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H3V
H3V
表記:N-(1,2-oxazol-3-yl)-2-phenylacetamide
組成式:C11 H10 N2 O2
SMILES:N(C(Cc1ccccc1)=O)c2ccon2
InChi:InChI=1S/C11H10N2O2/c14-11(12-10-6-7-15-13-10)8-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,13,14)
定義日:2018-06-11
最終更新日:2019-03-22
公開日:2019-03-27
識別子（ID）:N-(1,2-oxazol-3-yl)-2-phenylacetamide
H3Y
H3Y
表記:(3aR,4S,6R,7R,8aR)-6-phenyloctahydro-1H-3a,7-epiminocyclohepta[c]pyrrol-4-ol
組成式:C15 H20 N2 O
SMILES:N1C3CC2C1(CNC2)C(O)CC3c4ccccc4
InChi:InChI=1S/C15H20N2O/c18-14-7-12(10-4-2-1-3-5-10)13-6-11-8-16-9-15(11,14)17-13/h1-5,11-14,16-18H,6-9H2/t11-,12-,13-,14+,15+/m1/s1
定義日:2018-06-11
最終更新日:2019-03-22
公開日:2019-03-27
識別子（ID）:(3aR,4S,6R,7R,8aR)-6-phenyloctahydro-1H-3a,7-epiminocyclohepta[c]pyrrol-4-ol
H47
H47
表記:2-(3-methoxyphenyl)-N-(1,2-oxazol-3-yl)acetamide
組成式:C12 H12 N2 O3
SMILES:N(C(Cc1cccc(OC)c1)=O)c2ccon2
InChi:InChI=1S/C12H12N2O3/c1-16-10-4-2-3-9(7-10)8-12(15)13-11-5-6-17-14-11/h2-7H,8H2,1H3,(H,13,14,15)
定義日:2018-06-11
最終更新日:2019-03-22
公開日:2019-03-27
識別子（ID）:2-(3-methoxyphenyl)-N-(1,2-oxazol-3-yl)acetamide
H4A
H4A
表記:(3aR,4R,6R,7R,8aR)-6-phenyloctahydro-1H-3a,7-epiminocyclohepta[c]pyrrol-4-ol
組成式:C15 H20 N2 O
SMILES:N1CC3C4(C1)C(O)CC(c2ccccc2)C(C3)N4
InChi:InChI=1S/C15H20N2O/c18-14-7-12(10-4-2-1-3-5-10)13-6-11-8-16-9-15(11,14)17-13/h1-5,11-14,16-18H,6-9H2/t11-,12-,13-,14-,15+/m1/s1
定義日:2018-06-11
最終更新日:2019-03-22
公開日:2019-03-27
識別子（ID）:(3aR,4R,6R,7R,8aR)-6-phenyloctahydro-1H-3a,7-epiminocyclohepta[c]pyrrol-4-ol
H4D
H4D
表記:3-borono-5-{[(thiophen-2-yl)acetyl]amino}benzoic acid
組成式:C13 H12 B N O5 S
SMILES:N(C(=O)Cc1cccs1)c2cc(cc(c2)C(=O)O)B(O)O
InChi:InChI=1S/C13H12BNO5S/c16-12(7-11-2-1-3-21-11)15-10-5-8(13(17)18)4-9(6-10)14(19)20/h1-6,19-20H,7H2,(H,15,16)(H,17,18)
定義日:2018-06-11
最終更新日:2019-03-22
公開日:2019-03-27
識別子（ID）:3-borono-5-{[(thiophen-2-yl)acetyl]amino}benzoic acid
H4G
H4G
表記:2-(2,4-difluorophenyl)-N-(pyridin-3-yl)acetamide
組成式:C13 H10 F2 N2 O
SMILES:N(C(Cc1ccc(F)cc1F)=O)c2cccnc2
InChi:InChI=1S/C13H10F2N2O/c14-10-4-3-9(12(15)7-10)6-13(18)17-11-2-1-5-16-8-11/h1-5,7-8H,6H2,(H,17,18)
定義日:2018-06-11
最終更新日:2019-03-22
公開日:2019-03-27
識別子（ID）:2-(2,4-difluorophenyl)-N-(pyridin-3-yl)acetamide
H4Y
H4Y
表記:1-(4'-methoxy[1,1'-biphenyl]-2-yl)pyrrolidin-2-one
組成式:C17 H17 N O2
SMILES:N1(C(CCC1)=O)c3c(c2ccc(cc2)OC)cccc3
InChi:InChI=1S/C17H17NO2/c1-20-14-10-8-13(9-11-14)15-5-2-3-6-16(15)18-12-4-7-17(18)19/h2-3,5-6,8-11H,4,7,12H2,1H3
定義日:2018-06-11
最終更新日:2019-03-22
公開日:2019-03-27
識別子（ID）:1-(4'-methoxy[1,1'-biphenyl]-2-yl)pyrrolidin-2-one
H54
H54
表記:2-(3-methylphenyl)-N-(pyridin-3-yl)acetamide
組成式:C14 H14 N2 O
SMILES:N(C(Cc1cccc(C)c1)=O)c2cccnc2
InChi:InChI=1S/C14H14N2O/c1-11-4-2-5-12(8-11)9-14(17)16-13-6-3-7-15-10-13/h2-8,10H,9H2,1H3,(H,16,17)
定義日:2018-06-11
最終更新日:2019-03-22
公開日:2019-03-27
識別子（ID）:2-(3-methylphenyl)-N-(pyridin-3-yl)acetamide
H5G
H5G
表記:N-(3-chlorophenyl)-2-(3-hydroxyphenyl)acetamide
組成式:C14 H12 Cl N O2
SMILES:N(C(Cc1cccc(O)c1)=O)c2cccc(c2)Cl
InChi:InChI=1S/C14H12ClNO2/c15-11-4-2-5-12(9-11)16-14(18)8-10-3-1-6-13(17)7-10/h1-7,9,17H,8H2,(H,16,18)
定義日:2018-06-11
最終更新日:2019-03-22
公開日:2019-03-27
識別子（ID）:N-(3-chlorophenyl)-2-(3-hydroxyphenyl)acetamide
H68
H68
表記:Tetrahydrocolumbamine
組成式:C20 H23 N O4
SMILES:COc1cc2CCN3Cc4c(C[CH]3c2cc1O)ccc(OC)c4OC
InChi:InChI=1S/C20H23NO4/c1-23-18-5-4-12-8-16-14-10-17(22)19(24-2)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,9-10,16,22H,6-8,11H2,1-3H3/t16-/m0/s1
定義日:2018-11-16
最終更新日:2019-03-22
公開日:2019-03-27
識別子（ID）:(13~{a}~{S})-3,9,10-trimethoxy-6,8,13,13~{a}-tetrahydro-5~{H}-isoquinolino[2,1-b]isoquinolin-2-ol
JU7
JU7
表記:6-cyclohexylhexyl beta-D-glucopyranoside
組成式:C18 H34 O6
SMILES:C1(C(C(C(OC1OCCCCCCC2CCCCC2)CO)O)O)O
InChi:InChI=1S/C18H34O6/c19-12-14-15(20)16(21)17(22)18(24-14)23-11-7-2-1-4-8-13-9-5-3-6-10-13/h13-22H,1-12H2/t14-,15-,16+,17-,18-/m1/s1
定義日:2018-09-24
最終更新日:2019-03-22
公開日:2019-03-27
識別子（ID）:6-cyclohexylhexyl beta-D-glucopyranoside
JVD
JVD
表記:N-[(2R)-3-methylbutan-2-yl]-1H-benzotriazole-6-carboxamide
組成式:C12 H16 N4 O
SMILES:c1cc2c(cc1C(NC(C)C(C)C)=O)nnn2
InChi:InChI=1S/C12H16N4O/c1-7(2)8(3)13-12(17)9-4-5-10-11(6-9)15-16-14-10/h4-8H,1-3H3,(H,13,17)(H,14,15,16)/t8-/m1/s1
定義日:2018-10-02
最終更新日:2019-03-22
公開日:2019-03-27
識別子（ID）:N-[(2R)-3-methylbutan-2-yl]-1H-benzotriazole-6-carboxamide
KCD
KCD
表記:7-(difluoromethoxy)-N-[trans-4-(2-hydroxypropan-2-yl)cyclohexyl]quinoline-3-carboxamide
組成式:C20 H24 F2 N2 O3
SMILES:CC(C)(C1CCC(CC1)NC(c3cnc2cc(OC(F)F)ccc2c3)=O)O
InChi:InChI=1S/C20H24F2N2O3/c1-20(2,26)14-4-6-15(7-5-14)24-18(25)13-9-12-3-8-16(27-19(21)22)10-17(12)23-11-13/h3,8-11,14-15,19,26H,4-7H2,1-2H3,(H,24,25)/t14-,15-
定義日:2018-11-20
最終更新日:2019-03-22
公開日:2019-03-27
識別子（ID）:7-(difluoromethoxy)-N-[trans-4-(2-hydroxypropan-2-yl)cyclohexyl]quinoline-3-carboxamide
KDV
KDV
表記:quinoline-3-carbonitrile
組成式:C10 H6 N2
SMILES:C(c2cnc1ccccc1c2)#N
InChi:InChI=1S/C10H6N2/c11-6-8-5-9-3-1-2-4-10(9)12-7-8/h1-5,7H
定義日:2018-11-27
最終更新日:2019-03-22
公開日:2019-03-27
識別子（ID）:quinoline-3-carbonitrile
HUK
HUK
表記:butyl-[(2~{S})-1-[2-cycloheptylethyl(methyl)azaniumyl]-3-(1~{H}-indol-3-yl)propan-2-yl]-methyl-azanium
組成式:C26 H45 N3
SMILES:CCCC[NH+](C)[CH](C[NH+](C)CCC1CCCCCC1)Cc2c[nH]c3ccccc23
InChi:InChI=1S/C26H43N3/c1-4-5-17-29(3)24(19-23-20-27-26-15-11-10-14-25(23)26)21-28(2)18-16-22-12-8-6-7-9-13-22/h10-11,14-15,20,22,24,27H,4-9,12-13,16-19,21H2,1-3H3/p+2/t24-/m0/s1
定義日:2018-12-19
最終更新日:2019-03-22
公開日:2019-03-27
識別子（ID）:butyl-[(2~{S})-1-[2-cycloheptylethyl(methyl)azaniumyl]-3-(1~{H}-indol-3-yl)propan-2-yl]-methyl-azanium
HUN
HUN
表記:butyl-[(2~{S})-1-(2-cycloheptylethylamino)-3-(1~{H}-indol-3-yl)-1-oxidanylidene-propan-2-yl]azanium
組成式:C24 H38 N3 O
SMILES:CCCC[NH2+][CH](Cc1c[nH]c2ccccc12)C(=O)NCCC3CCCCCC3
InChi:InChI=1S/C24H37N3O/c1-2-3-15-25-23(17-20-18-27-22-13-9-8-12-21(20)22)24(28)26-16-14-19-10-6-4-5-7-11-19/h8-9,12-13,18-19,23,25,27H,2-7,10-11,14-17H2,1H3,(H,26,28)/p+1/t23-/m0/s1
定義日:2018-12-19
最終更新日:2019-03-22
公開日:2019-03-27
識別子（ID）:butyl-[(2~{S})-1-(2-cycloheptylethylamino)-3-(1~{H}-indol-3-yl)-1-oxidanylidene-propan-2-yl]azanium
HUQ
HUQ
表記:butyl-[(2~{S})-1-(2-cycloheptylethylamino)-3-(1~{H}-indol-3-yl)-1-oxidanylidene-propan-2-yl]-dimethyl-azanium
組成式:C26 H42 N3 O
SMILES:CCCC[N+](C)(C)[CH](Cc1c[nH]c2ccccc12)C(=O)NCCC3CCCCCC3
InChi:InChI=1S/C26H41N3O/c1-4-5-18-29(2,3)25(19-22-20-28-24-15-11-10-14-23(22)24)26(30)27-17-16-21-12-8-6-7-9-13-21/h10-11,14-15,20-21,25,28H,4-9,12-13,16-19H2,1-3H3/p+1/t25-/m0/s1
定義日:2018-12-19
最終更新日:2019-03-22
公開日:2019-03-27
識別子（ID）:butyl-[(2~{S})-1-(2-cycloheptylethylamino)-3-(1~{H}-indol-3-yl)-1-oxidanylidene-propan-2-yl]-dimethyl-azanium
HUT
HUT
表記:(2~{S})-2-(butylamino)-~{N}-(3-cycloheptylpropyl)-3-(1~{H}-indol-3-yl)propanamide
組成式:C25 H39 N3 O
SMILES:CCCCN[CH](Cc1c[nH]c2ccccc12)C(=O)NCCCC3CCCCCC3
InChi:InChI=1S/C25H39N3O/c1-2-3-16-26-24(18-21-19-28-23-15-9-8-14-22(21)23)25(29)27-17-10-13-20-11-6-4-5-7-12-20/h8-9,14-15,19-20,24,26,28H,2-7,10-13,16-18H2,1H3,(H,27,29)/t24-/m0/s1
定義日:2018-12-19
最終更新日:2019-03-22
公開日:2019-03-27
識別子（ID）:(2~{S})-2-(butylamino)-~{N}-(3-cycloheptylpropyl)-3-(1~{H}-indol-3-yl)propanamide
HUV
HUV
表記:methyl 1-{2-deoxy-5-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-alpha-D-erythro-pentofuranosyl}-1H-indole-5-carboxylate
組成式:C15 H20 N O14 P3
SMILES:O=C(c3ccc1c(ccn1C2CC(C(O2)COP(=O)(O)OP(O)(=O)OP(O)(=O)O)O)c3)OC
InChi:InChI=1S/C15H20NO14P3/c1-26-15(18)10-2-3-11-9(6-10)4-5-16(11)14-7-12(17)13(28-14)8-27-32(22,23)30-33(24,25)29-31(19,20)21/h2-6,12-14,17H,7-8H2,1H3,(H,22,23)(H,24,25)(H2,19,20,21)/t12-,13+,14-/m0/s1
定義日:2018-07-20
最終更新日:2019-03-22
公開日:2019-03-27
識別子（ID）:methyl 1-{2-deoxy-5-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-alpha-D-erythro-pentofuranosyl}-1H-indole-5-carboxylate
HUZ
HUZ
表記:(2~{S})-2-(butylamino)-~{N}-[2-[4-(dimethylamino)cyclohexyl]ethyl]-3-(1~{H}-indol-3-yl)propanamide
組成式:C25 H40 N4 O
SMILES:CCCCN[CH](Cc1c[nH]c2ccccc12)C(=O)NCC[CH]3CC[CH](CC3)N(C)C
InChi:InChI=1S/C25H40N4O/c1-4-5-15-26-24(17-20-18-28-23-9-7-6-8-22(20)23)25(30)27-16-14-19-10-12-21(13-11-19)29(2)3/h6-9,18-19,21,24,26,28H,4-5,10-17H2,1-3H3,(H,27,30)/t19-,21-,24-/m0/s1
定義日:2018-12-19
最終更新日:2019-03-22
公開日:2019-03-27
識別子（ID）:(2~{S})-2-(butylamino)-~{N}-[2-[4-(dimethylamino)cyclohexyl]ethyl]-3-(1~{H}-indol-3-yl)propanamide
HVE
HVE
表記:[1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methylazanium
組成式:C12 H18 N5
SMILES:[NH3+]CC1CCN(CC1)c2ncnc3[nH]ccc23
InChi:InChI=1S/C12H17N5/c13-7-9-2-5-17(6-3-9)12-10-1-4-14-11(10)15-8-16-12/h1,4,8-9H,2-3,5-7,13H2,(H,14,15,16)/p+1
定義日:2018-12-19
最終更新日:2019-03-22
公開日:2019-03-27
識別子（ID）:[1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methylazanium
HY8
HY8
表記:(2~{S})-4-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-[[9-[(2~{S},3~{R},4~{S},5~{S})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-6-yl]amino]propyl]amino]-2-azanyl-butanoic acid
組成式:C27 H38 N12 O9
SMILES:N[CH](CCN(CCCNc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3O)C[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)C(O)=O
InChi:InChI=1S/C27H38N12O9/c28-12(27(45)46)2-5-37(6-13-17(41)19(43)25(47-13)38-10-35-15-21(29)31-8-33-23(15)38)4-1-3-30-22-16-24(34-9-32-22)39(11-36-16)26-20(44)18(42)14(7-40)48-26/h8-14,17-20,25-26,40-44H,1-7,28H2,(H,45,46)(H2,29,31,33)(H,30,32,34)/t12-,13-,14-,17+,18+,19+,20+,25+,26-/m0/s1
定義日:2019-01-03
最終更新日:2019-03-22
公開日:2019-03-27
識別子（ID）:(2~{S})-4-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-[[9-[(2~{S},3~{R},4~{S},5~{S})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-6-yl]amino]propyl]amino]-2-azanyl-butanoic acid
HZ2
HZ2
表記:(2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[2-[[9-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-6-yl]amino]ethyl]amino]-2-azanyl-butanoic acid
組成式:C26 H36 N12 O9
SMILES:N[CH](CCN(CCNc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3O)C[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)C(O)=O
InChi:InChI=1S/C26H36N12O9/c27-11(26(44)45)1-3-36(5-12-16(40)18(42)24(46-12)37-9-34-14-20(28)30-7-32-22(14)37)4-2-29-21-15-23(33-8-31-21)38(10-35-15)25-19(43)17(41)13(6-39)47-25/h7-13,16-19,24-25,39-43H,1-6,27H2,(H,44,45)(H2,28,30,32)(H,29,31,33)/t11-,12+,13+,16+,17+,18+,19+,24+,25+/m0/s1
定義日:2019-01-04
最終更新日:2019-03-22
公開日:2019-03-27
識別子（ID）:(2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[2-[[9-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-6-yl]amino]ethyl]amino]-2-azanyl-butanoic acid
HZY
HZY
表記:6-(sulfamoyloxy)-2-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-2-ium
組成式:C19 H21 N2 O6 S
SMILES:COc1cc(cc(c1OC)OC)C[n+]2cc3c(cc2)cc(cc3)OS(=O)(=O)N
InChi:InChI=1S/C19H21N2O6S/c1-24-17-8-13(9-18(25-2)19(17)26-3)11-21-7-6-14-10-16(27-28(20,22)23)5-4-15(14)12-21/h4-10,12H,11H2,1-3H3,(H2,20,22,23)/q+1
定義日:2018-08-01
最終更新日:2019-03-22
公開日:2019-03-27
識別子（ID）:6-(sulfamoyloxy)-2-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-2-ium
9V9
9V9
表記:1-{2,5-anhydro-4-[(phosphonooxy)methyl]-alpha-L-lyxofuranosyl}-5-methyl-2-sulfanylidene-2,3-dihydropyrimidin-4(1H)-one
組成式:C11 H15 N2 O8 P S
SMILES:C1(=O)NC(N(C=C1C)C2OC3(COP(O)(O)=O)C(C2OC3)O)=S
InChi:InChI=1S/C11H15N2O8PS/c1-5-2-13(10(23)12-8(5)15)9-6-7(14)11(21-9,3-19-6)4-20-22(16,17)18/h2,6-7,9,14H,3-4H2,1H3,(H,12,15,23)(H2,16,17,18)/t6-,7+,9-,11-/m1/s1
定義日:2018-08-16
最終更新日:2019-03-22
公開日:2019-03-27
識別子（ID）:1-{2,5-anhydro-4-[(phosphonooxy)methyl]-alpha-L-lyxofuranosyl}-5-methyl-2-sulfanylidene-2,3-dihydropyrimidin-4(1H)-one

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