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QOI
QOI
表記:1,3,8-tris(oxidanyl)anthracene-9,10-dione
組成式:C14 H8 O5
SMILES:Oc1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1
InChi:InChI=1S/C14H8O5/c15-6-4-8-12(10(17)5-6)14(19)11-7(13(8)18)2-1-3-9(11)16/h1-5,15-17H
定義日:2022-11-10
最終更新日:2023-03-03
公開日:2023-03-08
識別子（ID）:1,3,8-tris(oxidanyl)anthracene-9,10-dione
TIE
TIE
表記:(3R)-1-[2-(4-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]-N-{[4-(methylsulfanyl)phenyl]methyl}piperidine-3-carboxamide
組成式:C26 H28 N6 O S
SMILES:CSc1ccc(cc1)CNC(=O)C1CCCN(C1)c1ncnc2nn(cc12)c1ccc(C)cc1
InChi:InChI=1S/C26H28N6OS/c1-18-5-9-21(10-6-18)32-16-23-24(30-32)28-17-29-25(23)31-13-3-4-20(15-31)26(33)27-14-19-7-11-22(34-2)12-8-19/h5-12,16-17,20H,3-4,13-15H2,1-2H3,(H,27,33)/t20-/m1/s1
定義日:2022-07-25
最終更新日:2023-03-03
公開日:2023-03-08
識別子（ID）:(3R)-1-[2-(4-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]-N-{[4-(methylsulfanyl)phenyl]methyl}piperidine-3-carboxamide
Q9I
Q9I
表記:4-chloranyl-~{N}-methoxy-~{N}-methyl-benzenesulfonamide
組成式:C8 H10 Cl N O3 S
SMILES:CON(C)[S](=O)(=O)c1ccc(Cl)cc1
InChi:InChI=1S/C8H10ClNO3S/c1-10(13-2)14(11,12)8-5-3-7(9)4-6-8/h3-6H,1-2H3
定義日:2022-10-17
最終更新日:2023-03-03
公開日:2023-03-08
識別子（ID）:4-chloranyl-~{N}-methoxy-~{N}-methyl-benzenesulfonamide
QOT
QOT
表記:3,8-dimethoxy-1-oxidanyl-anthracene-9,10-dione
組成式:C16 H12 O5
SMILES:COc1cc(O)c2C(=O)c3c(OC)cccc3C(=O)c2c1
InChi:InChI=1S/C16H12O5/c1-20-8-6-10-13(11(17)7-8)16(19)14-9(15(10)18)4-3-5-12(14)21-2/h3-7,17H,1-2H3
定義日:2022-11-10
最終更新日:2023-03-03
公開日:2023-03-08
識別子（ID）:3,8-dimethoxy-1-oxidanyl-anthracene-9,10-dione
QP3
QP3
表記:1,3-dimethoxy-8-oxidanyl-anthracene-9,10-dione
組成式:C16 H12 O5
SMILES:COc1cc(OC)c2C(=O)c3c(O)cccc3C(=O)c2c1
InChi:InChI=1S/C16H12O5/c1-20-8-6-10-14(12(7-8)21-2)16(19)13-9(15(10)18)4-3-5-11(13)17/h3-7,17H,1-2H3
定義日:2022-11-10
最終更新日:2023-03-03
公開日:2023-03-08
識別子（ID）:1,3-dimethoxy-8-oxidanyl-anthracene-9,10-dione
TIW
TIW
表記:(3S)-1-[2-(4-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]-N-{[4-(methylsulfanyl)phenyl]methyl}piperidine-3-carboxamide
組成式:C26 H28 N6 O S
SMILES:CSc1ccc(cc1)CNC(=O)C1CCCN(C1)c1ncnc2nn(cc12)c1ccc(C)cc1
InChi:InChI=1S/C26H28N6OS/c1-18-5-9-21(10-6-18)32-16-23-24(30-32)28-17-29-25(23)31-13-3-4-20(15-31)26(33)27-14-19-7-11-22(34-2)12-8-19/h5-12,16-17,20H,3-4,13-15H2,1-2H3,(H,27,33)/t20-/m0/s1
定義日:2022-07-25
最終更新日:2023-03-03
公開日:2023-03-08
識別子（ID）:(3S)-1-[2-(4-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]-N-{[4-(methylsulfanyl)phenyl]methyl}piperidine-3-carboxamide
QPF
QPF
表記:1-methoxy-3,8-bis(oxidanyl)anthracene-9,10-dione
組成式:C15 H10 O5
SMILES:COc1cc(O)cc2C(=O)c3cccc(O)c3C(=O)c12
InChi:InChI=1S/C15H10O5/c1-20-11-6-7(16)5-9-13(11)15(19)12-8(14(9)18)3-2-4-10(12)17/h2-6,16-17H,1H3
定義日:2022-11-10
最終更新日:2023-03-03
公開日:2023-03-08
識別子（ID）:1-methoxy-3,8-bis(oxidanyl)anthracene-9,10-dione
QA9
QA9
表記:1-(4-aminophenyl)sulfonylguanidine
組成式:C7 H10 N4 O2 S
SMILES:NC(=N)N[S](=O)(=O)c1ccc(N)cc1
InChi:InChI=1S/C7H10N4O2S/c8-5-1-3-6(4-2-5)14(12,13)11-7(9)10/h1-4H,8H2,(H4,9,10,11)
定義日:2022-10-17
最終更新日:2023-03-03
公開日:2023-03-08
識別子（ID）:1-(4-aminophenyl)sulfonylguanidine
QPO
QPO
表記:3-methoxy-1,8-bis(oxidanyl)anthracene-9,10-dione
組成式:C15 H10 O5
SMILES:COc1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1
InChi:InChI=1S/C15H10O5/c1-20-7-5-9-13(11(17)6-7)15(19)12-8(14(9)18)3-2-4-10(12)16/h2-6,16-17H,1H3
定義日:2022-11-10
最終更新日:2023-03-03
公開日:2023-03-08
識別子（ID）:3-methoxy-1,8-bis(oxidanyl)anthracene-9,10-dione
R3K
R3K
表記:pyridine-2,5-dicarboxylic acid
組成式:C7 H5 N O4
SMILES:OC(=O)c1ccc(cn1)C(=O)O
InChi:InChI=1S/C7H5NO4/c9-6(10)4-1-2-5(7(11)12)8-3-4/h1-3H,(H,9,10)(H,11,12)
定義日:2022-06-15
最終更新日:2023-03-03
公開日:2023-03-08
識別子（ID）:pyridine-2,5-dicarboxylic acid
R3L
R3L
表記:4-methyl-~{N}-(3-methylphenyl)-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
組成式:C26 H23 N7 O
SMILES:Cn1ncc2c(Nc3cc(ccc3C)C(=O)Nc4cccc(C)c4)nc(nc12)c5cccnc5
InChi:InChI=1S/C26H23N7O/c1-16-6-4-8-20(12-16)29-26(34)18-10-9-17(2)22(13-18)30-24-21-15-28-33(3)25(21)32-23(31-24)19-7-5-11-27-14-19/h4-15H,1-3H3,(H,29,34)(H,30,31,32)
定義日:2022-11-23
最終更新日:2023-03-03
公開日:2023-03-08
識別子（ID）:4-methyl-~{N}-(3-methylphenyl)-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
QAU
QAU
表記:3-oxidanylbenzenesulfonamide
組成式:C6 H7 N O3 S
SMILES:N[S](=O)(=O)c1cccc(O)c1
InChi:InChI=1S/C6H7NO3S/c7-11(9,10)6-3-1-2-5(8)4-6/h1-4,8H,(H2,7,9,10)
定義日:2022-10-17
最終更新日:2023-03-03
公開日:2023-03-08
識別子（ID）:3-oxidanylbenzenesulfonamide
QB0
QB0
表記:phenylsulfonylcarbamodithioic acid
組成式:C7 H7 N O2 S3
SMILES:SC(=S)N[S](=O)(=O)c1ccccc1
InChi:InChI=1S/C7H7NO2S3/c9-13(10,8-7(11)12)6-4-2-1-3-5-6/h1-5H,(H2,8,11,12)
定義日:2022-10-17
最終更新日:2023-03-03
公開日:2023-03-08
識別子（ID）:phenylsulfonylcarbamodithioic acid
QB6
QB6
表記:3-azanyl-4-oxidanyl-benzenesulfonamide
組成式:C6 H8 N2 O3 S
SMILES:Nc1cc(ccc1O)[S](N)(=O)=O
InChi:InChI=1S/C6H8N2O3S/c7-5-3-4(12(8,10)11)1-2-6(5)9/h1-3,9H,7H2,(H2,8,10,11)
定義日:2022-10-17
最終更新日:2023-03-03
公開日:2023-03-08
識別子（ID）:3-azanyl-4-oxidanyl-benzenesulfonamide
TKF
TKF
表記:(3S)-N-[(1-benzothiophen-5-yl)methyl]-1-{2-[4-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidine-3-carboxamide
組成式:C27 H23 F3 N6 O S
SMILES:FC(F)(F)c1ccc(cc1)n1cc2c(n1)ncnc2N1CCCC(C1)C(=O)NCc1cc2ccsc2cc1
InChi:InChI=1S/C27H23F3N6OS/c28-27(29,30)20-4-6-21(7-5-20)36-15-22-24(34-36)32-16-33-25(22)35-10-1-2-19(14-35)26(37)31-13-17-3-8-23-18(12-17)9-11-38-23/h3-9,11-12,15-16,19H,1-2,10,13-14H2,(H,31,37)/t19-/m0/s1
定義日:2022-07-26
最終更新日:2023-03-03
公開日:2023-03-08
識別子（ID）:(3S)-N-[(1-benzothiophen-5-yl)methyl]-1-{2-[4-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidine-3-carboxamide
RJU
RJU
表記:Mn-Mo(6)-N(2)-O(24)-C(8) cluster
組成式:C8 H16 Mn Mo6 N2 O24
SMILES:NC12C[O++]34[Mn]5678[O++]9(C1)[Mo]%10%11([O-])([O-])O[Mo]3%12([O-])([O-])O[Mo]4%13([O-])([O-])O[Mo]%14%15([O-])([O-])O[Mo]%16([O-])([O-])(O[Mo]9([O-])([O-])(O%10)[O++]5%16CC(N)(C[O++]6%11%12)C[O++]7%13%14)[O++]8%15C2
InChi:InChI=1S/2C4H8NO3.Mn.6Mo.18O/c2*5-4(1-6,2-7)3-8
別名:amine-functionalised Anderson-Evans polyoxometalate
定義日:2022-11-30
最終更新日:2023-03-03
公開日:2023-03-08
識別子（ID）:1,1,3,3,15,15,17,17,19,19,21,21-dodecakis(oxidanylidene)-2,4$l^{4},8$l^{4},10$l^{4},14$l^{4},16,18,20,22,23$l^{4},25$l^{4},27-dodecaoxa-9$l^{6}-mangana-1$l^{8},3$l^{8},15$l^{8},17$l^{8},19$l^{8},21$l^{8}-hexamolybdahexadecacyclo[10.10.2.2^{6,15}.1^{3,15}.0^{1,4}.0^{3,14}.0^{4,9}.0^{8,19}.0^{8,21}.0^{9,14}.0^{9,23}.0^{10,17}.0^{10,19}.0^{21,23}.0^{9,25}.0^{17,25}]heptacosane-6,12-diamine
5YP
5YP
表記:4-[(3-ethanoylphenyl)sulfamoyl]-~{N}-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]benzamide
組成式:C24 H18 F N3 O4 S2
SMILES:CC(=O)c1cccc(N[S](=O)(=O)c2ccc(cc2)C(=O)Nc3scc(n3)c4cccc(F)c4)c1
InChi:InChI=1S/C24H18FN3O4S2/c1-15(29)17-4-3-7-20(13-17)28-34(31,32)21-10-8-16(9-11-21)23(30)27-24-26-22(14-33-24)18-5-2-6-19(25)12-18/h2-14,28H,1H3,(H,26,27,30)
定義日:2021-08-31
最終更新日:2023-03-03
公開日:2023-03-08
識別子（ID）:4-[(3-ethanoylphenyl)sulfamoyl]-~{N}-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]benzamide
8DK
8DK
表記:N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3,4-dimethylphenyl)-7-oxidanylidene-[1,2,3]triazolo[4,5-d]pyrimidin-6-yl]ethanamide
組成式:C22 H20 N6 O4
SMILES:Cc1ccc(cc1C)n2nnc3C(=O)N(CC(=O)NCc4ccc5OCOc5c4)C=Nc23
InChi:InChI=1S/C22H20N6O4/c1-13-3-5-16(7-14(13)2)28-21-20(25-26-28)22(30)27(11-24-21)10-19(29)23-9-15-4-6-17-18(8-15)32-12-31-17/h3-8,11H,9-10,12H2,1-2H3,(H,23,29)
定義日:2022-03-08
最終更新日:2023-03-03
公開日:2023-03-08
識別子（ID）:~{N}-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3,4-dimethylphenyl)-7-oxidanylidene-[1,2,3]triazolo[4,5-d]pyrimidin-6-yl]ethanamide
8FO
8FO
表記:(2~{R})-2-[4-(3-fluoranyl-4-methyl-phenyl)-3-(trifluoromethyl)phenyl]butanoic acid
組成式:C18 H16 F4 O2
SMILES:CC[CH](C(O)=O)c1ccc(c2ccc(C)c(F)c2)c(c1)C(F)(F)F
InChi:InChI=1S/C18H16F4O2/c1-3-13(17(23)24)11-6-7-14(15(8-11)18(20,21)22)12-5-4-10(2)16(19)9-12/h4-9,13H,3H2,1-2H3,(H,23,24)/t13-/m1/s1
定義日:2022-03-08
最終更新日:2023-03-03
公開日:2023-03-08
識別子（ID）:(2~{R})-2-[4-(3-fluoranyl-4-methyl-phenyl)-3-(trifluoromethyl)phenyl]butanoic acid
JNQ
JNQ
表記:(2S,3R,4S)-2-[(2S,3R)-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid
組成式:C16 H23 N3 O5 S2
SMILES:C[CH](O)[CH]([CH]1N=C([CH](SC2CN(C2)C3=NCCS3)[CH]1C)C(O)=O)C(O)=O
InChi:InChI=1S/C16H23N3O5S2/c1-7-11(10(8(2)20)14(21)22)18-12(15(23)24)13(7)26-9-5-19(6-9)16-17-3-4-25-16/h7-11,13,20H,3-6H2,1-2H3,(H,21,22)(H,23,24)/t7-,8-,10-,11-,13+/m1/s1
別名:hydrolysed tebipenem
定義日:2022-05-06
最終更新日:2023-03-03
公開日:2023-03-08
識別子（ID）:(2~{S},3~{R},4~{S})-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-3-methyl-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid
JNX
JNX
表記:(2~{R},5~{S})-5-(aminocarbonyloxymethyl)-2-[(1~{S})-1-methoxy-2-oxidanyl-2-oxidanylidene-1-(2-thiophen-2-ylethanoylamino)ethyl]-5,6-dihydro-2~{H}-1,3-thiazine-4-carboxylic acid
組成式:C16 H19 N3 O8 S2
SMILES:CO[C](NC(=O)Cc1sccc1)([CH]2SC[CH](COC(N)=O)C(=N2)C(O)=O)C(O)=O
InChi:InChI=1S/C16H19N3O8S2/c1-26-16(14(23)24,19-10(20)5-9-3-2-4-28-9)13-18-11(12(21)22)8(7-29-13)6-27-15(17)25/h2-4,8,13H,5-7H2,1H3,(H2,17,25)(H,19,20)(H,21,22)(H,23,24)/t8-,13+,16+/m0/s1
別名:hydrolysed cefoxitin
定義日:2022-05-06
最終更新日:2023-03-03
公開日:2023-03-08
識別子（ID）:(2~{R},5~{S})-5-(aminocarbonyloxymethyl)-2-[(1~{S})-1-methoxy-2-oxidanyl-2-oxidanylidene-1-(2-thiophen-2-ylethanoylamino)ethyl]-5,6-dihydro-2~{H}-1,3-thiazine-4-carboxylic acid
JO9
JO9
表記:(2~{R},4~{S})-2-[(1~{R})-2-(azepan-1-yl)-1-formamido-2-oxidanylidene-ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
組成式:C15 H25 N3 O4 S
SMILES:CC1(C)S[CH](N[CH]1C(O)=O)[CH](NC=O)C(=O)N2CCCCCC2
InChi:InChI=1S/C15H25N3O4S/c1-15(2)11(14(21)22)17-12(23-15)10(16-9-19)13(20)18-7-5-3-4-6-8-18/h9-12,17H,3-8H2,1-2H3,(H,16,19)(H,21,22)/t10-,11-,12+/m0/s1
別名:mecillinam degradation product
定義日:2022-05-06
最終更新日:2023-03-03
公開日:2023-03-08
識別子（ID）:(2~{R},4~{S})-2-[(1~{R})-2-(azepan-1-yl)-1-formamido-2-oxidanylidene-ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
JOI
JOI
表記:(2R,4S)-2-[(2S,3R)-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]sulfanyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid
組成式:C15 H23 N3 O5 S
SMILES:C[CH](O)[CH]([CH]1C[CH](S[CH]2CCN(C2)C(C)=N)C(=N1)C(O)=O)C(O)=O
InChi:InChI=1S/C15H23N3O5S/c1-7(19)12(14(20)21)10-5-11(13(17-10)15(22)23)24-9-3-4-18(6-9)8(2)16/h7,9-12,16,19H,3-6H2,1-2H3,(H,20,21)(H,22,23)/b16-8+/t7-,9+,10-,11+,12-/m1/s1
別名:hydrolysed panipenem
定義日:2022-05-06
最終更新日:2023-03-03
公開日:2023-03-08
識別子（ID）:(2~{R},4~{S})-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-[(3~{S})-1-ethanimidoylpyrrolidin-3-yl]sulfanyl-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid
JOU
JOU
表記:(2R,5R)-2-[(1S)-1-[2-(cyanomethylsulfanyl)ethanoylamino]-1-methoxy-2-oxidanyl-2-oxidanylidene-ethyl]-5-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanylmethyl]-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
組成式:C15 H19 N7 O6 S3
SMILES:CO[C](NC(=O)CSCC#N)([CH]1SC[CH](CSc2nnnn2C)C(=N1)C(O)=O)C(O)=O
InChi:InChI=1S/C15H19N7O6S3/c1-22-14(19-20-21-22)31-6-8-5-30-12(17-10(8)11(24)25)15(28-2,13(26)27)18-9(23)7-29-4-3-16/h8,12H,4-7H2,1-2H3,(H,18,23)(H,24,25)(H,26,27)/t8-,12-,15-/m1/s1
別名:hydrolysed cefmetazole
定義日:2022-05-06
最終更新日:2023-03-03
公開日:2023-03-08
識別子（ID）:(2~{R},5~{R})-2-[(1~{S})-1-[2-(cyanomethylsulfanyl)ethanoylamino]-1-methoxy-2-oxidanyl-2-oxidanylidene-ethyl]-5-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanylmethyl]-5,6-dihydro-2~{H}-1,3-thiazine-4-carboxylic acid
Y3E
Y3E
表記:4-phenyl-1,3-thiazole-2(3H)-thione
組成式:C9 H7 N S2
SMILES:S=C1NC(=CS1)c1ccccc1
InChi:InChI=1S/C9H7NS2/c11-9-10-8(6-12-9)7-4-2-1-3-5-7/h1-6H,(H,10,11)
定義日:2023-01-03
最終更新日:2023-02-24
公開日:2023-03-01
識別子（ID）:4-phenyl-1,3-thiazole-2(3H)-thione

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