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9X5
9X5
表記:5-methyl-7~{H}-benzo[d][2]benzazepine
組成式:C15 H13 N
SMILES:CC1=NCc2ccccc2c3ccccc13
InChi:InChI=1S/C15H13N/c1-11-13-7-4-5-9-15(13)14-8-3-2-6-12(14)10-16-11/h2-9H,10H2,1H3
定義日:2017-07-21
最終更新日:2018-05-25
公開日:2018-05-30
識別子(ID):5-methyl-7~{H}-benzo[d][2]benzazepine
A57
A57
表記:1-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-2,6-di(propan-2-yl)pyridin-1-ium
組成式:C17 H26 N3
SMILES:CC(C)c1cc(C)cc([n+]1CCc2cncn2)C(C)C
InChi:InChI=1S/C17H26N3/c1-12(2)16-8-14(5)9-17(13(3)4)20(16)7-6-15-10-18-11-19-15/h8-13H,6-7H2,1-5H3,(H,18,19)/q+1
定義日:2017-07-06
最終更新日:2018-05-25
公開日:2018-05-30
識別子(ID):1-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-2,6-di(propan-2-yl)pyridin-1-ium
9A5
9A5
表記:(2~{S})-2-azanyl-~{N}-[6-[(6-chloranyl-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-3-(1~{H}-indol-3-yl)propanamide
組成式:C30 H36 Cl N5 O
SMILES:N[CH](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCNc3c4CCCCc4nc5cc(Cl)ccc35
InChi:InChI=1S/C30H36ClN5O/c31-21-13-14-24-28(18-21)36-27-12-6-4-10-23(27)29(24)33-15-7-1-2-8-16-34-30(37)25(32)17-20-19-35-26-11-5-3-9-22(20)26/h3,5,9,11,13-14,18-19,25,35H,1-2,4,6-8,10,12,15-17,32H2,(H,33,36)(H,34,37)/t25-/m0/s1
定義日:2017-05-02
最終更新日:2018-05-25
公開日:2018-05-30
識別子(ID):(2~{S})-2-azanyl-~{N}-[6-[(6-chloranyl-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-3-(1~{H}-indol-3-yl)propanamide
9AE
9AE
表記:(2~{S})-6-methyl-~{N}-propan-2-yl-heptan-2-amine
組成式:C11 H25 N
SMILES:CC(C)CCC[CH](C)NC(C)C
InChi:InChI=1S/C11H25N/c1-9(2)7-6-8-11(5)12-10(3)4/h9-12H,6-8H2,1-5H3/t11-/m0/s1
定義日:2017-05-03
最終更新日:2018-05-25
公開日:2018-05-30
識別子(ID):(2~{S})-6-methyl-~{N}-propan-2-yl-heptan-2-amine
9AK
9AK
表記:N1-(2-hydroxyethyl)-2-methyl-1,2-propanediamine
組成式:C6 H16 N2 O
SMILES:CC(C)(N)CNCCO
InChi:InChI=1S/C6H16N2O/c1-6(2,7)5-8-3-4-9/h8-9H,3-5,7H2,1-2H3
定義日:2017-05-03
最終更新日:2018-05-25
公開日:2018-05-30
識別子(ID):2-[(2-azanyl-2-methyl-propyl)amino]ethanol
9CK
9CK
表記:1-[(4-aminophenyl)methyl]-3-[2-[2-(2-bromophenyl)pyrazolidin-1-yl]-2-oxidanylidene-ethyl]urea
組成式:C19 H22 Br N5 O2
SMILES:Nc1ccc(CNC(=O)NCC(=O)N2CCCN2c3ccccc3Br)cc1
InChi:InChI=1S/C19H22BrN5O2/c20-16-4-1-2-5-17(16)24-10-3-11-25(24)18(26)13-23-19(27)22-12-14-6-8-15(21)9-7-14/h1-2,4-9H,3,10-13,21H2,(H2,22,23,27)
定義日:2017-05-07
最終更新日:2018-05-25
公開日:2018-05-30
識別子(ID):1-[(4-aminophenyl)methyl]-3-[2-[2-(2-bromophenyl)pyrazolidin-1-yl]-2-oxidanylidene-ethyl]urea
9EN
9EN
表記:~{N}-[[(5~{S})-3-(3-fluoranyl-4-thiomorpholin-4-yl-phenyl)-2-oxidanylidene-1,3-oxazolidin-5-yl]methyl]ethanamide
組成式:C16 H20 F N3 O3 S
SMILES:CC(=O)NC[CH]1CN(C(=O)O1)c2ccc(N3CCSCC3)c(F)c2
InChi:InChI=1S/C16H20FN3O3S/c1-11(21)18-9-13-10-20(16(22)23-13)12-2-3-15(14(17)8-12)19-4-6-24-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s1
定義日:2017-05-12
最終更新日:2018-05-25
公開日:2018-05-30
識別子(ID):~{N}-[[(5~{S})-3-(3-fluoranyl-4-thiomorpholin-4-yl-phenyl)-2-oxidanylidene-1,3-oxazolidin-5-yl]methyl]ethanamide
9HB
9HB
表記:Dimethyl fumarate
組成式:C6 H10 O4
SMILES:COC(=O)CCC(=O)OC
InChi:InChI=1S/C6H10O4/c1-9-5(7)3-4-6(8)10-2/h3-4H2,1-2H3
定義日:2017-05-19
最終更新日:2018-05-25
公開日:2018-05-30
識別子(ID):dimethyl butanedioate
BA8
BA8
表記:4-[2-(2-chlorophenyl)pyrazol-3-yl]-6-(2-pyridin-2-ylethyl)benzene-1,3-diol
組成式:C22 H18 Cl N3 O2
SMILES:Oc1cc(O)c(cc1CCc2ccccn2)c3ccnn3c4ccccc4Cl
InChi:InChI=1S/C22H18ClN3O2/c23-18-6-1-2-7-20(18)26-19(10-12-25-26)17-13-15(21(27)14-22(17)28)8-9-16-5-3-4-11-24-16/h1-7,10-14,27-28H,8-9H2
定義日:2017-09-29
最終更新日:2018-05-25
公開日:2018-05-30
識別子(ID):4-[2-(2-chlorophenyl)pyrazol-3-yl]-6-(2-pyridin-2-ylethyl)benzene-1,3-diol
BAW
BAW
表記:4-ethyl-6-[4-(2-fluorophenyl)-3-methyl-1~{H}-pyrazol-5-yl]benzene-1,3-diol
組成式:C18 H17 F N2 O2
SMILES:CCc1cc(c(O)cc1O)c2[nH]nc(C)c2c3ccccc3F
InChi:InChI=1S/C18H17FN2O2/c1-3-11-8-13(16(23)9-15(11)22)18-17(10(2)20-21-18)12-6-4-5-7-14(12)19/h4-9,22-23H,3H2,1-2H3,(H,20,21)
定義日:2017-09-29
最終更新日:2018-05-25
公開日:2018-05-30
識別子(ID):4-ethyl-6-[4-(2-fluorophenyl)-3-methyl-1~{H}-pyrazol-5-yl]benzene-1,3-diol
94X
94X
表記:(2Z,4S)-5-(4-bromophenyl)-4-hydroxy-2-methylpent-2-enoic acid
組成式:C12 H13 Br O3
SMILES:Brc1ccc(cc1)CC(O)[C@H]=C(C(O)=O)C
InChi:InChI=1S/C12H13BrO3/c1-8(12(15)16)6-11(14)7-9-2-4-10(13)5-3-9/h2-6,11,14H,7H2,1H3,(H,15,16)/b8-6-/t11-/m1/s1
定義日:2017-12-21
最終更新日:2018-05-25
公開日:2018-05-30
識別子(ID):(2Z,4S)-5-(4-bromophenyl)-4-hydroxy-2-methylpent-2-enoic acid
95E
95E
表記:Ethambutol
組成式:C10 H24 N2 O2
SMILES:CC[CH](CO)NCCN[CH](CC)CO
InChi:InChI=1S/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3/t9-,10-/m0/s1
定義日:2017-04-21
最終更新日:2018-05-25
公開日:2018-05-30
識別子(ID):(2~{S})-2-[2-[[(2~{S})-1-oxidanylbutan-2-yl]amino]ethylamino]butan-1-ol
962
962
表記:(2~{S})-1-[2-hydroxyethyl-[(2~{S})-2-oxidanylpropyl]amino]propan-2-ol
組成式:C8 H19 N O3
SMILES:C[CH](O)CN(CCO)C[CH](C)O
InChi:InChI=1S/C8H19NO3/c1-7(11)5-9(3-4-10)6-8(2)12/h7-8,10-12H,3-6H2,1-2H3/t7-,8-/m0/s1
定義日:2017-04-25
最終更新日:2018-05-25
公開日:2018-05-30
識別子(ID):(2~{S})-1-[2-hydroxyethyl-[(2~{S})-2-oxidanylpropyl]amino]propan-2-ol
96E
96E
表記:5-[2-hydroxyethyl(propyl)amino]pentan-1-ol
組成式:C10 H23 N O2
SMILES:CCCN(CCO)CCCCCO
InChi:InChI=1S/C10H23NO2/c1-2-6-11(8-10-13)7-4-3-5-9-12/h12-13H,2-10H2,1H3
定義日:2017-04-25
最終更新日:2018-05-25
公開日:2018-05-30
識別子(ID):5-[2-hydroxyethyl(propyl)amino]pentan-1-ol
C3Z
C3Z
表記:3-(phenylmethyl)-5-(2-phenylpyrazol-3-yl)-2~{H}-indazol-6-ol
組成式:C23 H18 N4 O
SMILES:Oc1cc2n[nH]c(Cc3ccccc3)c2cc1c4ccnn4c5ccccc5
InChi:InChI=1S/C23H18N4O/c28-23-15-21-18(20(25-26-21)13-16-7-3-1-4-8-16)14-19(23)22-11-12-24-27(22)17-9-5-2-6-10-17/h1-12,14-15,28H,13H2,(H,25,26)
定義日:2017-11-11
最終更新日:2018-05-25
公開日:2018-05-30
識別子(ID):3-(phenylmethyl)-5-(2-phenylpyrazol-3-yl)-2~{H}-indazol-6-ol
C4K
C4K
表記:~{N}-(1,3-benzodioxol-5-yl)-~{N}-methyl-3-[(3-methylphenyl)methyl]-6-oxidanyl-1~{H}-indazole-5-carboxamide
組成式:C24 H21 N3 O4
SMILES:CN(C(=O)c1cc2c(Cc3cccc(C)c3)n[nH]c2cc1O)c4ccc5OCOc5c4
InChi:InChI=1S/C24H21N3O4/c1-14-4-3-5-15(8-14)9-19-17-11-18(21(28)12-20(17)26-25-19)24(29)27(2)16-6-7-22-23(10-16)31-13-30-22/h3-8,10-12,28H,9,13H2,1-2H3,(H,25,26)
定義日:2017-11-11
最終更新日:2018-05-25
公開日:2018-05-30
識別子(ID):~{N}-(1,3-benzodioxol-5-yl)-~{N}-methyl-3-[(3-methylphenyl)methyl]-6-oxidanyl-1~{H}-indazole-5-carboxamide
C4N
C4N
表記:~{N}-[(4-chlorophenyl)methyl]-~{N}-methyl-3-[(3-methylphenyl)methyl]-6-oxidanyl-1~{H}-indazole-5-carboxamide
組成式:C24 H22 Cl N3 O2
SMILES:CN(Cc1ccc(Cl)cc1)C(=O)c2cc3c(Cc4cccc(C)c4)n[nH]c3cc2O
InChi:InChI=1S/C24H22ClN3O2/c1-15-4-3-5-17(10-15)11-21-19-12-20(23(29)13-22(19)27-26-21)24(30)28(2)14-16-6-8-18(25)9-7-16/h3-10,12-13,29H,11,14H2,1-2H3,(H,26,27)
定義日:2017-11-11
最終更新日:2018-05-25
公開日:2018-05-30
識別子(ID):~{N}-[(4-chlorophenyl)methyl]-~{N}-methyl-3-[(3-methylphenyl)methyl]-6-oxidanyl-1~{H}-indazole-5-carboxamide
C4T
C4T
表記:~{N}-[(4-chlorophenyl)methyl]-~{N}-methyl-6-oxidanyl-3-(phenylmethyl)-1~{H}-indazole-5-carboxamide
組成式:C23 H20 Cl N3 O2
SMILES:CN(Cc1ccc(Cl)cc1)C(=O)c2cc3c(Cc4ccccc4)n[nH]c3cc2O
InChi:InChI=1S/C23H20ClN3O2/c1-27(14-16-7-9-17(24)10-8-16)23(29)19-12-18-20(11-15-5-3-2-4-6-15)25-26-21(18)13-22(19)28/h2-10,12-13,28H,11,14H2,1H3,(H,25,26)
定義日:2017-11-11
最終更新日:2018-05-25
公開日:2018-05-30
識別子(ID):~{N}-[(4-chlorophenyl)methyl]-~{N}-methyl-6-oxidanyl-3-(phenylmethyl)-1~{H}-indazole-5-carboxamide
C8W
C8W
表記:4-[5-[2-aminocarbonyl-3,6-bis(azanyl)-5-cyano-thieno[2,3-b]pyridin-4-yl]-2-methoxy-phenoxy]butanoic acid
組成式:C20 H19 N5 O5 S
SMILES:COc1ccc(cc1OCCCC(O)=O)c2c(C#N)c(N)nc3sc(C(N)=O)c(N)c23
InChi:InChI=1S/C20H19N5O5S/c1-29-11-5-4-9(7-12(11)30-6-2-3-13(26)27)14-10(8-21)18(23)25-20-15(14)16(22)17(31-20)19(24)28/h4-5,7H,2-3,6,22H2,1H3,(H2,23,25)(H2,24,28)(H,26,27)
定義日:2017-11-23
最終更新日:2018-05-25
公開日:2018-05-30
識別子(ID):4-[5-[2-aminocarbonyl-3,6-bis(azanyl)-5-cyano-thieno[2,3-b]pyridin-4-yl]-2-methoxy-phenoxy]butanoic acid
6L7
6L7
表記:[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(2-azaniumylethyl)-[(3~{S})-3-azaniumyl-4-oxidanyl-4-oxidanylidene-butyl]azanium
組成式:C16 H29 N8 O5
SMILES:Nc1ncnc2n(cnc12)[CH]3O[CH](C[NH+](CC[NH3+])CC[CH]([NH3+])C(O)=O)[CH](O)[CH]3O
InChi:InChI=1S/C16H26N8O5/c17-2-4-23(3-1-8(18)16(27)28)5-9-11(25)12(26)15(29-9)24-7-22-10-13(19)20-6-21-14(10)24/h6-9,11-12,15,25-26H,1-5,17-18H2,(H,27,28)(H2,19,20,21)/p+3/t8-,9+,11+,12+,15+/m0/s1
定義日:2016-04-28
最終更新日:2018-05-25
公開日:2018-05-30
識別子(ID):[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(2-azaniumylethyl)-[(3~{S})-3-azaniumyl-4-oxidanyl-4-oxidanylidene-butyl]azanium
8FH
8FH
表記:2,2,2-tris-chloroethanol
組成式:C2 H3 Cl3 O
SMILES:OCC(Cl)(Cl)Cl
InChi:InChI=1S/C2H3Cl3O/c3-2(4,5)1-6/h6H,1H2
定義日:2017-02-05
最終更新日:2018-05-25
公開日:2018-05-30
識別子(ID):2,2,2-tris(chloranyl)ethanol
DKN
DKN
表記:Disorazole Z
組成式:C40 H46 N2 O12
SMILES:COC(=O)[C](C)([CH](O)C=CC)[CH]1CC=CC=CC=Cc2occ(n2)C(=O)O[CH](CC=CC=CC=Cc3occ(n3)C(=O)O1)[C](C)([CH](O)C=CC)C(=O)OC
InChi:InChI=1S/C40H46N2O12/c1-7-19-29(43)39(3,37(47)49-5)31-21-15-11-9-13-17-24-34-42-28(26-52-34)36(46)54-32(40(4,38(48)50-6)30(44)20-8-2)22-16-12-10-14-18-23-33-41-27(25-51-33)35(45)53-31/h7-20,23-26,29-32,43-44H,21-22H2,1-6H3/b13-9+,14-10+,15-11-,16-12-,19-7+,20-8+,23-18+,24-17+/t29-,30-,31-,32-,39-,40-/m0/s1
定義日:2018-01-23
最終更新日:2018-05-25
公開日:2018-05-30
識別子(ID):methyl (~{E},2~{S},3~{S})-2-[(4~{S},6~{Z},8~{E},10~{E},18~{S},20~{Z},22~{E},24~{E})-18-[(~{E},2~{S},3~{S})-1-methoxy-2-methyl-3-oxidanyl-1-oxidanylidene-hex-4-en-2-yl]-2,16-bis(oxidanylidene)-3,13,17,27-tetraoxa-29,30-diazatricyclo[24.2.1.1^{12,15}]triaconta-1(28),6,8,10,12(30),14,20,22,24,26(29)-decaen-4-yl]-2-methyl-3-oxidanyl-hex-4-enoate
EE4
EE4
表記:N-[(3R,4R)-4-{[4-(2-fluoro-3-methoxy-6-propoxybenzene-1-carbonyl)benzene-1-carbonyl]amino}pyrrolidin-3-yl]-1H-indazole-5-carboxamide
組成式:C30 H30 F N5 O5
SMILES:c5c(C(c1c(OCCC)ccc(c1F)OC)=O)ccc(C(=O)NC2C(CNC2)NC(=O)c3cc4c(cc3)nnc4)c5
InChi:InChI=1S/C30H30FN5O5/c1-3-12-41-24-10-11-25(40-2)27(31)26(24)28(37)17-4-6-18(7-5-17)29(38)34-22-15-32-16-23(22)35-30(39)19-8-9-21-20(13-19)14-33-36-21/h4-11,13-14,22-23,32H,3,12,15-16H2,1-2H3,(H,33,36)(H,34,38)(H,35,39)/t22-,23-/m1/s1
定義日:2018-01-03
最終更新日:2018-05-25
公開日:2018-05-30
識別子(ID):N-[(3R,4R)-4-{[4-(2-fluoro-3-methoxy-6-propoxybenzene-1-carbonyl)benzene-1-carbonyl]amino}pyrrolidin-3-yl]-1H-indazole-5-carboxamide
EM2
EM2
表記:(6-ethynyl-4-methanoyl-5-oxidanyl-pyridin-3-yl)methyl dihydrogen phosphate
組成式:C9 H8 N O6 P
SMILES:Oc1c(C=O)c(CO[P](O)(O)=O)cnc1C#C
InChi:InChI=1S/C9H8NO6P/c1-2-8-9(12)7(4-11)6(3-10-8)5-16-17(13,14)15/h1,3-4,12H,5H2,(H2,13,14,15)
定義日:2018-03-29
最終更新日:2018-05-25
公開日:2018-05-30
識別子(ID):(6-ethynyl-4-methanoyl-5-oxidanyl-pyridin-3-yl)methyl dihydrogen phosphate
EN2
EN2
表記:~{N}-[3-[(4-fluorophenyl)carbonylamino]propyl]-1-methyl-6-oxidanylidene-pyridine-3-carboxamide
組成式:C17 H18 F N3 O3
SMILES:CN1C=C(C=CC1=O)C(=O)NCCCNC(=O)c2ccc(F)cc2
InChi:InChI=1S/C17H18FN3O3/c1-21-11-13(5-8-15(21)22)17(24)20-10-2-9-19-16(23)12-3-6-14(18)7-4-12/h3-8,11H,2,9-10H2,1H3,(H,19,23)(H,20,24)
定義日:2018-01-10
最終更新日:2018-05-25
公開日:2018-05-30
識別子(ID):~{N}-[3-[(4-fluorophenyl)carbonylamino]propyl]-1-methyl-6-oxidanylidene-pyridine-3-carboxamide

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