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HZ4
HZ4
表記:N-{4-[(2S)-3-{[2-(3,4-dichlorophenyl)ethyl](ethyl)amino}-2-hydroxypropoxy]phenyl}methanesulfonamide
組成式:C20 H26 Cl2 N2 O4 S
SMILES:c1c(cc(c(c1)Cl)Cl)CCN(CC)CC(O)COc2ccc(cc2)NS(=O)(=O)C
InChi:InChI=1S/C20H26Cl2N2O4S/c1-3-24(11-10-15-4-9-19(21)20(22)12-15)13-17(25)14-28-18-7-5-16(6-8-18)23-29(2,26)27/h4-9,12,17,23,25H,3,10-11,13-14H2,1-2H3/t17-/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-{[2-(3,4-dichlorophenyl)ethyl](ethyl)amino}-2-hydroxypropoxy]phenyl}methanesulfonamide
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
SGJ
SGJ
表記:1,4-dideoxy-4-thio-nojirimycin
組成式:C6 H13 N O3 S
SMILES:OC[CH]1NC[CH](O)[CH](O)[CH]1S
InChi:InChI=1S/C6H13NO3S/c8-2-3-6(11)5(10)4(9)1-7-3/h3-11H,1-2H2/t3-,4+,5-,6-/m1/s1
定義日:2017-12-15
最終更新日:2019-01-25
公開日:2019-01-30
識別子（ID）:(3~{S},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-5-sulfanyl-piperidine-3,4-diol
81B
81B
表記:(cyclopentylamino)(oxo)acetic acid
組成式:C7 H11 N O3
SMILES:C(O)(C(NC1CCCC1)=O)=O
InChi:InChI=1S/C7H11NO3/c9-6(7(10)11)8-5-3-1-2-4-5/h5H,1-4H2,(H,8,9)(H,10,11)
定義日:2018-02-23
最終更新日:2019-01-25
公開日:2019-01-30
識別子（ID）:(cyclopentylamino)(oxo)acetic acid
T97
T97
表記:N-{4-[(2S)-3-{[2-(3,4-dichlorophenyl)ethyl](2-methylpropyl)amino}-2-hydroxypropoxy]phenyl}methanesulfonamide
組成式:C22 H30 Cl2 N2 O4 S
SMILES:c1(Cl)c(Cl)ccc(c1)CCN(CC(C)C)CC(O)COc2ccc(cc2)NS(=O)(=O)C
InChi:InChI=1S/C22H30Cl2N2O4S/c1-16(2)13-26(11-10-17-4-9-21(23)22(24)12-17)14-19(27)15-30-20-7-5-18(6-8-20)25-31(3,28)29/h4-9,12,16,19,25,27H,10-11,13-15H2,1-3H3/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-{[2-(3,4-dichlorophenyl)ethyl](2-methylpropyl)amino}-2-hydroxypropoxy]phenyl}methanesulfonamide
TGQ
TGQ
表記:(2~{S})-2-[[4-[[(6~{R})-2-azanyl-4-oxidanylidene-5,6,7,8-tetrahydro-1~{H}-pteridin-6-yl]methyl-methyl-amino]phenyl]carbonylamino]pentanedioic acid
組成式:C20 H25 N7 O6
SMILES:CN(C[CH]1CNC2=C(N1)C(=O)N=C(N)N2)c3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O
InChi:InChI=1S/C20H25N7O6/c1-27(9-11-8-22-16-15(23-11)18(31)26-20(21)25-16)12-4-2-10(3-5-12)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,11,13,23H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,22,25,26,31)/t11-,13+/m1/s1
定義日:2018-12-06
最終更新日:2019-01-25
公開日:2019-01-30
識別子（ID）:(2~{S})-2-[[4-[[(6~{R})-2-azanyl-4-oxidanylidene-5,6,7,8-tetrahydro-1~{H}-pteridin-6-yl]methyl-methyl-amino]phenyl]carbonylamino]pentanedioic acid
KCA
KCA
表記:methyl N-{1-[(4-fluorophenyl)methyl]-1H-indazole-3-carbonyl}-3-methyl-L-valinate
組成式:C22 H24 F N3 O3
SMILES:N(C(C(OC)=O)C(C)(C)C)C(c2nn(Cc1ccc(cc1)F)c3c2cccc3)=O
InChi:InChI=1S/C22H24FN3O3/c1-22(2,3)19(21(28)29-4)24-20(27)18-16-7-5-6-8-17(16)26(25-18)13-14-9-11-15(23)12-10-14/h5-12,19H,13H2,1-4H3,(H,24,27)/t19-/m1/s1
定義日:2018-11-19
最終更新日:2019-01-25
公開日:2019-01-30
識別子（ID）:methyl N-{1-[(4-fluorophenyl)methyl]-1H-indazole-3-carbonyl}-3-methyl-L-valinate
9JR
9JR
表記:4-azanyl-2-butoxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
組成式:C22 H30 N6 O2
SMILES:CCCCOc1nc(N)c2NC(=O)CN(Cc3cccc(CN4CCCC4)c3)c2n1
InChi:InChI=1S/C22H30N6O2/c1-2-3-11-30-22-25-20(23)19-21(26-22)28(15-18(29)24-19)14-17-8-6-7-16(12-17)13-27-9-4-5-10-27/h6-8,12H,2-5,9-11,13-15H2,1H3,(H,24,29)(H2,23,25,26)
定義日:2018-05-15
最終更新日:2019-01-25
公開日:2019-01-30
識別子（ID）:4-azanyl-2-butoxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
9JU
9JU
表記:N-(adamantan-1-yl)-1-(5-hydroxypentyl)-4-methyl-5-phenyl-1H-pyrazole-3-carboxamide
組成式:C26 H35 N3 O2
SMILES:Cc1c(nn(CCCCCO)c1c2ccccc2)C(=O)NC34CC5CC(CC(C5)C3)C4
InChi:InChI=1S/C26H35N3O2/c1-18-23(25(31)27-26-15-19-12-20(16-26)14-21(13-19)17-26)28-29(10-6-3-7-11-30)24(18)22-8-4-2-5-9-22/h2,4-5,8-9,19-21,30H,3,6-7,10-17H2,1H3,(H,27,31)/t19-,20+,21-,26-
定義日:2018-05-16
最終更新日:2019-01-25
公開日:2019-01-30
識別子（ID）:~{N}-(1-adamantyl)-4-methyl-1-(5-oxidanylpentyl)-5-phenyl-pyrazole-3-carboxamide
9K3
9K3
表記:1-{4-amino-2-[(ethylamino)methyl]-1H-imidazo[4,5-c]quinolin-1-yl}-2-methylpropan-2-ol
組成式:C17 H23 N5 O
SMILES:n1c(N)c3c(c2c1cccc2)n(CC(O)(C)C)c(CNCC)n3
InChi:InChI=1S/C17H23N5O/c1-4-19-9-13-21-14-15(22(13)10-17(2,3)23)11-7-5-6-8-12(11)20-16(14)18/h5-8,19,23H,4,9-10H2,1-3H3,(H2,18,20)
定義日:2018-05-19
最終更新日:2019-01-25
公開日:2019-01-30
識別子（ID）:1-{4-amino-2-[(ethylamino)methyl]-1H-imidazo[4,5-c]quinolin-1-yl}-2-methylpropan-2-ol
9K9
9K9
表記:2-amino-9-[(2S,3aR,4R,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-oxotetrahydro-2H-2lambda~5~-furo[3,4-d][1,3,2]dioxaphosphol-4-yl]-3,9-dihydro-6H-purin-6-one
組成式:C10 H12 N5 O7 P
SMILES:O=C1c2c(NC(=N1)N)n(cn2)C4C3OP(OC3C(O4)CO)(=O)O
InChi:InChI=1S/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-6-5(3(1-16)20-9)21-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1
定義日:2018-05-19
最終更新日:2019-01-25
公開日:2019-01-30
識別子（ID）:2-amino-9-[(2S,3aR,4R,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-oxotetrahydro-2H-2lambda~5~-furo[3,4-d][1,3,2]dioxaphosphol-4-yl]-3,9-dihydro-6H-purin-6-one
J3W
J3W
表記:methyl ~{N}-[(2~{S})-3,3-dimethyl-1-[2-[3-[(3~{R},6~{S},10~{Z})-3-oxidanyl-4,7-bis(oxidanylidene)-6-propan-2-yl-5,8-diazabicyclo[11.2.2]heptadeca-1(16),10,13(17),14-tetraen-3-yl]propyl]-2-[(4-thiophen-2-ylphenyl)methyl]hydrazinyl]-1-oxidanylidene-butan-2-yl]carbamate
組成式:C40 H53 N5 O6 S
SMILES:COC(=O)N[CH](C(=O)NN(CCC[C]1(O)Cc2ccc(CC=CCNC(=O)[CH](NC1=O)C(C)C)cc2)Cc3ccc(cc3)c4sccc4)C(C)(C)C
InChi:InChI=1S/C40H53N5O6S/c1-27(2)33-35(46)41-22-8-7-11-28-13-15-29(16-14-28)25-40(50,37(48)42-33)21-10-23-45(44-36(47)34(39(3,4)5)43-38(49)51-6)26-30-17-19-31(20-18-30)32-12-9-24-52-32/h7-9,12-20,24,27,33-34,50H,10-11,21-23,25-26H2,1-6H3,(H,41,46)(H,42,48)(H,43,49)(H,44,47)/b8-7-/t33-,34+,40+/m0/s1
定義日:2019-01-21
最終更新日:2019-01-25
公開日:2019-01-30
識別子（ID）:methyl ~{N}-[(2~{S})-3,3-dimethyl-1-[2-[3-[(3~{R},6~{S},10~{Z})-3-oxidanyl-4,7-bis(oxidanylidene)-6-propan-2-yl-5,8-diazabicyclo[11.2.2]heptadeca-1(16),10,13(17),14-tetraen-3-yl]propyl]-2-[(4-thiophen-2-ylphenyl)methyl]hydrazinyl]-1-oxidanylidene-butan-2-yl]carbamate
A5U
A5U
表記:methyl (2S)-2-azanyl-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
組成式:C11 H22 N2 O4
SMILES:COC(=O)[CH](N)C(C)(C)NC(=O)OC(C)(C)C
InChi:InChI=1S/C11H22N2O4/c1-10(2,3)17-9(15)13-11(4,5)7(12)8(14)16-6/h7H,12H2,1-6H3,(H,13,15)/t7-/m1/s1
定義日:2018-10-02
最終更新日:2019-01-25
公開日:2019-01-30
識別子（ID）:methyl (2~{S})-2-azanyl-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
J81
J81
表記:(5R,6S,7S)-5,6-dihydroxy-N-nonyl-7-(octanoylamino)-8-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}octanamide (non-preferred name)
組成式:C31 H60 N2 O10
SMILES:CCCCCCCCCNC(CCCC(C(C(NC(CCCCCCC)=O)COC1C(C(C(C(O1)CO)O)O)O)O)O)=O
InChi:InChI=1S/C31H60N2O10/c1-3-5-7-9-10-12-14-19-32-25(36)18-15-16-23(35)27(38)22(33-26(37)17-13-11-8-6-4-2)21-42-31-30(41)29(40)28(39)24(20-34)43-31/h22-24,27-31,34-35,38-41H,3-21H2,1-2H3,(H,32,36)(H,33,37)/t22-,23+,24+,27-,28-,29-,30+,31-/m0/s1
定義日:2018-01-17
最終更新日:2019-01-25
公開日:2019-01-30
識別子（ID）:(5R,6S,7S)-5,6-dihydroxy-N-nonyl-7-(octanoylamino)-8-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}octanamide (non-preferred name)
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
2KX
2KX
表記:(1R,2R)-2-[5-(3-hydroxyquinolin-2-yl)pentyl]cyclopentyl hydrogen carbonate
組成式:C20 H25 N O4
SMILES:O=C(O)OC1CCCC1CCCCCc2nc3ccccc3cc2O
InChi:InChI=1S/C20H25NO4/c22-18-13-15-8-4-5-10-16(15)21-17(18)11-3-1-2-7-14-9-6-12-19(14)25-20(23)24/h4-5,8,10,13-14,19,22H,1-3,6-7,9,11-12H2,(H,23,24)/t14-,19-/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）:(1R,2R)-2-[5-(3-hydroxyquinolin-2-yl)pentyl]cyclopentyl hydrogen carbonate
96F
96F
表記:1,8-dihydroxy-2-[(4R)-4-hydroxy-4-methyl-3-oxohexanoyl]-3-methylanthracene-9,10-dione
組成式:C22 H20 O7
SMILES:CCC(O)(C(CC(c3c(cc2C(=O)c1cccc(c1C(c2c3O)=O)O)C)=O)=O)C
InChi:InChI=1S/C22H20O7/c1-4-22(3,29)15(25)9-14(24)16-10(2)8-12-18(20(16)27)21(28)17-11(19(12)26)6-5-7-13(17)23/h5-8,23,27,29H,4,9H2,1-3H3/t22-/m1/s1
定義日:2018-01-24
最終更新日:2019-01-25
公開日:2019-01-30
識別子（ID）:1,8-dihydroxy-2-[(4R)-4-hydroxy-4-methyl-3-oxohexanoyl]-3-methylanthracene-9,10-dione
D0K
D0K
表記:6-(ethylcarbamoylamino)-4-[(4-methoxyphenyl)amino]-~{N}-pyridin-3-yl-pyridine-3-carboxamide
組成式:C21 H22 N6 O3
SMILES:CCNC(=O)Nc1cc(Nc2ccc(OC)cc2)c(cn1)C(=O)Nc3cccnc3
InChi:InChI=1S/C21H22N6O3/c1-3-23-21(29)27-19-11-18(25-14-6-8-16(30-2)9-7-14)17(13-24-19)20(28)26-15-5-4-10-22-12-15/h4-13H,3H2,1-2H3,(H,26,28)(H3,23,24,25,27,29)
定義日:2017-12-14
最終更新日:2019-01-25
公開日:2019-01-30
識別子（ID）:6-(ethylcarbamoylamino)-4-[(4-methoxyphenyl)amino]-~{N}-pyridin-3-yl-pyridine-3-carboxamide
D4W
D4W
表記:4-[2-(2-chlorophenyl)pyrazol-3-yl]benzene-1,3-diol
組成式:C15 H11 Cl N2 O2
SMILES:Oc1ccc(c(O)c1)c2ccnn2c3ccccc3Cl
InChi:InChI=1S/C15H11ClN2O2/c16-12-3-1-2-4-14(12)18-13(7-8-17-18)11-6-5-10(19)9-15(11)20/h1-9,19-20H
定義日:2017-12-21
最終更新日:2019-01-25
公開日:2019-01-30
識別子（ID）:4-[2-(2-chlorophenyl)pyrazol-3-yl]benzene-1,3-diol
D6E
D6E
表記:(2~{S})-2-[[(2~{S})-4-methyl-1-oxidanyl-1-oxidanylidene-pentan-2-yl]carbamoylamino]pentanedioic acid
組成式:C12 H20 N2 O7
SMILES:CC(C)C[CH](NC(=O)N[CH](CCC(O)=O)C(O)=O)C(O)=O
InChi:InChI=1S/C12H20N2O7/c1-6(2)5-8(11(19)20)14-12(21)13-7(10(17)18)3-4-9(15)16/h6-8H,3-5H2,1-2H3,(H,15,16)(H,17,18)(H,19,20)(H2,13,14,21)/t7-,8-/m0/s1
定義日:2017-12-30
最終更新日:2019-01-25
公開日:2019-01-30
識別子（ID）:(2~{S})-2-[[(2~{S})-4-methyl-1-oxidanyl-1-oxidanylidene-pentan-2-yl]carbamoylamino]pentanedioic acid
D6K
D6K
表記:(4~{S},6~{R})-2,2,6-trimethyl-1,3-dioxan-4-ol
組成式:C7 H14 O3
SMILES:C[CH]1C[CH](O)OC(C)(C)O1
InChi:InChI=1S/C7H14O3/c1-5-4-6(8)10-7(2,3)9-5/h5-6,8H,4H2,1-3H3/t5-,6+/m1/s1
定義日:2018-01-02
最終更新日:2019-01-25
公開日:2019-01-30
識別子（ID）:(4~{S},6~{R})-2,2,6-trimethyl-1,3-dioxan-4-ol
D7B
D7B
表記:(S)-1-(2-cyclopropyl-4-(2-(hydroxymethyl)benzyl)-6-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydroquinoxalin-1(2H)-yl)ethanone
組成式:C26 H31 N3 O2
SMILES:CC(=O)N1[CH](CN(Cc2ccccc2CO)c3cc(ccc13)C4=CCNCC4)C5CC5
InChi:InChI=1S/C26H31N3O2/c1-18(31)29-24-9-8-21(19-10-12-27-13-11-19)14-25(24)28(16-26(29)20-6-7-20)15-22-4-2-3-5-23(22)17-30/h2-5,8-10,14,20,26-27,30H,6-7,11-13,15-17H2,1H3/t26-/m1/s1
定義日:2018-01-08
最終更新日:2019-01-25
公開日:2019-01-30
識別子（ID）:1-[(2~{S})-2-cyclopropyl-4-[[2-(hydroxymethyl)phenyl]methyl]-6-(1,2,3,6-tetrahydropyridin-4-yl)-2,3-dihydroquinoxalin-1-yl]ethanone
D7H
D7H
表記:(S)-5-(1-acetyl-2-cyclopropyl-4-(2-(hydroxymethyl)benzyl)-1,2,3,4-tetrahydroquinoxalin-6-yl)pyrimidine-2-carboxamide
組成式:C26 H27 N5 O3
SMILES:CC(=O)N1[CH](CN(Cc2ccccc2CO)c3cc(ccc13)c4cnc(nc4)C(N)=O)C5CC5
InChi:InChI=1S/C26H27N5O3/c1-16(33)31-22-9-8-18(21-11-28-26(25(27)34)29-12-21)10-23(22)30(14-24(31)17-6-7-17)13-19-4-2-3-5-20(19)15-32/h2-5,8-12,17,24,32H,6-7,13-15H2,1H3,(H2,27,34)/t24-/m1/s1
定義日:2018-01-08
最終更新日:2019-01-25
公開日:2019-01-30
識別子（ID）:5-[(2~{S})-2-cyclopropyl-1-ethanoyl-4-[[2-(hydroxymethyl)phenyl]methyl]-2,3-dihydroquinoxalin-6-yl]pyrimidine-2-carboxamide
D7Q
D7Q
表記:2-((4-acetyl-3-cyclopropyl-3,4-dihydroquinoxalin-1(2H)-yl)methyl)benzoic acid
組成式:C21 H22 N2 O3
SMILES:CC(=O)N1[CH](CN(Cc2ccccc2C(O)=O)c3ccccc13)C4CC4
InChi:InChI=1S/C21H22N2O3/c1-14(24)23-19-9-5-4-8-18(19)22(13-20(23)15-10-11-15)12-16-6-2-3-7-17(16)21(25)26/h2-9,15,20H,10-13H2,1H3,(H,25,26)/t20-/m1/s1
定義日:2018-01-08
最終更新日:2019-01-25
公開日:2019-01-30
識別子（ID）:2-[[(3~{S})-3-cyclopropyl-4-ethanoyl-2,3-dihydroquinoxalin-1-yl]methyl]benzoic acid
D7T
D7T
表記:1-(4-(3-methylbenzyl)-3,4-dihydroquinoxalin-1(2H)-yl)ethanone
組成式:C18 H20 N2 O
SMILES:CC(=O)N1CCN(Cc2cccc(C)c2)c3ccccc13
InChi:InChI=1S/C18H20N2O/c1-14-6-5-7-16(12-14)13-19-10-11-20(15(2)21)18-9-4-3-8-17(18)19/h3-9,12H,10-11,13H2,1-2H3
定義日:2018-01-08
最終更新日:2019-01-25
公開日:2019-01-30
識別子（ID）:1-[4-[(3-methylphenyl)methyl]-2,3-dihydroquinoxalin-1-yl]ethanone

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件を2025-07-09に公開中

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