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P9K
P9K
表記:N-Methyl-N-(2-{[2-(2-oxo-2,3-dihydro-1H-indol-5-ylamino)-5-trifluoromethyl-pyrimidin-4-ylamino]-methyl}-phenyl)-methanesulfonamide
組成式:C22 H19 F3 N6 O3 S
SMILES:CN(c1ccccc1C=Nc2nc(Nc3ccc4NC(=O)Cc4c3)ncc2C(F)(F)F)[S](C)(=O)=O
InChi:InChI=1S/C22H19F3N6O3S/c1-31(35(2,33)34)18-6-4-3-5-13(18)11-26-20-16(22(23,24)25)12-27-21(30-20)28-15-7-8-17-14(9-15)10-19(32)29-17/h3-9,11-12H,10H2,1-2H3,(H,29,32)(H,27,28,30)/b26-11+
定義日:2020-04-20
最終更新日:2021-02-05
公開日:2021-02-10
識別子（ID）:~{N}-methyl-~{N}-[2-[(~{E})-[2-[(2-oxidanylidene-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]iminomethyl]phenyl]methanesulfonamide
Q2H
Q2H
表記:~{N}-methyl-~{N}-[3-[(~{E})-[2-phenylazanyl-5-(trifluoromethyl)pyrimidin-4-yl]iminomethyl]pyridin-2-yl]methanesulfonamide
組成式:C19 H17 F3 N6 O2 S
SMILES:CN(c1ncccc1C=Nc2nc(Nc3ccccc3)ncc2C(F)(F)F)[S](C)(=O)=O
InChi:InChI=1S/C19H17F3N6O2S/c1-28(31(2,29)30)17-13(7-6-10-23-17)11-24-16-15(19(20,21)22)12-25-18(27-16)26-14-8-4-3-5-9-14/h3-12H,1-2H3,(H,25,26,27)/b24-11+
定義日:2020-05-07
最終更新日:2021-02-05
公開日:2021-02-10
識別子（ID）:~{N}-methyl-~{N}-[3-[(~{E})-[2-phenylazanyl-5-(trifluoromethyl)pyrimidin-4-yl]iminomethyl]pyridin-2-yl]methanesulfonamide
QJN
QJN
表記:(1~{R},2~{S},4~{R},5~{S},6~{R})-6-[(2~{S},3~{R},4~{R},5~{S},6~{R})-5-heptoxy-6-(hydroxymethyl)-3,4-bis(oxidanyl)oxan-2-yl]oxy-5-(hydroxymethyl)cyclohexane-1,2,4-triol
組成式:C20 H38 O10
SMILES:CCCCCCCO[CH]1[CH](O)[CH](O)[CH](O[CH]1CO)O[CH]2[CH](O)[CH](O)C[CH](O)[CH]2CO
InChi:InChI=1S/C20H38O10/c1-2-3-4-5-6-7-28-19-14(10-22)29-20(17(27)16(19)26)30-18-11(9-21)12(23)8-13(24)15(18)25/h11-27H,2-10H2,1H3/t11-,12+,13-,14+,15+,16+,17+,18+,19+,20+/m0/s1
定義日:2020-06-18
最終更新日:2021-02-05
公開日:2021-02-10
識別子（ID）:(1~{R},2~{S},4~{R},5~{S},6~{R})-6-[(2~{S},3~{R},4~{R},5~{S},6~{R})-5-heptoxy-6-(hydroxymethyl)-3,4-bis(oxidanyl)oxan-2-yl]oxy-5-(hydroxymethyl)cyclohexane-1,2,4-triol
Q6N
Q6N
表記:2-[[5-(2,6-dimethoxyphenyl)-1-[4-[3-(dimethylamino)propyl-methyl-carbamoyl]-2-propan-2-yl-phenyl]pyrazol-3-yl]carbonylamino]adamantane-2-carboxylic acid
組成式:C39 H51 N5 O6
SMILES:COc1cccc(OC)c1c2cc(nn2c3ccc(cc3C(C)C)C(=O)N(C)CCCN(C)C)C(=O)NC4(C5CC6CC(C5)CC4C6)C(O)=O
InChi:InChI=1S/C39H51N5O6/c1-23(2)29-21-26(37(46)43(5)15-9-14-42(3)4)12-13-31(29)44-32(35-33(49-6)10-8-11-34(35)50-7)22-30(41-44)36(45)40-39(38(47)48)27-17-24-16-25(19-27)20-28(39)18-24/h8,10-13,21-25,27-28H,9,14-20H2,1-7H3,(H,40,45)(H,47,48)/t24-,25+,27-,28+,39-
定義日:2020-05-26
最終更新日:2021-02-05
公開日:2021-02-10
識別子（ID）:2-[[5-(2,6-dimethoxyphenyl)-1-[4-[3-(dimethylamino)propyl-methyl-carbamoyl]-2-propan-2-yl-phenyl]pyrazol-3-yl]carbonylamino]adamantane-2-carboxylic acid
Q6Q
Q6Q
表記:2-[[1-(7-chloranylquinolin-4-yl)-5-(2,6-dimethoxyphenyl)pyrazol-3-yl]carbonylamino]adamantane-2-carboxylic acid
組成式:C32 H31 Cl N4 O5
SMILES:COc1cccc(OC)c1c2cc(nn2c3ccnc4cc(Cl)ccc34)C(=O)NC5(C6CC7CC(C6)CC5C7)C(O)=O
InChi:InChI=1S/C32H31ClN4O5/c1-41-27-4-3-5-28(42-2)29(27)26-16-24(36-37(26)25-8-9-34-23-15-21(33)6-7-22(23)25)30(38)35-32(31(39)40)19-11-17-10-18(13-19)14-20(32)12-17/h3-9,15-20H,10-14H2,1-2H3,(H,35,38)(H,39,40)/t17-,18+,19-,20+,32-
定義日:2020-05-26
最終更新日:2021-02-05
公開日:2021-02-10
識別子（ID）:2-[[1-(7-chloranylquinolin-4-yl)-5-(2,6-dimethoxyphenyl)pyrazol-3-yl]carbonylamino]adamantane-2-carboxylic acid
EWO
EWO
表記:(4R)-4-(4-fluorophenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine
組成式:C12 H12 F N3
SMILES:Fc1ccc(cc1)[CH]2NCCc3[nH]cnc23
InChi:InChI=1S/C12H12FN3/c13-9-3-1-8(2-4-9)11-12-10(5-6-14-11)15-7-16-12/h1-4,7,11,14H,5-6H2,(H,15,16)/t11-/m1/s1
定義日:2020-02-12
最終更新日:2021-02-05
公開日:2021-02-10
識別子（ID）:(4~{R})-4-(4-fluorophenyl)-4,5,6,7-tetrahydro-1~{H}-imidazo[4,5-c]pyridine
GE0
GE0
表記:[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3R)-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-[2-(2-oxidanylideneheptadecylsulfanyl)ethylamino]propyl]amino]butyl] hydrogen phosphate
組成式:C38 H68 N7 O17 P3 S
SMILES:CCCCCCCCCCCCCCCC(=O)CSCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
InChi:InChI=1S/C38H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(46)23-66-21-20-40-29(47)18-19-41-36(50)33(49)38(2,3)24-59-65(56,57)62-64(54,55)58-22-28-32(61-63(51,52)53)31(48)37(60-28)45-26-44-30-34(39)42-25-43-35(30)45/h25-26,28,31-33,37,48-49H,4-24H2,1-3H3,(H,40,47)(H,41,50)(H,54,55)(H,56,57)(H2,39,42,43)(H2,51,52,53)/t28-,31-,32-,33+,37-/m1/s1
定義日:2020-08-20
最終更新日:2021-02-05
公開日:2021-02-10
識別子（ID）:[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3~{R})-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-[2-(2-oxidanylideneheptadecylsulfanyl)ethylamino]propyl]amino]butyl] hydrogen phosphate
16M
16M
表記:(ethylsulfanyl)benzene
組成式:C8 H10 S
SMILES:ethyl phenyl sulfide
InChi:InChI=1S/C8H10S/c1-2-9-8-6-4-3-5-7-8/h3-7H,2H2,1H3
別名:ethy lphenyl sulfide
定義日:2012-10-22
最終更新日:2021-02-02
公開日:2013-10-30
識別子（ID）:(ethylsulfanyl)benzene
VK4
VK4
表記:(4R)-6-[(2,5-dichloro-3-{[(2R,4R)-1-(cyclopentanecarbonyl)-2-methylpiperidin-4-yl]oxy}phenyl)amino]-6-oxo-4-phenylhexanoic acid
組成式:C30 H36 Cl2 N2 O5
SMILES:c1(cc(Cl)cc(c1Cl)OC2CC(N(CC2)C(C3CCCC3)=O)C)NC(=O)CC(c4ccccc4)CCC(O)=O
InChi:InChI=1S/C30H36Cl2N2O5/c1-19-15-24(13-14-34(19)30(38)21-9-5-6-10-21)39-26-18-23(31)17-25(29(26)32)33-27(35)16-22(11-12-28(36)37)20-7-3-2-4-8-20/h2-4,7-8,17-19,21-22,24H,5-6,9-16H2,1H3,(H,33,35)(H,36,37)/t19-,22-,24-/m1/s1
定義日:2020-08-19
最終更新日:2021-01-29
公開日:2021-02-03
識別子（ID）:(4R)-6-[(2,5-dichloro-3-{[(2R,4R)-1-(cyclopentanecarbonyl)-2-methylpiperidin-4-yl]oxy}phenyl)amino]-6-oxo-4-phenylhexanoic acid
XWS
XWS
表記:(2R,4R)-1-phenylhexahydropyrimidine-2,4-diol
組成式:C10 H14 N2 O2
SMILES:N1(CCC(NC1O)O)c2ccccc2
InChi:InChI=1S/C10H14N2O2/c13-9-6-7-12(10(14)11-9)8-4-2-1-3-5-8/h1-5,9-11,13-14H,6-7H2/t9-,10-/m1/s1
定義日:2021-01-18
最終更新日:2021-01-29
公開日:2021-02-03
識別子（ID）:(2R,4R)-1-phenylhexahydropyrimidine-2,4-diol
XY4
XY4
表記:N-phenyl-N'-propan-2-ylurea
組成式:C10 H14 N2 O
SMILES:N(C(=O)Nc1ccccc1)C(C)C
InChi:InChI=1S/C10H14N2O/c1-8(2)11-10(13)12-9-6-4-3-5-7-9/h3-8H,1-2H3,(H2,11,12,13)
定義日:2021-01-19
最終更新日:2021-01-29
公開日:2021-02-03
識別子（ID）:N-phenyl-N'-propan-2-ylurea
K7Z
K7Z
表記:(2~{S})-2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-3-methyl-butanoic acid
組成式:C14 H18 Cl N O3 S
SMILES:CC(C)[CH](NC(=O)CCSc1ccc(Cl)cc1)C(O)=O
InChi:InChI=1S/C14H18ClNO3S/c1-9(2)13(14(18)19)16-12(17)7-8-20-11-5-3-10(15)4-6-11/h3-6,9,13H,7-8H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1
定義日:2019-05-02
最終更新日:2021-01-29
公開日:2021-02-03
識別子（ID）:(2~{S})-2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-3-methyl-butanoic acid
X51
X51
表記:1-[(4-aminobutyl)amino]ethane-1,1-diol
組成式:C6 H16 N2 O2
SMILES:CC(O)(NCCCCN)O
InChi:InChI=1S/C6H16N2O2/c1-6(9,10)8-5-3-2-4-7/h8-10H,2-5,7H2,1H3
定義日:2020-11-30
最終更新日:2021-01-29
公開日:2021-02-03
識別子（ID）:1-[(4-aminobutyl)amino]ethane-1,1-diol
X54
X54
表記:1-({4-[(3-aminopropyl)amino]butyl}amino)ethane-1,1-diol
組成式:C9 H23 N3 O2
SMILES:C(CCNCCCCNC(C)(O)O)N
InChi:InChI=1S/C9H23N3O2/c1-9(13,14)12-8-3-2-6-11-7-4-5-10/h11-14H,2-8,10H2,1H3
定義日:2020-11-30
最終更新日:2021-01-29
公開日:2021-02-03
識別子（ID）:1-({4-[(3-aminopropyl)amino]butyl}amino)ethane-1,1-diol
X5A
X5A
表記:N-(4-aminobutyl)acetamide
組成式:C6 H14 N2 O
SMILES:CC(NCCCCN)=O
InChi:InChI=1S/C6H14N2O/c1-6(9)8-5-3-2-4-7/h2-5,7H2,1H3,(H,8,9)
別名:N-Acetylputrescine
定義日:2020-11-30
最終更新日:2021-01-29
公開日:2021-02-03
識別子（ID）:N-(4-aminobutyl)acetamide
GXR
GXR
表記:(8~{S},9~{R},10~{S},11~{S},13~{S},14~{S},16~{S},17~{R})-9-chloranyl-10,13,16-trimethyl-11,17-bis(oxidanyl)-17-(2-oxidanylethanoyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
組成式:C22 H29 Cl O5
SMILES:C[CH]1C[CH]2[CH]3CCC4=CC(=O)C=C[C]4(C)[C]3(Cl)[CH](O)C[C]2(C)[C]1(O)C(=O)CO
InChi:InChI=1S/C22H29ClO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1
定義日:2020-10-06
最終更新日:2021-01-29
公開日:2021-02-03
識別子（ID）:(8~{S},9~{R},10~{S},11~{S},13~{S},14~{S},16~{S},17~{R})-9-chloranyl-10,13,16-trimethyl-11,17-bis(oxidanyl)-17-(2-oxidanylethanoyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
JVK
JVK
表記:(2~{S})-2-[2-(4-chlorophenyl)sulfanylethanoylamino]-3-methyl-butanoic acid
組成式:C13 H16 Cl N O3 S
SMILES:CC(C)[CH](NC(=O)CSc1ccc(Cl)cc1)C(O)=O
InChi:InChI=1S/C13H16ClNO3S/c1-8(2)12(13(17)18)15-11(16)7-19-10-5-3-9(14)4-6-10/h3-6,8,12H,7H2,1-2H3,(H,15,16)(H,17,18)/t12-/m0/s1
定義日:2019-04-03
最終更新日:2021-01-29
公開日:2021-02-03
識別子（ID）:(2~{S})-2-[2-(4-chlorophenyl)sulfanylethanoylamino]-3-methyl-butanoic acid
U57
U57
表記:(2R)-2-[(2-amino-7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylhexan-1-ol
組成式:C14 H20 F N5 O
SMILES:C(CC)CC(CO)(C)Nc2c1c(cc(cn1)F)nc(n2)N
InChi:InChI=1S/C14H20FN5O/c1-3-4-5-14(2,8-21)20-12-11-10(18-13(16)19-12)6-9(15)7-17-11/h6-7,21H,3-5,8H2,1-2H3,(H3,16,18,19,20)/t14-/m1/s1
定義日:2020-04-22
最終更新日:2021-01-29
公開日:2021-02-03
識別子（ID）:(2R)-2-[(2-amino-7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylhexan-1-ol
X9D
X9D
表記:4-[(E)-({1-carboxy-2-[(3R)-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl]ethan-1-id-1-yl}iminio)methyl]-2-methyl-5-[(phosphonooxy)methyl]pyridin-1-ium-3-olate
組成式:C19 H20 N3 O9 P
SMILES:C(c1c[nH+]c(c(c1[C@H]=[NH+][C-](CC3(O)c2ccccc2NC3=O)C(O)=O)[O-])C)OP(O)(=O)O
InChi:InChI=1S/C19H20N3O9P/c1-10-16(23)12(11(7-20-10)9-31-32(28,29)30)8-21-15(17(24)25)6-19(27)13-4-2-3-5-14(13)22-18(19)26/h2-5,7-8,21,23,27H,6,9H2,1H3,(H,22,26)(H,24,25)(H2,28,29,30)/b21-8+/t19-/m1/s1
定義日:2020-12-07
最終更新日:2021-01-29
公開日:2021-02-03
識別子（ID）:4-[(E)-({1-carboxy-2-[(3R)-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl]ethan-1-id-1-yl}iminio)methyl]-2-methyl-5-[(phosphonooxy)methyl]pyridin-1-ium-3-olate
O2E
O2E
表記:(2~{S},3~{R})-2-[(2~{S},3~{R})-1-[(2~{R})-2-azanyl-3-oxidanylidene-propoxy]-3-oxidanyl-1-oxidanylidene-butan-2-yl]-4-[(3~{S},5~{S})-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid
組成式:C25 H32 N4 O9 S
SMILES:C[CH](O)[CH]([CH]1N=C([CH](S[CH]2CN[CH](C2)C(=O)Nc3cccc(c3)C(O)=O)[CH]1C)C(O)=O)C(=O)OC[CH](N)C=O
InChi:InChI=1S/C25H32N4O9S/c1-11-19(18(12(2)31)25(37)38-10-14(26)9-30)29-20(24(35)36)21(11)39-16-7-17(27-8-16)22(32)28-15-5-3-4-13(6-15)23(33)34/h3-6,9,11-12,14,16-19,21,27,31H,7-8,10,26H2,1-2H3,(H,28,32)(H,33,34)(H,35,36)/t11-,12-,14+,16+,17+,18-,19-,21+/m1/s1
定義日:2020-01-21
最終更新日:2021-01-29
公開日:2021-02-03
識別子（ID）:(2~{S},3~{R})-2-[(2~{S},3~{R})-1-[(2~{R})-2-azanyl-3-oxidanylidene-propoxy]-3-oxidanyl-1-oxidanylidene-butan-2-yl]-4-[(3~{S},5~{S})-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid
O3B
O3B
表記:(4-sulfamoylphenyl)boronic acid
組成式:C6 H8 B N O4 S
SMILES:N[S](=O)(=O)c1ccc(cc1)B(O)O
InChi:InChI=1S/C6H8BNO4S/c8-13(11,12)6-3-1-5(2-4-6)7(9)10/h1-4,9-10H,(H2,8,11,12)
定義日:2020-01-22
最終更新日:2021-01-29
公開日:2021-02-03
識別子（ID）:(4-sulfamoylphenyl)boronic acid
KK9
KK9
表記:N-[3-(4-chloranylphenoxy)-4-methyl-phenyl]propanamide
組成式:C16 H16 Cl N O2
SMILES:CCC(=O)Nc1ccc(C)c(Oc2ccc(Cl)cc2)c1
InChi:InChI=1S/C16H16ClNO2/c1-3-16(19)18-13-7-4-11(2)15(10-13)20-14-8-5-12(17)6-9-14/h4-10H,3H2,1-2H3,(H,18,19)
定義日:2020-07-30
最終更新日:2021-01-29
公開日:2021-02-03
識別子（ID）:~{N}-[3-(4-chloranylphenoxy)-4-methyl-phenyl]propanamide
H6X
H6X
表記:5-[2-(3,5-dimethoxyphenyl)ethyl]-N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine
組成式:C31 H42 N6 O3
SMILES:COc1cc(CCc2cnc(Nc3ccc(N4CCC(CC4)N5CCN(C)CC5)c(OC)c3)nc2)cc(OC)c1
InChi:InChI=1S/C31H42N6O3/c1-35-13-15-36(16-14-35)26-9-11-37(12-10-26)29-8-7-25(19-30(29)40-4)34-31-32-21-24(22-33-31)6-5-23-17-27(38-2)20-28(18-23)39-3/h7-8,17-22,26H,5-6,9-16H2,1-4H3,(H,32,33,34)
定義日:2020-11-20
最終更新日:2021-01-29
公開日:2021-02-03
識別子（ID）:5-[2-(3,5-dimethoxyphenyl)ethyl]-~{N}-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine
QBN
QBN
表記:2-[4-[(~{Z})-1,2-diphenylbut-1-enyl]phenoxy]-~{N}-methyl-ethanamine
組成式:C25 H27 N O
SMILES:CCC(c1ccccc1)=C(c2ccccc2)c3ccc(OCCNC)cc3
InChi:InChI=1S/C25H27NO/c1-3-24(20-10-6-4-7-11-20)25(21-12-8-5-9-13-21)22-14-16-23(17-15-22)27-19-18-26-2/h4-17,26H,3,18-19H2,1-2H3/b25-24-
定義日:2020-06-02
最終更新日:2021-01-29
公開日:2021-02-03
識別子（ID）:2-[4-[(~{Z})-1,2-diphenylbut-1-enyl]phenoxy]-~{N}-methyl-ethanamine
KM3
KM3
表記:{N-(4-{bis[(pyridin-2-yl-kappaN)methyl]amino-kappaN}butyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide}iron(3+)
組成式:C26 H36 Fe N6 O2 S
SMILES:O=C1NC2C(N1)C(SC2)CCCCC(NCCCC[N+]35[Fe]([n+]4ccccc4C3)[n+]6ccccc6C5)=O
InChi:InChI=1S/C26H36N6O2S.Fe/c33-24(12-2-1-11-23-25-22(19-35-23)30-26(34)31-25)29-15-7-8-16-32(17-20-9-3-5-13-27-20)18-21-10-4-6-14-28-21
定義日:2020-01-31
最終更新日:2021-01-29
公開日:2021-02-03
識別子（ID）:{N-(4-{bis[(pyridin-2-yl-kappaN)methyl]amino-kappaN}butyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide}iron(3+)

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件を2024-07-31に公開中

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