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92W
92W
表記:2-amino-1-[(3S)-3-methyl-4-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepan-1-yl]ethan-1-one
組成式:C18 H24 N4 O3 S
SMILES:O=S(=O)(c1cccc2cncc(C)c21)N1CCCN(CC1C)C(=O)CN
InChi:InChI=1S/C18H24N4O3S/c1-13-10-20-11-15-5-3-6-16(18(13)15)26(24,25)22-8-4-7-21(12-14(22)2)17(23)9-19/h3,5-6,10-11,14H,4,7-9,12,19H2,1-2H3/t14-/m0/s1
定義日:2021-10-04
最終更新日:2021-11-26
公開日:2021-12-01
識別子（ID）:2-amino-1-[(3S)-3-methyl-4-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepan-1-yl]ethan-1-one
93I
93I
表記:7-methyl-2-morpholin-4-yl-9-[(1~{R})-1-phenylazanylethyl]-3~{H}-pyrido[1,2-a]pyrimidin-4-one
組成式:C21 H24 N4 O2
SMILES:CC(Nc1ccccc1)C1=CC(C)=CN2C1=NC(=CC2=O)N1CCOCC1
InChi:InChI=1S/C21H24N4O2/c1-15-12-18(16(2)22-17-6-4-3-5-7-17)21-23-19(13-20(26)25(21)14-15)24-8-10-27-11-9-24/h3-7,12-14,16,22H,8-11H2,1-2H3/t16-/m1/s1
定義日:2021-10-04
最終更新日:2021-11-26
公開日:2021-12-01
識別子（ID）:(5R)-9-[(1R)-1-anilinoethyl]-7-methyl-2-(morpholin-4-yl)-4H-pyrido[1,2-a]pyrimidin-4-one
95I
95I
表記:N-(benzylcarbamothioyl)-L-histidine
組成式:C14 H16 N4 O2 S
SMILES:O=C(O)C(NC(=S)NCc1ccccc1)Cc1c[NH]cn1
InChi:InChI=1S/C14H16N4O2S/c19-13(20)12(6-11-8-15-9-17-11)18-14(21)16-7-10-4-2-1-3-5-10/h1-5,8-9,12H,6-7H2,(H,15,17)(H,19,20)(H2,16,18,21)/t12-/m0/s1
定義日:2021-10-04
最終更新日:2021-11-26
公開日:2021-12-01
識別子（ID）:N-(benzylcarbamothioyl)-L-histidine
53D
53D
表記:1-cyclopropyl-N-[3-(dimethylamino)propyl]-7-(4-ethylpiperazin-1-yl)-6-fluoranyl-4-oxidanylidene-quinoline-3-carboxamide
組成式:C24 H34 F N5 O2
SMILES:CCN1CCN(CC1)c2cc3N(C=C(C(=O)NCCCN(C)C)C(=O)c3cc2F)C4CC4
InChi:InChI=1S/C24H34FN5O2/c1-4-28-10-12-29(13-11-28)22-15-21-18(14-20(22)25)23(31)19(16-30(21)17-6-7-17)24(32)26-8-5-9-27(2)3/h14-17H,4-13H2,1-3H3,(H,26,32)
定義日:2021-08-19
最終更新日:2021-11-26
公開日:2021-12-01
識別子（ID）:1-cyclopropyl-~{N}-[3-(dimethylamino)propyl]-7-(4-ethylpiperazin-1-yl)-6-fluoranyl-4-oxidanylidene-quinoline-3-carboxamide
H8F
H8F
表記:2-(aminomethyl)-3,5-ditert-butyl-phenol
組成式:C15 H25 N O
SMILES:CC(C)(C)c1cc(O)c(CN)c(c1)C(C)(C)C
InChi:InChI=1S/C15H25NO/c1-14(2,3)10-7-12(15(4,5)6)11(9-16)13(17)8-10/h7-8,17H,9,16H2,1-6H3
定義日:2020-11-25
最終更新日:2021-11-26
公開日:2021-12-01
識別子（ID）:2-(aminomethyl)-3,5-di~{tert}-butyl-phenol
H8O
H8O
表記:(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methanol
組成式:C17 H16 F6 N2 O
SMILES:O[CH]([CH]1CCCCN1)c2cc(nc3c2cccc3C(F)(F)F)C(F)(F)F
InChi:InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2/t12-,15-/m0/s1
定義日:2020-11-27
最終更新日:2021-11-26
公開日:2021-12-01
識別子（ID）:(~{S})-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2~{S})-piperidin-2-yl]methanol
N9B
N9B
表記:1,2,3,9-tetramethoxy-6-methylidene-5~{H}-cyclohepta[a]naphthalen-8-one
組成式:C20 H20 O5
SMILES:COC1=CC=C2C(=CC1=O)C(=C)Cc3cc(OC)c(OC)c(OC)c23
InChi:InChI=1S/C20H20O5/c1-11-8-12-9-17(23-3)19(24-4)20(25-5)18(12)13-6-7-16(22-2)15(21)10-14(11)13/h6-7,9-10H,1,8H2,2-5H3
定義日:2019-11-19
最終更新日:2021-11-26
公開日:2021-12-01
識別子（ID）:1,2,3,9-tetramethoxy-6-methylidene-5~{H}-cyclohepta[a]naphthalen-8-one
6IB
6IB
表記:2-[4-methoxy-3-[[2-methoxy-3-[[2-methoxy-5-[2-(methylamino)ethyl]phenyl]methyl]-5-[2-(methylamino)ethyl]phenyl]methyl]phenyl]-~{N}-methyl-ethanamine
組成式:C32 H45 N3 O3
SMILES:CNCCc1ccc(OC)c(Cc2cc(CCNC)cc(Cc3cc(CCNC)ccc3OC)c2OC)c1
InChi:InChI=1S/C32H45N3O3/c1-33-14-11-23-7-9-30(36-4)26(17-23)21-28-19-25(13-16-35-3)20-29(32(28)38-6)22-27-18-24(12-15-34-2)8-10-31(27)37-5/h7-10,17-20,33-35H,11-16,21-22H2,1-6H3
定義日:2021-09-15
最終更新日:2021-11-26
公開日:2021-12-01
識別子（ID）:2-[4-methoxy-3-[[2-methoxy-3-[[2-methoxy-5-[2-(methylamino)ethyl]phenyl]methyl]-5-[2-(methylamino)ethyl]phenyl]methyl]phenyl]-~{N}-methyl-ethanamine
3I0
3I0
表記:4-amino-5-hydroxynaphthalene-2,7-disulfonic acid
組成式:C10 H9 N O7 S2
SMILES:O=S(=O)(O)c1cc2cc(cc(O)c2c(N)c1)S(=O)(=O)O
InChi:InChI=1S/C10H9NO7S2/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8/h1-4,12H,11H2,(H,13,14,15)(H,16,17,18)
定義日:2021-07-05
最終更新日:2021-11-26
公開日:2021-12-01
識別子（ID）:4-amino-5-hydroxynaphthalene-2,7-disulfonic acid
3IK
3IK
表記:(2~{R})-1-[(2~{R})-1-[(2~{S})-1-[(2~{S})-1-(2-methoxyethoxy)propan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-amine
組成式:C15 H33 N O5
SMILES:COCCOC[CH](C)OC[CH](C)OC[CH](C)OC[CH](C)N
InChi:InChI=1S/C15H33NO5/c1-12(16)8-19-14(3)10-21-15(4)11-20-13(2)9-18-7-6-17-5/h12-15H,6-11,16H2,1-5H3/t12-,13+,14-,15+/m1/s1
定義日:2021-06-25
最終更新日:2021-11-26
公開日:2021-12-01
識別子（ID）:(2~{R})-1-[(2~{R})-1-[(2~{S})-1-[(2~{S})-1-(2-methoxyethoxy)propan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-amine
3IZ
3IZ
表記:(2~{R})-1-[(2~{R})-1-[(2~{R})-1-(2-methoxyethoxy)propan-2-yl]oxypropan-2-yl]oxypropan-2-amine
組成式:C12 H27 N O4
SMILES:COCCOC[CH](C)OC[CH](C)OC[CH](C)N
InChi:InChI=1S/C12H27NO4/c1-10(13)7-16-12(3)9-17-11(2)8-15-6-5-14-4/h10-12H,5-9,13H2,1-4H3/t10-,11-,12-/m1/s1
定義日:2021-06-26
最終更新日:2021-11-26
公開日:2021-12-01
識別子（ID）:(2~{R})-1-[(2~{R})-1-[(2~{R})-1-(2-methoxyethoxy)propan-2-yl]oxypropan-2-yl]oxypropan-2-amine
7YV
7YV
表記:(1S,2S,4R)-N-(2,4,6-trimethylphenyl)bicyclo[2.2.1]heptane-2-carboxamid
組成式:C17 H23 N O
SMILES:Cc1cc(C)c(NC(=O)[CH]2C[CH]3CC[CH]2C3)c(C)c1
InChi:InChI=1S/C17H23NO/c1-10-6-11(2)16(12(3)7-10)18-17(19)15-9-13-4-5-14(15)8-13/h6-7,13-15H,4-5,8-9H2,1-3H3,(H,18,19)/t13-,14+,15+/m1/s1
定義日:2021-11-03
最終更新日:2021-11-26
公開日:2021-12-01
識別子（ID）:(1~{S},2~{S},4~{R})-~{N}-(2,4,6-trimethylphenyl)bicyclo[2.2.1]heptane-2-carboxamide
H8U
H8U
表記:Paraherquamide A
組成式:C28 H35 N3 O5
SMILES:CN1C(=O)[C]23C[CH]4C(C)(C)[C]5(C[C]14CN2CC[C]3(C)O)C(=O)Nc6c7OC=CC(C)(C)Oc7ccc56
InChi:InChI=1S/C28H35N3O5/c1-23(2)10-12-35-20-17(36-23)8-7-16-19(20)29-21(32)27(16)14-26-15-31-11-9-25(5,34)28(31,22(33)30(26)6)13-18(26)24(27,3)4/h7-8,10,12,18,34H,9,11,13-15H2,1-6H3,(H,29,32)/t18-,25+,26+,27+,28-/m0/s1
定義日:2020-11-27
最終更新日:2021-11-19
公開日:2021-11-24
ZOV
ZOV
表記:3-(1,3-benzothiazol-5-yl)-7-(1,3-dimethyl-1H-pyrazol-5-yl)thieno[3,2-c]pyridin-4-amine
組成式:C19 H15 N5 S2
SMILES:Cc1cc(n(C)n1)c1cnc(N)c2c1scc2c1cc2ncsc2cc1
InChi:InChI=1S/C19H15N5S2/c1-10-5-15(24(2)23-10)12-7-21-19(20)17-13(8-25-18(12)17)11-3-4-16-14(6-11)22-9-26-16/h3-9H,1-2H3,(H2,20,21)
別名:GSK'843
定義日:2021-05-18
最終更新日:2021-11-19
公開日:2021-11-24
識別子（ID）:3-(1,3-benzothiazol-5-yl)-7-(1,3-dimethyl-1H-pyrazol-5-yl)thieno[3,2-c]pyridin-4-amine
Z6V
Z6V
表記:Vimseltinib
組成式:C23 H25 N7 O2
SMILES:Cn1cc(cn1)c1nccc(Oc2ccc(nc2C)C2=CN=C(NC(C)C)N(C)C2=O)c1
InChi:InChI=1S/C23H25N7O2/c1-14(2)27-23-25-12-18(22(31)30(23)5)19-6-7-21(15(3)28-19)32-17-8-9-24-20(10-17)16-11-26-29(4)13-16/h6-14H,1-5H3,(H,25,27)
別名:3-methyl-5-(6-methyl-5-{[2-(1-methyl-1H-pyrazol-4-yl)pyridin-4-yl]oxy}pyridin-2-yl)-2-[(propan-2-yl)amino]pyrimidin-4(3H)-one
定義日:2021-04-09
最終更新日:2021-11-19
公開日:2021-11-24
識別子（ID）:3-methyl-5-(6-methyl-5-{[2-(1-methyl-1H-pyrazol-4-yl)pyridin-4-yl]oxy}pyridin-2-yl)-2-[(propan-2-yl)amino]pyrimidin-4(3H)-one
YOD
YOD
表記:(1R,3S,5S,7S)-N-[(1r,4R)-4-aminocyclohexyl]-3-[(methylsulfanyl)methyl]-5-phenyladamantane-1-carboxamide
組成式:C25 H36 N2 O S
SMILES:O=C(NC1CCC(N)CC1)C12CC3CC(CC(CSC)(C3)C1)(C2)c1ccccc1
InChi:InChI=1S/C25H36N2OS/c1-29-17-23-11-18-12-24(14-23,19-5-3-2-4-6-19)16-25(13-18,15-23)22(28)27-21-9-7-20(26)8-10-21/h2-6,18,20-21H,7-17,26H2,1H3,(H,27,28)/t18-,20-,21-,23-,24+,25-/m0/s1
定義日:2021-03-17
最終更新日:2021-11-19
公開日:2021-11-24
識別子（ID）:(1R,3S,5S,7S)-N-[(1r,4R)-4-aminocyclohexyl]-3-[(methylsulfanyl)methyl]-5-phenyladamantane-1-carboxamide
YPM
YPM
表記:(1s,3R,5S,7s)-N-[(1r,4r)-4-aminocyclohexyl]-3,5-diphenyladamantane-1-carboxamide
組成式:C29 H36 N2 O
SMILES:O=C(NC1CCC(N)CC1)C12CC3CC(CC(C3)(C1)c1ccccc1)(C2)c1ccccc1
InChi:InChI=1S/C29H36N2O/c30-24-11-13-25(14-12-24)31-26(32)29-17-21-15-27(19-29,22-7-3-1-4-8-22)18-28(16-21,20-29)23-9-5-2-6-10-23/h1-10,21,24-25H,11-20,30H2,(H,31,32)/t21-,24-,25-,27-,28+,29-
定義日:2021-03-19
最終更新日:2021-11-19
公開日:2021-11-24
識別子（ID）:(1s,3R,5S,7s)-N-[(1r,4r)-4-aminocyclohexyl]-3,5-diphenyladamantane-1-carboxamide
YPS
YPS
表記:(1R,3S,5R,7R)-N-[(1r,4R)-4-aminocyclohexyl]-3-(ethoxymethyl)-5-phenyladamantane-1-carboxamide
組成式:C26 H38 N2 O2
SMILES:O=C(NC1CCC(N)CC1)C12CC3CC(CC(COCC)(C3)C1)(C2)c1ccccc1
InChi:InChI=1S/C26H38N2O2/c1-2-30-18-24-12-19-13-25(15-24,20-6-4-3-5-7-20)17-26(14-19,16-24)23(29)28-22-10-8-21(27)9-11-22/h3-7,19,21-22H,2,8-18,27H2,1H3,(H,28,29)/t19-,21-,22-,24-,25+,26-/m0/s1
定義日:2021-03-19
最終更新日:2021-11-19
公開日:2021-11-24
識別子（ID）:(1R,3S,5R,7R)-N-[(1r,4R)-4-aminocyclohexyl]-3-(ethoxymethyl)-5-phenyladamantane-1-carboxamide
HFX
HFX
表記:1-chloranyl-3-methylsulfinyl-6,7-dihydro-5H-2-benzothiophen-4-one
組成式:C9 H9 Cl O2 S2
SMILES:C[S](=O)c1sc(Cl)c2CCCC(=O)c12
InChi:InChI=1S/C9H9ClO2S2/c1-14(12)9-7-5(8(10)13-9)3-2-4-6(7)11/h2-4H2,1H3/t14-/m0/s1
定義日:2021-01-06
最終更新日:2021-11-19
公開日:2021-11-24
識別子（ID）:1-chloranyl-3-methylsulfinyl-6,7-dihydro-5~{H}-2-benzothiophen-4-one
UOM
UOM
表記:6-(4-{[4-(propan-2-yl)phenyl]acetyl}piperazin-1-yl)pyridine-3-carbonitrile
組成式:C21 H24 N4 O
SMILES:CC(C)c1ccc(cc1)CC(=O)N3CCN(c2ccc(cn2)C#N)CC3
InChi:InChI=1S/C21H24N4O/c1-16(2)19-6-3-17(4-7-19)13-21(26)25-11-9-24(10-12-25)20-8-5-18(14-22)15-23-20/h3-8,15-16H,9-13H2,1-2H3
定義日:2020-05-26
最終更新日:2021-11-19
公開日:2021-11-24
識別子（ID）:6-(4-{[4-(propan-2-yl)phenyl]acetyl}piperazin-1-yl)pyridine-3-carbonitrile
UOP
UOP
表記:4-(6-cyanopyridazin-3-yl)-N-[4-(propan-2-yl)phenyl]-3,4-dihydropyrazine-1(2H)-carboxamide
組成式:C19 H20 N6 O
SMILES:CC(C)c1ccc(cc1)NC(=O)N3C=CN(c2ccc(nn2)C#N)CC3
InChi:InChI=1S/C19H20N6O/c1-14(2)15-3-5-16(6-4-15)21-19(26)25-11-9-24(10-12-25)18-8-7-17(13-20)22-23-18/h3-9,11,14H,10,12H2,1-2H3,(H,21,26)
定義日:2020-05-26
最終更新日:2021-11-19
公開日:2021-11-24
識別子（ID）:4-(6-cyanopyridazin-3-yl)-N-[4-(propan-2-yl)phenyl]-3,4-dihydropyrazine-1(2H)-carboxamide
UOS
UOS
表記:1-[4-(5-chloropyrazin-2-yl)piperazin-1-yl]-2-[4-(propan-2-yl)phenyl]ethan-1-one
組成式:C19 H23 Cl N4 O
SMILES:c1(cnc(cn1)N3CCN(C(Cc2ccc(cc2)C(C)C)=O)CC3)Cl
InChi:InChI=1S/C19H23ClN4O/c1-14(2)16-5-3-15(4-6-16)11-19(25)24-9-7-23(8-10-24)18-13-21-17(20)12-22-18/h3-6,12-14H,7-11H2,1-2H3
定義日:2020-05-26
最終更新日:2021-11-19
公開日:2021-11-24
識別子（ID）:1-[4-(5-chloropyrazin-2-yl)piperazin-1-yl]-2-[4-(propan-2-yl)phenyl]ethan-1-one
S8W
S8W
表記:~{N}-[2-[(1~{R},2~{R})-2-(aminomethyl)cyclopropyl]-5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]ethanamide
組成式:C22 H24 N8 O
SMILES:CC(=O)Nc1cc(Nc2cc(NC3CC3)n4ncc(C#N)c4n2)ccc1[CH]5C[CH]5CN
InChi:InChI=1S/C22H24N8O/c1-12(31)26-19-7-16(4-5-17(19)18-6-13(18)9-23)27-20-8-21(28-15-2-3-15)30-22(29-20)14(10-24)11-25-30/h4-5,7-8,11,13,15,18,28H,2-3,6,9,23H2,1H3,(H,26,31)(H,27,29)/t13-,18+/m0/s1
定義日:2020-11-11
最終更新日:2021-11-19
公開日:2021-11-24
識別子（ID）:~{N}-[2-[(1~{R},2~{R})-2-(aminomethyl)cyclopropyl]-5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]ethanamide
S92
S92
表記:7-(cyclopropylamino)-5-(5-(6-oxo-1,6-dihydropyridin-3-yl)-1-(2-(piperidin-1-yl)ethyl)-1H-1,2,3-triazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
組成式:C24 H26 N10 O
SMILES:O=C1NC=C(C=C1)c2n(CCN3CCCCC3)nnc2c4cc(NC5CC5)n6ncc(C#N)c6n4
InChi:InChI=1S/C24H26N10O/c25-13-17-15-27-34-20(28-18-5-6-18)12-19(29-24(17)34)22-23(16-4-7-21(35)26-14-16)33(31-30-22)11-10-32-8-2-1-3-9-32/h4,7,12,14-15,18,28H,1-3,5-6,8-11H2,(H,26,35)
定義日:2020-11-11
最終更新日:2021-11-19
公開日:2021-11-24
識別子（ID）:7-(cyclopropylamino)-5-[5-(6-oxidanylidene-1~{H}-pyridin-3-yl)-1-(2-piperidin-1-ylethyl)-1,2,3-triazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile
S95
S95
表記:isoquinoline-5-sulfonic acid
組成式:C9 H7 N O3 S
SMILES:O[S](=O)(=O)c1cccc2cnccc12
InChi:InChI=1S/C9H7NO3S/c11-14(12,13)9-3-1-2-7-6-10-5-4-8(7)9/h1-6H,(H,11,12,13)
定義日:2020-11-12
最終更新日:2021-11-19
公開日:2021-11-24
識別子（ID）:isoquinoline-5-sulfonic acid

222415

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