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A1BYZ
A1BYZ
表記:(1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl 2,2-dimethylbutanoate
組成式:C25 H38 O5
SMILES:CC(C)(CC)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C12
InChi:InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1
定義日:2025-03-05
最終更新日:2025-10-03
公開日:2025-10-08
識別子（ID）:(1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl 2,2-dimethylbutanoate
A1BZM
A1BZM
表記:5-[(4-hydroxy-3-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
組成式:C12 H12 N2 O5
SMILES:O=C1NC(=O)NC(=O)C1Cc1ccc(O)c(OC)c1
InChi:InChI=1S/C12H12N2O5/c1-19-9-5-6(2-3-8(9)15)4-7-10(16)13-12(18)14-11(7)17/h2-3,5,7,15H,4H2,1H3,(H2,13,14,16,17,18)
定義日:2025-03-10
最終更新日:2025-10-01
公開日:2025-07-23
識別子（ID）:5-[(4-hydroxy-3-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
A1CH1
A1CH1
表記:4-[(2-{[(R)-(1,4-dimethyl-1H-pyrazol-3-yl)(1-methylcyclopentyl)methyl]amino}-3,4-dioxocyclobut-1-en-1-yl)amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide
組成式:C24 H30 N6 O4
SMILES:Cn1cc(C)c(n1)C(NC1=C(Nc2ccnc(C(=O)N(C)C)c2O)C(=O)C1=O)C1(C)CCCC1
InChi:InChI=1S/C24H30N6O4/c1-13-12-30(5)28-15(13)22(24(2)9-6-7-10-24)27-17-16(20(32)21(17)33)26-14-8-11-25-18(19(14)31)23(34)29(3)4/h8,11-12,22,27,31H,6-7,9-10H2,1-5H3,(H,25,26)/t22-/m0/s1
定義日:2025-07-07
最終更新日:2025-09-26
公開日:2025-10-01
識別子（ID）:4-[(2-{[(R)-(1,4-dimethyl-1H-pyrazol-3-yl)(1-methylcyclopentyl)methyl]amino}-3,4-dioxocyclobut-1-en-1-yl)amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide
A1CKU
A1CKU
表記:(2E)-3-[5-(dimethylamino)thiophen-2-yl]but-2-enal
組成式:C10 H13 N O S
SMILES:C/C(=CC=O)c1ccc(s1)N(C)C
InChi:InChI=1S/C10H13NOS/c1-8(6-7-12)9-4-5-10(13-9)11(2)3/h4-7H,1-3H3/b8-6+
定義日:2025-07-28
最終更新日:2025-09-26
公開日:2025-10-01
識別子（ID）:(2E)-3-[5-(dimethylamino)thiophen-2-yl]but-2-enal
A1CKV
A1CKV
表記:(2E)-3-{5-[4-(azetidin-1-yl)phenyl]thiophen-2-yl}but-2-enal
組成式:C17 H17 N O S
SMILES:C/C(=CC=O)c1ccc(s1)c1ccc(cc1)N1CCC1
InChi:InChI=1S/C17H17NOS/c1-13(9-12-19)16-7-8-17(20-16)14-3-5-15(6-4-14)18-10-2-11-18/h3-9,12H,2,10-11H2,1H3/b13-9+
定義日:2025-07-28
最終更新日:2025-09-26
公開日:2025-10-01
識別子（ID）:(2E)-3-{5-[4-(azetidin-1-yl)phenyl]thiophen-2-yl}but-2-enal
A1CKY
A1CKY
表記:(2Z)-3-{5-[4-(dimethylamino)phenyl]thiophen-2-yl}-4,4,4-trifluorobut-2-enal
組成式:C16 H14 F3 N O S
SMILES:FC(F)(F)C(=CC=O)c1ccc(s1)c1ccc(cc1)N(C)C
InChi:InChI=1S/C16H14F3NOS/c1-20(2)12-5-3-11(4-6-12)14-7-8-15(22-14)13(9-10-21)16(17,18)19/h3-10H,1-2H3/b13-9+
定義日:2025-07-28
最終更新日:2025-09-26
公開日:2025-10-01
識別子（ID）:(2Z)-3-{5-[4-(dimethylamino)phenyl]thiophen-2-yl}-4,4,4-trifluorobut-2-enal
A1CKZ
A1CKZ
表記:(2E)-3-[5'-(dimethylamino)[2,2'-bithiophen]-5-yl]but-2-enal
組成式:C14 H15 N O S2
SMILES:CN(C)c1ccc(s1)c1sc(cc1)C(C)=CC=O
InChi:InChI=1S/C14H15NOS2/c1-10(8-9-16)11-4-5-12(17-11)13-6-7-14(18-13)15(2)3/h4-9H,1-3H3/b10-8+
定義日:2025-07-28
最終更新日:2025-09-26
公開日:2025-10-01
識別子（ID）:(2E)-3-[5'-(dimethylamino)[2,2'-bithiophen]-5-yl]but-2-enal
A1CNP
A1CNP
表記:(3S)-3-[5-(1-benzyl-4-hydroxypiperidin-4-yl)-1-oxo-1,3-dihydro-2H-isoindol-2-yl]piperidine-2,6-dione
組成式:C25 H27 N3 O4
SMILES:O=C1NC(=O)CCC1N1Cc2cc(ccc2C1=O)C1(O)CCN(Cc2ccccc2)CC1
InChi:InChI=1S/C25H27N3O4/c29-22-9-8-21(23(30)26-22)28-16-18-14-19(6-7-20(18)24(28)31)25(32)10-12-27(13-11-25)15-17-4-2-1-3-5-17/h1-7,14,21,32H,8-13,15-16H2,(H,26,29,30)/t21-/m0/s1
定義日:2025-08-15
最終更新日:2025-09-26
公開日:2025-10-01
識別子（ID）:(3S)-3-[5-(1-benzyl-4-hydroxypiperidin-4-yl)-1-oxo-1,3-dihydro-2H-isoindol-2-yl]piperidine-2,6-dione
A1ECZ
A1ECZ
表記:5-[[[(3~{S})-6-ethoxy-3,4-dihydro-2~{H}-chromen-3-yl]carbonyl-methyl-amino]methyl]-2-methyl-furan-3-carboxylic acid
組成式:C20 H23 N O6
SMILES:CCOc1ccc2OC[CH](Cc2c1)C(=O)N(C)Cc3oc(C)c(c3)C(O)=O
InChi:InChI=1S/C20H23NO6/c1-4-25-15-5-6-18-13(8-15)7-14(11-26-18)19(22)21(3)10-16-9-17(20(23)24)12(2)27-16/h5-6,8-9,14H,4,7,10-11H2,1-3H3,(H,23,24)/t14-/m0/s1
定義日:2024-10-04
最終更新日:2025-09-26
公開日:2025-10-01
識別子（ID）:5-[[[(3~{S})-6-ethoxy-3,4-dihydro-2~{H}-chromen-3-yl]carbonyl-methyl-amino]methyl]-2-methyl-furan-3-carboxylic acid
A1ENR
A1ENR
表記:2-[(4-bromophenyl)methylsulfanyl]-~{N}-[4-[(2~{S})-butan-2-yl]phenyl]ethanamide
組成式:C19 H22 Br N O S
SMILES:CC[CH](C)c1ccc(NC(=O)CSCc2ccc(Br)cc2)cc1
InChi:InChI=1S/C19H22BrNOS/c1-3-14(2)16-6-10-18(11-7-16)21-19(22)13-23-12-15-4-8-17(20)9-5-15/h4-11,14H,3,12-13H2,1-2H3,(H,21,22)/t14-/m0/s1
定義日:2025-03-20
最終更新日:2025-09-26
公開日:2025-10-01
識別子（ID）:2-[(4-bromophenyl)methylsulfanyl]-~{N}-[4-[(2~{S})-butan-2-yl]phenyl]ethanamide
A1ENS
A1ENS
表記:~{N}-[3-chloranyl-4-(5-chloranylpyridin-2-yl)oxy-phenyl]pyridine-2-carboxamide
組成式:C17 H11 Cl2 N3 O2
SMILES:Clc1ccc(Oc2ccc(NC(=O)c3ccccn3)cc2Cl)nc1
InChi:InChI=1S/C17H11Cl2N3O2/c18-11-4-7-16(21-10-11)24-15-6-5-12(9-13(15)19)22-17(23)14-3-1-2-8-20-14/h1-10H,(H,22,23)
定義日:2025-03-20
最終更新日:2025-09-26
公開日:2025-10-01
識別子（ID）:~{N}-[3-chloranyl-4-(5-chloranylpyridin-2-yl)oxy-phenyl]pyridine-2-carboxamide
A1IEE
A1IEE
表記:((3aS,4R,6R,7aS)-2-((4-(tert-butyl)phenyl)sulfonyl)-5,5-dimethyloctahydro-3aH-4,6-methanoisoindol-3a-yl)methyl (4-iodophenyl)carbamate
組成式:C29 H37 I N2 O4 S
SMILES:CC(C)(C)c1ccc(cc1)[S](=O)(=O)N2C[CH]3C[CH]4C[CH](C4(C)C)[C]3(COC(=O)Nc5ccc(I)cc5)C2
InChi:InChI=1S/C29H37IN2O4S/c1-27(2,3)19-6-12-24(13-7-19)37(34,35)32-16-21-14-20-15-25(28(20,4)5)29(21,17-32)18-36-26(33)31-23-10-8-22(30)9-11-23/h6-13,20-21,25H,14-18H2,1-5H3,(H,31,33)/t20-,21+,25+,29+/m0/s1
別名:[(1~{R},2~{S},6~{S},8~{R})-4-(4-~{tert}-butylphenyl)sulfonyl-9,9-dimethyl-4-azatricyclo[6.1.1.0^{2,6}]decan-2-yl]methyl ~{N}-(4-iodophenyl)carbamate
定義日:2024-06-13
最終更新日:2025-09-26
公開日:2025-10-01
識別子（ID）:[(1~{R},2~{S},6~{S},8~{R})-4-(4-~{tert}-butylphenyl)sulfonyl-9,9-dimethyl-4-azatricyclo[6.1.1.0^{2,6}]decan-2-yl]methyl ~{N}-(4-iodophenyl)carbamate
LJQ
LJQ
表記:[(2~{S})-1-dodecanoyloxy-3-oxidanyl-propan-2-yl] pentadecanoate
組成式:C30 H58 O5
SMILES:CCCCCCCCCCCCCCC(=O)O[CH](CO)COC(=O)CCCCCCCCCCC
InChi:InChI=1S/C30H58O5/c1-3-5-7-9-11-13-14-15-17-19-21-23-25-30(33)35-28(26-31)27-34-29(32)24-22-20-18-16-12-10-8-6-4-2/h28,31H,3-27H2,1-2H3/t28-/m0/s1
定義日:2019-08-20
最終更新日:2025-09-26
公開日:2025-10-01
識別子（ID）:[(2~{S})-1-dodecanoyloxy-3-oxidanyl-propan-2-yl] pentadecanoate
A1IPA
A1IPA
表記:(2~{R},3~{R},4~{R},5~{S})-2-(2-hydroxyethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol
組成式:C8 H17 N O5
SMILES:OCC[C]1(CO)NC[CH](O)[CH](O)[CH]1O
InChi:InChI=1S/C8H17NO5/c10-2-1-8(4-11)7(14)6(13)5(12)3-9-8/h5-7,9-14H,1-4H2/t5-,6+,7-,8+/m0/s1
定義日:2024-09-20
最終更新日:2025-09-26
公開日:2025-10-01
識別子（ID）:(2~{R},3~{R},4~{R},5~{S})-2-(2-hydroxyethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol
A1IPB
A1IPB
表記:(2R,3R,4R,5S)-2-[2-(1-adamantyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
組成式:C18 H31 N O4
SMILES:OC[C]1(CCC23CC4CC(CC(C4)C2)C3)NC[CH](O)[CH](O)[CH]1O
InChi:InChI=1S/C18H31NO4/c20-10-18(16(23)15(22)14(21)9-19-18)2-1-17-6-11-3-12(7-17)5-13(4-11)8-17/h11-16,19-23H,1-10H2/t11-,12+,13-,14-,15+,16-,17+,18+/m0/s1
定義日:2024-09-20
最終更新日:2025-09-26
公開日:2025-10-01
識別子（ID）:(2~{R},3~{R},4~{R},5~{S})-2-[2-(1-adamantyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
A1JDQ
A1JDQ
表記:~{N}-[3-aminocarbonyl-1-(oxan-4-yl)pyrazol-4-yl]-2-(2-methylpyridin-4-yl)-1,3-oxazole-4-carboxamide
組成式:C19 H20 N6 O4
SMILES:Cc1cc(ccn1)c2occ(n2)C(=O)Nc3cn(nc3C(N)=O)C4CCOCC4
InChi:InChI=1S/C19H20N6O4/c1-11-8-12(2-5-21-11)19-23-15(10-29-19)18(27)22-14-9-25(24-16(14)17(20)26)13-3-6-28-7-4-13/h2,5,8-10,13H,3-4,6-7H2,1H3,(H2,20,26)(H,22,27)
定義日:2025-05-20
最終更新日:2025-09-26
公開日:2025-10-01
識別子（ID）:~{N}-[3-aminocarbonyl-1-(oxan-4-yl)pyrazol-4-yl]-2-(2-methylpyridin-4-yl)-1,3-oxazole-4-carboxamide
A1JDR
A1JDR
表記:~{N}-[2-(3-methyl-3-oxidanyl-butyl)-6-(2-oxidanylpropan-2-yl)indazol-5-yl]-1-(2-methylpyridin-4-yl)pyrazole-3-carboxamide
組成式:C25 H30 N6 O3
SMILES:Cc1cc(ccn1)n2ccc(n2)C(=O)Nc3cc4cn(CCC(C)(C)O)nc4cc3C(C)(C)O
InChi:InChI=1S/C25H30N6O3/c1-16-12-18(6-9-26-16)31-10-7-20(29-31)23(32)27-22-13-17-15-30(11-8-24(2,3)33)28-21(17)14-19(22)25(4,5)34/h6-7,9-10,12-15,33-34H,8,11H2,1-5H3,(H,27,32)
定義日:2025-05-20
最終更新日:2025-09-26
公開日:2025-10-01
識別子（ID）:~{N}-[2-(3-methyl-3-oxidanyl-butyl)-6-(2-oxidanylpropan-2-yl)indazol-5-yl]-1-(2-methylpyridin-4-yl)pyrazole-3-carboxamide
A1JKB
A1JKB
表記:Hexavanadate (V6-N3) polyoxometalate
組成式:C12 H20 N8 O21 V6
SMILES:N=[N+]=NCC(=O)NC12C[O+]3[V]45(=O)O[V]678(=O)O[V]39%10(=O)O[V]%11%12%13(=O)O[V]%14(=O)(O[V]%15(=O)(O4)([O+]6CC(C[O+]7%11)(C[O+]%12%15)NC(=O)CN=[N+]=N)[O+]89%13%14)([O+]5C1)[O+]%10C2
InChi:InChI=1S/2C6H9N4O4.13O.6V/c2*7-10-8-1-5(14)9-6(2-11,3-12)4-13
定義日:2025-07-16
最終更新日:2025-09-26
公開日:2025-10-01
A1JKC
A1JKC
表記:Hexavanadate (V6-Man) polyoxometalate
組成式:C30 H46 N8 O33 V6
SMILES:OC[CH]1O[CH](OCc2cn(CC(=O)NC34C[O+]5[V]678(=O)O[V]9%10%11(=O)O[V]5%12%13(=O)O[V]%14%15%16(=O)O[V]%17(=O)(O[V]%18(=O)(O6)([O+]9CC(C[O+]%10%14)(C[O+]%15%18)NC(=O)Cn%19cc(CO[CH]%20O[CH](CO)[CH](O)[CH](O)[CH]%20O)nn%19)[O++]7%11%12%16%17)([O+]8C3)[O+]%13C4)nn2)[CH](O)[CH](O)[CH]1O
InChi:InChI=1S/2C15H23N4O10.13O.6V/c2*20-3-9-11(25)12(26)13(27)14(29-9)28-4-8-1-19(18-17-8)2-10(24)16-15(5-21,6-22)7-23
定義日:2025-07-16
最終更新日:2025-09-26
公開日:2025-10-01
A1JKF
A1JKF
表記:Hexavanadate (V6-Hex) polyoxometalate
組成式:C24 H38 N8 O21 V6
SMILES:CCCCc1cn(CC(=O)NC23C[O+]4[V]567(=O)O[V]89%10(=O)O[V]4%11%12(=O)O[V]%13%14%15(=O)O[V]%16(=O)(O[V]%17(=O)(O5)([O+]8CC(C[O+]9%13)(C[O+]%14%17)NC(=O)Cn%18cc(CCCC)nn%18)[O++]6%10%11%15%16)([O+]7C2)[O+]%12C3)nn1
InChi:InChI=1S/2C12H19N4O4.13O.6V/c2*1-2-3-4-10-5-16(15-14-10)6-11(20)13-12(7-17,8-18)9-19
定義日:2025-07-16
最終更新日:2025-09-26
公開日:2025-10-01
A1JM8
A1JM8
表記:~{N}-[(2~{S})-1-[[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]amino]-1-oxidanylidene-propan-2-yl]-9-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,10,12-tetraen-9-yl]ethanoylamino]nonanamide
組成式:C36 H47 Cl N8 O5 S
SMILES:C[CH](NC(=O)CCCCCCCCNC(=O)C[CH]1N[CH](c2ccc(Cl)cc2)c3c(C)c(C)sc3n4c(C)nnc14)C(=O)N[CH]5CCC(=O)NC5=O
InChi:InChI=1S/C36H47ClN8O5S/c1-20-22(3)51-36-31(20)32(24-12-14-25(37)15-13-24)40-27(33-44-43-23(4)45(33)36)19-30(48)38-18-10-8-6-5-7-9-11-28(46)39-21(2)34(49)41-26-16-17-29(47)42-35(26)50/h12-15,21,26-27,32,40H,5-11,16-19H2,1-4H3,(H,38,48)(H,39,46)(H,41,49)(H,42,47,50)/t21-,26-,27-,32-/m0/s1
定義日:2025-08-18
最終更新日:2025-09-26
公開日:2025-10-01
識別子（ID）:~{N}-[(2~{S})-1-[[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]amino]-1-oxidanylidene-propan-2-yl]-9-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,10,12-tetraen-9-yl]ethanoylamino]nonanamide
A1LXC
A1LXC
表記:(2~{R})-3-[3,4-bis(oxidanyl)phenyl]-2-[(~{E})-3-[(2~{S},3~{S})-2-[3,4-bis(oxidanyl)phenyl]-3-[(2~{R})-3-[3,4-bis(oxidanyl)phenyl]-1-oxidanyl-1-oxidanylidene-propan-2-yl]oxycarbonyl-7-oxidanyl-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy-propanoic acid
組成式:C36 H30 O16
SMILES:OC(=O)[CH](Cc1ccc(O)c(O)c1)OC(=O)C=Cc2ccc(O)c3O[CH]([CH](C(=O)O[CH](Cc4ccc(O)c(O)c4)C(O)=O)c23)c5ccc(O)c(O)c5
InChi:InChI=1S/C36H30O16/c37-20-6-1-16(11-24(20)41)13-27(34(45)46)50-29(44)10-5-18-3-9-23(40)33-30(18)31(32(52-33)19-4-8-22(39)26(43)15-19)36(49)51-28(35(47)48)14-17-2-7-21(38)25(42)12-17/h1-12,15,27-28,31-32,37-43H,13-14H2,(H,45,46)(H,47,48)/b10-5+/t27-,28-,31+,32-/m1/s1
定義日:2024-01-31
最終更新日:2025-09-26
公開日:2025-10-01
識別子（ID）:(2~{R})-3-[3,4-bis(oxidanyl)phenyl]-2-[(~{E})-3-[(2~{S},3~{S})-2-[3,4-bis(oxidanyl)phenyl]-3-[(2~{R})-3-[3,4-bis(oxidanyl)phenyl]-1-oxidanyl-1-oxidanylidene-propan-2-yl]oxycarbonyl-7-oxidanyl-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy-propanoic acid
A1MA6
A1MA6
表記:palytoxin
組成式:C129 H223 N3 O54
SMILES:C[CH](CCCCC[CH](O)[CH](O)[CH](O)[CH](O)[CH](O)[CH]1O[CH](C[CH](O)[CH](O)C(C)=C[CH](O)C[CH](C)[CH](O)C(=O)NC=CC(=O)NCCCO)[CH](O)[CH](O)[CH]1O)C[CH]2O[C]3(CCCCCCC[CH](O)C[CH]4O[C](O)(C[CH](O)[CH](C)C=C[CH](O)CC[CH](O)[CH](O)[CH]5C[CH](O)[CH](O)[CH](C[CH](O)[CH](O)C[CH]6O[CH](C[CH](O)C=CC=CC[CH](O)[CH](O)[CH](O)CC=CC(=C)CC[CH](O)[CH](O)[CH](O)[CH](C)C[CH]7O[CH](C=C[CH](O)[CH](O)C[CH]8C[CH]9C[CH](O8)[CH](CC[CH]%10O[CH](CN)C[CH]%10O)O9)[CH](O)[CH](O)[CH]7O)[CH](O)[CH](O)[CH]6O)O5)[CH](O)[CH](O)[CH]4O)C[CH](C)C[C]2(C)O3
InChi:InChI=1S/C129H223N3O54/c1-62(29-33-81(143)108(158)103(153)68(7)47-93-111(161)117(167)110(160)91(180-93)36-35-76(138)82(144)51-73-50-74-53-92(178-73)90(177-74)38-37-89-85(147)52-75(61-130)179-89)23-20-28-78(140)105(155)77(139)26-18-13-16-25-70(135)48-94-112(162)118(168)113(163)97(181-94)55-84(146)83(145)54-95-107(157)87(149)57-96(182-95)106(156)80(142)34-32-69(134)31-30-65(4)88(150)60-129(176)125(174)123(173)115(165)99(184-129)49-71(136)24-15-10-9-11-19-40-128-59-64(3)58-127(8,186-128)100(185-128)44-63(2)22-14-12-17-27-79(141)109(159)116(166)120(170)122(172)124-121(171)119(169)114(164)98(183-124)56-86(148)102(152)66(5)45-72(137)46-67(6)104(154)126(175)132-42-39-101(151)131-41-21-43-133/h13,16,18,20,23,25,30-31,35-36,39,42,45,63-65,67-100,102-125,133-150,152-174,176H,1,9-12,14-15,17,19,21-22,24,26-29,32-34,37-38,40-41,43-44,46-61,130H2,2-8H3,(H,131,151)(H,132,175)/b18-13+,23-20-,25-16-,31-30+,36-35-,42-39+,66-45+/t63-,64-,65-,67+,68+,69+,70+,71-,72-,73-,74+,75-,76+,77+,78+,79+,80+,81-,82+,83+,84+,85+,86-,87+,88-,89+,90+,91+,92-,93+,94-,95+,96-,97+,98+,99+,100+,102+,103+,104-,105-,106+,107-,108+,109-,110+,111-,112-,113+,114-,115-,116-,117-,118+,119+,120+,121-,122-,123+,124-,125+,127+,128-,129-/m0/s1
定義日:2025-07-16
最終更新日:2025-09-26
公開日:2025-10-01
識別子（ID）:(~{E},2~{S},3~{R},5~{R},8~{R},9~{S})-10-[(2~{R},3~{R},4~{R},5~{S},6~{R})-6-[(1~{S},2~{R},3~{S},4~{S},5~{R},11~{S})-12-[(1~{R},3~{S},5~{S},7~{R})-5-[(8~{S})-9-[(2~{R},3~{R},4~{R},5~{R},6~{S})-6-[(~{E},2~{S},3~{S},6~{S},9~{R},10~{R})-10-[(2~{S},4~{R},5~{S},6~{R})-6-[(2~{R},3~{R})-4-[(2~{R},3~{S},4~{R},5~{R},6~{S})-6-[(2~{S},3~{Z},5~{E},8~{R},9~{S},10~{R},12~{Z},17~{S},18~{R},19~{R},20~{R})-21-[(2~{R},3~{R},4~{R},5~{S},6~{R})-6-[(~{Z},3~{R},4~{R})-5-[(1~{S},3~{R},5~{R},7~{R})-7-[2-[(2~{R},3~{R},5~{S})-5-(aminomethyl)-3-oxidanyl-oxolan-2-yl]ethyl]-2,6-dioxabicyclo[3.2.1]octan-3-yl]-3,4-bis(oxidanyl)pent-1-enyl]-3,4,5-tris(oxidanyl)oxan-2-yl]-20-methyl-14-methylidene-2,8,9,10,17,18,19-heptakis(oxidanyl)henicosa-3,5,12-trienyl]-3,4,5-tris(oxidanyl)oxan-2-yl]-2,3-bis(oxidanyl)butyl]-4,5-bis(oxidanyl)oxan-2-yl]-3-methyl-2,6,9,10-tetrakis(oxidanyl)dec-4-enyl]-3,4,5,6-tetrakis(oxidanyl)oxan-2-yl]-8-oxidanyl-nonyl]-1,3-dimethyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]-11-methyl-1,2,3,4,5-pentakis(oxidanyl)dodecyl]-3,4,5-tris(oxidanyl)oxan-2-yl]-3,7-dimethyl-2,5,8,9-tetrakis(oxidanyl)-~{N}-[(~{E})-3-oxidanylidene-3-(3-oxidanylpropylamino)prop-1-enyl]dec-6-enamide
DGE
DGE
表記:(2S,3R,4S)-4-{[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl}-2-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid
組成式:C16 H23 N3 O4 S2
SMILES:O=C(O)C3=NC(C(C=O)C(O)C)C(C)C3SC2CN(C1=NCCS1)C2
InChi:InChI=1S/C16H23N3O4S2/c1-8-12(11(7-20)9(2)21)18-13(15(22)23)14(8)25-10-5-19(6-10)16-17-3-4-24-16/h7-12,14,21H,3-6H2,1-2H3,(H,22,23)/t8-,9-,11-,12-,14+/m1/s1
別名:TEBIPENEM PRODUCT, BOUND FORM
定義日:2012-03-28
最終更新日:2025-09-26
公開日:2025-10-01
識別子（ID）:(2S,3R,4S)-4-{[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl}-2-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid
BRD
BRD
表記:1-BETA-RIBOFURANOSYL-1,3-DIAZEPINONE
組成式:C10 H16 N2 O5
SMILES:O=C1NCC=CCN1C1OC(CO)C(O)C1O
InChi:InChI=1S/C10H16N2O5/c13-5-6-7(14)8(15)9(17-6)12-4-2-1-3-11-10(12)16/h1-2,6-9,13-15H,3-5H2,(H,11,16)/t6-,7-,8-,9-/m1/s1
定義日:2002-09-17
最終更新日:2025-09-23
識別子（ID）:1-beta-D-ribofuranosyl-1,3,4,7-tetrahydro-2H-1,3-diazepin-2-one

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件を2025-10-22に公開中

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