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3MS
3MS
表記:N-{3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,2-dihydropyrrolo[1,2-b]pyridazin-3-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7 -yl}methanesulfonamide
組成式:C20 H23 N5 O6 S2
SMILES:O=S(=O)(Nc1ccc2N=C(NS(=O)(=O)c2c1)C4=C(O)c3cccn3N(C4=O)CCC(C)C)C
InChi:InChI=1S/C20H23N5O6S2/c1-12(2)8-10-25-20(27)17(18(26)15-5-4-9-24(15)25)19-21-14-7-6-13(22-32(3,28)29)11-16(14)33(30,31)23-19/h4-7,9,11-12,22,26H,8,10H2,1-3H3,(H,21,23)
別名:N-{3-[4-Hydroxy-1-(3-methyl-butyl)-2-oxo-1,2-dihydro-pyrrolo[1,2-b]pyridazin-3-yl]-1,1-dioxo-1,2-dihydro-1lambda6-benzo [1,2,4]thiadiazin-7-yl}-methanesulfonamide
定義日:2008-04-01
最終更新日:2020-06-17
識別子（ID）:N-{3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,2-dihydropyrrolo[1,2-b]pyridazin-3-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide
3N6
3N6
表記:N-{(1S)-5-amino-1-[(4-pyridin-4-ylpiperazin-1-yl)carbonyl]pentyl}-3,5-dibromo-Nalpha-{[4-(2-oxo-1,4-dihydroquinazolin-3 (2H)-yl)piperidin-1-yl]carbonyl}-D-tyrosinamide
組成式:C38 H47 Br2 N9 O5
SMILES:O=C(N2CCN(c1ccncc1)CC2)C(NC(=O)C(NC(=O)N5CCC(N4C(=O)Nc3c(cccc3)C4)CC5)Cc6cc(Br)c(O)c(Br)c6)CCCCN
InChi:InChI=1S/C38H47Br2N9O5/c39-29-21-25(22-30(40)34(29)50)23-33(45-37(53)48-15-10-28(11-16-48)49-24-26-5-1-2-6-31(26)44-38(49)54)35(51)43-32(7-3-4-12-41)36(52)47-19-17-46(18-20-47)27-8-13-42-14-9-27/h1-2,5-6,8-9,13-14,21-22,28,32-33,50H,3-4,7,10-12,15-20,23-24,41H2,(H,43,51)(H,44,54)(H,45,53)/t32-,33+/m0/s1
別名:Olcegepant
定義日:2010-06-07
最終更新日:2020-06-17
識別子（ID）:N-{(2S)-6-amino-1-oxo-1-[4-(pyridin-4-yl)piperazin-1-yl]hexan-2-yl}-3,5-dibromo-Nalpha-{[4-(2-oxo-1,4-dihydroquinazolin-3(2H)-yl)piperidin-1-yl]carbonyl}-D-tyrosinamide
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
3NU
3NU
表記:4-[3-(1-methylethyl)-1H-pyrazol-4-yl]-N-(1-methylpiperidin-4-yl)pyrimidin-2-amine
組成式:C16 H24 N6
SMILES:n2c(c1cnnc1C(C)C)ccnc2NC3CCN(C)CC3
InChi:InChI=1S/C16H24N6/c1-11(2)15-13(10-18-21-15)14-4-7-17-16(20-14)19-12-5-8-22(3)9-6-12/h4,7,10-12H,5-6,8-9H2,1-3H3,(H,18,21)(H,17,19,20)
別名:4-(3-isopropyl-1H-pyrazol-4-yl)-N-(1-methylpiperidin-4-yl)pyrimidin-2-amine
定義日:2010-07-09
最終更新日:2020-06-17
識別子（ID）:N-(1-methylpiperidin-4-yl)-4-[3-(propan-2-yl)-1H-pyrazol-4-yl]pyrimidin-2-amine
3NV
3NV
表記:4-[5-chloro-3-(1-methylethyl)-1H-pyrazol-4-yl]-N-(5-piperazin-1-ylpyridin-2-yl)pyrimidin-2-amine
組成式:C19 H23 Cl N8
SMILES:Clc4c(c1nc(ncc1)Nc3ncc(N2CCNCC2)cc3)c(nn4)C(C)C
InChi:InChI=1S/C19H23ClN8/c1-12(2)17-16(18(20)27-26-17)14-5-6-22-19(24-14)25-15-4-3-13(11-23-15)28-9-7-21-8-10-28/h3-6,11-12,21H,7-10H2,1-2H3,(H,26,27)(H,22,23,24,25)
別名:4-(5-chloro-3-isopropyl-1H-pyrazol-4-yl)-N-(5-(piperazin-1-yl)pyridin-2-yl)pyrimidin-2-amine
定義日:2010-07-09
最終更新日:2020-06-17
識別子（ID）:4-[5-chloro-3-(propan-2-yl)-1H-pyrazol-4-yl]-N-[5-(piperazin-1-yl)pyridin-2-yl]pyrimidin-2-amine
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
HN8
HN8
表記:Haemanthamine
組成式:C17 H19 N O4
SMILES:CO[CH]1C[CH]2[N]3C[CH](O)[C]2(C=C1)c4cc5OCOc5cc4C3
InChi:InChI=1S/C17H19NO4/c1-20-11-2-3-17-12-6-14-13(21-9-22-14)4-10(12)7-18(8-16(17)19)15(17)5-11/h2-4,6,11,15-16,19H,5,7-9H2,1H3/t11-,15+,16+,17+/m1/s1
別名:Haemanthamin
定義日:2017-08-03
最終更新日:2020-06-17
公開日:2018-02-28
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
3OG
3OG
表記:(1S)-1-[(2R)-6-oxotetrahydro-2H-pyran-2-yl]undecyl acetate
組成式:C18 H32 O4
SMILES:O=C1OC(C(OC(=O)C)CCCCCCCCCC)CCC1
InChi:InChI=1S/C18H32O4/c1-3-4-5-6-7-8-9-10-12-16(21-15(2)19)17-13-11-14-18(20)22-17/h16-17H,3-14H2,1-2H3/t16-,17+/m0/s1
別名:(5R,6S)-6-acetoy-5-hexadecanolide
定義日:2010-08-24
最終更新日:2020-06-17
識別子（ID）:(1S)-1-[(2R)-6-oxotetrahydro-2H-pyran-2-yl]undecyl acetate
3P7
3P7
表記:(2R)-2-[(1R)-1-{[(2R)-2-carboxy-2-(4-hydroxyphenyl)acetyl]amino}-1-methoxy-2-oxoethyl]-5-methylidene-5,6-dihydro-2H-1,3 -oxazine-4-carboxylic acid
組成式:C18 H18 N2 O9
SMILES:O=C(O)C(c1ccc(O)cc1)C(=O)NC(OC)(C=O)C2N=C(C(=C)CO2)C(=O)O
InChi:InChI=1S/C18H18N2O9/c1-9-7-29-17(19-13(9)16(26)27)18(8-21,28-2)20-14(23)12(15(24)25)10-3-5-11(22)6-4-10/h3-6,8,12,17,22H,1,7H2,2H3,(H,20,23)(H,24,25)(H,26,27)/t12-,17-,18+/m1/s1
別名:MOXALACTAM DERIVATIVE (open form)
定義日:2014-10-01
最終更新日:2020-06-17
公開日:2014-10-15
識別子（ID）:(2R)-2-[(1R)-1-{[(2R)-2-carboxy-2-(4-hydroxyphenyl)acetyl]amino}-1-methoxy-2-oxoethyl]-5-methylidene-5,6-dihydro-2H-1,3-oxazine-4-carboxylic acid
3P8
3P8
表記:methylammonium ion
組成式:C H6 N
SMILES:[NH3+]C
InChi:InChI=1S/CH5N/c1-2/h2H2,1H3/p+1
別名:methanaminium
定義日:2014-10-02
最終更新日:2020-06-17
公開日:2015-07-01
識別子（ID）:methanaminium
3P9
3P9
表記:(2S)-2-{[(2S)-2-{[(2R)-2-hydroxypropyl]oxy}propyl]oxy}propan-1-ol
組成式:C9 H20 O4
SMILES:O(C(CO)C)CC(OCC(O)C)C
InChi:InChI=1S/C9H20O4/c1-7(11)5-12-9(3)6-13-8(2)4-10/h7-11H,4-6H2,1-3H3/t7-,8+,9+/m1/s1
別名:Polypropyleneglycol
定義日:2014-10-01
最終更新日:2020-06-17
公開日:2015-07-07
識別子（ID）:(2S)-2-{[(2S)-2-{[(2R)-2-hydroxypropyl]oxy}propyl]oxy}propan-1-ol
3PD
3PD
表記:2-AMINO-9-(2-DEOXY-3-O-PHOSPHONOPENTOFURANOSYL)-1,9-DIHYDRO-6H-PURIN-6-ONE
組成式:C10 H14 N5 O7 P
SMILES:O=C1c2ncn(c2N=C(N)N1)C3OC(C(OP(=O)(O)O)C3)CO
InChi:InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(5(2-16)21-6)22-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1
別名:2'-DEOXYGUANOSINE-3'-MONOPHOSPHATE
定義日:2006-04-14
最終更新日:2020-06-17
識別子（ID）:2'-deoxy-3'-guanylic acid
3PH
3PH
表記:1,2-DIACYL-GLYCEROL-3-SN-PHOSPHATE
組成式:C39 H77 O8 P
SMILES:O=P(O)(OCC(OC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC)O
InChi:InChI=1S/C39H77O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37H,3-36H2,1-2H3,(H2,42,43,44)/t37-/m1/s1
別名:PHOSPHATIDIC ACID
定義日:2003-07-09
最終更新日:2020-06-17
識別子（ID）:(2R)-3-(phosphonooxy)propane-1,2-diyl dioctadecanoate
3PP
3PP
表記:3-PHOSPHONOPROPANOIC ACID
組成式:C3 H7 O5 P
SMILES:O=C(O)CCP(=O)(O)O
InChi:InChI=1S/C3H7O5P/c4-3(5)1-2-9(6,7)8/h1-2H2,(H,4,5)(H2,6,7,8)
別名:2-CARBOXYETHYLPHOSPHONIC ACID
定義日:2000-12-14
最終更新日:2020-06-17
識別子（ID）:3-phosphonopropanoic acid
HP8
HP8
表記:5'-O-{[(2,3-dihydroxyphenyl)carbonyl]sulfamoyl}adenosine
組成式:C17 H18 N6 O9 S
SMILES:O=C(c1cccc(O)c1O)NS(=O)(=O)OCC4OC(n3cnc2c(ncnc23)N)C(O)C4O
InChi:InChI=1S/C17H18N6O9S/c18-14-10-15(20-5-19-14)23(6-21-10)17-13(27)12(26)9(32-17)4-31-33(29,30)22-16(28)7-2-1-3-8(24)11(7)25/h1-3,5-6,9,12-13,17,24-27H,4H2,(H,22,28)(H2,18,19,20)/t9-,12-,13-,17-/m1/s1
別名:5'-O-[N-(2,3-dihydroxybenzoyl)sulfamoyl] adenosine
定義日:2010-08-03
最終更新日:2020-06-17
識別子（ID）:5'-O-[(2,3-dihydroxybenzoyl)sulfamoyl]adenosine
3QB
3QB
表記:LINCOMYCIN
組成式:C18 H34 N2 O6 S
SMILES:O=C(NC(C1OC(SC)C(O)C(O)C1O)C(O)C)C2N(C)CC(CCC)C2
InChi:InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)/t9-,10-,11+,12-,13+,14-,15-,16-,18-/m1/s1
別名:methyl (5R)-5-[(1R,2R)-2-hydroxy-1-{[(4R)-1-methyl-4-propyl-L-prolyl]amino}propyl]-1-thio-beta-L-arabinopyranoside
定義日:2014-10-07
最終更新日:2020-06-17
公開日:2014-11-05
識別子（ID）:methyl (5R)-5-[(1R,2R)-2-hydroxy-1-{[(4R)-1-methyl-4-propyl-L-prolyl]amino}propyl]-1-thio-beta-L-arabinopyranoside
HPD
HPD
表記:1-HYDROXY-PENTANE-3,4-DIOL-5-PHOSPHATE
組成式:C5 H13 O7 P
SMILES:O=P(O)(O)OCC(O)C(O)CCO
InChi:InChI=1S/C5H13O7P/c6-2-1-4(7)5(8)3-12-13(9,10)11/h4-8H,1-3H2,(H2,9,10,11)/t4-,5+/m0/s1
別名:OPEN FORM OF 2'-DEOXY-RIBOFURANOSE-5'-PHOSPHATE
定義日:2001-06-20
最終更新日:2020-06-17
識別子（ID）:2-deoxy-5-O-phosphono-D-erythro-pentitol
HPV
HPV
表記:2-oxo-3-(phosphonooxy)propanoic acid
組成式:C3 H5 O7 P
SMILES:O=P(O)(O)OCC(=O)C(=O)O
InChi:InChI=1S/C3H5O7P/c4-2(3(5)6)1-10-11(7,8)9/h1H2,(H,5,6)(H2,7,8,9)
別名:Hydroxypyruvic acid phosphate
定義日:2008-06-09
最終更新日:2020-06-17
識別子（ID）:2-oxo-3-(phosphonooxy)propanoic acid
3RD
3RD
表記:4-[(E)-{4-formyl-5-hydroxy-6-methyl-3-[(phosphonooxy)methyl]pyridin-2-yl}diazenyl]benzoic acid
組成式:C15 H14 N3 O8 P
SMILES:O=C(O)c2ccc(/N=N/c1nc(c(O)c(c1COP(=O)(O)O)C=O)C)cc2
InChi:InChI=1S/C15H14N3O8P/c1-8-13(20)11(6-19)12(7-26-27(23,24)25)14(16-8)18-17-10-4-2-9(3-5-10)15(21)22/h2-6,20H,7H2,1H3,(H,21,22)(H2,23,24,25)/b18-17+
別名:FOBISIN101
定義日:2011-05-21
最終更新日:2020-06-17
識別子（ID）:4-[(E)-{4-formyl-5-hydroxy-6-methyl-3-[(phosphonooxy)methyl]pyridin-2-yl}diazenyl]benzoic acid
HQL
HQL
表記:4-(BENZHYDRYLOXY)-1-[3-(1H-TETRAAZOL-5-YL)PROPYL]PIPERIDINE
組成式:C22 H27 N5 O
SMILES:O(C2CCN(CCCc1nnnn1)CC2)C(c3ccccc3)c4ccccc4
InChi:InChI=1S/C22H27N5O/c1-3-8-18(9-4-1)22(19-10-5-2-6-11-19)28-20-13-16-27(17-14-20)15-7-12-21-23-25-26-24-21/h1-6,8-11,20,22H,7,12-17H2,(H,23,24,25,26)
別名:HQL-79
定義日:2005-06-15
最終更新日:2020-06-17
識別子（ID）:4-(diphenylmethoxy)-1-[3-(1H-tetrazol-5-yl)propyl]piperidine
3S5
3S5
表記:Taurocyamine
組成式:C3 H9 N3 O3 S
SMILES:O=S(=O)(O)CCNC(=[N@H])N
InChi:InChI=1S/C3H9N3O3S/c4-3(5)6-1-2-10(7,8)9/h1-2H2,(H4,4,5,6)(H,7,8,9)
別名:2-carbamimidamidoethanesulfonic acid
定義日:2014-10-16
最終更新日:2020-06-17
公開日:2015-04-15
識別子（ID）:2-carbamimidamidoethanesulfonic acid
3SL
3SL
表記:(2R)-3-SULFOLACTIC ACID
組成式:C3 H6 O6 S
SMILES:O=C(O)C(O)CS(=O)(=O)O
InChi:InChI=1S/C3H6O6S/c4-2(3(5)6)1-10(7,8)9/h2,4H,1H2,(H,5,6)(H,7,8,9)/t2-/m0/s1
別名:(R)-2-HYDROXY-3-SULFOPROPANOIC ACID
定義日:2005-01-31
最終更新日:2020-06-17
識別子（ID）:(2R)-2-hydroxy-3-sulfopropanoic acid

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