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LVL
LVL
表記:2-[5-(trifluoromethyl)-1H-indol-3-yl]ethanenitrile
組成式:C11 H7 F3 N2
SMILES:FC(F)(F)c1ccc2[nH]cc(CC#N)c2c1
InChi:InChI=1S/C11H7F3N2/c12-11(13,14)8-1-2-10-9(5-8)7(3-4-15)6-16-10/h1-2,5-6,16H,3H2
定義日:2022-07-14
最終更新日:2022-10-07
公開日:2022-10-12
識別子（ID）:2-[5-(trifluoromethyl)-1~{H}-indol-3-yl]ethanenitrile
9UH
9UH
表記:(2R,5R,7R,8S,10R,12aR,14R,15R,15aS,16R)-7-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-14-(6-amino-9H-purin-9-yl)-2,10,15,16-tetrahydroxyoctahydro-2H,10H,12H-5,8-methano-2lambda~5~,10lambda~5~-furo[3,2-l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-dione
組成式:C20 H24 N10 O13 P2
SMILES:Nc1ncnc2c1ncn2C1OC2COP(=O)(O)OC3C(OC(COP(=O)(O)OC2C1O)C3O)n1cnc2c1N=C(N)NC2=O
InChi:InChI=1S/C20H24N10O13P2/c21-14-8-15(24-3-23-14)29(4-25-8)18-11(32)12-7(41-18)2-39-45(36,37)43-13-10(31)6(1-38-44(34,35)42-12)40-19(13)30-5-26-9-16(30)27-20(22)28-17(9)33/h3-7,10-13,18-19,31-32H,1-2H2,(H,34,35)(H,36,37)(H2,21,23,24)(H3,22,27,28,33)/t6-,7-,10-,11-,12-,13+,18-,19-/m1/s1
定義日:2021-10-27
最終更新日:2022-10-07
公開日:2022-10-12
識別子（ID）:(2R,5R,7R,8S,10R,12aR,14R,15R,15aS,16R)-7-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-14-(6-amino-9H-purin-9-yl)-2,10,15,16-tetrahydroxyoctahydro-2H,10H,12H-5,8-methano-2lambda~5~,10lambda~5~-furo[3,2-l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-dione
LW3
LW3
表記:2-(5-bromanyl-6-chloranyl-1H-indazol-3-yl)ethanenitrile
組成式:C9 H5 Br Cl N3
SMILES:Clc1cc2[nH]nc(CC#N)c2cc1Br
InChi:InChI=1S/C9H5BrClN3/c10-6-3-5-8(1-2-12)13-14-9(5)4-7(6)11/h3-4H,1H2,(H,13,14)
定義日:2022-07-14
最終更新日:2022-10-07
公開日:2022-10-12
識別子（ID）:2-(5-bromanyl-6-chloranyl-1~{H}-indazol-3-yl)ethanenitrile
7R8
7R8
表記:6-oxidanylnaphthalene-2-carboximidamide
組成式:C11 H10 N2 O
SMILES:NC(=N)c1ccc2cc(O)ccc2c1
InChi:InChI=1S/C11H10N2O/c12-11(13)9-2-1-8-6-10(14)4-3-7(8)5-9/h1-6,14H,(H3,12,13)
定義日:2021-10-14
最終更新日:2022-10-07
公開日:2022-10-12
識別子（ID）:6-oxidanylnaphthalene-2-carboximidamide
NVR
NVR
表記:(1P,18Z)-5-hydroxy-16,21-dioxa-3,8,28-triazatetracyclo[20.3.1.1~2,6~.1~11,15~]octacosa-1(26),2(28),5,11(27),12,14,18,22,24-nonaene-4,7-dione
組成式:C23 H21 N3 O5
SMILES:O=C1NCCc2cc(ccc2)OCC=CCOc2cccc(c2)C2=NC1=C(O)C(=O)N2
InChi:InChI=1S/C23H21N3O5/c27-20-19-22(28)24-10-9-15-5-3-7-17(13-15)30-11-1-2-12-31-18-8-4-6-16(14-18)21(25-19)26-23(20)29/h1-8,13-14,27H,9-12H2,(H,24,28)(H,25,26,29)/b2-1-
別名:SJ001034732-1 (Cis-form)
定義日:2022-04-11
最終更新日:2022-10-07
公開日:2022-10-12
識別子（ID）:(1P,18Z)-5-hydroxy-16,21-dioxa-3,8,28-triazatetracyclo[20.3.1.1~2,6~.1~11,15~]octacosa-1(26),2(28),5,11(27),12,14,18,22,24-nonaene-4,7-dione
B9I
B9I
表記:(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-tris(oxidanyl)-6-[(1~{R})-6'-oxidanyl-3-oxidanylidene-spiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxy-oxane-2-carboxylic acid
組成式:C26 H20 O11
SMILES:O[CH]1[CH](O)[CH](O[CH]([CH]1O)C(O)=O)Oc2ccc3c(Oc4cc(O)ccc4[C]35OC(=O)c6ccccc56)c2
InChi:InChI=1S/C26H20O11/c27-11-5-7-15-17(9-11)35-18-10-12(34-25-21(30)19(28)20(29)22(36-25)23(31)32)6-8-16(18)26(15)14-4-2-1-3-13(14)24(33)37-26/h1-10,19-22,25,27-30H,(H,31,32)/t19-,20-,21+,22-,25+,26+/m0/s1
定義日:2021-12-07
最終更新日:2022-10-07
公開日:2022-10-12
識別子（ID）:(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-tris(oxidanyl)-6-[(1~{R})-6'-oxidanyl-3-oxidanylidene-spiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxy-oxane-2-carboxylic acid
R3R
R3R
表記: 9-propanoyl-9H-carbazole-3-carbaldehyde, bound form
組成式:C16 H13 N O2
SMILES:CCC(=O)n1c2ccccc2c2cc(C=O)ccc21
InChi:InChI=1S/C16H13NO2/c1-2-16(19)17-14-6-4-3-5-12(14)13-9-11(10-18)7-8-15(13)17/h3-10H,2H2,1H3
定義日:2022-06-16
最終更新日:2022-10-07
公開日:2022-10-12
識別子（ID）:9-propanoyl-9H-carbazole-3-carbaldehyde
R4F
R4F
表記: 1-(2-methylprop-2-enoyl)-1H-indole-3-carbaldehyde, bound form
組成式:C13 H13 N O2
SMILES:CC(C)C(=O)n1cc(C=O)c2ccccc21
InChi:InChI=1S/C13H13NO2/c1-9(2)13(16)14-7-10(8-15)11-5-3-4-6-12(11)14/h3-9H,1-2H3
定義日:2022-06-16
最終更新日:2022-10-07
公開日:2022-10-12
識別子（ID）:1-(2-methylpropanoyl)-1H-indole-3-carbaldehyde
R4R
R4R
表記:4-[4-(4-methylpiperazin-1-yl)phenyl]-1-(2-methylprop-2-enoyl)-1H-indole-3-carbaldehyde, bound form
組成式:C24 H27 N3 O2
SMILES:CN1CCN(CC1)c1ccc(cc1)c1cccc2n(cc(C=O)c21)C(=O)C(C)C
InChi:InChI=1S/C24H27N3O2/c1-17(2)24(29)27-15-19(16-28)23-21(5-4-6-22(23)27)18-7-9-20(10-8-18)26-13-11-25(3)12-14-26/h4-10,15-17H,11-14H2,1-3H3
定義日:2022-06-16
最終更新日:2022-10-07
公開日:2022-10-12
識別子（ID）:4-[4-(4-methylpiperazin-1-yl)phenyl]-1-(2-methylpropanoyl)-1H-indole-3-carbaldehyde
R50
R50
表記: 2-methyl-1-[(4P)-3-methyl-4-(2-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-1H-pyrrolo[2,3-c]pyridin-1-yl]prop-2-en-1-one, bound form
組成式:C22 H25 N3 O
SMILES:CC(C)C(=O)n1cc(C)c2c1cncc2c1ccc2CN(C)CCc2c1
InChi:InChI=1S/C22H25N3O/c1-14(2)22(26)25-12-15(3)21-19(10-23-11-20(21)25)17-5-6-18-13-24(4)8-7-16(18)9-17/h5-6,9-12,14H,7-8,13H2,1-4H3
定義日:2022-06-16
最終更新日:2022-10-07
公開日:2022-10-12
識別子（ID）:2-methyl-1-[(4P)-3-methyl-4-(2-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-1H-pyrrolo[2,3-c]pyridin-1-yl]propan-1-one
8GZ
8GZ
表記:D-Prolinol
組成式:C5 H11 N O
SMILES:OC[CH]1CCCN1
InChi:InChI=1S/C5H11NO/c7-4-5-2-1-3-6-5/h5-7H,1-4H2/t5-/m1/s1
別名:[(2~{R})-pyrrolidin-2-yl]methanol
定義日:2021-10-13
最終更新日:2022-10-07
公開日:2022-10-12
識別子（ID）:[(2~{R})-pyrrolidin-2-yl]methanol
98L
98L
表記:3-{[(2-chloro-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methyl}phenol
組成式:C19 H14 Cl N3 O S
SMILES:Oc1cccc(c1)CNc1nc(Cl)nc2scc(c12)c1ccccc1
InChi:InChI=1S/C19H14ClN3OS/c20-19-22-17(21-10-12-5-4-8-14(24)9-12)16-15(11-25-18(16)23-19)13-6-2-1-3-7-13/h1-9,11,24H,10H2,(H,21,22,23)
定義日:2021-10-05
最終更新日:2022-10-07
公開日:2022-10-12
識別子（ID）:3-{[(2-chloro-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methyl}phenol
EIK
EIK
表記:5,8-dimethyl-2-[2-(1-methyl-4-phenyl-imidazol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrazine
組成式:C19 H20 N6
SMILES:Cn1cc(nc1CCc2nn3c(C)cnc(C)c3n2)c4ccccc4
InChi:InChI=1S/C19H20N6/c1-13-11-20-14(2)19-22-17(23-25(13)19)9-10-18-21-16(12-24(18)3)15-7-5-4-6-8-15/h4-8,11-12H,9-10H2,1-3H3
定義日:2022-01-06
最終更新日:2022-10-07
公開日:2022-10-12
識別子（ID）:5,8-dimethyl-2-[2-(1-methyl-4-phenyl-imidazol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrazine
D9J
D9J
表記:(2~{S},3~{R},4~{R},5~{R},6~{R})-4-[4-[4-chloranyl-3,5-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-[2-[5-chloranyl-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol
組成式:C24 H19 Cl2 F5 N6 O4
SMILES:Cc1nn(c(n1)[CH]2O[CH](CO)[CH](O)[CH]([CH]2O)n3cc(nn3)c4cc(F)c(Cl)c(F)c4)c5cc(Cl)ccc5C(F)(F)F
InChi:InChI=1S/C24H19Cl2F5N6O4/c1-9-32-23(37(34-9)16-6-11(25)2-3-12(16)24(29,30)31)22-21(40)19(20(39)17(8-38)41-22)36-7-15(33-35-36)10-4-13(27)18(26)14(28)5-10/h2-7,17,19-22,38-40H,8H2,1H3/t17-,19+,20+,21-,22-/m1/s1
定義日:2022-04-12
最終更新日:2022-10-07
公開日:2022-10-12
識別子（ID）:(2~{S},3~{R},4~{R},5~{R},6~{R})-4-[4-[4-chloranyl-3,5-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-[2-[5-chloranyl-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol
AQX
AQX
表記:N-(4-bromophenyl)-2-{[1-(4-fluorophenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl}acetamide
組成式:C19 H13 Br F N5 O2 S
SMILES:Brc1ccc(cc1)NC(=O)CSC1=Nc2c(cnn2c2ccc(F)cc2)C(=O)N1
InChi:InChI=1S/C19H13BrFN5O2S/c20-11-1-5-13(6-2-11)23-16(27)10-29-19-24-17-15(18(28)25-19)9-22-26(17)14-7-3-12(21)4-8-14/h1-9H,10H2,(H,23,27)(H,24,25,28)
定義日:2021-11-09
最終更新日:2022-10-07
公開日:2022-10-12
識別子（ID）:N-(4-bromophenyl)-2-{[1-(4-fluorophenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl}acetamide
I00
I00
表記:~{N}-(oxan-4-yl)-5-(3-oxidanylidenepropyl)thiophene-3-carboxamide
組成式:C13 H17 N O3 S
SMILES:O=CCCc1scc(c1)C(=O)NC2CCOCC2
InChi:InChI=1S/C13H17NO3S/c15-5-1-2-12-8-10(9-18-12)13(16)14-11-3-6-17-7-4-11/h5,8-9,11H,1-4,6-7H2,(H,14,16)
別名:TAK-418 derivertive
定義日:2022-05-27
最終更新日:2022-10-07
公開日:2022-10-12
識別子（ID）:~{N}-(oxan-4-yl)-5-(3-oxidanylidenepropyl)thiophene-3-carboxamide
I9Z
I9Z
表記:5-methyl-4-[2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethyl]-2-phenyl-1,3-oxazole
組成式:C22 H21 N3 O
SMILES:Cn1cc(nc1CCc1nc(oc1C)c1ccccc1)c1ccccc1
InChi:InChI=1S/C22H21N3O/c1-16-19(24-22(26-16)18-11-7-4-8-12-18)13-14-21-23-20(15-25(21)2)17-9-5-3-6-10-17/h3-12,15H,13-14H2,1-2H3
定義日:2022-01-25
最終更新日:2022-10-07
公開日:2022-10-12
識別子（ID）:5-methyl-4-[2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethyl]-2-phenyl-1,3-oxazole
IAI
IAI
表記:1-methyl-N~4~-[(1,3-oxazol-4-yl)methyl]-N~5~-[(4R)-2-phenylimidazo[1,2-a]pyrimidin-7-yl]-1H-pyrazole-4,5-dicarboxamide
組成式:C22 H18 N8 O3
SMILES:O=C(NCc1cocn1)c1cnn(C)c1C(=O)Nc1ccn2cc(nc2n1)c1ccccc1
InChi:InChI=1S/C22H18N8O3/c1-29-19(16(10-25-29)20(31)23-9-15-12-33-13-24-15)21(32)27-18-7-8-30-11-17(26-22(30)28-18)14-5-3-2-4-6-14/h2-8,10-13H,9H2,1H3,(H,23,31)(H,26,27,28,32)
定義日:2022-01-25
最終更新日:2022-10-07
公開日:2022-10-12
識別子（ID）:1-methyl-N~4~-[(1,3-oxazol-4-yl)methyl]-N~5~-[(4R)-2-phenylimidazo[1,2-a]pyrimidin-7-yl]-1H-pyrazole-4,5-dicarboxamide
IAL
IAL
表記:N~4~,N~4~,1-trimethyl-N~5~-(2-phenyl-1H-benzimidazol-5-yl)-1H-pyrazole-4,5-dicarboxamide
組成式:C21 H20 N6 O2
SMILES:O=C(c1cnn(C)c1C(=O)Nc1ccc2[NH]c(nc2c1)c1ccccc1)N(C)C
InChi:InChI=1S/C21H20N6O2/c1-26(2)21(29)15-12-22-27(3)18(15)20(28)23-14-9-10-16-17(11-14)25-19(24-16)13-7-5-4-6-8-13/h4-12H,1-3H3,(H,23,28)(H,24,25)
定義日:2022-01-25
最終更新日:2022-10-07
公開日:2022-10-12
識別子（ID）:N~4~,N~4~,1-trimethyl-N~5~-(2-phenyl-1H-benzimidazol-5-yl)-1H-pyrazole-4,5-dicarboxamide
IAY
IAY
表記:4-(6-{2-[(4S)-1-methyl-4-phenyl-4,5-dihydro-1H-imidazol-2-yl]ethyl}pyridin-2-yl)morpholine
組成式:C21 H26 N4 O
SMILES:CN1CC(N=C1CCc1nc(ccc1)N1CCOCC1)c1ccccc1
InChi:InChI=1S/C21H26N4O/c1-24-16-19(17-6-3-2-4-7-17)23-20(24)11-10-18-8-5-9-21(22-18)25-12-14-26-15-13-25/h2-9,19H,10-16H2,1H3/t19-/m1/s1
定義日:2022-01-25
最終更新日:2022-10-07
公開日:2022-10-12
識別子（ID）:4-(6-{2-[(4S)-1-methyl-4-phenyl-4,5-dihydro-1H-imidazol-2-yl]ethyl}pyridin-2-yl)morpholine
IB4
IB4
表記:6-cyclopropyl-N-[5-(dimethylcarbamoyl)-1-(2-methoxyethyl)-1H-pyrazol-4-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
組成式:C22 H26 N8 O3
SMILES:COCCn1ncc(NC(=O)c2nc(ccc2Nc2cncnc2)C2CC2)c1C(=O)N(C)C
InChi:InChI=1S/C22H26N8O3/c1-29(2)22(32)20-18(12-25-30(20)8-9-33-3)28-21(31)19-17(26-15-10-23-13-24-11-15)7-6-16(27-19)14-4-5-14/h6-7,10-14,26H,4-5,8-9H2,1-3H3,(H,28,31)
定義日:2022-01-25
最終更新日:2022-10-07
公開日:2022-10-12
識別子（ID）:6-cyclopropyl-N-[5-(dimethylcarbamoyl)-1-(2-methoxyethyl)-1H-pyrazol-4-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
IB7
IB7
表記:6-cyclopropyl-N-(3-{[(2S)-2,3-dihydroxypropyl](methyl)carbamoyl}-1-methyl-1H-pyrazol-4-yl)-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
組成式:C22 H26 N8 O4
SMILES:O=C(c1nn(C)cc1NC(=O)c1nc(ccc1Nc1cncnc1)C1CC1)N(C)CC(O)CO
InChi:InChI=1S/C22H26N8O4/c1-29(9-15(32)11-31)22(34)20-18(10-30(2)28-20)27-21(33)19-17(25-14-7-23-12-24-8-14)6-5-16(26-19)13-3-4-13/h5-8,10,12-13,15,25,31-32H,3-4,9,11H2,1-2H3,(H,27,33)/t15-/m0/s1
定義日:2022-01-25
最終更新日:2022-10-07
公開日:2022-10-12
識別子（ID）:6-cyclopropyl-N-(3-{[(2S)-2,3-dihydroxypropyl](methyl)carbamoyl}-1-methyl-1H-pyrazol-4-yl)-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
IBJ
IBJ
表記:6-cyclopropyl-N-[1-(2-hydroxyethyl)-3-(pyridin-2-yl)-1H-pyrazol-5-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
組成式:C23 H22 N8 O2
SMILES:OCCn1nc(cc1NC(=O)c1nc(ccc1Nc1cncnc1)C1CC1)c1ccccn1
InChi:InChI=1S/C23H22N8O2/c32-10-9-31-21(11-20(30-31)18-3-1-2-8-26-18)29-23(33)22-19(27-16-12-24-14-25-13-16)7-6-17(28-22)15-4-5-15/h1-3,6-8,11-15,27,32H,4-5,9-10H2,(H,29,33)
定義日:2022-01-25
最終更新日:2022-10-07
公開日:2022-10-12
識別子（ID）:6-cyclopropyl-N-[1-(2-hydroxyethyl)-3-(pyridin-2-yl)-1H-pyrazol-5-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
IBV
IBV
表記:6-cyclopropyl-N-[3-(dimethylcarbamoyl)-1-methyl-1H-pyrazol-4-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
組成式:C20 H22 N8 O2
SMILES:O=C(c1nn(C)cc1NC(=O)c1nc(ccc1Nc1cncnc1)C1CC1)N(C)C
InChi:InChI=1S/C20H22N8O2/c1-27(2)20(30)18-16(10-28(3)26-18)25-19(29)17-15(23-13-8-21-11-22-9-13)7-6-14(24-17)12-4-5-12/h6-12,23H,4-5H2,1-3H3,(H,25,29)
定義日:2022-01-25
最終更新日:2022-10-07
公開日:2022-10-12
識別子（ID）:6-cyclopropyl-N-[3-(dimethylcarbamoyl)-1-methyl-1H-pyrazol-4-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
IBY
IBY
表記:2-[2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethyl]quinoline
組成式:C21 H19 N3
SMILES:Cn1cc(nc1CCc1ccc2ccccc2n1)c1ccccc1
InChi:InChI=1S/C21H19N3/c1-24-15-20(16-7-3-2-4-8-16)23-21(24)14-13-18-12-11-17-9-5-6-10-19(17)22-18/h2-12,15H,13-14H2,1H3
定義日:2022-01-25
最終更新日:2022-10-07
公開日:2022-10-12
識別子（ID）:2-[2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethyl]quinoline

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件を2024-09-11に公開中

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