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N2N
N2N
表記:dichloro{4,5-di(amino-kappaN)-N-[9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5,5a,6,8,8a,9-hexahydro-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl]pentanamide}platinum
組成式:C26 H31 Cl2 N3 O8 Pt
SMILES:COc6cc(C4c1c(cc2c(c1)OCO2)C(NC(CCC3N[Pt](Cl)(Cl)NC3)=O)C5COC(C45)=O)cc(c6O)OC
InChi:InChI=1S/C26H31N3O8.2ClH.Pt/c1-33-19-5-12(6-20(34-2)25(19)31)22-14-7-17-18(37-11-36-17)8-15(14)24(16-10-35-26(32)23(16)22)29-21(30)4-3-13(28)9-27
定義日:2017-01-23
最終更新日:2017-12-06
公開日:2017-08-23
識別子（ID）:dichloro{4,5-di(amino-kappaN)-N-[9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5,5a,6,8,8a,9-hexahydro-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl]pentanamide}platinum
N2R
N2R
表記:dichloro{4,5-di(amino-kappaN)-N-[9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5,5a,6,8,8a,9-hexahydro-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl]pentanamide}platinum
組成式:C26 H31 Cl2 N3 O8 Pt
SMILES:Cl[Pt]6(Cl)NCC(CCC(NC2c5c(C(c1cc(OC)c(c(c1)OC)O)C3C2COC3=O)cc4OCOc4c5)=O)N6
InChi:InChI=1S/C26H31N3O8.2ClH.Pt/c1-33-19-5-12(6-20(34-2)25(19)31)22-14-7-17-18(37-11-36-17)8-15(14)24(16-10-35-26(32)23(16)22)29-21(30)4-3-13(28)9-27
定義日:2016-09-15
最終更新日:2017-12-06
公開日:2017-08-23
識別子（ID）:dichloro{4,5-di(amino-kappaN)-N-[9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5,5a,6,8,8a,9-hexahydro-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl]pentanamide}platinum
N2S
N2S
表記:chloro{4,5-di(amino-kappaN)-N-[9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5,5a,6,8,8a,9-hexahydro-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl]pentanamide}platinum
組成式:C26 H31 Cl N3 O8 Pt
SMILES:Cl[Pt]6NCC(CCC(NC2c5c(C(c1cc(OC)c(c(c1)OC)O)C3C2COC3=O)cc4OCOc4c5)=O)N6
InChi:InChI=1S/C26H31N3O8.ClH.Pt/c1-33-19-5-12(6-20(34-2)25(19)31)22-14-7-17-18(37-11-36-17)8-15(14)24(16-10-35-26(32)23(16)22)29-21(30)4-3-13(28)9-27
定義日:2016-09-15
最終更新日:2017-12-06
公開日:2017-08-23
識別子（ID）:chloro{4,5-di(amino-kappaN)-N-[9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5,5a,6,8,8a,9-hexahydro-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl]pentanamide}platinum
N2W
N2W
表記:chloro{4,5-di(amino-kappaN)-N-[9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5,5a,6,8,8a,9-hexahydro-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl]pentanamide}platinum
組成式:C26 H31 Cl N3 O8 Pt
SMILES:COc1c(c(cc(c1)C2C6C(C(c4c2cc3c(OCO3)c4)NC(=O)CCC5CN[Pt](Cl)N5)COC6=O)OC)O
InChi:InChI=1S/C26H31N3O8.ClH.Pt/c1-33-19-5-12(6-20(34-2)25(19)31)22-14-7-17-18(37-11-36-17)8-15(14)24(16-10-35-26(32)23(16)22)29-21(30)4-3-13(28)9-27
定義日:2017-01-25
最終更新日:2017-12-06
公開日:2017-08-23
識別子（ID）:chloro{4,5-di(amino-kappaN)-N-[9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5,5a,6,8,8a,9-hexahydro-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl]pentanamide}platinum
WUP
WUP
表記:5,15-Diphenylporphyrin containing FE
組成式:C32 H20 Fe N4
SMILES:[Fe]1n2c3ccc2C(=C4C=CC(=N4)C=C5C=CC(=C(c6ccccc6)C7=NC(=C3)C=C7)[N]15)c8ccccc8
InChi:InChI=1S/C32H20N4.Fe/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:2017-05-17
最終更新日:2017-12-01
公開日:2017-12-06
WVP
WVP
表記:5,15-Bisethynyl-10,20-diphenylporphyrin containing FE
組成式:C36 H20 Fe N4
SMILES:C#CC1=C2C=CC3=C(c4ccccc4)C5=NC(=C(C#C)c6ccc(n6[Fe][N]23)C(=C7C=CC1=N7)c8ccccc8)C=C5
InChi:InChI=1S/C36H20N4.Fe/c1-3-25-27-15-19-31(37-27)35(23-11-7-5-8-12-23)33-21-17-29(39-33)26(4-2)30-18-22-34(40-30)36(24-13-9-6-10-14-24)32-20-16-28(25)38-32
定義日:2017-05-19
最終更新日:2017-12-01
公開日:2017-12-06
WXP
WXP
表記:5,10,15-Triphenylporphyrin cpntaining FE
組成式:C38 H24 Fe N4
SMILES:[Fe]1n2c3ccc2C(=C4C=CC(=N4)C(=C5C=CC(=C(c6ccccc6)C7=NC(=C3)C=C7)[N]15)c8ccccc8)c9ccccc9
InChi:InChI=1S/C38H24N4.Fe/c1-4-10-25(11-5-1)36-30-18-16-28(39-30)24-29-17-19-31(40-29)37(26-12-6-2-7-13-26)33-21-23-35(42-33)38(27-14-8-3-9-15-27)34-22-20-32(36)41-34
定義日:2017-05-19
最終更新日:2017-12-01
公開日:2017-12-06
WYP
WYP
表記:5-Ethynyl-10,20-diphenylporphyrin containing FE
組成式:C34 H20 Fe N4
SMILES:C#CC1=C2C=CC3=C(c4ccccc4)C5=NC(=Cc6ccc(n6[Fe][N]23)C(=C7C=CC1=N7)c8ccccc8)C=C5
InChi:InChI=1S/C34H20N4.Fe/c1-2-26-27-17-19-31(37-27)33(22-9-5-3-6-10-22)29-15-13-24(35-29)21-25-14-16-30(36-25)34(23-11-7-4-8-12-23)32-20-18-28(26)38-32
定義日:2017-05-19
最終更新日:2017-12-01
公開日:2017-12-06
E1D
E1D
表記:(7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-5,7,8-trimethyl-7,8-dihydropteridin-6(5H)-one
組成式:C15 H15 F2 N5 O2
SMILES:c13N(C(=O)C(C)N(c1nc(Nc2cc(c(c(F)c2)O)F)nc3)C)C
InChi:InChI=1S/C15H15F2N5O2/c1-7-14(24)22(3)11-6-18-15(20-13(11)21(7)2)19-8-4-9(16)12(23)10(17)5-8/h4-7,23H,1-3H3,(H,18,19,20)/t7-/m1/s1
定義日:2017-11-22
最終更新日:2017-12-01
公開日:2017-12-06
識別子（ID）:(7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-5,7,8-trimethyl-7,8-dihydropteridin-6(5H)-one
6DL
6DL
表記:5-(5-Bromo-2,4-dihydroxy-phenyl)-4-(2-fluoro-phenyl)-2,4-dihydro-[1,2,4]triazol-3-one
組成式:C14 H9 Br F N3 O3
SMILES:Oc1cc(O)c(cc1Br)C2=NNC(=O)N2c3ccccc3F
InChi:InChI=1S/C14H9BrFN3O3/c15-8-5-7(11(20)6-12(8)21)13-17-18-14(22)19(13)10-4-2-1-3-9(10)16/h1-6,20-21H,(H,18,22)
定義日:2016-03-30
最終更新日:2017-12-01
公開日:2017-12-06
識別子（ID）:3-[5-bromanyl-2,4-bis(oxidanyl)phenyl]-4-(2-fluorophenyl)-1~{H}-1,2,4-triazol-5-one
6FF
6FF
表記:5-[4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methyl-N-propylbenzene-1-sulfonamide
組成式:C18 H19 F N4 O5 S
SMILES:c3(O)cc(c(C1=NNC(N1c2ccccc2F)=O)cc3S(=O)(=O)N(C)CCC)O
InChi:InChI=1S/C18H19FN4O5S/c1-3-8-22(2)29(27,28)16-9-11(14(24)10-15(16)25)17-20-21-18(26)23(17)13-7-5-4-6-12(13)19/h4-7,9-10,24-25H,3,8H2,1-2H3,(H,21,26)
定義日:2016-03-30
最終更新日:2017-12-01
公開日:2017-12-06
識別子（ID）:5-[4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methyl-N-propylbenzene-1-sulfonamide
6FJ
6FJ
表記:5-[4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-N-[(furan-2-yl)methyl]-2,4-dihydroxy-N-methylbenzamide
組成式:C21 H17 F N4 O5
SMILES:c1cccc(c1N4C(c3c(cc(O)c(C(=O)N(Cc2ccco2)C)c3)O)=NNC4=O)F
InChi:InChI=1S/C21H17FN4O5/c1-25(11-12-5-4-8-31-12)20(29)14-9-13(17(27)10-18(14)28)19-23-24-21(30)26(19)16-7-3-2-6-15(16)22/h2-10,27-28H,11H2,1H3,(H,24,30)
定義日:2016-03-30
最終更新日:2017-12-01
公開日:2017-12-06
識別子（ID）:5-[4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-N-[(furan-2-yl)methyl]-2,4-dihydroxy-N-methylbenzamide
7KD
7KD
表記:~{N}-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
組成式:C20 H21 F3 N8 O3 S
SMILES:CNC(=O)c1ccc(Nc2ncc(c(NCc3nccnc3N(C)[S](C)(=O)=O)n2)C(F)(F)F)cc1
InChi:InChI=1S/C20H21F3N8O3S/c1-24-18(32)12-4-6-13(7-5-12)29-19-28-10-14(20(21,22)23)16(30-19)27-11-15-17(26-9-8-25-15)31(2)35(3,33)34/h4-10H,11H2,1-3H3,(H,24,32)(H2,27,28,29,30)
定義日:2016-11-04
最終更新日:2017-12-01
公開日:2017-12-06
識別子（ID）:~{N}-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
M1Y
M1Y
表記:(1S)-1,4-anhydro-1-(1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-5-O-phosphono-D-xylitol
組成式:C10 H15 N2 O9 P
SMILES:CN2C(=O)NC(=O)C(C1C(O)C(O)C(COP(=O)(O)O)O1)=C2
InChi:InChI=1S/C10H15N2O9P/c1-12-2-4(9(15)11-10(12)16)8-7(14)6(13)5(21-8)3-20-22(17,18)19/h2,5-8,13-14H,3H2,1H3,(H,11,15,16)(H2,17,18,19)/t5-,6+,7-,8+/m1/s1
定義日:2017-09-13
最終更新日:2017-12-01
公開日:2017-12-06
識別子（ID）:(1S)-1,4-anhydro-1-(1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-5-O-phosphono-D-xylitol
83L
83L
表記:10,20-Diphenyl-5,15-diaza-porphyrin containing FE
組成式:C30 H18 Fe N6
SMILES:[Fe]1[N]2C3=NC4=NC(=C(c5ccccc5)c6ccc(N=C7C=CC(=N7)C(=C2C=C3)c8ccccc8)n16)C=C4
InChi:InChI=1S/C30H18N6.Fe/c1-3-7-19(8-4-1)29-21-11-15-25(31-21)35-27-17-13-23(33-27)30(20-9-5-2-6-10-20)24-14-18-28(34-24)36-26-16-12-22(29)32-26
定義日:2017-03-31
最終更新日:2017-12-01
公開日:2017-12-06
87O
87O
表記:phosphono hexadecanoate
組成式:C16 H33 O5 P
SMILES:CCCCCCCCCCCCCCCC(=O)O[P](O)(O)=O
InChi:InChI=1S/C16H33O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)21-22(18,19)20/h2-15H2,1H3,(H2,18,19,20)
定義日:2017-05-02
最終更新日:2017-12-01
公開日:2017-12-06
識別子（ID）:phosphono hexadecanoate
7N4
7N4
表記:{3-chloro-4-[(2-fluorophenyl)methoxy]phenyl}borinic acid
組成式:C13 H11 B Cl F O2
SMILES:B(c1cc(c(cc1)OCc2ccccc2F)Cl)O
InChi:InChI=1S/C13H11BClFO2/c15-11-7-10(14-17)5-6-13(11)18-8-9-3-1-2-4-12(9)16/h1-7,14,17H,8H2
定義日:2016-11-21
最終更新日:2017-12-01
公開日:2017-12-06
識別子（ID）:{3-chloro-4-[(2-fluorophenyl)methoxy]phenyl}borinic acid
7NM
7NM
表記:[3-(benzyloxy)-4-methylphenyl]borinic acid
組成式:C14 H15 B O2
SMILES:Cc2c(OCc1ccccc1)cc(cc2)BO
InChi:InChI=1S/C14H15BO2/c1-11-7-8-13(15-16)9-14(11)17-10-12-5-3-2-4-6-12/h2-9,15-16H,10H2,1H3
定義日:2016-11-21
最終更新日:2017-12-01
公開日:2017-12-06
識別子（ID）:[3-(benzyloxy)-4-methylphenyl]borinic acid
7NS
7NS
表記:[3-bromo-5-(pyrrolidin-1-yl)phenyl]borinic acid
組成式:C10 H13 B Br N O
SMILES:Brc1cc(BO)cc(c1)N2CCCC2
InChi:InChI=1S/C10H13BBrNO/c12-9-5-8(11-14)6-10(7-9)13-3-1-2-4-13/h5-7,11,14H,1-4H2
定義日:2016-11-21
最終更新日:2017-12-01
公開日:2017-12-06
識別子（ID）:[3-bromo-5-(pyrrolidin-1-yl)phenyl]borinic acid
7O8
7O8
表記:5-[(4-chlorophenyl)methylsulfanyl]thiophene-2-sulfonamide
組成式:C11 H10 Cl N O2 S3
SMILES:N[S](=O)(=O)c1sc(SCc2ccc(Cl)cc2)cc1
InChi:InChI=1S/C11H10ClNO2S3/c12-9-3-1-8(2-4-9)7-16-10-5-6-11(17-10)18(13,14)15/h1-6H,7H2,(H2,13,14,15)
定義日:2016-12-01
最終更新日:2017-12-01
公開日:2017-12-06
識別子（ID）:5-[(4-chlorophenyl)methylsulfanyl]thiophene-2-sulfonamide
7PJ
7PJ
表記:[(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]acetic acid
組成式:C7 H7 N5 O3 S
SMILES:c21c(nc(n1)SCC(O)=O)N=C(N)NC2=O
InChi:InChI=1S/C7H7N5O3S/c8-6-10-4-3(5(15)12-6)9-7(11-4)16-1-2(13)14/h1H2,(H,13,14)(H4,8,9,10,11,12,15)
定義日:2016-11-28
最終更新日:2017-12-01
公開日:2017-12-06
識別子（ID）:[(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]acetic acid
7PM
7PM
表記:(2R)-[(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl](phenyl)acetic acid
組成式:C13 H11 N5 O3 S
SMILES:c1ccc(cc1)C(C(O)=O)Sc3nc2c(C(NC(N)=N2)=O)n3
InChi:InChI=1S/C13H11N5O3S/c14-12-16-9-7(10(19)18-12)15-13(17-9)22-8(11(20)21)6-4-2-1-3-5-6/h1-5,8H,(H,20,21)(H4,14,15,16,17,18,19)/t8-/m1/s1
定義日:2016-11-28
最終更新日:2017-12-01
公開日:2017-12-06
識別子（ID）:(2R)-[(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl](phenyl)acetic acid
QQZ
QQZ
表記:phosphonooxy-[[[6-(1~{H}-1,2,3,4-tetrazol-5-yl)pyridin-3-yl]sulfonylamino]methyl]borinic acid
組成式:C7 H10 B N6 O7 P S
SMILES:OB(CN[S](=O)(=O)c1ccc(nc1)c2[nH]nnn2)O[P](O)(O)=O
InChi:InChI=1S/C7H10BN6O7PS/c15-8(21-22(16,17)18)4-10-23(19,20)5-1-2-6(9-3-5)7-11-13-14-12-7/h1-3,10,15H,4H2,(H2,16,17,18)(H,11,12,13,14)
定義日:2017-07-05
最終更新日:2017-12-01
公開日:2017-12-06
識別子（ID）:phosphonooxy-[[[6-(1~{H}-1,2,3,4-tetrazol-5-yl)pyridin-3-yl]sulfonylamino]methyl]borinic acid
7PS
7PS
表記:2-[(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]-N-methylacetamide
組成式:C8 H10 N6 O2 S
SMILES:c21c(nc(SCC(=O)NC)n1)N=C(N)NC2=O
InChi:InChI=1S/C8H10N6O2S/c1-10-3(15)2-17-8-11-4-5(13-8)12-7(9)14-6(4)16/h2H2,1H3,(H,10,15)(H4,9,11,12,13,14,16)
定義日:2016-11-28
最終更新日:2017-12-01
公開日:2017-12-06
識別子（ID）:2-[(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]-N-methylacetamide
7PV
7PV
表記:4-{2-[(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]ethyl}benzene-1-sulfonamide
組成式:C13 H14 N6 O3 S2
SMILES:c3(CCSc2nc1c(C(NC(N)=N1)=O)n2)ccc(cc3)S(N)(=O)=O
InChi:InChI=1S/C13H14N6O3S2/c14-12-17-10-9(11(20)19-12)16-13(18-10)23-6-5-7-1-3-8(4-2-7)24(15,21)22/h1-4H,5-6H2,(H2,15,21,22)(H4,14,16,17,18,19,20)
定義日:2016-11-28
最終更新日:2017-12-01
公開日:2017-12-06
識別子（ID）:4-{2-[(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]ethyl}benzene-1-sulfonamide

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