5,7,10,10,15,17,20,21-octamethyl-22-aza-2,23,24-triazonia-1$l^{5}-cobaltaoctacyclo[11.9.1.1^{1,8}.0^{2,6}.0^{3,21}.0^{16,23}.0^{18,22}.0^{11,24}]tetracosa-2(6),7,11(24),12,16(23),17-hexaen-5-yl]propanoylamino]propan-2-yl] hydrogen phosphate
定義日:2024-11-01
最終更新日:2025-09-19
公開日:2025-09-24
識別子（ID）:[(2~{R},3~{S},4~{R},5~{S})-5-(5,6-dimethylbenzimidazol-1-yl)-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] [(2~{R})-1-[3-[(3~{R},4~{R},5~{R},9~{S},14~{S},15~{S},19~{S},20~{S},21~{R},22~{R})-4,15,20-tris(2-azanyl-2-oxidanylidene-ethyl)-9,14,19-tris(3-azanyl-3-oxidanylidene-propyl)-1-[3-(ethylamino)-3-oxidanylidene-prop-1-ynyl]-5,7,10,10,15,17,20,21-octamethyl-22-aza-2,23,24-triazonia-1$l^{5}-cobaltaoctacyclo[11.9.1.1^{1,8}.0^{2,6}.0^{3,21}.0^{16,23}.0^{18,22}.0^{11,24}]tetracosa-2(6),7,11(24),12,16(23),17-hexaen-5-yl]propanoylamino]propan-2-yl] hydrogen phosphate
A1BI7
A1BI7
表記:naphthalen-2-yl 3-[(3~{R},4~{R},5~{R},9~{S},14~{S},15~{S},19~{S},20~{S},21~{R})-4,15,20-tris(2-azanyl-2-oxidanylidene-ethyl)-9,14,19-tris(3-azanyl-3-oxidanylidene-propyl)-5-[3-[[(2~{R})-2-[[(2~{R},3~{S},4~{R},5~{S})-5-(5,6-dimethylbenzimidazol-1-yl)-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl]oxy-oxidanyl-phosphoryl]oxypropyl]amino]-3-oxidanylidene-propyl]-5,7,10,10,15,17,20,21-octamethyl-22-aza-2,23,24-triazonia-1$l^{5}-cobaltaoctacyclo[11.9.1.1^{1,8}.0^{2,6}.0^{3,21}.0^{16,23}.0^{18,22}.0^{11,24}]tetracosa-2(6),7,11(24),12,16(23),17-hexaen-1-yl]prop-2-ynoate
組成式:C75 H96 Co N13 O16 P
SMILES:C[CH](CNC(=O)CC[C]1(C)[CH](CC(N)=O)[CH]2[N+]3=C1C(=C4[CH](CCC(N)=O)C(C)(C)C5=[N+]4[Co]36(C#CC(=O)Oc7ccc8ccccc8c7)[N]9C(=C(C)C%10=[N+]6C(=C5)[CH](CCC(N)=O)[C]%10(C)CC(N)=O)[CH](CCC(N)=O)[C](C)(CC(N)=O)[C]29C)C)O[P](O)(=O)O[CH]%11[CH](O)[CH](O[CH]%11CO)n%12cnc%13cc(C)c(C)cc%12%13
InChi:InChI=1S/C62H90N13O14P.C13H7O2.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56
定義日:2024-12-05
最終更新日:2025-09-19
公開日:2025-09-24
識別子（ID）:naphthalen-2-yl 3-[(3~{R},4~{R},5~{R},9~{S},14~{S},15~{S},19~{S},20~{S},21~{R})-4,15,20-tris(2-azanyl-2-oxidanylidene-ethyl)-9,14,19-tris(3-azanyl-3-oxidanylidene-propyl)-5-[3-[[(2~{R})-2-[[(2~{R},3~{S},4~{R},5~{S})-5-(5,6-dimethylbenzimidazol-1-yl)-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl]oxy-oxidanyl-phosphoryl]oxypropyl]amino]-3-oxidanylidene-propyl]-5,7,10,10,15,17,20,21-octamethyl-22-aza-2,23,24-triazonia-1$l^{5}-cobaltaoctacyclo[11.9.1.1^{1,8}.0^{2,6}.0^{3,21}.0^{16,23}.0^{18,22}.0^{11,24}]tetracosa-2(6),7,11(24),12,16(23),17-hexaen-1-yl]prop-2-ynoate
A1BIU
A1BIU
表記:(2S)-amino(4-chlorophenyl)acetic acid
組成式:C8 H8 Cl N O2
SMILES:NC(c1ccc(Cl)cc1)C(=O)O
InChi:InChI=1S/C8H8ClNO2/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7H,10H2,(H,11,12)/t7-/m0/s1
定義日:2024-12-01
最終更新日:2025-09-19
公開日:2025-09-24
識別子（ID）:(2S)-amino(4-chlorophenyl)acetic acid
A1BIY
A1BIY
表記:(2S)-2-amino-2-(4-chlorophenyl)-N-methylacetamide
組成式:C9 H11 Cl N2 O
SMILES:NC(c1ccc(Cl)cc1)C(=O)NC
InChi:InChI=1S/C9H11ClN2O/c1-12-9(13)8(11)6-2-4-7(10)5-3-6/h2-5,8H,11H2,1H3,(H,12,13)/t8-/m0/s1
定義日:2024-12-02
最終更新日:2025-09-19
公開日:2025-09-24
識別子（ID）:(2S)-2-amino-2-(4-chlorophenyl)-N-methylacetamide
A1BKV
A1BKV
表記:N-[(2S)-1-{2-(dichloroacetyl)-2-[(2-oxo-1,2-dihydropyridin-3-yl)methyl]hydrazin-1-yl}-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
組成式:C24 H27 Cl2 N5 O5
SMILES:O=C1NC=CC=C1CN(NC(=O)C(CC(C)C)NC(=O)c1cc2c(OC)cccc2[NH]1)C(=O)C(Cl)Cl
InChi:InChI=1S/C24H27Cl2N5O5/c1-13(2)10-17(29-22(33)18-11-15-16(28-18)7-4-8-19(15)36-3)23(34)30-31(24(35)20(25)26)12-14-6-5-9-27-21(14)32/h4-9,11,13,17,20,28H,10,12H2,1-3H3,(H,27,32)(H,29,33)(H,30,34)/t17-/m0/s1
定義日:2024-12-10
最終更新日:2025-09-19
公開日:2025-09-24
識別子（ID）:N-[(2S)-1-{2-(dichloroacetyl)-2-[(2-oxo-1,2-dihydropyridin-3-yl)methyl]hydrazin-1-yl}-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide (non-preferred name)
A1BMZ
A1BMZ
表記:N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-(2-octanamidoethyl)-beta-alaninamide
組成式:C19 H38 N3 O8 P
SMILES:O=P(O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCNC(=O)CCCCCCC
InChi:InChI=1S/C19H38N3O8P/c1-4-5-6-7-8-9-15(23)20-12-13-21-16(24)10-11-22-18(26)17(25)19(2,3)14-30-31(27,28)29/h17,25H,4-14H2,1-3H3,(H,20,23)(H,21,24)(H,22,26)(H2,27,28,29)/t17-/m0/s1
定義日:2024-12-24
最終更新日:2025-09-19
公開日:2025-09-24
識別子（ID）:N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-(2-octanamidoethyl)-beta-alaninamide
A1CTD
A1CTD
表記:(3P)-6-(1-methylpiperidin-4-yl)-3-(naphthalen-2-yl)-4-(pyridin-4-yl)pyridazine
組成式:C25 H24 N4
SMILES:CN1CCC(CC1)c1nnc(c2cc3ccccc3cc2)c(c1)c1ccncc1
InChi:InChI=1S/C25H24N4/c1-29-14-10-20(11-15-29)24-17-23(19-8-12-26-13-9-19)25(28-27-24)22-7-6-18-4-2-3-5-21(18)16-22/h2-9,12-13,16-17,20H,10-11,14-15H2,1H3
定義日:2025-09-12
最終更新日:2025-09-19
公開日:2025-09-24
識別子（ID）:(3P)-6-(1-methylpiperidin-4-yl)-3-(naphthalen-2-yl)-4-(pyridin-4-yl)pyridazine
A1D6Z
A1D6Z
表記:methyl 3-[4-[3-[[3-[(1-ethylsulfonylpiperidin-4-yl)carbamoyl]-1~{H}-pyrazol-4-yl]carbamoyl]-2,4-bis(fluoranyl)phenyl]piperidin-1-yl]-3-oxidanylidene-propanoate
組成式:C27 H34 F2 N6 O7 S
SMILES:CC[S](=O)(=O)N1CCC(CC1)NC(=O)c2n[nH]cc2NC(=O)c3c(F)ccc(C4CCN(CC4)C(=O)CC(=O)OC)c3F
InChi:InChI=1S/C27H34F2N6O7S/c1-3-43(40,41)35-12-8-17(9-13-35)31-27(39)25-20(15-30-33-25)32-26(38)23-19(28)5-4-18(24(23)29)16-6-10-34(11-7-16)21(36)14-22(37)42-2/h4-5,15-17H,3,6-14H2,1-2H3,(H,30,33)(H,31,39)(H,32,38)
定義日:2024-03-22
最終更新日:2025-09-19
公開日:2025-09-24
識別子（ID）:methyl 3-[4-[3-[[3-[(1-ethylsulfonylpiperidin-4-yl)carbamoyl]-1~{H}-pyrazol-4-yl]carbamoyl]-2,4-bis(fluoranyl)phenyl]piperidin-1-yl]-3-oxidanylidene-propanoate
A1ECD
A1ECD
表記:1-ethyl-3-[3-[4-[(5-methanoyl-4-methoxy-2-phenyl-imidazol-1-yl)methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonyl-urea
組成式:C29 H32 N4 O5 S2
SMILES:CCNC(=O)N[S](=O)(=O)c1sc(CC(C)C)cc1c2ccc(Cn3c(C=O)c(OC)nc3c4ccccc4)cc2
InChi:InChI=1S/C29H32N4O5S2/c1-5-30-29(35)32-40(36,37)28-24(16-23(39-28)15-19(2)3)21-13-11-20(12-14-21)17-33-25(18-34)27(38-4)31-26(33)22-9-7-6-8-10-22/h6-14,16,18-19H,5,15,17H2,1-4H3,(H2,30,32,35)
定義日:2024-09-25
最終更新日:2025-09-19
公開日:2025-09-24
識別子（ID）:1-ethyl-3-[3-[4-[(5-methanoyl-4-methoxy-2-phenyl-imidazol-1-yl)methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonyl-urea
A1EIM
A1EIM
表記:methyl (4aS,6aR,6bS,8aR,12aS,14aS,14bS}-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-bis(oxidanylidene)-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate
組成式:C32 H43 N O4
SMILES:COC(=O)[C]12CCC(C)(C)C[CH]1[CH]3C(=O)C=C4[C](C)(CC[CH]5C(C)(C)C(=O)C(=C[C]45C)C#N)[C]3(C)CC2
InChi:InChI=1S/C32H43NO4/c1-27(2)11-13-32(26(36)37-8)14-12-31(7)24(20(32)17-27)21(34)15-23-29(5)16-19(18-33)25(35)28(3,4)22(29)9-10-30(23,31)6/h15-16,20,22,24H,9-14,17H2,1-8H3/t20-,22-,24+,29-,30+,31+,32-/m0/s1
別名:methyl (4aS,6aR,6bS,8aR,12aS,14aS,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate
定義日:2024-12-27
最終更新日:2025-09-19
公開日:2025-09-24
識別子（ID）:methyl (4~{a}~{S},6~{a}~{R},6~{b}~{S},8~{a}~{R},12~{a}~{S},14~{a}~{S},14~{b}~{S})-11-cyano-2,2,6~{a},6~{b},9,9,12~{a}-heptamethyl-10,14-bis(oxidanylidene)-1,3,4,5,6,7,8,8~{a},14~{a},14~{b}-decahydropicene-4~{a}-carboxylate
A1EM2
A1EM2
表記:N-[(4-chloranyl-2-propan-2-yloxy-phenyl)methyl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
組成式:C21 H20 Cl N5 O
SMILES:CC(C)Oc1cc(Cl)ccc1CNc2cc(nc3ncnn23)c4ccccc4
InChi:InChI=1S/C21H20ClN5O/c1-14(2)28-19-10-17(22)9-8-16(19)12-23-20-11-18(15-6-4-3-5-7-15)26-21-24-13-25-27(20)21/h3-11,13-14,23H,12H2,1-2H3
別名:AF64394
定義日:2025-03-17
最終更新日:2025-09-19
公開日:2025-09-24
識別子（ID）:~{N}-[(4-chloranyl-2-propan-2-yloxy-phenyl)methyl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
A1EM3
A1EM3
表記:[(2R)-3-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-2-decanoyloxy-propyl] dodecanoate
組成式:C27 H54 N O8 P
SMILES:CCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCCN)OC(=O)CCCCCCCCC
InChi:InChI=1S/C27H54NO8P/c1-3-5-7-9-11-12-14-15-17-19-26(29)33-23-25(24-35-37(31,32)34-22-21-28)36-27(30)20-18-16-13-10-8-6-4-2/h25H,3-24,28H2,1-2H3,(H,31,32)/t25-/m1/s1
定義日:2025-03-17
最終更新日:2025-09-19
公開日:2025-09-24
識別子（ID）:[(2~{R})-3-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-2-decanoyloxy-propyl] dodecanoate
A1EN6
A1EN6
表記:1,3-bis(oxidanyl)propan-2-yl [(2~{R},3~{S},4~{S},5~{R})-2-(hydroxymethyl)-3,5,6-tris(oxidanyl)oxan-4-yl] hydrogen phosphate
組成式:C9 H19 O11 P
SMILES:OCC(CO)O[P](O)(=O)O[CH]1[CH](O)[CH](O)O[CH](CO)[CH]1O
InChi:InChI=1S/C9H19O11P/c10-1-4(2-11)19-21(16,17)20-8-6(13)5(3-12)18-9(15)7(8)14/h4-15H,1-3H2,(H,16,17)/t5-,6+,7-,8+,9?/m1/s1
定義日:2025-03-26
最終更新日:2025-09-19
公開日:2025-09-24
識別子（ID）:1,3-bis(oxidanyl)propan-2-yl [(2~{R},3~{S},4~{S},5~{R})-2-(hydroxymethyl)-3,5,6-tris(oxidanyl)oxan-4-yl] hydrogen phosphate
A1EPE
A1EPE
表記:~{N}-[1-methyl-3-[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-5~{H}-pyrrolo[2,3-b]pyrazin-7-yl]indol-6-yl]propanamide
組成式:C27 H30 N8 O2
SMILES:CCC(=O)Nc1ccc2c(c1)n(C)cc2c3c[nH]c4ncc(nc34)c5cnn(CCN6CCOCC6)c5
InChi:InChI=1S/C27H30N8O2/c1-3-25(36)31-19-4-5-20-22(17-33(2)24(20)12-19)21-14-28-27-26(21)32-23(15-29-27)18-13-30-35(16-18)7-6-34-8-10-37-11-9-34/h4-5,12-17H,3,6-11H2,1-2H3,(H,28,29)(H,31,36)
定義日:2025-04-18
最終更新日:2025-09-19
公開日:2025-09-24
識別子（ID）:~{N}-[1-methyl-3-[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-5~{H}-pyrrolo[2,3-b]pyrazin-7-yl]indol-6-yl]propanamide
A1EPF
A1EPF
表記:~{N}-[1-methyl-3-[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]quinoxalin-5-yl]indol-6-yl]propanamide
組成式:C29 H31 N7 O2
SMILES:CCC(=O)Nc1ccc2c(c1)n(C)cc2c3cccc4ncc(nc34)c5cnn(CCN6CCOCC6)c5
InChi:InChI=1S/C29H31N7O2/c1-3-28(37)32-21-7-8-22-24(19-34(2)27(22)15-21)23-5-4-6-25-29(23)33-26(17-30-25)20-16-31-36(18-20)10-9-35-11-13-38-14-12-35/h4-8,15-19H,3,9-14H2,1-2H3,(H,32,37)
定義日:2025-04-18
最終更新日:2025-09-19
公開日:2025-09-24
識別子（ID）:~{N}-[1-methyl-3-[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]quinoxalin-5-yl]indol-6-yl]propanamide
A1EQ8
A1EQ8
表記:icosan-1-ol
組成式:C20 H42 O
SMILES:CCCCCCCCCCCCCCCCCCCCO
InChi:InChI=1S/C20H42O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21/h21H,2-20H2,1H3
定義日:2025-06-04
最終更新日:2025-09-19
公開日:2025-09-24
識別子（ID）:icosan-1-ol
A1I88
A1I88
表記:5-[[2,2-bis(fluoranyl)-1,3-benzodioxol-5-yl]methylamino]-3-fluoranyl-1-(2-hydroxyethyl)-6~{H}-pyrazolo[4,3-d]pyrimidin-7-one
組成式:C15 H12 F3 N5 O4
SMILES:OCCn1nc(F)c2N=C(NCc3ccc4OC(F)(F)Oc4c3)NC(=O)c12
InChi:InChI=1S/C15H12F3N5O4/c16-12-10-11(23(22-12)3-4-24)13(25)21-14(20-10)19-6-7-1-2-8-9(5-7)27-15(17,18)26-8/h1-2,5,24H,3-4,6H2,(H2,19,20,21,25)
定義日:2025-03-28
最終更新日:2025-09-19
公開日:2025-09-24
識別子（ID）:5-[[2,2-bis(fluoranyl)-1,3-benzodioxol-5-yl]methylamino]-3-fluoranyl-1-(2-hydroxyethyl)-6~{H}-pyrazolo[4,3-d]pyrimidin-7-one
A1JA0
A1JA0
表記:4-[6-methoxy-5-[[6-methoxy-2-(4-oxidanyl-4-oxidanylidene-butanoyl)-1-benzothiophen-5-yl]sulfanylmethylsulfanyl]-1-benzothiophen-2-yl]-4-oxidanylidene-butanoic acid
組成式:C27 H24 O8 S4
SMILES:COc1cc2sc(cc2cc1SCSc3cc4cc(sc4cc3OC)C(=O)CCC(O)=O)C(=O)CCC(O)=O
InChi:InChI=1S/C27H24O8S4/c1-34-18-11-20-14(7-22(38-20)16(28)3-5-26(30)31)9-24(18)36-13-37-25-10-15-8-23(17(29)4-6-27(32)33)39-21(15)12-19(25)35-2/h7-12H,3-6,13H2,1-2H3,(H,30,31)(H,32,33)
定義日:2025-04-14
最終更新日:2025-09-19
公開日:2025-09-24
識別子（ID）:4-[6-methoxy-5-[[6-methoxy-2-(4-oxidanyl-4-oxidanylidene-butanoyl)-1-benzothiophen-5-yl]sulfanylmethylsulfanyl]-1-benzothiophen-2-yl]-4-oxidanylidene-butanoic acid
A1JD4
A1JD4
表記:(3~{S})-13-[(1~{S})-1-(2-methylquinolin-7-yl)ethoxy]-11-oxidanyl-5-oxa-1,8-diazatricyclo[8.4.0.0^{3,8}]tetradeca-10,13-diene-9,12-dione
組成式:C23 H23 N3 O5
SMILES:C[CH](OC1=CN2C[CH]3COCCN3C(=O)C2=C(O)C1=O)c4ccc5ccc(C)nc5c4
InChi:InChI=1S/C23H23N3O5/c1-13-3-4-15-5-6-16(9-18(15)24-13)14(2)31-19-11-25-10-17-12-30-8-7-26(17)23(29)20(25)22(28)21(19)27/h3-6,9,11,14,17,28H,7-8,10,12H2,1-2H3/t14-,17-/m0/s1
定義日:2025-05-29
最終更新日:2025-09-19
公開日:2025-09-24
識別子（ID）:(3~{S})-13-[(1~{S})-1-(2-methylquinolin-7-yl)ethoxy]-11-oxidanyl-5-oxa-1,8-diazatricyclo[8.4.0.0^{3,8}]tetradeca-10,13-diene-9,12-dione
A1JED
A1JED
表記:2-methyl-9-oxidanyl-6-(phenylmethyl)-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
組成式:C15 H15 N3 O3
SMILES:CN1CCN2C(=NC(=O)C(=C2C1=O)O)Cc3ccccc3
InChi:InChI=1S/C15H15N3O3/c1-17-7-8-18-11(9-10-5-3-2-4-6-10)16-14(20)13(19)12(18)15(17)21/h2-6,19H,7-9H2,1H3
定義日:2025-06-03
最終更新日:2025-09-19
公開日:2025-09-24
識別子（ID）:2-methyl-9-oxidanyl-6-(phenylmethyl)-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
A1JFJ
A1JFJ
表記:2-[(2~{E})-2-[1-(4-aminophenyl)ethylidene]hydrazinyl]-6-methyl-1~{H}-pyrimidin-4-one
組成式:C13 H15 N5 O
SMILES:CC1=CC(=O)N=C(NN=C(C)c2ccc(N)cc2)N1
InChi:InChI=1S/C13H15N5O/c1-8-7-12(19)16-13(15-8)18-17-9(2)10-3-5-11(14)6-4-10/h3-7H,14H2,1-2H3,(H2,15,16,18,19)/b17-9+
定義日:2025-06-04
最終更新日:2025-09-19
公開日:2025-09-24
識別子（ID）:2-[(2~{E})-2-[1-(4-aminophenyl)ethylidene]hydrazinyl]-6-methyl-1~{H}-pyrimidin-4-one
A1JI6
A1JI6
表記:[(2~{E},6~{E},10~{E},14~{E})-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaenyl]sulfanyl-phosphonooxy-phosphinic acid
組成式:C25 H44 O6 P2 S
SMILES:CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCS[P](O)(=O)O[P](O)(O)=O
InChi:InChI=1S/C25H44O6P2S/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-34-33(29,30)31-32(26,27)28/h11,13,15,17,19H,7-10,12,14,16,18,20H2,1-6H3,(H,29,30)(H2,26,27,28)/b22-13+,23-15+,24-17+,25-19+
定義日:2025-06-30
最終更新日:2025-09-19
公開日:2025-09-24
識別子（ID）:[(2~{E},6~{E},10~{E},14~{E})-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaenyl]sulfanyl-phosphonooxy-phosphinic acid
A1LZR
A1LZR
表記:2-[7-[(3-bromophenyl)methoxy]-4,8-dimethyl-2-oxidanylidene-chromen-3-yl]ethanoic acid
組成式:C20 H17 Br O5
SMILES:Cc1c(OCc2cccc(Br)c2)ccc3C(=C(CC(O)=O)C(=O)Oc13)C
InChi:InChI=1S/C20H17BrO5/c1-11-15-6-7-17(25-10-13-4-3-5-14(21)8-13)12(2)19(15)26-20(24)16(11)9-18(22)23/h3-8H,9-10H2,1-2H3,(H,22,23)
定義日:2024-03-28
最終更新日:2025-09-19
公開日:2025-09-24
識別子（ID）:2-[7-[(3-bromophenyl)methoxy]-4,8-dimethyl-2-oxidanylidene-chromen-3-yl]ethanoic acid
A1MAL
A1MAL
表記:[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-4-methylsulfanyl-butanoyl]sulfamate
組成式:C15 H23 N7 O7 S2
SMILES:CSCC[CH](N)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
InChi:InChI=1S/C15H23N7O7S2/c1-30-3-2-7(16)14(25)21-31(26,27)28-4-8-10(23)11(24)15(29-8)22-6-20-9-12(17)18-5-19-13(9)22/h5-8,10-11,15,23-24H,2-4,16H2,1H3,(H,21,25)(H2,17,18,19)/t7-,8+,10+,11+,15+/m0/s1
別名:sulfamate analog of methionyl adenylate (Met-AMS)
定義日:2025-07-01
最終更新日:2025-09-19
公開日:2025-09-24
識別子（ID）:[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-4-methylsulfanyl-butanoyl]sulfamate

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件を2025-10-15に公開中

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