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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)
D9D
D9D
表記:(1S,2S,3S,4R,5R)-2-({[5-(hydroxymethyl)furan-2-yl]methyl}amino)-4-(morpholin-4-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol
組成式:C16 H24 N2 O6
SMILES:OC2C(C3COC(C2N1CCOCC1)O3)NCc4oc(CO)cc4
InChi:InChI=1S/C16H24N2O6/c19-8-11-2-1-10(23-11)7-17-13-12-9-22-16(24-12)14(15(13)20)18-3-5-21-6-4-18/h1-2,12-17,19-20H,3-9H2/t12-,13-,14-,15+,16-/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)-2-({[5-(hydroxymethyl)furan-2-yl]methyl}amino)-4-(morpholin-4-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol (non-preferred name)
D9M
D9M
表記:(1S,2S,3S,4R,5R)-4-(morpholin-4-yl)-2-[(pyridin-4-ylmethyl)amino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
組成式:C16 H23 N3 O4
SMILES:O1CCN(CC1)C3C4OCC(C(NCc2ccncc2)C3O)O4
InChi:InChI=1S/C16H23N3O4/c20-15-13(18-9-11-1-3-17-4-2-11)12-10-22-16(23-12)14(15)19-5-7-21-8-6-19/h1-4,12-16,18,20H,5-10H2/t12-,13-,14-,15+,16-/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-[(pyridin-4-ylmethyl)amino]-6,8-dioxabicyclo[3.2.1]octan-3-ol (non-preferred name)
D9S
D9S
表記:2-{(3R,4S)-3-[(5-{[benzyl(methyl)amino]methyl}-1,2-oxazol-3-yl)methyl]piperidin-4-yl}-N-(1,3-thiazol-2-yl)acetamide
組成式:C23 H29 N5 O2 S
SMILES:c1cc(ccc1)CN(Cc2cc(no2)CC3CNCCC3CC(Nc4nccs4)=O)C
InChi:InChI=1S/C23H29N5O2S/c1-28(15-17-5-3-2-4-6-17)16-21-13-20(27-30-21)11-19-14-24-8-7-18(19)12-22(29)26-23-25-9-10-31-23/h2-6,9-10,13,18-19,24H,7-8,11-12,14-16H2,1H3,(H,25,26,29)/t18-,19-/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-{(3R,4S)-3-[(5-{[benzyl(methyl)amino]methyl}-1,2-oxazol-3-yl)methyl]piperidin-4-yl}-N-(1,3-thiazol-2-yl)acetamide
D9V
D9V
表記:(1S,2S,3S,4R,5R)-2-[(furan-2-ylmethyl)amino]-4-(piperidin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol
組成式:C16 H24 N2 O4
SMILES:OC3C(NCc1occc1)C4COC(C3N2CCCCC2)O4
InChi:InChI=1S/C16H24N2O4/c19-15-13(17-9-11-5-4-8-20-11)12-10-21-16(22-12)14(15)18-6-2-1-3-7-18/h4-5,8,12-17,19H,1-3,6-7,9-10H2/t12-,13-,14-,15+,16-/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)-2-[(furan-2-ylmethyl)amino]-4-(piperidin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol (non-preferred name)
D9Y
D9Y
表記:1-cyclohexyl-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-(piperidin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea
組成式:C18 H31 N3 O4
SMILES:OC3C(NC(=O)NC1CCCCC1)C4COC(C3N2CCCCC2)O4
InChi:InChI=1S/C18H31N3O4/c22-16-14(20-18(23)19-12-7-3-1-4-8-12)13-11-24-17(25-13)15(16)21-9-5-2-6-10-21/h12-17,22H,1-11H2,(H2,19,20,23)/t13-,14-,15-,16+,17-/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）:1-cyclohexyl-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-(piperidin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea (non-preferred name)
DC7
DC7
表記:4-[2-({methyl[(pyridin-3-yl)methyl]amino}methyl)-1,3-thiazol-4-yl]piperidin-4-ol
組成式:C16 H22 N4 O S
SMILES:c1cc(cnc1)CN(Cc3nc(C2(O)CCNCC2)cs3)C
InChi:InChI=1S/C16H22N4OS/c1-20(10-13-3-2-6-18-9-13)11-15-19-14(12-22-15)16(21)4-7-17-8-5-16/h2-3,6,9,12,17,21H,4-5,7-8,10-11H2,1H3
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[(pyridin-3-yl)methyl]amino}methyl)-1,3-thiazol-4-yl]piperidin-4-ol
DD4
DD4
表記:(3R,5R)-5-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
組成式:C13 H14 F N3 O2
SMILES:c1(cc(F)c(C)cc1)c2noc(n2)C3NCC(C3)O
InChi:InChI=1S/C13H14FN3O2/c1-7-2-3-8(4-10(7)14)12-16-13(19-17-12)11-5-9(18)6-15-11/h2-4,9,11,15,18H,5-6H2,1H3/t9-,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）:(3R,5R)-5-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
DD7
DD7
表記:(1S,2S,3S,4R,5R)-2-(benzylamino)-4-(phenylsulfanyl)-6,8-dioxabicyclo[3.2.1]octan-3-ol
組成式:C19 H21 N O3 S
SMILES:c1ccccc1CNC3C2OC(OC2)C(C3O)Sc4ccccc4
InChi:InChI=1S/C19H21NO3S/c21-17-16(20-11-13-7-3-1-4-8-13)15-12-22-19(23-15)18(17)24-14-9-5-2-6-10-14/h1-10,15-21H,11-12H2/t15-,16-,17+,18-,19-/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)-2-(benzylamino)-4-(phenylsulfanyl)-6,8-dioxabicyclo[3.2.1]octan-3-ol (non-preferred name)
DDV
DDV
表記:(1S,2S,3S,4R,5R)-2-[(cyclopropylmethyl)amino]-4-(phenylsulfanyl)-6,8-dioxabicyclo[3.2.1]octan-3-ol
組成式:C16 H21 N O3 S
SMILES:c1ccccc1SC2C4OC(C(C2O)NCC3CC3)CO4
InChi:InChI=1S/C16H21NO3S/c18-14-13(17-8-10-6-7-10)12-9-19-16(20-12)15(14)21-11-4-2-1-3-5-11/h1-5,10,12-18H,6-9H2/t12-,13-,14+,15-,16-/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)-2-[(cyclopropylmethyl)amino]-4-(phenylsulfanyl)-6,8-dioxabicyclo[3.2.1]octan-3-ol (non-preferred name)
OUC
OUC
表記:(3~{S},6~{S})-3-[(2,6-dimethyl-4-oxidanyl-phenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
組成式:C20 H22 N2 O4
SMILES:Cc1cc(O)cc(C)c1C[CH]2NC(=O)[CH](Cc3ccc(O)cc3)NC2=O
InChi:InChI=1S/C20H22N2O4/c1-11-7-15(24)8-12(2)16(11)10-18-20(26)21-17(19(25)22-18)9-13-3-5-14(23)6-4-13/h3-8,17-18,23-24H,9-10H2,1-2H3,(H,21,26)(H,22,25)/t17-,18-/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-[(2,6-dimethyl-4-oxidanyl-phenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
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
QH4
QH4
表記:{(2S)-4-[2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-7-(naphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-1-propanoylpiperazin-2-yl}acetonitrile
組成式:C32 H39 N7 O2
SMILES:C(C#N)C1CN(CCN1C(=O)CC)c2nc(nc3CN(CCc23)c4c5c(ccc4)cccc5)OCC6CCCN6C
InChi:InChI=1S/C32H39N7O2/c1-3-30(40)39-19-18-38(20-24(39)13-15-33)31-27-14-17-37(29-12-6-9-23-8-4-5-11-26(23)29)21-28(27)34-32(35-31)41-22-25-10-7-16-36(25)2/h4-6,8-9,11-12,24-25H,3,7,10,13-14,16-22H2,1-2H3/t24-,25-/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-[2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-7-(naphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-1-propanoylpiperazin-2-yl}acetonitrile
O91
O91
表記:[2-(4-methylphenyl)-1H-imidazol-4-yl](3,4,5-trimethoxyphenyl)methanone
組成式:C20 H20 N2 O4
SMILES:c1c(OC)c(c(cc1C(=O)c2cnc(n2)c3ccc(cc3)C)OC)OC
InChi:InChI=1S/C20H20N2O4/c1-12-5-7-13(8-6-12)20-21-11-15(22-20)18(23)14-9-16(24-2)19(26-4)17(10-14)25-3/h5-11H,1-4H3,(H,21,22)
定義日:2019-06-18
最終更新日:2020-04-17
公開日:2020-04-22
識別子（ID）:[2-(4-methylphenyl)-1H-imidazol-4-yl](3,4,5-trimethoxyphenyl)methanone
QP1
QP1
表記:N-{3-[(4-{4-(4-fluorophenyl)-2-[(2-methoxyethyl)sulfanyl]-1H-imidazol-5-yl}pyridin-2-yl)amino]-4-methoxyphenyl}propanamide
組成式:C27 H28 F N5 O3 S
SMILES:c1c(ccc(c1)F)c4c(c3cc(Nc2cc(ccc2OC)NC(CC)=O)ncc3)nc(SCCOC)n4
InChi:InChI=1S/C27H28FN5O3S/c1-4-24(34)30-20-9-10-22(36-3)21(16-20)31-23-15-18(11-12-29-23)26-25(17-5-7-19(28)8-6-17)32-27(33-26)37-14-13-35-2/h5-12,15-16H,4,13-14H2,1-3H3,(H,29,31)(H,30,34)(H,32,33)
定義日:2019-12-05
最終更新日:2020-04-17
公開日:2020-04-22
識別子（ID）:N-{3-[(4-{4-(4-fluorophenyl)-2-[(2-methoxyethyl)sulfanyl]-1H-imidazol-5-yl}pyridin-2-yl)amino]-4-methoxyphenyl}propanamide
QP4
QP4
表記:4-[4-(4-fluorophenyl)-2-(3-methoxypropyl)-1H-imidazol-5-yl]-2-phenyl-3H-pyrrolo[2,3-b]pyridine
組成式:C26 H23 F N4 O
SMILES:c5(CCCOC)nc(c3c2CC(c1ccccc1)=Nc2ncc3)c(c4ccc(cc4)F)n5
InChi:InChI=1S/C26H23FN4O/c1-32-15-5-8-23-30-24(18-9-11-19(27)12-10-18)25(31-23)20-13-14-28-26-21(20)16-22(29-26)17-6-3-2-4-7-17/h2-4,6-7,9-14H,5,8,15-16H2,1H3,(H,30,31)
定義日:2019-12-05
最終更新日:2020-04-17
公開日:2020-04-22
識別子（ID）:4-[4-(4-fluorophenyl)-2-(3-methoxypropyl)-1H-imidazol-5-yl]-2-phenyl-3H-pyrrolo[2,3-b]pyridine

224004

件を2024-08-21に公開中

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