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HJH
HJH
表記:(2~{S})-2-azanyl-3-(2-methyl-5-oxidanyl-1,2,3-triazol-4-yl)propanoic acid
組成式:C6 H10 N4 O3
SMILES:Cn1nc(O)c(C[CH](N)C(O)=O)n1
InChi:InChI=1S/C6H10N4O3/c1-10-8-4(5(11)9-10)2-3(7)6(12)13/h3H,2,7H2,1H3,(H,9,11)(H,12,13)/t3-/m0/s1
定義日:2018-12-10
最終更新日:2019-04-12
公開日:2019-04-17
識別子（ID）:(2~{S})-2-azanyl-3-(2-methyl-5-oxidanyl-1,2,3-triazol-4-yl)propanoic acid
HQ5
HQ5
表記: 5'-O-(N-(L-Leucyl)-Sulfamoyl)Cytidine
組成式:C15 H25 N5 O8 S
SMILES:CC(C)C[CH](N)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)N2C=CC(=NC2=O)N
InChi:InChI=1S/C15H25N5O8S/c1-7(2)5-8(16)13(23)19-29(25,26)27-6-9-11(21)12(22)14(28-9)20-4-3-10(17)18-15(20)24/h3-4,7-9,11-12,14,21-22H,5-6,16H2,1-2H3,(H,19,23)(H2,17,18,24)/t8-,9+,11+,12+,14+/m0/s1
定義日:2018-12-14
最終更新日:2019-04-12
公開日:2019-04-17
識別子（ID）:[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-4-methyl-pentanoyl]sulfamate
FYS
FYS
表記:4,4',4''-[(2R)-butane-1,1,2-triyl]triphenol
組成式:C22 H22 O3
SMILES:CCC(c1ccc(O)cc1)C(c2ccc(O)cc2)c3ccc(cc3)O
InChi:InChI=1S/C22H22O3/c1-2-21(15-3-9-18(23)10-4-15)22(16-5-11-19(24)12-6-16)17-7-13-20(25)14-8-17/h3-14,21-25H,2H2,1H3/t21-/m0/s1
定義日:2018-04-25
最終更新日:2019-04-12
公開日:2019-04-17
識別子（ID）:4,4',4''-[(2R)-butane-1,1,2-triyl]triphenol
7SX
7SX
表記:[(5,7-dimethyl-2-oxo-1,2-dihydroquinolin-4-yl)methyl]phosphonic acid
組成式:C12 H14 N O4 P
SMILES:Cc1cc2c(c(c1)C)C(CP(O)(O)=O)=CC(=O)N2
InChi:InChI=1S/C12H14NO4P/c1-7-3-8(2)12-9(6-18(15,16)17)5-11(14)13-10(12)4-7/h3-5H,6H2,1-2H3,(H,13,14)(H2,15,16,17)
定義日:2018-04-17
最終更新日:2019-04-12
公開日:2019-04-17
識別子（ID）:[(5,7-dimethyl-2-oxo-1,2-dihydroquinolin-4-yl)methyl]phosphonic acid
9TF
9TF
表記:Purpurin
組成式:C14 H8 O5
SMILES:c2cc1C(c3c(c(cc(c3C(c1cc2)=O)O)O)O)=O
InChi:InChI=1S/C14H8O5/c15-8-5-9(16)14(19)11-10(8)12(17)6-3-1-2-4-7(6)13(11)18/h1-5,15-16,19H
定義日:2018-07-27
最終更新日:2019-04-12
公開日:2019-04-17
識別子（ID）:1,2,4-trihydroxyanthracene-9,10-dione
9TR
9TR
表記:N6-{[(3-azidophenyl)methoxy]carbonyl}-L-lysine
組成式:C14 H19 N5 O4
SMILES:c1(COC(NCCCCC(C(=O)O)N)=O)cc(ccc1)N=[N+]=[N-]
InChi:InChI=1S/C14H19N5O4/c15-12(13(20)21)6-1-2-7-17-14(22)23-9-10-4-3-5-11(8-10)18-19-16/h3-5,8,12H,1-2,6-7,9,15H2,(H,17,22)(H,20,21)/t12-/m0/s1
定義日:2018-07-31
最終更新日:2019-04-12
公開日:2019-04-17
識別子（ID）:N~6~-{[(3-azidophenyl)methoxy]carbonyl}-L-lysine
9TU
9TU
表記:N6-[({3-[3-(trifluoromethyl)-3H-diaziren-3-yl]phenyl}methoxy)carbonyl]-L-lysine
組成式:C16 H19 F3 N4 O4
SMILES:c2(cc(C1(N=N1)C(F)(F)F)ccc2)COC(=O)NCCCCC(N)C(O)=O
InChi:InChI=1S/C16H19F3N4O4/c17-16(18,19)15(22-23-15)11-5-3-4-10(8-11)9-27-14(26)21-7-2-1-6-12(20)13(24)25/h3-5,8,12H,1-2,6-7,9,20H2,(H,21,26)(H,24,25)/t12-/m0/s1
定義日:2018-07-31
最終更新日:2019-04-12
公開日:2019-04-17
識別子（ID）:N~6~-[({3-[3-(trifluoromethyl)-3H-diaziren-3-yl]phenyl}methoxy)carbonyl]-L-lysine
9U0
9U0
表記:N6-({[(1S,2E)-cyclooct-2-en-1-yl]oxy}carbonyl)-L-lysine
組成式:C15 H26 N2 O4
SMILES:C=1C(CCCCCC=1)OC(NCCCCC(C(O)=O)N)=O
InChi:InChI=1S/C15H26N2O4/c16-13(14(18)19)10-6-7-11-17-15(20)21-12-8-4-2-1-3-5-9-12/h4,8,12-13H,1-3,5-7,9-11,16H2,(H,17,20)(H,18,19)/t12-,13+/m1/s1
定義日:2018-07-31
最終更新日:2019-04-12
公開日:2019-04-17
識別子（ID）:N~6~-({[(1S,2E)-cyclooct-2-en-1-yl]oxy}carbonyl)-L-lysine
9U6
9U6
表記:3-[(2-{[(benzyloxy)carbonyl]amino}ethyl)selanyl]-L-alanine
組成式:C13 H18 N2 O4 Se
SMILES:c1(COC(=O)NCC[Se]CC(C(O)=O)N)ccccc1
InChi:InChI=1S/C13H18N2O4Se/c14-11(12(16)17)9-20-7-6-15-13(18)19-8-10-4-2-1-3-5-10/h1-5,11H,6-9,14H2,(H,15,18)(H,16,17)/t11-/m0/s1
定義日:2018-08-01
最終更新日:2019-04-12
公開日:2019-04-17
識別子（ID）:3-[(2-{[(benzyloxy)carbonyl]amino}ethyl)selanyl]-L-alanine
9U9
9U9
表記:N6-({[(1R,8S,9s)-bicyclo[6.1.0]non-4-yn-9-yl]methoxy}carbonyl)-L-lysine
組成式:C17 H26 N2 O4
SMILES:C1(C2CCC#CCCC12)COC(NCCCCC(C(O)=O)N)=O
InChi:InChI=1S/C17H26N2O4/c18-15(16(20)21)9-5-6-10-19-17(22)23-11-14-12-7-3-1-2-4-8-13(12)14/h12-15H,3-11,18H2,(H,19,22)(H,20,21)/t12-,13+,14-,15-/m0/s1
定義日:2018-08-01
最終更新日:2019-04-12
公開日:2019-04-17
識別子（ID）:N~6~-({[(1R,8S,9s)-bicyclo[6.1.0]non-4-yn-9-yl]methoxy}carbonyl)-L-lysine
9UC
9UC
表記:N6-{[(4-nitrophenyl)methoxy]carbonyl}-L-lysine
組成式:C14 H19 N3 O6
SMILES:c1(COC(=O)NCCCCC(C(O)=O)N)ccc(cc1)[N+]([O-])=O
InChi:InChI=1S/C14H19N3O6/c15-12(13(18)19)3-1-2-8-16-14(20)23-9-10-4-6-11(7-5-10)17(21)22/h4-7,12H,1-3,8-9,15H2,(H,16,20)(H,18,19)/t12-/m0/s1
定義日:2018-08-01
最終更新日:2019-04-12
公開日:2019-04-17
識別子（ID）:N~6~-{[(4-nitrophenyl)methoxy]carbonyl}-L-lysine
9UF
9UF
表記:N6-{[(6-aminopyridin-3-yl)methoxy]carbonyl}-L-lysine
組成式:C13 H20 N4 O4
SMILES:c1(cnc(cc1)N)COC(NCCCCC(C(O)=O)N)=O
InChi:InChI=1S/C13H20N4O4/c14-10(12(18)19)3-1-2-6-16-13(20)21-8-9-4-5-11(15)17-7-9/h4-5,7,10H,1-3,6,8,14H2,(H2,15,17)(H,16,20)(H,18,19)/t10-/m0/s1
定義日:2018-08-02
最終更新日:2019-04-12
公開日:2019-04-17
識別子（ID）:N~6~-{[(6-aminopyridin-3-yl)methoxy]carbonyl}-L-lysine
9V0
9V0
表記:(2S)-2-azanyl-6-[(2-azidophenyl)methoxycarbonylamino]hexanoic acid
組成式:C14 H19 N5 O4
SMILES:N[CH](CCCCNC(=O)OCc1ccccc1N=[N+]=[N-])C(O)=O
InChi:InChI=1S/C14H19N5O4/c15-11(13(20)21)6-3-4-8-17-14(22)23-9-10-5-1-2-7-12(10)18-19-16/h1-2,5,7,11H,3-4,6,8-9,15H2,(H,17,22)(H,20,21)/t11-/m0/s1
定義日:2018-08-16
最終更新日:2019-04-12
公開日:2019-04-17
識別子（ID）:(2~{S})-2-azanyl-6-[(2-azidophenyl)methoxycarbonylamino]hexanoic acid
9V6
9V6
表記:(2S)-2-azanyl-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoic acid
組成式:C14 H19 Cl N2 O4
SMILES:N[CH](CCCCNC(=O)OCc1ccccc1Cl)C(O)=O
InChi:InChI=1S/C14H19ClN2O4/c15-11-6-2-1-5-10(11)9-21-14(20)17-8-4-3-7-12(16)13(18)19/h1-2,5-6,12H,3-4,7-9,16H2,(H,17,20)(H,18,19)/t12-/m0/s1
定義日:2018-08-16
最終更新日:2019-04-12
公開日:2019-04-17
識別子（ID）:(2~{S})-2-azanyl-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoic acid
9VC
9VC
表記:(2S)-2-azanyl-6-(phenylmethoxycarbonylamino)hexanoic acid
組成式:C14 H20 N2 O4
SMILES:N[CH](CCCCNC(=O)OCc1ccccc1)C(O)=O
InChi:InChI=1S/C14H20N2O4/c15-12(13(17)18)8-4-5-9-16-14(19)20-10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10,15H2,(H,16,19)(H,17,18)/t12-/m0/s1
定義日:2018-08-16
最終更新日:2019-04-12
公開日:2019-04-17
識別子（ID）:(2~{S})-2-azanyl-6-(phenylmethoxycarbonylamino)hexanoic acid
9VF
9VF
表記:(2S)-2-azanyl-6-(trimethylsilylmethoxycarbonylamino)hexanoic acid
組成式:C11 H24 N2 O4 Si
SMILES:C[Si](C)(C)COC(=O)NCCCC[CH](N)C(O)=O
InChi:InChI=1S/C11H24N2O4Si/c1-18(2,3)8-17-11(16)13-7-5-4-6-9(12)10(14)15/h9H,4-8,12H2,1-3H3,(H,13,16)(H,14,15)/t9-/m0/s1
定義日:2018-08-16
最終更新日:2019-04-12
公開日:2019-04-17
識別子（ID）:(2~{S})-2-azanyl-6-(trimethylsilylmethoxycarbonylamino)hexanoic acid
9VL
9VL
表記:(2S)-2-azanyl-6-[(2-bromophenyl)methoxycarbonylamino]hexanoic acid
組成式:C14 H19 Br N2 O4
SMILES:N[CH](CCCCNC(=O)OCc1ccccc1Br)C(O)=O
InChi:InChI=1S/C14H19BrN2O4/c15-11-6-2-1-5-10(11)9-21-14(20)17-8-4-3-7-12(16)13(18)19/h1-2,5-6,12H,3-4,7-9,16H2,(H,17,20)(H,18,19)/t12-/m0/s1
定義日:2018-08-16
最終更新日:2019-04-12
公開日:2019-04-17
識別子（ID）:(2~{S})-2-azanyl-6-[(2-bromophenyl)methoxycarbonylamino]hexanoic acid
9VR
9VR
表記:(2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
組成式:C16 H19 F3 N4 O4
SMILES:N[CH](CCCCNC(=O)OCc1ccc(cc1)C2(N=N2)C(F)(F)F)C(O)=O
InChi:InChI=1S/C16H19F3N4O4/c17-16(18,19)15(22-23-15)11-6-4-10(5-7-11)9-27-14(26)21-8-2-1-3-12(20)13(24)25/h4-7,12H,1-3,8-9,20H2,(H,21,26)(H,24,25)/t12-/m0/s1
定義日:2018-08-16
最終更新日:2019-04-12
公開日:2019-04-17
識別子（ID）:(2~{S})-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
J0K
J0K
表記:4-[2-(9-chloranyl-2',3',4',5',6'-pentamethyl-4-oxidanyl-7-oxidanylidene-spiro[1$l^{4},8-diaza-9$l^{8}-iridabicyclo[4.3.0]nona-1(6),2,4-triene-9,1'-1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)ethyl]benzenesulfonamide
組成式:C24 H29 Cl Ir N3 O4 S
SMILES:CC1C(C)C(C)C(C)C1C.N[S](=O)(=O)c2ccc(CCN([Ir]Cl)C(=O)c3cc(O)ccn3)cc2
InChi:InChI=1S/C14H15N3O4S.C10H15.ClH.Ir/c15-22(20,21)12-3-1-10(2-4-12)5-7-17-14(19)13-9-11(18)6-8-16-13
定義日:2019-01-10
最終更新日:2019-04-12
公開日:2019-04-17
識別子（ID）:4-[2-(9-chloranyl-2',3',4',5',6'-pentamethyl-4-oxidanyl-7-oxidanylidene-spiro[1$l^{4},8-diaza-9$l^{8}-iridabicyclo[4.3.0]nona-1(6),2,4-triene-9,1'-1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)ethyl]benzenesulfonamide
J0N
J0N
表記:4-[2-(9-chloranyl-2',3',4',5',6'-pentamethyl-7-oxidanylidene-spiro[1$l^{4},8-diaza-9$l^{8}-iridabicyclo[4.3.0]nona-1(6),2,4-triene-9,1'-1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)ethyl]benzenesulfonamide
組成式:C24 H29 Cl Ir N3 O3 S
SMILES:CC1C(C)C(C)C(C)C1C.N[S](=O)(=O)c2ccc(CCN([Ir]Cl)C(=O)c3ccccn3)cc2
InChi:InChI=1S/C14H15N3O3S.C10H15.ClH.Ir/c15-21(19,20)12-6-4-11(5-7-12)8-10-17-14(18)13-3-1-2-9-16-13
定義日:2019-01-10
最終更新日:2019-04-12
公開日:2019-04-17
識別子（ID）:4-[2-(9-chloranyl-2',3',4',5',6'-pentamethyl-7-oxidanylidene-spiro[1$l^{4},8-diaza-9$l^{8}-iridabicyclo[4.3.0]nona-1(6),2,4-triene-9,1'-1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)ethyl]benzenesulfonamide
J6E
J6E
表記:~{N}-[4-fluoranyl-3-(3-morpholin-4-ylimidazo[1,2-a]pyrimidin-7-yl)phenyl]pyrrolidine-1-carboxamide
組成式:C21 H23 F N6 O2
SMILES:Fc1ccc(NC(=O)N2CCCC2)cc1c3ccn4c(cnc4n3)N5CCOCC5
InChi:InChI=1S/C21H23FN6O2/c22-17-4-3-15(24-21(29)27-6-1-2-7-27)13-16(17)18-5-8-28-19(14-23-20(28)25-18)26-9-11-30-12-10-26/h3-5,8,13-14H,1-2,6-7,9-12H2,(H,24,29)
定義日:2019-02-01
最終更新日:2019-04-12
公開日:2019-04-17
識別子（ID）:~{N}-[4-fluoranyl-3-(3-morpholin-4-ylimidazo[1,2-a]pyrimidin-7-yl)phenyl]pyrrolidine-1-carboxamide
J84
J84
表記:1-(2,4-dichlorophenyl)-4-(1H-tetrazol-5-yl)-1H-pyrazol-5-amine
組成式:C10 H7 Cl2 N7
SMILES:c1(nnnn1)c3cnn(c2ccc(cc2Cl)Cl)c3N
InChi:InChI=1S/C10H7Cl2N7/c11-5-1-2-8(7(12)3-5)19-9(13)6(4-14-19)10-15-17-18-16-10/h1-4H,13H2,(H,15,16,17,18)
定義日:2018-08-21
最終更新日:2019-04-12
公開日:2019-04-17
識別子（ID）:1-(2,4-dichlorophenyl)-4-(1H-tetrazol-5-yl)-1H-pyrazol-5-amine
J8S
J8S
表記:(4-benzylpiperidin-1-yl)[2-methoxy-4-(methylsulfanyl)phenyl]methanone
組成式:C21 H25 N O2 S
SMILES:c1c(SC)ccc(c1OC)C(N3CCC(Cc2ccccc2)CC3)=O
InChi:InChI=1S/C21H25NO2S/c1-24-20-15-18(25-2)8-9-19(20)21(23)22-12-10-17(11-13-22)14-16-6-4-3-5-7-16/h3-9,15,17H,10-14H2,1-2H3
定義日:2018-08-23
最終更新日:2019-04-12
公開日:2019-04-17
識別子（ID）:(4-benzylpiperidin-1-yl)[2-methoxy-4-(methylsulfanyl)phenyl]methanone
J9G
J9G
表記:3-benzyl-6-[(2,4-difluorophenyl)amino]-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-one
組成式:C19 H14 F2 N4 O
SMILES:c4c(Nc1cnc2c(c1)NC(N2Cc3ccccc3)=O)c(cc(c4)F)F
InChi:InChI=1S/C19H14F2N4O/c20-13-6-7-16(15(21)8-13)23-14-9-17-18(22-10-14)25(19(26)24-17)11-12-4-2-1-3-5-12/h1-10,23H,11H2,(H,24,26)
定義日:2018-08-24
最終更新日:2019-04-12
公開日:2019-04-17
識別子（ID）:3-benzyl-6-[(2,4-difluorophenyl)amino]-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-one
JK8
JK8
表記:(2~{R})-2-[[5-(2-chlorophenyl)-1,2-benzoxazol-3-yl]oxy]-2-phenyl-ethanamine
組成式:C21 H17 Cl N2 O2
SMILES:NC[CH](Oc1noc2ccc(cc12)c3ccccc3Cl)c4ccccc4
InChi:InChI=1S/C21H17ClN2O2/c22-18-9-5-4-8-16(18)15-10-11-19-17(12-15)21(24-26-19)25-20(13-23)14-6-2-1-3-7-14/h1-12,20H,13,23H2/t20-/m0/s1
定義日:2019-03-06
最終更新日:2019-04-12
公開日:2019-04-17
識別子（ID）:(2~{R})-2-[[5-(2-chlorophenyl)-1,2-benzoxazol-3-yl]oxy]-2-phenyl-ethanamine

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