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XLV
XLV
表記:3,4-dimethyl-1,2-oxazol-5-amine
組成式:C5 H8 N2 O
SMILES:n1oc(N)c(C)c1C
InChi:InChI=1S/C5H8N2O/c1-3-4(2)7-8-5(3)6/h6H2,1-2H3
定義日:2020-12-18
最終更新日:2021-01-08
公開日:2021-01-13
識別子（ID）:3,4-dimethyl-1,2-oxazol-5-amine
XLY
XLY
表記:(3R)-3-methyl-1,2,3,4-tetrahydro-5H-1,4-benzodiazepin-5-one
組成式:C10 H12 N2 O
SMILES:N2C(c1ccccc1NCC2C)=O
InChi:InChI=1S/C10H12N2O/c1-7-6-11-9-5-3-2-4-8(9)10(13)12-7/h2-5,7,11H,6H2,1H3,(H,12,13)
定義日:2020-12-18
最終更新日:2021-01-08
公開日:2021-01-13
識別子（ID）:(3R)-3-methyl-1,2,3,4-tetrahydro-5H-1,4-benzodiazepin-5-one
XM4
XM4
表記:N-(4-chloro-2-methylphenyl)acetamide
組成式:C9 H10 Cl N O
SMILES:N(c1ccc(cc1C)Cl)C(C)=O
InChi:InChI=1S/C9H10ClNO/c1-6-5-8(10)3-4-9(6)11-7(2)12/h3-5H,1-2H3,(H,11,12)
定義日:2020-12-18
最終更新日:2021-01-08
公開日:2021-01-13
識別子（ID）:N-(4-chloro-2-methylphenyl)acetamide
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
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
F0O
F0O
表記:2-chloranyl-1,3-thiazole-5-carboxylic acid
組成式:C4 H2 Cl N O2 S
SMILES:OC(=O)c1sc(Cl)nc1
InChi:InChI=1S/C4H2ClNO2S/c5-4-6-1-2(9-4)3(7)8/h1H,(H,7,8)
定義日:2020-03-05
最終更新日:2021-01-08
公開日:2021-01-13
識別子（ID）:2-chloranyl-1,3-thiazole-5-carboxylic acid
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
QFT
QFT
表記:2-fluoranyl-5-nitro-phenol
組成式:C6 H4 F N O3
SMILES:Oc1cc(ccc1F)[N](=O)=O
InChi:InChI=1S/C6H4FNO3/c7-5-2-1-4(8(10)11)3-6(5)9/h1-3,9H
定義日:2020-06-15
最終更新日:2021-01-08
公開日:2021-01-13
識別子（ID）:2-fluoranyl-5-nitro-phenol
QFZ
QFZ
表記:2,3,4,5,6-pentakis(fluoranyl)phenol
組成式:C6 H F5 O
SMILES:Oc1c(F)c(F)c(F)c(F)c1F
InChi:InChI=1S/C6HF5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H
定義日:2020-06-15
最終更新日:2021-01-08
公開日:2021-01-13
識別子（ID）:2,3,4,5,6-pentakis(fluoranyl)phenol
QKT
QKT
表記:Diperodon (S-enantiomer)
組成式:C22 H27 N3 O4
SMILES:O=C(Nc1ccccc1)OC[CH](CN2CCCCC2)OC(=O)Nc3ccccc3
InChi:InChI=1S/C22H27N3O4/c26-21(23-18-10-4-1-5-11-18)28-17-20(16-25-14-8-3-9-15-25)29-22(27)24-19-12-6-2-7-13-19/h1-2,4-7,10-13,20H,3,8-9,14-17H2,(H,23,26)(H,24,27)/t20-/m0/s1
定義日:2020-06-23
最終更新日:2021-01-08
公開日:2021-01-13
識別子（ID）:[(2~{S})-2-(phenylcarbamoyloxy)-3-piperidin-1-yl-propyl] ~{N}-phenylcarbamate
ODQ
ODQ
表記:(3~{R})-3,4-dimethyl-3-propyl-1~{H}-1,4-benzodiazepine-2,5-dione
組成式:C14 H18 N2 O2
SMILES:CCC[C]1(C)N(C)C(=O)c2ccccc2NC1=O
InChi:InChI=1S/C14H18N2O2/c1-4-9-14(2)13(18)15-11-8-6-5-7-10(11)12(17)16(14)3/h5-8H,4,9H2,1-3H3,(H,15,18)/t14-/m1/s1
定義日:2020-02-27
最終更新日:2021-01-08
公開日:2021-01-13
識別子（ID）:(3~{R})-3,4-dimethyl-3-propyl-1~{H}-1,4-benzodiazepine-2,5-dione
ODW
ODW
表記:(1~{R},2~{S},3~{S},4~{R},5~{R})-4-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-1,2,3-triol
組成式:C8 H15 N O4
SMILES:OC[CH]1[CH](O)[CH](O)[C]2(O)CC[CH]1N2
InChi:InChI=1S/C8H15NO4/c10-3-4-5-1-2-8(13,9-5)7(12)6(4)11/h4-7,9-13H,1-3H2/t4-,5+,6-,7-,8+/m0/s1
別名:galacto-noeurostegine
定義日:2020-02-28
最終更新日:2021-01-08
公開日:2021-01-13
識別子（ID）:(1~{R},2~{S},3~{S},4~{R},5~{R})-4-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-1,2,3-triol
OJB
OJB
表記:5-[(2~{R},3~{R},4~{R},5~{R},6~{R})-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-~{N}-[3-(propanoylamino)propyl]pentanamide
組成式:C19 H35 N3 O8
SMILES:CCC(=O)NCCCNC(=O)CCCCO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1NC(C)=O
InChi:InChI=1S/C19H35N3O8/c1-3-14(25)20-8-6-9-21-15(26)7-4-5-10-29-19-16(22-12(2)24)18(28)17(27)13(11-23)30-19/h13,16-19,23,27-28H,3-11H2,1-2H3,(H,20,25)(H,21,26)(H,22,24)/t13-,16-,17+,18-,19-/m1/s1
定義日:2020-03-13
最終更新日:2021-01-08
公開日:2021-01-13
識別子（ID）:5-[(2~{R},3~{R},4~{R},5~{R},6~{R})-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-~{N}-[3-(propanoylamino)propyl]pentanamide
Q39
Q39
表記:1-[3-(2-methyl-4-thiophen-2-yl-1,3-thiazol-5-yl)propanoyl]piperidine-4-carboxamide
組成式:C17 H21 N3 O2 S2
SMILES:Cc1sc(CCC(=O)N2CCC(CC2)C(N)=O)c(n1)c3sccc3
InChi:InChI=1S/C17H21N3O2S2/c1-11-19-16(13-3-2-10-23-13)14(24-11)4-5-15(21)20-8-6-12(7-9-20)17(18)22/h2-3,10,12H,4-9H2,1H3,(H2,18,22)
定義日:2020-08-14
最終更新日:2021-01-08
公開日:2021-01-13
識別子（ID）:1-[3-(2-methyl-4-thiophen-2-yl-1,3-thiazol-5-yl)propanoyl]piperidine-4-carboxamide
QAK
QAK
表記:(6~{R},10~{S},14~{R},19~{R},23~{S},24~{E},27~{S},28~{E})-2,6,10,14,19,23,27,31-octamethyldotriaconta-24,28-dien-2-ol
組成式:C40 H78 O
SMILES:CC(C)CC=C[CH](C)CC=C[CH](C)CCC[CH](C)CCCC[CH](C)CCC[CH](C)CCC[CH](C)CCCC(C)(C)O
InChi:InChI=1S/C40H78O/c1-33(2)19-13-22-36(5)25-16-28-37(6)26-14-23-34(3)20-11-12-21-35(4)24-15-27-38(7)29-17-30-39(8)31-18-32-40(9,10)41/h13,16,22,28,33-39,41H,11-12,14-15,17-21,23-27,29-32H2,1-10H3/b22-13+,28-16+/t34-,35-,36-,37+,38+,39-/m1/s1
定義日:2020-05-30
最終更新日:2021-01-08
公開日:2021-01-13
識別子（ID）:(6~{R},10~{S},14~{R},19~{R},23~{S},24~{E},27~{S},28~{E})-2,6,10,14,19,23,27,31-octamethyldotriaconta-24,28-dien-2-ol

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