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MU4
MU4
表記:N-[2-(hexadecanoylamino)ethyl]-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide
組成式:C27 H54 N3 O8 P
SMILES:OP(OCC(C)(C(O)C(=O)NCCC(=O)NCCNC(CCCCCCCCCCCCCCC)=O)C)(=O)O
InChi:InChI=1S/C27H54N3O8P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(31)28-20-21-29-24(32)18-19-30-26(34)25(33)27(2,3)22-38-39(35,36)37/h25,33H,4-22H2,1-3H3,(H,28,31)(H,29,32)(H,30,34)(H2,35,36,37)/t25-/m0/s1
定義日:2019-04-15
最終更新日:2020-04-17
公開日:2020-04-22
識別子（ID）:N-[2-(hexadecanoylamino)ethyl]-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide
Q47
Q47
表記:3-bromo dicyclotyrosine
組成式:C18 H17 Br N2 O4
SMILES:Oc1ccc(C[CH]2NC(=O)[CH](Cc3ccc(O)c(Br)c3)NC2=O)cc1
InChi:InChI=1S/C18H17BrN2O4/c19-13-7-11(3-6-16(13)23)9-15-18(25)20-14(17(24)21-15)8-10-1-4-12(22)5-2-10/h1-7,14-15,22-23H,8-9H2,(H,20,25)(H,21,24)/t14-,15-/m0/s1
定義日:2019-05-15
最終更新日:2020-04-17
公開日:2020-04-22
識別子（ID）:(3~{S},6~{S})-3-[(3-bromanyl-4-oxidanyl-phenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
M1R
M1R
表記:1-{4-[2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-7-(naphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl}propan-1-one
組成式:C30 H38 N6 O2
SMILES:c5(N2Cc3nc(nc(N1CCN(CC1)C(CC)=O)c3CC2)OCC4N(C)CCC4)cccc6c5cccc6
InChi:InChI=1S/C30H38N6O2/c1-3-28(37)34-16-18-35(19-17-34)29-25-13-15-36(27-12-6-9-22-8-4-5-11-24(22)27)20-26(25)31-30(32-29)38-21-23-10-7-14-33(23)2/h4-6,8-9,11-12,23H,3,7,10,13-21H2,1-2H3/t23-/m0/s1
定義日:2019-10-31
最終更新日:2020-04-17
公開日:2020-04-22
識別子（ID）:1-{4-[2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-7-(naphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl}propan-1-one
M1X
M1X
表記:{(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-1-[(2S)-2-fluoropropanoyl]piperazin-2-yl}acetonitrile
組成式:C32 H37 Cl F N7 O2
SMILES:n2c(N1CCN(C(C(C)F)=O)C(C1)CC#N)c4CCN(Cc4nc2OCC3N(C)CCC3)c5cccc6c5c(ccc6)Cl
InChi:InChI=1S/C32H37ClFN7O2/c1-21(34)31(42)41-17-16-40(18-23(41)11-13-35)30-25-12-15-39(28-10-4-7-22-6-3-9-26(33)29(22)28)19-27(25)36-32(37-30)43-20-24-8-5-14-38(24)2/h3-4,6-7,9-10,21,23-24H,5,8,11-12,14-20H2,1-2H3/t21-,23-,24-/m0/s1
定義日:2019-11-01
最終更新日:2020-04-17
公開日:2020-04-22
識別子（ID）:{(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-1-[(2S)-2-fluoropropanoyl]piperazin-2-yl}acetonitrile
MVV
MVV
表記:(2R)-1-(alpha-D-glucopyranosyloxy)-3-(octadecanoyloxy)propan-2-yl (9Z)-octadec-9-enoate
組成式:C45 H84 O10
SMILES:C1(C(CO)OC(OCC(COC(CCCCCCCCCCCCCCCCC)=O)OC(=O)CCCCCCCC=[C@H]CCCCCCCC)C(C1O)O)O
InChi:InChI=1S/C45H84O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,38-39,42-46,49-51H,3-17,19,21-37H2,1-2H3/b20-18-/t38-,39+,42+,43-,44+,45-/m0/s1
定義日:2019-04-19
最終更新日:2020-04-17
公開日:2020-04-22
識別子（ID）:(2R)-1-(alpha-D-glucopyranosyloxy)-3-(octadecanoyloxy)propan-2-yl (9Z)-octadec-9-enoate
KXT
KXT
表記:2,6-diphenylimidazo[1,2-a]pyridine
組成式:C19 H14 N2
SMILES:c1ccc(cc1)c2ccc3nc(cn3c2)c4ccccc4
InChi:InChI=1S/C19H14N2/c1-3-7-15(8-4-1)17-11-12-19-20-18(14-21(19)13-17)16-9-5-2-6-10-16/h1-14H
定義日:2019-07-03
最終更新日:2020-04-17
公開日:2020-04-22
識別子（ID）:2,6-diphenylimidazo[1,2-a]pyridine
SNQ
SNQ
表記:5-azanyl-2-pyrrol-1-yl-benzenecarbonitrile
組成式:C11 H9 N3
SMILES:Nc1ccc(n2cccc2)c(c1)C#N
InChi:InChI=1S/C11H9N3/c12-8-9-7-10(13)3-4-11(9)14-5-1-2-6-14/h1-7H,13H2
定義日:2011-07-11
最終更新日:2020-04-17
公開日:2020-04-22
識別子（ID）:5-azanyl-2-pyrrol-1-yl-benzenecarbonitrile
C9R
C9R
表記:~{N}-[2,4-bis(fluoranyl)-3-[4-(3-methoxy-1~{H}-pyrazolo[3,4-b]pyridin-5-yl)-1,2,3-triazol-1-yl]phenyl]naphthalene-1-sulfonamide
組成式:C25 H17 F2 N7 O3 S
SMILES:COc1n[nH]c2ncc(cc12)c3cn(nn3)c4c(F)ccc(N[S](=O)(=O)c5cccc6ccccc56)c4F
InChi:InChI=1S/C25H17F2N7O3S/c1-37-25-17-11-15(12-28-24(17)30-31-25)20-13-34(33-29-20)23-18(26)9-10-19(22(23)27)32-38(35,36)21-8-4-6-14-5-2-3-7-16(14)21/h2-13,32H,1H3,(H,28,30,31)
定義日:2019-04-22
最終更新日:2020-04-17
公開日:2020-04-22
識別子（ID）:~{N}-[2,4-bis(fluoranyl)-3-[4-(3-methoxy-1~{H}-pyrazolo[3,4-b]pyridin-5-yl)-1,2,3-triazol-1-yl]phenyl]naphthalene-1-sulfonamide
D3R
D3R
表記:~{tert}-butyl (2'~{R},3~{R})-2'-[3-[4-(hydroxymethyl)-3-methylsulfonyl-phenyl]phenyl]-2-oxidanylidene-spiro[1~{H}-indole-3,3'-pyrrolidine]-1'-carboxylate
組成式:C30 H32 N2 O6 S
SMILES:CC(C)(C)OC(=O)N1CC[C]2([CH]1c3cccc(c3)c4ccc(CO)c(c4)[S](C)(=O)=O)C(=O)Nc5ccccc25
InChi:InChI=1S/C30H32N2O6S/c1-29(2,3)38-28(35)32-15-14-30(23-10-5-6-11-24(23)31-27(30)34)26(32)21-9-7-8-19(16-21)20-12-13-22(18-33)25(17-20)39(4,36)37/h5-13,16-17,26,33H,14-15,18H2,1-4H3,(H,31,34)/t26-,30-/m1/s1
定義日:2019-06-19
最終更新日:2020-04-17
公開日:2020-04-22
識別子（ID）:~{tert}-butyl (2'~{R},3~{R})-2'-[3-[4-(hydroxymethyl)-3-methylsulfonyl-phenyl]phenyl]-2-oxidanylidene-spiro[1~{H}-indole-3,3'-pyrrolidine]-1'-carboxylate
D40
D40
表記:~{tert}-butyl (2'~{S},3~{S})-2-oxidanylidene-2'-phenyl-spiro[1~{H}-indole-3,3'-pyrrolidine]-1'-carboxylate
組成式:C22 H24 N2 O3
SMILES:CC(C)(C)OC(=O)N1CC[C]2([CH]1c3ccccc3)C(=O)Nc4ccccc24
InChi:InChI=1S/C22H24N2O3/c1-21(2,3)27-20(26)24-14-13-22(18(24)15-9-5-4-6-10-15)16-11-7-8-12-17(16)23-19(22)25/h4-12,18H,13-14H2,1-3H3,(H,23,25)/t18-,22-/m0/s1
定義日:2019-06-20
最終更新日:2020-04-17
公開日:2020-04-22
識別子（ID）:~{tert}-butyl (2'~{S},3~{S})-2-oxidanylidene-2'-phenyl-spiro[1~{H}-indole-3,3'-pyrrolidine]-1'-carboxylate
D5V
D5V
表記:(1S,2S,3S,4R,5R)-2-amino-4-(phenylsulfanyl)-6,8-dioxabicyclo[3.2.1]octan-3-ol
組成式:C12 H15 N O3 S
SMILES:c1ccccc1SC2C(C(N)C3OC2OC3)O
InChi:InChI=1S/C12H15NO3S/c13-9-8-6-15-12(16-8)11(10(9)14)17-7-4-2-1-3-5-7/h1-5,8-12,14H,6,13H2/t8-,9-,10+,11-,12-/m1/s1
定義日:2017-10-20
最終更新日:2020-04-17
公開日:2020-04-22
識別子（ID）:(1S,2S,3S,4R,5R)-2-amino-4-(phenylsulfanyl)-6,8-dioxabicyclo[3.2.1]octan-3-ol (non-preferred name)
D5Y
D5Y
表記:methyl 3-(5-bromo-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-L-alaninate
組成式:C8 H10 Br N3 O4
SMILES:O=C1NC(C(=CN1CC(N)C(=O)OC)Br)=O
InChi:InChI=1S/C8H10BrN3O4/c1-16-7(14)5(10)3-12-2-4(9)6(13)11-8(12)15/h2,5H,3,10H2,1H3,(H,11,13,15)/t5-/m0/s1
定義日:2017-10-20
最終更新日:2020-04-17
公開日:2020-04-22
識別子（ID）:methyl 3-(5-bromo-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-L-alaninate
D6A
D6A
表記:(3R,5R)-5-{3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyrrolidin-3-ol
組成式:C13 H12 F3 N3 O2
SMILES:c1cc(C(F)(F)F)ccc1c2noc(n2)C3CC(O)CN3
InChi:InChI=1S/C13H12F3N3O2/c14-13(15,16)8-3-1-7(2-4-8)11-18-12(21-19-11)10-5-9(20)6-17-10/h1-4,9-10,17,20H,5-6H2/t9-,10-/m1/s1
定義日:2017-10-20
最終更新日:2020-04-17
公開日:2020-04-22
識別子（ID）:(3R,5R)-5-{3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyrrolidin-3-ol
D6D
D6D
表記:(1S,2S,3S,4R,5R)-2-amino-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6,8-dioxabicyclo[3.2.1]octan-3-ol
組成式:C11 H20 N2 O4
SMILES:OCC3CCCN3C1C2OCC(C(C1O)N)O2
InChi:InChI=1S/C11H20N2O4/c12-8-7-5-16-11(17-7)9(10(8)15)13-3-1-2-6(13)4-14/h6-11,14-15H,1-5,12H2/t6-,7+,8+,9+,10-,11+/m0/s1
定義日:2017-10-20
最終更新日:2020-04-17
公開日:2020-04-22
識別子（ID）:(1S,2S,3S,4R,5R)-2-amino-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6,8-dioxabicyclo[3.2.1]octan-3-ol (non-preferred name)
D6S
D6S
表記:(1S,2S,3S,4R,5R)-2-amino-4-[benzyl(methyl)amino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
組成式:C14 H20 N2 O3
SMILES:c3cccc(CN(C1C2OC(C(N)C1O)CO2)C)c3
InChi:InChI=1S/C14H20N2O3/c1-16(7-9-5-3-2-4-6-9)12-13(17)11(15)10-8-18-14(12)19-10/h2-6,10-14,17H,7-8,15H2,1H3/t10-,11-,12-,13+,14-/m1/s1
定義日:2017-10-20
最終更新日:2020-04-17
公開日:2020-04-22
識別子（ID）:(1S,2S,3S,4R,5R)-2-amino-4-[benzyl(methyl)amino]-6,8-dioxabicyclo[3.2.1]octan-3-ol (non-preferred name)
D6V
D6V
表記:2-[(3S)-pyrrolidin-3-yl]-1H-benzimidazole
組成式:C11 H13 N3
SMILES:c32nc(C1CNCC1)nc2cccc3
InChi:InChI=1S/C11H13N3/c1-2-4-10-9(3-1)13-11(14-10)8-5-6-12-7-8/h1-4,8,12H,5-7H2,(H,13,14)/t8-/m0/s1
定義日:2017-10-20
最終更新日:2020-04-17
公開日:2020-04-22
識別子（ID）:2-[(3S)-pyrrolidin-3-yl]-1H-benzimidazole
D6Y
D6Y
表記:3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]oxetan-3-amine
組成式:C11 H18 N2 O2
SMILES:c1(onc(c1)CC2(N)COC2)C(C)(C)C
InChi:InChI=1S/C11H18N2O2/c1-10(2,3)9-4-8(13-15-9)5-11(12)6-14-7-11/h4H,5-7,12H2,1-3H3
定義日:2017-10-20
最終更新日:2020-04-17
公開日:2020-04-22
識別子（ID）:3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]oxetan-3-amine
D74
D74
表記:(1R,2S,3R,4R)-3-amino-4-(3-methylphenyl)cyclopentane-1,2-diol
組成式:C12 H17 N O2
SMILES:c2c(C1C(C(C(C1)O)O)N)cc(cc2)C
InChi:InChI=1S/C12H17NO2/c1-7-3-2-4-8(5-7)9-6-10(14)12(15)11(9)13/h2-5,9-12,14-15H,6,13H2,1H3/t9-,10-,11-,12-/m1/s1
定義日:2017-10-20
最終更新日:2020-04-17
公開日:2020-04-22
識別子（ID）:(1R,2S,3R,4R)-3-amino-4-(3-methylphenyl)cyclopentane-1,2-diol
D8A
D8A
表記:(1R,2S,3R,4R)-3-amino-4-cyclohexylcyclopentane-1,2-diol
組成式:C11 H21 N O2
SMILES:C2C(C1C(C(C(C1)O)O)N)CCCC2
InChi:InChI=1S/C11H21NO2/c12-10-8(6-9(13)11(10)14)7-4-2-1-3-5-7/h7-11,13-14H,1-6,12H2/t8-,9-,10-,11-/m1/s1
定義日:2017-10-23
最終更新日:2020-04-17
公開日:2020-04-22
識別子（ID）:(1R,2S,3R,4R)-3-amino-4-cyclohexylcyclopentane-1,2-diol
D8D
D8D
表記:1-[(1R)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-L-proline
組成式:C14 H24 N2 O3
SMILES:C1C(CCCC1)C(N2C(CCC2)C(O)=O)C(=O)NC
InChi:InChI=1S/C14H24N2O3/c1-15-13(17)12(10-6-3-2-4-7-10)16-9-5-8-11(16)14(18)19/h10-12H,2-9H2,1H3,(H,15,17)(H,18,19)/t11-,12+/m0/s1
定義日:2017-10-23
最終更新日:2020-04-17
公開日:2020-04-22
識別子（ID）:1-[(1R)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-L-proline
D8J
D8J
表記:2-amino-1,4-anhydro-2,5-dideoxy-5-[(4-fluorobenzene-1-carbonyl)amino]-D-arabinitol
組成式:C12 H15 F N2 O3
SMILES:c1cc(F)ccc1C(=O)NCC2C(O)C(N)CO2
InChi:InChI=1S/C12H15FN2O3/c13-8-3-1-7(2-4-8)12(17)15-5-10-11(16)9(14)6-18-10/h1-4,9-11,16H,5-6,14H2,(H,15,17)/t9-,10-,11+/m1/s1
定義日:2017-10-23
最終更新日:2020-04-17
公開日:2020-04-22
識別子（ID）:2-amino-1,4-anhydro-2,5-dideoxy-5-[(4-fluorobenzene-1-carbonyl)amino]-D-arabinitol
D8M
D8M
表記:2-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxytetrahydrofuran-2-yl]-N-(pyridin-2-ylmethyl)acetamide
組成式:C13 H19 N3 O4
SMILES:OC2C(CC(=O)NCc1ccccn1)OC(C2O)CN
InChi:InChI=1S/C13H19N3O4/c14-6-10-13(19)12(18)9(20-10)5-11(17)16-7-8-3-1-2-4-15-8/h1-4,9-10,12-13,18-19H,5-7,14H2,(H,16,17)/t9-,10+,12-,13+/m0/s1
定義日:2017-10-23
最終更新日:2020-04-17
公開日:2020-04-22
識別子（ID）:2-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxytetrahydrofuran-2-yl]-N-(pyridin-2-ylmethyl)acetamide (non-preferred name)
D8P
D8P
表記:[(2S)-1,9-dimethyl-1,2,3,4,5,6-hexahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol
組成式:C12 H19 N3 O
SMILES:c21CNCCC(N(c1nc(cc2)C)C)CO
InChi:InChI=1S/C12H19N3O/c1-9-3-4-10-7-13-6-5-11(8-16)15(2)12(10)14-9/h3-4,11,13,16H,5-8H2,1-2H3/t11-/m0/s1
定義日:2017-10-23
最終更新日:2020-04-17
公開日:2020-04-22
識別子（ID）:[(2S)-1,9-dimethyl-1,2,3,4,5,6-hexahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol
D8V
D8V
表記:4-(2-{[methyl(prop-2-yn-1-yl)amino]methyl}-1,3-thiazol-4-yl)piperidin-4-ol
組成式:C13 H19 N3 O S
SMILES:C(N(C)CC#C)c2nc(C1(CCNCC1)O)cs2
InChi:InChI=1S/C13H19N3OS/c1-3-8-16(2)9-12-15-11(10-18-12)13(17)4-6-14-7-5-13/h1,10,14,17H,4-9H2,2H3
定義日:2017-10-23
最終更新日:2020-04-17
公開日:2020-04-22
識別子（ID）:4-(2-{[methyl(prop-2-yn-1-yl)amino]methyl}-1,3-thiazol-4-yl)piperidin-4-ol
D97
D97
表記:(1S,2S,3S,4R,5R)-4-(morpholin-4-yl)-2-[(quinolin-3-ylmethyl)amino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
組成式:C20 H25 N3 O4
SMILES:O5CCN(C3C4OCC(C(NCc1cc2c(nc1)cccc2)C3O)O4)CC5
InChi:InChI=1S/C20H25N3O4/c24-19-17(22-11-13-9-14-3-1-2-4-15(14)21-10-13)16-12-26-20(27-16)18(19)23-5-7-25-8-6-23/h1-4,9-10,16-20,22,24H,5-8,11-12H2/t16-,17-,18-,19+,20-/m1/s1
定義日:2017-10-23
最終更新日:2020-04-17
公開日:2020-04-22
識別子（ID）:(1S,2S,3S,4R,5R)-4-(morpholin-4-yl)-2-[(quinolin-3-ylmethyl)amino]-6,8-dioxabicyclo[3.2.1]octan-3-ol (non-preferred name)

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