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WRM
WRM
表記:2-(1H-benzimidazol-1-yl)-N-methylacetamide
組成式:C10 H11 N3 O
SMILES:n1(CC(=O)NC)cnc2ccccc12
InChi:InChI=1S/C10H11N3O/c1-11-10(14)6-13-7-12-8-4-2-3-5-9(8)13/h2-5,7H,6H2,1H3,(H,11,14)
定義日:2020-11-04
最終更新日:2021-01-08
公開日:2021-01-13
識別子（ID）:2-(1H-benzimidazol-1-yl)-N-methylacetamide
WRV
WRV
表記:N-(3-fluoro-4-methylphenyl)-N'-[(2S)-1-hydroxypropan-2-yl]urea
組成式:C11 H15 F N2 O2
SMILES:N(C(C)CO)C(Nc1ccc(c(c1)F)C)=O
InChi:InChI=1S/C11H15FN2O2/c1-7-3-4-9(5-10(7)12)14-11(16)13-8(2)6-15/h3-5,8,15H,6H2,1-2H3,(H2,13,14,16)/t8-/m0/s1
定義日:2020-11-04
最終更新日:2021-01-08
公開日:2021-01-13
識別子（ID）:N-(3-fluoro-4-methylphenyl)-N'-[(2S)-1-hydroxypropan-2-yl]urea
WRY
WRY
表記:7-fluoro-N,2-dimethylquinoline-3-carboxamide
組成式:C12 H11 F N2 O
SMILES:N(C)C(=O)c2cc1ccc(F)cc1nc2C
InChi:InChI=1S/C12H11FN2O/c1-7-10(12(16)14-2)5-8-3-4-9(13)6-11(8)15-7/h3-6H,1-2H3,(H,14,16)
定義日:2020-11-04
最終更新日:2021-01-08
公開日:2021-01-13
識別子（ID）:7-fluoro-N,2-dimethylquinoline-3-carboxamide
WS4
WS4
表記:N-(4-hydroxyphenyl)-1-methyl-1H-pyrazole-4-carboxamide
組成式:C11 H11 N3 O2
SMILES:n2n(cc(C(=O)Nc1ccc(cc1)O)c2)C
InChi:InChI=1S/C11H11N3O2/c1-14-7-8(6-12-14)11(16)13-9-2-4-10(15)5-3-9/h2-7,15H,1H3,(H,13,16)
定義日:2020-11-04
最終更新日:2021-01-08
公開日:2021-01-13
識別子（ID）:N-(4-hydroxyphenyl)-1-methyl-1H-pyrazole-4-carboxamide
WSG
WSG
表記:N-(1-ethyl-1H-pyrazol-4-yl)-4-fluorobenzamide
組成式:C12 H12 F N3 O
SMILES:n2(CC)ncc(NC(=O)c1ccc(cc1)F)c2
InChi:InChI=1S/C12H12FN3O/c1-2-16-8-11(7-14-16)15-12(17)9-3-5-10(13)6-4-9/h3-8H,2H2,1H3,(H,15,17)
定義日:2020-11-04
最終更新日:2021-01-08
公開日:2021-01-13
識別子（ID）:N-(1-ethyl-1H-pyrazol-4-yl)-4-fluorobenzamide
WSJ
WSJ
表記:N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methanesulfonamide
組成式:C12 H15 N3 O3 S
SMILES:N1(C(C)=C(NS(=O)(=O)C)C(N1c2ccccc2)=O)C
InChi:InChI=1S/C12H15N3O3S/c1-9-11(13-19(3,17)18)12(16)15(14(9)2)10-7-5-4-6-8-10/h4-8,13H,1-3H3
定義日:2020-11-04
最終更新日:2021-01-08
公開日:2021-01-13
識別子（ID）:N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methanesulfonamide
WSM
WSM
表記:4-(3-aminopropyl)-2H-1,4-benzoxazin-3(4H)-one
組成式:C11 H14 N2 O2
SMILES:NCCCN2c1c(cccc1)OCC2=O
InChi:InChI=1S/C11H14N2O2/c12-6-3-7-13-9-4-1-2-5-10(9)15-8-11(13)14/h1-2,4-5H,3,6-8,12H2
定義日:2020-11-04
最終更新日:2021-01-08
公開日:2021-01-13
識別子（ID）:4-(3-aminopropyl)-2H-1,4-benzoxazin-3(4H)-one
X2G
X2G
表記:4-{3-[(E)-2-cyanoethenyl]-5-fluorophenoxy}-3-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenyl sulfurofluoridate
組成式:C21 H15 F2 N3 O7 S
SMILES:[C@H](=CC#N)c1cc(cc(c1)Oc2ccc(cc2OCCN3C(NC(=O)C=C3)=O)OS(=O)(=O)F)F
InChi:InChI=1S/C21H15F2N3O7S/c22-15-10-14(2-1-6-24)11-17(12-15)32-18-4-3-16(33-34(23,29)30)13-19(18)31-9-8-26-7-5-20(27)25-21(26)28/h1-5,7,10-13H,8-9H2,(H,25,27,28)/b2-1+
定義日:2020-11-23
最終更新日:2021-01-08
公開日:2021-01-13
識別子（ID）:4-{3-[(E)-2-cyanoethenyl]-5-fluorophenoxy}-3-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenyl sulfurofluoridate
X2J
X2J
表記:4-{3-chloro-5-[(E)-2-cyanoethenyl]phenoxy}-3-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenyl sulfurofluoridate
組成式:C21 H15 Cl F N3 O7 S
SMILES:[C@H](C#N)=Cc1cc(cc(c1)Oc2ccc(cc2OCCN3C(NC(=O)C=C3)=O)OS(=O)(=O)F)Cl
InChi:InChI=1S/C21H15ClFN3O7S/c22-15-10-14(2-1-6-24)11-17(12-15)32-18-4-3-16(33-34(23,29)30)13-19(18)31-9-8-26-7-5-20(27)25-21(26)28/h1-5,7,10-13H,8-9H2,(H,25,27,28)/b2-1+
定義日:2020-11-23
最終更新日:2021-01-08
公開日:2021-01-13
識別子（ID）:4-{3-chloro-5-[(E)-2-cyanoethenyl]phenoxy}-3-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenyl sulfurofluoridate
X2S
X2S
表記:4-(3-chloro-5-cyanophenoxy)-3-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenyl sulfurofluoridate
組成式:C19 H13 Cl F N3 O7 S
SMILES:N#Cc3cc(Oc1c(cc(cc1)OS(=O)(=O)F)OCCN2C=CC(=O)NC2=O)cc(c3)Cl
InChi:InChI=1S/C19H13ClFN3O7S/c20-13-7-12(11-22)8-15(9-13)30-16-2-1-14(31-32(21,27)28)10-17(16)29-6-5-24-4-3-18(25)23-19(24)26/h1-4,7-10H,5-6H2,(H,23,25,26)
定義日:2020-11-23
最終更新日:2021-01-08
公開日:2021-01-13
識別子（ID）:4-(3-chloro-5-cyanophenoxy)-3-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenyl sulfurofluoridate
X2V
X2V
表記:4-[(6-cyanonaphthalen-1-yl)oxy]-3-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenyl sulfurofluoridate
組成式:C23 H16 F N3 O7 S
SMILES:c4(C#N)ccc1c(cccc1Oc2ccc(cc2OCCN3C=CC(=O)NC3=O)OS(F)(=O)=O)c4
InChi:InChI=1S/C23H16FN3O7S/c24-35(30,31)34-17-5-7-20(21(13-17)32-11-10-27-9-8-22(28)26-23(27)29)33-19-3-1-2-16-12-15(14-25)4-6-18(16)19/h1-9,12-13H,10-11H2,(H,26,28,29)
定義日:2020-11-23
最終更新日:2021-01-08
公開日:2021-01-13
識別子（ID）:4-[(6-cyanonaphthalen-1-yl)oxy]-3-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenyl sulfurofluoridate
374
374
表記:(2-fluoranyl-4-methoxy-phenyl)-[(3~{R},5~{R})-4-(2-fluoranyl-4-methoxy-phenyl)carbonyl-3,5-dimethyl-piperazin-1-yl]methanone
組成式:C22 H24 F2 N2 O4
SMILES:COc1ccc(c(F)c1)C(=O)N2C[CH](C)N([CH](C)C2)C(=O)c3ccc(OC)cc3F
InChi:InChI=1S/C22H24F2N2O4/c1-13-11-25(21(27)17-7-5-15(29-3)9-19(17)23)12-14(2)26(13)22(28)18-8-6-16(30-4)10-20(18)24/h5-10,13-14H,11-12H2,1-4H3/t13-,14-/m1/s1
定義日:2020-03-06
最終更新日:2021-01-08
公開日:2021-01-13
識別子（ID）:(2-fluoranyl-4-methoxy-phenyl)-[(3~{R},5~{R})-4-(2-fluoranyl-4-methoxy-phenyl)carbonyl-3,5-dimethyl-piperazin-1-yl]methanone
EL9
EL9
表記:cyclometalated-carbene platinum(II) complex
組成式:C20 H15 F2 N4 Pt
SMILES:CN1CN(C=C1)c2ccccn2.Fc3cc(F)c(c([Pt])c3)c4ccccn4
InChi:InChI=1S/C11H6F2N.C9H10N3.Pt/c12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11
定義日:2020-01-10
最終更新日:2021-01-08
公開日:2021-01-13
EN3
EN3
表記:(E)-15,22-Dioxa-4,11-diaza-5(2,5)-thiadiazola-10(3,6)-pyridazina-1,14(1,3)-dibenzenacyclodocosaphan-18-ene-3,12-dione
組成式:C32 H34 N6 O4 S
SMILES:O=C1Cc2cccc(OCCC=CCCOc3cccc(CC(=O)Nc4ccc(CCCCc5sc(N1)nn5)nn4)c3)c2
InChi:InChI=1S/C32H34N6O4S/c39-29-21-23-9-7-12-26(19-23)41-17-5-1-2-6-18-42-27-13-8-10-24(20-27)22-30(40)34-32-38-37-31(43-32)14-4-3-11-25-15-16-28(33-29)36-35-25/h1-2,7-10,12-13,15-16,19-20H,3-6,11,14,17-18,21-22H2,(H,33,36,39)(H,34,38,40)/b2-1+
定義日:2020-01-16
最終更新日:2021-01-08
公開日:2021-01-13
EOR
EOR
表記:2-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-4-amine
組成式:C22 H30 N6 O2 S
SMILES:CN(C)c1cc2OCOc2cc1Sc3nc4c(N)nccc4n3CCNCC(C)(C)C
InChi:InChI=1S/C22H30N6O2S/c1-22(2,3)12-24-8-9-28-14-6-7-25-20(23)19(14)26-21(28)31-18-11-17-16(29-13-30-17)10-15(18)27(4)5/h6-7,10-11,24H,8-9,12-13H2,1-5H3,(H2,23,25)
定義日:2020-01-17
最終更新日:2021-01-08
公開日:2021-01-13
識別子（ID）:2-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-4-amine
KTQ
KTQ
表記:~{N}-[2-(4-methoxyphenyl)ethyl]-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-3-amine
組成式:C22 H20 N4 O3
SMILES:COc1ccc(CCNc2n3ccccc3nc2c4ccc(cc4)[N+]([O-])=O)cc1
InChi:InChI=1S/C22H20N4O3/c1-29-19-11-5-16(6-12-19)13-14-23-22-21(24-20-4-2-3-15-25(20)22)17-7-9-18(10-8-17)26(27)28/h2-12,15,23H,13-14H2,1H3
定義日:2019-06-21
最終更新日:2021-01-08
公開日:2021-01-13
識別子（ID）:~{N}-[2-(4-methoxyphenyl)ethyl]-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-3-amine
GZ9
GZ9
表記:(2S)-2-[2-(cyclohexylcarbamoylamino)-3,6-dimethyl-5-(5-methyl-3,4-dihydro-2H-chromen-6-yl)pyridin-4-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid
組成式:C30 H41 N3 O5
SMILES:Cc1nc(NC(=O)NC2CCCCC2)c(C)c([CH](OC(C)(C)C)C(O)=O)c1c3ccc4OCCCc4c3C
InChi:InChI=1S/C30H41N3O5/c1-17-21-13-10-16-37-23(21)15-14-22(17)25-19(3)31-27(33-29(36)32-20-11-8-7-9-12-20)18(2)24(25)26(28(34)35)38-30(4,5)6/h14-15,20,26H,7-13,16H2,1-6H3,(H,34,35)(H2,31,32,33,36)/t26-/m0/s1
定義日:2020-10-09
最終更新日:2021-01-08
公開日:2021-01-13
識別子（ID）:(2~{S})-2-[2-(cyclohexylcarbamoylamino)-3,6-dimethyl-5-(5-methyl-3,4-dihydro-2~{H}-chromen-6-yl)pyridin-4-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid
H2L
H2L
表記:1-[3-[2-(1H-indol-3-yl)ethylsulfamoyl]phenyl]-3-(1,3-thiazol-2-yl)urea
組成式:C20 H19 N5 O3 S2
SMILES:O=C(Nc1sccn1)Nc2cccc(c2)[S](=O)(=O)NCCc3c[nH]c4ccccc34
InChi:InChI=1S/C20H19N5O3S2/c26-19(25-20-21-10-11-29-20)24-15-4-3-5-16(12-15)30(27,28)23-9-8-14-13-22-18-7-2-1-6-17(14)18/h1-7,10-13,22-23H,8-9H2,(H2,21,24,25,26)
定義日:2020-10-26
最終更新日:2021-01-08
公開日:2021-01-13
識別子（ID）:1-[3-[2-(1~{H}-indol-3-yl)ethylsulfamoyl]phenyl]-3-(1,3-thiazol-2-yl)urea
H2R
H2R
表記:N-pyridin-3-yl-4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methyl]piperidine-1-carboxamide
組成式:C24 H23 F3 N4 O2
SMILES:FC(F)(F)c1ccc(Oc2cccc(CC3CCN(CC3)C(=O)Nc4cccnc4)c2)nc1
InChi:InChI=1S/C24H23F3N4O2/c25-24(26,27)19-6-7-22(29-15-19)33-21-5-1-3-18(14-21)13-17-8-11-31(12-9-17)23(32)30-20-4-2-10-28-16-20/h1-7,10,14-17H,8-9,11-13H2,(H,30,32)
定義日:2020-10-27
最終更新日:2021-01-08
公開日:2021-01-13
識別子（ID）:~{N}-pyridin-3-yl-4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methyl]piperidine-1-carboxamide
H4L
H4L
表記:3-[4-[2-[3-[[2-[(1~{S})-1-oxidanylethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]propan-1-ol
組成式:C20 H21 N3 O3
SMILES:C[CH](O)c1nccn1Cc2cc(on2)C#Cc3ccc(CCCO)cc3
InChi:InChI=1S/C20H21N3O3/c1-15(25)20-21-10-11-23(20)14-18-13-19(26-22-18)9-8-17-6-4-16(5-7-17)3-2-12-24/h4-7,10-11,13,15,24-25H,2-3,12,14H2,1H3/t15-/m0/s1
定義日:2020-11-05
最終更新日:2021-01-08
公開日:2021-01-13
識別子（ID）:3-[4-[2-[3-[[2-[(1~{S})-1-oxidanylethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]propan-1-ol
H4O
H4O
表記:5-[4-[3-[[2-[(1~{S})-1-oxidanylethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]pent-4-yn-1-ol
組成式:C20 H21 N3 O3
SMILES:C[CH](O)c1nccn1Cc2cc(on2)c3ccc(cc3)C#CCCCO
InChi:InChI=1S/C20H21N3O3/c1-15(25)20-21-10-11-23(20)14-18-13-19(26-22-18)17-8-6-16(7-9-17)5-3-2-4-12-24/h6-11,13,15,24-25H,2,4,12,14H2,1H3/t15-/m0/s1
定義日:2020-11-05
最終更新日:2021-01-08
公開日:2021-01-13
識別子（ID）:5-[4-[3-[[2-[(1~{S})-1-oxidanylethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]pent-4-yn-1-ol
H4R
H4R
表記:4-[(1~{R},5~{S})-6-[2-[4-[3-[[2-[(1~{S})-1-oxidanylethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]butanoic acid
組成式:C26 H28 N4 O4
SMILES:C[CH](O)c1nccn1Cc2cc(on2)c3ccc(cc3)C#CC4[CH]5CN(CCCC(O)=O)C[CH]45
InChi:InChI=1S/C26H28N4O4/c1-17(31)26-27-10-12-30(26)14-20-13-24(34-28-20)19-7-4-18(5-8-19)6-9-21-22-15-29(16-23(21)22)11-2-3-25(32)33/h4-5,7-8,10,12-13,17,21-23,31H,2-3,11,14-16H2,1H3,(H,32,33)/t17-,21-,22-,23+/m0/s1
定義日:2020-11-05
最終更新日:2021-01-08
公開日:2021-01-13
識別子（ID）:4-[(1~{R},5~{S})-6-[2-[4-[3-[[2-[(1~{S})-1-oxidanylethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]butanoic acid
OQ5
OQ5
表記:20-[[(2~{S})-5-[2-[2-[2-[2-[2-[2-(diethylamino)-2-oxidanylidene-ethoxy]ethoxy]ethylamino]-2-oxidanylidene-ethoxy]ethoxy]ethylamino]-1-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]amino]-20-oxidanylidene-icosanoic acid
組成式:C41 H76 N4 O12
SMILES:CCN(CC)C(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[CH](NC(=O)CCCCCCCCCCCCCCCCCCC(O)=O)C(O)=O
InChi:InChI=1S/C41H76N4O12/c1-3-45(4-2)39(49)34-57-32-30-55-28-26-43-38(48)33-56-31-29-54-27-25-42-36(46)24-23-35(41(52)53)44-37(47)21-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22-40(50)51/h35H,3-34H2,1-2H3,(H,42,46)(H,43,48)(H,44,47)(H,50,51)(H,52,53)/t35-/m0/s1
定義日:2020-03-27
最終更新日:2021-01-08
公開日:2021-01-13
識別子（ID）:20-[[(2~{S})-5-[2-[2-[2-[2-[2-[2-(diethylamino)-2-oxidanylidene-ethoxy]ethoxy]ethylamino]-2-oxidanylidene-ethoxy]ethoxy]ethylamino]-1-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]amino]-20-oxidanylidene-icosanoic acid
F0L
F0L
表記:nickel-sirohydrochlorin
組成式:C42 H44 N4 Ni O16
SMILES:C[C]1(CC(O)=O)[CH](CCC(O)=O)C2=NC1=Cc3n4[Ni++][N]5C(=CC6=NC(=Cc4c(CCC(O)=O)c3CC(O)=O)C(=C6CC(O)=O)CCC(O)=O)[CH](CCC(O)=O)[C](C)(CC(O)=O)C5=C2
InChi:InChI=1S/C42H46N4O16.Ni/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29
定義日:2020-03-05
最終更新日:2021-01-08
公開日:2021-01-13
F0X
F0X
表記:cobalt-sirohydrochlorin
組成式:C42 H44 Co N4 O16
SMILES:C[C]1(CC(O)=O)[CH](CCC(O)=O)C2=NC1=Cc3n4[Co++][N]5C(=CC6=NC(=Cc4c(CCC(O)=O)c3CC(O)=O)C(=C6CC(O)=O)CCC(O)=O)[CH](CCC(O)=O)[C](C)(CC(O)=O)C5=C2
InChi:InChI=1S/C42H46N4O16.Co/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29
定義日:2020-03-11
最終更新日:2021-01-08
公開日:2021-01-13

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件を2024-07-17に公開中

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