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KQD
KQD
表記:(3S,4S,3'S,4'S)-1,1'-(1,4-phenylenedicarbonyl)bis{N~3~,N~4~-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxami de}
組成式:C56 H56 N6 O6
SMILES:C(=O)(c1ccc(cc1)C(N6CC(C(=O)NC2CC2c3ccccc3)C(C(=O)NC4CC4c5ccccc5)C6)=O)N9CC(C(=O)NC7CC7c8ccccc8)C(C9)C(=O)NC%10CC%10c%11ccccc%11
InChi:InChI=1S/C56H56N6O6/c63-51(57-47-25-39(47)33-13-5-1-6-14-33)43-29-61(30-44(43)52(64)58-48-26-40(48)34-15-7-2-8-16-34)55(67)37-21-23-38(24-22-37)56(68)62-31-45(53(65)59-49-27-41(49)35-17-9-3-10-18-35)46(32-62)54(66)60-50-28-42(50)36-19-11-4-12-20-36/h1-24,39-50H,25-32H2,(H,57,63)(H,58,64)(H,59,65)(H,60,66)/t39-,40-,41-,42-,43-,44-,45-,46-,47+,48+,49+,50+/m1/s1
別名:Diprovocim
定義日:2019-01-03
最終更新日:2020-06-17
公開日:2019-04-17
識別子（ID）:(3S,4S,3'S,4'S)-1,1'-(1,4-phenylenedicarbonyl)bis{N~3~,N~4~-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide}
HHG
HHG
表記:(2R)-2-HYDROXY-3-(PHOSPHONOOXY)PROPYL HEXANOATE
組成式:C9 H19 O7 P
SMILES:O=P(O)(O)OCC(O)COC(=O)CCCCC
InChi:InChI=1S/C9H19O7P/c1-2-3-4-5-9(11)15-6-8(10)7-16-17(12,13)14/h8,10H,2-7H2,1H3,(H2,12,13,14)/t8-/m0/s1
別名:1-MONOHEXANOYL-2-HYDROXY-SN-GLYCERO-3-PHOSPHATE
定義日:2005-01-05
最終更新日:2020-06-17
識別子（ID）:(2S)-2-hydroxy-3-(phosphonooxy)propyl hexanoate
KR2
KR2
表記:(2R)-4-(2-BENZOYL-1,2-DIAZEPAN-1-YL)-4-OXO-1-(2,4,5-TRIFLUOROPHENYL)BUTAN-2-AMINE
組成式:C22 H24 F3 N3 O2
SMILES:O=C(N2N(C(=O)c1ccccc1)CCCCC2)CC(N)Cc3cc(F)c(F)cc3F
InChi:InChI=1S/C22H24F3N3O2/c23-18-14-20(25)19(24)12-16(18)11-17(26)13-21(29)27-9-5-2-6-10-28(27)22(30)15-7-3-1-4-8-15/h1,3-4,7-8,12,14,17H,2,5-6,9-11,13,26H2/t17-/m1/s1
別名:(R)-3-AMINO-1-(2-BENZOYL-1,2-DIAZEPAN-1-YL)-4-(2,4,5-TRIFLUOROPHENYL)BUTAN-1-ONE
定義日:2007-01-24
最終更新日:2020-06-17
識別子（ID）:(2R)-4-oxo-4-[2-(phenylcarbonyl)-1,2-diazepan-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine
HI6
HI6
表記:4-(AMINOCARBONYL)-1-[({2-[(E)-(HYDROXYIMINO)METHYL]PYRIDINIUM-1-YL}METHOXY)METHYL]PYRIDINIUM
組成式:C14 H16 N4 O3
SMILES:O=C(N)c1cc[n+](cc1)COC[n+]2ccccc2C=NO
InChi:InChI=1S/C14H14N4O3/c15-14(19)12-4-7-17(8-5-12)10-21-11-18-6-2-1-3-13(18)9-16-20/h1-9H,10-11H2,(H-,15,19)/p+2
別名:1-(2-HYDROXY-IMINOMETHYLPYRIDINIUM)-1-(4-CARBOXYAMINO)-PYRIDINIUM DIMETHYLETHER
定義日:2006-05-15
最終更新日:2020-06-17
識別子（ID）:4-carbamoyl-1-[({2-[(E)-(hydroxyimino)methyl]pyridinium-1-yl}methoxy)methyl]pyridinium
KRS
KRS
表記:cladosporin
組成式:C16 H20 O5
SMILES:O=C3OC(CC1OC(CCC1)C)Cc2cc(O)cc(O)c23
InChi:InChI=1S/C16H20O5/c1-9-3-2-4-12(20-9)8-13-6-10-5-11(17)7-14(18)15(10)16(19)21-13/h5,7,9,12-13,17-18H,2-4,6,8H2,1H3/t9-,12+,13+/m0/s1
別名:(3R)-3-[[(2R,6S)-6-methyloxan-2-yl]methyl]-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one
定義日:2014-02-08
最終更新日:2020-06-17
公開日:2014-07-16
識別子（ID）:(3R)-6,8-dihydroxy-3-{[(2R,6S)-6-methyltetrahydro-2H-pyran-2-yl]methyl}-3,4-dihydro-1H-isochromen-1-one
HIU
HIU
表記:(2R)-3-HYDROXY-2-METHYLPROPANOIC ACID
組成式:C4 H8 O3
SMILES:O=C(O)C(C)CO
InChi:InChI=1S/C4H8O3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1
別名:3-HYDROXYISOBUTYRATE
定義日:2005-03-29
最終更新日:2020-06-17
識別子（ID）:(2R)-3-hydroxy-2-methylpropanoic acid
KSG
KSG
表記:(1S,2R,3S,4R,5S,6S)-2,3,4,5,6-PENTAHYDROXYCYCLOHEXYL 2-AMINO-4-{[CARBOXY(IMINO)METHYL]AMINO}-2,3,4,6-TETRADEOXY-ALPHA-D-ARABINO-HEXOPYRANOSIDE
組成式:C14 H25 N3 O9
SMILES:O=C(O)C(=[N@H])NC2C(OC(OC1C(O)C(O)C(O)C(O)C1O)C(N)C2)C
InChi:InChI=1S/C14H25N3O9/c1-3-5(17-12(16)13(23)24)2-4(15)14(25-3)26-11-9(21)7(19)6(18)8(20)10(11)22/h3-11,14,18-22H,2,15H2,1H3,(H2,16,17)(H,23,24)/t3-,4+,5+,6-,7+,8+,9-,10+,11+,14-/m1/s1
別名:KASUGAMYCIN
定義日:2006-08-02
最終更新日:2020-06-17
識別子（ID）:(1S,2R,3S,4R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl 2-amino-4-{[(Z)-carboxy(imino)methyl]amino}-2,3,4,6-tetradeoxy-alpha-D-arabino-hexopyranoside
HJ7
HJ7
表記:(2Z)-4-oxobut-2-ene-1,2,4-tricarboxylic acid
組成式:C7 H6 O7
SMILES:C(C=C(CC(O)=O)C(O)=O)(=O)C(O)=O
InChi:InChI=1S/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,9,10)(H,11,12)(H,13,14)/b3-1-
別名:(3Z)-2-keto-4-carboxy-3-hexenedioate
定義日:2018-07-03
最終更新日:2020-06-17
公開日:2018-09-26
識別子（ID）:(2Z)-4-oxobut-2-ene-1,2,4-tricarboxylic acid
HJX
HJX
表記:2-hydroxy-6-(tetradecyloxy)benzoic acid
組成式:C21 H34 O4
SMILES:O=C(O)c1c(O)cccc1OCCCCCCCCCCCCCC
InChi:InChI=1S/C21H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-25-19-16-14-15-18(22)20(19)21(23)24/h14-16,22H,2-13,17H2,1H3,(H,23,24)
別名:BPH-981
定義日:2011-06-17
最終更新日:2020-06-17
公開日:2019-02-27
識別子（ID）:2-hydroxy-6-(tetradecyloxy)benzoic acid
HKG
HKG
表記:1-{4-[5-({3-[(2-methylpyridin-3-yl)oxy]-5-[(pyridin-2-yl)sulfanyl]pyridin-2-yl}amino)-1,2,4-thiadiazol-3-yl]piperidin-1 -yl}ethan-1-one
組成式:C25 H25 N7 O2 S2
SMILES:c4(nc(Nc1ncc(cc1Oc2c(nccc2)C)Sc3ccccn3)sn4)C5CCN(CC5)C(C)=O
InChi:InChI=1S/C25H25N7O2S2/c1-16-20(6-5-11-26-16)34-21-14-19(35-22-7-3-4-10-27-22)15-28-24(21)30-25-29-23(31-36-25)18-8-12-32(13-9-18)17(2)33/h3-7,10-11,14-15,18H,8-9,12-13H2,1-2H3,(H,28,29,30,31)
別名:AR453588
定義日:2018-07-09
最終更新日:2020-06-17
公開日:2019-07-10
識別子（ID）:1-{4-[5-({3-[(2-methylpyridin-3-yl)oxy]-5-[(pyridin-2-yl)sulfanyl]pyridin-2-yl}amino)-1,2,4-thiadiazol-3-yl]piperidin-1-yl}ethan-1-one
KTP
KTP
表記:(2-NAPHTHALEN-2-YL-1-NAPHTHALEN-1-YL-2-OXO-ETHYL)-PHOSPHONIC ACID
組成式:C22 H17 O4 P
SMILES:O=C(c2cc1ccccc1cc2)C(c4cccc3ccccc34)P(=O)(O)O
InChi:InChI=1S/C22H17O4P/c23-21(18-13-12-15-6-1-2-8-17(15)14-18)22(27(24,25)26)20-11-5-9-16-7-3-4-10-19(16)20/h1-14,22H,(H2,24,25,26)/t22-/m1/s1
別名:BIS-NAPTHYL BETA-KETOPHOSPHONIC ACID
定義日:2002-02-14
最終更新日:2020-06-17
識別子（ID）:[(1R)-1-naphthalen-1-yl-2-naphthalen-2-yl-2-oxoethyl]phosphonic acid
KTR
KTR
表記:(1R)-5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
組成式:C15 H13 N O3
SMILES:O=C(O)C3c2ccc(C(=O)c1ccccc1)n2CC3
InChi:InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)/t11-/m1/s1
別名:Ketorolac
定義日:2012-08-30
最終更新日:2020-06-17
公開日:2012-09-14
識別子（ID）:(1R)-5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
KU2
KU2
表記:2-[(2S)-1-{[(2-chlorophenyl)sulfanyl]acetyl}pyrrolidin-2-yl]-5-hydroxy-6-oxo-N-(2-phenoxyethyl)-1,6-dihydropyrimidine-4 -carboxamide
組成式:C25 H25 Cl N4 O5 S
SMILES:C(CSc1c(cccc1)Cl)(N4C(C=3NC(C(=C(C(=O)NCCOc2ccccc2)N=3)O)=O)CCC4)=O
InChi:InChI=1S/C25H25ClN4O5S/c26-17-9-4-5-11-19(17)36-15-20(31)30-13-6-10-18(30)23-28-21(22(32)25(34)29-23)24(33)27-12-14-35-16-7-2-1-3-8-16/h1-5,7-9,11,18,32H,6,10,12-15H2,(H,27,33)(H,28,29,34)/t18-/m0/s1
別名:SRI-30023
定義日:2017-06-27
最終更新日:2020-06-17
公開日:2017-12-27
識別子（ID）:2-[(2S)-1-{[(2-chlorophenyl)sulfanyl]acetyl}pyrrolidin-2-yl]-5-hydroxy-6-oxo-N-(2-phenoxyethyl)-1,6-dihydropyrimidine-4-carboxamide
KU3
KU3
表記:(5-fluoroisoindolin-2-yl)(4-hydroxy-5-isopropylbenzo[d]isoxazol-7-yl)methanone
組成式:C19 H17 F N2 O3
SMILES:CC(C)c3cc(C(N1Cc2c(C1)ccc(c2)F)=O)c(O)c4c3onc4
InChi:InChI=1S/C19H17FN2O3/c1-10(2)14-6-15(17(23)16-7-21-25-18(14)16)19(24)22-8-11-3-4-13(20)5-12(11)9-22/h3-7,10,23H,8-9H2,1-2H3
別名:(5-fluoro-1,3-dihydro-2H-isoindol-2-yl)[4-hydroxy-7-(propan-2-yl)-1,2-benzoxazol-5-yl]methanone
定義日:2017-01-10
最終更新日:2020-06-17
公開日:2018-01-10
識別子（ID）:(5-fluoro-1,3-dihydro-2H-isoindol-2-yl)[4-hydroxy-7-(propan-2-yl)-1,2-benzoxazol-5-yl]methanone
HKT
HKT
表記:1-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonyl-pyrrol-3-yl]-~{N}-methyl-methanamine
組成式:C17 H16 F N3 O2 S
SMILES:CNCc1cn(c(c1)c2ccccc2F)[S](=O)(=O)c3cccnc3
InChi:InChI=1S/C17H16FN3O2S/c1-19-10-13-9-17(15-6-2-3-7-16(15)18)21(12-13)24(22,23)14-5-4-8-20-11-14/h2-9,11-12,19H,10H2,1H3
別名:Vonoprazan
定義日:2017-10-20
最終更新日:2020-06-17
公開日:2018-04-11
識別子（ID）:1-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonyl-pyrrol-3-yl]-~{N}-methyl-methanamine
HL4
HL4
表記:N-[(3S)-2-oxotetrahydrofuran-3-yl]butanamide
組成式:C8 H13 N O3
SMILES:O=C1OCCC1NC(=O)CCC
InChi:InChI=1S/C8H13NO3/c1-2-3-7(10)9-6-4-5-12-8(6)11/h6H,2-5H2,1H3,(H,9,10)/t6-/m0/s1
別名:N-butyryl-L-homoserine lactone
定義日:2010-09-06
最終更新日:2020-06-17
識別子（ID）:N-[(3S)-2-oxotetrahydrofuran-3-yl]butanamide
HL6
HL6
表記:N-[(3S)-2-oxotetrahydrofuran-3-yl]hexanamide
組成式:C10 H17 N O3
SMILES:O=C1OCCC1NC(=O)CCCCC
InChi:InChI=1S/C10H17NO3/c1-2-3-4-5-9(12)11-8-6-7-14-10(8)13/h8H,2-7H2,1H3,(H,11,12)/t8-/m0/s1
別名:N-hexanoyl-L-homoserine lactone
定義日:2011-02-15
最終更新日:2020-06-17
識別子（ID）:N-[(3S)-2-oxotetrahydrofuran-3-yl]hexanamide
KV4
KV4
表記:5'-S-(4-{[(4'-chloro[1,1'-biphenyl]-4-yl)methyl]amino}butyl)-5'-thioadenosine
組成式:C27 H31 Cl N6 O3 S
SMILES:C1(OC(C(C1O)O)n3c2ncnc(c2nc3)N)CSCCCCNCc4ccc(cc4)c5ccc(cc5)Cl
InChi:InChI=1S/C27H31ClN6O3S/c28-20-9-7-19(8-10-20)18-5-3-17(4-6-18)13-30-11-1-2-12-38-14-21-23(35)24(36)27(37-21)34-16-33-22-25(29)31-15-32-26(22)34/h3-10,15-16,21,23-24,27,30,35-36H,1-2,11-14H2,(H2,29,31,32)/t21-,23-,24-,27-/m1/s1
別名:SGC8158
定義日:2019-01-18
最終更新日:2020-06-17
公開日:2019-01-30
識別子（ID）:5'-S-(4-{[(4'-chloro[1,1'-biphenyl]-4-yl)methyl]amino}butyl)-5'-thioadenosine
HMO
HMO
表記:4'-HYDROXY-7-METHOXYISOFLAVONE
組成式:C16 H12 O4
SMILES:O=C1c3c(OC=C1c2ccc(O)cc2)cc(OC)cc3
InChi:InChI=1S/C16H12O4/c1-19-12-6-7-13-15(8-12)20-9-14(16(13)18)10-2-4-11(17)5-3-10/h2-9,17H,1H3
別名:ISOFORMONONETIN
定義日:2000-10-10
最終更新日:2020-06-17
識別子（ID）:3-(4-hydroxyphenyl)-7-methoxy-4H-chromen-4-one
HMX
HMX
表記:3-azanyl-5-(azepan-1-yl)-N-[bis(azanyl)methylidene]-6-chloranyl-pyrazine-2-carboxamide
組成式:C12 H18 Cl N7 O
SMILES:NC(N)=NC(=O)c1nc(Cl)c(nc1N)N2CCCCCC2
InChi:InChI=1S/C12H18ClN7O/c13-8-10(20-5-3-1-2-4-6-20)18-9(14)7(17-8)11(21)19-12(15)16/h1-6H2,(H2,14,18)(H4,15,16,19,21)
別名:HMA
定義日:2018-02-15
最終更新日:2020-06-17
公開日:2018-12-19
識別子（ID）:3-azanyl-5-(azepan-1-yl)-~{N}-[bis(azanyl)methylidene]-6-chloranyl-pyrazine-2-carboxamide
HN5
HN5
表記:(1S,2R,5S,8R,8aR)-5-[2-(4-tert-butylphenyl)ethyl]octahydroindolizine-1,2,8-triol
組成式:C20 H31 N O3
SMILES:OC1CCC(N2C1C(O)C(O)C2)CCc3ccc(cc3)C(C)(C)C
InChi:InChI=1S/C20H31NO3/c1-20(2,3)14-7-4-13(5-8-14)6-9-15-10-11-16(22)18-19(24)17(23)12-21(15)18/h4-5,7-8,15-19,22-24H,6,9-12H2,1-3H3/t15-,16+,17+,18+,19+/m0/s1
別名:(1S,2R,5S,8R,8aR)-5-[2'-(4-tert-butylphenyl)ethyl]-1,2,8-trihydroxy-indolizidine
定義日:2008-09-25
最終更新日:2020-06-17
識別子（ID）:(1S,2R,5S,8R,8aR)-5-[2-(4-tert-butylphenyl)ethyl]octahydroindolizine-1,2,8-triol
HN7
HN7
表記:1-(4-tert-butylphenyl)-2-[(1S,2R,5S,8R,8aR)-1,2,8-trihydroxyoctahydroindolizin-5-yl]ethanone
組成式:C20 H29 N O4
SMILES:O=C(c1ccc(cc1)C(C)(C)C)CC2N3C(C(O)CC2)C(O)C(O)C3
InChi:InChI=1S/C20H29NO4/c1-20(2,3)13-6-4-12(5-7-13)16(23)10-14-8-9-15(22)18-19(25)17(24)11-21(14)18/h4-7,14-15,17-19,22,24-25H,8-11H2,1-3H3/t14-,15+,17+,18+,19+/m0/s1
別名:(1S,2R,5S,8R,8aR)-5-[2'-oxo-2'-(4-tert-butylphenyl)ethyl]-1,2,8-trihydroxy-indolizidine
定義日:2008-09-25
最終更新日:2020-06-17
識別子（ID）:1-(4-tert-butylphenyl)-2-[(1S,2R,5S,8R,8aR)-1,2,8-trihydroxyoctahydroindolizin-5-yl]ethanone
HNG
HNG
表記:2-amino-5-(aminomethyl)-1,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one
組成式:C7 H9 N5 O
SMILES:N2=C(Nc1ncc(c1C2=O)CN)N
InChi:InChI=1S/C7H9N5O/c8-1-3-2-10-5-4(3)6(13)12-7(9)11-5/h2H,1,8H2,(H4,9,10,11,12,13)
別名:PreQ1
定義日:2018-07-12
最終更新日:2020-06-17
公開日:2019-04-10
識別子（ID）:2-amino-5-(aminomethyl)-1,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one
HNH
HNH
表記:5-(1-methyl-4,5-dihydro-1H-pyrrol-2-yl)pyridin-2-ol
組成式:C10 H12 N2 O
SMILES:n2cc(C1=CCCN1C)ccc2O
InChi:InChI=1S/C10H12N2O/c1-12-6-2-3-9(12)8-4-5-10(13)11-7-8/h3-5,7H,2,6H2,1H3,(H,11,13)
別名:6-hydroxy-N-Methyl-myosmine
定義日:2010-06-29
最終更新日:2020-06-17
識別子（ID）:5-(1-methyl-4,5-dihydro-1H-pyrrol-2-yl)pyridin-2-ol
HNQ
HNQ
表記:5-nitroquinolin-8-ol
組成式:C9 H6 N2 O3
SMILES:[O-][N+](=O)c1ccc(O)c2ncccc12
InChi:InChI=1S/C9H6N2O3/c12-8-4-3-7(11(13)14)6-2-1-5-10-9(6)8/h1-5,12H
別名:NITROXOLINE
定義日:2010-05-26
最終更新日:2020-06-17
識別子（ID）:5-nitroquinolin-8-ol

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