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O67
O67
表記:N-(5-bromo-2-{2-oxo-2-[(1-propanoylazetidin-3-yl)amino]ethoxy}phenyl)-3-methyl-1,2-oxazole-5-carboxamide
組成式:C19 H21 Br N4 O5
SMILES:CCC(=O)N1CC(C1)NC(COc2ccc(Br)cc2NC(=O)c3cc(C)no3)=O
InChi:InChI=1S/C19H21BrN4O5/c1-3-18(26)24-8-13(9-24)21-17(25)10-28-15-5-4-12(20)7-14(15)22-19(27)16-6-11(2)23-29-16/h4-7,13H,3,8-10H2,1-2H3,(H,21,25)(H,22,27)
定義日:2019-06-12
最終更新日:2019-08-23
公開日:2019-08-28
識別子（ID）:N-(5-bromo-2-{2-oxo-2-[(1-propanoylazetidin-3-yl)amino]ethoxy}phenyl)-3-methyl-1,2-oxazole-5-carboxamide
KVT
KVT
表記:~{N}-[3-(azepan-1-ylsulfonyl)-4-methyl-phenyl]-2-[4,4-dimethyl-2,5-bis(oxidanylidene)imidazolidin-1-yl]ethanamide
組成式:C20 H28 N4 O5 S
SMILES:Cc1ccc(NC(=O)CN2C(=O)NC(C)(C)C2=O)cc1[S](=O)(=O)N3CCCCCC3
InChi:InChI=1S/C20H28N4O5S/c1-14-8-9-15(12-16(14)30(28,29)23-10-6-4-5-7-11-23)21-17(25)13-24-18(26)20(2,3)22-19(24)27/h8-9,12H,4-7,10-11,13H2,1-3H3,(H,21,25)(H,22,27)
定義日:2019-07-01
最終更新日:2019-08-16
公開日:2019-08-21
識別子（ID）:~{N}-[3-(azepan-1-ylsulfonyl)-4-methyl-phenyl]-2-[4,4-dimethyl-2,5-bis(oxidanylidene)imidazolidin-1-yl]ethanamide
B5O
B5O
表記:(6R)-1-[3,5-bis(fluoranyl)-4-[2-fluoranyl-5-(hydroxymethyl)phenyl]phenyl]-6-propan-2-yl-6,7-dihydro-5H-benzotriazol-4-one
組成式:C22 H20 F3 N3 O2
SMILES:CC(C)[CH]1CC(=O)c2nnn(c3cc(F)c(c(F)c3)c4cc(CO)ccc4F)c2C1
InChi:InChI=1S/C22H20F3N3O2/c1-11(2)13-6-19-22(20(30)7-13)26-27-28(19)14-8-17(24)21(18(25)9-14)15-5-12(10-29)3-4-16(15)23/h3-5,8-9,11,13,29H,6-7,10H2,1-2H3/t13-/m1/s1
定義日:2019-01-17
最終更新日:2019-08-16
公開日:2019-08-21
識別子（ID）:(6~{R})-1-[3,5-bis(fluoranyl)-4-[2-fluoranyl-5-(hydroxymethyl)phenyl]phenyl]-6-propan-2-yl-6,7-dihydro-5~{H}-benzotriazol-4-one
B5X
B5X
表記:(6R)-1-[4-[3-(dimethylamino)phenyl]-3,5-bis(fluoranyl)phenyl]-6-propan-2-yl-6,7-dihydro-5H-benzotriazol-4-one
組成式:C23 H24 F2 N4 O
SMILES:CC(C)[CH]1CC(=O)c2nnn(c3cc(F)c(c(F)c3)c4cccc(c4)N(C)C)c2C1
InChi:InChI=1S/C23H24F2N4O/c1-13(2)15-9-20-23(21(30)10-15)26-27-29(20)17-11-18(24)22(19(25)12-17)14-6-5-7-16(8-14)28(3)4/h5-8,11-13,15H,9-10H2,1-4H3/t15-/m1/s1
定義日:2019-01-17
最終更新日:2019-08-16
公開日:2019-08-21
識別子（ID）:(6~{R})-1-[4-[3-(dimethylamino)phenyl]-3,5-bis(fluoranyl)phenyl]-6-propan-2-yl-6,7-dihydro-5~{H}-benzotriazol-4-one
O0G
O0G
表記:(2S)-2-[(5-chloro-3-fluoropyridin-2-yl)amino]propan-1-ol
組成式:C8 H10 Cl F N2 O
SMILES:n1c(c(cc(c1)Cl)F)NC(C)CO
InChi:InChI=1S/C8H10ClFN2O/c1-5(4-13)12-8-7(10)2-6(9)3-11-8/h2-3,5,13H,4H2,1H3,(H,11,12)/t5-/m0/s1
定義日:2019-06-04
最終更新日:2019-08-16
公開日:2019-08-21
識別子（ID）:(2S)-2-[(5-chloro-3-fluoropyridin-2-yl)amino]propan-1-ol
O0M
O0M
表記:1-{[4-(propan-2-yl)phenyl]methyl}piperidin-4-ol
組成式:C15 H23 N O
SMILES:c1c(C(C)C)ccc(c1)CN2CCC(O)CC2
InChi:InChI=1S/C15H23NO/c1-12(2)14-5-3-13(4-6-14)11-16-9-7-15(17)8-10-16/h3-6,12,15,17H,7-11H2,1-2H3
定義日:2019-06-04
最終更新日:2019-08-16
公開日:2019-08-21
識別子（ID）:1-{[4-(propan-2-yl)phenyl]methyl}piperidin-4-ol
O0V
O0V
表記:(2S)-2-[(3-fluoropyridin-2-yl)(methyl)amino]propan-1-ol
組成式:C9 H13 F N2 O
SMILES:n1c(N(C(C)CO)C)c(ccc1)F
InChi:InChI=1S/C9H13FN2O/c1-7(6-13)12(2)9-8(10)4-3-5-11-9/h3-5,7,13H,6H2,1-2H3/t7-/m0/s1
定義日:2019-06-04
最終更新日:2019-08-16
公開日:2019-08-21
識別子（ID）:(2S)-2-[(3-fluoropyridin-2-yl)(methyl)amino]propan-1-ol
JKN
JKN
表記:6,8-bis(fluoranyl)-2-[4-(2-oxidanylpropan-2-yl)phenyl]-3~{H}-quinazolin-4-one
組成式:C17 H14 F2 N2 O2
SMILES:CC(C)(O)c1ccc(cc1)C2=Nc3c(F)cc(F)cc3C(=O)N2
InChi:InChI=1S/C17H14F2N2O2/c1-17(2,23)10-5-3-9(4-6-10)15-20-14-12(16(22)21-15)7-11(18)8-13(14)19/h3-8,23H,1-2H3,(H,20,21,22)
定義日:2019-03-08
最終更新日:2019-08-09
公開日:2019-08-14
識別子（ID）:6,8-bis(fluoranyl)-2-[4-(2-oxidanylpropan-2-yl)phenyl]-3~{H}-quinazolin-4-one
B9L
B9L
表記:N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-Nalpha-methyl-L-phenylalaninamide
組成式:C21 H25 N3 O2
SMILES:N(C(C(=O)NC(Cc2c1c(cccc1)nc2)CO)Cc3ccccc3)C
InChi:InChI=1S/C21H25N3O2/c1-22-20(11-15-7-3-2-4-8-15)21(26)24-17(14-25)12-16-13-23-19-10-6-5-9-18(16)19/h2-10,13,17,20,22-23,25H,11-12,14H2,1H3,(H,24,26)/t17-,20-/m0/s1
定義日:2019-01-29
最終更新日:2019-08-02
公開日:2019-08-07
識別子（ID）:N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-Nalpha-methyl-L-phenylalaninamide
B9O
B9O
表記:N-[(2S)-1-(1-benzothiophen-3-yl)-3-hydroxypropan-2-yl]-N~2~-methyl-L-valinamide
組成式:C17 H24 N2 O2 S
SMILES:N(C(C(=O)NC(Cc2c1ccccc1sc2)CO)C(C)C)C
InChi:InChI=1S/C17H24N2O2S/c1-11(2)16(18-3)17(21)19-13(9-20)8-12-10-22-15-7-5-4-6-14(12)15/h4-7,10-11,13,16,18,20H,8-9H2,1-3H3,(H,19,21)/t13-,16-/m0/s1
定義日:2019-01-29
最終更新日:2019-08-02
公開日:2019-08-07
識別子（ID）:N-[(2S)-1-(1-benzothiophen-3-yl)-3-hydroxypropan-2-yl]-N~2~-methyl-L-valinamide
B9R
B9R
表記:N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-N~2~-methyl-L-valinamide
組成式:C17 H25 N3 O2
SMILES:N(C)C(C(NC(Cc2c1c(cccc1)nc2)CO)=O)C(C)C
InChi:InChI=1S/C17H25N3O2/c1-11(2)16(18-3)17(22)20-13(10-21)8-12-9-19-15-7-5-4-6-14(12)15/h4-7,9,11,13,16,18-19,21H,8,10H2,1-3H3,(H,20,22)/t13-,16-/m0/s1
定義日:2019-01-29
最終更新日:2019-08-02
公開日:2019-08-07
識別子（ID）:N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-N~2~-methyl-L-valinamide
B9U
B9U
表記:(2S)-2-hydroxy-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-methylbutanamide
組成式:C16 H22 N2 O3
SMILES:c1cccc2c1c(cn2)CC(NC(C(O)C(C)C)=O)CO
InChi:InChI=1S/C16H22N2O3/c1-10(2)15(20)16(21)18-12(9-19)7-11-8-17-14-6-4-3-5-13(11)14/h3-6,8,10,12,15,17,19-20H,7,9H2,1-2H3,(H,18,21)/t12-,15-/m0/s1
定義日:2019-01-29
最終更新日:2019-08-02
公開日:2019-08-07
識別子（ID）:(2S)-2-hydroxy-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-methylbutanamide
J3G
J3G
表記:2-hydroxypropane-1,3-diyl dibutanoate
組成式:C11 H20 O5
SMILES:CCCC(OCC(COC(=O)CCC)O)=O
InChi:InChI=1S/C11H20O5/c1-3-5-10(13)15-7-9(12)8-16-11(14)6-4-2/h9,12H,3-8H2,1-2H3
定義日:2018-08-06
最終更新日:2019-08-02
公開日:2019-08-07
識別子（ID）:2-hydroxypropane-1,3-diyl dibutanoate
J3J
J3J
表記:1,3-dihydroxypropan-2-yl butanoate
組成式:C7 H14 O4
SMILES:OCC(CO)OC(CCC)=O
InChi:InChI=1S/C7H14O4/c1-2-3-7(10)11-6(4-8)5-9/h6,8-9H,2-5H2,1H3
定義日:2018-08-06
最終更新日:2019-08-02
公開日:2019-08-07
識別子（ID）:1,3-dihydroxypropan-2-yl butanoate
NTG
NTG
表記:5-(1,4-oxazepan-4-yl)pyridine-2-carbonitrile
組成式:C11 H13 N3 O
SMILES:N#Cc2ncc(N1CCCOCC1)cc2
InChi:InChI=1S/C11H13N3O/c12-8-10-2-3-11(9-13-10)14-4-1-6-15-7-5-14/h2-3,9H,1,4-7H2
定義日:2019-05-28
最終更新日:2019-08-02
公開日:2019-08-07
識別子（ID）:5-(1,4-oxazepan-4-yl)pyridine-2-carbonitrile
JKQ
JKQ
表記:(2~{R})-2-[[6-ethyl-5-(1~{H}-indol-5-yl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid
組成式:C19 H18 N4 O2 S
SMILES:CCc1sc2ncnc(N[CH](C)C(O)=O)c2c1c3ccc4[nH]ccc4c3
InChi:InChI=1S/C19H18N4O2S/c1-3-14-15(12-4-5-13-11(8-12)6-7-20-13)16-17(23-10(2)19(24)25)21-9-22-18(16)26-14/h4-10,20H,3H2,1-2H3,(H,24,25)(H,21,22,23)/t10-/m1/s1
定義日:2019-03-08
最終更新日:2019-08-02
公開日:2019-08-07
識別子（ID）:(2~{R})-2-[[6-ethyl-5-(1~{H}-indol-5-yl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid
JL5
JL5
表記:(2~{R})-2-[5-[3-chloranyl-2-methyl-5-(4-methylpiperazin-1-yl)-4-oxidanyl-phenyl]-6-ethyl-thieno[2,3-d]pyrimidin-4-yl]oxy-3-phenyl-propanoic acid
組成式:C29 H31 Cl N4 O4 S
SMILES:CCc1sc2ncnc(O[CH](Cc3ccccc3)C(O)=O)c2c1c4cc(N5CCN(C)CC5)c(O)c(Cl)c4C
InChi:InChI=1S/C29H31ClN4O4S/c1-4-22-23(19-15-20(26(35)25(30)17(19)2)34-12-10-33(3)11-13-34)24-27(31-16-32-28(24)39-22)38-21(29(36)37)14-18-8-6-5-7-9-18/h5-9,15-16,21,35H,4,10-14H2,1-3H3,(H,36,37)/t21-/m1/s1
定義日:2019-03-09
最終更新日:2019-08-02
公開日:2019-08-07
識別子（ID）:(2~{R})-2-[5-[3-chloranyl-2-methyl-5-(4-methylpiperazin-1-yl)-4-oxidanyl-phenyl]-6-ethyl-thieno[2,3-d]pyrimidin-4-yl]oxy-3-phenyl-propanoic acid
JL8
JL8
表記:(2~{R})-2-[5-(3-chloranyl-2-methyl-4-oxidanyl-phenyl)-6-ethyl-thieno[2,3-d]pyrimidin-4-yl]oxy-3-phenyl-propanoic acid
組成式:C24 H21 Cl N2 O4 S
SMILES:CCc1sc2ncnc(O[CH](Cc3ccccc3)C(O)=O)c2c1c4ccc(O)c(Cl)c4C
InChi:InChI=1S/C24H21ClN2O4S/c1-3-18-19(15-9-10-16(28)21(25)13(15)2)20-22(26-12-27-23(20)32-18)31-17(24(29)30)11-14-7-5-4-6-8-14/h4-10,12,17,28H,3,11H2,1-2H3,(H,29,30)/t17-/m1/s1
定義日:2019-03-09
最終更新日:2019-08-02
公開日:2019-08-07
識別子（ID）:(2~{R})-2-[5-(3-chloranyl-2-methyl-4-oxidanyl-phenyl)-6-ethyl-thieno[2,3-d]pyrimidin-4-yl]oxy-3-phenyl-propanoic acid
JLB
JLB
表記:(2~{R})-2-[6-ethyl-5-(1~{H}-indol-5-yl)thieno[2,3-d]pyrimidin-4-yl]oxypropanoic acid
組成式:C19 H17 N3 O3 S
SMILES:CCc1sc2ncnc(O[CH](C)C(O)=O)c2c1c3ccc4[nH]ccc4c3
InChi:InChI=1S/C19H17N3O3S/c1-3-14-15(12-4-5-13-11(8-12)6-7-20-13)16-17(25-10(2)19(23)24)21-9-22-18(16)26-14/h4-10,20H,3H2,1-2H3,(H,23,24)/t10-/m1/s1
定義日:2019-03-09
最終更新日:2019-08-02
公開日:2019-08-07
識別子（ID）:(2~{R})-2-[6-ethyl-5-(1~{H}-indol-5-yl)thieno[2,3-d]pyrimidin-4-yl]oxypropanoic acid
JLE
JLE
表記:(2~{R})-2-[[6-ethyl-5-(1~{H}-indol-4-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid
組成式:C25 H22 N4 O2 S
SMILES:CCc1sc2ncnc(N[CH](Cc3ccccc3)C(O)=O)c2c1c4cccc5[nH]ccc45
InChi:InChI=1S/C25H22N4O2S/c1-2-20-21(17-9-6-10-18-16(17)11-12-26-18)22-23(27-14-28-24(22)32-20)29-19(25(30)31)13-15-7-4-3-5-8-15/h3-12,14,19,26H,2,13H2,1H3,(H,30,31)(H,27,28,29)/t19-/m1/s1
定義日:2019-03-09
最終更新日:2019-08-02
公開日:2019-08-07
識別子（ID）:(2~{R})-2-[[6-ethyl-5-(1~{H}-indol-4-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid
JLH
JLH
表記:(2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-ethyl-thieno[2,3-d]pyrimidin-4-yl]oxy-3-phenyl-propanoic acid
組成式:C31 H35 Cl N4 O4 S
SMILES:CCc1sc2ncnc(O[CH](Cc3ccccc3)C(O)=O)c2c1c4ccc(OCCN5CCN(C)CC5)c(Cl)c4C
InChi:InChI=1S/C31H35ClN4O4S/c1-4-25-26(22-10-11-23(28(32)20(22)2)39-17-16-36-14-12-35(3)13-15-36)27-29(33-19-34-30(27)41-25)40-24(31(37)38)18-21-8-6-5-7-9-21/h5-11,19,24H,4,12-18H2,1-3H3,(H,37,38)/t24-/m1/s1
定義日:2019-03-09
最終更新日:2019-08-02
公開日:2019-08-07
識別子（ID）:(2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-ethyl-thieno[2,3-d]pyrimidin-4-yl]oxy-3-phenyl-propanoic acid
JLK
JLK
表記:(2~{R})-2-[[6-ethyl-5-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid
組成式:C24 H23 N3 O2 S
SMILES:CCc1sc2ncnc(N[CH](Cc3ccccc3)C(O)=O)c2c1c4ccccc4C
InChi:InChI=1S/C24H23N3O2S/c1-3-19-20(17-12-8-7-9-15(17)2)21-22(25-14-26-23(21)30-19)27-18(24(28)29)13-16-10-5-4-6-11-16/h4-12,14,18H,3,13H2,1-2H3,(H,28,29)(H,25,26,27)/t18-/m1/s1
定義日:2019-03-11
最終更新日:2019-08-02
公開日:2019-08-07
識別子（ID）:(2~{R})-2-[[6-ethyl-5-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid
JOK
JOK
表記:~{N}-[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]-3-phenyl-propanamide
組成式:C13 H14 N2 O3
SMILES:O=C(CCc1ccccc1)N[CH]2CC(=O)NC2=O
InChi:InChI=1S/C13H14N2O3/c16-11(7-6-9-4-2-1-3-5-9)14-10-8-12(17)15-13(10)18/h1-5,10H,6-8H2,(H,14,16)(H,15,17,18)/t10-/m0/s1
定義日:2019-03-14
最終更新日:2019-08-02
公開日:2019-08-07
識別子（ID）:~{N}-[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]-3-phenyl-propanamide
NW4
NW4
表記:3-cyclohexyl-1-(morpholin-4-yl)propan-1-one
組成式:C13 H23 N O2
SMILES:N1(CCOCC1)C(=O)CCC2CCCCC2
InChi:InChI=1S/C13H23NO2/c15-13(14-8-10-16-11-9-14)7-6-12-4-2-1-3-5-12/h12H,1-11H2
定義日:2019-05-28
最終更新日:2019-08-02
公開日:2019-08-07
識別子（ID）:3-cyclohexyl-1-(morpholin-4-yl)propan-1-one
K5H
K5H
表記:(2~{R})-2-azanyl-3-[3,3,3-tris(fluoranyl)-2,2-bis(oxidanyl)propyl]sulfanyl-propanoic acid
組成式:C6 H10 F3 N O4 S
SMILES:N[CH](CSCC(O)(O)C(F)(F)F)C(O)=O
InChi:InChI=1S/C6H10F3NO4S/c7-6(8,9)5(13,14)2-15-1-3(10)4(11)12/h3,13-14H,1-2,10H2,(H,11,12)/t3-/m0/s1
定義日:2019-04-26
最終更新日:2019-07-26
公開日:2019-07-31
識別子（ID）:(2~{R})-2-azanyl-3-[3,3,3-tris(fluoranyl)-2,2-bis(oxidanyl)propyl]sulfanyl-propanoic acid

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