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8AG
8AG
表記:8-[ACETYL(ANTHRACEN-2-YL)AMINO]-2'-DEOXYGUANOSINE 5'-(DIHYDROGEN PHOSPHATE)
組成式:C26 H27 N6 O8 P
SMILES:O=C(N(c3cc2cc1ccccc1cc2cc3)C5N(C=4N=C(N)NC(=O)C=4N5)C6OC(C(O)C6)COP(=O)(O)O)C
InChi:InChI=1S/C26H27N6O8P/c1-13(33)31(18-7-6-16-8-14-4-2-3-5-15(14)9-17(16)10-18)26-28-22-23(29-25(27)30-24(22)35)32(26)21-11-19(34)20(40-21)12-39-41(36,37)38/h2-10,19-21,26,28,34H,11-12H2,1H3,(H2,36,37,38)(H3,27,29,30,35)/t19-,20+,21+,26+/m0/s1
定義日:2010-06-07
最終更新日:2019-05-03
識別子（ID）:8-[acetyl(anthracen-2-yl)amino]-2'-deoxyguanosine 5'-(dihydrogen phosphate)
J08
J08
表記:4-[(5-phenyl-1~{H}-imidazol-2-yl)methylamino]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide
組成式:C23 H22 N6 O
SMILES:NC(=N)c1ccc(NCc2[nH]c(cn2)c3ccccc3)cc1OCc4cccnc4
InChi:InChI=1S/C23H22N6O/c24-23(25)19-9-8-18(11-21(19)30-15-16-5-4-10-26-12-16)27-14-22-28-13-20(29-22)17-6-2-1-3-7-17/h1-13,27H,14-15H2,(H3,24,25)(H,28,29)
定義日:2019-01-10
最終更新日:2019-05-03
公開日:2019-05-08
識別子（ID）:4-[(5-phenyl-1~{H}-imidazol-2-yl)methylamino]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide
EWE
EWE
表記:[(2~{S})-3-(1~{H}-indol-3-yl)-1-[(2~{E})-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylidene]hydrazinyl]-1-oxidanylidene-propan-2-yl]azanium
組成式:C19 H23 N5 O6 P
SMILES:Cc1ncc(CO[P](O)(O)=O)c(C=NNC(=O)[CH]([NH3+])Cc2c[nH]c3ccccc23)c1O
InChi:InChI=1S/C19H22N5O6P/c1-11-18(25)15(13(8-21-11)10-30-31(27,28)29)9-23-24-19(26)16(20)6-12-7-22-17-5-3-2-4-14(12)17/h2-5,7-9,16,22,25H,6,10,20H2,1H3,(H,24,26)(H2,27,28,29)/p+1/b23-9+/t16-/m0/s1
定義日:2018-04-27
最終更新日:2019-05-03
公開日:2019-05-08
識別子（ID）:[(2~{S})-3-(1~{H}-indol-3-yl)-1-[(2~{E})-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylidene]hydrazinyl]-1-oxidanylidene-propan-2-yl]azanium
EX5
EX5
表記:Jerantinine B
組成式:C24 H28 N2 O6
SMILES:CC[C]12CC(=C3Nc4cc(OC)c(OC(C)=O)cc4[C]35CCN(C[CH]6O[CH]16)[CH]25)C(=O)OC
InChi:InChI=1S/C24H28N2O6/c1-5-23-10-13(21(28)30-4)19-24(6-7-26(22(23)24)11-18-20(23)32-18)14-8-17(31-12(2)27)16(29-3)9-15(14)25-19/h8-9,18,20,22,25H,5-7,10-11H2,1-4H3/t18-,20-,22-,23+,24-/m0/s1
定義日:2018-05-01
最終更新日:2019-05-03
公開日:2019-05-08
FF5
FF5
表記:~{N}-[4-[4-[(4-sulfamoylphenyl)carbamoylamino]phenoxy]butyl]ethanamide
組成式:C19 H24 N4 O5 S
SMILES:CC(=O)NCCCCOc1ccc(NC(=O)Nc2ccc(cc2)[S](N)(=O)=O)cc1
InChi:InChI=1S/C19H24N4O5S/c1-14(24)21-12-2-3-13-28-17-8-4-15(5-9-17)22-19(25)23-16-6-10-18(11-7-16)29(20,26)27/h4-11H,2-3,12-13H2,1H3,(H,21,24)(H2,20,26,27)(H2,22,23,25)
定義日:2018-06-27
最終更新日:2019-05-03
公開日:2019-05-08
識別子（ID）:~{N}-[4-[4-[(4-sulfamoylphenyl)carbamoylamino]phenoxy]butyl]ethanamide
FFH
FFH
表記:3-[2-[2-[2-[2-(aminomethyloxy)ethoxy]ethoxy]ethoxy]ethoxy]-~{N}-[4-[4-[(4-sulfamoylphenyl)carbamoylamino]phenoxy]butyl]propanamide
組成式:C29 H45 N5 O10 S
SMILES:NCOCCOCCOCCOCCOCCC(=O)NCCCCOc1ccc(NC(=O)Nc2ccc(cc2)[S](N)(=O)=O)cc1
InChi:InChI=1S/C29H45N5O10S/c30-23-43-22-21-42-20-19-41-18-17-40-16-15-39-14-11-28(35)32-12-1-2-13-44-26-7-3-24(4-8-26)33-29(36)34-25-5-9-27(10-6-25)45(31,37)38/h3-10H,1-2,11-23,30H2,(H,32,35)(H2,31,37,38)(H2,33,34,36)
定義日:2018-06-27
最終更新日:2019-05-03
公開日:2019-05-08
識別子（ID）:3-[2-[2-[2-[2-(aminomethyloxy)ethoxy]ethoxy]ethoxy]ethoxy]-~{N}-[4-[4-[(4-sulfamoylphenyl)carbamoylamino]phenoxy]butyl]propanamide
FFW
FFW
表記:4-[[1-(4-chlorophenyl)carbonyl-5-methoxy-2-methyl-indol-3-yl]methyl]-1,2,5-oxadiazol-3-one
組成式:C20 H16 Cl N3 O4
SMILES:COc1ccc2n(c(C)c(CC3=NONC3=O)c2c1)C(=O)c4ccc(Cl)cc4
InChi:InChI=1S/C20H16ClN3O4/c1-11-15(10-17-19(25)23-28-22-17)16-9-14(27-2)7-8-18(16)24(11)20(26)12-3-5-13(21)6-4-12/h3-9H,10H2,1-2H3,(H,23,25)
定義日:2018-06-27
最終更新日:2019-05-03
公開日:2019-05-08
識別子（ID）:4-[[1-(4-chlorophenyl)carbonyl-5-methoxy-2-methyl-indol-3-yl]methyl]-1,2,5-oxadiazol-3-one
G3S
G3S
表記:4-{2-[(2,3-dioxo-1-pentyl-2,3-dihydro-1H-indol-5-yl)sulfanyl]ethyl}benzoic acid
組成式:C22 H23 N O4 S
SMILES:C(c1ccc(C(O)=O)cc1)CSc3ccc2c(C(C(=O)N2CCCCC)=O)c3
InChi:InChI=1S/C22H23NO4S/c1-2-3-4-12-23-19-10-9-17(14-18(19)20(24)21(23)25)28-13-11-15-5-7-16(8-6-15)22(26)27/h5-10,14H,2-4,11-13H2,1H3,(H,26,27)
定義日:2018-05-04
最終更新日:2019-05-03
公開日:2019-05-08
識別子（ID）:4-{2-[(2,3-dioxo-1-pentyl-2,3-dihydro-1H-indol-5-yl)sulfanyl]ethyl}benzoic acid
GJQ
GJQ
表記:(2~{R})-1-(3,4-dichlorophenyl)-2-(4-nitrophenyl)-2~{H}-1,3,5-triazine-4,6-diamine
組成式:C15 H12 Cl2 N6 O2
SMILES:NC1=N[CH](N(C(=N1)N)c2ccc(Cl)c(Cl)c2)c3ccc(cc3)[N+]([O-])=O
InChi:InChI=1S/C15H12Cl2N6O2/c16-11-6-5-10(7-12(11)17)22-13(20-14(18)21-15(22)19)8-1-3-9(4-2-8)23(24)25/h1-7,13H,(H4,18,19,20,21)/t13-/m1/s1
定義日:2018-09-18
最終更新日:2019-05-03
公開日:2019-05-08
識別子（ID）:(2~{R})-1-(3,4-dichlorophenyl)-2-(4-nitrophenyl)-2~{H}-1,3,5-triazine-4,6-diamine
M7A
M7A
表記:7-methyl, adenosine-5'-monophosphate
組成式:C11 H18 N5 O7 P
SMILES:CN1CN([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)c3ncnc(N)c13
InChi:InChI=1S/C11H18N5O7P/c1-15-4-16(10-6(15)9(12)13-3-14-10)11-8(18)7(17)5(23-11)2-22-24(19,20)21/h3,5,7-8,11,17-18H,2,4H2,1H3,(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1
定義日:2017-09-25
最終更新日:2019-05-02
公開日:2018-01-24
識別子（ID）:[(2~{R},3~{S},4~{R},5~{R})-5-(6-azanyl-7-methyl-8~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
B8T
B8T
表記:4-methyl, cytidine-5'-monophosphate
組成式:C10 H16 N3 O8 P
SMILES:CNC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O
InChi:InChI=1S/C10H16N3O8P/c1-11-6-2-3-13(10(16)12-6)9-8(15)7(14)5(21-9)4-20-22(17,18)19/h2-3,5,7-9,14-15H,4H2,1H3,(H,11,12,16)(H2,17,18,19)/t5-,7-,8-,9-/m1/s1
定義日:2017-09-25
最終更新日:2019-05-02
公開日:2018-01-24
識別子（ID）:[(2~{R},3~{S},4~{R},5~{R})-5-[4-(methylamino)-2-oxidanylidene-pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
E3C
E3C
表記:3-ethyl, cytidine-5'-monophosphate
組成式:C11 H20 N3 O8 P
SMILES:CCN1[CH](N)C=CN([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)C1=O
InChi:InChI=1S/C11H20N3O8P/c1-2-13-7(12)3-4-14(11(13)17)10-9(16)8(15)6(22-10)5-21-23(18,19)20/h3-4,6-10,15-16H,2,5,12H2,1H3,(H2,18,19,20)/t6-,7?,8-,9-,10-/m1/s1
定義日:2017-09-25
最終更新日:2019-05-02
公開日:2018-01-24
識別子（ID）:[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanyl-3-ethyl-2-oxidanylidene-4~{H}-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
B8W
B8W
表記:6-methyl, guanosine-5'-monophosphate
組成式:C11 H16 N5 O8 P
SMILES:COc1nc(N)nc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
InChi:InChI=1S/C11H16N5O8P/c1-22-9-5-8(14-11(12)15-9)16(3-13-5)10-7(18)6(17)4(24-10)2-23-25(19,20)21/h3-4,6-7,10,17-18H,2H2,1H3,(H2,12,14,15)(H2,19,20,21)/t4-,6-,7-,10-/m1/s1
定義日:2017-09-25
最終更新日:2019-04-30
公開日:2018-01-24
識別子（ID）:[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-methoxy-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
P4U
P4U
表記:4-propyl, uridine-5'-monophosphate
組成式:C12 H19 N2 O9 P
SMILES:CCCOC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O
InChi:InChI=1S/C12H19N2O9P/c1-2-5-21-8-3-4-14(12(17)13-8)11-10(16)9(15)7(23-11)6-22-24(18,19)20/h3-4,7,9-11,15-16H,2,5-6H2,1H3,(H2,18,19,20)/t7-,9-,10-,11-/m1/s1
定義日:2017-09-25
最終更新日:2019-04-29
公開日:2018-01-24
識別子（ID）:[(2~{R},3~{S},4~{R},5~{R})-3,4-bis(oxidanyl)-5-(2-oxidanylidene-4-propoxy-pyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
P7G
P7G
表記:7-propyl, guanosine-5'-monophosphate
組成式:C13 H22 N5 O8 P
SMILES:CCCN1CN([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)C3=C1C(=O)N=C(N)N3
InChi:InChI=1S/C13H22N5O8P/c1-2-3-17-5-18(10-7(17)11(21)16-13(14)15-10)12-9(20)8(19)6(26-12)4-25-27(22,23)24/h6,8-9,12,19-20H,2-5H2,1H3,(H2,22,23,24)(H3,14,15,16,21)/t6-,8-,9-,12-/m1/s1
定義日:2017-09-25
最終更新日:2019-04-29
公開日:2018-01-24
識別子（ID）:[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-7-propyl-3,8-dihydropurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
I4U
I4U
表記:4-isopropyl, uridine-5'-monophosphate
組成式:C12 H19 N2 O9 P
SMILES:CC(C)OC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O
InChi:InChI=1S/C12H19N2O9P/c1-6(2)22-8-3-4-14(12(17)13-8)11-10(16)9(15)7(23-11)5-21-24(18,19)20/h3-4,6-7,9-11,15-16H,5H2,1-2H3,(H2,18,19,20)/t7-,9-,10-,11-/m1/s1
定義日:2017-09-25
最終更新日:2019-04-29
公開日:2018-01-24
識別子（ID）:[(2~{R},3~{S},4~{R},5~{R})-3,4-bis(oxidanyl)-5-(2-oxidanylidene-4-propan-2-yloxy-pyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
B8Q
B8Q
表記:3-methyl, cytidine-5'-monophosphate
組成式:C10 H18 N3 O8 P
SMILES:CN1[CH](N)C=CN([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)C1=O
InChi:InChI=1S/C10H18N3O8P/c1-12-6(11)2-3-13(10(12)16)9-8(15)7(14)5(21-9)4-20-22(17,18)19/h2-3,5-9,14-15H,4,11H2,1H3,(H2,17,18,19)/t5-,6+,7-,8-,9-/m1/s1
定義日:2017-09-25
最終更新日:2019-04-29
識別子（ID）:[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanyl-3-methyl-2-oxidanylidene-4~{H}-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
B9B
B9B
表記:6-propyl, guanosine-5'-monophosphate
組成式:C13 H20 N5 O8 P
SMILES:CCCOc1nc(N)nc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
InChi:InChI=1S/C13H20N5O8P/c1-2-3-24-11-7-10(16-13(14)17-11)18(5-15-7)12-9(20)8(19)6(26-12)4-25-27(21,22)23/h5-6,8-9,12,19-20H,2-4H2,1H3,(H2,14,16,17)(H2,21,22,23)/t6-,8-,9-,12-/m1/s1
定義日:2017-09-25
最終更新日:2019-04-29
公開日:2018-01-24
識別子（ID）:[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-propoxy-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
47C
47C
表記:2'-DEOXY-N-(PROP-2-EN-1-YLOXY)CYTIDINE 5'-(DIHYDROGEN PHOSPHATE)
組成式:C12 H18 N3 O8 P
SMILES:O=C1N=C(NOC/C=C)C=CN1C2OC(C(O)C2)COP(=O)(O)O
InChi:InChI=1S/C12H18N3O8P/c1-2-5-21-14-10-3-4-15(12(17)13-10)11-6-8(16)9(23-11)7-22-24(18,19)20/h2-4,8-9,11,16H,1,5-7H2,(H,13,14,17)(H2,18,19,20)/t8-,9+,11+/m0/s1
定義日:2010-08-10
最終更新日:2019-04-29
識別子（ID）:2'-deoxy-N-(prop-2-en-1-yloxy)cytidine 5'-(dihydrogen phosphate)
E6G
E6G
表記:6-ethyl, guanosine-5'-monophosphate
組成式:C12 H18 N5 O8 P
SMILES:CCOc1nc(N)nc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
InChi:InChI=1S/C12H18N5O8P/c1-2-23-10-6-9(15-12(13)16-10)17(4-14-6)11-8(19)7(18)5(25-11)3-24-26(20,21)22/h4-5,7-8,11,18-19H,2-3H2,1H3,(H2,13,15,16)(H2,20,21,22)/t5-,7-,8-,11-/m1/s1
定義日:2017-09-25
最終更新日:2019-04-29
公開日:2018-01-24
識別子（ID）:[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-ethoxy-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
E7G
E7G
表記:7-ethyl, guanosine-5'-monophosphate
組成式:C12 H20 N5 O8 P
SMILES:CCN1CN([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)C3=C1C(=O)NC(=N3)N
InChi:InChI=1S/C12H20N5O8P/c1-2-16-4-17(9-6(16)10(20)15-12(13)14-9)11-8(19)7(18)5(25-11)3-24-26(21,22)23/h5,7-8,11,18-19H,2-4H2,1H3,(H2,21,22,23)(H3,13,14,15,20)/t5-,7-,8-,11-/m1/s1
定義日:2017-09-25
最終更新日:2019-04-29
公開日:2018-01-24
識別子（ID）:[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-7-ethyl-6-oxidanylidene-1,8-dihydropurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
K47
K47
表記:[(3S)-3-{[8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl]oxy}pyrrolidin-1-yl](oxan-4-yl)methanone
組成式:C22 H29 N7 O3
SMILES:n1(c3c(nc1c2c(C)n(nc2)CC)c(ncn3)OC5CN(C(=O)C4CCOCC4)CC5)C
InChi:InChI=1S/C22H29N7O3/c1-4-29-14(2)17(11-25-29)19-26-18-20(27(19)3)23-13-24-21(18)32-16-5-8-28(12-16)22(30)15-6-9-31-10-7-15/h11,13,15-16H,4-10,12H2,1-3H3/t16-/m0/s1
定義日:2018-10-26
最終更新日:2019-04-26
公開日:2019-05-01
識別子（ID）:[(3S)-3-{[8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl]oxy}pyrrolidin-1-yl](oxan-4-yl)methanone
K4A
K4A
表記:1-{1-[8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl]piperidin-4-yl}-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-one
組成式:C23 H26 N10 O
SMILES:n1(c6c(nc1c2c(C)n(nc2)CC)c(N3CCC(CC3)N4c5c(NC4=O)nccc5)ncn6)C
InChi:InChI=1S/C23H26N10O/c1-4-32-14(2)16(12-27-32)20-28-18-21(30(20)3)25-13-26-22(18)31-10-7-15(8-11-31)33-17-6-5-9-24-19(17)29-23(33)34/h5-6,9,12-13,15H,4,7-8,10-11H2,1-3H3,(H,24,29,34)
定義日:2018-10-26
最終更新日:2019-04-26
公開日:2019-05-01
識別子（ID）:1-{1-[8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl]piperidin-4-yl}-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-one
K4K
K4K
表記:(3~{S})-3-oxidanyl-2-oxidanylidene-1-phenyl-~{N}-(2-thiophen-2-ylethyl)pyrrolidine-3-carboxamide
組成式:C17 H18 N2 O3 S
SMILES:O[C]1(CCN(C1=O)c2ccccc2)C(=O)NCCc3sccc3
InChi:InChI=1S/C17H18N2O3S/c20-15(18-10-8-14-7-4-12-23-14)17(22)9-11-19(16(17)21)13-5-2-1-3-6-13/h1-7,12,22H,8-11H2,(H,18,20)/t17-/m0/s1
定義日:2019-04-23
最終更新日:2019-04-26
公開日:2019-05-01
識別子（ID）:(3~{S})-3-oxidanyl-2-oxidanylidene-1-phenyl-~{N}-(2-thiophen-2-ylethyl)pyrrolidine-3-carboxamide
JRQ
JRQ
表記:ethyl 2-[(2~{R})-1-[(4-methylphenyl)methyl]-3-oxidanylidene-piperazin-2-yl]ethanoate
組成式:C16 H22 N2 O3
SMILES:CCOC(=O)C[CH]1N(CCNC1=O)Cc2ccc(C)cc2
InChi:InChI=1S/C16H22N2O3/c1-3-21-15(19)10-14-16(20)17-8-9-18(14)11-13-6-4-12(2)5-7-13/h4-7,14H,3,8-11H2,1-2H3,(H,17,20)/t14-/m1/s1
定義日:2019-03-22
最終更新日:2019-04-26
公開日:2019-05-01
識別子（ID）:ethyl 2-[(2~{R})-1-[(4-methylphenyl)methyl]-3-oxidanylidene-piperazin-2-yl]ethanoate

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