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USS
USS
表記:3-[1-[4-(4-fluorophenyl)-4-oxidanylidene-butyl]-2,3,4,5-tetrahydropyridin-4-yl]-1~{H}-benzimidazol-2-one
組成式:C22 H22 F N3 O2
SMILES:Fc4ccc(C(=O)CCCN1CC=C(CC1)N2C(Nc3c2cccc3)=O)cc4
InChi:InChI=1S/C22H22FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-11H,3,6,12-15H2,(H,24,28)
別名:droperidol
定義日:2020-05-29
最終更新日:2021-05-28
公開日:2021-06-02
識別子（ID）:1-{1-[4-(4-fluorophenyl)-4-oxobutyl]-1,2,3,6-tetrahydropyridin-4-yl}-1,3-dihydro-2H-benzimidazol-2-one
UT7
UT7
表記:oxa(dethia)-CoA
組成式:C21 H36 N7 O17 P3
SMILES:OCCNC(=O)CCNC(C(O)C(COP(OP(O)(=O)OCC1C(OP(O)(O)=O)C(O)C(O1)n3c2ncnc(c2nc3)N)(O)=O)(C)C)=O
InChi:InChI=1S/C21H36N7O17P3/c1-21(2,16(32)19(33)24-4-3-12(30)23-5-6-29)8-42-48(39,40)45-47(37,38)41-7-11-15(44-46(34,35)36)14(31)20(43-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,29,31-32H,3-8H2,1-2H3,(H,23,30)(H,24,33)(H,37,38)(H,39,40)(H2,22,25,26)(H2,34,35,36)/t11-,14-,15-,16+,20-/m1/s1
別名:[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-3-hydroxy-4-({3-[(2-hydroxyethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl dihydrogen diphosphate
定義日:2020-06-01
最終更新日:2021-05-28
公開日:2021-06-02
識別子（ID）:[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-3-hydroxy-4-({3-[(2-hydroxyethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl dihydrogen diphosphate (non-preferred name)
UTA
UTA
表記:acetyl-oxa(dethia)-CoA
組成式:C23 H38 N7 O18 P3
SMILES:n1cnc2c(c1N)ncn2C3C(O)C(C(O3)COP(O)(=O)OP(OCC(C)(C)C(C(NCCC(NCCOC(C)=O)=O)=O)O)(=O)O)OP(O)(O)=O
InChi:InChI=1S/C23H38N7O18P3/c1-12(31)43-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-45-51(41,42)48-50(39,40)44-8-13-17(47-49(36,37)38)16(33)22(46-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1
別名:(3R,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl acetate
定義日:2020-06-01
最終更新日:2021-05-28
公開日:2021-06-02
識別子（ID）:(3R,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl acetate (non-preferred name)
X4M
X4M
表記:(2R,5R,7R,8R,10R,12aR,14R,15aS,16R)-7-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-16-hydroxy-14-[(pyrimidin-4-yl)oxy]-2,10-disulfanyldecahydro-2H,10H-5,8-methano-2lambda~5~,10lambda~5~-cyclopenta[l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-dione
組成式:C20 H25 N7 O10 P2 S2
SMILES:c1nc6c(n1C5C3C(C(COP(S)(OC2CC(CC2COP(S)(O3)=O)Oc4ncncc4)=O)O5)O)N=C(NC6=O)N
InChi:InChI=1S/C20H25N7O10P2S2/c21-20-25-17-14(18(29)26-20)24-8-27(17)19-16-15(28)12(35-19)6-33-38(30,40)36-11-4-10(34-13-1-2-22-7-23-13)3-9(11)5-32-39(31,41)37-16/h1-2,7-12,15-16,19,28H,3-6H2,(H,30,40)(H,31,41)(H3,21,25,26,29)/t9-,10-,11+,12-,15-,16-,19-,38-,39-/m1/s1
定義日:2020-11-30
最終更新日:2021-05-28
公開日:2021-06-02
識別子（ID）:(2R,5R,7R,8R,10R,12aR,14R,15aS,16R)-7-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-16-hydroxy-14-[(pyrimidin-4-yl)oxy]-2,10-disulfanyldecahydro-2H,10H-5,8-methano-2lambda~5~,10lambda~5~-cyclopenta[l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-dione
X5J
X5J
表記:(2R,5R,7R,8R,10R,12aR,14R,15aS,16R)-7-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-16-hydroxy-14-[(pyrimidin-4-yl)amino]-2,10-disulfanyldecahydro-2H,10H-5,8-methano-2lambda~5~,10lambda~5~-cyclopenta[l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-dione
組成式:C20 H26 N8 O9 P2 S2
SMILES:c1nc6c(n1C2OC3COP(=O)(OC4CC(CC4COP(=O)(OC2C3O)S)Nc5ncncc5)S)N=C(NC6=O)N
InChi:InChI=1S/C20H26N8O9P2S2/c21-20-26-17-14(18(30)27-20)24-8-28(17)19-16-15(29)12(35-19)6-34-38(31,40)36-11-4-10(25-13-1-2-22-7-23-13)3-9(11)5-33-39(32,41)37-16/h1-2,7-12,15-16,19,29H,3-6H2,(H,31,40)(H,32,41)(H,22,23,25)(H3,21,26,27,30)/t9-,10-,11+,12-,15-,16-,19-,38-,39-/m1/s1
定義日:2020-11-30
最終更新日:2021-05-28
公開日:2021-06-02
識別子（ID）:(2R,5R,7R,8R,10R,12aR,14R,15aS,16R)-7-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-16-hydroxy-14-[(pyrimidin-4-yl)amino]-2,10-disulfanyldecahydro-2H,10H-5,8-methano-2lambda~5~,10lambda~5~-cyclopenta[l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-dione
ZNM
ZNM
表記:3-[(1R,3R)-1-(2,6-difluoro-4-{[1-(3-fluoropropyl)azetidin-3-yl]amino}phenyl)-3-methyl-1,3,4,9-tetrahydro-2H-pyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol
組成式:C27 H31 F5 N4 O
SMILES:FCCCN1CC(C1)Nc1cc(F)c(c(F)c1)C1c2[NH]c3ccccc3c2CC(C)N1CC(F)(F)CO
InChi:InChI=1S/C27H31F5N4O/c1-16-9-20-19-5-2-3-6-23(19)34-25(20)26(36(16)14-27(31,32)15-37)24-21(29)10-17(11-22(24)30)33-18-12-35(13-18)8-4-7-28/h2-3,5-6,10-11,16,18,26,33-34,37H,4,7-9,12-15H2,1H3/t16-,26-/m1/s1
定義日:2021-05-11
最終更新日:2021-05-28
公開日:2021-06-02
識別子（ID）:3-[(1R,3R)-1-(2,6-difluoro-4-{[1-(3-fluoropropyl)azetidin-3-yl]amino}phenyl)-3-methyl-1,3,4,9-tetrahydro-2H-pyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol
UY1
UY1
表記:2'-O-methylpseudouridine-5'-monophosphate
組成式:C10 H15 N2 O9 P
SMILES:C1(C(OC)C(O)C(O1)COP(=O)(O)O)C2C(=O)NC(N=C2)=O
InChi:InChI=1S/C10H15N2O9P/c1-19-8-6(13)5(3-20-22(16,17)18)21-7(8)4-2-11-10(15)12-9(4)14/h2,5-8,13H,3H2,1H3,(H2,16,17,18)(H2,11,12,14,15)/t5-,6-,7+,8-/m1/s1
定義日:2020-06-04
最終更新日:2021-05-27
公開日:2020-10-07
識別子（ID）:(1S)-1,4-anhydro-1-[(5S)-2,6-dioxo-1,2,5,6-tetrahydropyrimidin-5-yl]-2-O-methyl-5-O-phosphono-D-ribitol
VH4
VH4
表記:1-(3-fluorophenyl)-N-[trans-4-(2-hydroxypropan-2-yl)cyclohexyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide
組成式:C22 H29 F N4 O2
SMILES:C1C(CCC(C(C)(O)C)C1)NC(=O)N2CCc3c(C2)cnn3c4cccc(c4)F
InChi:InChI=1S/C22H29FN4O2/c1-22(2,29)16-6-8-18(9-7-16)25-21(28)26-11-10-20-15(14-26)13-24-27(20)19-5-3-4-17(23)12-19/h3-5,12-13,16,18,29H,6-11,14H2,1-2H3,(H,25,28)/t16-,18-
定義日:2020-08-12
最終更新日:2021-05-21
公開日:2021-05-26
識別子（ID）:1-(3-fluorophenyl)-N-[trans-4-(2-hydroxypropan-2-yl)cyclohexyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide
VMM
VMM
表記:ETX0462 (Bound form)
組成式:C10 H16 N6 O7 S
SMILES:c12cnn(C)c1C(C(NC)=NO)N(C(=O)O)CC2NOS(=O)(O)=O
InChi:InChI=1S/C10H16N6O7S/c1-11-9(13-19)8-7-5(3-12-15(7)2)6(4-16(8)10(17)18)14-23-24(20,21)22/h3,6,8,14,19H,4H2,1-2H3,(H,11,13)(H,17,18)(H,20,21,22)/t6-,8-/m0/s1
別名:(4R,7S)-7-(N'-hydroxy-N-methylcarbamimidoyl)-1-methyl-4-[(sulfooxy)amino]-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-c]pyridine-6-carboxylic acid
定義日:2020-08-27
最終更新日:2021-05-21
公開日:2021-05-26
識別子（ID）:(4R,7S)-7-(N'-hydroxy-N-methylcarbamimidoyl)-1-methyl-4-[(sulfooxy)amino]-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-c]pyridine-6-carboxylic acid
N5Z
N5Z
表記:1-[(~{E})-3-[4-(4-fluorophenyl)phenyl]prop-2-enyl]imidazole
組成式:C18 H15 F N2
SMILES:Fc1ccc(cc1)c2ccc(C=CCn3ccnc3)cc2
InChi:InChI=1S/C18H15FN2/c19-18-9-7-17(8-10-18)16-5-3-15(4-6-16)2-1-12-21-13-11-20-14-21/h1-11,13-14H,12H2/b2-1+
定義日:2019-11-12
最終更新日:2021-05-21
公開日:2021-05-26
識別子（ID）:1-[(~{E})-3-[4-(4-fluorophenyl)phenyl]prop-2-enyl]imidazole
11R
11R
表記:RUTHENIUM WIRE, 11 CARBON LINKER
組成式:C51 H75 N7 O Ru
SMILES:CN(C)c1cccc(c1)OCCCCCCCCCCCC1=CCN2C3=C4C(C=CC31)=CC=CN4[Ru]212(N3CCCCC3C3CCCCN31)N1CCC=CC1C1CCCCN12
InChi:InChI=1S/C31H41N3O.C10H18N2.C10H16N2.Ru/c1-34(2)27-16-12-17-28(24-27)35-23-11-9-7-5-3-4-6-8-10-14-25-20-22-33-31-29(25)19-18-26-15-13-21-32-30(26)31
別名:BIS[1H,1'H-2,2'-BIPYRIDINATO(2-)-KAPPA~2~N~1~,N~1'~][3-{[11-(1,10-DIHYDRO-1,10-PHENANTHROLIN-4-YL-KAPPA~2~N~1~,N~10~)UNDECYL]OXY}-N,N-DIMETHYLANILINATO(2-)]RUTHENIUM
定義日:2006-02-27
最終更新日:2021-05-21
識別子（ID）:[(1R,1'R,2S,2'S)-2,2'-bipiperidinato(2-)-kappa~2~N~1~,N~1'~][N,N-dimethyl-3-({11-[(1S,4aS,10S)-1,2,4a,10-tetrahydro-1,10-phenanthrolin-4-yl-kappa~2~N~1~,N~10~]undecyl}oxy)anilinato(2-)][(1R,6S)-6-[(1R,2S)-piperidin-2-yl-kappaN]-1,2,3,6-tetrahydropyridinato(2-)-kappaN]ruthenium
X9P
X9P
表記:3-tert-butyl-N-[(1S)-6-{2-[5-methyl-1-(propan-2-yl)-1H-pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl}-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4-oxadiazole-5-carboxamide
組成式:C30 H34 N8 O2
SMILES:C(c1nc(no1)C(C)(C)C)(=O)NC2CCCc6c2ccc(c3ccnc4c3nc(n4)c5c(C)n(nc5)C(C)C)c6
InChi:InChI=1S/C30H34N8O2/c1-16(2)38-17(3)22(15-32-38)25-34-24-21(12-13-31-26(24)35-25)19-10-11-20-18(14-19)8-7-9-23(20)33-27(39)28-36-29(37-40-28)30(4,5)6/h10-16,23H,7-9H2,1-6H3,(H,33,39)(H,31,34,35)/t23-/m0/s1
定義日:2020-12-07
最終更新日:2021-05-14
公開日:2021-05-19
識別子（ID）:3-tert-butyl-N-[(1S)-6-{2-[5-methyl-1-(propan-2-yl)-1H-pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl}-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4-oxadiazole-5-carboxamide
X9S
X9S
表記:3-tert-butyl-N-[(1R)-6-{2-[5-methyl-1-(oxan-4-yl)-1H-pyrazol-4-yl]-3H-imidazo[4,5-b]pyridin-7-yl}-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4-oxadiazole-5-carboxamide
組成式:C32 H36 N8 O3
SMILES:c1(ccc2c(c1)CCCC2NC(c3nc(no3)C(C)(C)C)=O)c4ccnc5c4nc(n5)c7c(C)n(C6CCOCC6)nc7
InChi:InChI=1S/C32H36N8O3/c1-18-24(17-34-40(18)21-11-14-42-15-12-21)27-36-26-23(10-13-33-28(26)37-27)20-8-9-22-19(16-20)6-5-7-25(22)35-29(41)30-38-31(39-43-30)32(2,3)4/h8-10,13,16-17,21,25H,5-7,11-12,14-15H2,1-4H3,(H,35,41)(H,33,36,37)/t25-/m1/s1
定義日:2020-12-07
最終更新日:2021-05-14
公開日:2021-05-19
識別子（ID）:3-tert-butyl-N-[(1R)-6-{2-[5-methyl-1-(oxan-4-yl)-1H-pyrazol-4-yl]-3H-imidazo[4,5-b]pyridin-7-yl}-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4-oxadiazole-5-carboxamide
X9V
X9V
表記:3-tert-butyl-N-[(1S)-6-{2-[3-methyl-1-(oxan-4-yl)-1H-pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl}-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4-oxadiazole-5-carboxamide
組成式:C32 H36 N8 O3
SMILES:C(=O)(NC1CCCc2cc(ccc12)c6ccnc5nc(c4c(nn(C3CCOCC3)c4)C)nc56)c7nc(no7)C(C)(C)C
InChi:InChI=1S/C32H36N8O3/c1-18-24(17-40(38-18)21-11-14-42-15-12-21)27-35-26-23(10-13-33-28(26)36-27)20-8-9-22-19(16-20)6-5-7-25(22)34-29(41)30-37-31(39-43-30)32(2,3)4/h8-10,13,16-17,21,25H,5-7,11-12,14-15H2,1-4H3,(H,34,41)(H,33,35,36)/t25-/m0/s1
定義日:2020-12-07
最終更新日:2021-05-14
公開日:2021-05-19
識別子（ID）:3-tert-butyl-N-[(1S)-6-{2-[3-methyl-1-(oxan-4-yl)-1H-pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl}-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4-oxadiazole-5-carboxamide
X9Y
X9Y
表記:3-tert-butyl-N-[(5R)-2-{2-[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]-3H-imidazo[4,5-b]pyridin-7-yl}-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide
組成式:C32 H38 N8 O2
SMILES:c1(ccc3c(c1)CCCCC3NC(c2nc(no2)C(C)(C)C)=O)c4c5c(ncc4)nc(n5)c6c(C)nn(c6C)C(C)C
InChi:InChI=1S/C32H38N8O2/c1-17(2)40-19(4)25(18(3)38-40)27-35-26-23(14-15-33-28(26)36-27)21-12-13-22-20(16-21)10-8-9-11-24(22)34-29(41)30-37-31(39-42-30)32(5,6)7/h12-17,24H,8-11H2,1-7H3,(H,34,41)(H,33,35,36)/t24-/m1/s1
定義日:2020-12-07
最終更新日:2021-05-14
公開日:2021-05-19
識別子（ID）:3-tert-butyl-N-[(5R)-2-{2-[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]-3H-imidazo[4,5-b]pyridin-7-yl}-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide
YQM
YQM
表記:Eravacycline
組成式:C27 H31 F N4 O8
SMILES:O=C(Nc1cc(F)c2CC3CC4C(N(C)C)C(=O)C(C(N)=O)=C(O)C4(O)C(=O)C3=C(O)c2c1O)CN1CCCC1
InChi:InChI=1S/C27H31FN4O8/c1-31(2)20-13-8-11-7-12-14(28)9-15(30-16(33)10-32-5-3-4-6-32)21(34)18(12)22(35)17(11)24(37)27(13,40)25(38)19(23(20)36)26(29)39/h9,11,13,20,34-35,38,40H,3-8,10H2,1-2H3,(H2,29,39)(H,30,33)/t11-,13-,20-,27-/m0/s1
定義日:2021-03-23
最終更新日:2021-05-14
公開日:2021-05-19
識別子（ID）:(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[2-(pyrrolidin-1-yl)acetamido]-3,4,4a,5,5a,6,12,12a-octahydrotetracene-2-carboxamide
VP7
VP7
表記:4-(2-amino-5,6,7,8-tetrahydropyrimido[4',5':3,4]cyclohepta[1,2-b]indol-11-yl)-2-methylbut-3-yn-2-ol
組成式:C20 H20 N4 O
SMILES:n1cc2c(nc1N)c3c(CCC2)nc4c3cc(C#CC(C)(C)O)cc4
InChi:InChI=1S/C20H20N4O/c1-20(2,25)9-8-12-6-7-15-14(10-12)17-16(23-15)5-3-4-13-11-22-19(21)24-18(13)17/h6-7,10-11,23,25H,3-5H2,1-2H3,(H2,21,22,24)
定義日:2020-08-31
最終更新日:2021-05-14
公開日:2021-05-19
識別子（ID）:4-(2-amino-5,6,7,8-tetrahydropyrimido[4',5':3,4]cyclohepta[1,2-b]indol-11-yl)-2-methylbut-3-yn-2-ol
Q4Z
Q4Z
表記:[(3~{a}~{R},5~{R},6~{S},7~{R},7~{a}~{R})-2-methyl-6,7-bis(oxidanyl)-5,6,7,7~{a}-tetrahydro-3~{a}~{H}-pyrano[3,2-d][1,3]oxazol-1-ium-5-yl]methyl sulfate
組成式:C8 H13 N O8 S
SMILES:CC1=[NH+][CH]2[CH](O)[CH](O)[CH](CO[S]([O-])(=O)=O)O[CH]2O1
InChi:InChI=1S/C8H13NO8S/c1-3-9-5-7(11)6(10)4(17-8(5)16-3)2-15-18(12,13)14/h4-8,10-11H,2H2,1H3,(H,12,13,14)/t4-,5-,6-,7-,8+/m1/s1
定義日:2020-05-12
最終更新日:2021-05-14
公開日:2021-05-19
識別子（ID）:[(3~{a}~{R},5~{R},6~{S},7~{R},7~{a}~{R})-2-methyl-6,7-bis(oxidanyl)-5,6,7,7~{a}-tetrahydro-3~{a}~{H}-pyrano[3,2-d][1,3]oxazol-1-ium-5-yl]methyl sulfate
TTX
TTX
表記:TENTOXIN
組成式:C22 H30 N4 O4
SMILES:O=C1NC(C(=O)N(/C(C(=O)NCC(=O)N(C)C1C)=Cc2ccccc2)C)CC(C)C
InChi:InChI=1S/C22H30N4O4/c1-14(2)11-17-22(30)26(5)18(12-16-9-7-6-8-10-16)21(29)23-13-19(27)25(4)15(3)20(28)24-17/h6-10,12,14-15,17H,11,13H2,1-5H3,(H,23,29)(H,24,28)/b18-12-/t15-,17-/m0/s1
定義日:2002-01-14
最終更新日:2021-05-11
識別子（ID）:(3S,6S,12Z)-1,6,7-trimethyl-3-(2-methylpropyl)-12-(phenylmethylidene)-1,4,7,10-tetraazacyclododecane-2,5,8,11-tetrone
CPH
CPH
表記:(1S)-5-deoxy-1-O-methyl-1-C-[(2R,3S)-3,5,7,10-tetrahydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]-D-xylulose
組成式:C21 H24 O9
SMILES:CC(O)C(O)C(=O)C(OC)C1Cc2cc3cc(O)c(C)c(O)c3c(O)c2C(=O)C1O
InChi:InChI=1S/C21H24O9/c1-7-12(23)6-10-4-9-5-11(21(30-3)20(29)16(25)8(2)22)17(26)19(28)14(9)18(27)13(10)15(7)24/h4,6,8,11,16-17,21-27H,5H2,1-3H3/t8-,11-,16+,17+,21+/m1/s1
別名:None
定義日:1999-07-08
最終更新日:2021-05-11
識別子（ID）:(1S)-5-deoxy-1-O-methyl-1-C-[(2R,3S)-3,5,7,10-tetrahydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]-D-xylulose
Y21
Y21
表記:(3S)-10-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-9-fluoro-3-methyl-5-oxo-2,3-dihydro-5H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid
組成式:C20 H22 F N3 O4
SMILES:c1(cc4c5c(c1N2CCC(C2)C3(CC3)N)OCC(N5C(C(C(=O)O)=C4)=O)C)F
InChi:InChI=1S/C20H22FN3O4/c1-10-9-28-17-15-11(6-13(19(26)27)18(25)24(10)15)7-14(21)16(17)23-5-2-12(8-23)20(22)3-4-20/h6-7,10,12H,2-5,8-9,22H2,1H3,(H,26,27)/t10-,12+/m0/s1
定義日:2021-01-27
最終更新日:2021-05-07
公開日:2021-05-12
識別子（ID）:(3S)-10-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-9-fluoro-3-methyl-5-oxo-2,3-dihydro-5H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid
PN8
PN8
表記:(1~{S},2~{R},3~{R},4~{S},5~{S})-4-[[($l^{5}-azanylidyne-$l^{5}-azanyl)amino]methyl]cyclohexane-1,2,3,5-tetrol
組成式:C7 H14 N3 O4
SMILES:O[CH]1C[CH](O)[CH](CN[N]#N)[CH](O)[CH]1O
InChi:InChI=1S/C7H14N3O4/c8-10-9-2-3-4(11)1-5(12)7(14)6(3)13/h3-7,9,11-14H,1-2H2/t3-,4-,5-,6+,7+/m0/s1
定義日:2020-04-26
最終更新日:2021-05-07
公開日:2021-05-12
識別子（ID）:(1~{S},2~{R},3~{R},4~{S},5~{S})-4-[[(azanylidyne-$l^{4}-azanyl)amino]methyl]cyclohexane-1,2,3,5-tetrol
PO8
PO8
表記:(1~{R},2~{S},3~{S},4~{S},5~{R},6~{R})-5-azanyl-6-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
組成式:C7 H16 N O5
SMILES:[NH3+][CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1CO
InChi:InChI=1S/C7H15NO5/c8-3-2(1-9)4(10)6(12)7(13)5(3)11/h2-7,9-13H,1,8H2/p+1/t2-,3+,4+,5-,6-,7-/m0/s1
定義日:2020-04-26
最終更新日:2021-05-07
公開日:2021-05-12
識別子（ID）:[(1~{R},2~{R},3~{R},4~{S},5~{S},6~{S})-2-(hydroxymethyl)-3,4,5,6-tetrakis(oxidanyl)cyclohexyl]azanium
Q1Q
Q1Q
表記:(6~{R})-2-phenyl-5,6,7,8-tetrahydroquinazolin-6-amine
組成式:C14 H15 N3
SMILES:N[CH]1CCc2nc(ncc2C1)c3ccccc3
InChi:InChI=1S/C14H15N3/c15-12-6-7-13-11(8-12)9-16-14(17-13)10-4-2-1-3-5-10/h1-5,9,12H,6-8,15H2/t12-/m1/s1
定義日:2020-05-05
最終更新日:2021-05-07
公開日:2021-05-12
識別子（ID）:(6~{R})-2-phenyl-5,6,7,8-tetrahydroquinazolin-6-amine
SQH
SQH
表記:2-[3,4-bis(oxidanyl)phenyl]-7,8-bis(oxidanyl)chromen-4-one
組成式:C15 H10 O6
SMILES:Oc1ccc(cc1O)C2=CC(=O)c3ccc(O)c(O)c3O2
InChi:InChI=1S/C15H10O6/c16-9-3-1-7(5-12(9)19)13-6-11(18)8-2-4-10(17)14(20)15(8)21-13/h1-6,16-17,19-20H
別名:3',4',7,8-Tetrahydroxyflavone
定義日:2020-05-15
最終更新日:2021-05-07
公開日:2021-05-12
識別子（ID）:2-[3,4-bis(oxidanyl)phenyl]-7,8-bis(oxidanyl)chromen-4-one

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