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DXK
DXK
表記:1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-amine
組成式:C11 H10 N6
SMILES:Cn1ncc2c(N)nc(nc12)c3cccnc3
InChi:InChI=1S/C11H10N6/c1-17-11-8(6-14-17)9(12)15-10(16-11)7-3-2-4-13-5-7/h2-6H,1H3,(H2,12,15,16)
定義日:2018-02-05
最終更新日:2018-08-03
公開日:2018-08-08
識別子（ID）:1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-amine
DYW
DYW
表記:(2~{S})-1-[(2~{S})-2-azanyl-4-oxidanyl-4-oxidanylidene-butanoyl]pyrrolidine-2-carboxylic acid
組成式:C9 H14 N2 O5
SMILES:N[CH](CC(O)=O)C(=O)N1CCC[CH]1C(O)=O
InChi:InChI=1S/C9H14N2O5/c10-5(4-7(12)13)8(14)11-3-1-2-6(11)9(15)16/h5-6H,1-4,10H2,(H,12,13)(H,15,16)/t5-,6-/m0/s1
定義日:2018-02-05
最終更新日:2018-08-03
公開日:2018-08-08
識別子（ID）:(2~{S})-1-[(2~{S})-2-azanyl-4-oxidanyl-4-oxidanylidene-butanoyl]pyrrolidine-2-carboxylic acid
E7D
E7D
表記:N-({[(2R)-2-{[hydroxy(hydroxymethyl)amino]methyl}heptanoyl]amino}methyl)-7-methoxy-1-benzofuran-2-carboxamide
組成式:C20 H29 N3 O6
SMILES:CCCCCC(CN(CO)O)C(=O)NCNC(=O)c2cc1c(c(ccc1)OC)o2
InChi:InChI=1S/C20H29N3O6/c1-3-4-5-7-15(11-23(27)13-24)19(25)21-12-22-20(26)17-10-14-8-6-9-16(28-2)18(14)29-17/h6,8-10,15,24,27H,3-5,7,11-13H2,1-2H3,(H,21,25)(H,22,26)/t15-/m1/s1
定義日:2017-12-06
最終更新日:2018-08-03
公開日:2018-08-08
識別子（ID）:N-({[(2R)-2-{[hydroxy(hydroxymethyl)amino]methyl}heptanoyl]amino}methyl)-7-methoxy-1-benzofuran-2-carboxamide
E8J
E8J
表記:(1R,3S,4S)-2-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl}-N-(3-methoxypyrazin-2-yl)-2-azabicyclo[2.2.1]heptane-3-carboxamide
組成式:C21 H31 N5 O5
SMILES:C(CC(NO)=O)(C(=O)N2C1CCC(C1)C2C(=O)Nc3nccnc3OC)CCCCC
InChi:InChI=1S/C21H31N5O5/c1-3-4-5-6-14(12-16(27)25-30)21(29)26-15-8-7-13(11-15)17(26)19(28)24-18-20(31-2)23-10-9-22-18/h9-10,13-15,17,30H,3-8,11-12H2,1-2H3,(H,25,27)(H,22,24,28)/t13-,14+,15+,17-/m0/s1
定義日:2017-12-13
最終更新日:2018-08-03
公開日:2018-08-08
識別子（ID）:(1R,3S,4S)-2-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl}-N-(3-methoxypyrazin-2-yl)-2-azabicyclo[2.2.1]heptane-3-carboxamide
E8M
E8M
表記:(3S)-6-cyclohexyl-3-{3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl}-N-hydroxyhexanamide
組成式:C17 H30 N4 O3
SMILES:C(N(C)C)c1nc(on1)C(CCCC2CCCCC2)CC(NO)=O
InChi:InChI=1S/C17H30N4O3/c1-21(2)12-15-18-17(24-20-15)14(11-16(22)19-23)10-6-9-13-7-4-3-5-8-13/h13-14,23H,3-12H2,1-2H3,(H,19,22)/t14-/m0/s1
定義日:2017-12-13
最終更新日:2018-08-03
公開日:2018-08-08
識別子（ID）:(3S)-6-cyclohexyl-3-{3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl}-N-hydroxyhexanamide
E8P
E8P
表記:(2~{S})-2-[[(1~{R},3~{S},4~{S})-2-[(2~{R})-2-[2-(oxidanylamino)-2-oxidanylidene-ethyl]heptanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]carbonylamino]-2-phenyl-ethanoic acid
組成式:C24 H33 N3 O6
SMILES:C(CC(NO)=O)(C(=O)N2C1CCC(C1)C2C(=O)NC(C(O)=O)c3ccccc3)CCCCC
InChi:InChI=1S/C24H33N3O6/c1-2-3-5-10-17(14-19(28)26-33)23(30)27-18-12-11-16(13-18)21(27)22(29)25-20(24(31)32)15-8-6-4-7-9-15/h4,6-9,16-18,20-21,33H,2-3,5,10-14H2,1H3,(H,25,29)(H,26,28)(H,31,32)/t16-,17+,18+,20-,21-/m0/s1
定義日:2017-12-13
最終更新日:2018-08-03
公開日:2018-08-08
識別子（ID）:(2S)-({[(1R,3S,4S)-2-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl}-2-azabicyclo[2.2.1]heptan-3-yl]carbonyl}amino)(phenyl)acetic acid (non-preferred name)
E8S
E8S
表記:N~2~-[(2H-1,3-benzodioxol-5-yl)methyl]-N-hydroxy-N~2~-[(4-methoxyphenyl)sulfonyl]-3-thiophen-2-yl-D-alaninamide
組成式:C22 H22 N2 O7 S2
SMILES:c1cc(ccc1OC)S(=O)(N(C(Cc2cccs2)C(NO)=O)Cc4ccc3OCOc3c4)=O
InChi:InChI=1S/C22H22N2O7S2/c1-29-16-5-7-18(8-6-16)33(27,28)24(13-15-4-9-20-21(11-15)31-14-30-20)19(22(25)23-26)12-17-3-2-10-32-17/h2-11,19,26H,12-14H2,1H3,(H,23,25)/t19-/m1/s1
定義日:2017-12-13
最終更新日:2018-08-03
公開日:2018-08-08
識別子（ID）:N~2~-[(2H-1,3-benzodioxol-5-yl)methyl]-N-hydroxy-N~2~-[(4-methoxyphenyl)sulfonyl]-3-thiophen-2-yl-D-alaninamide
EKJ
EKJ
表記:4-[(3-{2-[(2-methoxyethyl)amino]-2-oxoethyl}-1,3-benzothiazol-3-ium-2-yl)methyl]-1-methylquinolin-1-ium
組成式:C23 H25 N3 O2 S
SMILES:c4(Cc1cc[n+](C)c2ccccc12)[n+](CC(NCCOC)=O)c3c(cccc3)s4
InChi:InChI=1S/C23H24N3O2S/c1-25-13-11-17(18-7-3-4-8-19(18)25)15-23-26(16-22(27)24-12-14-28-2)20-9-5-6-10-21(20)29-23/h3-11,13H,12,14-16H2,1-2H3/q+1/p+1
定義日:2018-01-18
最終更新日:2018-08-03
公開日:2018-08-08
識別子（ID）:4-[(3-{2-[(2-methoxyethyl)amino]-2-oxoethyl}-1,3-benzothiazol-3-ium-2-yl)methyl]-1-methylquinolin-1-ium
EKM
EKM
表記:1-methyl-4-[(1E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-1-en-1-yl]quinolin-1-ium
組成式:C21 H20 N2 S
SMILES:C[n+]4ccc([C@H]=[C@H]Cc2sc1ccccc1[n+]2C)c3c4cccc3
InChi:InChI=1S/C21H20N2S/c1-22-15-14-16(17-9-3-4-10-18(17)22)8-7-13-21-23(2)19-11-5-6-12-20(19)24-21/h3-12,14-15H,13H2,1-2H3/q+2/b8-7+
定義日:2018-01-18
最終更新日:2018-08-03
公開日:2018-08-08
識別子（ID）:1-methyl-4-[(1E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-1-en-1-yl]quinolin-1-ium
EOK
EOK
表記:(~{N}~{Z})-~{N}-[(5~{S})-4-ethanoyl-5-methyl-5-phenyl-1,3,4-thiadiazolidin-2-ylidene]ethanamide
組成式:C13 H15 N3 O2 S
SMILES:CC(=O)N=C1NN(C(C)=O)[C](C)(S1)c2ccccc2
InChi:InChI=1S/C13H15N3O2S/c1-9(17)14-12-15-16(10(2)18)13(3,19-12)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,14,15,17)/t13-/m0/s1
定義日:2018-04-04
最終更新日:2018-08-03
公開日:2018-08-08
識別子（ID）:(~{N}~{Z})-~{N}-[(5~{S})-4-ethanoyl-5-methyl-5-phenyl-1,3,4-thiadiazolidin-2-ylidene]ethanamide
4IB
4IB
表記:TETRAIODOBISPHENOLA
組成式:C15 H12 I4 O2
SMILES:CC(C)(c1cc(I)c(O)c(I)c1)c2cc(I)c(O)c(I)c2
InChi:InChI=1S/C15H12I4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3
定義日:2016-11-24
最終更新日:2018-08-03
公開日:2018-08-08
識別子（ID）:4-[2-[3,5-bis(iodanyl)-4-oxidanyl-phenyl]propan-2-yl]-2,6-bis(iodanyl)phenol
AW7
AW7
表記:2-[4-(1~{H}-pyrazol-3-yl)phenoxy]pyrimidine
組成式:C13 H10 N4 O
SMILES:[nH]1ccc(n1)c2ccc(Oc3ncccn3)cc2
InChi:InChI=1S/C13H10N4O/c1-7-14-13(15-8-1)18-11-4-2-10(3-5-11)12-6-9-16-17-12/h1-9H,(H,16,17)
定義日:2017-07-28
最終更新日:2018-08-03
公開日:2018-08-08
識別子（ID）:2-[4-(1~{H}-pyrazol-3-yl)phenoxy]pyrimidine
AWA
AWA
表記:(6~{R})-6-(4-methoxyphenyl)-2-oxidanylidene-5,6-dihydro-1~{H}-pyrimidine-4-carboxylic acid
組成式:C12 H12 N2 O4
SMILES:COc1ccc(cc1)[CH]2CC(=NC(=O)N2)C(O)=O
InChi:InChI=1S/C12H12N2O4/c1-18-8-4-2-7(3-5-8)9-6-10(11(15)16)14-12(17)13-9/h2-5,9H,6H2,1H3,(H,13,17)(H,15,16)/t9-/m1/s1
定義日:2017-07-28
最終更新日:2018-08-03
公開日:2018-08-08
識別子（ID）:(6~{R})-6-(4-methoxyphenyl)-2-oxidanylidene-5,6-dihydro-1~{H}-pyrimidine-4-carboxylic acid
AWG
AWG
表記:~{N}2-(1~{H}-benzimidazol-2-yl)benzene-1,2-diamine
組成式:C13 H12 N4
SMILES:Nc1ccccc1Nc2[nH]c3ccccc3n2
InChi:InChI=1S/C13H12N4/c14-9-5-1-2-6-10(9)15-13-16-11-7-3-4-8-12(11)17-13/h1-8H,14H2,(H2,15,16,17)
定義日:2017-07-28
最終更新日:2018-08-03
公開日:2018-08-08
識別子（ID）:~{N}2-(1~{H}-benzimidazol-2-yl)benzene-1,2-diamine
AWP
AWP
表記:1-cyclohexyl-3-(2-pyridin-4-ylethyl)urea
組成式:C14 H21 N3 O
SMILES:O=C(NCCc1ccncc1)NC2CCCCC2
InChi:InChI=1S/C14H21N3O/c18-14(17-13-4-2-1-3-5-13)16-11-8-12-6-9-15-10-7-12/h6-7,9-10,13H,1-5,8,11H2,(H2,16,17,18)
定義日:2017-07-28
最終更新日:2018-08-03
公開日:2018-08-08
識別子（ID）:1-cyclohexyl-3-(2-pyridin-4-ylethyl)urea
AWV
AWV
表記:3-(azepan-1-ylmethyl)-1~{H}-indole
組成式:C15 H20 N2
SMILES:C1CCCN(CC1)Cc2c[nH]c3ccccc23
InChi:InChI=1S/C15H20N2/c1-2-6-10-17(9-5-1)12-13-11-16-15-8-4-3-7-14(13)15/h3-4,7-8,11,16H,1-2,5-6,9-10,12H2
定義日:2017-07-28
最終更新日:2018-08-03
公開日:2018-08-08
識別子（ID）:3-(azepan-1-ylmethyl)-1~{H}-indole
AWY
AWY
表記:~{N}-[2-(7-methoxynaphthalen-1-yl)ethyl]ethanamide
組成式:C15 H17 N O2
SMILES:COc1ccc2cccc(CCNC(C)=O)c2c1
InChi:InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17)
定義日:2017-07-28
最終更新日:2018-08-03
公開日:2018-08-08
識別子（ID）:~{N}-[2-(7-methoxynaphthalen-1-yl)ethyl]ethanamide
AXG
AXG
表記:1-(phenylmethyl)-4-pyrrol-1-yl-piperidine
組成式:C16 H20 N2
SMILES:C1CN(CCC1n2cccc2)Cc3ccccc3
InChi:InChI=1S/C16H20N2/c1-2-6-15(7-3-1)14-17-12-8-16(9-13-17)18-10-4-5-11-18/h1-7,10-11,16H,8-9,12-14H2
定義日:2017-07-28
最終更新日:2018-08-03
公開日:2018-08-08
識別子（ID）:1-(phenylmethyl)-4-pyrrol-1-yl-piperidine
AXS
AXS
表記:1-(4-fluorophenyl)-~{N}-[[(2~{R})-oxolan-2-yl]methyl]methanamine
組成式:C12 H16 F N O
SMILES:Fc1ccc(CNC[CH]2CCCO2)cc1
InChi:InChI=1S/C12H16FNO/c13-11-5-3-10(4-6-11)8-14-9-12-2-1-7-15-12/h3-6,12,14H,1-2,7-9H2/t12-/m1/s1
定義日:2017-07-28
最終更新日:2018-08-03
公開日:2018-08-08
識別子（ID）:1-(4-fluorophenyl)-~{N}-[[(2~{R})-oxolan-2-yl]methyl]methanamine
AXV
AXV
表記:1~{H}-benzimidazol-2-ylcyanamide
組成式:C8 H6 N4
SMILES:N#CNc1[nH]c2ccccc2n1
InChi:InChI=1S/C8H6N4/c9-5-10-8-11-6-3-1-2-4-7(6)12-8/h1-4H,(H2,10,11,12)
定義日:2017-07-28
最終更新日:2018-08-03
公開日:2018-08-08
識別子（ID）:1~{H}-benzimidazol-2-ylcyanamide
AYJ
AYJ
表記:2-[cyclohexyl(methylsulfonyl)amino]ethanamide
組成式:C9 H18 N2 O3 S
SMILES:C[S](=O)(=O)N(CC(N)=O)C1CCCCC1
InChi:InChI=1S/C9H18N2O3S/c1-15(13,14)11(7-9(10)12)8-5-3-2-4-6-8/h8H,2-7H2,1H3,(H2,10,12)
定義日:2017-07-28
最終更新日:2018-08-03
公開日:2018-08-08
識別子（ID）:2-[cyclohexyl(methylsulfonyl)amino]ethanamide
AYS
AYS
表記:2-[(4-chlorophenyl)amino]benzamide
組成式:C13 H11 Cl N2 O
SMILES:NC(=O)c1ccccc1Nc2ccc(Cl)cc2
InChi:InChI=1S/C13H11ClN2O/c14-9-5-7-10(8-6-9)16-12-4-2-1-3-11(12)13(15)17/h1-8,16H,(H2,15,17)
定義日:2017-07-28
最終更新日:2018-08-03
公開日:2018-08-08
識別子（ID）:2-[(4-chlorophenyl)amino]benzamide
AYV
AYV
表記:1-[2-methyl-1,3-bis(oxidanyl)propan-2-yl]-3-phenyl-urea
組成式:C11 H16 N2 O3
SMILES:CC(CO)(CO)NC(=O)Nc1ccccc1
InChi:InChI=1S/C11H16N2O3/c1-11(7-14,8-15)13-10(16)12-9-5-3-2-4-6-9/h2-6,14-15H,7-8H2,1H3,(H2,12,13,16)
定義日:2017-07-28
最終更新日:2018-08-03
公開日:2018-08-08
識別子（ID）:1-[2-methyl-1,3-bis(oxidanyl)propan-2-yl]-3-phenyl-urea
B0A
B0A
表記:~{N}-cyclohexyl-2-phenoxy-ethanamide
組成式:C14 H19 N O2
SMILES:O=C(COc1ccccc1)NC2CCCCC2
InChi:InChI=1S/C14H19NO2/c16-14(15-12-7-3-1-4-8-12)11-17-13-9-5-2-6-10-13/h2,5-6,9-10,12H,1,3-4,7-8,11H2,(H,15,16)
定義日:2017-07-28
最終更新日:2018-08-03
公開日:2018-08-08
識別子（ID）:~{N}-cyclohexyl-2-phenoxy-ethanamide
B0G
B0G
表記:(phenylmethyl) 4-oxidanylpiperidine-1-carboxylate
組成式:C13 H17 N O3
SMILES:OC1CCN(CC1)C(=O)OCc2ccccc2
InChi:InChI=1S/C13H17NO3/c15-12-6-8-14(9-7-12)13(16)17-10-11-4-2-1-3-5-11/h1-5,12,15H,6-10H2
定義日:2017-07-28
最終更新日:2018-08-03
公開日:2018-08-08
識別子（ID）:(phenylmethyl) 4-oxidanylpiperidine-1-carboxylate

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