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OZG
OZG
表記:[6-(3-methoxyphenoxy)-1-benzofuran-3-yl]acetic acid
組成式:C17 H14 O5
SMILES:c2c(cc1c(c(CC(O)=O)co1)c2)Oc3cc(OC)ccc3
InChi:InChI=1S/C17H14O5/c1-20-12-3-2-4-13(8-12)22-14-5-6-15-11(7-17(18)19)10-21-16(15)9-14/h2-6,8-10H,7H2,1H3,(H,18,19)
定義日:2019-07-22
最終更新日:2019-12-20
公開日:2019-12-25
識別子（ID）:[6-(3-methoxyphenoxy)-1-benzofuran-3-yl]acetic acid
OZM
OZM
表記:(6-benzyl-1-benzofuran-3-yl)acetic acid
組成式:C17 H14 O3
SMILES:C(c1ccc2c(CC(O)=O)coc2c1)c3ccccc3
InChi:InChI=1S/C17H14O3/c18-17(19)10-14-11-20-16-9-13(6-7-15(14)16)8-12-4-2-1-3-5-12/h1-7,9,11H,8,10H2,(H,18,19)
定義日:2019-07-22
最終更新日:2019-12-20
公開日:2019-12-25
識別子（ID）:(6-benzyl-1-benzofuran-3-yl)acetic acid
M0M
M0M
表記:(8S)-1,3-dimethyl-8-{[2-(morpholin-4-yl)ethyl]sulfanyl}-6-sulfanylidene-1,3,6,7,8,9-hexahydro-2H-purin-2-one
組成式:C13 H21 N5 O2 S2
SMILES:C1COCCN1CCSC3NC2=C(C(N(C(=O)N2C)C)=S)N3
InChi:InChI=1S/C13H21N5O2S2/c1-16-10-9(11(21)17(2)13(16)19)14-12(15-10)22-8-5-18-3-6-20-7-4-18/h12,14-15H,3-8H2,1-2H3/t12-/m0/s1
定義日:2019-03-18
最終更新日:2019-12-20
公開日:2019-12-25
識別子（ID）:(8S)-1,3-dimethyl-8-{[2-(morpholin-4-yl)ethyl]sulfanyl}-6-sulfanylidene-1,3,6,7,8,9-hexahydro-2H-purin-2-one
M0P
M0P
表記:1,3-dimethyl-8-{[2-(morpholin-4-yl)ethyl]sulfanyl}-3,7-dihydro-1H-purine-2,6-dione
組成式:C13 H19 N5 O3 S
SMILES:C1COCCN1CCSc3nc2c(C(N(C(N2C)=O)C)=O)n3
InChi:InChI=1S/C13H19N5O3S/c1-16-10-9(11(19)17(2)13(16)20)14-12(15-10)22-8-5-18-3-6-21-7-4-18/h3-8H2,1-2H3,(H,14,15)
定義日:2019-03-18
最終更新日:2019-12-20
公開日:2019-12-25
識別子（ID）:1,3-dimethyl-8-{[2-(morpholin-4-yl)ethyl]sulfanyl}-3,7-dihydro-1H-purine-2,6-dione
M0S
M0S
表記:1,3-dimethyl-8-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}-6-sulfanylidene-1,3,6,9-tetrahydro-2H-purin-2-one
組成式:C13 H19 N5 O S2
SMILES:c12C(N(C(=O)N(C)c1nc(n2)SCCN3CCCC3)C)=S
InChi:InChI=1S/C13H19N5OS2/c1-16-10-9(11(20)17(2)13(16)19)14-12(15-10)21-8-7-18-5-3-4-6-18/h3-8H2,1-2H3,(H,14,15)
定義日:2019-03-18
最終更新日:2019-12-20
公開日:2019-12-25
識別子（ID）:1,3-dimethyl-8-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}-6-sulfanylidene-1,3,6,9-tetrahydro-2H-purin-2-one
M0V
M0V
表記:7-[(2S)-2-hydroxy-3-(morpholin-4-yl)propyl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
組成式:C14 H21 N5 O4
SMILES:O=C2N(C)C(=O)c3n(CC(O)CN1CCOCC1)cnc3N2C
InChi:InChI=1S/C14H21N5O4/c1-16-12-11(13(21)17(2)14(16)22)19(9-15-12)8-10(20)7-18-3-5-23-6-4-18/h9-10,20H,3-8H2,1-2H3/t10-/m0/s1
定義日:2019-03-18
最終更新日:2019-12-20
公開日:2019-12-25
識別子（ID）:7-[(2S)-2-hydroxy-3-(morpholin-4-yl)propyl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
M1D
M1D
表記:4-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)butanoic acid
組成式:C11 H14 N4 O4
SMILES:O=C1N(C(=O)c2c(N1C)ncn2CCCC(O)=O)C
InChi:InChI=1S/C11H14N4O4/c1-13-9-8(10(18)14(2)11(13)19)15(6-12-9)5-3-4-7(16)17/h6H,3-5H2,1-2H3,(H,16,17)
定義日:2019-03-18
最終更新日:2019-12-20
公開日:2019-12-25
識別子（ID）:4-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)butanoic acid
QEV
QEV
表記:methyl [(3R,7S)-7-{[1-(3-chloro-2-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]amino}-3-methyl-2-oxo-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecin-15-yl]carbamate
組成式:C31 H30 Cl F N6 O4
SMILES:C2(C(CCCC(c3cc(c1c(cc(cc1)NC(OC)=O)N2)ccn3)NC(=O)c5c(n(c4c(c(Cl)ccc4)F)cn5)C)C)=O
InChi:InChI=1S/C31H30ClFN6O4/c1-17-6-4-8-23(37-30(41)28-18(2)39(16-35-28)26-9-5-7-22(32)27(26)33)25-14-19(12-13-34-25)21-11-10-20(36-31(42)43-3)15-24(21)38-29(17)40/h5,7,9-17,23H,4,6,8H2,1-3H3,(H,36,42)(H,37,41)(H,38,40)/t17-,23+/m1/s1
定義日:2019-10-18
最終更新日:2019-12-20
公開日:2019-12-25
識別子（ID）:methyl [(3R,7S)-7-{[1-(3-chloro-2-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]amino}-3-methyl-2-oxo-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecin-15-yl]carbamate
QEY
QEY
表記:methyl [(3R,7S)-7-{[5-amino-1-(3-chloro-2-fluorophenyl)-1H-pyrazole-4-carbonyl]amino}-3-methyl-2-oxo-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecin-15-yl]carbamate
組成式:C30 H29 Cl F N7 O4
SMILES:C2(C(CCCC(c3cc(c1c(cc(cc1)NC(OC)=O)N2)ccn3)NC(=O)c5c(n(c4c(c(Cl)ccc4)F)nc5)N)C)=O
InChi:InChI=1S/C30H29ClFN7O4/c1-16-5-3-7-22(37-29(41)20-15-35-39(27(20)33)25-8-4-6-21(31)26(25)32)24-13-17(11-12-34-24)19-10-9-18(36-30(42)43-2)14-23(19)38-28(16)40/h4,6,8-16,22H,3,5,7,33H2,1-2H3,(H,36,42)(H,37,41)(H,38,40)/t16-,22+/m1/s1
定義日:2019-10-18
最終更新日:2019-12-20
公開日:2019-12-25
識別子（ID）:methyl [(3R,7S)-7-{[5-amino-1-(3-chloro-2-fluorophenyl)-1H-pyrazole-4-carbonyl]amino}-3-methyl-2-oxo-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecin-15-yl]carbamate
QNL
QNL
表記:~{N}-[2-methanoyl-4-(2-methylpropoxy)quinolin-8-yl]ethanamide
組成式:C16 H18 N2 O3
SMILES:CC(C)COc1cc(C=O)nc2c(NC(C)=O)cccc12
InChi:InChI=1S/C16H18N2O3/c1-10(2)9-21-15-7-12(8-19)18-16-13(15)5-4-6-14(16)17-11(3)20/h4-8,10H,9H2,1-3H3,(H,17,20)
定義日:2018-12-04
最終更新日:2019-12-20
公開日:2019-12-25
識別子（ID）:~{N}-[2-methanoyl-4-(2-methylpropoxy)quinolin-8-yl]ethanamide
HW2
HW2
表記:isoquercetin
組成式:C21 H20 O12
SMILES:OC[CH]1O[CH](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)c(O)c4)[CH](O)[CH](O)[CH]1O
InChi:InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1
定義日:2018-12-28
最終更新日:2019-12-20
公開日:2019-12-25
識別子（ID）:2-[3,4-bis(oxidanyl)phenyl]-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5,7-bis(oxidanyl)chromen-4-one
HWB
HWB
表記:cyanidin
組成式:C15 H11 O6
SMILES:Oc1cc(O)c2cc(O)c([o+]c2c1)c3ccc(O)c(O)c3
InChi:InChI=1S/C15H10O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-6H,(H4-,16,17,18,19,20)/p+1
定義日:2018-12-29
最終更新日:2019-12-20
公開日:2019-12-25
識別子（ID）:2-[3,4-bis(oxidanyl)phenyl]chromenylium-3,5,7-triol
QZS
QZS
表記:~{N}-[[3-[3-[4-[2-(8-azanyl-2-methanoyl-quinolin-4-yl)oxyethyl]-1,2,3-triazol-1-yl]propoxy]phenyl]methyl]-4-sulfamoyl-benzamide
組成式:C31 H31 N7 O6 S
SMILES:Nc1cccc2c(OCCc3cn(CCCOc4cccc(CNC(=O)c5ccc(cc5)[S](N)(=O)=O)c4)nn3)cc(C=O)nc12
InChi:InChI=1S/C31H31N7O6S/c32-28-7-2-6-27-29(17-24(20-39)35-30(27)28)44-15-12-23-19-38(37-36-23)13-3-14-43-25-5-1-4-21(16-25)18-34-31(40)22-8-10-26(11-9-22)45(33,41)42/h1-2,4-11,16-17,19-20H,3,12-15,18,32H2,(H,34,40)(H2,33,41,42)
定義日:2018-12-04
最終更新日:2019-12-20
公開日:2019-12-25
識別子（ID）:~{N}-[[3-[3-[4-[2-(8-azanyl-2-methanoyl-quinolin-4-yl)oxyethyl]-1,2,3-triazol-1-yl]propoxy]phenyl]methyl]-4-sulfamoyl-benzamide
OHY
OHY
表記:6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-propanoylpiperazin-1-yl)-1-[2-(propan-2-yl)phenyl]quinazolin-2(1H)-one
組成式:C30 H30 Cl F N4 O3
SMILES:CC(C)c1c(cccc1)N3c2cc(c(cc2C(=NC3=O)N4CCN(CC4)C(CC)=O)Cl)c5c(F)cccc5O
InChi:InChI=1S/C30H30ClFN4O3/c1-4-27(38)34-12-14-35(15-13-34)29-21-16-22(31)20(28-23(32)9-7-11-26(28)37)17-25(21)36(30(39)33-29)24-10-6-5-8-19(24)18(2)3/h5-11,16-18,37H,4,12-15H2,1-3H3
定義日:2019-06-25
最終更新日:2019-12-20
公開日:2019-12-25
識別子（ID）:6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-propanoylpiperazin-1-yl)-1-[2-(propan-2-yl)phenyl]quinazolin-2(1H)-one
OJ1
OJ1
表記:1-{4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-phenylphthalazin-1-yl]piperazin-1-yl}propan-1-one
組成式:C27 H24 Cl F N4 O2
SMILES:CCC(N1CCN(CC1)c2c5c(c(nn2)c3ccccc3)cc(c4c(cccc4F)O)c(Cl)c5)=O
InChi:InChI=1S/C27H24ClFN4O2/c1-2-24(35)32-11-13-33(14-12-32)27-19-16-21(28)20(25-22(29)9-6-10-23(25)34)15-18(19)26(30-31-27)17-7-4-3-5-8-17/h3-10,15-16,34H,2,11-14H2,1H3
定義日:2019-06-25
最終更新日:2019-12-20
公開日:2019-12-25
識別子（ID）:1-{4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-phenylphthalazin-1-yl]piperazin-1-yl}propan-1-one
PWG
PWG
表記:3-(difluoromethyl)-8-(trifluoromethyl)[1,2,4]triazolo[4,3-a]pyridine
組成式:C8 H4 F5 N3
SMILES:n2c1c(C(F)(F)F)cccn1c(n2)C(F)F
InChi:InChI=1S/C8H4F5N3/c9-5(10)7-15-14-6-4(8(11,12)13)2-1-3-16(6)7/h1-3,5H
定義日:2019-08-27
最終更新日:2019-12-20
公開日:2019-12-25
識別子（ID）:3-(difluoromethyl)-8-(trifluoromethyl)[1,2,4]triazolo[4,3-a]pyridine
PWJ
PWJ
表記:8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridine-7-carbonitrile
組成式:C9 H3 Cl F3 N3
SMILES:n21c(ncc1)c(c(c(c2)C(F)(F)F)C#N)Cl
InChi:InChI=1S/C9H3ClF3N3/c10-7-5(3-14)6(9(11,12)13)4-16-2-1-15-8(7)16/h1-2,4H
定義日:2019-08-27
最終更新日:2019-12-20
公開日:2019-12-25
識別子（ID）:8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridine-7-carbonitrile
PWS
PWS
表記:3-methyl-2-(methylsulfanyl)-6-(trifluoromethyl)pyrimidin-4(3H)-one
組成式:C7 H7 F3 N2 O S
SMILES:N=1C(C(F)(F)F)=CC(=O)N(C)C=1SC
InChi:InChI=1S/C7H7F3N2OS/c1-12-5(13)3-4(7(8,9)10)11-6(12)14-2/h3H,1-2H3
定義日:2019-08-27
最終更新日:2019-12-20
公開日:2019-12-25
識別子（ID）:3-methyl-2-(methylsulfanyl)-6-(trifluoromethyl)pyrimidin-4(3H)-one
9JY
9JY
表記:(2S)-3-[(3S)-1-(ethylsulfonyl)piperidin-3-yl]-2-{[3-(4-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino}propan-1-ol
組成式:C23 H31 N5 O3 S
SMILES:C(S(=O)(=O)N1CCCC(C1)CC(Nc2c4n(ccn2)c(c3ccc(cc3)C)cn4)CO)C
InChi:InChI=1S/C23H31N5O3S/c1-3-32(30,31)27-11-4-5-18(15-27)13-20(16-29)26-22-23-25-14-21(28(23)12-10-24-22)19-8-6-17(2)7-9-19/h6-10,12,14,18,20,29H,3-5,11,13,15-16H2,1-2H3,(H,24,26)/t18-,20-/m0/s1
定義日:2017-05-16
最終更新日:2019-12-20
公開日:2019-12-25
識別子（ID）:(2S)-3-[(3S)-1-(ethylsulfonyl)piperidin-3-yl]-2-{[3-(4-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino}propan-1-ol
9K1
9K1
表記:(2S)-2-{[3-(4-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino}-3-(pyridin-3-yl)propan-1-ol
組成式:C21 H21 N5 O
SMILES:c31n(ccnc1NC(Cc2cccnc2)CO)c(cn3)c4ccc(C)cc4
InChi:InChI=1S/C21H21N5O/c1-15-4-6-17(7-5-15)19-13-24-21-20(23-9-10-26(19)21)25-18(14-27)11-16-3-2-8-22-12-16/h2-10,12-13,18,27H,11,14H2,1H3,(H,23,25)/t18-/m0/s1
定義日:2017-05-16
最終更新日:2019-12-20
公開日:2019-12-25
識別子（ID）:(2S)-2-{[3-(4-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino}-3-(pyridin-3-yl)propan-1-ol
A6Y
A6Y
表記:(S)-{1-[(2,5-dimethylphenyl)methyl]-1H-benzimidazol-2-yl}(pyridin-4-yl)methanol
組成式:C22 H21 N3 O
SMILES:c1cccc3c1n(Cc2c(ccc(c2)C)C)c(n3)C(O)c4ccncc4
InChi:InChI=1S/C22H21N3O/c1-15-7-8-16(2)18(13-15)14-25-20-6-4-3-5-19(20)24-22(25)21(26)17-9-11-23-12-10-17/h3-13,21,26H,14H2,1-2H3/t21-/m0/s1
定義日:2017-07-08
最終更新日:2019-12-20
公開日:2019-12-25
識別子（ID）:(S)-{1-[(2,5-dimethylphenyl)methyl]-1H-benzimidazol-2-yl}(pyridin-4-yl)methanol
A7A
A7A
表記:(R)-{1-[(2,5-dimethylphenyl)methyl]-6-(1-methyl-1H-pyrazol-4-yl)-1H-benzimidazol-2-yl}(pyridin-4-yl)methanol
組成式:C26 H25 N5 O
SMILES:OC(c1n(c2c(n1)ccc(c2)c3cnn(c3)C)Cc4c(ccc(c4)C)C)c5ccncc5
InChi:InChI=1S/C26H25N5O/c1-17-4-5-18(2)21(12-17)16-31-24-13-20(22-14-28-30(3)15-22)6-7-23(24)29-26(31)25(32)19-8-10-27-11-9-19/h4-15,25,32H,16H2,1-3H3/t25-/m1/s1
定義日:2017-07-08
最終更新日:2019-12-20
公開日:2019-12-25
識別子（ID）:(R)-{1-[(2,5-dimethylphenyl)methyl]-6-(1-methyl-1H-pyrazol-4-yl)-1H-benzimidazol-2-yl}(pyridin-4-yl)methanol
A7M
A7M
表記:{1-[(2,5-dimethylphenyl)methyl]-1H-benzimidazol-2-yl}methanol
組成式:C17 H18 N2 O
SMILES:c3(Cn1c(CO)nc2ccccc12)cc(C)ccc3C
InChi:InChI=1S/C17H18N2O/c1-12-7-8-13(2)14(9-12)10-19-16-6-4-3-5-15(16)18-17(19)11-20/h3-9,20H,10-11H2,1-2H3
定義日:2017-07-08
最終更新日:2019-12-20
公開日:2019-12-25
識別子（ID）:{1-[(2,5-dimethylphenyl)methyl]-1H-benzimidazol-2-yl}methanol
P4S
P4S
表記:(3beta,5beta,14alpha,15beta)-3,5-dihydroxy-14,15-epoxybufa-20,22-dienolide
組成式:C24 H32 O5
SMILES:C12(C)CCC(CC1(O)CCC6C2CCC4(C(C3=COC(=O)C=C3)CC5C46O5)C)O
InChi:InChI=1S/C24H32O5/c1-21-8-5-15(25)12-23(21,27)10-7-17-16(21)6-9-22(2)18(11-19-24(17,22)29-19)14-3-4-20(26)28-13-14/h3-4,13,15-19,25,27H,5-12H2,1-2H3/t15-,16-,17+,18+,19+,21+,22+,23-,24+/m0/s1
定義日:2019-07-30
最終更新日:2019-12-20
公開日:2019-12-25
識別子（ID）:(3beta,5beta,14alpha,15beta)-3,5-dihydroxy-14,15-epoxybufa-20,22-dienolide
P57
P57
表記:3-[(1H-imidazol-1-yl)methyl]-2-phenyl-1H-indole
組成式:C18 H15 N3
SMILES:c1cccc3c1c(Cn2cncc2)c(n3)c4ccccc4
InChi:InChI=1S/C18H15N3/c1-2-6-14(7-3-1)18-16(12-21-11-10-19-13-21)15-8-4-5-9-17(15)20-18/h1-11,13,20H,12H2
定義日:2019-07-31
最終更新日:2019-12-20
公開日:2019-12-25
識別子（ID）:3-[(1H-imidazol-1-yl)methyl]-2-phenyl-1H-indole

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