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TQR
TQR
表記:4-azanyl-1-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)thiolan-2-yl]pyrimidin-2-one
組成式:C9 H13 N3 O4 S
SMILES:NC1=NC(=O)N(C=C1)[CH]2S[CH](CO)[CH](O)[CH]2O
InChi:InChI=1S/C9H13N3O4S/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1
定義日:2023-04-29
最終更新日:2024-04-19
公開日:2024-04-24
識別子（ID）:4-azanyl-1-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)thiolan-2-yl]pyrimidin-2-one
TT9
TT9
表記:[(2~{S},3~{S},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-(hydroxymethyl)-3,4-bis(oxidanyl)thiolan-2-yl] phosphono hydrogen phosphate
組成式:C9 H15 N3 O11 P2 S
SMILES:NC1=NC(=O)N(C=C1)[CH]2S[C](CO)(O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]2O
InChi:InChI=1S/C9H15N3O11P2S/c10-4-1-2-12(8(16)11-4)7-5(14)6(15)9(3-13,26-7)22-25(20,21)23-24(17,18)19/h1-2,5-7,13-15H,3H2,(H,20,21)(H2,10,11,16)(H2,17,18,19)/t5-,6+,7-,9+/m1/s1
定義日:2023-04-29
最終更新日:2024-04-19
公開日:2024-04-24
識別子（ID）:[(2~{S},3~{S},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-(hydroxymethyl)-3,4-bis(oxidanyl)thiolan-2-yl] phosphono hydrogen phosphate
TV0
TV0
表記:4-azanyl-1-[(2~{R},3~{R},4~{S},5~{S})-5-(hydroxymethyl)-3,4,5-tris(oxidanyl)thiolan-2-yl]pyrimidin-2-one
組成式:C9 H13 N3 O5 S
SMILES:NC1=NC(=O)N(C=C1)[CH]2S[C](O)(CO)[CH](O)[CH]2O
InChi:InChI=1S/C9H13N3O5S/c10-4-1-2-12(8(16)11-4)7-5(14)6(15)9(17,3-13)18-7/h1-2,5-7,13-15,17H,3H2,(H2,10,11,16)/t5-,6+,7-,9+/m1/s1
定義日:2023-04-29
最終更新日:2024-04-19
公開日:2024-04-24
識別子（ID）:4-azanyl-1-[(2~{R},3~{R},4~{S},5~{S})-5-(hydroxymethyl)-3,4,5-tris(oxidanyl)thiolan-2-yl]pyrimidin-2-one
TW3
TW3
表記:~{S}-[2-[3-[[(2~{R})-4-[[[(2~{S},3~{S},4~{S},5~{S})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] 3-methylbut-2-enethioate
組成式:C26 H42 N7 O17 P3 S
SMILES:CC(C)=CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
InChi:InChI=1S/C26H42N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h9,12-13,15,19-21,25,36-37H,5-8,10-11H2,1-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,19-,20+,21-,25-/m0/s1
定義日:2023-05-09
最終更新日:2024-04-19
公開日:2024-04-24
識別子（ID）:~{S}-[2-[3-[[(2~{R})-4-[[[(2~{S},3~{S},4~{S},5~{S})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] 3-methylbut-2-enethioate
VI1
VI1
表記:(1R,2R)-2-{[3-(methoxycarbonyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl]carbamoyl}cyclohexane-1-carboxylic acid
組成式:C20 H27 N O5 S
SMILES:O=C(O)C1CCCCC1C(=O)Nc1sc2CCCCCCc2c1C(=O)OC
InChi:InChI=1S/C20H27NO5S/c1-26-20(25)16-14-10-4-2-3-5-11-15(14)27-18(16)21-17(22)12-8-6-7-9-13(12)19(23)24/h12-13H,2-11H2,1H3,(H,21,22)(H,23,24)/t12-,13-/m1/s1
定義日:2023-09-12
最終更新日:2024-04-19
公開日:2024-04-24
識別子（ID）:(1R,2R)-2-{[3-(methoxycarbonyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl]carbamoyl}cyclohexane-1-carboxylic acid
JMR
JMR
表記:1-(2-bromo-4-chlorophenyl)-N-{(3S)-1-[(E)-iminomethyl]pyrrolidin-3-yl}methanesulfonamide
組成式:C12 H15 Br Cl N3 O2 S
SMILES:N=CN1CCC(NS(=O)(=O)Cc2ccc(Cl)cc2Br)C1
InChi:InChI=1S/C12H15BrClN3O2S/c13-12-5-10(14)2-1-9(12)7-20(18,19)16-11-3-4-17(6-11)8-15/h1-2,5,8,11,15-16H,3-4,6-7H2/b15-8-/t11-/m0/s1
定義日:2023-08-08
最終更新日:2024-04-19
公開日:2024-04-24
識別子（ID）:1-(2-bromo-4-chlorophenyl)-N-{(3S)-1-[(Z)-iminomethyl]pyrrolidin-3-yl}methanesulfonamide
VY8
VY8
表記:1-[2-(dimethylamino)ethyl]-3-(2-methoxyphenyl)thiourea
組成式:C12 H19 N3 O S
SMILES:COc1ccccc1NC(=S)NCCN(C)C
InChi:InChI=1S/C12H19N3OS/c1-15(2)9-8-13-12(17)14-10-6-4-5-7-11(10)16-3/h4-7H,8-9H2,1-3H3,(H2,13,14,17)
定義日:2023-04-13
最終更新日:2024-04-19
公開日:2024-04-24
識別子（ID）:1-[2-(dimethylamino)ethyl]-3-(2-methoxyphenyl)thiourea
TF9
TF9
表記:1-cyclohexyl-3-(4-ethanoylphenyl)sulfonyl-urea
組成式:C15 H20 N2 O4 S
SMILES:CC(=O)c1ccc(cc1)[S](=O)(=O)NC(=O)NC2CCCCC2
InChi:InChI=1S/C15H20N2O4S/c1-11(18)12-7-9-14(10-8-12)22(20,21)17-15(19)16-13-5-3-2-4-6-13/h7-10,13H,2-6H2,1H3,(H2,16,17,19)
別名:acetohexamide
定義日:2023-04-21
最終更新日:2024-04-19
公開日:2024-04-24
識別子（ID）:1-cyclohexyl-3-(4-ethanoylphenyl)sulfonyl-urea
IQM
IQM
表記:5-fluoro-2-{4-[(methylamino)methyl]phenyl}-1-benzofuran-7-carboxamide
組成式:C17 H15 F N2 O2
SMILES:NC(=O)c1cc(F)cc2cc(oc12)c1ccc(CNC)cc1
InChi:InChI=1S/C17H15FN2O2/c1-20-9-10-2-4-11(5-3-10)15-7-12-6-13(18)8-14(17(19)21)16(12)22-15/h2-8,20H,9H2,1H3,(H2,19,21)
定義日:2023-08-02
最終更新日:2024-04-19
公開日:2024-04-24
識別子（ID）:5-fluoro-2-{4-[(methylamino)methyl]phenyl}-1-benzofuran-7-carboxamide
WRC
WRC
表記:N-[(1R)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)ethyl]-3,3-dimethylbutanamide
組成式:C20 H21 F3 N2 O3
SMILES:Fc1cc(cc(F)c1F)c1ccc(cc1)C(NC(=O)CC(C)(C)C)C(=O)NO
InChi:InChI=1S/C20H21F3N2O3/c1-20(2,3)10-16(26)24-18(19(27)25-28)12-6-4-11(5-7-12)13-8-14(21)17(23)15(22)9-13/h4-9,18,28H,10H2,1-3H3,(H,24,26)(H,25,27)/t18-/m1/s1
定義日:2023-05-17
最終更新日:2024-04-19
公開日:2024-04-24
識別子（ID）:N-[(1R)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)ethyl]-3,3-dimethylbutanamide
WVQ
WVQ
表記:N-[(5E)-2-amino-5-(formylimino)-6-oxo-5,6-dihydropyrimidin-4-yl]-2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosylamine
組成式:C10 H14 N5 O8 P
SMILES:O=P(O)(O)OCC1OC(NC2=NC(N)=NC(=O)C/2=NC=O)CC1O
InChi:InChI=1S/C10H14N5O8P/c11-10-14-8(7(12-3-16)9(18)15-10)13-6-1-4(17)5(23-6)2-22-24(19,20)21/h3-6,17H,1-2H2,(H2,19,20,21)(H3,11,13,14,15,18)/b12-7+/t4-,5+,6+/m0/s1
定義日:2023-10-16
最終更新日:2024-04-19
公開日:2024-04-24
識別子（ID）:N-[(5E)-2-amino-5-(formylimino)-6-oxo-5,6-dihydropyrimidin-4-yl]-2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosylamine
WXU
WXU
表記:3-hydroxy-3-methyl-2-oxobutanoic acid
組成式:C5 H8 O4
SMILES:O=C(O)C(=O)C(C)(C)O
InChi:InChI=1S/C5H8O4/c1-5(2,9)3(6)4(7)8/h9H,1-2H3,(H,7,8)
定義日:2023-05-22
最終更新日:2024-04-19
公開日:2024-04-24
識別子（ID）:3-hydroxy-3-methyl-2-oxobutanoic acid
X9W
X9W
表記:(2R)-(dimethylphosphoryl)(hydroxy)acetic acid
組成式:C4 H9 O4 P
SMILES:O=C(O)C(O)P(C)(C)=O
InChi:InChI=1S/C4H9O4P/c1-9(2,8)4(7)3(5)6/h4,7H,1-2H3,(H,5,6)/t4-/m1/s1
定義日:2023-10-26
最終更新日:2024-04-19
公開日:2024-04-24
識別子（ID）:(2R)-(dimethylphosphoryl)(hydroxy)acetic acid
XAI
XAI
表記:(2R)-2,3-dihydroxy-3-methylbutanoic acid
組成式:C5 H10 O4
SMILES:O=C(O)C(O)C(C)(C)O
InChi:InChI=1S/C5H10O4/c1-5(2,9)3(6)4(7)8/h3,6,9H,1-2H3,(H,7,8)/t3-/m0/s1
定義日:2023-10-26
最終更新日:2024-04-19
公開日:2024-04-24
識別子（ID）:(2R)-2,3-dihydroxy-3-methylbutanoic acid
XIU
XIU
表記:2-(benzotriazol-1-yl)-~{N}-[(3-chlorophenyl)methyl]-~{N}-[4-(1~{H}-imidazol-5-yl)phenyl]ethanamide
組成式:C24 H19 Cl N6 O
SMILES:Clc1cccc(CN(C(=O)Cn2nnc3ccccc23)c4ccc(cc4)c5[nH]cnc5)c1
InChi:InChI=1S/C24H19ClN6O/c25-19-5-3-4-17(12-19)14-30(20-10-8-18(9-11-20)22-13-26-16-27-22)24(32)15-31-23-7-2-1-6-21(23)28-29-31/h1-13,16H,14-15H2,(H,26,27)
別名:CCF0058981
定義日:2023-11-03
最終更新日:2024-04-12
公開日:2024-04-17
識別子（ID）:2-(benzotriazol-1-yl)-~{N}-[(3-chlorophenyl)methyl]-~{N}-[4-(1~{H}-imidazol-5-yl)phenyl]ethanamide
ZM5
ZM5
表記:(2R)-2-(tridecanoyloxy)propyl hexadecanoate
組成式:C32 H62 O5
SMILES:CCCCCCCCCCCCCCCC(=O)OC[CH](CO)OC(=O)CCCCCCCCCCCC
InChi:InChI=1S/C32H62O5/c1-3-5-7-9-11-13-15-16-17-19-20-22-24-26-31(34)36-29-30(28-33)37-32(35)27-25-23-21-18-14-12-10-8-6-4-2/h30,33H,3-29H2,1-2H3/t30-/m1/s1
別名:(3-oxidanyl-2-tridecanoyloxy-propyl) hexadecanoate
定義日:2024-01-22
最終更新日:2024-04-12
公開日:2024-04-17
識別子（ID）:(3-oxidanyl-2-tridecanoyloxy-propyl) hexadecanoate
Y5F
Y5F
表記:2-chloro-N-(5-cyanopyridin-3-yl)-5-nitrobenzamide
組成式:C13 H7 Cl N4 O3
SMILES:O=C(Nc1cc(cnc1)C#N)c1cc(ccc1Cl)[N+]([O-])=O
InChi:InChI=1S/C13H7ClN4O3/c14-12-2-1-10(18(20)21)4-11(12)13(19)17-9-3-8(5-15)6-16-7-9/h1-4,6-7H,(H,17,19)
定義日:2023-01-05
最終更新日:2024-04-12
公開日:2024-04-17
識別子（ID）:2-chloro-N-(5-cyanopyridin-3-yl)-5-nitrobenzamide
Y5O
Y5O
表記:2-chloro-N-(6-cyanopyridin-3-yl)-5-nitrobenzamide
組成式:C13 H7 Cl N4 O3
SMILES:N#Cc1ccc(NC(=O)c2cc(ccc2Cl)[N+]([O-])=O)cn1
InChi:InChI=1S/C13H7ClN4O3/c14-12-4-3-10(18(20)21)5-11(12)13(19)17-9-2-1-8(6-15)16-7-9/h1-5,7H,(H,17,19)
定義日:2023-01-05
最終更新日:2024-04-12
公開日:2024-04-17
識別子（ID）:2-chloro-N-(6-cyanopyridin-3-yl)-5-nitrobenzamide
Y5T
Y5T
表記:2-chloro-N-(2-methylpyridin-4-yl)-5-nitrobenzamide
組成式:C13 H10 Cl N3 O3
SMILES:Cc1cc(NC(=O)c2cc(ccc2Cl)[N+]([O-])=O)ccn1
InChi:InChI=1S/C13H10ClN3O3/c1-8-6-9(4-5-15-8)16-13(18)11-7-10(17(19)20)2-3-12(11)14/h2-7H,1H3,(H,15,16,18)
定義日:2023-01-05
最終更新日:2024-04-12
公開日:2024-04-17
識別子（ID）:2-chloro-N-(2-methylpyridin-4-yl)-5-nitrobenzamide
Y5X
Y5X
表記:2-chloro-N-(5-fluoropyridin-3-yl)-5-nitrobenzamide
組成式:C12 H7 Cl F N3 O3
SMILES:O=C(Nc1cc(F)cnc1)c1cc(ccc1Cl)[N+]([O-])=O
InChi:InChI=1S/C12H7ClFN3O3/c13-11-2-1-9(17(19)20)4-10(11)12(18)16-8-3-7(14)5-15-6-8/h1-6H,(H,16,18)
定義日:2023-01-05
最終更新日:2024-04-12
公開日:2024-04-17
識別子（ID）:2-chloro-N-(5-fluoropyridin-3-yl)-5-nitrobenzamide
Y62
Y62
表記:2-chloro-N-(5-cyanopyridin-2-yl)-5-nitrobenzamide
組成式:C13 H7 Cl N4 O3
SMILES:O=C(Nc1ccc(cn1)C#N)c1cc(ccc1Cl)[N+]([O-])=O
InChi:InChI=1S/C13H7ClN4O3/c14-11-3-2-9(18(20)21)5-10(11)13(19)17-12-4-1-8(6-15)7-16-12/h1-5,7H,(H,16,17,19)
定義日:2023-01-05
最終更新日:2024-04-12
公開日:2024-04-17
識別子（ID）:2-chloro-N-(5-cyanopyridin-2-yl)-5-nitrobenzamide
ZUV
ZUV
表記:ethyl (R)-(10-{[(but-3-yn-1-yl)carbamoyl]oxy}decyl)phosphonofluoridate
組成式:C17 H31 F N O4 P
SMILES:FP(=O)(CCCCCCCCCCOC(=O)NCCC#C)OCC
InChi:InChI=1S/C17H31FNO4P/c1-3-5-14-19-17(20)22-15-12-10-8-6-7-9-11-13-16-24(18,21)23-4-2/h1H,4-16H2,2H3,(H,19,20)/t24-/m1/s1
定義日:2023-04-04
最終更新日:2024-04-12
公開日:2024-04-17
識別子（ID）:ethyl (R)-(10-{[(but-3-yn-1-yl)carbamoyl]oxy}decyl)phosphonofluoridate
A1AF7
A1AF7
表記:(19R,22S,25R)-22,25,26-trihydroxy-16,22-dioxo-17,21,23-trioxa-22lambda~5~-phosphahexacosan-19-yl (9Z)-octadec-9-enoate
組成式:C40 H77 O10 P
SMILES:O=C(OC(COP(O)(=O)OCC(O)CO)COC(=O)CCCCCCCCCCCCCCC)CCCCCCC/C=CCCCCCCCC
InChi:InChI=1S/C40H77O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37-38,41-42H,3-16,19-36H2,1-2H3,(H,45,46)/b18-17-/t37-,38-/m1/s1
定義日:2024-02-28
最終更新日:2024-04-12
公開日:2024-04-17
識別子（ID）:(19R,22S,25R)-22,25,26-trihydroxy-16,22-dioxo-17,21,23-trioxa-22lambda~5~-phosphahexacosan-19-yl (9Z)-octadec-9-enoate
A1AHB
A1AHB
表記:(1R,2S)-N-[(1P,7S,9S,13R,20M)-21-ethyl-20-{2-[(1R)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide
組成式:C44 H58 N8 O5 S
SMILES:CN1CCN(CC1)c1cc(c(nc1)C(C)OC)c1n(CC)c2ccc3cc2c1CC(C)(C)COC(=O)C1CCCN(N1)C(=O)C(Cc1nc3cs1)NC(=O)C1CC1C
InChi:InChI=1S/C44H58N8O5S/c1-8-51-37-12-11-28-19-31(37)33(40(51)32-20-29(23-45-39(32)27(3)56-7)50-16-14-49(6)15-17-50)22-44(4,5)25-57-43(55)34-10-9-13-52(48-34)42(54)35(21-38-46-36(28)24-58-38)47-41(53)30-18-26(30)2/h11-12,19-20,23-24,26-27,30,34-35,48H,8-10,13-18,21-22,25H2,1-7H3,(H,47,53)/t26-,27+,30+,34+,35-/m0/s1
定義日:2024-03-06
最終更新日:2024-04-12
公開日:2024-04-17
識別子（ID）:(1R,2S)-N-[(1P,7S,9S,13R,20M)-21-ethyl-20-{2-[(1R)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide (non-preferred name)
A1AHE
A1AHE
表記:N-[3-fluoro-4-({7-[(3-fluoropyridin-2-yl)oxy]-4-methyl-2-oxo-2H-1-benzopyran-3-yl}methyl)pyridin-2-yl]-N'-methylsulfuric diamide
組成式:C22 H18 F2 N4 O5 S
SMILES:CNS(=O)(=O)Nc1nccc(CC2=C(C)c3ccc(cc3OC2=O)Oc2ncccc2F)c1F
InChi:InChI=1S/C22H18F2N4O5S/c1-12-15-6-5-14(32-21-17(23)4-3-8-27-21)11-18(15)33-22(29)16(12)10-13-7-9-26-20(19(13)24)28-34(30,31)25-2/h3-9,11,25H,10H2,1-2H3,(H,26,28)
定義日:2024-03-07
最終更新日:2024-04-12
公開日:2024-04-17
識別子（ID）:N-[3-fluoro-4-({7-[(3-fluoropyridin-2-yl)oxy]-4-methyl-2-oxo-2H-1-benzopyran-3-yl}methyl)pyridin-2-yl]-N'-methylsulfuric diamide

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件を2024-07-24に公開中

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