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KBO
KBO
表記:2-ethyl-2-methanoyl-~{N}-[3-[[4-(quinolin-8-ylmethyl)piperazin-1-yl]methyl]phenyl]butanamide
組成式:C28 H34 N4 O2
SMILES:CCC(CC)(C=O)C(=O)Nc1cccc(CN2CCN(CC2)Cc3cccc4cccnc34)c1
InChi:InChI=1S/C28H34N4O2/c1-3-28(4-2,21-33)27(34)30-25-12-5-8-22(18-25)19-31-14-16-32(17-15-31)20-24-10-6-9-23-11-7-13-29-26(23)24/h5-13,18,21H,3-4,14-17,19-20H2,1-2H3,(H,30,34)
定義日:2022-05-23
最終更新日:2022-09-23
公開日:2022-09-28
識別子（ID）:2-ethyl-2-methanoyl-~{N}-[3-[[4-(quinolin-8-ylmethyl)piperazin-1-yl]methyl]phenyl]butanamide
KFC
KFC
表記:~{N}-cyclopentyl-6-methyl-4-phenylazanyl-quinoline-2-carboxamide
組成式:C22 H23 N3 O
SMILES:Cc1ccc2nc(cc(Nc3ccccc3)c2c1)C(=O)NC4CCCC4
InChi:InChI=1S/C22H23N3O/c1-15-11-12-19-18(13-15)20(23-16-7-3-2-4-8-16)14-21(25-19)22(26)24-17-9-5-6-10-17/h2-4,7-8,11-14,17H,5-6,9-10H2,1H3,(H,23,25)(H,24,26)
定義日:2022-05-25
最終更新日:2022-09-23
公開日:2022-09-28
識別子（ID）:~{N}-cyclopentyl-6-methyl-4-phenylazanyl-quinoline-2-carboxamide
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
N6K
N6K
表記:~{N}-(1~{H}-indazol-5-ylmethyl)ethanesulfonamide
組成式:C10 H13 N3 O2 S
SMILES:CC[S](=O)(=O)NCc1ccc2[nH]ncc2c1
InChi:InChI=1S/C10H13N3O2S/c1-2-16(14,15)12-6-8-3-4-10-9(5-8)7-11-13-10/h3-5,7,12H,2,6H2,1H3,(H,11,13)
別名:N-(1H-indazol-5-ylmethyl)ethenesulfonamide (precursor)
定義日:2022-08-12
最終更新日:2022-09-23
公開日:2022-09-28
識別子（ID）:~{N}-(1~{H}-indazol-5-ylmethyl)ethanesulfonamide
NB3
NB3
表記:~{N}-[(1-methylindazol-3-yl)methyl]propanamide
組成式:C12 H15 N3 O
SMILES:CCC(=O)NCc1nn(C)c2ccccc12
InChi:InChI=1S/C12H15N3O/c1-3-12(16)13-8-10-9-6-4-5-7-11(9)15(2)14-10/h4-7H,3,8H2,1-2H3,(H,13,16)
別名:N-[(1-methylindazol-3-yl)methyl]prop-2-enamide (precursor)
定義日:2022-08-16
最終更新日:2022-09-23
公開日:2022-09-28
識別子（ID）:~{N}-[(1-methylindazol-3-yl)methyl]propanamide
5L1
5L1
表記:11,13-bis(fluoranyl)-8-(1-methyl-3-pyridin-2-yl-imidazol-2-yl)-8-(1-methyl-3-pyridin-2-yl-imidazol-2-yl)-7$l^{4}-aza-8$l^{4}-platinatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaene
組成式:C29 H24 F2 N7 Pt
SMILES:Cn1cc[n](c2ccccn2)c1[Pt](c3cc(F)cc(F)c3c4ccccn4)c5n(cc[n]5C)c6ccccn6
InChi:InChI=1S/C11H6F2N.2C9H9N3.Pt/c12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11
定義日:2021-08-19
最終更新日:2022-09-23
公開日:2022-09-28
識別子（ID）:11,13-bis(fluoranyl)-8-(1-methyl-3-pyridin-2-yl-imidazol-2-yl)-8-(1-methyl-3-pyridin-2-yl-imidazol-2-yl)-7$l^{4}-aza-8$l^{4}-platinatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaene
7I4
7I4
表記:1-[[2-fluoranyl-4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
組成式:C23 H24 F N3 O3
SMILES:CC(C)Cc1ccc(cc1)c2onc(n2)c3ccc(CN4CC(C4)C(O)=O)c(F)c3
InChi:InChI=1S/C23H24FN3O3/c1-14(2)9-15-3-5-16(6-4-15)22-25-21(26-30-22)17-7-8-18(20(24)10-17)11-27-12-19(13-27)23(28)29/h3-8,10,14,19H,9,11-13H2,1-2H3,(H,28,29)
定義日:2021-10-01
最終更新日:2022-09-23
公開日:2022-09-28
識別子（ID）:1-[[2-fluoranyl-4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
7IJ
7IJ
表記:3,8-bis(oxidanyl)-7-(piperidin-1-ylmethyl)-[1]benzofuro[3,2-c]chromen-6-one
組成式:C21 H19 N O5
SMILES:Oc1ccc2c(OC(=O)c3c2oc4ccc(O)c(CN5CCCCC5)c34)c1
InChi:InChI=1S/C21H19NO5/c23-12-4-5-13-17(10-12)27-21(25)19-18-14(11-22-8-2-1-3-9-22)15(24)6-7-16(18)26-20(13)19/h4-7,10,23-24H,1-3,8-9,11H2
定義日:2021-10-05
最終更新日:2022-09-23
公開日:2022-09-28
識別子（ID）:3,8-bis(oxidanyl)-7-(piperidin-1-ylmethyl)-[1]benzofuro[3,2-c]chromen-6-one
80S
80S
表記:2-[[3,4-bis(chloranyl)-5-methyl-1H-pyrrol-2-yl]carbonylamino]-4-[(1S)-1-phenylethoxy]-1,3-benzothiazole-6-carboxylic acid
組成式:C22 H17 Cl2 N3 O4 S
SMILES:C[CH](Oc1cc(cc2sc(NC(=O)c3[nH]c(C)c(Cl)c3Cl)nc12)C(O)=O)c4ccccc4
InChi:InChI=1S/C22H17Cl2N3O4S/c1-10-16(23)17(24)19(25-10)20(28)27-22-26-18-14(8-13(21(29)30)9-15(18)32-22)31-11(2)12-6-4-3-5-7-12/h3-9,11,25H,1-2H3,(H,29,30)(H,26,27,28)/t11-/m0/s1
定義日:2021-09-21
最終更新日:2022-09-23
公開日:2022-09-28
識別子（ID）:2-[[3,4-bis(chloranyl)-5-methyl-1~{H}-pyrrol-2-yl]carbonylamino]-4-[(1~{S})-1-phenylethoxy]-1,3-benzothiazole-6-carboxylic acid
81N
81N
表記:2-[[3,4-bis(chloranyl)-5-methyl-1H-pyrrol-2-yl]carbonylamino]-4-[(1R)-1-phenylethoxy]-1,3-benzothiazole-6-carboxylic acid
組成式:C22 H17 Cl2 N3 O4 S
SMILES:C[CH](Oc1cc(cc2sc(NC(=O)c3[nH]c(C)c(Cl)c3Cl)nc12)C(O)=O)c4ccccc4
InChi:InChI=1S/C22H17Cl2N3O4S/c1-10-16(23)17(24)19(25-10)20(28)27-22-26-18-14(8-13(21(29)30)9-15(18)32-22)31-11(2)12-6-4-3-5-7-12/h3-9,11,25H,1-2H3,(H,29,30)(H,26,27,28)/t11-/m1/s1
定義日:2021-09-26
最終更新日:2022-09-23
公開日:2022-09-28
識別子（ID）:2-[[3,4-bis(chloranyl)-5-methyl-1~{H}-pyrrol-2-yl]carbonylamino]-4-[(1~{R})-1-phenylethoxy]-1,3-benzothiazole-6-carboxylic acid
8FI
8FI
表記:2-{[2-(2H-indazol-3-yl)ethyl]amino}-5-(trifluoromethyl)benzoic acid
組成式:C17 H14 F3 N3 O2
SMILES:FC(F)(F)c1ccc(NCCc2[NH]nc3ccccc23)c(c1)C(=O)O
InChi:InChI=1S/C17H14F3N3O2/c18-17(19,20)10-5-6-13(12(9-10)16(24)25)21-8-7-15-11-3-1-2-4-14(11)22-23-15/h1-6,9,21H,7-8H2,(H,22,23)(H,24,25)
定義日:2021-09-16
最終更新日:2022-09-23
公開日:2022-09-28
識別子（ID）:2-{[2-(2H-indazol-3-yl)ethyl]amino}-5-(trifluoromethyl)benzoic 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
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
NX0
NX0
表記:1-(2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)propan-1-one
組成式:C10 H12 N2 O2
SMILES:CCC(=O)N1CCOc2ncccc12
InChi:InChI=1S/C10H12N2O2/c1-2-9(13)12-6-7-14-10-8(12)4-3-5-11-10/h3-5H,2,6-7H2,1H3
別名:1-(2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)prop-2-en-1-one (precursor)
定義日:2022-08-24
最終更新日:2022-09-23
公開日:2022-09-28
識別子（ID）:1-(2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)propan-1-one
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
NXI
NXI
表記:~{N}-(1~{H}-indazol-5-ylmethyl)propanamide
組成式:C11 H13 N3 O
SMILES:CCC(=O)NCc1ccc2[nH]ncc2c1
InChi:InChI=1S/C11H13N3O/c1-2-11(15)12-6-8-3-4-10-9(5-8)7-13-14-10/h3-5,7H,2,6H2,1H3,(H,12,15)(H,13,14)
別名:N-(1H-indazol-5-ylmethyl)prop-2-enamide (precursor)
定義日:2022-08-24
最終更新日:2022-09-23
公開日:2022-09-28
識別子（ID）:~{N}-(1~{H}-indazol-5-ylmethyl)propanamide
NY0
NY0
表記:1-(3-oxidanyl-2~{H}-quinoxalin-1-yl)propan-1-one
組成式:C11 H12 N2 O2
SMILES:CCC(=O)N1CC(=Nc2ccccc12)O
InChi:InChI=1S/C11H12N2O2/c1-2-11(15)13-7-10(14)12-8-5-3-4-6-9(8)13/h3-6H,2,7H2,1H3,(H,12,14)
別名:4-prop-2-enoyl-1,3-dihydroquinoxalin-2-one (precursor)
定義日:2022-08-24
最終更新日:2022-09-23
公開日:2022-09-28
識別子（ID）:1-(3-oxidanyl-2~{H}-quinoxalin-1-yl)propan-1-one
NYI
NYI
表記:4-prop-2-enoyl-1,3-dihydroquinoxalin-2-one
組成式:C11 H10 N2 O2
SMILES:C=CC(=O)N1CC(=O)Nc2ccccc12
InChi:InChI=1S/C11H10N2O2/c1-2-11(15)13-7-10(14)12-8-5-3-4-6-9(8)13/h2-6H,1,7H2,(H,12,14)
定義日:2022-08-24
最終更新日:2022-09-23
公開日:2022-09-28
識別子（ID）:4-prop-2-enoyl-1,3-dihydroquinoxalin-2-one
NYX
NYX
表記:2-chloranyl-~{N}-(1~{H}-indazol-5-ylmethyl)ethanamide
組成式:C10 H10 Cl N3 O
SMILES:ClCC(=O)NCc1ccc2[nH]ncc2c1
InChi:InChI=1S/C10H10ClN3O/c11-4-10(15)12-5-7-1-2-9-8(3-7)6-13-14-9/h1-3,6H,4-5H2,(H,12,15)(H,13,14)
定義日:2022-08-25
最終更新日:2022-09-23
公開日:2022-09-28
識別子（ID）:2-chloranyl-~{N}-(1~{H}-indazol-5-ylmethyl)ethanamide
QI5
QI5
表記:2,3,4,5,6-pentafluoro-N-hydroxybenzamide
組成式:C7 H2 F5 N O2
SMILES:Fc1c(c(F)c(F)c(F)c1F)C(=O)NO
InChi:InChI=1S/C7H2F5NO2/c8-2-1(7(14)13-15)3(9)5(11)6(12)4(2)10/h15H,(H,13,14)
定義日:2022-06-10
最終更新日:2022-09-23
公開日:2022-09-28
識別子（ID）:2,3,4,5,6-pentafluoro-N-hydroxybenzamide
QI8
QI8
表記:2,3,5,6-tetrafluoro-N-hydroxybenzamide
組成式:C7 H3 F4 N O2
SMILES:Fc1c(C(=O)NO)c(F)c(F)cc1F
InChi:InChI=1S/C7H3F4NO2/c8-2-1-3(9)6(11)4(5(2)10)7(13)12-14/h1,14H,(H,12,13)
定義日:2022-06-10
最終更新日:2022-09-23
公開日:2022-09-28
識別子（ID）:2,3,5,6-tetrafluoro-N-hydroxybenzamide
YPV
YPV
表記:5-[(4-butylphenyl)sulfamoyl]-2-hydroxybenzoic acid
組成式:C17 H19 N O5 S
SMILES:Oc1ccc(cc1C(=O)O)S(=O)(=O)Nc1ccc(CCCC)cc1
InChi:InChI=1S/C17H19NO5S/c1-2-3-4-12-5-7-13(8-6-12)18-24(22,23)14-9-10-16(19)15(11-14)17(20)21/h5-11,18-19H,2-4H2,1H3,(H,20,21)
定義日:2021-03-19
最終更新日:2022-09-16
公開日:2022-09-21
識別子（ID）:5-[(4-butylphenyl)sulfamoyl]-2-hydroxybenzoic acid
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
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
WIO
WIO
表記:(1R,2S)-2-[(N-{[2-(3-fluorophenoxy)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
組成式:C24 H36 F N3 O9 S
SMILES:CC(C)CC(NC(=O)OCC(C)(C)Oc1cccc(F)c1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
InChi:InChI=1S/C24H36FN3O9S/c1-14(2)10-18(28-23(32)36-13-24(3,4)37-17-7-5-6-16(25)12-17)21(30)27-19(22(31)38(33,34)35)11-15-8-9-26-20(15)29/h5-7,12,14-15,18-19,22,31H,8-11,13H2,1-4H3,(H,26,29)(H,27,30)(H,28,32)(H,33,34,35)/t15-,18-,19-,22+/m0/s1
定義日:2022-09-13
最終更新日:2022-09-16
公開日:2022-09-21
識別子（ID）:(1R,2S)-2-[(N-{[2-(3-fluorophenoxy)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

222415

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