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F66
F66
表記:2-(2-methyl-1H-indol-3-yl)ethanamine
組成式:C11 H14 N2
SMILES:Cc1[nH]c2ccccc2c1CCN
InChi:InChI=1S/C11H14N2/c1-8-9(6-7-12)10-4-2-3-5-11(10)13-8/h2-5,13H,6-7,12H2,1H3
別名:2-Methyltryptamine
定義日:2020-04-01
最終更新日:2020-08-21
公開日:2020-08-26
識別子（ID）:2-(2-methyl-1~{H}-indol-3-yl)ethanamine
S7D
S7D
表記:1-[(2~{S})-2-methylmorpholin-4-yl]-2-pyrazol-1-yl-ethanone
組成式:C10 H15 N3 O2
SMILES:C[CH]1CN(CCO1)C(=O)Cn2cccn2
InChi:InChI=1S/C10H15N3O2/c1-9-7-12(5-6-15-9)10(14)8-13-4-2-3-11-13/h2-4,9H,5-8H2,1H3/t9-/m0/s1
定義日:2020-03-05
最終更新日:2020-08-20
公開日:2020-03-25
識別子（ID）:1-[(2~{S})-2-methylmorpholin-4-yl]-2-pyrazol-1-yl-ethanone
4GC
4GC
表記:Beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-alpha-D-glucopyranose
組成式:C24 H42 O21
SMILES:O(C2C(OC(OC1C(O)C(O)C(O)OC1CO)C(O)C2O)CO)C4OC(C(OC3OC(CO)C(O)C(O)C3O)C(O)C4O)CO
InChi:InChI=1S/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21+,22+,23+,24+/m1/s1
定義日:2008-11-11
最終更新日:2020-08-19
識別子（ID）:beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-alpha-D-glucopyranose
NVQ
NVQ
表記:~{N}-[1-[(4-bromophenyl)methyl]-6-[3-(methylamino)propylamino]-2,4-bis(oxidanylidene)pyrimidin-5-yl]-~{N}-methyl-benzenesulfonamide
組成式:C22 H26 Br N5 O4 S
SMILES:CNCCCNC1=C(N(C)[S](=O)(=O)c2ccccc2)C(=O)NC(=O)N1Cc3ccc(Br)cc3
InChi:InChI=1S/C22H26BrN5O4S/c1-24-13-6-14-25-20-19(27(2)33(31,32)18-7-4-3-5-8-18)21(29)26-22(30)28(20)15-16-9-11-17(23)12-10-16/h3-5,7-12,24-25H,6,13-15H2,1-2H3,(H,26,29,30)
定義日:2019-12-16
最終更新日:2020-08-14
公開日:2020-08-19
識別子（ID）:~{N}-[1-[(4-bromophenyl)methyl]-6-[3-(methylamino)propylamino]-2,4-bis(oxidanylidene)pyrimidin-5-yl]-~{N}-methyl-benzenesulfonamide
O9Z
O9Z
表記:2-(4-fluorophenyl)-5,7-bis(oxidanyl)chromen-4-one
組成式:C15 H9 F O4
SMILES:Oc1cc(O)c2C(=O)C=C(Oc2c1)c3ccc(F)cc3
InChi:InChI=1S/C15H9FO4/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,17-18H
定義日:2020-02-25
最終更新日:2020-08-14
公開日:2020-08-19
識別子（ID）:2-(4-fluorophenyl)-5,7-bis(oxidanyl)chromen-4-one
G8L
G8L
表記:quinoline-8-sulfonamide
組成式:C9 H8 N2 O2 S
SMILES:N[S](=O)(=O)c1cccc2cccnc12
InChi:InChI=1S/C9H8N2O2S/c10-14(12,13)8-5-1-3-7-4-2-6-11-9(7)8/h1-6H,(H2,10,12,13)
定義日:2020-08-05
最終更新日:2020-08-14
公開日:2020-08-19
識別子（ID）:quinoline-8-sulfonamide
G8O
G8O
表記:2,4-dimethoxy-5-thiophen-2-yl-benzoic acid
組成式:C13 H12 O4 S
SMILES:COc1cc(OC)c(cc1C(O)=O)c2sccc2
InChi:InChI=1S/C13H12O4S/c1-16-10-7-11(17-2)9(13(14)15)6-8(10)12-4-3-5-18-12/h3-7H,1-2H3,(H,14,15)
定義日:2020-08-06
最終更新日:2020-08-14
公開日:2020-08-19
識別子（ID）:2,4-dimethoxy-5-thiophen-2-yl-benzoic acid
POJ
POJ
表記:N-[4-({(2S)-2-[(morpholin-4-yl)methyl]pyrrolidin-1-yl}sulfonyl)phenyl]-N'-[4-(trifluoromethyl)phenyl]urea
組成式:C23 H27 F3 N4 O4 S
SMILES:c2(ccc(NC(Nc1ccc(cc1)C(F)(F)F)=O)cc2)S(N4CCCC4CN3CCOCC3)(=O)=O
InChi:InChI=1S/C23H27F3N4O4S/c24-23(25,26)17-3-5-18(6-4-17)27-22(31)28-19-7-9-21(10-8-19)35(32,33)30-11-1-2-20(30)16-29-12-14-34-15-13-29/h3-10,20H,1-2,11-16H2,(H2,27,28,31)/t20-/m0/s1
定義日:2019-08-16
最終更新日:2020-08-14
公開日:2020-08-19
識別子（ID）:N-[4-({(2S)-2-[(morpholin-4-yl)methyl]pyrrolidin-1-yl}sulfonyl)phenyl]-N'-[4-(trifluoromethyl)phenyl]urea
PZ8
PZ8
表記:1-(3-chlorophenyl)-2,5-dimethyl-pyrrole-3-carboxylic acid
組成式:C13 H12 Cl N O2
SMILES:Cc1cc(C(O)=O)c(C)n1c2cccc(Cl)c2
InChi:InChI=1S/C13H12ClNO2/c1-8-6-12(13(16)17)9(2)15(8)11-5-3-4-10(14)7-11/h3-7H,1-2H3,(H,16,17)
定義日:2020-05-04
最終更新日:2020-08-14
公開日:2020-08-19
識別子（ID）:1-(3-chlorophenyl)-2,5-dimethyl-pyrrole-3-carboxylic acid
QL1
QL1
表記:(5R)-2-amino-5-(4-methoxyphenyl)-3-methyl-5-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]decan-1-yl]-3,5-dihydro-4H-imidazol-4-one
組成式:C21 H27 N3 O2
SMILES:N4(C(N)=NC(C13CC2CC(C1)CC(C2)C3)(C4=O)c5ccc(cc5)OC)C
InChi:InChI=1S/C21H27N3O2/c1-24-18(25)21(23-19(24)22,16-3-5-17(26-2)6-4-16)20-10-13-7-14(11-20)9-15(8-13)12-20/h3-6,13-15H,7-12H2,1-2H3,(H2,22,23)/t13-,14+,15-,20-,21-/m1/s1
定義日:2019-11-12
最終更新日:2020-08-14
公開日:2020-08-19
識別子（ID）:(5R)-2-amino-5-(4-methoxyphenyl)-3-methyl-5-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]decan-1-yl]-3,5-dihydro-4H-imidazol-4-one
QME
QME
表記:2-[(2~{R})-piperidin-2-yl]-1~{H}-indole
組成式:C13 H16 N2
SMILES:C1CC[CH](NC1)c2[nH]c3ccccc3c2
InChi:InChI=1S/C13H16N2/c1-2-6-11-10(5-1)9-13(15-11)12-7-3-4-8-14-12/h1-2,5-6,9,12,14-15H,3-4,7-8H2/t12-/m1/s1
定義日:2020-06-30
最終更新日:2020-08-14
公開日:2020-08-19
識別子（ID）:2-[(2~{R})-piperidin-2-yl]-1~{H}-indole
MUK
MUK
表記:4,6-dimethyl-~{N}-phenyl-pyrimidin-2-amine
組成式:C12 H13 N3
SMILES:Cc1cc(C)nc(Nc2ccccc2)n1
InChi:InChI=1S/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15)
定義日:2019-10-24
最終更新日:2020-08-14
公開日:2020-08-19
識別子（ID）:4,6-dimethyl-~{N}-phenyl-pyrimidin-2-amine
MZW
MZW
表記:5-ethyl-1,3,4-thiadiazol-2-amine
組成式:C4 H7 N3 S
SMILES:CCc1sc(N)nn1
InChi:InChI=1S/C4H7N3S/c1-2-3-6-7-4(5)8-3/h2H2,1H3,(H2,5,7)
定義日:2019-10-30
最終更新日:2020-08-14
公開日:2020-08-19
識別子（ID）:5-ethyl-1,3,4-thiadiazol-2-amine
N0E
N0E
表記:~{N}-(4-hydroxyphenyl)-3-phenyl-propanamide
組成式:C15 H15 N O2
SMILES:Oc1ccc(NC(=O)CCc2ccccc2)cc1
InChi:InChI=1S/C15H15NO2/c17-14-9-7-13(8-10-14)16-15(18)11-6-12-4-2-1-3-5-12/h1-5,7-10,17H,6,11H2,(H,16,18)
定義日:2019-11-04
最終更新日:2020-08-14
公開日:2020-08-19
識別子（ID）:~{N}-(4-hydroxyphenyl)-3-phenyl-propanamide
N0H
N0H
表記:~{N}-(2-hydroxyphenyl)-2-phenoxy-ethanamide
組成式:C14 H13 N O3
SMILES:Oc1ccccc1NC(=O)COc2ccccc2
InChi:InChI=1S/C14H13NO3/c16-13-9-5-4-8-12(13)15-14(17)10-18-11-6-2-1-3-7-11/h1-9,16H,10H2,(H,15,17)
定義日:2019-11-04
最終更新日:2020-08-14
公開日:2020-08-19
識別子（ID）:~{N}-(2-hydroxyphenyl)-2-phenoxy-ethanamide
N0K
N0K
表記:5-[ethyl(methyl)amino]-~{N}-[6-[[(1~{S},2~{R},3~{S},4~{R})-2-(hydroxymethyl)-3,4-bis(oxidanyl)cyclopentyl]amino]hexyl]naphthalene-1-sulfonamide
組成式:C24 H37 N3 O5 S
SMILES:CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCCCCCN[CH]3C[CH](O)[CH](O)[CH]3CO
InChi:InChI=1S/C24H37N3O5S/c1-27(2)21-11-7-10-18-17(21)9-8-12-23(18)33(31,32)26-14-6-4-3-5-13-25-20-15-22(29)24(30)19(20)16-28/h7-12,19-20,22,24-26,28-30H,3-6,13-16H2,1-2H3/t19-,20-,22+,24-/m0/s1
定義日:2019-11-04
最終更新日:2020-08-14
公開日:2020-08-19
識別子（ID）:5-(dimethylamino)-~{N}-[6-[[(1~{S},2~{R},3~{S},4~{R})-2-(hydroxymethyl)-3,4-bis(oxidanyl)cyclopentyl]amino]hexyl]naphthalene-1-sulfonamide
N0N
N0N
表記:5-(dimethylamino)-~{N}-[6-[[(1~{R},2~{R},3~{S},4~{S},5~{S})-2-(hydroxymethyl)-3,4,5-tris(oxidanyl)cyclopentyl]amino]hexyl]naphthalene-1-sulfonamide
組成式:C24 H37 N3 O6 S
SMILES:CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCCCCCN[CH]3[CH](O)[CH](O)[CH](O)[CH]3CO
InChi:InChI=1S/C24H37N3O6S/c1-27(2)19-11-7-10-17-16(19)9-8-12-20(17)34(32,33)26-14-6-4-3-5-13-25-21-18(15-28)22(29)24(31)23(21)30/h7-12,18,21-26,28-31H,3-6,13-15H2,1-2H3/t18-,21+,22-,23-,24-/m0/s1
定義日:2019-11-04
最終更新日:2020-08-14
公開日:2020-08-19
識別子（ID）:5-(dimethylamino)-~{N}-[6-[[(1~{R},2~{R},3~{S},4~{S},5~{S})-2-(hydroxymethyl)-3,4,5-tris(oxidanyl)cyclopentyl]amino]hexyl]naphthalene-1-sulfonamide
N0Q
N0Q
表記:5-(dimethylamino)-~{N}-[6-[(2~{R},3~{R},4~{S},5~{R})-3-(hydroxymethyl)-4,5-bis(oxidanyl)piperidin-2-yl]hexyl]naphthalene-1-sulfonamide
組成式:C24 H37 N3 O5 S
SMILES:CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCCCCC[CH]3NC[CH](O)[CH](O)[CH]3CO
InChi:InChI=1S/C24H37N3O5S/c1-27(2)21-12-7-10-18-17(21)9-8-13-23(18)33(31,32)26-14-6-4-3-5-11-20-19(16-28)24(30)22(29)15-25-20/h7-10,12-13,19-20,22,24-26,28-30H,3-6,11,14-16H2,1-2H3/t19-,20+,22+,24-/m0/s1
定義日:2019-11-04
最終更新日:2020-08-14
公開日:2020-08-19
識別子（ID）:5-(dimethylamino)-~{N}-[6-[(2~{R},3~{R},4~{S},5~{R})-3-(hydroxymethyl)-4,5-bis(oxidanyl)piperidin-2-yl]hexyl]naphthalene-1-sulfonamide
N0T
N0T
表記:(1~{S},2~{S},3~{S},4~{R},5~{R})-4-(hydroxymethyl)-5-(octylamino)cyclopentane-1,2,3-triol
組成式:C14 H29 N O4
SMILES:CCCCCCCCN[CH]1[CH](O)[CH](O)[CH](O)[CH]1CO
InChi:InChI=1S/C14H29NO4/c1-2-3-4-5-6-7-8-15-11-10(9-16)12(17)14(19)13(11)18/h10-19H,2-9H2,1H3/t10-,11+,12-,13-,14-/m0/s1
定義日:2019-11-04
最終更新日:2020-08-14
公開日:2020-08-19
識別子（ID）:(1~{S},2~{S},3~{S},4~{R},5~{R})-4-(hydroxymethyl)-5-(octylamino)cyclopentane-1,2,3-triol
N0W
N0W
表記:5-(dimethylamino)-~{N}-[6-[(2~{S},3~{R},4~{S},5~{R})-3-(hydroxymethyl)-4,5-bis(oxidanyl)piperidin-2-yl]hexyl]naphthalene-1-sulfonamide
組成式:C24 H37 N3 O5 S
SMILES:CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCCCCC[CH]3NC[CH](O)[CH](O)[CH]3CO
InChi:InChI=1S/C24H37N3O5S/c1-27(2)21-12-7-10-18-17(21)9-8-13-23(18)33(31,32)26-14-6-4-3-5-11-20-19(16-28)24(30)22(29)15-25-20/h7-10,12-13,19-20,22,24-26,28-30H,3-6,11,14-16H2,1-2H3/t19-,20-,22+,24-/m0/s1
定義日:2019-11-04
最終更新日:2020-08-14
公開日:2020-08-19
識別子（ID）:5-(dimethylamino)-~{N}-[6-[(2~{S},3~{R},4~{S},5~{R})-3-(hydroxymethyl)-4,5-bis(oxidanyl)piperidin-2-yl]hexyl]naphthalene-1-sulfonamide
QAD
QAD
表記:4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid
組成式:C14 H14 O5 S
SMILES:O=C(CCC(=O)c2sc1cc(OC)c(cc1c2)OC)O
InChi:InChI=1S/C14H14O5S/c1-18-10-5-8-6-13(9(15)3-4-14(16)17)20-12(8)7-11(10)19-2/h5-7H,3-4H2,1-2H3,(H,16,17)
定義日:2019-10-09
最終更新日:2020-08-14
公開日:2020-08-19
識別子（ID）:4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid
QAV
QAV
表記:4,4'-[propane-1,3-diylbis(6-methoxy-1-benzothiene-5,2-diyl)]bis(4-oxobutanoic acid)
組成式:C29 H28 O8 S2
SMILES:OC(CCC(=O)c1sc2cc(OC)c(cc2c1)CCCc4cc3cc(sc3cc4OC)C(CCC(O)=O)=O)=O
InChi:InChI=1S/C29H28O8S2/c1-36-22-14-24-18(12-26(38-24)20(30)6-8-28(32)33)10-16(22)4-3-5-17-11-19-13-27(21(31)7-9-29(34)35)39-25(19)15-23(17)37-2/h10-15H,3-9H2,1-2H3,(H,32,33)(H,34,35)
定義日:2019-10-10
最終更新日:2020-08-14
公開日:2020-08-19
識別子（ID）:4,4'-[propane-1,3-diylbis(6-methoxy-1-benzothiene-5,2-diyl)]bis(4-oxobutanoic acid)
QB1
QB1
表記:4-[6-(3-{[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-5-yl]oxy}propoxy)-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
組成式:C29 H28 O10 S2
SMILES:O=C(O)CCC(=O)c1sc2c(c1)cc(c(c2)OCCCOc4c(OC)cc3sc(C(=O)CCC(O)=O)cc3c4)OC
InChi:InChI=1S/C29H28O10S2/c1-36-20-10-16-12-26(18(30)4-6-28(32)33)41-25(16)15-23(20)39-9-3-8-38-22-11-17-13-27(19(31)5-7-29(34)35)40-24(17)14-21(22)37-2/h10-15H,3-9H2,1-2H3,(H,32,33)(H,34,35)
定義日:2019-10-10
最終更新日:2020-08-14
公開日:2020-08-19
識別子（ID）:4-[6-(3-{[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-5-yl]oxy}propoxy)-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
QB7
QB7
表記:4-[6-(3-{[2-(3-carboxypropanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy}propoxy)-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
組成式:C29 H27 F O10 S2
SMILES:O=C(O)CCC(=O)c1sc2c(c1)cc(c(c2)OCCCOc4c(OC)cc3sc(C(=O)CCC(O)=O)cc3c4F)OC
InChi:InChI=1S/C29H27FO10S2/c1-37-19-10-15-11-24(17(31)4-6-26(33)34)41-22(15)13-20(19)39-8-3-9-40-29-21(38-2)14-23-16(28(29)30)12-25(42-23)18(32)5-7-27(35)36/h10-14H,3-9H2,1-2H3,(H,33,34)(H,35,36)
定義日:2019-10-10
最終更新日:2020-08-14
公開日:2020-08-19
識別子（ID）:4-[6-(3-{[2-(3-carboxypropanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy}propoxy)-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
QBA
QBA
表記:4,4'-{propane-1,3-diylbis[oxy(5-methoxy-1-benzothiene-6,2-diyl)]}bis(4-oxobutanoic acid)
組成式:C29 H28 O10 S2
SMILES:O=C(O)CCC(=O)c1cc2c(s1)cc(c(c2)OC)OCCCOc3c(cc4c(c3)sc(C(=O)CCC(O)=O)c4)OC
InChi:InChI=1S/C29H28O10S2/c1-36-20-10-16-12-26(18(30)4-6-28(32)33)40-24(16)14-22(20)38-8-3-9-39-23-15-25-17(11-21(23)37-2)13-27(41-25)19(31)5-7-29(34)35/h10-15H,3-9H2,1-2H3,(H,32,33)(H,34,35)
定義日:2019-10-10
最終更新日:2020-08-14
公開日:2020-08-19
識別子（ID）:4,4'-{propane-1,3-diylbis[oxy(5-methoxy-1-benzothiene-6,2-diyl)]}bis(4-oxobutanoic acid)

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