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J9Y
J9Y
表記:(2S)-2-amino-5-{[(E)-amino(methylamino)methylidene](hydroxy)azaniumyl}pentanoate
組成式:C7 H16 N4 O3
SMILES:NC(CCC/[N+](O)=C(/N)NC)C([O-])=O
InChi:InChI=1S/C7H16N4O3/c1-10-7(9)11(14)4-2-3-5(8)6(12)13/h5,14H,2-4,8H2,1H3,(H3,9,10,12,13)/t5-/m0/s1
定義日:2018-08-27
最終更新日:2019-02-01
公開日:2019-02-06
識別子（ID）:(2S)-2-amino-5-{[(E)-amino(methylamino)methylidene](hydroxy)azaniumyl}pentanoate
99L
99L
表記:1-ethyl-6-[(3R)-3-oxidanylpiperidin-1-yl]sulfonyl-benzo[cd]indol-2-one
組成式:C18 H20 N2 O4 S
SMILES:CCN1C(=O)c2cccc3c(ccc1c23)[S](=O)(=O)N4CCC[CH](O)C4
InChi:InChI=1S/C18H20N2O4S/c1-2-20-15-8-9-16(13-6-3-7-14(17(13)15)18(20)22)25(23,24)19-10-4-5-12(21)11-19/h3,6-9,12,21H,2,4-5,10-11H2,1H3/t12-/m1/s1
定義日:2018-02-07
最終更新日:2019-02-01
公開日:2019-02-06
識別子（ID）:1-ethyl-6-[(3~{R})-3-oxidanylpiperidin-1-yl]sulfonyl-benzo[cd]indol-2-one
99O
99O
表記:1-ethyl-6-[(3S)-3-oxidanylpiperidin-1-yl]sulfonyl-benzo[cd]indol-2-one
組成式:C18 H20 N2 O4 S
SMILES:CCN1C(=O)c2cccc3c(ccc1c23)[S](=O)(=O)N4CCC[CH](O)C4
InChi:InChI=1S/C18H20N2O4S/c1-2-20-15-8-9-16(13-6-3-7-14(17(13)15)18(20)22)25(23,24)19-10-4-5-12(21)11-19/h3,6-9,12,21H,2,4-5,10-11H2,1H3/t12-/m0/s1
定義日:2018-02-07
最終更新日:2019-02-01
公開日:2019-02-06
識別子（ID）:1-ethyl-6-[(3~{S})-3-oxidanylpiperidin-1-yl]sulfonyl-benzo[cd]indol-2-one
99R
99R
表記:6-[(3S)-3-azanylpiperidin-1-yl]sulfonyl-1-ethyl-benzo[cd]indol-2-one
組成式:C18 H21 N3 O3 S
SMILES:CCN1C(=O)c2cccc3c(ccc1c23)[S](=O)(=O)N4CCC[CH](N)C4
InChi:InChI=1S/C18H21N3O3S/c1-2-21-15-8-9-16(13-6-3-7-14(17(13)15)18(21)22)25(23,24)20-10-4-5-12(19)11-20/h3,6-9,12H,2,4-5,10-11,19H2,1H3/t12-/m0/s1
定義日:2018-02-07
最終更新日:2019-02-01
公開日:2019-02-06
識別子（ID）:6-[(3~{S})-3-azanylpiperidin-1-yl]sulfonyl-1-ethyl-benzo[cd]indol-2-one
99U
99U
表記:1-ethyl-6-pyrrolidin-1-ylsulfonyl-benzo[cd]indol-2-one
組成式:C17 H18 N2 O3 S
SMILES:CCN1C(=O)c2cccc3c(ccc1c23)[S](=O)(=O)N4CCCC4
InChi:InChI=1S/C17H18N2O3S/c1-2-19-14-8-9-15(23(21,22)18-10-3-4-11-18)12-6-5-7-13(16(12)14)17(19)20/h5-9H,2-4,10-11H2,1H3
定義日:2018-02-07
最終更新日:2019-02-01
公開日:2019-02-06
識別子（ID）:1-ethyl-6-pyrrolidin-1-ylsulfonyl-benzo[cd]indol-2-one
99X
99X
表記:1-ethyl-6-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-benzo[cd]indol-2-one
組成式:C18 H20 N2 O4 S
SMILES:CCN1C(=O)c2cccc3c(ccc1c23)[S](=O)(=O)N4CCC[CH]4CO
InChi:InChI=1S/C18H20N2O4S/c1-2-19-15-8-9-16(13-6-3-7-14(17(13)15)18(19)22)25(23,24)20-10-4-5-12(20)11-21/h3,6-9,12,21H,2,4-5,10-11H2,1H3/t12-/m1/s1
定義日:2018-02-07
最終更新日:2019-02-01
公開日:2019-02-06
識別子（ID）:1-ethyl-6-[(2~{R})-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-benzo[cd]indol-2-one
DKQ
DKQ
表記:4-chloranylbenzenecarboximidamide
組成式:C7 H7 Cl N2
SMILES:NC(=N)c1ccc(Cl)cc1
InChi:InChI=1S/C7H7ClN2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H3,9,10)
定義日:2018-01-23
最終更新日:2019-02-01
公開日:2019-02-06
識別子（ID）:4-chloranylbenzenecarboximidamide
DQ2
DQ2
表記:[(2~{R},3~{S},4~{R},5~{R})-5-[6-azanyl-8-[3-(2-azanylethylamino)-3-oxidanylidene-propyl]sulfanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylimino-azanylidene-azanium
組成式:C15 H23 N10 O4 S
SMILES:NCCNC(=O)CCSc1nc2c(N)ncnc2n1[CH]3O[CH](CN=[N+]=N)[CH](O)[CH]3O
InChi:InChI=1S/C15H22N10O4S/c16-2-3-19-8(26)1-4-30-15-23-9-12(17)20-6-21-13(9)25(15)14-11(28)10(27)7(29-14)5-22-24-18/h6-7,10-11,14,18,27-28H,1-5,16H2,(H2-,17,19,20,21,26)/p+1/t7-,10-,11-,14-/m1/s1
定義日:2018-01-26
最終更新日:2019-02-01
公開日:2019-02-06
識別子（ID）:[(2~{R},3~{S},4~{R},5~{R})-5-[6-azanyl-8-[3-(2-azanylethylamino)-3-oxidanylidene-propyl]sulfanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylimino-azanylidene-azanium
DTK
DTK
表記:(2~{S},3~{S},4~{R},5~{S},6~{S})-2-[[(2~{R},3~{S},4~{R},6~{S})-2-(hydroxymethyl)-6-methoxy-3-oxidanyl-oxan-4-yl]methyl]-6-methyl-oxane-3,4,5-triol
組成式:C14 H26 O8
SMILES:CO[CH]1C[CH](C[CH]2O[CH](C)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](CO)O1
InChi:InChI=1S/C14H26O8/c1-6-11(16)14(19)13(18)8(21-6)3-7-4-10(20-2)22-9(5-15)12(7)17/h6-19H,3-5H2,1-2H3/t6-,7+,8-,9+,10-,11+,12-,13+,14+/m0/s1
定義日:2018-01-29
最終更新日:2019-02-01
公開日:2019-02-06
識別子（ID）:(2~{S},3~{S},4~{R},5~{S},6~{S})-2-[[(2~{R},3~{S},4~{R},6~{S})-2-(hydroxymethyl)-6-methoxy-3-oxidanyl-oxan-4-yl]methyl]-6-methyl-oxane-3,4,5-triol
DTW
DTW
表記:[(2~{R},3~{S},4~{R},5~{R})-5-[6-azanyl-8-(4-diazanyl-4-oxidanylidene-butyl)sulfanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylimino-azanylidene-azanium
組成式:C14 H21 N10 O4 S
SMILES:NNC(=O)CCCSc1nc2c(N)ncnc2n1[CH]3O[CH](CN=[N+]=N)[CH](O)[CH]3O
InChi:InChI=1S/C14H20N10O4S/c15-11-8-12(19-5-18-11)24(14(21-8)29-3-1-2-7(25)22-16)13-10(27)9(26)6(28-13)4-20-23-17/h5-6,9-10,13,16,26-27H,1-4H2,(H4,15,17,18,19,20)/p+1/t6-,9-,10-,13-/m1/s1
定義日:2018-01-29
最終更新日:2019-02-01
公開日:2019-02-06
識別子（ID）:[(2~{R},3~{S},4~{R},5~{R})-5-[6-azanyl-8-(4-diazanyl-4-oxidanylidene-butyl)sulfanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylimino-azanylidene-azanium
F6E
F6E
表記:(6~{S})-1-(1~{H}-imidazol-4-ylcarbonyl)-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
組成式:C25 H28 N4 O2
SMILES:CCCN1CCN(C[CH](Cc2ccc(cc2)c3ccccc3)C1=O)C(=O)c4c[nH]cn4
InChi:InChI=1S/C25H28N4O2/c1-2-12-28-13-14-29(25(31)23-16-26-18-27-23)17-22(24(28)30)15-19-8-10-21(11-9-19)20-6-4-3-5-7-20/h3-11,16,18,22H,2,12-15,17H2,1H3,(H,26,27)/t22-/m0/s1
定義日:2018-06-01
最終更新日:2019-02-01
公開日:2019-02-06
識別子（ID）:(6~{S})-1-(1~{H}-imidazol-4-ylcarbonyl)-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
F8K
F8K
表記:[4-[[2-methoxy-4-(3-methoxyphenyl)phenyl]amino]phenyl]methyl-dimethyl-azanium
組成式:C23 H27 N2 O2
SMILES:COc1cccc(c1)c2ccc(Nc3ccc(C[NH+](C)C)cc3)c(OC)c2
InChi:InChI=1S/C23H26N2O2/c1-25(2)16-17-8-11-20(12-9-17)24-22-13-10-19(15-23(22)27-4)18-6-5-7-21(14-18)26-3/h5-15,24H,16H2,1-4H3/p+1
定義日:2018-06-08
最終更新日:2019-02-01
公開日:2019-02-06
識別子（ID）:[4-[[2-methoxy-4-(3-methoxyphenyl)phenyl]amino]phenyl]methyl-dimethyl-azanium
F8N
F8N
表記:~{N}-(3-imidazol-1-ylpropyl)-4-[[3-(3-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide
組成式:C26 H31 N3 O3
SMILES:COc1cccc(c1)c2cccc(CC3(CCOCC3)C(=O)NCCCn4ccnc4)c2
InChi:InChI=1S/C26H31N3O3/c1-31-24-8-3-7-23(18-24)22-6-2-5-21(17-22)19-26(9-15-32-16-10-26)25(30)28-11-4-13-29-14-12-27-20-29/h2-3,5-8,12,14,17-18,20H,4,9-11,13,15-16,19H2,1H3,(H,28,30)
定義日:2018-06-08
最終更新日:2019-02-01
公開日:2019-02-06
識別子（ID）:~{N}-(3-imidazol-1-ylpropyl)-4-[[3-(3-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide
F8Q
F8Q
表記:[4-[[3-fluoranyl-2-methoxy-4-(3-methoxyphenyl)phenyl]amino]phenyl]methyl-dimethyl-azanium
組成式:C23 H26 F N2 O2
SMILES:COc1cccc(c1)c2ccc(Nc3ccc(C[NH+](C)C)cc3)c(OC)c2F
InChi:InChI=1S/C23H25FN2O2/c1-26(2)15-16-8-10-18(11-9-16)25-21-13-12-20(22(24)23(21)28-4)17-6-5-7-19(14-17)27-3/h5-14,25H,15H2,1-4H3/p+1
定義日:2018-06-08
最終更新日:2019-02-01
公開日:2019-02-06
識別子（ID）:[4-[[3-fluoranyl-2-methoxy-4-(3-methoxyphenyl)phenyl]amino]phenyl]methyl-dimethyl-azanium
F8T
F8T
表記:[4-[[4-(3-methoxyphenyl)phenyl]amino]phenyl]methyl-dimethyl-azanium
組成式:C22 H25 N2 O
SMILES:COc1cccc(c1)c2ccc(Nc3ccc(C[NH+](C)C)cc3)cc2
InChi:InChI=1S/C22H24N2O/c1-24(2)16-17-7-11-20(12-8-17)23-21-13-9-18(10-14-21)19-5-4-6-22(15-19)25-3/h4-15,23H,16H2,1-3H3/p+1
定義日:2018-06-08
最終更新日:2019-02-01
公開日:2019-02-06
識別子（ID）:[4-[[4-(3-methoxyphenyl)phenyl]amino]phenyl]methyl-dimethyl-azanium
FD7
FD7
表記:N-(2,6-diethylphenyl)-N'-(N-ethylcarbamimidoyl)urea
組成式:C14 H22 N4 O
SMILES:c1(c(cccc1CC)CC)NC(=O)N/C(=N)NCC
InChi:InChI=1S/C14H22N4O/c1-4-10-8-7-9-11(5-2)12(10)17-14(19)18-13(15)16-6-3/h7-9H,4-6H2,1-3H3,(H4,15,16,17,18,19)
定義日:2018-03-23
最終更新日:2019-02-01
公開日:2019-02-06
識別子（ID）:N-(2,6-diethylphenyl)-N'-(N-ethylcarbamimidoyl)urea
FFS
FFS
表記:N~2~-(3-chlorophenyl)-N~4~-[(furan-2-yl)methyl]quinazoline-2,4-diamine
組成式:C19 H15 Cl N4 O
SMILES:n2c(NCc1ccco1)c4ccccc4nc2Nc3cccc(c3)Cl
InChi:InChI=1S/C19H15ClN4O/c20-13-5-3-6-14(11-13)22-19-23-17-9-2-1-8-16(17)18(24-19)21-12-15-7-4-10-25-15/h1-11H,12H2,(H2,21,22,23,24)
定義日:2018-03-28
最終更新日:2019-02-01
公開日:2019-02-06
識別子（ID）:N~2~-(3-chlorophenyl)-N~4~-[(furan-2-yl)methyl]quinazoline-2,4-diamine
FFV
FFV
表記:N~2~-(3-chloro-4-fluorophenyl)-N~4~-[(1R)-1-cyclopropylethyl]quinazoline-2,4-diamine
組成式:C19 H18 Cl F N4
SMILES:n1c(c3c(nc1Nc2ccc(c(c2)Cl)F)cccc3)NC(C)C4CC4
InChi:InChI=1S/C19H18ClFN4/c1-11(12-6-7-12)22-18-14-4-2-3-5-17(14)24-19(25-18)23-13-8-9-16(21)15(20)10-13/h2-5,8-12H,6-7H2,1H3,(H2,22,23,24,25)/t11-/m1/s1
定義日:2018-03-29
最終更新日:2019-02-01
公開日:2019-02-06
識別子（ID）:N~2~-(3-chloro-4-fluorophenyl)-N~4~-[(1R)-1-cyclopropylethyl]quinazoline-2,4-diamine
FFY
FFY
表記:N~2~-(3-chloro-4-fluorophenyl)-N~4~-[(1R)-1-cyclopropylethyl]-8-(1,2,3,6-tetrahydropyridin-4-yl)quinazoline-2,4-diamine
組成式:C24 H25 Cl F N5
SMILES:n1c(c3c(nc1Nc2ccc(c(c2)Cl)F)c(ccc3)C4=CCNCC4)NC(C5CC5)C
InChi:InChI=1S/C24H25ClFN5/c1-14(15-5-6-15)28-23-19-4-2-3-18(16-9-11-27-12-10-16)22(19)30-24(31-23)29-17-7-8-21(26)20(25)13-17/h2-4,7-9,13-15,27H,5-6,10-12H2,1H3,(H2,28,29,30,31)/t14-/m1/s1
定義日:2018-03-29
最終更新日:2019-02-01
公開日:2019-02-06
識別子（ID）:N~2~-(3-chloro-4-fluorophenyl)-N~4~-[(1R)-1-cyclopropylethyl]-8-(1,2,3,6-tetrahydropyridin-4-yl)quinazoline-2,4-diamine
FGD
FGD
表記:N-(4-{[(2-amino-4-oxo-1,4-dihydroquinazolin-6-yl)methyl]amino}benzene-1-carbonyl)-D-glutamic acid
組成式:C21 H21 N5 O6
SMILES:c1c(ccc(c1)NCc2cc3c(cc2)NC(N)=NC3=O)C(NC(C(=O)O)CCC(=O)O)=O
InChi:InChI=1S/C21H21N5O6/c22-21-25-15-6-1-11(9-14(15)19(30)26-21)10-23-13-4-2-12(3-5-13)18(29)24-16(20(31)32)7-8-17(27)28/h1-6,9,16,23H,7-8,10H2,(H,24,29)(H,27,28)(H,31,32)(H3,22,25,26,30)/t16-/m1/s1
定義日:2018-03-29
最終更新日:2019-02-01
公開日:2019-02-06
識別子（ID）:N-(4-{[(2-amino-4-oxo-1,4-dihydroquinazolin-6-yl)methyl]amino}benzene-1-carbonyl)-D-glutamic acid
FGE
FGE
表記:~{N}-[4-methyl-5-(1-oxidanylidene-7-sulfamoyl-isoindol-5-yl)-1,3-thiazol-2-yl]ethanamide
組成式:C14 H12 N4 O4 S2
SMILES:CC(=O)Nc1sc(c(C)n1)c2cc3C=NC(=O)c3c(c2)[S](N)(=O)=O
InChi:InChI=1S/C14H12N4O4S2/c1-6-12(23-14(17-6)18-7(2)19)8-3-9-5-16-13(20)11(9)10(4-8)24(15,21)22/h3-5H,1-2H3,(H2,15,21,22)(H,17,18,19)
定義日:2018-06-28
最終更新日:2019-02-01
公開日:2019-02-06
識別子（ID）:~{N}-[4-methyl-5-(1-oxidanylidene-7-sulfamoyl-isoindol-5-yl)-1,3-thiazol-2-yl]ethanamide
HJD
HJD
表記:N-[2-(1H-imidazol-5-yl)ethyl]-beta-alaninamide
組成式:C8 H14 N4 O
SMILES:n1c(CCNC(CCN)=O)cnc1
InChi:InChI=1S/C8H14N4O/c9-3-1-8(13)11-4-2-7-5-10-6-12-7/h5-6H,1-4,9H2,(H,10,12)(H,11,13)
定義日:2018-07-03
最終更新日:2019-01-25
公開日:2019-01-30
識別子（ID）:N-[2-(1H-imidazol-5-yl)ethyl]-beta-alaninamide
HVS
HVS
表記:(1Z,3E)-5-carboxy-3-methyl-5-oxo-1-phenylpenta-1,3-dien-1-olate
組成式:C13 H11 O4
SMILES:C(/c1ccccc1)(=CC(C)=[C@H]C(=O)C(O)=O)[O-]
InChi:InChI=1S/C13H12O4/c1-9(8-12(15)13(16)17)7-11(14)10-5-3-2-4-6-10/h2-8,14H,1H3,(H,16,17)/p-1/b9-8+,11-7-
定義日:2018-07-26
最終更新日:2019-01-25
公開日:2019-01-30
識別子（ID）:(1Z,3E)-5-carboxy-3-methyl-5-oxo-1-phenylpenta-1,3-dien-1-olate
HX7
HX7
表記:N-{4-[(2S)-3-{butyl[2-(3,4-dichlorophenyl)ethyl]amino}-2-hydroxypropoxy]phenyl}methanesulfonamide
組成式:C22 H30 Cl2 N2 O4 S
SMILES:CS(=O)(=O)Nc1ccc(cc1)OCC(O)CN(CCCC)CCc2cc(Cl)c(Cl)cc2
InChi:InChI=1S/C22H30Cl2N2O4S/c1-3-4-12-26(13-11-17-5-10-21(23)22(24)14-17)15-19(27)16-30-20-8-6-18(7-9-20)25-31(2,28)29/h5-10,14,19,25,27H,3-4,11-13,15-16H2,1-2H3/t19-/m0/s1
定義日:2018-07-30
最終更新日:2019-01-25
公開日:2019-01-30
識別子（ID）:N-{4-[(2S)-3-{butyl[2-(3,4-dichlorophenyl)ethyl]amino}-2-hydroxypropoxy]phenyl}methanesulfonamide
4P2
4P2
表記:(3aR,7S,10S,12R,24aR)-7-cyclopentyl-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-5,8-dioxo-1,2,3,3a,5,6,7,8,11,12,20,21,22,23,24,24a-hexadecahydro-10H-9,12-methanocyclopenta[18,19][1,10,3,6]dioxadiazacyclononadecino[12,11-b]quinoline-10-carboxamide
組成式:C41 H53 N5 O8 S
SMILES:O=S(=O)(NC(=O)C7(NC(=O)C1N2C(=O)C(NC(=O)OC5CCCC5CCCCCc3nc4c(cc3OC(C1)C2)cccc4)C6CCCC6)CC7/C=C)C8CC8
InChi:InChI=1S/C41H53N5O8S/c1-2-28-23-41(28,39(49)45-55(51,52)30-19-20-30)44-37(47)33-22-29-24-46(33)38(48)36(26-12-6-7-13-26)43-40(50)54-34-18-10-15-25(34)11-4-3-5-17-32-35(53-29)21-27-14-8-9-16-31(27)42-32/h2,8-9,14,16,21,25-26,28-30,33-34,36H,1,3-7,10-13,15,17-20,22-24H2,(H,43,50)(H,44,47)(H,45,49)/t25-,28-,29-,33+,34-,36+,41-/m1/s1
定義日:2013-11-22
最終更新日:2019-01-25
公開日:2019-01-30
識別子（ID）:(3aR,7S,10S,12R,24aR)-7-cyclopentyl-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-5,8-dioxo-1,2,3,3a,5,6,7,8,11,12,20,21,22,23,24,24a-hexadecahydro-10H-9,12-methanocyclopenta[18,19][1,10,3,6]dioxadiazacyclononadecino[12,11-b]quinoline-10-carboxamide

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件を2024-09-04に公開中

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