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OO2
OO2
表記:[(2~{R},3~{S},4~{R},5~{R})-5-[2-chloranyl-6-(cyclopentylamino)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxymethylphosphonic acid
組成式:C16 H23 Cl N5 O7 P
SMILES:O[CH]1[CH](O)[CH](O[CH]1COC[P](O)(O)=O)n2cnc3c(NC4CCCC4)nc(Cl)nc23
InChi:InChI=1S/C16H23ClN5O7P/c17-16-20-13(19-8-3-1-2-4-8)10-14(21-16)22(6-18-10)15-12(24)11(23)9(29-15)5-28-7-30(25,26)27/h6,8-9,11-12,15,23-24H,1-5,7H2,(H,19,20,21)(H2,25,26,27)/t9-,11-,12-,15-/m1/s1
定義日:2020-03-23
最終更新日:2021-01-15
公開日:2021-01-20
識別子（ID）:[(2~{R},3~{S},4~{R},5~{R})-5-[2-chloranyl-6-(cyclopentylamino)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxymethylphosphonic acid
OO5
OO5
表記:[(2~{R},3~{S},4~{R},5~{R})-5-[6-chloranyl-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxymethylphosphonic acid
組成式:C16 H23 Cl N5 O7 P
SMILES:O[CH]1[CH](O)[CH](O[CH]1COC[P](O)(O)=O)n2ncc3c(NC4CCCC4)nc(Cl)nc23
InChi:InChI=1S/C16H23ClN5O7P/c17-16-20-13(19-8-3-1-2-4-8)9-5-18-22(14(9)21-16)15-12(24)11(23)10(29-15)6-28-7-30(25,26)27/h5,8,10-12,15,23-24H,1-4,6-7H2,(H,19,20,21)(H2,25,26,27)/t10-,11-,12-,15-/m1/s1
定義日:2020-03-23
最終更新日:2021-01-15
公開日:2021-01-20
識別子（ID）:[(2~{R},3~{S},4~{R},5~{R})-5-[6-chloranyl-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxymethylphosphonic acid
OWT
OWT
表記:~{N}-[(5~{S})-6-azanyl-5-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-6-oxidanylidene-hexyl]-2,3-bis(oxidanyl)benzamide
組成式:C45 H55 F N10 O13
SMILES:CC(=O)NCC1CN(C(=O)O1)c2ccc(N3CCN(CC3)C(=O)COCCOCCn4cc(CNC(=O)[CH](CCCCNC(=O)c5cccc(O)c5O)NC(=O)c6cccc(O)c6O)nn4)c(F)c2
InChi:InChI=1S/C45H55FN10O13/c1-28(57)48-24-31-26-56(45(66)69-31)30-11-12-36(34(46)22-30)53-14-16-54(17-15-53)39(60)27-68-21-20-67-19-18-55-25-29(51-52-55)23-49-44(65)35(50-43(64)33-7-5-10-38(59)41(33)62)8-2-3-13-47-42(63)32-6-4-9-37(58)40(32)61/h4-7,9-12,22,25,31,35,58-59,61-62H,2-3,8,13-21,23-24,26-27H2,1H3,(H,47,63)(H,48,57)(H,49,65)(H,50,64)/t31?,35-/m0/s1
定義日:2020-04-06
最終更新日:2021-01-15
公開日:2021-01-20
識別子（ID）:~{N}-[(5~{S})-6-[[1-[2-[2-[2-[4-[4-[5-(acetamidomethyl)-2-oxidanylidene-1,3-oxazolidin-3-yl]-2-fluoranyl-phenyl]piperazin-1-yl]-2-oxidanylidene-ethoxy]ethoxy]ethyl]-1,2,3-triazol-4-yl]methylamino]-5-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-6-oxidanylidene-hexyl]-2,3-bis(oxidanyl)benzamide
YK8
YK8
表記:20alpha-hydroxy-20-(5-methylhexyl)cholesterol
組成式:C28 H48 O2
SMILES:CC(C)CCCC[C](C)(O)[CH]1CC[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C
InChi:InChI=1S/C28H48O2/c1-19(2)8-6-7-15-28(5,30)25-12-11-23-22-10-9-20-18-21(29)13-16-26(20,3)24(22)14-17-27(23,25)4/h9,19,21-25,29-30H,6-8,10-18H2,1-5H3/t21-,22-,23-,24-,25-,26-,27-,28-/m0/s1
定義日:2020-11-17
最終更新日:2021-01-08
公開日:2021-01-13
識別子（ID）:(3~{S},8~{S},9~{S},10~{R},13~{S},14~{S},17~{S})-10,13-dimethyl-17-[(2~{S})-7-methyl-2-oxidanyl-octan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-ol
VR7
VR7
表記:2-hydroxy-5-(thiophen-3-yl)benzoic acid
組成式:C11 H8 O3 S
SMILES:c1c(ccc(c1C(O)=O)O)c2ccsc2
InChi:InChI=1S/C11H8O3S/c12-10-2-1-7(5-9(10)11(13)14)8-3-4-15-6-8/h1-6,12H,(H,13,14)
定義日:2020-09-09
最終更新日:2021-01-08
公開日:2021-01-13
識別子（ID）:2-hydroxy-5-(thiophen-3-yl)benzoic acid
SYQ
SYQ
表記:(S)-N-(1-cyclopropylethyl)-6-methylpicolinamide
組成式:C12 H16 N2 O
SMILES:C[CH](NC(=O)c1cccc(C)n1)C2CC2
InChi:InChI=1S/C12H16N2O/c1-8-4-3-5-11(13-8)12(15)14-9(2)10-6-7-10/h3-5,9-10H,6-7H2,1-2H3,(H,14,15)/t9-/m0/s1
別名:~{N}-[(1~{S})-1-cyclopropylethyl]-6-methyl-pyridine-2-carboxamide
定義日:2020-12-07
最終更新日:2021-01-08
公開日:2021-01-13
識別子（ID）:~{N}-[(1~{S})-1-cyclopropylethyl]-6-methyl-pyridine-2-carboxamide
X2G
X2G
表記:4-{3-[(E)-2-cyanoethenyl]-5-fluorophenoxy}-3-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenyl sulfurofluoridate
組成式:C21 H15 F2 N3 O7 S
SMILES:[C@H](=CC#N)c1cc(cc(c1)Oc2ccc(cc2OCCN3C(NC(=O)C=C3)=O)OS(=O)(=O)F)F
InChi:InChI=1S/C21H15F2N3O7S/c22-15-10-14(2-1-6-24)11-17(12-15)32-18-4-3-16(33-34(23,29)30)13-19(18)31-9-8-26-7-5-20(27)25-21(26)28/h1-5,7,10-13H,8-9H2,(H,25,27,28)/b2-1+
定義日:2020-11-23
最終更新日:2021-01-08
公開日:2021-01-13
識別子（ID）:4-{3-[(E)-2-cyanoethenyl]-5-fluorophenoxy}-3-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenyl sulfurofluoridate
X2J
X2J
表記:4-{3-chloro-5-[(E)-2-cyanoethenyl]phenoxy}-3-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenyl sulfurofluoridate
組成式:C21 H15 Cl F N3 O7 S
SMILES:[C@H](C#N)=Cc1cc(cc(c1)Oc2ccc(cc2OCCN3C(NC(=O)C=C3)=O)OS(=O)(=O)F)Cl
InChi:InChI=1S/C21H15ClFN3O7S/c22-15-10-14(2-1-6-24)11-17(12-15)32-18-4-3-16(33-34(23,29)30)13-19(18)31-9-8-26-7-5-20(27)25-21(26)28/h1-5,7,10-13H,8-9H2,(H,25,27,28)/b2-1+
定義日:2020-11-23
最終更新日:2021-01-08
公開日:2021-01-13
識別子（ID）:4-{3-chloro-5-[(E)-2-cyanoethenyl]phenoxy}-3-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenyl sulfurofluoridate
X2S
X2S
表記:4-(3-chloro-5-cyanophenoxy)-3-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenyl sulfurofluoridate
組成式:C19 H13 Cl F N3 O7 S
SMILES:N#Cc3cc(Oc1c(cc(cc1)OS(=O)(=O)F)OCCN2C=CC(=O)NC2=O)cc(c3)Cl
InChi:InChI=1S/C19H13ClFN3O7S/c20-13-7-12(11-22)8-15(9-13)30-16-2-1-14(31-32(21,27)28)10-17(16)29-6-5-24-4-3-18(25)23-19(24)26/h1-4,7-10H,5-6H2,(H,23,25,26)
定義日:2020-11-23
最終更新日:2021-01-08
公開日:2021-01-13
識別子（ID）:4-(3-chloro-5-cyanophenoxy)-3-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenyl sulfurofluoridate
X2V
X2V
表記:4-[(6-cyanonaphthalen-1-yl)oxy]-3-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenyl sulfurofluoridate
組成式:C23 H16 F N3 O7 S
SMILES:c4(C#N)ccc1c(cccc1Oc2ccc(cc2OCCN3C=CC(=O)NC3=O)OS(F)(=O)=O)c4
InChi:InChI=1S/C23H16FN3O7S/c24-35(30,31)34-17-5-7-20(21(13-17)32-11-10-27-9-8-22(28)26-23(27)29)33-19-3-1-2-16-12-15(14-25)4-6-18(16)19/h1-9,12-13H,10-11H2,(H,26,28,29)
定義日:2020-11-23
最終更新日:2021-01-08
公開日:2021-01-13
識別子（ID）:4-[(6-cyanonaphthalen-1-yl)oxy]-3-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenyl sulfurofluoridate
S5T
S5T
表記:Monolacunary Keggin (STA)
組成式:O39 Si W11
SMILES:O=[W]12(=O)O[W]345(=O)O[W]678(=O)O[W]9%10(=O)(O3)O[W]%11%12%13(=O)O[W]%14%15(=O)(O6)O[W]%16%17(=O)(O7)O[W]%18(=O)(O1)(O4)O[W]%19(=O)(=O)(O%16)O[W](=O)(=O)(O%14)(O%11)[O]%12%15[Si](O[W](=O)(=O)(O2)(O9)O%13)([O]58%10)[O]%17%18%19
InChi:InChI=1S/O4Si.35O.11W/c1-5(2,3)4
定義日:2020-11-09
最終更新日:2021-01-08
公開日:2021-01-13
QKT
QKT
表記:Diperodon (S-enantiomer)
組成式:C22 H27 N3 O4
SMILES:O=C(Nc1ccccc1)OC[CH](CN2CCCCC2)OC(=O)Nc3ccccc3
InChi:InChI=1S/C22H27N3O4/c26-21(23-18-10-4-1-5-11-18)28-17-20(16-25-14-8-3-9-15-25)29-22(27)24-19-12-6-2-7-13-19/h1-2,4-7,10-13,20H,3,8-9,14-17H2,(H,23,26)(H,24,27)/t20-/m0/s1
定義日:2020-06-23
最終更新日:2021-01-08
公開日:2021-01-13
識別子（ID）:[(2~{S})-2-(phenylcarbamoyloxy)-3-piperidin-1-yl-propyl] ~{N}-phenylcarbamate
S65
S65
表記:heptachlor endo-epoxide
組成式:C10 H5 Cl7 O
SMILES:Cl[CH]1[CH]2O[CH]2[CH]3[CH]1[C]4(Cl)C(=C(Cl)[C]3(Cl)C4(Cl)Cl)Cl
InChi:InChI=1S/C10H5Cl7O/c11-3-1-2(4-5(3)18-4)9(15)7(13)6(12)8(1,14)10(9,16)17/h1-5H/t1-,2+,3+,4+,5-,8+,9-/m0/s1
別名:(1aR,1bR,5aS,6R,6aR)-2,3,4,5,6,7,7-heptachloro-1a,1b,5,5a,6,6a-hexahydro-2H-2,5-methanoindeno[1,2-b]oxirene
定義日:2020-11-10
最終更新日:2021-01-08
公開日:2021-01-13
S68
S68
表記:endosulfan
組成式:C9 H6 Cl6 O3 S
SMILES:ClC1=C(Cl)[C]2(Cl)[CH]3CO[S](=O)OC[CH]3[C]1(Cl)C2(Cl)Cl
InChi:InChI=1S/C9H6Cl6O3S/c10-5-6(11)8(13)4-2-18-19(16)17-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2/t3-,4+,7-,8+,19+
別名:6,7,8,9,10,10-hexachloro-1,5,5a,6,9,9a-hexahydro-6,9-methanobenzo[e][1,3,2]dioxathiepine 3-oxide
定義日:2020-11-10
最終更新日:2021-01-08
公開日:2021-01-13
識別子（ID）:(1~{S},2~{R},8~{S},9~{R})-1,9,10,11,12,12-hexakis(chloranyl)-4,6-dioxa-5$l^{4}-thiatricyclo[7.2.1.0^{2,8}]dodec-10-ene 5-oxide
S6E
S6E
表記:(-)cis-chlordane
組成式:C10 H6 Cl8
SMILES:Cl[CH]1C[CH]2[CH]([CH]1Cl)[C]3(Cl)C(=C(Cl)[C]2(Cl)C3(Cl)Cl)Cl
InChi:InChI=1S/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2/t2-,3-,4-,5-,8-,9+/m1/s1
別名:(1~{S},2~{R},3~{S},4~{R},6~{R},7~{R})-1,3,4,7,8,9,10,10-octakis(chloranyl)tricyclo[5.2.1.0^{2,6}]dec-8-ene
定義日:2020-11-10
最終更新日:2021-01-08
公開日:2021-01-13
識別子（ID）:(1~{S},2~{R},3~{S},4~{R},6~{R},7~{R})-1,3,4,7,8,9,10,10-octakis(chloranyl)tricyclo[5.2.1.0^{2,6}]dec-8-ene
S6H
S6H
表記:(+)cis-chlordane
組成式:C10 H6 Cl8
SMILES:Cl[CH]1C[CH]2[CH]([CH]1Cl)[C]3(Cl)C(=C(Cl)[C]2(Cl)C3(Cl)Cl)Cl
InChi:InChI=1S/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2/t2-,3-,4-,5-,8-,9+/m0/s1
別名:(1~{R},2~{S},3~{R},4~{S},6~{S},7~{S})-1,3,4,7,8,9,10,10-octakis(chloranyl)tricyclo[5.2.1.0^{2,6}]dec-8-ene
定義日:2020-11-10
最終更新日:2021-01-08
公開日:2021-01-13
識別子（ID）:(1~{R},2~{S},3~{R},4~{S},6~{S},7~{S})-1,3,4,7,8,9,10,10-octakis(chloranyl)tricyclo[5.2.1.0^{2,6}]dec-8-ene
W9D
W9D
表記:5-{[4-{[(1S)-2-hydroxy-1-phenylethyl]amino}-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino}-3,3-dimethyl-2-benzofuran-1(3H)-one
組成式:C24 H22 N6 O4
SMILES:c1cc(cc2c1C(OC2(C)C)=O)Nc4ncc(c3ocnn3)c(n4)NC(CO)c5ccccc5
InChi:InChI=1S/C24H22N6O4/c1-24(2)18-10-15(8-9-16(18)22(32)34-24)27-23-25-11-17(21-30-26-13-33-21)20(29-23)28-19(12-31)14-6-4-3-5-7-14/h3-11,13,19,31H,12H2,1-2H3,(H2,25,27,28,29)/t19-/m1/s1
定義日:2020-10-01
最終更新日:2021-01-08
公開日:2021-01-13
識別子（ID）:5-{[4-{[(1S)-2-hydroxy-1-phenylethyl]amino}-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino}-3,3-dimethyl-2-benzofuran-1(3H)-one
S6W
S6W
表記:fipronil
組成式:C12 H4 Cl2 F6 N4 O S
SMILES:Nc1n(nc(C#N)c1[S](=O)C(F)(F)F)c2c(Cl)cc(cc2Cl)C(F)(F)F
InChi:InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2/t26-/m1/s1
別名:5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile
定義日:2020-11-10
最終更新日:2021-01-08
公開日:2021-01-13
識別子（ID）:5-azanyl-1-[2,6-bis(chloranyl)-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile
S6Y
S6Y
表記:6-(2-methylpropyl)-2-oxidanylidene-5~{H}-pyrimidine-4-carboxylic acid
組成式:C9 H12 N2 O3
SMILES:CC(C)CC1=NC(=O)NC(=C1)C(O)=O
InChi:InChI=1S/C9H12N2O3/c1-5(2)3-6-4-7(8(12)13)11-9(14)10-6/h4-5H,3H2,1-2H3,(H,12,13)(H,10,11,14)
定義日:2020-03-05
最終更新日:2021-01-08
公開日:2021-01-13
識別子（ID）:4-(2-methylpropyl)-2-oxidanylidene-1~{H}-pyrimidine-6-carboxylic acid
S6Z
S6Z
表記:oxadiazon
組成式:C15 H18 Cl2 N2 O3
SMILES:CC(C)Oc1cc(N2N=C(OC2=O)C(C)(C)C)c(Cl)cc1Cl
InChi:InChI=1S/C15H18Cl2N2O3/c1-8(2)21-12-7-11(9(16)6-10(12)17)19-14(20)22-13(18-19)15(3,4)5/h6-8H,1-5H3
別名:3-[2,4-bis(chloranyl)-5-propan-2-yloxy-phenyl]-5-~{tert}-butyl-1,3,4-oxadiazol-2-one
定義日:2020-11-10
最終更新日:2021-01-08
公開日:2021-01-13
識別子（ID）:3-[2,4-bis(chloranyl)-5-propan-2-yloxy-phenyl]-5-~{tert}-butyl-1,3,4-oxadiazol-2-one
WOY
WOY
表記:6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine
組成式:C6 H7 N3
SMILES:n2c1NCCc1cnc2
InChi:InChI=1S/C6H7N3/c1-2-8-6-5(1)3-7-4-9-6/h3-4H,1-2H2,(H,7,8,9)
定義日:2020-11-02
最終更新日:2021-01-08
公開日:2021-01-13
識別子（ID）:6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine
VUA
VUA
表記:4-(4-methylpiperidin-1-yl)-N-(2-phenylethyl)pyrimidin-2-amine
組成式:C18 H24 N4
SMILES:n2ccc(N1CCC(CC1)C)nc2NCCc3ccccc3
InChi:InChI=1S/C18H24N4/c1-15-9-13-22(14-10-15)17-8-12-20-18(21-17)19-11-7-16-5-3-2-4-6-16/h2-6,8,12,15H,7,9-11,13-14H2,1H3,(H,19,20,21)
定義日:2020-09-15
最終更新日:2021-01-08
公開日:2021-01-13
識別子（ID）:4-(4-methylpiperidin-1-yl)-N-(2-phenylethyl)pyrimidin-2-amine
VUD
VUD
表記:6-{(1S)-1-[(2-amino-6-fluoroquinolin-3-yl)oxy]ethyl}-5-(1H-pyrazol-1-yl)pyridin-2(1H)-one
組成式:C19 H16 F N5 O2
SMILES:C3(=C(C(Oc2c(nc1c(cc(cc1)F)c2)N)C)NC(=O)C=C3)n4nccc4
InChi:InChI=1S/C19H16FN5O2/c1-11(18-15(5-6-17(26)24-18)25-8-2-7-22-25)27-16-10-12-9-13(20)3-4-14(12)23-19(16)21/h2-11H,1H3,(H2,21,23)(H,24,26)/t11-/m0/s1
定義日:2020-09-15
最終更新日:2021-01-08
公開日:2021-01-13
識別子（ID）:6-{(1S)-1-[(2-amino-6-fluoroquinolin-3-yl)oxy]ethyl}-5-(1H-pyrazol-1-yl)pyridin-2(1H)-one
SMU
SMU
表記:[5,15-diphenylporphyrinato(2-)-kappa~4~N~21~,N~22~,N~23~,N~24~]manganese
組成式:C32 H20 Mn N4
SMILES:c45ccc6C(c1ccccc1)=C7C=CC=8C=C2N9C(C=C2)=C(C3=[N+](C(C=C3)=C4)[Mn]9(n56)[N+]7=8)c%10ccccc%10
InChi:InChI=1S/C32H20N4.Mn/c1-3-7-21(8-4-1)31-27-15-11-23(33-27)19-25-13-17-29(35-25)32(22-9-5-2-6-10-22)30-18-14-26(36-30)20-24-12-16-28(31)34-24
定義日:2020-08-13
最終更新日:2021-01-08
公開日:2021-01-13
識別子（ID）:[5,15-diphenylporphyrinato(2-)-kappa~4~N~21~,N~22~,N~23~,N~24~]manganese(2+)
WPS
WPS
表記:5-amino-3-methyl-1H-pyrazole-4-carbonitrile
組成式:C5 H6 N4
SMILES:n1nc(c(C#N)c1N)C
InChi:InChI=1S/C5H6N4/c1-3-4(2-6)5(7)9-8-3/h1H3,(H3,7,8,9)
定義日:2020-11-04
最終更新日:2021-01-08
公開日:2021-01-13
識別子（ID）:5-amino-3-methyl-1H-pyrazole-4-carbonitrile

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件を2025-12-03に公開中

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