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HWQ
HWQ
表記:3-[methyl-[2-[methyl(piperidin-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]propanenitrile
組成式:C16 H22 N6 S
SMILES:CN(CCC#N)c1nc(nc2ccsc12)N(C)C3CCNCC3
InChi:InChI=1S/C16H22N6S/c1-21(10-3-7-17)15-14-13(6-11-23-14)19-16(20-15)22(2)12-4-8-18-9-5-12/h6,11-12,18H,3-5,8-10H2,1-2H3
定義日:2019-01-02
最終更新日:2020-05-01
公開日:2020-05-06
識別子（ID）:3-[methyl-[2-[methyl(piperidin-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]propanenitrile
HWT
HWT
表記:3-[[2-[3-(dimethylamino)propyl-methyl-amino]thieno[3,2-d]pyrimidin-4-yl]-methyl-amino]propanenitrile
組成式:C16 H24 N6 S
SMILES:CN(C)CCCN(C)c1nc2ccsc2c(n1)N(C)CCC#N
InChi:InChI=1S/C16H24N6S/c1-20(2)9-6-11-22(4)16-18-13-7-12-23-14(13)15(19-16)21(3)10-5-8-17/h7,12H,5-6,9-11H2,1-4H3
定義日:2019-01-02
最終更新日:2020-05-01
公開日:2020-05-06
識別子（ID）:3-[[2-[3-(dimethylamino)propyl-methyl-amino]thieno[3,2-d]pyrimidin-4-yl]-methyl-amino]propanenitrile
HWW
HWW
表記:3-[[6-~{tert}-butyl-2-[3-(dimethylamino)propyl-methyl-amino]thieno[3,2-d]pyrimidin-4-yl]-methyl-amino]propanenitrile
組成式:C20 H32 N6 S
SMILES:CN(C)CCCN(C)c1nc2cc(sc2c(n1)N(C)CCC#N)C(C)(C)C
InChi:InChI=1S/C20H32N6S/c1-20(2,3)16-14-15-17(27-16)18(25(6)12-8-10-21)23-19(22-15)26(7)13-9-11-24(4)5/h14H,8-9,11-13H2,1-7H3
定義日:2019-01-02
最終更新日:2020-05-01
公開日:2020-05-06
識別子（ID）:3-[[6-~{tert}-butyl-2-[3-(dimethylamino)propyl-methyl-amino]thieno[3,2-d]pyrimidin-4-yl]-methyl-amino]propanenitrile
HWZ
HWZ
表記:3-[methyl-[2-[methyl-(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]amino]propanenitrile
組成式:C19 H26 N6
SMILES:CN1CCC(CC1)N(C)c2nc3ccccc3c(n2)N(C)CCC#N
InChi:InChI=1S/C19H26N6/c1-23-13-9-15(10-14-23)25(3)19-21-17-8-5-4-7-16(17)18(22-19)24(2)12-6-11-20/h4-5,7-8,15H,6,9-10,12-14H2,1-3H3
定義日:2019-01-02
最終更新日:2020-05-01
公開日:2020-05-06
識別子（ID）:3-[methyl-[2-[methyl-(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]amino]propanenitrile
HXE
HXE
表記:3-[[2-[(1-ethylpiperidin-4-yl)-methyl-amino]thieno[3,2-d]pyrimidin-4-yl]-methyl-amino]propanenitrile
組成式:C18 H26 N6 S
SMILES:CCN1CCC(CC1)N(C)c2nc3ccsc3c(n2)N(C)CCC#N
InChi:InChI=1S/C18H26N6S/c1-4-24-11-6-14(7-12-24)23(3)18-20-15-8-13-25-16(15)17(21-18)22(2)10-5-9-19/h8,13-14H,4-7,10-12H2,1-3H3
定義日:2019-01-02
最終更新日:2020-05-01
公開日:2020-05-06
識別子（ID）:3-[[2-[(1-ethylpiperidin-4-yl)-methyl-amino]thieno[3,2-d]pyrimidin-4-yl]-methyl-amino]propanenitrile
HXN
HXN
表記:3-[[6-bromanyl-2-[3-(dimethylamino)propyl-methyl-amino]quinazolin-4-yl]-methyl-amino]propanenitrile
組成式:C18 H25 Br N6
SMILES:CN(C)CCCN(C)c1nc2ccc(Br)cc2c(n1)N(C)CCC#N
InChi:InChI=1S/C18H25BrN6/c1-23(2)10-6-12-25(4)18-21-16-8-7-14(19)13-15(16)17(22-18)24(3)11-5-9-20/h7-8,13H,5-6,10-12H2,1-4H3
定義日:2019-01-02
最終更新日:2020-05-01
公開日:2020-05-06
識別子（ID）:3-[[6-bromanyl-2-[3-(dimethylamino)propyl-methyl-amino]quinazolin-4-yl]-methyl-amino]propanenitrile
HXQ
HXQ
表記:4-[ethyl(methyl)amino]-2-[methyl-(1-methylpiperidin-4-yl)amino]-~{N}-(1,3,5-trimethylpyrazol-4-yl)quinazoline-6-sulfonamide
組成式:C24 H36 N8 O2 S
SMILES:CCN(C)c1nc(nc2ccc(cc12)[S](=O)(=O)Nc3c(C)nn(C)c3C)N(C)C4CCN(C)CC4
InChi:InChI=1S/C24H36N8O2S/c1-8-30(5)23-20-15-19(35(33,34)28-22-16(2)27-32(7)17(22)3)9-10-21(20)25-24(26-23)31(6)18-11-13-29(4)14-12-18/h9-10,15,18,28H,8,11-14H2,1-7H3
定義日:2019-01-02
最終更新日:2020-05-01
公開日:2020-05-06
識別子（ID）:4-[ethyl(methyl)amino]-2-[methyl-(1-methylpiperidin-4-yl)amino]-~{N}-(1,3,5-trimethylpyrazol-4-yl)quinazoline-6-sulfonamide
HXW
HXW
表記:2-[(2~{S})-1-[2-[methyl-(1-methylpiperidin-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]-2,3-dihydropyrrol-2-yl]ethanenitrile
組成式:C19 H24 N6 S
SMILES:CN1CCC(CC1)N(C)c2nc3ccsc3c(n2)N4C=CC[CH]4CC#N
InChi:InChI=1S/C19H24N6S/c1-23-11-6-14(7-12-23)24(2)19-21-16-8-13-26-17(16)18(22-19)25-10-3-4-15(25)5-9-20/h3,8,10,13-15H,4-7,11-12H2,1-2H3/t15-/m0/s1
定義日:2019-01-02
最終更新日:2020-05-01
公開日:2020-05-06
識別子（ID）:2-[(2~{S})-1-[2-[methyl-(1-methylpiperidin-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]-2,3-dihydropyrrol-2-yl]ethanenitrile
HZ5
HZ5
表記:~{N}-(1,3,5-trimethylpyrazol-4-yl)methanesulfonamide
組成式:C7 H13 N3 O2 S
SMILES:Cn1nc(C)c(N[S](C)(=O)=O)c1C
InChi:InChI=1S/C7H13N3O2S/c1-5-7(9-13(4,11)12)6(2)10(3)8-5/h9H,1-4H3
定義日:2019-01-04
最終更新日:2020-05-01
公開日:2020-05-06
識別子（ID）:~{N}-(1,3,5-trimethylpyrazol-4-yl)methanesulfonamide
HZ8
HZ8
表記:~{N}4-ethyl-~{N}2,~{N}4-dimethyl-~{N}2-(1-methylpiperidin-4-yl)quinazoline-2,4-diamine
組成式:C18 H27 N5
SMILES:CCN(C)c1nc(nc2ccccc12)N(C)C3CCN(C)CC3
InChi:InChI=1S/C18H27N5/c1-5-22(3)17-15-8-6-7-9-16(15)19-18(20-17)23(4)14-10-12-21(2)13-11-14/h6-9,14H,5,10-13H2,1-4H3
定義日:2019-01-04
最終更新日:2020-05-01
公開日:2020-05-06
識別子（ID）:~{N}4-ethyl-~{N}2,~{N}4-dimethyl-~{N}2-(1-methylpiperidin-4-yl)quinazoline-2,4-diamine
QR1
QR1
表記:{3-[(3aR,4S,5S,6aR)-5-azaniumyl-5-carboxyoctahydrocyclopenta[c]pyrrol-2-ium-4-yl]propyl}(trihydroxy)borate(1-)
組成式:C11 H24 B N2 O5
SMILES:O=C(O)C2(CC1C[NH2+]CC1C2CCC[B-](O)(O)O)[NH3+]
InChi:InChI=1S/C11H22BN2O5/c13-11(10(15)16)4-7-5-14-6-8(7)9(11)2-1-3-12(17,18)19/h7-9,14,17-19H,1-6,13H2,(H,15,16)/q-1/p+2/t7-,8+,9-,11-/m0/s1
定義日:2019-12-10
最終更新日:2020-05-01
公開日:2020-05-06
識別子（ID）:{3-[(3aR,4S,5S,6aR)-5-azaniumyl-5-carboxyoctahydrocyclopenta[c]pyrrol-2-ium-4-yl]propyl}(trihydroxy)borate(1-)
QR4
QR4
表記:{3-[(3aR,4R,5S,6aR)-4-azaniumyl-4-carboxyoctahydrocyclopenta[b]pyrrol-1-ium-5-yl]propyl}(trihydroxy)borate(1-)
組成式:C11 H24 B N2 O5
SMILES:O=C(C1(C2C(CC1CCC[B-](O)(O)O)[NH2+]CC2)[NH3+])O
InChi:InChI=1S/C11H22BN2O5/c13-11(10(15)16)7(2-1-4-12(17,18)19)6-9-8(11)3-5-14-9/h7-9,14,17-19H,1-6,13H2,(H,15,16)/q-1/p+2/t7-,8+,9+,11+/m0/s1
定義日:2019-12-10
最終更新日:2020-05-01
公開日:2020-05-06
識別子（ID）:{3-[(3aR,4R,5S,6aR)-4-azaniumyl-4-carboxyoctahydrocyclopenta[b]pyrrol-1-ium-5-yl]propyl}(trihydroxy)borate(1-)
QRA
QRA
表記:3-[(5~{S},7~{S},8~{S})-8-azanyl-8-carboxy-1-azaspiro[4.4]nonan-7-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide
組成式:C12 H24 B N2 O5
SMILES:N1CCCC12CC(C(C(O)=O)(C2)N)CCC[B-](O)(O)O
InChi:InChI=1S/C12H24BN2O5/c14-12(10(16)17)8-11(4-2-6-15-11)7-9(12)3-1-5-13(18,19)20/h9,15,18-20H,1-8,14H2,(H,16,17)/q-1/t9-,11-,12-/m0/s1
定義日:2019-12-11
最終更新日:2020-05-01
公開日:2020-05-06
識別子（ID）:{3-[(5S,7S,8S)-8-amino-8-carboxy-1-azaspiro[4.4]nonan-7-yl]propyl}(trihydroxy)borate(1-)
QRJ
QRJ
表記:{3-[(5R,7S,8S)-8-azaniumyl-8-carboxy-2-azaspiro[4.4]nonan-2-ium-7-yl]propyl}(trihydroxy)borate(1-)
組成式:C12 H26 B N2 O5
SMILES:OC(C2(CC1(C[NH2+]CC1)CC2CCC[B-](O)(O)O)[NH3+])=O
InChi:InChI=1S/C12H24BN2O5/c14-12(10(16)17)7-11(3-5-15-8-11)6-9(12)2-1-4-13(18,19)20/h9,15,18-20H,1-8,14H2,(H,16,17)/q-1/p+2/t9-,11-,12-/m0/s1
定義日:2019-12-11
最終更新日:2020-05-01
公開日:2020-05-06
識別子（ID）:{3-[(5R,7S,8S)-8-azaniumyl-8-carboxy-2-azaspiro[4.4]nonan-2-ium-7-yl]propyl}(trihydroxy)borate(1-)
QT4
QT4
表記:~{N}-[[2,2-bis(fluoranyl)-10,12-dimethyl-1,3-diaza-2$l^{4}-boratricyclo[7.3.0.0^{3,7}]dodeca-4,6,9,11-tetraen-4-yl]methyl]ethanamide
組成式:C14 H17 B F2 N3 O
SMILES:CC(=O)NCc1ccc2Cc3n(c(C)cc3C)[B](F)(F)n12
InChi:InChI=1S/C14H17BF2N3O/c1-9-6-10(2)19-14(9)7-12-4-5-13(8-18-11(3)21)20(12)15(19,16)17/h4-6H,7-8H2,1-3H3,(H,18,21)
定義日:2019-12-17
最終更新日:2020-05-01
公開日:2020-05-06
識別子（ID）:~{N}-[[2,2-bis(fluoranyl)-10,12-dimethyl-1,3-diaza-2$l^{4}-boratricyclo[7.3.0.0^{3,7}]dodeca-4,6,9,11-tetraen-4-yl]methyl]ethanamide
QVY
QVY
表記:1,5-anhydro-2,3-dideoxy-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-D-threo-pentitol
組成式:C15 H16 N2 O2
SMILES:c23C(C1C(COCC1)O)n4c(c2cccc3)cnc4
InChi:InChI=1S/C15H16N2O2/c18-14-8-19-6-5-12(14)15-11-4-2-1-3-10(11)13-7-16-9-17(13)15/h1-4,7,9,12,14-15,18H,5-6,8H2/t12-,14-,15-/m1/s1
定義日:2020-01-02
最終更新日:2020-05-01
公開日:2020-05-06
識別子（ID）:1,5-anhydro-2,3-dideoxy-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-D-threo-pentitol
QX4
QX4
表記:4-hydroxy-6-methyl-2H-1-benzopyran-2-one
組成式:C10 H8 O3
SMILES:C=2C(=O)Oc1ccc(C)cc1C=2O
InChi:InChI=1S/C10H8O3/c1-6-2-3-9-7(4-6)8(11)5-10(12)13-9/h2-5,11H,1H3
定義日:2020-01-10
最終更新日:2020-05-01
公開日:2020-05-06
識別子（ID）:4-hydroxy-6-methyl-2H-1-benzopyran-2-one
QYV
QYV
表記:4-[2-(2,4-difluorophenoxy)-5-(methylsulfonyl)phenyl]-N-ethyl-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
組成式:C24 H21 F2 N3 O5 S
SMILES:c1cc(c(cc1S(C)(=O)=O)C3=CN(C)C(c2c3cc(C(=O)NCC)n2)=O)Oc4c(cc(cc4)F)F
InChi:InChI=1S/C24H21F2N3O5S/c1-4-27-23(30)19-11-16-17(12-29(2)24(31)22(16)28-19)15-10-14(35(3,32)33)6-8-20(15)34-21-7-5-13(25)9-18(21)26/h5-12,28H,4H2,1-3H3,(H,27,30)
定義日:2020-01-15
最終更新日:2020-05-01
公開日:2020-05-06
識別子（ID）:4-[2-(2,4-difluorophenoxy)-5-(methylsulfonyl)phenyl]-N-ethyl-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
QYY
QYY
表記:4-[2-(2,6-dimethylphenoxy)-5-(ethylsulfonyl)phenyl]-N-ethyl-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
組成式:C27 H29 N3 O5 S
SMILES:c1c(c(cc(c1)S(CC)(=O)=O)C3=CN(C(c2nc(cc23)C(NCC)=O)=O)C)Oc4c(C)cccc4C
InChi:InChI=1S/C27H29N3O5S/c1-6-28-26(31)22-14-20-21(15-30(5)27(32)24(20)29-22)19-13-18(36(33,34)7-2)11-12-23(19)35-25-16(3)9-8-10-17(25)4/h8-15,29H,6-7H2,1-5H3,(H,28,31)
定義日:2020-01-15
最終更新日:2020-05-01
公開日:2020-05-06
識別子（ID）:4-[2-(2,6-dimethylphenoxy)-5-(ethylsulfonyl)phenyl]-N-ethyl-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
R2Y
R2Y
表記:N-cyclohexyl-D-leucyl-N-[(1-aminoisoquinolin-6-yl)methyl]-4,4-difluoro-L-prolinamide
組成式:C27 H37 F2 N5 O2
SMILES:c1cnc(c2ccc(cc12)CNC(=O)C3CC(CN3C(=O)C(NC4CCCCC4)CC(C)C)(F)F)N
InChi:InChI=1S/C27H37F2N5O2/c1-17(2)12-22(33-20-6-4-3-5-7-20)26(36)34-16-27(28,29)14-23(34)25(35)32-15-18-8-9-21-19(13-18)10-11-31-24(21)30/h8-11,13,17,20,22-23,33H,3-7,12,14-16H2,1-2H3,(H2,30,31)(H,32,35)/t22-,23+/m1/s1
定義日:2020-01-28
最終更新日:2020-05-01
公開日:2020-05-06
識別子（ID）:N-cyclohexyl-D-leucyl-N-[(1-aminoisoquinolin-6-yl)methyl]-4,4-difluoro-L-prolinamide
R3A
R3A
表記:1-carbamimidamido-4-chloro-N-[(2R)-3-methyl-1-(morpholin-4-yl)-1-oxobutan-2-yl]isoquinoline-7-sulfonamide
組成式:C19 H25 Cl N6 O4 S
SMILES:C(=O)(C(NS(c1ccc2c(cnc(NC(=N)N)c2c1)Cl)(=O)=O)C(C)C)N3CCOCC3
InChi:InChI=1S/C19H25ClN6O4S/c1-11(2)16(18(27)26-5-7-30-8-6-26)25-31(28,29)12-3-4-13-14(9-12)17(24-19(21)22)23-10-15(13)20/h3-4,9-11,16,25H,5-8H2,1-2H3,(H4,21,22,23,24)/t16-/m1/s1
定義日:2020-01-28
最終更新日:2020-05-01
公開日:2020-05-06
識別子（ID）:1-carbamimidamido-4-chloro-N-[(2R)-3-methyl-1-(morpholin-4-yl)-1-oxobutan-2-yl]isoquinoline-7-sulfonamide
O8Y
O8Y
表記:hexanal
組成式:C6 H12 O
SMILES:C(CC=O)CCC
InChi:InChI=1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3
定義日:2019-06-18
最終更新日:2020-05-01
公開日:2020-05-06
識別子（ID）:hexanal
OAJ
OAJ
表記:(3R)-4-{[4-(4-cyano-3-methylphenoxy)phenyl]acetyl}morpholine-3-carboxylic acid
組成式:C21 H20 N2 O5
SMILES:OC(C1COCCN1C(Cc2ccc(cc2)Oc3cc(C)c(cc3)C#N)=O)=O
InChi:InChI=1S/C21H20N2O5/c1-14-10-18(7-4-16(14)12-22)28-17-5-2-15(3-6-17)11-20(24)23-8-9-27-13-19(23)21(25)26/h2-7,10,19H,8-9,11,13H2,1H3,(H,25,26)/t19-/m1/s1
定義日:2019-06-19
最終更新日:2020-05-01
公開日:2020-05-06
識別子（ID）:(3R)-4-{[4-(4-cyano-3-methylphenoxy)phenyl]acetyl}morpholine-3-carboxylic acid
OAV
OAV
表記:2-[4-(4-cyano-3-methylphenoxy)phenyl]-N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide
組成式:C23 H24 N4 O2
SMILES:c3(cc(Oc2ccc(CC(N(CC)CCn1cccn1)=O)cc2)ccc3C#N)C
InChi:InChI=1S/C23H24N4O2/c1-3-26(13-14-27-12-4-11-25-27)23(28)16-19-5-8-21(9-6-19)29-22-10-7-20(17-24)18(2)15-22/h4-12,15H,3,13-14,16H2,1-2H3
定義日:2019-06-19
最終更新日:2020-05-01
公開日:2020-05-06
識別子（ID）:2-[4-(4-cyano-3-methylphenoxy)phenyl]-N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide
OJH
OJH
表記:~{N}-[4-bromanyl-3-[(3~{S})-3-methylpyrrolidin-1-yl]sulfonyl-phenyl]-2-[(4~{R})-4-cyclopropyl-4-methyl-2,5-bis(oxidanylidene)imidazolidin-1-yl]ethanamide
組成式:C20 H25 Br N4 O5 S
SMILES:C[CH]1CCN(C1)[S](=O)(=O)c2cc(NC(=O)CN3C(=O)N[C](C)(C4CC4)C3=O)ccc2Br
InChi:InChI=1S/C20H25BrN4O5S/c1-12-7-8-24(10-12)31(29,30)16-9-14(5-6-15(16)21)22-17(26)11-25-18(27)20(2,13-3-4-13)23-19(25)28/h5-6,9,12-13H,3-4,7-8,10-11H2,1-2H3,(H,22,26)(H,23,28)/t12-,20+/m0/s1
定義日:2020-03-16
最終更新日:2020-05-01
公開日:2020-05-06
識別子（ID）:~{N}-[4-bromanyl-3-[(3~{S})-3-methylpyrrolidin-1-yl]sulfonyl-phenyl]-2-[(4~{R})-4-cyclopropyl-4-methyl-2,5-bis(oxidanylidene)imidazolidin-1-yl]ethanamide

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件を2024-07-17に公開中

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