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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
WSY
WSY
表記:3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propanoic acid
組成式:C7 H11 N3 O2
SMILES:n1(CCC(=O)O)c(C)nc(n1)C
InChi:InChI=1S/C7H11N3O2/c1-5-8-6(2)10(9-5)4-3-7(11)12/h3-4H2,1-2H3,(H,11,12)
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-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propanoic acid
EJC
EJC
表記:5-propoxy-1H-indole
組成式:C11 H13 N O
SMILES:CCCOc1ccc2[nH]ccc2c1
InChi:InChI=1S/C11H13NO/c1-2-7-13-10-3-4-11-9(8-10)5-6-12-11/h3-6,8,12H,2,7H2,1H3
定義日:2020-01-07
最終更新日:2021-01-08
公開日:2021-01-13
識別子（ID）:5-propoxy-1~{H}-indole
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
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
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
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
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
XLP
XLP
表記:1,3-benzothiazole-6-carboxylic acid
組成式:C8 H5 N O2 S
SMILES:n1csc2cc(C(O)=O)ccc12
InChi:InChI=1S/C8H5NO2S/c10-8(11)5-1-2-6-7(3-5)12-4-9-6/h1-4H,(H,10,11)
定義日:2020-12-18
最終更新日:2021-01-08
公開日:2021-01-13
識別子（ID）:1,3-benzothiazole-6-carboxylic acid
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

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