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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
PW7
PW7
表記:4-(trifluoromethyl)pyrimidin-2-amine
組成式:C5 H4 F3 N3
SMILES:Nc1nc(ccn1)C(F)(F)F
InChi:InChI=1S/C5H4F3N3/c6-5(7,8)3-1-2-10-4(9)11-3/h1-2H,(H2,9,10,11)
定義日:2019-08-27
最終更新日:2019-12-20
公開日:2019-12-25
識別子（ID）:4-(trifluoromethyl)pyrimidin-2-amine
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
PWM
PWM
表記:5-fluoroquinazolin-4(3H)-one
組成式:C8 H5 F N2 O
SMILES:N1C(=O)c2c(N=C1)cccc2F
InChi:InChI=1S/C8H5FN2O/c9-5-2-1-3-6-7(5)8(12)11-4-10-6/h1-4H,(H,10,11,12)
定義日:2019-08-27
最終更新日:2019-12-20
公開日:2019-12-25
識別子（ID）:5-fluoroquinazolin-4(3H)-one
PWP
PWP
表記:6-fluoroquinazolin-4(3H)-one
組成式:C8 H5 F N2 O
SMILES:N2C(c1cc(F)ccc1N=C2)=O
InChi:InChI=1S/C8H5FN2O/c9-5-1-2-7-6(3-5)8(12)11-4-10-7/h1-4H,(H,10,11,12)
定義日:2019-08-27
最終更新日:2019-12-20
公開日:2019-12-25
識別子（ID）:6-fluoroquinazolin-4(3H)-one
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
P5G
P5G
表記:4,4'-[(3R,4R)-oxolane-3,4-diylbis(methylene)]bis(2-methoxyphenol)
組成式:C20 H24 O5
SMILES:c1(ccc(O)c(c1)OC)CC2COCC2Cc3cc(c(cc3)O)OC
InChi:InChI=1S/C20H24O5/c1-23-19-9-13(3-5-17(19)21)7-15-11-25-12-16(15)8-14-4-6-18(22)20(10-14)24-2/h3-6,9-10,15-16,21-22H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1
定義日:2019-07-31
最終更新日:2019-12-20
公開日:2019-12-25
識別子（ID）:4,4'-[(3R,4R)-oxolane-3,4-diylbis(methylene)]bis(2-methoxyphenol)
B5C
B5C
表記:2-oxo-2H-1,3-benzoxathiol-5-yl acetate
組成式:C9 H6 O4 S
SMILES:C2(Sc1cc(OC(C)=O)ccc1O2)=O
InChi:InChI=1S/C9H6O4S/c1-5(10)12-6-2-3-7-8(4-6)14-9(11)13-7/h2-4H,1H3
定義日:2019-01-15
最終更新日:2019-12-20
公開日:2019-12-25
識別子（ID）:2-oxo-2H-1,3-benzoxathiol-5-yl acetate
G5H
G5H
表記:5'-O-(N-(L-aspartyl)-sulfamoyl)uridine
組成式:C13 H18 N4 O11 S
SMILES:N[CH](CC(O)=O)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)N2C=CC(=O)NC2=O
InChi:InChI=1S/C13H18N4O11S/c14-5(3-8(19)20)11(23)16-29(25,26)27-4-6-9(21)10(22)12(28-6)17-2-1-7(18)15-13(17)24/h1-2,5-6,9-10,12,21-22H,3-4,14H2,(H,16,23)(H,19,20)(H,15,18,24)/t5-,6+,9+,10+,12+/m0/s1
定義日:2018-08-29
最終更新日:2019-12-13
公開日:2019-12-18
識別子（ID）:(3~{S})-3-azanyl-4-[[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxysulfonylamino]-4-oxidanylidene-butanoic acid
G5N
G5N
表記:5'-O-(N-(L-aspartyl)-sulfamoyl)cytidine
組成式:C13 H19 N5 O10 S
SMILES:N[CH](CC(O)=O)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)N2C=CC(=NC2=O)N
InChi:InChI=1S/C13H19N5O10S/c14-5(3-8(19)20)11(23)17-29(25,26)27-4-6-9(21)10(22)12(28-6)18-2-1-7(15)16-13(18)24/h1-2,5-6,9-10,12,21-22H,3-4,14H2,(H,17,23)(H,19,20)(H2,15,16,24)/t5-,6+,9+,10+,12+/m0/s1
定義日:2018-08-29
最終更新日:2019-12-13
公開日:2019-12-18
識別子（ID）:(3~{S})-3-azanyl-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxysulfonylamino]-4-oxidanylidene-butanoic acid
G5Q
G5Q
表記:5'-O-(N-(L-aspartyl)-sulfamoyl)N3-methyluridine
組成式:C14 H20 N4 O11 S
SMILES:CN1C(=O)C=CN([CH]2O[CH](CO[S](=O)(=O)NC(=O)[CH](N)CC(O)=O)[CH](O)[CH]2O)C1=O
InChi:InChI=1S/C14H20N4O11S/c1-17-8(19)2-3-18(14(17)25)13-11(23)10(22)7(29-13)5-28-30(26,27)16-12(24)6(15)4-9(20)21/h2-3,6-7,10-11,13,22-23H,4-5,15H2,1H3,(H,16,24)(H,20,21)/t6-,7+,10+,11+,13+/m0/s1
定義日:2018-08-29
最終更新日:2019-12-13
公開日:2019-12-18
識別子（ID）:(3~{S})-3-azanyl-4-[[(2~{R},3~{S},4~{R},5~{R})-5-[3-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxysulfonylamino]-4-oxidanylidene-butanoic acid
J2G
J2G
表記:4-methoxy-3-{[2-(piperidin-1-yl)-4-(trifluoromethyl)phenyl]sulfamoyl}benzoic acid
組成式:C20 H21 F3 N2 O5 S
SMILES:COc1ccc(cc1S(Nc2c(cc(cc2)C(F)(F)F)N3CCCCC3)(=O)=O)C(O)=O
InChi:InChI=1S/C20H21F3N2O5S/c1-30-17-8-5-13(19(26)27)11-18(17)31(28,29)24-15-7-6-14(20(21,22)23)12-16(15)25-9-3-2-4-10-25/h5-8,11-12,24H,2-4,9-10H2,1H3,(H,26,27)
定義日:2018-08-03
最終更新日:2019-12-13
公開日:2019-12-18
識別子（ID）:4-methoxy-3-{[2-(piperidin-1-yl)-4-(trifluoromethyl)phenyl]sulfamoyl}benzoic acid
J4Y
J4Y
表記:(1S,2S)-N'-(chloroacetyl)-2-phenylcyclopropane-1-carbohydrazide
組成式:C12 H13 Cl N2 O2
SMILES:N(NC(=O)C1C(C1)c2ccccc2)C(CCl)=O
InChi:InChI=1S/C12H13ClN2O2/c13-7-11(16)14-15-12(17)10-6-9(10)8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,14,16)(H,15,17)/t9-,10+/m1/s1
定義日:2018-08-13
最終更新日:2019-12-13
公開日:2019-12-18
識別子（ID）:(1S,2S)-N'-(chloroacetyl)-2-phenylcyclopropane-1-carbohydrazide

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