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K8T
K8T
表記:2-(3-oxidanyl-2-oxidanylidene-pyridin-1-yl)-~{N}-[2-(4-phenylphenyl)ethyl]ethanamide
組成式:C21 H20 N2 O3
SMILES:OC1=CC=CN(CC(=O)NCCc2ccc(cc2)c3ccccc3)C1=O
InChi:InChI=1S/C21H20N2O3/c24-19-7-4-14-23(21(19)26)15-20(25)22-13-12-16-8-10-18(11-9-16)17-5-2-1-3-6-17/h1-11,14,24H,12-13,15H2,(H,22,25)
定義日:2019-05-03
最終更新日:2020-03-06
公開日:2020-03-11
識別子（ID）:2-(3-oxidanyl-2-oxidanylidene-pyridin-1-yl)-~{N}-[2-(4-phenylphenyl)ethyl]ethanamide
H6W
H6W
表記:~{N}-[3-(1,3-benzodioxol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-~{N}',~{N}'-dimethyl-propane-1,3-diamine
組成式:C18 H21 N5 O2
SMILES:CN(C)CCCNc1ccn2ncc(c3ccc4OCOc4c3)c2n1
InChi:InChI=1S/C18H21N5O2/c1-22(2)8-3-7-19-17-6-9-23-18(21-17)14(11-20-23)13-4-5-15-16(10-13)25-12-24-15/h4-6,9-11H,3,7-8,12H2,1-2H3,(H,19,21)
定義日:2018-11-19
最終更新日:2020-03-06
公開日:2020-03-11
識別子（ID）:~{N}-[3-(1,3-benzodioxol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-~{N}',~{N}'-dimethyl-propane-1,3-diamine
H72
H72
表記:4-[5-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]benzamide
組成式:C19 H16 N6 O
SMILES:NC(=O)c1ccc(cc1)c2cnn3ccc(NCc4cccnc4)nc23
InChi:InChI=1S/C19H16N6O/c20-18(26)15-5-3-14(4-6-15)16-12-23-25-9-7-17(24-19(16)25)22-11-13-2-1-8-21-10-13/h1-10,12H,11H2,(H2,20,26)(H,22,24)
定義日:2018-11-19
最終更新日:2020-03-06
公開日:2020-03-11
識別子（ID）:4-[5-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]benzamide
LJ8
LJ8
表記:(2~{S})-5-azanyl-2-[[[(3~{S})-3-methyl-5-phenyl-pentyl]-oxidanyl-phosphoryl]methyl]-5-oxidanylidene-pentanoic acid
組成式:C18 H28 N O5 P
SMILES:C[CH](CCc1ccccc1)CC[P](O)(=O)C[CH](CCC(N)=O)C(O)=O
InChi:InChI=1S/C18H28NO5P/c1-14(7-8-15-5-3-2-4-6-15)11-12-25(23,24)13-16(18(21)22)9-10-17(19)20/h2-6,14,16H,7-13H2,1H3,(H2,19,20)(H,21,22)(H,23,24)/t14-,16+/m0/s1
定義日:2019-08-19
最終更新日:2020-03-06
公開日:2020-03-11
識別子（ID）:(2~{S})-5-azanyl-2-[[[(3~{S})-3-methyl-5-phenyl-pentyl]-oxidanyl-phosphoryl]methyl]-5-oxidanylidene-pentanoic acid
LMH
LMH
表記:glucosyl-dolichol phosphate
組成式:C31 H55 O9 P
SMILES:C[CH](CCO[P](O)(=O)O[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
InChi:InChI=1S/C31H55O9P/c1-22(2)11-7-12-23(3)13-8-14-24(4)15-9-16-25(5)17-10-18-26(6)19-20-38-41(36,37)40-31-30(35)29(34)28(33)27(21-32)39-31/h11,13,15,17,26-35H,7-10,12,14,16,18-21H2,1-6H3,(H,36,37)/b23-13+,24-15-,25-17-/t26-,27+,28+,29-,30+,31-/m0/s1
定義日:2019-08-25
最終更新日:2020-03-06
公開日:2020-03-11
識別子（ID）:[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl] [(3~{S},6~{Z},10~{Z},14~{E})-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenyl] hydrogen phosphate
QMG
QMG
表記:3-(6-acetylpyrrolo[1,2-a]pyrimidin-8-yl)-N-cyclopropyl-4-methylbenzamide
組成式:C20 H19 N3 O2
SMILES:C1C(C1)NC(c4ccc(C)c(c2cc(C(C)=O)n3c2nccc3)c4)=O
InChi:InChI=1S/C20H19N3O2/c1-12-4-5-14(20(25)22-15-6-7-15)10-16(12)17-11-18(13(2)24)23-9-3-8-21-19(17)23/h3-5,8-11,15H,6-7H2,1-2H3,(H,22,25)
定義日:2019-11-20
最終更新日:2020-03-06
公開日:2020-03-11
識別子（ID）:3-(6-acetylpyrrolo[1,2-a]pyrimidin-8-yl)-N-cyclopropyl-4-methylbenzamide
OBW
OBW
表記:2-[6-(1-benzothiophen-2-yl)thieno[3,2-d]pyrimidin-4-yl]sulfanylethanoic acid
組成式:C16 H10 N2 O2 S3
SMILES:OC(=O)CSc1ncnc2cc(sc12)c3sc4ccccc4c3
InChi:InChI=1S/C16H10N2O2S3/c19-14(20)7-21-16-15-10(17-8-18-16)6-13(23-15)12-5-9-3-1-2-4-11(9)22-12/h1-6,8H,7H2,(H,19,20)
定義日:2020-02-27
最終更新日:2020-03-06
公開日:2020-03-11
識別子（ID）:2-[6-(1-benzothiophen-2-yl)thieno[3,2-d]pyrimidin-4-yl]sulfanylethanoic acid
OD2
OD2
表記:2-[6-(4-methylsulfanylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylethanoic acid
組成式:C15 H12 N2 O2 S3
SMILES:CSc1ccc(cc1)c2sc3c(SCC(O)=O)ncnc3c2
InChi:InChI=1S/C15H12N2O2S3/c1-20-10-4-2-9(3-5-10)12-6-11-14(22-12)15(17-8-16-11)21-7-13(18)19/h2-6,8H,7H2,1H3,(H,18,19)
定義日:2020-02-27
最終更新日:2020-03-06
公開日:2020-03-11
識別子（ID）:2-[6-(4-methylsulfanylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylethanoic acid
OFW
OFW
表記:(2~{R})-~{N}-[(2-azanyl-2-adamantyl)methyl]-4-[6-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]pyridin-3-yl]sulfonyl-2-methyl-morpholine-2-carboxamide
組成式:C26 H35 N5 O6 S
SMILES:C[C]1(CN(CCO1)[S](=O)(=O)c2ccc(nc2)N3C(=O)CCC3=O)C(=O)NCC4(N)C5CC6CC(C5)CC4C6
InChi:InChI=1S/C26H35N5O6S/c1-25(24(34)29-14-26(27)18-9-16-8-17(11-18)12-19(26)10-16)15-30(6-7-37-25)38(35,36)20-2-3-21(28-13-20)31-22(32)4-5-23(31)33/h2-3,13,16-19H,4-12,14-15,27H2,1H3,(H,29,34)/t16-,17+,18-,19+,25-,26-/m1/s1
定義日:2020-03-03
最終更新日:2020-03-06
公開日:2020-03-11
識別子（ID）:(2~{R})-~{N}-[(2-azanyl-2-adamantyl)methyl]-4-[6-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]pyridin-3-yl]sulfonyl-2-methyl-morpholine-2-carboxamide
OFZ
OFZ
表記:1-(2-adamantylmethyl)-3-ethyl-guanidine
組成式:C14 H25 N3
SMILES:CCNC(=N)NCC1C2CC3CC(C2)CC1C3
InChi:InChI=1S/C14H25N3/c1-2-16-14(15)17-8-13-11-4-9-3-10(6-11)7-12(13)5-9/h9-13H,2-8H2,1H3,(H3,15,16,17)/t9-,10+,11-,12+,13-
定義日:2020-03-03
最終更新日:2020-03-06
公開日:2020-03-11
識別子（ID）:1-(2-adamantylmethyl)-3-ethyl-guanidine
OG2
OG2
表記:1-(1-adamantyl)-3-ethyl-guanidine
組成式:C13 H23 N3
SMILES:CCNC(=N)NC12CC3CC(CC(C3)C1)C2
InChi:InChI=1S/C13H23N3/c1-2-15-12(14)16-13-6-9-3-10(7-13)5-11(4-9)8-13/h9-11H,2-8H2,1H3,(H3,14,15,16)/t9-,10+,11-,13-
定義日:2020-03-03
最終更新日:2020-03-06
公開日:2020-03-11
識別子（ID）:1-(1-adamantyl)-3-ethyl-guanidine
OG5
OG5
表記:(3~{R})-~{N}-[(2-azanyl-2-adamantyl)methyl]-3-[[6-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]pyridin-3-yl]sulfonylamino]-3-phenyl-propanamide
組成式:C29 H35 N5 O5 S
SMILES:NC1(CNC(=O)C[CH](N[S](=O)(=O)c2ccc(nc2)N3C(=O)CCC3=O)c4ccccc4)C5CC6CC(C5)CC1C6
InChi:InChI=1S/C29H35N5O5S/c30-29(21-11-18-10-19(13-21)14-22(29)12-18)17-32-26(35)15-24(20-4-2-1-3-5-20)33-40(38,39)23-6-7-25(31-16-23)34-27(36)8-9-28(34)37/h1-7,16,18-19,21-22,24,33H,8-15,17,30H2,(H,32,35)/t18-,19+,21-,22+,24-,29-/m1/s1
定義日:2020-03-03
最終更新日:2020-03-06
公開日:2020-03-11
識別子（ID）:(3~{R})-~{N}-[(2-azanyl-2-adamantyl)methyl]-3-[[6-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]pyridin-3-yl]sulfonylamino]-3-phenyl-propanamide
OG8
OG8
表記:1-(1-adamantylmethyl)guanidine
組成式:C12 H21 N3
SMILES:NC(=N)NCC12CC3CC(CC(C3)C1)C2
InChi:InChI=1S/C12H21N3/c13-11(14)15-7-12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10H,1-7H2,(H4,13,14,15)/t8-,9+,10-,12-
定義日:2020-03-03
最終更新日:2020-03-06
公開日:2020-03-11
識別子（ID）:1-(1-adamantylmethyl)guanidine
RYA
RYA
表記:(7~{R})-2-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]amino]-5,7-dimethyl-8-prop-2-ynyl-7~{H}-pteridin-6-one
組成式:C17 H15 F2 N5 O2
SMILES:C[CH]1N(CC#C)c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(C)C1=O
InChi:InChI=1S/C17H15F2N5O2/c1-4-5-24-9(2)16(26)23(3)13-8-20-17(22-15(13)24)21-10-6-11(18)14(25)12(19)7-10/h1,6-9,25H,5H2,2-3H3,(H,20,21,22)/t9-/m1/s1
定義日:2020-03-02
最終更新日:2020-03-06
公開日:2020-03-11
識別子（ID）:(7~{R})-2-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]amino]-5,7-dimethyl-8-prop-2-ynyl-7~{H}-pteridin-6-one
RZS
RZS
表記:6-(ethylamino)pyridine-3-carbonitrile
組成式:C8 H9 N3
SMILES:CCNc1ccc(cn1)C#N
InChi:InChI=1S/C8H9N3/c1-2-10-8-4-3-7(5-9)6-11-8/h3-4,6H,2H2,1H3,(H,10,11)
定義日:2020-03-03
最終更新日:2020-03-06
公開日:2020-03-11
識別子（ID）:6-(ethylamino)pyridine-3-carbonitrile
PKS
PKS
表記:2-[(2E,5E,7E,9R,10R,11E)-10-hydroxy-3,7,9,11-tetramethyltrideca-2,5,7,11-tetraen-1-yl]-6-methoxy-3-methylpyridin-4-ol
組成式:C24 H35 N O3
SMILES:CC(C(O)C(C)=[C@H]C)C=C(C=CCC(=[C@H]Cc1nc(cc(O)c1C)OC)C)C
InChi:InChI=1S/C24H35NO3/c1-8-18(4)24(27)19(5)14-17(3)11-9-10-16(2)12-13-21-20(6)22(26)15-23(25-21)28-7/h8-9,11-12,14-15,19,24,27H,10,13H2,1-7H3,(H,25,26)/b11-9+,16-12+,17-14+,18-8+/t19-,24+/m1/s1
定義日:2019-08-15
最終更新日:2020-03-06
公開日:2020-03-11
識別子（ID）:2-[(2E,5E,7E,9R,10R,11E)-10-hydroxy-3,7,9,11-tetramethyltrideca-2,5,7,11-tetraen-1-yl]-6-methoxy-3-methylpyridin-4-ol
MXJ
MXJ
表記:(3S,5R)-5-amino-N~3~-(4-chloro-3-fluorophenyl)-N~1~-propylpiperidine-1,3-dicarboxamide
組成式:C16 H22 Cl F N4 O2
SMILES:CCCNC(=O)N2CC(C(Nc1cc(F)c(Cl)cc1)=O)CC(C2)N
InChi:InChI=1S/C16H22ClFN4O2/c1-2-5-20-16(24)22-8-10(6-11(19)9-22)15(23)21-12-3-4-13(17)14(18)7-12/h3-4,7,10-11H,2,5-6,8-9,19H2,1H3,(H,20,24)(H,21,23)/t10-,11+/m0/s1
定義日:2019-04-24
最終更新日:2020-03-06
公開日:2020-03-11
識別子（ID）:(3S,5R)-5-amino-N~3~-(4-chloro-3-fluorophenyl)-N~1~-propylpiperidine-1,3-dicarboxamide
O5D
O5D
表記:[3-(5-amino-4-methylpyridin-2-yl)-1H-pyrazol-5-yl]{(3R)-3-[(2-chloro-6-methoxyphenyl)methyl]morpholin-4-yl}methanone
組成式:C22 H24 Cl N5 O3
SMILES:c1(nnc(c1)c2cc(c(cn2)N)C)C(N4CCOCC4Cc3c(cccc3OC)Cl)=O
InChi:InChI=1S/C22H24ClN5O3/c1-13-8-18(25-11-17(13)24)19-10-20(27-26-19)22(29)28-6-7-31-12-14(28)9-15-16(23)4-3-5-21(15)30-2/h3-5,8,10-11,14H,6-7,9,12,24H2,1-2H3,(H,26,27)/t14-/m1/s1
定義日:2019-06-11
最終更新日:2020-03-06
公開日:2020-03-11
識別子（ID）:[3-(5-amino-4-methylpyridin-2-yl)-1H-pyrazol-5-yl]{(3R)-3-[(2-chloro-6-methoxyphenyl)methyl]morpholin-4-yl}methanone
O5G
O5G
表記:{(3R)-3-[(2-methoxyphenyl)methyl]morpholin-4-yl}[3-(4-methylpyridin-2-yl)-1H-pyrazol-5-yl]methanone
組成式:C22 H24 N4 O3
SMILES:c3(C(N2CCOCC2Cc1ccccc1OC)=O)cc(nn3)c4cc(ccn4)C
InChi:InChI=1S/C22H24N4O3/c1-15-7-8-23-18(11-15)19-13-20(25-24-19)22(27)26-9-10-29-14-17(26)12-16-5-3-4-6-21(16)28-2/h3-8,11,13,17H,9-10,12,14H2,1-2H3,(H,24,25)/t17-/m1/s1
定義日:2019-06-11
最終更新日:2020-03-06
公開日:2020-03-11
識別子（ID）:{(3R)-3-[(2-methoxyphenyl)methyl]morpholin-4-yl}[3-(4-methylpyridin-2-yl)-1H-pyrazol-5-yl]methanone
O5J
O5J
表記:3-[2-(4-methoxyphenyl)-2-oxoethyl]-5,5-diphenylimidazolidine-2,4-dione
組成式:C24 H20 N2 O4
SMILES:C3(C(c1ccccc1)(c2ccccc2)NC(N3CC(c4ccc(cc4)OC)=O)=O)=O
InChi:InChI=1S/C24H20N2O4/c1-30-20-14-12-17(13-15-20)21(27)16-26-22(28)24(25-23(26)29,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15H,16H2,1H3,(H,25,29)
定義日:2019-06-11
最終更新日:2020-03-06
公開日:2020-03-11
識別子（ID）:3-[2-(4-methoxyphenyl)-2-oxoethyl]-5,5-diphenylimidazolidine-2,4-dione
O5M
O5M
表記:{(3R)-3-[(2-fluorophenyl)methyl]morpholin-4-yl}[3-(4-methylpyridin-2-yl)-1H-pyrazol-5-yl]methanone
組成式:C21 H21 F N4 O2
SMILES:c3(C(N2CCOCC2Cc1c(cccc1)F)=O)cc(nn3)c4cc(ccn4)C
InChi:InChI=1S/C21H21FN4O2/c1-14-6-7-23-18(10-14)19-12-20(25-24-19)21(27)26-8-9-28-13-16(26)11-15-4-2-3-5-17(15)22/h2-7,10,12,16H,8-9,11,13H2,1H3,(H,24,25)/t16-/m1/s1
定義日:2019-06-11
最終更新日:2020-03-06
公開日:2020-03-11
識別子（ID）:{(3R)-3-[(2-fluorophenyl)methyl]morpholin-4-yl}[3-(4-methylpyridin-2-yl)-1H-pyrazol-5-yl]methanone
O5P
O5P
表記:[(3R)-3-benzylmorpholin-4-yl][5-(4-methylpyridin-2-yl)-1H-pyrazol-3-yl]methanone
組成式:C21 H22 N4 O2
SMILES:c4(cc(c3cc(C(N2CCOCC2Cc1ccccc1)=O)nn3)ncc4)C
InChi:InChI=1S/C21H22N4O2/c1-15-7-8-22-18(11-15)19-13-20(24-23-19)21(26)25-9-10-27-14-17(25)12-16-5-3-2-4-6-16/h2-8,11,13,17H,9-10,12,14H2,1H3,(H,23,24)/t17-/m1/s1
定義日:2019-06-11
最終更新日:2020-03-06
公開日:2020-03-11
識別子（ID）:[(3R)-3-benzylmorpholin-4-yl][5-(4-methylpyridin-2-yl)-1H-pyrazol-3-yl]methanone
YZM
YZM
表記:N-carbamoylbenzamide
組成式:C8 H8 N2 O2
SMILES:O=C(NC(=O)N)c1ccccc1
InChi:InChI=1S/C8H8N2O2/c9-8(12)10-7(11)6-4-2-1-3-5-6/h1-5H,(H3,9,10,11,12)
定義日:2012-12-18
最終更新日:2020-02-28
公開日:2020-03-04
識別子（ID）:N-carbamoylbenzamide
J95
J95
表記:~{N}-butyl-4-chloranyl-2-(cyclohexylamino)-5-sulfamoyl-benzamide
組成式:C17 H26 Cl N3 O3 S
SMILES:CCCCNC(=O)c1cc(c(Cl)cc1NC2CCCCC2)[S](N)(=O)=O
InChi:InChI=1S/C17H26ClN3O3S/c1-2-3-9-20-17(22)13-10-16(25(19,23)24)14(18)11-15(13)21-12-7-5-4-6-8-12/h10-12,21H,2-9H2,1H3,(H,20,22)(H2,19,23,24)
定義日:2019-02-12
最終更新日:2020-02-28
公開日:2020-03-04
識別子（ID）:~{N}-butyl-4-chloranyl-2-(cyclohexylamino)-5-sulfamoyl-benzamide
J9Q
J9Q
表記:2-(1,3-oxazol-5-yl)aniline
組成式:C9 H8 N2 O
SMILES:Nc1ccccc1c2ocnc2
InChi:InChI=1S/C9H8N2O/c10-8-4-2-1-3-7(8)9-5-11-6-12-9/h1-6H,10H2
定義日:2019-02-12
最終更新日:2020-02-28
公開日:2020-03-04
識別子（ID）:2-(1,3-oxazol-5-yl)aniline

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