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8IL
8IL
表記:2-{[2-(1H-indol-3-yl)ethyl]amino}-5-(trifluoromethyl)benzoic acid
組成式:C18 H15 F3 N2 O2
SMILES:FC(F)(F)c1ccc(NCCc2c[NH]c3ccccc32)c(c1)C(=O)O
InChi:InChI=1S/C18H15F3N2O2/c19-18(20,21)12-5-6-16(14(9-12)17(24)25)22-8-7-11-10-23-15-4-2-1-3-13(11)15/h1-6,9-10,22-23H,7-8H2,(H,24,25)
定義日:2021-09-20
最終更新日:2022-09-23
公開日:2022-09-28
識別子（ID）:2-{[2-(1H-indol-3-yl)ethyl]amino}-5-(trifluoromethyl)benzoic acid
8IQ
8IQ
表記:2-{[2-(1H-indol-3-yl)ethyl]amino}-5-(trifluoromethoxy)benzoic acid
組成式:C18 H15 F3 N2 O3
SMILES:FC(F)(F)Oc1ccc(NCCc2c[NH]c3ccccc32)c(c1)C(=O)O
InChi:InChI=1S/C18H15F3N2O3/c19-18(20,21)26-12-5-6-16(14(9-12)17(24)25)22-8-7-11-10-23-15-4-2-1-3-13(11)15/h1-6,9-10,22-23H,7-8H2,(H,24,25)
定義日:2021-09-20
最終更新日:2022-09-23
公開日:2022-09-28
識別子（ID）:2-{[2-(1H-indol-3-yl)ethyl]amino}-5-(trifluoromethoxy)benzoic acid
I1A
I1A
表記:dimethyl 2-[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-2-prop-2-enyl-propanedioate
組成式:C23 H29 N O6
SMILES:COC(=O)C(CC=C)(Cc1c(C)n(C(=O)OC(C)(C)C)c2ccccc12)C(=O)OC
InChi:InChI=1S/C23H29NO6/c1-8-13-23(19(25)28-6,20(26)29-7)14-17-15(2)24(21(27)30-22(3,4)5)18-12-10-9-11-16(17)18/h8-12H,1,13-14H2,2-7H3
定義日:2022-05-30
最終更新日:2022-09-23
公開日:2022-09-28
識別子（ID）:dimethyl 2-[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-2-prop-2-enyl-propanedioate
I5G
I5G
表記:1-chloranyl-~{N}-[(~{S})-(3-chloranyl-4-cyano-phenyl)-[(2~{R},4~{S})-4-oxidanylpyrrolidin-2-yl]methyl]-7-methoxy-isoquinoline-6-carboxamide
組成式:C23 H20 Cl2 N4 O3
SMILES:COc1cc2c(Cl)nccc2cc1C(=O)N[CH]([CH]3C[CH](O)CN3)c4ccc(C#N)c(Cl)c4
InChi:InChI=1S/C23H20Cl2N4O3/c1-32-20-9-16-12(4-5-27-22(16)25)6-17(20)23(31)29-21(19-8-15(30)11-28-19)13-2-3-14(10-26)18(24)7-13/h2-7,9,15,19,21,28,30H,8,11H2,1H3,(H,29,31)/t15-,19+,21-/m0/s1
定義日:2022-06-10
最終更新日:2022-09-23
公開日:2022-09-28
識別子（ID）:1-chloranyl-~{N}-[(~{S})-(3-chloranyl-4-cyano-phenyl)-[(2~{R},4~{S})-4-oxidanylpyrrolidin-2-yl]methyl]-7-methoxy-isoquinoline-6-carboxamide
FI5
FI5
表記:4-piperidin-4-yloxypyridine-2-carboxamide
組成式:C11 H15 N3 O2
SMILES:NC(=O)c1cc(OC2CCNCC2)ccn1
InChi:InChI=1S/C11H15N3O2/c12-11(15)10-7-9(3-6-14-10)16-8-1-4-13-5-2-8/h3,6-8,13H,1-2,4-5H2,(H2,12,15)
定義日:2022-01-24
最終更新日:2022-09-23
公開日:2022-09-28
識別子（ID）:4-piperidin-4-yloxypyridine-2-carboxamide
FI9
FI9
表記:5-(4-azanylpiperidin-1-yl)carbonyl-1~{H}-pyridin-2-one
組成式:C11 H15 N3 O2
SMILES:NC1CCN(CC1)C(=O)C2=CNC(=O)C=C2
InChi:InChI=1S/C11H15N3O2/c12-9-3-5-14(6-4-9)11(16)8-1-2-10(15)13-7-8/h1-2,7,9H,3-6,12H2,(H,13,15)
定義日:2022-01-24
最終更新日:2022-09-23
公開日:2022-09-28
識別子（ID）:5-(4-azanylpiperidin-1-yl)carbonyl-1~{H}-pyridin-2-one
FIY
FIY
表記:2-[4-(4-ethanoyl-3-ethyl-5-methyl-1~{H}-pyrrol-2-yl)-1,3-thiazol-2-yl]guanidine
組成式:C13 H17 N5 O S
SMILES:CCc1c([nH]c(C)c1C(C)=O)c2csc(N=C(N)N)n2
InChi:InChI=1S/C13H17N5OS/c1-4-8-10(7(3)19)6(2)16-11(8)9-5-20-13(17-9)18-12(14)15/h5,16H,4H2,1-3H3,(H4,14,15,17,18)
定義日:2022-01-24
最終更新日:2022-09-23
公開日:2022-09-28
識別子（ID）:2-[4-(4-ethanoyl-3-ethyl-5-methyl-1~{H}-pyrrol-2-yl)-1,3-thiazol-2-yl]guanidine
FS6
FS6
表記:1-[4-ethyl-2-methyl-5-[2-[2-(methylamino)ethyl]-1,3-thiazol-4-yl]-1~{H}-pyrrol-3-yl]ethanone
組成式:C15 H21 N3 O S
SMILES:CCc1c([nH]c(C)c1C(C)=O)c2csc(CCNC)n2
InChi:InChI=1S/C15H21N3OS/c1-5-11-14(10(3)19)9(2)17-15(11)12-8-20-13(18-12)6-7-16-4/h8,16-17H,5-7H2,1-4H3
定義日:2022-01-25
最終更新日:2022-09-23
公開日:2022-09-28
識別子（ID）:1-[4-ethyl-2-methyl-5-[2-[2-(methylamino)ethyl]-1,3-thiazol-4-yl]-1~{H}-pyrrol-3-yl]ethanone
A9X
A9X
表記:(2R)-4-(5,6-dimethoxy-1-benzoselenophen-2-yl)-2-ethyl-4-oxidanylidene-butanoic acid
組成式:C16 H18 O5 Se
SMILES:CC[CH](CC(=O)c1[se]c2cc(OC)c(OC)cc2c1)C(O)=O
InChi:InChI=1S/C16H18O5Se/c1-4-9(16(18)19)5-11(17)15-7-10-6-12(20-2)13(21-3)8-14(10)22-15/h6-9H,4-5H2,1-3H3,(H,18,19)/t9-/m1/s1
定義日:2022-03-16
最終更新日:2022-09-23
公開日:2022-09-28
識別子（ID）:(2~{R})-4-(5,6-dimethoxy-1-benzoselenophen-2-yl)-2-ethyl-4-oxidanylidene-butanoic acid
JRP
JRP
表記:(1~{R},10~{R},12~{S})-15-oxa-8-azatetracyclo[8.5.0.0^{1,12}.0^{2,7}]pentadeca-2(7),3,5-trien-9-one
組成式:C13 H13 N O2
SMILES:O=C1Nc2ccccc2[C]34OCC[CH]3C[CH]14
InChi:InChI=1S/C13H13NO2/c15-12-10-7-8-5-6-16-13(8,10)9-3-1-2-4-11(9)14-12/h1-4,8,10H,5-7H2,(H,14,15)/t8-,10+,13+/m1/s1
別名:(3aS,4aR,10bR)-3,3a,4,4a-tetrahydro-2H-furo[2',3':2,3]cyclobuta[1,2-c]quinolin-5(6H)-one
定義日:2022-05-09
最終更新日:2022-09-23
公開日:2022-09-28
識別子（ID）:(1~{R},10~{R},12~{S})-15-oxa-8-azatetracyclo[8.5.0.0^{1,12}.0^{2,7}]pentadeca-2(7),3,5-trien-9-one
0TL
0TL
表記:[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
組成式:C11 H16 N5 O8 P
SMILES:Nc1ncnc2n(cnc12)[C]3(CO)O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
InChi:InChI=1S/C11H16N5O8P/c12-9-6-10(14-3-13-9)16(4-15-6)11(2-17)8(19)7(18)5(24-11)1-23-25(20,21)22/h3-5,7-8,17-19H,1-2H2,(H2,12,13,14)(H2,20,21,22)/t5-,7-,8-,11-/m1/s1
定義日:2021-06-14
最終更新日:2022-09-23
公開日:2022-09-28
識別子（ID）:[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
LWR
LWR
表記:(3S,5Z,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,30R,34aS)-5-(ethoxyimino)-9,27-dihydroxy-3-{(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl}-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-5,6,9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-octadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,11,28,29(4H,31H)-tetrone
組成式:C53 H84 N2 O13
SMILES:OC1CCC(CC1OC)CC(C)C1OC(=O)C2CCCCN2C(=O)C(=O)C2(O)OC(CC(OC)C(C)=CC=CC=CC(C)CC(C)C(=O)C(OC)C(O)C(C)=CC(C)C(=NOCC)/C1)CCC2C
InChi:InChI=1S/C53H84N2O13/c1-12-66-54-41-31-45(35(5)28-39-22-24-43(56)46(29-39)64-10)67-52(61)42-20-16-17-25-55(42)51(60)50(59)53(62)38(8)21-23-40(68-53)30-44(63-9)33(3)19-15-13-14-18-32(2)26-36(6)47(57)49(65-11)48(58)37(7)27-34(41)4/h13-15,18-19,27,32,34-36,38-40,42-46,48-49,56,58,62H,12,16-17,20-26,28-31H2,1-11H3/b15-13+,18-14+,33-19+,37-27+,54-41-/t32-,34-,35-,36-,38-,39+,40+,42+,43-,44+,45+,46-,48-,49+,53-/m1/s1
定義日:2022-03-09
最終更新日:2022-09-16
公開日:2022-09-21
識別子（ID）:(3S,5Z,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,30R,34aS)-5-(ethoxyimino)-9,27-dihydroxy-3-{(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl}-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-5,6,9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-octadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,11,28,29(4H,31H)-tetrone
KRU
KRU
表記:1,3-dihydroisoindol-2-yl-[(2R,4S)-4-phenylpyrrolidin-1-ium-2-yl]methanone
組成式:C19 H21 N2 O
SMILES:O=C([CH]1C[CH](C[NH2+]1)c2ccccc2)N3Cc4ccccc4C3
InChi:InChI=1S/C19H20N2O/c22-19(21-12-15-8-4-5-9-16(15)13-21)18-10-17(11-20-18)14-6-2-1-3-7-14/h1-9,17-18,20H,10-13H2/p+1/t17-,18-/m1/s1
定義日:2022-06-07
最終更新日:2022-09-16
公開日:2022-09-21
識別子（ID）:1,3-dihydroisoindol-2-yl-[(2~{R},4~{S})-4-phenylpyrrolidin-1-ium-2-yl]methanone
U90
U90
表記:3-O-methyl-alpha-D-mannopyranose
組成式:C7 H14 O6
SMILES:OC1C(OC)C(O)C(CO)OC1O
InChi:InChI=1S/C7H14O6/c1-12-6-4(9)3(2-8)13-7(11)5(6)10/h3-11H,2H2,1H3/t3-,4-,5+,6+,7+/m1/s1
定義日:2022-08-10
最終更新日:2022-09-16
公開日:2022-09-21
識別子（ID）:3-O-methyl-alpha-D-mannopyranose
KIZ
KIZ
表記:[(2~{R})-1-(dimethylamino)-3-(4-fluorophenyl)-1-oxidanylidene-propan-2-yl]azanium
組成式:C11 H16 F N2 O
SMILES:CN(C)C(=O)[CH]([NH3+])Cc1ccc(F)cc1
InChi:InChI=1S/C11H15FN2O/c1-14(2)11(15)10(13)7-8-3-5-9(12)6-4-8/h3-6,10H,7,13H2,1-2H3/p+1/t10-/m1/s1
定義日:2022-05-26
最終更新日:2022-09-16
公開日:2022-09-21
識別子（ID）:[(2~{R})-1-(dimethylamino)-3-(4-fluorophenyl)-1-oxidanylidene-propan-2-yl]azanium
KJF
KJF
表記:[(2~{R})-1-oxidanylidene-4-phenyl-1-pyrrolidin-1-yl-butan-2-yl]azanium
組成式:C14 H21 N2 O
SMILES:[NH3+][CH](CCc1ccccc1)C(=O)N2CCCC2
InChi:InChI=1S/C14H20N2O/c15-13(14(17)16-10-4-5-11-16)9-8-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11,15H2/p+1/t13-/m1/s1
定義日:2022-05-26
最終更新日:2022-09-16
公開日:2022-09-21
識別子（ID）:[(2~{R})-1-oxidanylidene-4-phenyl-1-pyrrolidin-1-yl-butan-2-yl]azanium
KJN
KJN
表記:[(2~{R})-1-(dimethylamino)-1-oxidanylidene-4-phenyl-butan-2-yl]azanium
組成式:C12 H19 N2 O
SMILES:CN(C)C(=O)[CH]([NH3+])CCc1ccccc1
InChi:InChI=1S/C12H18N2O/c1-14(2)12(15)11(13)9-8-10-6-4-3-5-7-10/h3-7,11H,8-9,13H2,1-2H3/p+1/t11-/m1/s1
定義日:2022-05-26
最終更新日:2022-09-16
公開日:2022-09-21
識別子（ID）:[(2~{R})-1-(dimethylamino)-1-oxidanylidene-4-phenyl-butan-2-yl]azanium
KK0
KK0
表記:(5~{S})-5-(4-chlorophenyl)pyrrolidin-2-one
組成式:C10 H10 Cl N O
SMILES:Clc1ccc(cc1)[CH]2CCC(=O)N2
InChi:InChI=1S/C10H10ClNO/c11-8-3-1-7(2-4-8)9-5-6-10(13)12-9/h1-4,9H,5-6H2,(H,12,13)/t9-/m0/s1
定義日:2022-05-26
最終更新日:2022-09-16
公開日:2022-09-21
識別子（ID）:(5~{S})-5-(4-chlorophenyl)pyrrolidin-2-one
YQ1
YQ1
表記:1-(tripentyl-$l^{4}-azanyl)pentane
組成式:C20 H44 N
SMILES:CCCCC[N](CCCCC)(CCCCC)CCCCC
InChi:InChI=1S/C20H44N/c1-5-9-13-17-21(18-14-10-6-2,19-15-11-7-3)20-16-12-8-4/h5-20H2,1-4H3
定義日:2021-03-22
最終更新日:2022-09-16
公開日:2022-09-21
識別子（ID）:1-(tripentyl-$l^{4}-azanyl)pentane
KZF
KZF
表記:2-(cyclohexylazaniumyl)ethanesulfonate
組成式:C8 H17 N O3 S
SMILES:[O-][S](=O)(=O)CC[NH2+]C1CCCCC1
InChi:InChI=1S/C8H17NO3S/c10-13(11,12)7-6-9-8-4-2-1-3-5-8/h8-9H,1-7H2,(H,10,11,12)
定義日:2022-06-08
最終更新日:2022-09-16
公開日:2022-09-21
識別子（ID）:2-(cyclohexylazaniumyl)ethanesulfonate
UBH
UBH
表記:3-O-methyl-alpha-D-rhamnopyranose
組成式:C7 H14 O5
SMILES:OC1C(OC)C(O)C(C)OC1O
InChi:InChI=1S/C7H14O5/c1-3-4(8)6(11-2)5(9)7(10)12-3/h3-10H,1-2H3/t3-,4-,5+,6+,7+/m1/s1
別名:6-deoxy-3-O-methyl-alpha-D-mannopyranose
定義日:2022-08-16
最終更新日:2022-09-16
公開日:2022-09-21
識別子（ID）:6-deoxy-3-O-methyl-alpha-D-mannopyranose
YQ4
YQ4
表記:(~{R})-phenyl-[4-[(tributyl-$l^{4}-azanyl)methyl]phenyl]methanol
組成式:C26 H40 N O
SMILES:CCCC[N](CCCC)(CCCC)Cc1ccc(cc1)[CH](O)c2ccccc2
InChi:InChI=1S/C26H40NO/c1-4-7-19-27(20-8-5-2,21-9-6-3)22-23-15-17-25(18-16-23)26(28)24-13-11-10-12-14-24/h10-18,26,28H,4-9,19-22H2,1-3H3/t26-/m1/s1
定義日:2021-03-22
最終更新日:2022-09-16
公開日:2022-09-21
識別子（ID）:(~{R})-phenyl-[4-[(tributyl-$l^{4}-azanyl)methyl]phenyl]methanol
UBO
UBO
表記:beta-D-rhamnopyranose
組成式:C6 H12 O5
SMILES:OC1C(O)C(C)OC(O)C1O
InChi:InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6-/m1/s1
別名:6-deoxy-beta-D-mannopyranose
定義日:2022-08-16
最終更新日:2022-09-16
公開日:2022-09-21
識別子（ID）:6-deoxy-beta-D-mannopyranose
KKI
KKI
表記:2-[4-[(2~{R},4~{S})-4-phenylpyrrolidin-2-yl]carbonylpiperazin-1-yl]pyridine-3-carbonitrile
組成式:C21 H23 N5 O
SMILES:O=C([CH]1C[CH](CN1)c2ccccc2)N3CCN(CC3)c4ncccc4C#N
InChi:InChI=1S/C21H23N5O/c22-14-17-7-4-8-23-20(17)25-9-11-26(12-10-25)21(27)19-13-18(15-24-19)16-5-2-1-3-6-16/h1-8,18-19,24H,9-13,15H2/t18-,19-/m1/s1
定義日:2022-05-26
最終更新日:2022-09-16
公開日:2022-09-21
識別子（ID）:2-[4-[(2~{R},4~{S})-4-phenylpyrrolidin-2-yl]carbonylpiperazin-1-yl]pyridine-3-carbonitrile
KKW
KKW
表記:[(2~{R},4~{S})-4-(3-chlorophenyl)pyrrolidin-2-yl]-(4-thieno[2,3-c]pyridin-7-ylpiperazin-1-yl)methanone
組成式:C22 H23 Cl N4 O S
SMILES:Clc1cccc(c1)[CH]2CN[CH](C2)C(=O)N3CCN(CC3)c4nccc5ccsc45
InChi:InChI=1S/C22H23ClN4OS/c23-18-3-1-2-16(12-18)17-13-19(25-14-17)22(28)27-9-7-26(8-10-27)21-20-15(4-6-24-21)5-11-29-20/h1-6,11-12,17,19,25H,7-10,13-14H2/t17-,19-/m1/s1
定義日:2022-05-26
最終更新日:2022-09-16
公開日:2022-09-21
識別子（ID）:[(2~{R},4~{S})-4-(3-chlorophenyl)pyrrolidin-2-yl]-(4-thieno[2,3-c]pyridin-7-ylpiperazin-1-yl)methanone

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