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PQP
PQP
表記:4-(1H-imidazol-1-yl)benzoic acid
組成式:C10 H8 N2 O2
SMILES:c1cn(cn1)c2ccc(C(O)=O)cc2
InChi:InChI=1S/C10H8N2O2/c13-10(14)8-1-3-9(4-2-8)12-6-5-11-7-12/h1-7H,(H,13,14)
定義日:2019-08-21
最終更新日:2020-08-21
公開日:2020-08-26
識別子（ID）:4-(1H-imidazol-1-yl)benzoic acid
QMT
QMT
表記:2-[6-azanyl-5-[(3~{R})-3-phenoxypiperidin-1-yl]pyridazin-3-yl]phenol
組成式:C21 H22 N4 O2
SMILES:Nc1nnc(cc1N2CCC[CH](C2)Oc3ccccc3)c4ccccc4O
InChi:InChI=1S/C21H22N4O2/c22-21-19(13-18(23-24-21)17-10-4-5-11-20(17)26)25-12-6-9-16(14-25)27-15-7-2-1-3-8-15/h1-5,7-8,10-11,13,16,26H,6,9,12,14H2,(H2,22,24)/t16-/m1/s1
別名:MW278
定義日:2020-07-06
最終更新日:2020-08-21
公開日:2020-08-26
識別子（ID）:2-[6-azanyl-5-[(3~{R})-3-phenoxypiperidin-1-yl]pyridazin-3-yl]phenol
QMW
QMW
表記:1-[3-azanyl-6-(2-hydroxyphenyl)pyridazin-4-yl]piperidin-4-ol
組成式:C15 H18 N4 O2
SMILES:Nc1nnc(cc1N2CCC(O)CC2)c3ccccc3O
InChi:InChI=1S/C15H18N4O2/c16-15-13(19-7-5-10(20)6-8-19)9-12(17-18-15)11-3-1-2-4-14(11)21/h1-4,9-10,20-21H,5-8H2,(H2,16,18)
別名:DP28
定義日:2020-07-06
最終更新日:2020-08-21
公開日:2020-08-26
識別子（ID）:1-[3-azanyl-6-(2-hydroxyphenyl)pyridazin-4-yl]piperidin-4-ol
VJ1
VJ1
表記:2-deoxy-3-O-[(1R,3R)-1,3-dihydroxytetradecyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphono-alpha-D-glucopyranose
組成式:C34 H68 N O12 P
SMILES:C(=O)(CC(CCCCCCCCCCC)O)NC1C(OP(O)(O)=O)OC(C(C1OC(CC(CCCCCCCCCCC)O)O)O)CO
InChi:InChI=1S/C34H68NO12P/c1-3-5-7-9-11-13-15-17-19-21-26(37)23-29(39)35-31-33(32(41)28(25-36)45-34(31)47-48(42,43)44)46-30(40)24-27(38)22-20-18-16-14-12-10-8-6-4-2/h26-28,30-34,36-38,40-41H,3-25H2,1-2H3,(H,35,39)(H2,42,43,44)/t26-,27-,28-,30-,31-,32-,33-,34-/m1/s1
定義日:2020-08-13
最終更新日:2020-08-21
公開日:2020-08-26
識別子（ID）:2-deoxy-3-O-[(1R,3R)-1,3-dihydroxytetradecyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphono-alpha-D-glucopyranose
VJ4
VJ4
表記:2-deoxy-2-{[(1S,3R)-1-hydroxy-3-(pentanoyloxy)undecyl]amino}-4-O-phosphono-alpha-D-glucopyranose
組成式:C22 H44 N O11 P
SMILES:N(C(CC(OC(=O)CCCC)CCCCCCCC)O)C1C(OC(C(OP(O)(=O)O)C1O)CO)O
InChi:InChI=1S/C22H44NO11P/c1-3-5-7-8-9-10-11-15(32-18(26)12-6-4-2)13-17(25)23-19-20(27)21(34-35(29,30)31)16(14-24)33-22(19)28/h15-17,19-25,27-28H,3-14H2,1-2H3,(H2,29,30,31)/t15-,16-,17+,19-,20-,21-,22-/m1/s1
定義日:2020-08-13
最終更新日:2020-08-21
公開日:2020-08-26
識別子（ID）:2-deoxy-2-{[(1S,3R)-1-hydroxy-3-(pentanoyloxy)undecyl]amino}-4-O-phosphono-beta-D-glucopyranose
88B
88B
表記:4-diazanyl-4-oxidanylidene-butanoic acid
組成式:C4 H8 N2 O3
SMILES:NNC(=O)CCC(O)=O
InChi:InChI=1S/C4H8N2O3/c5-6-3(7)1-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)
定義日:2019-07-25
最終更新日:2020-08-21
公開日:2020-08-26
識別子（ID）:4-diazanyl-4-oxidanylidene-butanoic acid
DV6
DV6
表記:[(2S)-3-[(2S)-2-(disulfanyl)-2,3-dihydro-1H-imidazol-4-yl]-1-oxidanyl-1-oxidanylidene-propan-2-yl]-trimethyl-azanium
組成式:C9 H18 N3 O2 S2
SMILES:C[N+](C)(C)[CH](CC1=CN[CH](N1)SS)C(O)=O
InChi:InChI=1S/C9H17N3O2S2/c1-12(2,3)7(8(13)14)4-6-5-10-9(11-6)16-15/h5,7,9-11H,4H2,1-3H3,(H-,13,14,15)/p+1/t7-,9-/m0/s1
定義日:2019-09-03
最終更新日:2020-08-21
公開日:2020-08-26
識別子（ID）:[(2~{S})-3-[(2~{S})-2-(disulfanyl)-2,3-dihydro-1~{H}-imidazol-4-yl]-1-oxidanyl-1-oxidanylidene-propan-2-yl]-trimethyl-azanium
E4U
E4U
表記:[(1~{R})-1-[[(2~{S})-2-[[2,5-bis(chloranyl)phenyl]carbonylamino]-3-(1~{H}-indol-3-yl)propanoyl]amino]-3-methyl-butyl]boronic acid
組成式:C23 H26 B Cl2 N3 O4
SMILES:CC(C)C[CH](NC(=O)[CH](Cc1c[nH]c2ccccc12)NC(=O)c3cc(Cl)ccc3Cl)B(O)O
InChi:InChI=1S/C23H26BCl2N3O4/c1-13(2)9-21(24(32)33)29-23(31)20(10-14-12-27-19-6-4-3-5-16(14)19)28-22(30)17-11-15(25)7-8-18(17)26/h3-8,11-13,20-21,27,32-33H,9-10H2,1-2H3,(H,28,30)(H,29,31)/t20-,21-/m0/s1
定義日:2019-10-16
最終更新日:2020-08-21
公開日:2020-08-26
識別子（ID）:[(1~{R})-1-[[(2~{S})-2-[[2,5-bis(chloranyl)phenyl]carbonylamino]-3-(1~{H}-indol-3-yl)propanoyl]amino]-3-methyl-butyl]boronic acid
E5Z
E5Z
表記:~{N}-[3-[(~{E})-2-(1~{H}-imidazol-5-yl)ethylideneamino]-3-oxidanylidene-propyl]-4-sulfamoyl-benzamide
組成式:C15 H17 N5 O4 S
SMILES:N[S](=O)(=O)c1ccc(cc1)C(=O)NCCC(=O)N=CCc2[nH]cnc2
InChi:InChI=1S/C15H17N5O4S/c16-25(23,24)13-3-1-11(2-4-13)15(22)19-8-6-14(21)18-7-5-12-9-17-10-20-12/h1-4,7,9-10H,5-6,8H2,(H,17,20)(H,19,22)(H2,16,23,24)/b18-7+
定義日:2018-02-20
最終更新日:2020-08-21
公開日:2020-08-26
識別子（ID）:~{N}-[3-[(~{E})-2-(1~{H}-imidazol-5-yl)ethylideneamino]-3-oxidanylidene-propyl]-4-sulfamoyl-benzamide
E68
E68
表記:~{N}-[2-[2-(1~{H}-imidazol-4-yl)ethylamino]-2-oxidanylidene-ethyl]-4-sulfamoyl-benzamide
組成式:C14 H17 N5 O4 S
SMILES:N[S](=O)(=O)c1ccc(cc1)C(=O)NCC(=O)NCCc2c[nH]cn2
InChi:InChI=1S/C14H17N5O4S/c15-24(22,23)12-3-1-10(2-4-12)14(21)18-8-13(20)17-6-5-11-7-16-9-19-11/h1-4,7,9H,5-6,8H2,(H,16,19)(H,17,20)(H,18,21)(H2,15,22,23)
定義日:2018-02-20
最終更新日:2020-08-21
公開日:2020-08-26
識別子（ID）:~{N}-[2-[2-(1~{H}-imidazol-4-yl)ethylamino]-2-oxidanylidene-ethyl]-4-sulfamoyl-benzamide
E6B
E6B
表記:~{N}-[2-(1~{H}-imidazol-4-yl)ethyl]-4-sulfamoyl-benzamide
組成式:C12 H14 N4 O3 S
SMILES:N[S](=O)(=O)c1ccc(cc1)C(=O)NCCc2c[nH]cn2
InChi:InChI=1S/C12H14N4O3S/c13-20(18,19)11-3-1-9(2-4-11)12(17)15-6-5-10-7-14-8-16-10/h1-4,7-8H,5-6H2,(H,14,16)(H,15,17)(H2,13,18,19)
定義日:2018-02-20
最終更新日:2020-08-21
公開日:2020-08-26
識別子（ID）:~{N}-[2-(1~{H}-imidazol-4-yl)ethyl]-4-sulfamoyl-benzamide
F4U
F4U
表記:2-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]-5-oxidanyl-isoindole-1,3-dione
組成式:C13 H10 N2 O5
SMILES:Oc1ccc2C(=O)N([CH]3CCC(=O)NC3=O)C(=O)c2c1
InChi:InChI=1S/C13H10N2O5/c16-6-1-2-7-8(5-6)13(20)15(12(7)19)9-3-4-10(17)14-11(9)18/h1-2,5,9,16H,3-4H2,(H,14,17,18)/t9-/m0/s1
定義日:2020-03-26
最終更新日:2020-08-21
公開日:2020-08-26
識別子（ID）:2-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]-5-oxidanyl-isoindole-1,3-dione
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
FFR
FFR
表記:2-[[4-[6-[(4-cyano-2-fluoranyl-phenyl)methoxy]pyridin-2-yl]-3,6-dihydro-2~{H}-pyridin-1-yl]methyl]-3-[[(2~{S})-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
組成式:C30 H27 F N6 O4
SMILES:OC(=O)c1ccc2nc(CN3CCC(=CC3)c4cccc(OCc5ccc(cc5F)C#N)n4)n(C[CH]6CCO6)c2n1
InChi:InChI=1S/C30H27FN6O4/c31-23-14-19(15-32)4-5-21(23)18-41-28-3-1-2-24(34-28)20-8-11-36(12-9-20)17-27-33-25-6-7-26(30(38)39)35-29(25)37(27)16-22-10-13-40-22/h1-8,14,22H,9-13,16-18H2,(H,38,39)/t22-/m0/s1
定義日:2020-05-11
最終更新日:2020-08-21
公開日:2020-08-26
識別子（ID）:2-[[4-[6-[(4-cyano-2-fluoranyl-phenyl)methoxy]pyridin-2-yl]-3,6-dihydro-2~{H}-pyridin-1-yl]methyl]-3-[[(2~{S})-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
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
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
N1E
N1E
表記:methyl quinoline-6-carboxylate
組成式:C11 H9 N O2
SMILES:COC(=O)c1ccc2ncccc2c1
InChi:InChI=1S/C11H9NO2/c1-14-11(13)9-4-5-10-8(7-9)3-2-6-12-10/h2-7H,1H3
定義日:2019-11-06
最終更新日:2020-08-14
公開日:2020-08-19
識別子（ID）:methyl quinoline-6-carboxylate
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

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