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IQG
IQG
表記:N-(2-amino-3-methyl-3H-imidazo[4,5-f]quinolin-5-yl)-2'-deoxyguanosine 5'-(dihydrogen phosphate)
組成式:C21 H22 N9 O7 P
SMILES:O=P(O)(O)OCC6OC(n5cnc4c5N=C(Nc3c1ncccc1c2nc(N)n(c2c3)C)NC4=O)CC6O
InChi:InChI=1S/C21H22N9O7P/c1-29-11-5-10(15-9(3-2-4-23-15)16(11)26-20(29)22)25-21-27-18-17(19(32)28-21)24-8-30(18)14-6-12(31)13(37-14)7-36-38(33,34)35/h2-5,8,12-14,31H,6-7H2,1H3,(H2,22,26)(H2,33,34,35)(H2,25,27,28,32)/t12-,13+,14+/m0/s1
定義日:2013-11-06
最終更新日:2014-05-09
公開日:2014-05-14
識別子（ID）:N-(2-amino-3-methyl-3H-imidazo[4,5-f]quinolin-5-yl)-2'-deoxyguanosine 5'-(dihydrogen phosphate)
56D
56D
表記:(3R)-2-oxo-3-phenylbutanoic acid
組成式:C10 H10 O3
SMILES:O=C(O)C(=O)C(c1ccccc1)C
InChi:InChI=1S/C10H10O3/c1-7(9(11)10(12)13)8-5-3-2-4-6-8/h2-7H,1H3,(H,12,13)/t7-/m1/s1
定義日:2013-05-15
最終更新日:2014-05-07
公開日:2014-05-07
識別子（ID）:(3R)-2-oxo-3-phenylbutanoic acid
VIQ
VIQ
表記:4-METHOXY-2,3,6-TRIMETHYL-N-(1,3,5-TRIMETHYL-1H-PYRAZOL-4-YL)BENZENESULFONAMIDE
組成式:C16 H23 N3 O3 S
SMILES:O=S(=O)(Nc1c(nn(c1C)C)C)c2c(cc(OC)c(c2C)C)C
InChi:InChI=1S/C16H23N3O3S/c1-9-8-14(22-7)10(2)11(3)16(9)23(20,21)18-15-12(4)17-19(6)13(15)5/h8,18H,1-7H3
定義日:2011-09-29
最終更新日:2014-05-02
識別子（ID）:4-methoxy-2,3,6-trimethyl-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzenesulfonamide
2U2
2U2
表記:(2E)-2-({[(2S)-2-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(1,5-dihydroxy-4-oxo-1,4-dihydropyridin-2-yl)methoxy]imino}acetyl]amino}-3-oxopropyl]oxy}imino)pentanedioic acid
組成式:C19 H20 N6 O11 S
SMILES:O=C(O)C(=NOCC(C=O)NC(=O)C(=NOCC1=CC(=O)C(O)=CN1O)/c2nc(sc2)N)CCC(=O)O
InChi:InChI=1S/C19H20N6O11S/c20-19-22-12(8-37-19)16(24-36-7-10-3-13(27)14(28)4-25(10)34)17(31)21-9(5-26)6-35-23-11(18(32)33)1-2-15(29)30/h3-5,8-9,28,34H,1-2,6-7H2,(H2,20,22)(H,21,31)(H,29,30)(H,32,33)/b23-11+,24-16-/t9-/m1/s1
定義日:2014-02-04
最終更新日:2014-05-02
公開日:2014-05-07
識別子（ID）:(2E)-2-({[(2S)-2-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(1,5-dihydroxy-4-oxo-1,4-dihydropyridin-2-yl)methoxy]imino}acetyl]amino}-3-oxopropyl]oxy}imino)pentanedioic acid
2U3
2U3
表記:(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(1,5-dihydroxy-4-oxo-1,4-dihydropyridin-2-yl)methoxy]imino}-N-{(2S)-1-hydroxy-3-methyl-3-[(sulfooxy)amino]butan-2-yl}ethanamide
組成式:C16 H22 N6 O10 S2
SMILES:O=S(=O)(O)ONC(C)(C)C(NC(=O)C(=NOCC1=CC(=O)C(O)=CN1O)/c2nc(sc2)N)CO
InChi:InChI=1S/C16H22N6O10S2/c1-16(2,21-32-34(28,29)30)12(5-23)19-14(26)13(9-7-33-15(17)18-9)20-31-6-8-3-10(24)11(25)4-22(8)27/h3-4,7,12,21,23,25,27H,5-6H2,1-2H3,(H2,17,18)(H,19,26)(H,28,29,30)/b20-13-/t12-/m1/s1
定義日:2014-02-04
最終更新日:2014-05-02
公開日:2014-05-07
識別子（ID）:(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(1,5-dihydroxy-4-oxo-1,4-dihydropyridin-2-yl)methoxy]imino}-N-{(2S)-1-hydroxy-3-methyl-3-[(sulfooxy)amino]butan-2-yl}ethanamide
2U4
2U4
表記:(4Z,8S,11E,14S)-5-(2-amino-1,3-thiazol-4-yl)-14-(5,6-dihydroxy-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-8-formyl-2-methyl-6-oxo-3,10-dioxa-4,7,11-triazatetradeca-4,11-diene-2,12,14-tricarboxylic acid
組成式:C25 H24 N6 O14 S
SMILES:O=C(O)C(N2C(=O)c1cc(O)c(O)cc1C2=O)CC(=NOCC(C=O)NC(=O)C(=NOC(C(=O)O)(C)C)/c3nc(sc3)N)/C(=O)O
InChi:InChI=1S/C25H24N6O14S/c1-25(2,23(42)43)45-30-17(13-8-46-24(26)28-13)18(35)27-9(6-32)7-44-29-12(21(38)39)5-14(22(40)41)31-19(36)10-3-15(33)16(34)4-11(10)20(31)37/h3-4,6,8-9,14,33-34H,5,7H2,1-2H3,(H2,26,28)(H,27,35)(H,38,39)(H,40,41)(H,42,43)/b29-12+,30-17-/t9-,14+/m1/s1
定義日:2014-02-04
最終更新日:2014-05-02
公開日:2014-05-07
識別子（ID）:(4Z,8S,11E,14S)-5-(2-amino-1,3-thiazol-4-yl)-14-(5,6-dihydroxy-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-8-formyl-2-methyl-6-oxo-3,10-dioxa-4,7,11-triazatetradeca-4,11-diene-2,12,14-tricarboxylic acid
2XC
2XC
表記:(2E)-1-(2-hydroxyphenyl)-3-[(3R)-3-phenylpiperidin-1-yl]prop-2-en-1-one
組成式:C20 H21 N O2
SMILES:O=C(C=CN2CCCC(c1ccccc1)C2)c3ccccc3O
InChi:InChI=1S/C20H21NO2/c22-19-11-5-4-10-18(19)20(23)12-14-21-13-6-9-17(15-21)16-7-2-1-3-8-16/h1-5,7-8,10-12,14,17,22H,6,9,13,15H2/b14-12+/t17-/m0/s1
定義日:2014-04-03
最終更新日:2014-05-02
公開日:2014-05-07
識別子（ID）:(2E)-1-(2-hydroxyphenyl)-3-[(3R)-3-phenylpiperidin-1-yl]prop-2-en-1-one
2XD
2XD
表記:(2E)-1-(2-hydroxyphenyl)-3-(2,4,5,7-tetrahydro-6H-pyrazolo[3,4-c]pyridin-6-yl)prop-2-en-1-one
組成式:C15 H15 N3 O2
SMILES:O=C(c1ccccc1O)C=CN3CCc2cnnc2C3
InChi:InChI=1S/C15H15N3O2/c19-14-4-2-1-3-12(14)15(20)6-8-18-7-5-11-9-16-17-13(11)10-18/h1-4,6,8-9,19H,5,7,10H2,(H,16,17)/b8-6+
定義日:2014-04-03
最終更新日:2014-05-02
公開日:2014-05-07
識別子（ID）:(2E)-1-(2-hydroxyphenyl)-3-(2,4,5,7-tetrahydro-6H-pyrazolo[3,4-c]pyridin-6-yl)prop-2-en-1-one
MB8
MB8
表記:(2Z)-2-methylbut-2-enoic acid
組成式:C5 H8 O2
SMILES:O=C(O)C(=C/C)C
InChi:InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/b4-3-
定義日:2012-09-21
最終更新日:2014-05-02
公開日:2014-05-07
識別子（ID）:(2Z)-2-methylbut-2-enoic acid
1MW
1MW
表記:3-{[3-(4-carboxyphenyl)propyl]sulfamoyl}thiophene-2-carboxylic acid
組成式:C15 H15 N O6 S2
SMILES:O=S(=O)(c1c(scc1)C(=O)O)NCCCc2ccc(C(=O)O)cc2
InChi:InChI=1S/C15H15NO6S2/c17-14(18)11-5-3-10(4-6-11)2-1-8-16-24(21,22)12-7-9-23-13(12)15(19)20/h3-7,9,16H,1-2,8H2,(H,17,18)(H,19,20)
定義日:2013-04-02
最終更新日:2014-05-02
公開日:2014-05-07
識別子（ID）:3-{[3-(4-carboxyphenyl)propyl]sulfamoyl}thiophene-2-carboxylic acid
1Y8
1Y8
表記:2-(trimethyl-lambda~5~-arsanyl)ethanol
組成式:C5 H14 As O
SMILES:OCC[As](C)(C)C
InChi:InChI=1S/C5H15AsO/c1-6(2,3)4-5-7/h6-7H,4-5H2,1-3H3
定義日:2013-07-31
最終更新日:2014-05-02
公開日:2014-05-07
識別子（ID）:2-(trimethyl-lambda~5~-arsanyl)ethanol
18U
18U
表記:3-[(4-carboxybenzyl)sulfamoyl]thiophene-2-carboxylic acid
組成式:C13 H11 N O6 S2
SMILES:O=S(=O)(c1c(scc1)C(=O)O)NCc2ccc(C(=O)O)cc2
InChi:InChI=1S/C13H11NO6S2/c15-12(16)9-3-1-8(2-4-9)7-14-22(19,20)10-5-6-21-11(10)13(17)18/h1-6,14H,7H2,(H,15,16)(H,17,18)
定義日:2013-04-02
最終更新日:2014-05-02
公開日:2014-05-07
識別子（ID）:3-[(4-carboxybenzyl)sulfamoyl]thiophene-2-carboxylic acid
6AS
6AS
表記:(2Z,4E)-5-[(1S)-3-(hexylsulfanyl)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
組成式:C21 H32 O4 S
SMILES:O=C(O)C=C(/C=C/C1(O)C(=C(SCCCCCC)C(=O)CC1(C)C)C)C
InChi:InChI=1S/C21H32O4S/c1-6-7-8-9-12-26-19-16(3)21(25,20(4,5)14-17(19)22)11-10-15(2)13-18(23)24/h10-11,13,25H,6-9,12,14H2,1-5H3,(H,23,24)/b11-10+,15-13-/t21-/m1/s1
定義日:2013-08-08
最終更新日:2014-05-02
公開日:2014-05-07
識別子（ID）:(2Z,4E)-5-[(1S)-3-(hexylsulfanyl)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
RFV
RFV
表記:rifamycin SV
組成式:C37 H49 N O12
SMILES:O=C(OC4C(C)C(OC)C=COC3(Oc2c(c(O)c1c(O)c(cc(O)c1c2C3O)NC(=O)C(=CC=CC(C)C(O)C(C)C(O)C4C)C)C)C)C
InChi:InChI=1S/C37H49NO12/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41/h10-16,18-20,25,29-30,33,35,40-45H,1-9H3,(H,38,46)/b11-10+,14-13+,17-12-/t16-,18+,19+,20+,25-,29-,30+,33+,35+,37-/m0/s1
定義日:2014-01-30
最終更新日:2014-05-02
公開日:2014-05-07
識別子（ID）:(1R,2S,12Z,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-1,5,6,9,17,19-hexahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-11-oxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-21-yl acetate
S20
S20
表記:(1S)-2-(6-amino-4-methylpyridin-2-yl)-1-{3-[2-(6-amino-4-methylpyridin-2-yl)ethyl]phenyl}ethanol
組成式:C22 H26 N4 O
SMILES:n1c(N)cc(cc1CCc2cccc(c2)C(O)Cc3nc(N)cc(c3)C)C
InChi:InChI=1S/C22H26N4O/c1-14-8-18(25-21(23)10-14)7-6-16-4-3-5-17(12-16)20(27)13-19-9-15(2)11-22(24)26-19/h3-5,8-12,20,27H,6-7,13H2,1-2H3,(H2,23,25)(H2,24,26)/t20-/m0/s1
定義日:2014-03-17
最終更新日:2014-05-02
公開日:2014-05-07
識別子（ID）:(1S)-2-(6-amino-4-methylpyridin-2-yl)-1-{3-[2-(6-amino-4-methylpyridin-2-yl)ethyl]phenyl}ethanol
BQ7
BQ7
表記:(3S)-3-amino-2,2-difluoro-3-phenylpropanoic acid
組成式:C9 H9 F2 N O2
SMILES:O=C(O)C(F)(F)C(N)c1ccccc1
InChi:InChI=1S/C9H9F2NO2/c10-9(11,8(13)14)7(12)6-4-2-1-3-5-6/h1-5,7H,12H2,(H,13,14)/t7-/m0/s1
定義日:2013-09-16
最終更新日:2014-05-02
公開日:2014-05-07
識別子（ID）:(3S)-3-amino-2,2-difluoro-3-phenylpropanoic acid
S5D
S5D
表記:(R)-6-(2-Amino-2-(3-(2-(6-amino-4-methylpyridin-2-yl)ethyl)phenyl)ethyl)-4-methylpyridin-2-amine
組成式:C22 H27 N5
SMILES:n1c(N)cc(cc1CCc2cccc(c2)C(N)Cc3nc(N)cc(c3)C)C
InChi:InChI=1S/C22H27N5/c1-14-8-18(26-21(24)10-14)7-6-16-4-3-5-17(12-16)20(23)13-19-9-15(2)11-22(25)27-19/h3-5,8-12,20H,6-7,13,23H2,1-2H3,(H2,24,26)(H2,25,27)/t20-/m1/s1
定義日:2014-03-17
最終更新日:2014-05-02
公開日:2014-05-07
識別子（ID）:6-[(2R)-2-amino-2-{3-[2-(6-amino-4-methylpyridin-2-yl)ethyl]phenyl}ethyl]-4-methylpyridin-2-amine
S7K
S7K
表記:(S)-6-(2-amino-2-(3-(2-(4-methylpyridin-2-yl)ethyl)phenyl)ethyl)-4-methylpyridin-2-amine
組成式:C22 H26 N4
SMILES:n1ccc(cc1CCc2cccc(c2)C(N)Cc3nc(N)cc(c3)C)C
InChi:InChI=1S/C22H26N4/c1-15-8-9-25-19(10-15)7-6-17-4-3-5-18(13-17)21(23)14-20-11-16(2)12-22(24)26-20/h3-5,8-13,21H,6-7,14,23H2,1-2H3,(H2,24,26)/t21-/m0/s1
定義日:2014-03-17
最終更新日:2014-05-02
公開日:2014-05-07
識別子（ID）:6-[(2S)-2-amino-2-{3-[2-(4-methylpyridin-2-yl)ethyl]phenyl}ethyl]-4-methylpyridin-2-amine
SXI
SXI
表記:(3S,4aS,6S,8aR)-6-[3-chloro-2-(1H-tetrazol-5-yl)phenoxy]decahydroisoquinoline-3-carboxylic acid
組成式:C17 H20 Cl N5 O3
SMILES:O=C(O)C4NCC3C(CC(Oc1c(c(Cl)ccc1)c2nnnn2)CC3)C4
InChi:InChI=1S/C17H20ClN5O3/c18-12-2-1-3-14(15(12)16-20-22-23-21-16)26-11-5-4-9-8-19-13(17(24)25)7-10(9)6-11/h1-3,9-11,13,19H,4-8H2,(H,24,25)(H,20,21,22,23)/t9-,10+,11-,13-/m0/s1
定義日:2013-09-11
最終更新日:2014-05-02
公開日:2014-05-07
識別子（ID）:(3S,4aS,6S,8aR)-6-[3-chloro-2-(1H-tetrazol-5-yl)phenoxy]decahydroisoquinoline-3-carboxylic acid
ESE
ESE
表記:(1S,3aR,5R,7aS)-5-(4-hydroxyphenyl)-7a-methyloctahydro-1H-inden-1-ol
組成式:C16 H22 O2
SMILES:Oc1ccc(cc1)C3CCC2(C(CCC2O)C3)C
InChi:InChI=1S/C16H22O2/c1-16-9-8-12(10-13(16)4-7-15(16)18)11-2-5-14(17)6-3-11/h2-3,5-6,12-13,15,17-18H,4,7-10H2,1H3/t12-,13-,15+,16+/m1/s1
定義日:2014-02-28
最終更新日:2014-05-02
公開日:2014-05-07
識別子（ID）:(1S,3aR,5R,7aS)-5-(4-hydroxyphenyl)-7a-methyloctahydro-1H-inden-1-ol
2IK
2IK
表記:6-[(2S)-2-amino-2-{3-[2-(6-amino-4-methylpyridin-2-yl)ethyl]phenyl}ethyl]-4-methylpyridin-2-amine
組成式:C22 H27 N5
SMILES:n1c(N)cc(cc1CCc2cccc(c2)C(N)Cc3nc(N)cc(c3)C)C
InChi:InChI=1S/C22H27N5/c1-14-8-18(26-21(24)10-14)7-6-16-4-3-5-17(12-16)20(23)13-19-9-15(2)11-22(25)27-19/h3-5,8-12,20H,6-7,13,23H2,1-2H3,(H2,24,26)(H2,25,27)/t20-/m0/s1
定義日:2014-03-15
最終更新日:2014-05-02
公開日:2014-05-07
識別子（ID）:6-[(2S)-2-amino-2-{3-[2-(6-amino-4-methylpyridin-2-yl)ethyl]phenyl}ethyl]-4-methylpyridin-2-amine
28L
28L
表記:N-{4-[6-tert-butyl-5-methoxy-8-(6-methoxy-2-oxo-2,5-dihydropyridin-3-yl)quinolin-3-yl]phenyl}methanesulfonamide
組成式:C27 H29 N3 O5 S
SMILES:O=C4N=C(OC)CC=C4c3cc(c(OC)c2c3ncc(c1ccc(NS(=O)(=O)C)cc1)c2)C(C)(C)C
InChi:InChI=1S/C27H29N3O5S/c1-27(2,3)22-14-20(19-11-12-23(34-4)29-26(19)31)24-21(25(22)35-5)13-17(15-28-24)16-7-9-18(10-8-16)30-36(6,32)33/h7-11,13-15,30H,12H2,1-6H3
定義日:2013-09-10
最終更新日:2014-05-02
公開日:2014-05-07
識別子（ID）:N-{4-[6-tert-butyl-5-methoxy-8-(6-methoxy-2-oxo-2,5-dihydropyridin-3-yl)quinolin-3-yl]phenyl}methanesulfonamide
28M
28M
表記:N-({(3S)-1-[6-tert-butyl-5-methoxy-8-(2-oxo-1,2-dihydropyridin-3-yl)quinolin-3-yl]pyrrolidin-3-yl}methyl)methanesulfonamide
組成式:C25 H32 N4 O4 S
SMILES:O=C1NC=CC=C1c3c2ncc(cc2c(OC)c(c3)C(C)(C)C)N4CCC(C4)CNS(=O)(=O)C
InChi:InChI=1S/C25H32N4O4S/c1-25(2,3)21-12-19(18-7-6-9-26-24(18)30)22-20(23(21)33-4)11-17(14-27-22)29-10-8-16(15-29)13-28-34(5,31)32/h6-7,9,11-12,14,16,28H,8,10,13,15H2,1-5H3,(H,26,30)/t16-/m1/s1
定義日:2013-09-10
最終更新日:2014-05-02
公開日:2014-05-07
識別子（ID）:N-({(3S)-1-[6-tert-butyl-5-methoxy-8-(2-oxo-1,2-dihydropyridin-3-yl)quinolin-3-yl]pyrrolidin-3-yl}methyl)methanesulfonamide
ZRK
ZRK
表記:2-(4-PYRIDINYL)FURO[3,2-C]PYRIDIN-4(5H)-ONE
組成式:C12 H8 N2 O2
SMILES:O=C2NC=Cc1oc(cc12)c3ccncc3
InChi:InChI=1S/C12H8N2O2/c15-12-9-7-11(8-1-4-13-5-2-8)16-10(9)3-6-14-12/h1-7H,(H,14,15)
定義日:2011-06-16
最終更新日:2014-05-01
識別子（ID）:2-pyridin-4-ylfuro[3,2-c]pyridin-4(5H)-one
KMY
KMY
表記:3-chlorobenzothiophene-2-carbohydroxamic acid
組成式:C9 H6 Cl N O2 S
SMILES:Clc1c2ccccc2sc1C(=O)NO
InChi:InChI=1S/C9H6ClNO2S/c10-7-5-3-1-2-4-6(5)14-8(7)9(12)11-13/h1-4,13H,(H,11,12)
定義日:2013-07-24
最終更新日:2014-04-30
公開日:2013-08-14
識別子（ID）:3-chloro-N-hydroxy-1-benzothiophene-2-carboxamide

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件を2024-09-11に公開中

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