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H4D
H4D
表記:3-borono-5-{[(thiophen-2-yl)acetyl]amino}benzoic acid
組成式:C13 H12 B N O5 S
SMILES:N(C(=O)Cc1cccs1)c2cc(cc(c2)C(=O)O)B(O)O
InChi:InChI=1S/C13H12BNO5S/c16-12(7-11-2-1-3-21-11)15-10-5-8(13(17)18)4-9(6-10)14(19)20/h1-6,19-20H,7H2,(H,15,16)(H,17,18)
定義日:2018-06-11
最終更新日:2019-03-22
公開日:2019-03-27
識別子（ID）:3-borono-5-{[(thiophen-2-yl)acetyl]amino}benzoic acid
H68
H68
表記:Tetrahydrocolumbamine
組成式:C20 H23 N O4
SMILES:COc1cc2CCN3Cc4c(C[CH]3c2cc1O)ccc(OC)c4OC
InChi:InChI=1S/C20H23NO4/c1-23-18-5-4-12-8-16-14-10-17(22)19(24-2)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,9-10,16,22H,6-8,11H2,1-3H3/t16-/m0/s1
定義日:2018-11-16
最終更新日:2019-03-22
公開日:2019-03-27
識別子（ID）:(13~{a}~{S})-3,9,10-trimethoxy-6,8,13,13~{a}-tetrahydro-5~{H}-isoquinolino[2,1-b]isoquinolin-2-ol
9EL
9EL
表記:(2S,3R)-2-amino-9-methoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-naphtho[2,1-b]pyran-8-carbonitrile
組成式:C21 H15 F3 N2 O2
SMILES:c4(F)c(C3Oc2c(c1cc(OC)c(C#N)cc1cc2)CC3N)cc(c(c4)F)F
InChi:InChI=1S/C21H15F3N2O2/c1-27-20-7-12-10(4-11(20)9-25)2-3-19-13(12)6-18(26)21(28-19)14-5-16(23)17(24)8-15(14)22/h2-5,7-8,18,21H,6,26H2,1H3/t18-,21+/m0/s1
定義日:2018-03-28
最終更新日:2019-03-15
公開日:2019-03-20
識別子（ID）:(2S,3R)-2-amino-9-methoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-naphtho[2,1-b]pyran-8-carbonitrile
E6N
E6N
表記:(4~{a}~{S},8~{a}~{S})-4-[4-methoxy-3-[(2-methoxyphenyl)methoxy]phenyl]-2-[1-(3-nitroimidazo[1,2-b]pyridazin-6-yl)piperidin-4-yl]-4~{a},5,6,7,8,8~{a}-hexahydrophthalazin-1-one
組成式:C34 H37 N7 O6
SMILES:COc1ccccc1COc2cc(ccc2OC)C3=NN(C4CCN(CC4)c5ccc6ncc(n6n5)[N+]([O-])=O)C(=O)[CH]7CCCC[CH]37
InChi:InChI=1S/C34H37N7O6/c1-45-27-10-6-3-7-23(27)21-47-29-19-22(11-12-28(29)46-2)33-25-8-4-5-9-26(25)34(42)39(37-33)24-15-17-38(18-16-24)31-14-13-30-35-20-32(41(43)44)40(30)36-31/h3,6-7,10-14,19-20,24-26H,4-5,8-9,15-18,21H2,1-2H3/t25-,26-/m0/s1
定義日:2018-02-20
最終更新日:2019-03-15
公開日:2019-03-20
識別子（ID）:(4~{a}~{S},8~{a}~{S})-4-[4-methoxy-3-[(2-methoxyphenyl)methoxy]phenyl]-2-[1-(3-nitroimidazo[1,2-b]pyridazin-6-yl)piperidin-4-yl]-4~{a},5,6,7,8,8~{a}-hexahydrophthalazin-1-one
96S
96S
表記:1-[(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-4-[(2-chloro-4-methoxyphenyl)methyl]-3-ethyl-1,3-dihydro-2H-imidazol-2-one
組成式:C20 H19 Cl2 N5 O2
SMILES:Clc4c(CC=3N(C(=O)N(Cc2nc1c(nc(cc1)Cl)n2)C=3)CC)ccc(c4)OC
InChi:InChI=1S/C20H19Cl2N5O2/c1-3-27-13(8-12-4-5-14(29-2)9-15(12)21)10-26(20(27)28)11-18-23-16-6-7-17(22)24-19(16)25-18/h4-7,9-10H,3,8,11H2,1-2H3,(H,23,24,25)
定義日:2017-04-04
最終更新日:2019-03-08
公開日:2019-03-13
識別子（ID）:1-[(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-4-[(2-chloro-4-methoxyphenyl)methyl]-3-ethyl-1,3-dihydro-2H-imidazol-2-one
X27
X27
表記:2-{[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}-5-methyl-11-(propan-2-yl)-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
組成式:C27 H33 N7 O2
SMILES:O=C2N(c1cnc(nc1N(c3c2cccc3)C(C)C)Nc4ccc(c(c4)OC)N5CCN(CC5)C)C
InChi:InChI=1S/C27H33N7O2/c1-18(2)34-21-9-7-6-8-20(21)26(35)32(4)23-17-28-27(30-25(23)34)29-19-10-11-22(24(16-19)36-5)33-14-12-31(3)13-15-33/h6-11,16-18H,12-15H2,1-5H3,(H,28,29,30)
定義日:2018-02-26
最終更新日:2019-03-01
公開日:2019-03-06
識別子（ID）:2-{[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}-5-methyl-11-(propan-2-yl)-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
GUK
GUK
表記:6-chloranyl-3-(2~{H}-indazol-5-yl)-~{N}-propan-2-yl-imidazo[1,2-b]pyridazin-8-amine
組成式:C16 H15 Cl N6
SMILES:CC(C)Nc1cc(Cl)nn2c(cnc12)c3ccc4n[nH]cc4c3
InChi:InChI=1S/C16H15ClN6/c1-9(2)20-13-6-15(17)22-23-14(8-18-16(13)23)10-3-4-12-11(5-10)7-19-21-12/h3-9,20H,1-2H3,(H,19,21)
定義日:2018-10-10
最終更新日:2019-02-22
公開日:2019-02-27
識別子（ID）:6-chloranyl-3-(2~{H}-indazol-5-yl)-~{N}-propan-2-yl-imidazo[1,2-b]pyridazin-8-amine
GXK
GXK
表記:6-chloranyl-~{N}-(cyclopropylmethyl)-3-(2~{H}-indazol-5-yl)imidazo[1,2-b]pyridazin-8-amine
組成式:C17 H15 Cl N6
SMILES:Clc1cc(NCC2CC2)c3ncc(n3n1)c4ccc5n[nH]cc5c4
InChi:InChI=1S/C17H15ClN6/c18-16-6-14(19-7-10-1-2-10)17-20-9-15(24(17)23-16)11-3-4-13-12(5-11)8-21-22-13/h3-6,8-10,19H,1-2,7H2,(H,21,22)
定義日:2018-10-16
最終更新日:2019-02-22
公開日:2019-02-27
識別子（ID）:6-chloranyl-~{N}-(cyclopropylmethyl)-3-(2~{H}-indazol-5-yl)imidazo[1,2-b]pyridazin-8-amine
J8A
J8A
表記:3-{2-[(cyclopropanecarbonyl)amino][1,3]thiazolo[5,4-b]pyridin-5-yl}-N-{4-[(piperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzamide
組成式:C29 H27 F3 N6 O2 S
SMILES:c1cc(cc(c1)C(Nc3ccc(CN2CCNCC2)c(c3)C(F)(F)F)=O)c5ccc6nc(NC(=O)C4CC4)sc6n5
InChi:InChI=1S/C29H27F3N6O2S/c30-29(31,32)22-15-21(7-6-20(22)16-38-12-10-33-11-13-38)34-26(40)19-3-1-2-18(14-19)23-8-9-24-27(35-23)41-28(36-24)37-25(39)17-4-5-17/h1-3,6-9,14-15,17,33H,4-5,10-13,16H2,(H,34,40)(H,36,37,39)
定義日:2018-08-22
最終更新日:2019-02-15
公開日:2019-02-20
識別子（ID）:3-{2-[(cyclopropanecarbonyl)amino][1,3]thiazolo[5,4-b]pyridin-5-yl}-N-{4-[(piperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzamide
ZOT
ZOT
表記:2-(3-chloranylbenzo[b][1]benzothiepin-5-yl)oxy-N,N-dimethyl-ethanamine
組成式:C18 H18 Cl N O S
SMILES:CN(C)CCOC1=Cc2ccccc2Sc3ccc(Cl)cc13
InChi:InChI=1S/C18H18ClNOS/c1-20(2)9-10-21-16-11-13-5-3-4-6-17(13)22-18-8-7-14(19)12-15(16)18/h3-8,11-12H,9-10H2,1-2H3
定義日:2017-08-17
最終更新日:2019-02-08
公開日:2019-02-13
識別子（ID）:2-(3-chloranylbenzo[b][1]benzothiepin-5-yl)oxy-~{N},~{N}-dimethyl-ethanamine
JE7
JE7
表記:5-[(2,3-dichlorophenyl)sulfanyl]-3H-imidazo[4,5-b]pyridin-2-amine
組成式:C12 H8 Cl2 N4 S
SMILES:c12nc(ccc1nc(n2)N)Sc3c(Cl)c(Cl)ccc3
InChi:InChI=1S/C12H8Cl2N4S/c13-6-2-1-3-8(10(6)14)19-9-5-4-7-11(17-9)18-12(15)16-7/h1-5H,(H3,15,16,17,18)
定義日:2018-09-05
最終更新日:2019-02-08
公開日:2019-02-13
識別子（ID）:5-[(2,3-dichlorophenyl)sulfanyl]-3H-imidazo[4,5-b]pyridin-2-amine
JED
JED
表記:3-(4-bromophenyl)-6-(4-methylphenyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
組成式:C20 H14 Br N3 O2
SMILES:c13c(nnc1c2ccc(Br)cc2)nc(cc3C(O)=O)c4ccc(C)cc4
InChi:InChI=1S/C20H14BrN3O2/c1-11-2-4-12(5-3-11)16-10-15(20(25)26)17-18(23-24-19(17)22-16)13-6-8-14(21)9-7-13/h2-10H,1H3,(H,25,26)(H,22,23,24)
定義日:2018-09-05
最終更新日:2019-02-08
公開日:2019-02-13
識別子（ID）:3-(4-bromophenyl)-6-(4-methylphenyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
HO7
HO7
表記:(6S)-6-(4-bromophenyl)-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole
組成式:C11 H11 Br N2 S
SMILES:c3c(C2CN1CCSC1=N2)ccc(c3)Br
InChi:InChI=1S/C11H11BrN2S/c12-9-3-1-8(2-4-9)10-7-14-5-6-15-11(14)13-10/h1-4,10H,5-7H2/t10-/m1/s1
定義日:2018-07-16
最終更新日:2019-02-08
公開日:2019-02-13
識別子（ID）:(6S)-6-(4-bromophenyl)-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole
JXP
JXP
表記:7-[(4-chloro-3'-fluoro[1,1'-biphenyl]-3-yl)methoxy]-1H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
組成式:C18 H13 Cl F N5 O
SMILES:c1(cccc(c1)F)c2cc(c(cc2)Cl)COc4cc(nc3c4nnn3)N
InChi:InChI=1S/C18H13ClFN5O/c19-14-5-4-11(10-2-1-3-13(20)7-10)6-12(14)9-26-15-8-16(21)22-18-17(15)23-25-24-18/h1-8H,9H2,(H3,21,22,23,24,25)
定義日:2018-10-09
最終更新日:2019-02-01
公開日:2019-02-06
識別子（ID）:7-[(4-chloro-3'-fluoro[1,1'-biphenyl]-3-yl)methoxy]-1H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
JXS
JXS
表記:7-{[3-(1-methyl-1H-pyrazol-3-yl)phenyl]methoxy}-1H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
組成式:C16 H15 N7 O
SMILES:c3c(COc2cc(nc1nnnc12)N)cccc3c4ccn(C)n4
InChi:InChI=1S/C16H15N7O/c1-23-6-5-12(21-23)11-4-2-3-10(7-11)9-24-13-8-14(17)18-16-15(13)19-22-20-16/h2-8H,9H2,1H3,(H3,17,18,19,20,22)
定義日:2018-10-09
最終更新日:2019-02-01
公開日:2019-02-06
識別子（ID）:7-{[3-(1-methyl-1H-pyrazol-3-yl)phenyl]methoxy}-1H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
AQ0
AQ0
表記:2-(cis-4-azidocyclohexyl)-4H-naphtho[1,2-b]pyran-4-one
組成式:C19 H17 N3 O2
SMILES:c4c3c(c2OC(C1CCC(CC1)N=[N+]=[N-])=CC(=O)c2cc3)ccc4
InChi:InChI=1S/C19H17N3O2/c20-22-21-14-8-5-13(6-9-14)18-11-17(23)16-10-7-12-3-1-2-4-15(12)19(16)24-18/h1-4,7,10-11,13-14H,5-6,8-9H2/t13-,14+
定義日:2018-11-15
最終更新日:2019-01-25
公開日:2019-01-30
識別子（ID）:2-(cis-4-azidocyclohexyl)-4H-naphtho[1,2-b]pyran-4-one
4P2
4P2
表記:(3aR,7S,10S,12R,24aR)-7-cyclopentyl-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-5,8-dioxo-1,2,3,3a,5,6,7,8,11,12,20,21,22,23,24,24a-hexadecahydro-10H-9,12-methanocyclopenta[18,19][1,10,3,6]dioxadiazacyclononadecino[12,11-b]quinoline-10-carboxamide
組成式:C41 H53 N5 O8 S
SMILES:O=S(=O)(NC(=O)C7(NC(=O)C1N2C(=O)C(NC(=O)OC5CCCC5CCCCCc3nc4c(cc3OC(C1)C2)cccc4)C6CCCC6)CC7/C=C)C8CC8
InChi:InChI=1S/C41H53N5O8S/c1-2-28-23-41(28,39(49)45-55(51,52)30-19-20-30)44-37(47)33-22-29-24-46(33)38(48)36(26-12-6-7-13-26)43-40(50)54-34-18-10-15-25(34)11-4-3-5-17-32-35(53-29)21-27-14-8-9-16-31(27)42-32/h2,8-9,14,16,21,25-26,28-30,33-34,36H,1,3-7,10-13,15,17-20,22-24H2,(H,43,50)(H,44,47)(H,45,49)/t25-,28-,29-,33+,34-,36+,41-/m1/s1
定義日:2013-11-22
最終更新日:2019-01-25
公開日:2019-01-30
識別子（ID）:(3aR,7S,10S,12R,24aR)-7-cyclopentyl-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-5,8-dioxo-1,2,3,3a,5,6,7,8,11,12,20,21,22,23,24,24a-hexadecahydro-10H-9,12-methanocyclopenta[18,19][1,10,3,6]dioxadiazacyclononadecino[12,11-b]quinoline-10-carboxamide
JYG
JYG
表記:3-(1-methylcyclopropyl)-2-[(1-methylcyclopropyl)amino]-8-[(6R)-6-methyl-4-oxo-1,4,5,6-tetrahydropyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4(3H)-one
組成式:C23 H25 N5 O2
SMILES:CC1NC(c2c1nc(c2)c3c5c(ccc3)C(N(C(NC4(CC4)C)=N5)C6(CC6)C)=O)=O
InChi:InChI=1S/C23H25N5O2/c1-12-17-15(19(29)24-12)11-16(25-17)13-5-4-6-14-18(13)26-21(27-22(2)7-8-22)28(20(14)30)23(3)9-10-23/h4-6,11-12,25H,7-10H2,1-3H3,(H,24,29)(H,26,27)/t12-/m1/s1
定義日:2018-10-19
最終更新日:2019-01-11
公開日:2019-01-16
識別子（ID）:3-(1-methylcyclopropyl)-2-[(1-methylcyclopropyl)amino]-8-[(6R)-6-methyl-4-oxo-1,4,5,6-tetrahydropyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4(3H)-one
H3N
H3N
表記:5-(1-methylpyrazol-4-yl)-3-(3-phenoxyphenyl)furo[3,2-b]pyridine
組成式:C23 H17 N3 O2
SMILES:Cn1cc(cn1)c2ccc3occ(c4cccc(Oc5ccccc5)c4)c3n2
InChi:InChI=1S/C23H17N3O2/c1-26-14-17(13-24-26)21-10-11-22-23(25-21)20(15-27-22)16-6-5-9-19(12-16)28-18-7-3-2-4-8-18/h2-15H,1H3
定義日:2018-11-14
最終更新日:2019-01-11
公開日:2019-01-16
識別子（ID）:5-(1-methylpyrazol-4-yl)-3-(3-phenoxyphenyl)furo[3,2-b]pyridine
H3E
H3E
表記:5-(1-methylpyrazol-4-yl)-3-[1-(phenylmethyl)pyrazol-4-yl]furo[3,2-b]pyridine
組成式:C21 H17 N5 O
SMILES:Cn1cc(cn1)c2ccc3occ(c4cnn(Cc5ccccc5)c4)c3n2
InChi:InChI=1S/C21H17N5O/c1-25-12-17(10-22-25)19-7-8-20-21(24-19)18(14-27-20)16-9-23-26(13-16)11-15-5-3-2-4-6-15/h2-10,12-14H,11H2,1H3
定義日:2018-11-14
最終更新日:2019-01-04
公開日:2019-01-09
識別子（ID）:5-(1-methylpyrazol-4-yl)-3-[1-(phenylmethyl)pyrazol-4-yl]furo[3,2-b]pyridine
H3H
H3H
表記:5-(1-methylpyrazol-4-yl)-3-(3-propan-2-yloxyphenyl)furo[3,2-b]pyridine
組成式:C20 H19 N3 O2
SMILES:CC(C)Oc1cccc(c1)c2coc3ccc(nc23)c4cnn(C)c4
InChi:InChI=1S/C20H19N3O2/c1-13(2)25-16-6-4-5-14(9-16)17-12-24-19-8-7-18(22-20(17)19)15-10-21-23(3)11-15/h4-13H,1-3H3
定義日:2018-11-14
最終更新日:2019-01-04
公開日:2019-01-09
識別子（ID）:5-(1-methylpyrazol-4-yl)-3-(3-propan-2-yloxyphenyl)furo[3,2-b]pyridine
H3Q
H3Q
表記:3-(3-cyclobutylphenyl)-5-(1-methylpyrazol-4-yl)furo[3,2-b]pyridine
組成式:C21 H19 N3 O
SMILES:Cn1cc(cn1)c2ccc3occ(c4cccc(c4)C5CCC5)c3n2
InChi:InChI=1S/C21H19N3O/c1-24-12-17(11-22-24)19-8-9-20-21(23-19)18(13-25-20)16-7-3-6-15(10-16)14-4-2-5-14/h3,6-14H,2,4-5H2,1H3
定義日:2018-11-14
最終更新日:2019-01-04
公開日:2019-01-09
識別子（ID）:3-(3-cyclobutylphenyl)-5-(1-methylpyrazol-4-yl)furo[3,2-b]pyridine
9J0
9J0
表記:3-methyl-4-{4-[4-(1-methyl-1H-pyrazol-4-yl)-1H-imidazol-1-yl]-3-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridin-1-yl}benzamide
組成式:C24 H24 N8 O
SMILES:O=C(N)c1cc(C)c(cc1)n2nc(C(C)C)c3c2nccc3n4cnc(c4)c5cnn(c5)C
InChi:InChI=1S/C24H24N8O/c1-14(2)22-21-20(31-12-18(27-13-31)17-10-28-30(4)11-17)7-8-26-24(21)32(29-22)19-6-5-16(23(25)33)9-15(19)3/h5-14H,1-4H3,(H2,25,33)
定義日:2018-05-02
最終更新日:2018-12-28
公開日:2019-01-02
識別子（ID）:3-methyl-4-{4-[4-(1-methyl-1H-pyrazol-4-yl)-1H-imidazol-1-yl]-3-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridin-1-yl}benzamide
960
960
表記:1-[(6-chloroimidazo[1,2-b]pyridazin-3-yl)sulfonyl]-6-(1-methyl-1H-pyrazol-4-yl)-1H-pyrazolo[4,3-b]pyridine
組成式:C16 H11 Cl N8 O2 S
SMILES:c1(cnn(c1)C)c2cnc3c(c2)n(nc3)S(c5n4nc(Cl)ccc4nc5)(=O)=O
InChi:InChI=1S/C16H11ClN8O2S/c1-23-9-11(6-20-23)10-4-13-12(18-5-10)7-21-25(13)28(26,27)16-8-19-15-3-2-14(17)22-24(15)16/h2-9H,1H3
定義日:2018-01-04
最終更新日:2018-12-21
公開日:2018-12-26
識別子（ID）:1-[(6-chloroimidazo[1,2-b]pyridazin-3-yl)sulfonyl]-6-(1-methyl-1H-pyrazol-4-yl)-1H-pyrazolo[4,3-b]pyridine
H28
H28
表記:(3~{S},3'~{R},3'~{a}~{S},6'~{a}~{R})-6-chloranyl-3'-(3-chloranyl-2-fluoranyl-phenyl)-1'-(cyclopropylmethyl)spiro[1~{H}-indole-3,2'-3~{a},6~{a}-dihydro-3~{H}-pyrrolo[3,4-b]pyrrole]-2,4'-dione
組成式:C23 H18 Cl2 F N3 O2
SMILES:Fc1c(Cl)cccc1[CH]2[CH]3[CH](C=NC3=O)N(CC4CC4)[C]25C(=O)Nc6cc(Cl)ccc56
InChi:InChI=1S/C23H18Cl2FN3O2/c24-12-6-7-14-16(8-12)28-22(31)23(14)19(13-2-1-3-15(25)20(13)26)18-17(9-27-21(18)30)29(23)10-11-4-5-11/h1-3,6-9,11,17-19H,4-5,10H2,(H,28,31)/t17-,18+,19-,23+/m0/s1
定義日:2018-11-07
最終更新日:2018-12-14
公開日:2018-12-19
識別子（ID）:(3~{S},3'~{R},3'~{a}~{S},6'~{a}~{R})-6-chloranyl-3'-(3-chloranyl-2-fluoranyl-phenyl)-1'-(cyclopropylmethyl)spiro[1~{H}-indole-3,2'-3~{a},6~{a}-dihydro-3~{H}-pyrrolo[3,4-b]pyrrole]-2,4'-dione

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件を2024-09-11に公開中

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