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YWS
YWS
表記:diethyl ({4-[(2S,3R)-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-4-({4-[(1S)-1-hydroxyethyl]benzene-1-sulfonyl}[(2S)-2-methylbutyl]amino)butyl]phenoxy}methyl)phosphonate
組成式:C35 H53 N2 O12 P S
SMILES:CC(O)c1ccc(cc1)S(=O)(=O)N(CC(C)CC)CC(O)C(Cc1ccc(OCP(=O)(OCC)OCC)cc1)NC(=O)OC1COC2OCCC12
InChi:InChI=1S/C35H53N2O12PS/c1-6-24(4)20-37(51(42,43)29-15-11-27(12-16-29)25(5)38)21-32(39)31(36-35(40)49-33-22-45-34-30(33)17-18-44-34)19-26-9-13-28(14-10-26)46-23-50(41,47-7-2)48-8-3/h9-16,24-25,30-34,38-39H,6-8,17-23H2,1-5H3,(H,36,40)/t24-,25-,30-,31-,32+,33-,34+/m0/s1
定義日:2021-04-02
最終更新日:2022-04-15
公開日:2022-04-20
識別子（ID）:diethyl ({4-[(2S,3R)-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-4-({4-[(1S)-1-hydroxyethyl]benzene-1-sulfonyl}[(2S)-2-methylbutyl]amino)butyl]phenoxy}methyl)phosphonate
ZM1
ZM1
表記:2-acetamido-2,5-dideoxy-6-O-phosphono-D-lyxo-hexose
組成式:C8 H16 N O8 P
SMILES:O=P(O)(O)OCCC(O)C(O)C(C=O)NC(C)=O
InChi:InChI=1S/C8H16NO8P/c1-5(11)9-6(4-10)8(13)7(12)2-3-17-18(14,15)16/h4,6-8,12-13H,2-3H2,1H3,(H,9,11)(H2,14,15,16)/t6-,7-,8-/m1/s1
定義日:2021-05-06
最終更新日:2022-04-15
公開日:2022-04-20
識別子（ID）:2-acetamido-2,5-dideoxy-6-O-phosphono-D-lyxo-hexose
ZEG
ZEG
表記:4-{4-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]benzene-1-sulfonyl}morpholine
組成式:C19 H17 F N2 O3 S2
SMILES:O=S(=O)(N1CCOCC1)c1ccc(cc1)c1csc(n1)c1ccc(F)cc1
InChi:InChI=1S/C19H17FN2O3S2/c20-16-5-1-15(2-6-16)19-21-18(13-26-19)14-3-7-17(8-4-14)27(23,24)22-9-11-25-12-10-22/h1-8,13H,9-12H2
定義日:2021-04-15
最終更新日:2022-04-15
公開日:2022-04-20
識別子（ID）:4-{4-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]benzene-1-sulfonyl}morpholine
ZEP
ZEP
表記:N,N-diethyl-4-{2-[(2-fluorophenyl)methyl]-1,3-thiazol-4-yl}benzene-1-sulfonamide
組成式:C20 H21 F N2 O2 S2
SMILES:CCN(CC)S(=O)(=O)c1ccc(cc1)c1csc(Cc2ccccc2F)n1
InChi:InChI=1S/C20H21FN2O2S2/c1-3-23(4-2)27(24,25)17-11-9-15(10-12-17)19-14-26-20(22-19)13-16-7-5-6-8-18(16)21/h5-12,14H,3-4,13H2,1-2H3
定義日:2021-04-15
最終更新日:2022-04-15
公開日:2022-04-20
識別子（ID）:N,N-diethyl-4-{2-[(2-fluorophenyl)methyl]-1,3-thiazol-4-yl}benzene-1-sulfonamide
I6W
I6W
表記:ethyl 5'-formyl[2,2'-bipyridine]-5-carboxylate
組成式:C14 H12 N2 O3
SMILES:O=C(OCC)c1cnc(cc1)c1ncc(C=O)cc1
InChi:InChI=1S/C14H12N2O3/c1-2-19-14(18)11-4-6-13(16-8-11)12-5-3-10(9-17)7-15-12/h3-9H,2H2,1H3
定義日:2022-01-20
最終更新日:2022-04-15
公開日:2022-04-20
識別子（ID）:ethyl 5'-formyl[2,2'-bipyridine]-5-carboxylate
I77
I77
表記:5'-(hydrazinecarbonyl)[2,2'-bipyridine]-5-carboxamide
組成式:C12 H11 N5 O2
SMILES:NC(=O)c1cnc(cc1)c1ccc(cn1)C(=O)NN
InChi:InChI=1S/C12H11N5O2/c13-11(18)7-1-3-9(15-5-7)10-4-2-8(6-16-10)12(19)17-14/h1-6H,14H2,(H2,13,18)(H,17,19)
定義日:2022-01-20
最終更新日:2022-04-15
公開日:2022-04-20
識別子（ID）:5'-(hydrazinecarbonyl)[2,2'-bipyridine]-5-carboxamide
I7E
I7E
表記:tert-butylbenzene
組成式:C10 H14
SMILES:CC(C)(C)c1ccccc1
InChi:InChI=1S/C10H14/c1-10(2,3)9-7-5-4-6-8-9/h4-8H,1-3H3
定義日:2022-01-20
最終更新日:2022-04-15
公開日:2022-04-20
識別子（ID）:tert-butylbenzene
0I3
0I3
表記:Andilesin C
組成式:C25 H32 O5
SMILES:CC1(C)OC(=O)C=C[C]2(C)[CH]1CC[C]34C[C]5(C)C[CH]6C(=O)OC[C]36[C](C)(C[CH]24)C5=O
InChi:InChI=1S/C25H32O5/c1-20(2)15-6-9-24-12-21(3)10-14-18(27)29-13-25(14,24)23(5,19(21)28)11-16(24)22(15,4)8-7-17(26)30-20/h7-8,14-16H,6,9-13H2,1-5H3/t14-,15+,16+,21-,22+,23+,24+,25-/m1/s1
定義日:2021-06-09
最終更新日:2022-04-15
公開日:2022-04-20
0IP
0IP
表記:Terretonin C
組成式:C24 H30 O7
SMILES:C[CH]1OC(=O)[CH]2[C](C)(C(=C)C[C]3(O)[C]4(C)CCC(=O)C(C)(C)C4=C(O)C(=O)[C]23C)C1=O
InChi:InChI=1S/C24H30O7/c1-11-10-24(30)21(5)9-8-13(25)20(3,4)15(21)14(26)18(28)23(24,7)16-19(29)31-12(2)17(27)22(11,16)6/h12,16,26,30H,1,8-10H2,2-7H3/t12-,16-,21+,22+,23-,24+/m0/s1
定義日:2021-06-09
最終更新日:2022-04-15
公開日:2022-04-20
識別子（ID）:(2~{S},4~{a}~{S},4~{b}~{R},10~{a}~{R},10~{b}~{R},12~{a}~{S})-2,4~{b},7,7,10~{a},12~{a}-hexamethyl-12-methylidene-6,10~{b}-bis(oxidanyl)-4~{a},9,10,11-tetrahydronaphtho[1,2-h]isochromene-1,4,5,8-tetrone
85R
85R
表記:[(2~{R})-2-hexadecanoyloxy-3-[oxidanyl-[(2~{S},3~{S},5~{R},6~{S})-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl]oxy-phosphoryl]oxy-propyl] hexadecanoate
組成式:C41 H79 O13 P
SMILES:CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1O)OC(=O)CCCCCCCCCCCCCCC
InChi:InChI=1S/C41H79O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)51-31-33(32-52-55(49,50)54-41-39(47)37(45)36(44)38(46)40(41)48)53-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,36-41,44-48H,3-32H2,1-2H3,(H,49,50)/t33-,36-,37-,38+,39+,40+,41-/m1/s1
定義日:2022-03-02
最終更新日:2022-04-15
公開日:2022-04-20
識別子（ID）:[(2~{R})-2-hexadecanoyloxy-3-[oxidanyl-[(2~{S},3~{S},5~{R},6~{S})-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl]oxy-phosphoryl]oxy-propyl] hexadecanoate
RLK
RLK
表記:2-azanyl-~{N}-[2-bromanyl-5-[4-[3-(dimethylamino)propylsulfonyl]piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide
組成式:C19 H27 Br N6 O4 S
SMILES:CN(C)CCC[S](=O)(=O)N1CCN(CC1)c2ccc(Br)c(NC(=O)c3coc(N)n3)c2
InChi:InChI=1S/C19H27BrN6O4S/c1-24(2)6-3-11-31(28,29)26-9-7-25(8-10-26)14-4-5-15(20)16(12-14)22-18(27)17-13-30-19(21)23-17/h4-5,12-13H,3,6-11H2,1-2H3,(H2,21,23)(H,22,27)
定義日:2020-10-06
最終更新日:2022-04-15
公開日:2022-04-20
識別子（ID）:2-azanyl-~{N}-[2-bromanyl-5-[4-[3-(dimethylamino)propylsulfonyl]piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide
J6L
J6L
表記:8,8-dimethyl-3-(2,4,5-trimethoxyphenyl)pyrano[2,3-f]chromen-4-one
組成式:C23 H22 O6
SMILES:COc1cc(OC)c(cc1OC)C2=COc3c(ccc4OC(C)(C)C=Cc34)C2=O
InChi:InChI=1S/C23H22O6/c1-23(2)9-8-13-17(29-23)7-6-14-21(24)16(12-28-22(13)14)15-10-19(26-4)20(27-5)11-18(15)25-3/h6-12H,1-5H3
定義日:2021-04-15
最終更新日:2022-04-15
公開日:2022-04-20
識別子（ID）:8,8-dimethyl-3-(2,4,5-trimethoxyphenyl)pyrano[2,3-f]chromen-4-one
J79
J79
表記:(2R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2,5-bis(oxidanyl)-6-(phosphonooxymethyl)oxan-4-yl]oxypropanoic acid
組成式:C11 H20 N O11 P
SMILES:C[CH](O[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH](O)[CH]1NC(C)=O)C(O)=O
InChi:InChI=1S/C11H20NO11P/c1-4(10(15)16)22-9-7(12-5(2)13)11(17)23-6(8(9)14)3-21-24(18,19)20/h4,6-9,11,14,17H,3H2,1-2H3,(H,12,13)(H,15,16)(H2,18,19,20)/t4-,6-,7-,8-,9-,11-/m1/s1
定義日:2021-04-19
最終更新日:2022-04-15
公開日:2022-04-20
識別子（ID）:(2~{R})-2-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-2,5-bis(oxidanyl)-6-(phosphonooxymethyl)oxan-4-yl]oxypropanoic acid
J7U
J7U
表記:chromium-5,10,15,20-tetraphenylporphyrin
組成式:C44 H28 Cr N4
SMILES:[Cr]1N2C3=C(c4ccccc4)C5=NC(=C(c6ccccc6)c7ccc(n17)C(=C8C=CC(=N8)C(=C2C=C3)c9ccccc9)c%10ccccc%10)C=C5
InChi:InChI=1S/C44H28N4.Cr/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36
定義日:2021-04-21
最終更新日:2022-04-15
公開日:2022-04-20
J7X
J7X
表記:Mn-5,10,15,20-Tetraphenylporphyrin
組成式:C44 H28 Mn N4
SMILES:[Mn]1N2C3=C(c4ccccc4)C5=NC(=C(c6ccccc6)c7ccc(n17)C(=C8C=CC(=N8)C(=C2C=C3)c9ccccc9)c%10ccccc%10)C=C5
InChi:InChI=1S/C44H28N4.Mn/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36
定義日:2021-04-21
最終更新日:2022-04-15
公開日:2022-04-20
J83
J83
表記:Co-5,10,15,20-Tetraphenylporphyrin
組成式:C44 H28 Co N4
SMILES:[Co]1n2c3ccc2C(=C4C=CC(=N4)C(=C5C=CC(=C(c6ccccc6)C7=NC(=C3c8ccccc8)C=C7)N15)c9ccccc9)c%10ccccc%10
InChi:InChI=1S/C44H28N4.Co/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36
定義日:2021-04-22
最終更新日:2022-04-15
公開日:2022-04-20
JAU
JAU
表記:5-chloranyl-N2-[3-chloranyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-N4-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
組成式:C28 H36 Cl2 N7 O P
SMILES:CN1CCN(CC1)C2CCN(CC2)c3ccc(Nc4ncc(Cl)c(Nc5ccccc5[P](C)(C)=O)n4)cc3Cl
InChi:InChI=1S/C28H36Cl2N7OP/c1-35-14-16-36(17-15-35)21-10-12-37(13-11-21)25-9-8-20(18-22(25)29)32-28-31-19-23(30)27(34-28)33-24-6-4-5-7-26(24)39(2,3)38/h4-9,18-19,21H,10-17H2,1-3H3,(H2,31,32,33,34)
定義日:2021-05-09
最終更新日:2022-04-15
公開日:2022-04-20
識別子（ID）:5-chloranyl-~{N}2-[3-chloranyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-~{N}4-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
RMK
RMK
表記:~{N}-[(2~{S})-1,1-dicyclopropyl-3-[[4-(3,5-dimethyl-1~{H}-pyrazol-4-yl)phenyl]amino]-3-oxidanylidene-propan-2-yl]-2-propan-2-yl-pyrazole-3-carboxamide
組成式:C27 H34 N6 O2
SMILES:CC(C)n1nccc1C(=O)N[CH](C(C2CC2)C3CC3)C(=O)Nc4ccc(cc4)c5c(C)[nH]nc5C
InChi:InChI=1S/C27H34N6O2/c1-15(2)33-22(13-14-28-33)26(34)30-25(24(19-5-6-19)20-7-8-20)27(35)29-21-11-9-18(10-12-21)23-16(3)31-32-17(23)4/h9-15,19-20,24-25H,5-8H2,1-4H3,(H,29,35)(H,30,34)(H,31,32)/t25-/m0/s1
定義日:2020-10-09
最終更新日:2022-04-15
公開日:2022-04-20
識別子（ID）:~{N}-[(2~{S})-1,1-dicyclopropyl-3-[[4-(3,5-dimethyl-1~{H}-pyrazol-4-yl)phenyl]amino]-3-oxidanylidene-propan-2-yl]-2-propan-2-yl-pyrazole-3-carboxamide
RMQ
RMQ
表記:(3~{R})-4-[4-[[(2~{S})-2-[[2,2-bis(fluoranyl)-2-phenyl-ethanoyl]amino]-3-(2-chlorophenyl)propanoyl]amino]phenyl]-3-[[(2~{S})-3-methyl-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethanoylamino]butanoyl]amino]butanoic acid
組成式:C41 H50 Cl F2 N5 O9
SMILES:CC(C)[CH](NC(=O)COCCNC(=O)OC(C)(C)C)C(=O)N[CH](CC(O)=O)Cc1ccc(NC(=O)[CH](Cc2ccccc2Cl)NC(=O)C(F)(F)c3ccccc3)cc1
InChi:InChI=1S/C41H50ClF2N5O9/c1-25(2)35(49-33(50)24-57-20-19-45-39(56)58-40(3,4)5)37(54)47-30(23-34(51)52)21-26-15-17-29(18-16-26)46-36(53)32(22-27-11-9-10-14-31(27)42)48-38(55)41(43,44)28-12-7-6-8-13-28/h6-18,25,30,32,35H,19-24H2,1-5H3,(H,45,56)(H,46,53)(H,47,54)(H,48,55)(H,49,50)(H,51,52)/t30-,32+,35+/m1/s1
定義日:2020-10-09
最終更新日:2022-04-15
公開日:2022-04-20
識別子（ID）:(3~{R})-4-[4-[[(2~{S})-2-[[2,2-bis(fluoranyl)-2-phenyl-ethanoyl]amino]-3-(2-chlorophenyl)propanoyl]amino]phenyl]-3-[[(2~{S})-3-methyl-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethanoylamino]butanoyl]amino]butanoic acid
K71
K71
表記:3-deoxy-4-O-methyl-alpha-D-manno-oct-2-ulopyranosonic acid
組成式:C9 H16 O8
SMILES:COC1CC(O)(C(O)=O)OC(C1O)C(CO)O
InChi:InChI=1S/C9H16O8/c1-16-5-2-9(15,8(13)14)17-7(6(5)12)4(11)3-10/h4-7,10-12,15H,2-3H2,1H3,(H,13,14)/t4-,5-,6-,7-,9-/m1/s1
定義日:2018-11-05
最終更新日:2022-04-15
公開日:2022-04-20
識別子（ID）:3-deoxy-4-O-methyl-alpha-D-manno-oct-2-ulopyranosonic acid
0BJ
0BJ
表記:methyl 2-[2,6-bis(oxidanyl)phenyl]carbonyl-5-methyl-3-oxidanyl-benzoate
組成式:C16 H14 O6
SMILES:COC(=O)c1cc(C)cc(O)c1C(=O)c2c(O)cccc2O
InChi:InChI=1S/C16H14O6/c1-8-6-9(16(21)22-2)13(12(19)7-8)15(20)14-10(17)4-3-5-11(14)18/h3-7,17-19H,1-2H3
定義日:2021-06-08
最終更新日:2022-04-15
公開日:2022-04-20
識別子（ID）:methyl 2-[2,6-bis(oxidanyl)phenyl]carbonyl-5-methyl-3-oxidanyl-benzoate
0CC
0CC
表記:Andiconin D
組成式:C25 H30 O4
SMILES:CC1(C)[CH]2CC[C]34C[C]5(C)C=C6C(=O)OC[C]36[C](C)(C[CH]4[C]2(C)C=CC1=O)C5=O
InChi:InChI=1S/C25H30O4/c1-20(2)15-6-9-24-12-21(3)10-14-18(27)29-13-25(14,24)23(5,19(21)28)11-16(24)22(15,4)8-7-17(20)26/h7-8,10,15-16H,6,9,11-13H2,1-5H3/t15-,16-,21+,22-,23-,24-,25+/m0/s1
定義日:2021-06-08
最終更新日:2022-04-15
公開日:2022-04-20
0ER
0ER
表記:methyl 2-[2,6-bis(oxidanyl)phenyl]carbonyl-5-methyl-3,6-bis(oxidanyl)benzoate
組成式:C16 H14 O7
SMILES:COC(=O)c1c(O)c(C)cc(O)c1C(=O)c2c(O)cccc2O
InChi:InChI=1S/C16H14O7/c1-7-6-10(19)12(13(14(7)20)16(22)23-2)15(21)11-8(17)4-3-5-9(11)18/h3-6,17-20H,1-2H3
定義日:2021-06-09
最終更新日:2022-04-15
公開日:2022-04-20
識別子（ID）:methyl 2-[2,6-bis(oxidanyl)phenyl]carbonyl-5-methyl-3,6-bis(oxidanyl)benzoate
MQP
MQP
表記:[5,10,15,20-tetraphenylporphyrinato(2-)-kappa~4~N~21~,N~22~,N~23~,N~24~]iron
組成式:C44 H28 Fe N4
SMILES:c1c(cccc1)C3=C2N5C(C=C2)=C(C%11=N7C(=C(c9n6c(C(=C4N(=C3C=C4)[Fe]567)c8ccccc8)cc9)c%10ccccc%10)C=C%11)c%12ccccc%12
InChi:InChI=1S/C44H28N4.Fe/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36
別名:Fe-5,10,15,20-Tetraphenylporphyrin
定義日:2018-03-01
最終更新日:2022-04-15
公開日:2022-04-20
識別子（ID）:[5,10,15,20-tetraphenylporphyrinato(2-)-kappa~4~N~21~,N~22~,N~23~,N~24~]iron
VLE
VLE
表記:1-[(6aS)-3-chloro-2-(5-methyl-1H-indazol-4-yl)-5,6,6a,7,9,10-hexahydro-8H-pyrazino[1',2':5,6][1,5]oxazocino[4,3,2-de]quinazolin-8-yl]-2-propen-1-one
組成式:C25 H25 Cl N6 O2
SMILES:CCC(=O)N1CCN2[CH](CCOc3c(Cl)c(cc4ncnc2c34)c5c(C)ccc6n[nH]cc56)C1
InChi:InChI=1S/C25H25ClN6O2/c1-3-20(33)31-7-8-32-15(12-31)6-9-34-24-22-19(27-13-28-25(22)32)10-16(23(24)26)21-14(2)4-5-18-17(21)11-29-30-18/h4-5,10-11,13,15H,3,6-9,12H2,1-2H3,(H,29,30)/t15-/m0/s1
定義日:2021-05-27
最終更新日:2022-04-15
公開日:2022-04-20

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件を2024-10-02に公開中

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