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8XT
8XT
表記:~{N}-ethyl-4-[(3~{S})-3-methylmorpholin-4-yl]-1~{H}-pyrrolo[2,3-b]pyridine-2-carboxamide
組成式:C15 H20 N4 O2
SMILES:CCNC(=O)c1[nH]c2nccc(N3CCOC[CH]3C)c2c1
InChi:InChI=1S/C15H20N4O2/c1-3-16-15(20)12-8-11-13(4-5-17-14(11)18-12)19-6-7-21-9-10(19)2/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,16,20)(H,17,18)/t10-/m0/s1
定義日:2017-03-22
最終更新日:2017-07-14
公開日:2017-07-19
識別子（ID）:~{N}-ethyl-4-[(3~{S})-3-methylmorpholin-4-yl]-1~{H}-pyrrolo[2,3-b]pyridine-2-carboxamide
NV1
NV1
表記:2-azanyl-~{N}-(2,6-dimethylphenyl)-~{N}-propan-2-yl-ethanamide
組成式:C13 H20 N2 O
SMILES:CC(C)N(C(=O)CN)c1c(C)cccc1C
InChi:InChI=1S/C13H20N2O/c1-9(2)15(12(16)8-14)13-10(3)6-5-7-11(13)4/h5-7,9H,8,14H2,1-4H3
定義日:2017-02-15
最終更新日:2017-07-14
公開日:2017-07-19
識別子（ID）:2-azanyl-~{N}-(2,6-dimethylphenyl)-~{N}-propan-2-yl-ethanamide
6S3
6S3
表記:4-chloranyl-1-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridine-6-carboxamide
組成式:C20 H22 Cl N5 O
SMILES:CN1CCN(CC1)c2ccc(cc2)c3cc4c(Cl)cc(nc4n3C)C(N)=O
InChi:InChI=1S/C20H22ClN5O/c1-24-7-9-26(10-8-24)14-5-3-13(4-6-14)18-11-15-16(21)12-17(19(22)27)23-20(15)25(18)2/h3-6,11-12H,7-10H2,1-2H3,(H2,22,27)
定義日:2016-06-09
最終更新日:2017-07-14
公開日:2017-07-19
識別子（ID）:4-chloranyl-1-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridine-6-carboxamide
PJL
PJL
表記:(3~{E})-3-[(~{E})-3-oxidanylprop-2-enoyl]iminopropanoic acid
組成式:C6 H7 N O4
SMILES:OC=CC(=O)N=CCC(O)=O
InChi:InChI=1S/C6H7NO4/c8-4-2-5(9)7-3-1-6(10)11/h2-4,8H,1H2,(H,10,11)/b4-2+,7-3+
定義日:2017-05-30
最終更新日:2017-07-14
公開日:2017-07-19
識別子（ID）:(3~{E})-3-[(~{E})-3-oxidanylprop-2-enoyl]iminopropanoic acid
7GE
7GE
表記:pentakis(chloranyl)-(1~{H}-indazol-2-ium-2-yl)ruthenium(1-)
組成式:C7 H6 Cl5 N2 Ru
SMILES:Cl[Ru-](Cl)(Cl)(Cl)(Cl)[n+]1[nH]c2ccccc2c1
InChi:InChI=1S/C7H6N2.5ClH.Ru/c1-2-4-7-6(3-1)5-8-9-7
定義日:2016-10-12
最終更新日:2017-07-14
公開日:2017-07-19
識別子（ID）:pentakis(chloranyl)-(1~{H}-indazol-2-ium-2-yl)ruthenium(1-)
Q9T
Q9T
表記:2,4-bis(bromanyl)-6-[3-(trifluoromethyl)-1,2-oxazol-5-yl]phenol
組成式:C10 H4 Br2 F3 N O2
SMILES:Oc1c(Br)cc(Br)cc1c2onc(c2)C(F)(F)F
InChi:InChI=1S/C10H4Br2F3NO2/c11-4-1-5(9(17)6(12)2-4)7-3-8(16-18-7)10(13,14)15/h1-3,17H
定義日:2016-12-25
最終更新日:2017-07-14
公開日:2017-07-19
識別子（ID）:2,4-bis(bromanyl)-6-[3-(trifluoromethyl)-1,2-oxazol-5-yl]phenol
8LP
8LP
表記:6-benzyl-3-[3-(benzyloxy)phenyl]-4,6-dihydropyrido[4,3-d]pyrimidine-2,7(1H,3H)-dione
組成式:C27 H23 N3 O3
SMILES:N5C=2C(=CN(Cc1ccccc1)C(C=2)=O)CN(c3cccc(c3)OCc4ccccc4)C5=O
InChi:InChI=1S/C27H23N3O3/c31-26-15-25-22(17-29(26)16-20-8-3-1-4-9-20)18-30(27(32)28-25)23-12-7-13-24(14-23)33-19-21-10-5-2-6-11-21/h1-15,17H,16,18-19H2,(H,28,32)
定義日:2017-02-15
最終更新日:2017-07-14
公開日:2017-07-19
識別子（ID）:6-benzyl-3-[3-(benzyloxy)phenyl]-4,6-dihydropyrido[4,3-d]pyrimidine-2,7(1H,3H)-dione
8LS
8LS
表記:6-benzyl-3-[(2R)-2-(3-fluoropyridin-2-yl)-6-methyl-3,4-dihydro-2H-1-benzopyran-7-yl]-4,6-dihydropyrido[4,3-d]pyrimidine-2,7(3H,8H)-dione
組成式:C29 H25 F N4 O3
SMILES:c51CCC(Oc1cc(N4CC3=CN(Cc2ccccc2)C(CC3=NC4=O)=O)c(C)c5)c6c(cccn6)F
InChi:InChI=1S/C29H25FN4O3/c1-18-12-20-9-10-25(28-22(30)8-5-11-31-28)37-26(20)14-24(18)34-17-21-16-33(15-19-6-3-2-4-7-19)27(35)13-23(21)32-29(34)36/h2-8,11-12,14,16,25H,9-10,13,15,17H2,1H3/t25-/m1/s1
定義日:2017-02-15
最終更新日:2017-07-14
公開日:2017-07-19
識別子（ID）:6-benzyl-3-[(2R)-2-(3-fluoropyridin-2-yl)-6-methyl-3,4-dihydro-2H-1-benzopyran-7-yl]-4,6-dihydropyrido[4,3-d]pyrimidine-2,7(3H,8H)-dione
8LV
8LV
表記:3-(5-{[(2R)-5-amino-2-cyclohexyl-7-oxo-2,3-dihydro-7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl]methyl}furan-2-yl)benzoic acid
組成式:C23 H24 N4 O4 S
SMILES:c1(C(O)=O)cccc(c1)c5oc(CC=3C(N=C4SC(C2CCCCC2)NN4C=3N)=O)cc5
InChi:InChI=1S/C23H24N4O4S/c24-19-17(12-16-9-10-18(31-16)14-7-4-8-15(11-14)22(29)30)20(28)25-23-27(19)26-21(32-23)13-5-2-1-3-6-13/h4,7-11,13,21,26H,1-3,5-6,12,24H2,(H,29,30)/t21-/m1/s1
定義日:2017-02-15
最終更新日:2017-07-14
公開日:2017-07-19
識別子（ID）:3-(5-{[(2R)-5-amino-2-cyclohexyl-7-oxo-2,3-dihydro-7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl]methyl}furan-2-yl)benzoic acid
DCZ
DCZ
表記:2'-DEOXYCYTIDINE
組成式:C9 H13 N3 O4
SMILES:O=C1N=C(N)C=CN1C2OC(C(O)C2)CO
InChi:InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1
定義日:2001-05-30
最終更新日:2017-07-13
識別子（ID）:2'-deoxycytidine
Y8I
Y8I
表記:2,4-bis(bromanyl)phenol
組成式:C6 H4 Br2 O
SMILES:Oc1ccc(Br)cc1Br
InChi:InChI=1S/C6H4Br2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H
定義日:2016-10-31
最終更新日:2017-07-07
公開日:2017-07-12
識別子（ID）:2,4-bis(bromanyl)phenol
ZTN
ZTN
表記:2,3-bis(fluoranyl)phenol
組成式:C6 H4 F2 O
SMILES:Oc1cccc(F)c1F
InChi:InChI=1S/C6H4F2O/c7-4-2-1-3-5(9)6(4)8/h1-3,9H
定義日:2016-10-31
最終更新日:2017-07-07
公開日:2017-07-12
識別子（ID）:2,3-bis(fluoranyl)phenol
G45
G45
表記:5-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-cyano-phenyl]-~{N},~{N}-dimethyl-thiophene-2-sulfonamide
組成式:C24 H24 N6 O3 S2
SMILES:CC(C)[C]1(c2cc(cc(c2)c3sc(cc3)[S](=O)(=O)N(C)C)C#N)C(=C(N)Oc4n[nH]c(C)c14)C#N
InChi:InChI=1S/C24H24N6O3S2/c1-13(2)24(18(12-26)22(27)33-23-21(24)14(3)28-29-23)17-9-15(11-25)8-16(10-17)19-6-7-20(34-19)35(31,32)30(4)5/h6-10,13H,27H2,1-5H3,(H,28,29)/t24-/m0/s1
定義日:2016-09-14
最終更新日:2017-07-07
公開日:2017-07-12
識別子（ID）:5-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-cyano-phenyl]-~{N},~{N}-dimethyl-thiophene-2-sulfonamide
G57
G57
表記:2-[3-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-(trifluoromethyl)phenyl]phenyl]ethanoic acid
組成式:C26 H23 F3 N4 O3
SMILES:CC(C)[C]1(c2cc(cc(c2)C(F)(F)F)c3cccc(CC(O)=O)c3)C(=C(N)Oc4n[nH]c(C)c14)C#N
InChi:InChI=1S/C26H23F3N4O3/c1-13(2)25(20(12-30)23(31)36-24-22(25)14(3)32-33-24)18-9-17(10-19(11-18)26(27,28)29)16-6-4-5-15(7-16)8-21(34)35/h4-7,9-11,13H,8,31H2,1-3H3,(H,32,33)(H,34,35)/t25-/m0/s1
定義日:2016-09-14
最終更新日:2017-07-07
公開日:2017-07-12
識別子（ID）:2-[3-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-(trifluoromethyl)phenyl]phenyl]ethanoic acid
G6F
G6F
表記:3-[3-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-fluoranyl-phenyl]phenyl]propanoic acid
組成式:C26 H25 F N4 O3
SMILES:CC(C)[C]1(c2cc(F)cc(c2)c3cccc(CCC(O)=O)c3)C(=C(N)Oc4n[nH]c(C)c14)C#N
InChi:InChI=1S/C26H25FN4O3/c1-14(2)26(21(13-28)24(29)34-25-23(26)15(3)30-31-25)19-10-18(11-20(27)12-19)17-6-4-5-16(9-17)7-8-22(32)33/h4-6,9-12,14H,7-8,29H2,1-3H3,(H,30,31)(H,32,33)/t26-/m0/s1
定義日:2016-09-14
最終更新日:2017-07-07
公開日:2017-07-12
識別子（ID）:3-[3-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-fluoranyl-phenyl]phenyl]propanoic acid
9LW
9LW
表記:1-[5-[4-(ethoxyiminomethyl)phenoxy]-3-methyl-pentyl]-3-pyridin-4-yl-imidazol-2-one
組成式:C23 H28 N4 O3
SMILES:CCON=Cc1ccc(OCC[CH](C)CCN2C=CN(C2=O)c3ccncc3)cc1
InChi:InChI=1S/C23H28N4O3/c1-3-30-25-18-20-4-6-22(7-5-20)29-17-11-19(2)10-14-26-15-16-27(23(26)28)21-8-12-24-13-9-21/h4-9,12-13,15-16,18-19H,3,10-11,14,17H2,1-2H3/b25-18-
定義日:2017-06-02
最終更新日:2017-07-07
公開日:2017-07-12
識別子（ID）:1-[5-[4-(ethoxyiminomethyl)phenoxy]-3-methyl-pentyl]-3-pyridin-4-yl-imidazol-2-one
9YM
9YM
表記:[4-({[(1R,2S,3S,4R,5S)-5-amino-2,3,4-trihydroxycyclohexyl]amino}methyl)-5-hydroxy-6-methylpyridin-3-yl]methyl dihydrogen phosphate
組成式:C14 H24 N3 O8 P
SMILES:OP(O)(=O)OCc1cnc(c(c1CNC2C(C(C(O)C(N)C2)O)O)O)C
InChi:InChI=1S/C14H24N3O8P/c1-6-11(18)8(7(3-16-6)5-25-26(22,23)24)4-17-10-2-9(15)12(19)14(21)13(10)20/h3,9-10,12-14,17-21H,2,4-5,15H2,1H3,(H2,22,23,24)/t9-,10+,12+,13-,14-/m0/s1
定義日:2017-06-26
最終更新日:2017-07-07
公開日:2017-07-12
識別子（ID）:[4-({[(1R,2S,3S,4R,5S)-5-amino-2,3,4-trihydroxycyclohexyl]amino}methyl)-5-hydroxy-6-methylpyridin-3-yl]methyl dihydrogen phosphate
GCF
GCF
表記:3-[3-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid
組成式:C27 H25 F3 N4 O3
SMILES:CC(C)[C]1(c2cc(cc(c2)C(F)(F)F)c3cccc(CCC(O)=O)c3)C(=C(N)Oc4n[nH]c(C)c14)C#N
InChi:InChI=1S/C27H25F3N4O3/c1-14(2)26(21(13-31)24(32)37-25-23(26)15(3)33-34-25)19-10-18(11-20(12-19)27(28,29)30)17-6-4-5-16(9-17)7-8-22(35)36/h4-6,9-12,14H,7-8,32H2,1-3H3,(H,33,34)(H,35,36)/t26-/m0/s1
定義日:2016-09-14
最終更新日:2017-07-07
公開日:2017-07-12
識別子（ID）:3-[3-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid
GI8
GI8
表記:(4~{S})-6-azanyl-4-[3-cyano-5-[5-(methoxymethyl)thiophen-2-yl]phenyl]-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazole-5-carbonitrile
組成式:C24 H23 N5 O2 S
SMILES:COCc1sc(cc1)c2cc(cc(c2)[C]3(C(C)C)C(=C(N)Oc4n[nH]c(C)c34)C#N)C#N
InChi:InChI=1S/C24H23N5O2S/c1-13(2)24(19(11-26)22(27)31-23-21(24)14(3)28-29-23)17-8-15(10-25)7-16(9-17)20-6-5-18(32-20)12-30-4/h5-9,13H,12,27H2,1-4H3,(H,28,29)/t24-/m0/s1
定義日:2016-09-14
最終更新日:2017-07-07
公開日:2017-07-12
識別子（ID）:(4~{S})-6-azanyl-4-[3-cyano-5-[5-(methoxymethyl)thiophen-2-yl]phenyl]-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazole-5-carbonitrile
92Z
92Z
表記:5-azanyl-3~{H}-pyridin-6-one
組成式:C5 H6 N2 O
SMILES:NC1=CCC=NC1=O
InChi:InChI=1S/C5H6N2O/c6-4-2-1-3-7-5(4)8/h2-3H,1,6H2
定義日:2017-04-13
最終更新日:2017-07-07
公開日:2017-07-12
識別子（ID）:5-azanyl-3~{H}-pyridin-6-one
938
938
表記:4-chloranylpyrimidin-5-amine
組成式:C4 H4 Cl N3
SMILES:Nc1cncnc1Cl
InChi:InChI=1S/C4H4ClN3/c5-4-3(6)1-7-2-8-4/h1-2H,6H2
定義日:2017-04-13
最終更新日:2017-07-07
公開日:2017-07-12
識別子（ID）:4-chloranylpyrimidin-5-amine
93E
93E
表記:3-chloranylpyridin-2-amine
組成式:C5 H5 Cl N2
SMILES:Nc1ncccc1Cl
InChi:InChI=1S/C5H5ClN2/c6-4-2-1-3-8-5(4)7/h1-3H,(H2,7,8)
定義日:2017-04-13
最終更新日:2017-07-07
公開日:2017-07-12
識別子（ID）:3-chloranylpyridin-2-amine
93K
93K
表記:3,4-bis(azanyl)benzamide
組成式:C7 H9 N3 O
SMILES:NC(=O)c1ccc(N)c(N)c1
InChi:InChI=1S/C7H9N3O/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,8-9H2,(H2,10,11)
定義日:2017-04-13
最終更新日:2017-07-07
公開日:2017-07-12
識別子（ID）:3,4-bis(azanyl)benzamide
94H
94H
表記:~{N}-[(1~{R})-2-azanyl-1-phenyl-ethyl]-4-(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide
組成式:C20 H18 N4 O S
SMILES:NC[CH](NC(=O)c1scc(c1)c2c[nH]c3ncccc23)c4ccccc4
InChi:InChI=1S/C20H18N4OS/c21-10-17(13-5-2-1-3-6-13)24-20(25)18-9-14(12-26-18)16-11-23-19-15(16)7-4-8-22-19/h1-9,11-12,17H,10,21H2,(H,22,23)(H,24,25)/t17-/m0/s1
定義日:2017-04-18
最終更新日:2017-07-07
公開日:2017-07-12
識別子（ID）:~{N}-[(1~{R})-2-azanyl-1-phenyl-ethyl]-4-(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide
94K
94K
表記:~{N}-[(1~{R})-2-azanyl-1-phenyl-ethyl]-5-(2-chlorophenyl)-2-methyl-thiophene-3-carboxamide
組成式:C20 H19 Cl N2 O S
SMILES:Cc1sc(cc1C(=O)N[CH](CN)c2ccccc2)c3ccccc3Cl
InChi:InChI=1S/C20H19ClN2OS/c1-13-16(11-19(25-13)15-9-5-6-10-17(15)21)20(24)23-18(12-22)14-7-3-2-4-8-14/h2-11,18H,12,22H2,1H3,(H,23,24)/t18-/m0/s1
定義日:2017-04-18
最終更新日:2017-07-07
公開日:2017-07-12
識別子（ID）:~{N}-[(1~{R})-2-azanyl-1-phenyl-ethyl]-5-(2-chlorophenyl)-2-methyl-thiophene-3-carboxamide

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