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JSK
JSK
表記:(2~{S},3~{S},4~{R})-2-[[4-[4-[2-[2-(2-azanylidenehydrazinyl)ethoxy]ethoxy]phenyl]-1,2,3-triazol-1-yl]methyl]pyrrolidine-3,4-diol
組成式:C17 H25 N7 O4
SMILES:O[CH]1CN[CH](Cn2cc(nn2)c3ccc(OCCOCCNN=N)cc3)[CH]1O
InChi:InChI=1S/C17H25N7O4/c18-22-20-5-6-27-7-8-28-13-3-1-12(2-4-13)14-10-24(23-21-14)11-15-17(26)16(25)9-19-15/h1-4,10,15-17,19,25-26H,5-9,11H2,(H2,18,20)/t15-,16+,17-/m0/s1
定義日:2019-03-22
最終更新日:2019-06-28
公開日:2019-07-03
識別子（ID）:(2~{S},3~{S},4~{R})-2-[[4-[4-[2-[2-(2-azanylidenehydrazinyl)ethoxy]ethoxy]phenyl]-1,2,3-triazol-1-yl]methyl]pyrrolidine-3,4-diol
JTA
JTA
表記:4-hydroxy-8-nitroquinoline-3-carboxylic acid
組成式:C10 H6 N2 O5
SMILES:c2cc(c1c(c(c(C(O)=O)cn1)O)c2)[N+](=O)[O-]
InChi:InChI=1S/C10H6N2O5/c13-9-5-2-1-3-7(12(16)17)8(5)11-4-6(9)10(14)15/h1-4H,(H,11,13)(H,14,15)
定義日:2018-09-21
最終更新日:2019-06-28
公開日:2019-07-03
識別子（ID）:4-hydroxy-8-nitroquinoline-3-carboxylic acid
JUE
JUE
表記:~{N}-[(1~{R})-1-(4-methoxyphenyl)-2-oxidanylidene-2-[(4-propan-2-ylphenyl)amino]ethyl]-2-oxidanylidene-3~{H}-pyridine-5-carboxamide
組成式:C24 H25 N3 O4
SMILES:COc1ccc(cc1)[CH](NC(=O)C2=CCC(=O)N=C2)C(=O)Nc3ccc(cc3)C(C)C
InChi:InChI=1S/C24H25N3O4/c1-15(2)16-4-9-19(10-5-16)26-24(30)22(17-6-11-20(31-3)12-7-17)27-23(29)18-8-13-21(28)25-14-18/h4-12,14-15,22H,13H2,1-3H3,(H,26,30)(H,27,29)/t22-/m1/s1
定義日:2019-03-28
最終更新日:2019-06-28
公開日:2019-07-03
識別子（ID）:~{N}-[(1~{R})-1-(4-methoxyphenyl)-2-oxidanylidene-2-[(4-propan-2-ylphenyl)amino]ethyl]-2-oxidanylidene-3~{H}-pyridine-5-carboxamide
JUH
JUH
表記:(2~{R})-2-(4-ethylsulfonylphenyl)-~{N}-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]-2-(2-phenylethanoylamino)ethanamide
組成式:C27 H24 F6 N2 O5 S
SMILES:CC[S](=O)(=O)c1ccc(cc1)[CH](NC(=O)Cc2ccccc2)C(=O)Nc3ccc(cc3)C(O)(C(F)(F)F)C(F)(F)F
InChi:InChI=1S/C27H24F6N2O5S/c1-2-41(39,40)21-14-8-18(9-15-21)23(35-22(36)16-17-6-4-3-5-7-17)24(37)34-20-12-10-19(11-13-20)25(38,26(28,29)30)27(31,32)33/h3-15,23,38H,2,16H2,1H3,(H,34,37)(H,35,36)/t23-/m1/s1
定義日:2019-03-29
最終更新日:2019-06-28
公開日:2019-07-03
識別子（ID）:(2~{R})-2-(4-ethylsulfonylphenyl)-~{N}-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]-2-(2-phenylethanoylamino)ethanamide
JUN
JUN
表記:(2~{R})-2-acetamido-2-(4-ethylsulfonylphenyl)-~{N}-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]ethanamide
組成式:C21 H20 F6 N2 O5 S
SMILES:CC[S](=O)(=O)c1ccc(cc1)[CH](NC(C)=O)C(=O)Nc2ccc(cc2)C(O)(C(F)(F)F)C(F)(F)F
InChi:InChI=1S/C21H20F6N2O5S/c1-3-35(33,34)16-10-4-13(5-11-16)17(28-12(2)30)18(31)29-15-8-6-14(7-9-15)19(32,20(22,23)24)21(25,26)27/h4-11,17,32H,3H2,1-2H3,(H,28,30)(H,29,31)/t17-/m1/s1
定義日:2019-03-29
最終更新日:2019-06-28
公開日:2019-07-03
識別子（ID）:(2~{R})-2-acetamido-2-(4-ethylsulfonylphenyl)-~{N}-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]ethanamide
JWW
JWW
表記:2-heptylquinoline-3,4-diol
組成式:C16 H21 N O2
SMILES:CCCCCCCc1nc2ccccc2c(O)c1O
InChi:InChI=1S/C16H21NO2/c1-2-3-4-5-6-11-14-16(19)15(18)12-9-7-8-10-13(12)17-14/h7-10,19H,2-6,11H2,1H3,(H,17,18)
定義日:2019-04-09
最終更新日:2019-06-28
公開日:2019-07-03
識別子（ID）:2-heptylquinoline-3,4-diol
K8K
K8K
表記:~{N}-[(3~{S})-7,9-bis(fluoranyl)-2-oxidanylidene-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-3-(phenylmethyl)-1~{H}-1,2,4-triazole-5-carboxamide
組成式:C20 H17 F2 N5 O2
SMILES:Fc1cc(F)c2NC(=O)[CH](CCc2c1)NC(=O)c3[nH]nc(Cc4ccccc4)n3
InChi:InChI=1S/C20H17F2N5O2/c21-13-9-12-6-7-15(19(28)25-17(12)14(22)10-13)23-20(29)18-24-16(26-27-18)8-11-4-2-1-3-5-11/h1-5,9-10,15H,6-8H2,(H,23,29)(H,25,28)(H,24,26,27)/t15-/m0/s1
定義日:2019-05-02
最終更新日:2019-06-28
公開日:2019-07-03
識別子（ID）:~{N}-[(3~{S})-7,9-bis(fluoranyl)-2-oxidanylidene-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-3-(phenylmethyl)-1~{H}-1,2,4-triazole-5-carboxamide
K8V
K8V
表記:4-[(4-carboxybutanoyl)amino]benzene-1,2-dicarboxylic acid
組成式:C13 H13 N O7
SMILES:c1(NC(CCCC(=O)O)=O)ccc(c(c1)C(O)=O)C(O)=O
InChi:InChI=1S/C13H13NO7/c15-10(2-1-3-11(16)17)14-7-4-5-8(12(18)19)9(6-7)13(20)21/h4-6H,1-3H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)
定義日:2018-11-09
最終更新日:2019-06-28
公開日:2019-07-03
識別子（ID）:4-[(4-carboxybutanoyl)amino]benzene-1,2-dicarboxylic acid
K8Y
K8Y
表記:4-[(3-carboxypropanoyl)amino]benzene-1,2-dicarboxylic acid
組成式:C12 H11 N O7
SMILES:c1c(cc(C(O)=O)c(C(O)=O)c1)NC(CCC(O)=O)=O
InChi:InChI=1S/C12H11NO7/c14-9(3-4-10(15)16)13-6-1-2-7(11(17)18)8(5-6)12(19)20/h1-2,5H,3-4H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)
定義日:2018-11-09
最終更新日:2019-06-28
公開日:2019-07-03
識別子（ID）:4-[(3-carboxypropanoyl)amino]benzene-1,2-dicarboxylic acid
KAK
KAK
表記:3'-deoxy-guanosine-5'-monophosphate
組成式:C10 H14 N5 O7 P
SMILES:NC1=NC(=O)c2ncn([CH]3O[CH](CO[P](O)(O)=O)C[CH]3O)c2N1
InChi:InChI=1S/C10H14N5O7P/c11-10-13-7-6(8(17)14-10)12-3-15(7)9-5(16)1-4(22-9)2-21-23(18,19)20/h3-5,9,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,9+/m0/s1
定義日:2019-05-08
最終更新日:2019-06-28
公開日:2019-07-03
識別子（ID）:[(2~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-3~{H}-purin-9-yl)-4-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
KFY
KFY
表記:9-[(2E)-but-2-en-1-yl]-8-[(3,4,5-trimethoxyphenyl)methyl]-9H-purin-6-amine
組成式:C19 H23 N5 O3
SMILES:c12ncnc(c1nc(n2CC=CC)Cc3cc(OC)c(OC)c(c3)OC)N
InChi:InChI=1S/C19H23N5O3/c1-5-6-7-24-15(23-16-18(20)21-11-22-19(16)24)10-12-8-13(25-2)17(27-4)14(9-12)26-3/h5-6,8-9,11H,7,10H2,1-4H3,(H2,20,21,22)/b6-5+
定義日:2018-12-03
最終更新日:2019-06-28
公開日:2019-07-03
識別子（ID）:9-[(2E)-but-2-en-1-yl]-8-[(3,4,5-trimethoxyphenyl)methyl]-9H-purin-6-amine
CV9
CV9
表記:(2~{R},3~{R},5~{S},6~{E},8~{E},10~{Z},12~{S},13~{R},16~{Z},18~{E},20~{Z},22~{E},24~{R},25~{S},26~{E},28~{Z})-13-[(2~{S},3~{S},5~{S})-3,5-bis(oxidanyl)hexan-2-yl]-25-[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4-dimethoxy-6-methyl-5-oxidanyl-oxan-2-yl]oxy-3-methoxy-2,12,22,24-tetramethyl-5-oxidanyl-14,32-dioxa-33-azabicyclo[28.2.1]tritriaconta-1(33),6,8,10,16,18,20,22,26,28,30-undecaen-15-one
組成式:C49 H71 N O12
SMILES:CO[CH]1C[CH](O)C=CC=CC=C[CH](C)[CH](OC(=O)C=CC=CC=CC(=C[CH](C)[CH](O[CH]2O[CH](C)[CH](O)[CH](OC)[CH]2OC)C=CC=Cc3coc(n3)[CH]1C)C)[CH](C)[CH](O)C[CH](C)O
InChi:InChI=1S/C49H71NO12/c1-31-21-15-11-14-18-26-43(54)62-45(35(5)40(53)28-34(4)51)32(2)22-16-12-13-17-24-39(52)29-42(56-8)36(6)48-50-38(30-59-48)23-19-20-25-41(33(3)27-31)61-49-47(58-10)46(57-9)44(55)37(7)60-49/h11-27,30,32-37,39-42,44-47,49,51-53,55H,28-29H2,1-10H3/b13-12+,14-11+,21-15-,22-16-,23-19-,24-17+,25-20+,26-18-,31-27+/t32-,33+,34-,35-,36+,37+,39+,40-,41-,42+,44+,45+,46-,47+,49-/m0/s1
定義日:2019-02-19
最終更新日:2019-06-28
公開日:2019-07-03
識別子（ID）:(2~{R},3~{R},5~{S},6~{E},8~{E},10~{Z},12~{S},13~{R},16~{Z},18~{E},20~{Z},22~{E},24~{R},25~{S},26~{E},28~{Z})-13-[(2~{S},3~{S},5~{S})-3,5-bis(oxidanyl)hexan-2-yl]-25-[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4-dimethoxy-6-methyl-5-oxidanyl-oxan-2-yl]oxy-3-methoxy-2,12,22,24-tetramethyl-5-oxidanyl-14,32-dioxa-33-azabicyclo[28.2.1]tritriaconta-1(33),6,8,10,16,18,20,22,26,28,30-undecaen-15-one
H3W
H3W
表記:bisphenol-B
組成式:C16 H18 O2
SMILES:CCC(C)(c1ccc(O)cc1)c2ccc(O)cc2
InChi:InChI=1S/C16H18O2/c1-3-16(2,12-4-8-14(17)9-5-12)13-6-10-15(18)11-7-13/h4-11,17-18H,3H2,1-2H3
定義日:2018-11-15
最終更新日:2019-06-28
公開日:2019-07-03
識別子（ID）:4-[2-(4-hydroxyphenyl)butan-2-yl]phenol
H3Z
H3Z
表記:4-propan-2-ylphenol
組成式:C9 H12 O
SMILES:CC(C)c1ccc(O)cc1
InChi:InChI=1S/C9H12O/c1-7(2)8-3-5-9(10)6-4-8/h3-7,10H,1-2H3
定義日:2018-11-15
最終更新日:2019-06-28
公開日:2019-07-03
識別子（ID）:4-propan-2-ylphenol
H4Q
H4Q
表記:4-[(2~{R})-butan-2-yl]phenol
組成式:C10 H14 O
SMILES:CC[CH](C)c1ccc(O)cc1
InChi:InChI=1S/C10H14O/c1-3-8(2)9-4-6-10(11)7-5-9/h4-8,11H,3H2,1-2H3/t8-/m1/s1
定義日:2018-11-16
最終更新日:2019-06-28
公開日:2019-07-03
識別子（ID）:4-[(2~{R})-butan-2-yl]phenol
NBM
NBM
表記:6-{[(4-nitrophenyl)methyl]sulfanyl}-9-beta-D-ribofuranosyl-9H-purine
組成式:C17 H17 N5 O6 S
SMILES:c1cc([N+](=O)[O-])ccc1CSc2ncnc3c2ncn3C4C(O)C(C(CO)O4)O
InChi:InChI=1S/C17H17N5O6S/c23-5-11-13(24)14(25)17(28-11)21-8-20-12-15(21)18-7-19-16(12)29-6-9-1-3-10(4-2-9)22(26)27/h1-4,7-8,11,13-14,17,23-25H,5-6H2/t11-,13-,14-,17-/m1/s1
定義日:2019-03-21
最終更新日:2019-06-28
公開日:2019-07-03
識別子（ID）:6-{[(4-nitrophenyl)methyl]sulfanyl}-9-beta-D-ribofuranosyl-9H-purine
LKD
LKD
表記:3-chloro-4,7-difluoro-N-{[2-methoxy-5-(pyridin-4-yl)phenyl]methyl}-N-[trans-4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
組成式:C29 H28 Cl F2 N3 O2 S
SMILES:C5(NC)CCC(N(C(=O)c2c(Cl)c1c(c(ccc1F)F)s2)Cc3c(ccc(c3)c4ccncc4)OC)CC5
InChi:InChI=1S/C29H28ClF2N3O2S/c1-33-20-4-6-21(7-5-20)35(29(36)28-26(30)25-22(31)8-9-23(32)27(25)38-28)16-19-15-18(3-10-24(19)37-2)17-11-13-34-14-12-17/h3,8-15,20-21,33H,4-7,16H2,1-2H3/t20-,21-
定義日:2019-02-27
最終更新日:2019-06-28
公開日:2019-07-03
識別子（ID）:3-chloro-4,7-difluoro-N-{[2-methoxy-5-(pyridin-4-yl)phenyl]methyl}-N-[trans-4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
8DZ
8DZ
表記:(1,4-diazepane-1,4-diyl)di(propane-3,1-diyl) bis(3,4,5-trimethoxybenzoate)
組成式:C31 H44 N2 O10
SMILES:COc3cc(C(OCCCN2CCCN(CCCOC(=O)c1cc(c(c(c1)OC)OC)OC)CC2)=O)cc(c3OC)OC
InChi:InChI=1S/C31H44N2O10/c1-36-24-18-22(19-25(37-2)28(24)40-5)30(34)42-16-8-12-32-10-7-11-33(15-14-32)13-9-17-43-31(35)23-20-26(38-3)29(41-6)27(21-23)39-4/h18-21H,7-17H2,1-6H3
定義日:2019-03-21
最終更新日:2019-06-28
公開日:2019-07-03
識別子（ID）:(1,4-diazepane-1,4-diyl)di(propane-3,1-diyl) bis(3,4,5-trimethoxybenzoate)
NQJ
NQJ
表記:methyl N-(5-{[2-chloro-5-(trifluoromethyl)phenyl]sulfamoyl}-4-methylthiophene-2-carbonyl)-D-phenylalaninate
組成式:C23 H20 Cl F3 N2 O5 S2
SMILES:COC(C(Cc1ccccc1)NC(c3cc(C)c(S(Nc2c(ccc(c2)C(F)(F)F)Cl)(=O)=O)s3)=O)=O
InChi:InChI=1S/C23H20ClF3N2O5S2/c1-13-10-19(20(30)28-18(21(31)34-2)11-14-6-4-3-5-7-14)35-22(13)36(32,33)29-17-12-15(23(25,26)27)8-9-16(17)24/h3-10,12,18,29H,11H2,1-2H3,(H,28,30)/t18-/m1/s1
定義日:2019-05-24
最終更新日:2019-06-28
公開日:2019-07-03
識別子（ID）:methyl N-(5-{[2-chloro-5-(trifluoromethyl)phenyl]sulfamoyl}-4-methylthiophene-2-carbonyl)-D-phenylalaninate
9S0
9S0
表記:(4R)-6-amino-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-3-propyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
組成式:C17 H17 N5 O5
SMILES:O2c3c(C(c1cc(OC)c(c(c1)N(=O)=O)O)C(=C2N)C#N)c(CCC)nn3
InChi:InChI=1S/C17H17N5O5/c1-3-4-10-14-13(9(7-18)16(19)27-17(14)21-20-10)8-5-11(22(24)25)15(23)12(6-8)26-2/h5-6,13,23H,3-4,19H2,1-2H3,(H,20,21)/t13-/m0/s1
定義日:2018-07-05
最終更新日:2019-06-28
公開日:2019-07-03
識別子（ID）:(4R)-6-amino-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-3-propyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
ML7
ML7
表記:N'-(phenylsulfonyl)[1,1'-biphenyl]-3-carbohydrazide
組成式:C19 H16 N2 O3 S
SMILES:C(c1cccc(c1)c2ccccc2)(NNS(=O)(c3ccccc3)=O)=O
InChi:InChI=1S/C19H16N2O3S/c22-19(20-21-25(23,24)18-12-5-2-6-13-18)17-11-7-10-16(14-17)15-8-3-1-4-9-15/h1-14,21H,(H,20,22)
定義日:2019-04-10
最終更新日:2019-06-28
公開日:2019-07-03
識別子（ID）:N'-(phenylsulfonyl)[1,1'-biphenyl]-3-carbohydrazide
MLS
MLS
表記:2-fluoro-3-methyl-N'-[(naphthalen-2-yl)sulfonyl]benzohydrazide
組成式:C18 H15 F N2 O3 S
SMILES:c2(cc1ccccc1cc2)S(NNC(c3c(c(C)ccc3)F)=O)(=O)=O
InChi:InChI=1S/C18H15FN2O3S/c1-12-5-4-8-16(17(12)19)18(22)20-21-25(23,24)15-10-9-13-6-2-3-7-14(13)11-15/h2-11,21H,1H3,(H,20,22)
定義日:2019-04-10
最終更新日:2019-06-28
公開日:2019-07-03
識別子（ID）:2-fluoro-3-methyl-N'-[(naphthalen-2-yl)sulfonyl]benzohydrazide
MLV
MLV
表記:2-fluoro-N'-(phenylsulfonyl)[1,1'-biphenyl]-3-carbohydrazide
組成式:C19 H15 F N2 O3 S
SMILES:C(c1cccc(c1F)c2ccccc2)(NNS(=O)(c3ccccc3)=O)=O
InChi:InChI=1S/C19H15FN2O3S/c20-18-16(14-8-3-1-4-9-14)12-7-13-17(18)19(23)21-22-26(24,25)15-10-5-2-6-11-15/h1-13,22H,(H,21,23)
定義日:2019-04-10
最終更新日:2019-06-28
公開日:2019-07-03
識別子（ID）:2-fluoro-N'-(phenylsulfonyl)[1,1'-biphenyl]-3-carbohydrazide
MNJ
MNJ
表記:4-fluoro-N'-(phenylsulfonyl)[1,1'-biphenyl]-3-carbohydrazide
組成式:C19 H15 F N2 O3 S
SMILES:c1c(cccc1)c2ccc(F)c(c2)C(NNS(=O)(c3ccccc3)=O)=O
InChi:InChI=1S/C19H15FN2O3S/c20-18-12-11-15(14-7-3-1-4-8-14)13-17(18)19(23)21-22-26(24,25)16-9-5-2-6-10-16/h1-13,22H,(H,21,23)
定義日:2019-04-10
最終更新日:2019-06-28
公開日:2019-07-03
識別子（ID）:4-fluoro-N'-(phenylsulfonyl)[1,1'-biphenyl]-3-carbohydrazide
MQJ
MQJ
表記:2-fluoro-N'-[(naphthalen-2-yl)sulfonyl]benzohydrazide
組成式:C17 H13 F N2 O3 S
SMILES:C(=O)(c1ccccc1F)NNS(=O)(=O)c3cc2ccccc2cc3
InChi:InChI=1S/C17H13FN2O3S/c18-16-8-4-3-7-15(16)17(21)19-20-24(22,23)14-10-9-12-5-1-2-6-13(12)11-14/h1-11,20H,(H,19,21)
定義日:2019-04-10
最終更新日:2019-06-28
公開日:2019-07-03
識別子（ID）:2-fluoro-N'-[(naphthalen-2-yl)sulfonyl]benzohydrazide

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件を2024-07-17に公開中

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