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4O7
4O7
表記:(5S,6R,7R,9R,13cR,14R,16aS)-6-methoxy-5-methyl-7-(methylamino)-6,7,8,9,14,15,16,16a-octahydro-5H,13cH-5,9-epoxy-4b,9a,1 5-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacen-14-ol
組成式:C28 H30 N4 O3
SMILES:O1C2n6c4c3n(C1(C(C(C2)NC)OC)C)c8c(c3C7C(c4c5ccccc56)C(NC7)O)cccc8
InChi:InChI=1S/C28H30N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,16-17,20,23,26-27,29-30,33H,12-13H2,1-3H3/t16-,17-,20-,23-,26-,27-,28+/m1/s1
別名:staurosporine
定義日:2015-04-27
最終更新日:2020-06-17
公開日:2016-03-09
識別子（ID）:(5S,6R,7R,9R,13cR,14R,16aS)-6-methoxy-5-methyl-7-(methylamino)-6,7,8,9,14,15,16,16a-octahydro-5H,13cH-5,9-epoxy-4b,9a,15-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacen-14-ol
4OP
4OP
表記:(2S,4S)-2-carboxy-4-hydroxy-1,1-dimethylpyrrolidinium
組成式:C7 H14 N O3
SMILES:O=C(O)C1[N+](C)(C)CC(O)C1
InChi:InChI=1S/C7H13NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/p+1/t5-,6-/m1/s1
別名:CIS-4OH-D-PROLINE BETAINE
定義日:2013-01-30
最終更新日:2020-06-17
公開日:2013-02-08
識別子（ID）:(2R,4R)-2-carboxy-4-hydroxy-1,1-dimethylpyrrolidinium
M27
M27
表記:bis(mu2-oxo)-octaoxo-dimolybdenum (VI)
組成式:Mo2 O10
SMILES:[O-][Mo]1([O-])([O-])([O-])O[Mo]([O-])([O-])([O-])([O-])O1
InChi:InChI=1S/2Mo.10O/q
別名:dimolybdate [Mo(VI)2O10]8-
定義日:2013-06-04
最終更新日:2020-06-17
識別子（ID）:2,2,2,2,4,4,4,4-octakis(oxidanidyl)-1,3-dioxa-2$l^{6},4$l^{6}-dimolybdacyclobutane
M28
M28
表記:3-[4-(AMINOSULFONYL)PHENYL]PROPANOIC ACID
組成式:C9 H11 N O4 S
SMILES:O=S(=O)(c1ccc(cc1)CCC(=O)O)N
InChi:InChI=1S/C9H11NO4S/c10-15(13,14)8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,3,6H2,(H,11,12)(H2,10,13,14)
別名:P-CARBOXYETHYLBENZENESULFONAMIDE
定義日:2006-10-27
最終更新日:2020-06-17
識別子（ID）:3-(4-sulfamoylphenyl)propanoic acid
4P4
4P4
表記:8-amino-N-[1-(cyclopropylcarbonyl)azetidin-3-yl]-2-(3-fluorophenyl)-1,7-naphthyridine-5-carboxamide
組成式:C22 H20 F N5 O2
SMILES:c1c(F)cccc1c5nc2c(c(cnc2N)C(NC4CN(C(=O)C3CC3)C4)=O)cc5
InChi:InChI=1S/C22H20FN5O2/c23-14-3-1-2-13(8-14)18-7-6-16-17(9-25-20(24)19(16)27-18)21(29)26-15-10-28(11-15)22(30)12-4-5-12/h1-3,6-9,12,15H,4-5,10-11H2,(H2,24,25)(H,26,29)
別名:GNE-495
定義日:2015-04-30
最終更新日:2020-06-17
公開日:2015-09-02
識別子（ID）:8-amino-N-[1-(cyclopropylcarbonyl)azetidin-3-yl]-2-(3-fluorophenyl)-1,7-naphthyridine-5-carboxamide
4P6
4P6
表記:(3E)-3-(thiophen-2-ylmethylidene)-3,4,5,6-tetrahydro-2,3'-bipyridine
組成式:C15 H14 N2 S
SMILES:c1cncc(c1)C=2/C(CCCN=2)=C/c3cccs3
InChi:InChI=1S/C15H14N2S/c1-5-13(11-16-7-1)15-12(4-2-8-17-15)10-14-6-3-9-18-14/h1,3,5-7,9-11H,2,4,8H2/b12-10+
別名:2-thiophenylmethylene anabaseine
定義日:2015-04-30
最終更新日:2020-06-17
公開日:2015-05-13
識別子（ID）:(3E)-3-(thiophen-2-ylmethylidene)-3,4,5,6-tetrahydro-2,3'-bipyridine
4P7
4P7
表記:(3E)-3-(1H-pyrrol-3-ylmethylidene)-3,4,5,6-tetrahydro-2,3'-bipyridine
組成式:C15 H15 N3
SMILES:c1cc(cnc1)C=3C(=Cc2ccnc2)CCCN=3
InChi:InChI=1S/C15H15N3/c1-4-14(11-16-6-1)15-13(3-2-7-18-15)9-12-5-8-17-10-12/h1,4-6,8-11,17H,2-3,7H2/b13-9+
別名:3-pyrrolylmethylene anabaseine
定義日:2015-04-30
最終更新日:2020-06-17
公開日:2015-05-13
識別子（ID）:(3E)-3-(1H-pyrrol-3-ylmethylidene)-3,4,5,6-tetrahydro-2,3'-bipyridine
M30
M30
表記:N-cyclohexylglycine
組成式:C8 H15 N O2
SMILES:O=C(O)CNC1CCCCC1
InChi:InChI=1S/C8H15NO2/c10-8(11)6-9-7-4-2-1-3-5-7/h7,9H,1-6H2,(H,10,11)
別名:(2S)-1-[cyclohexylamino)acetyl-N-{4-[amino(imino)methyl]benzyl}pyrrolidine-2-carboxamide
定義日:2011-02-17
最終更新日:2020-06-17
識別子（ID）:N-cyclohexylglycine
4PL
4PL
表記:7-hydroxy-6-methylfuro[3,4-c]pyridin-1(3H)-one
組成式:C8 H7 N O3
SMILES:O=C1OCc2c1c(O)c(nc2)C
InChi:InChI=1S/C8H7NO3/c1-4-7(10)6-5(2-9-4)3-12-8(6)11/h2,10H,3H2,1H3
別名:4-Pyridoxolactone
定義日:2011-05-18
最終更新日:2020-06-17
識別子（ID）:7-hydroxy-6-methylfuro[3,4-c]pyridin-1(3H)-one
4PO
4PO
表記:alpha-(4-pyridyl-1-oxide)-N-tert-butylnitrone
組成式:C10 H14 N2 O2
SMILES:CC(C)(C)[N+]([O-])=Cc1cc[n+]([O-])cc1
InChi:InChI=1S/C10H14N2O2/c1-10(2,3)12(14)8-9-4-6-11(13)7-5-9/h4-8H,1-3H3/b12-8-
別名:4-POBN
定義日:2010-01-21
最終更新日:2020-06-17
識別子（ID）:N-tert-butyl-1-(1-oxidanidylpyridin-1-ium-4-yl)methanimine oxide
4PT
4PT
表記:(2R)-3-{[(S)-{[(2S,3R,5S,6S)-2,6-DIHYDROXY-3,4,5-TRIS(PHOSPHONOOXY)CYCLOHEXYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-2-(1-HYDROXY BUTOXY)PROPYL BUTYRATE
組成式:C17 H36 O22 P4
SMILES:O=P(OC1C(OP(=O)(O)O)C(O)C(OP(=O)(O)OCC(OC(O)CCC)COC(=O)CCC)C(O)C1OP(=O)(O)O)(O)O
InChi:InChI=1S/C17H36O22P4/c1-3-5-10(18)33-7-9(35-11(19)6-4-2)8-34-43(31,32)39-14-12(20)15(36-40(22,23)24)17(38-42(28,29)30)16(13(14)21)37-41(25,26)27/h9,11-17,19-21H,3-8H2,1-2H3,(H,31,32)(H2,22,23,24)(H2,25,26,27)(H2,28,29,30)/t9-,11?,12+,13+,14-,15+,16-,17-/m1/s1
別名:DIC4-PHOSPHATIDYLINOSITOL(3,4,5)TRISPHOSPHATE
定義日:2004-06-21
最終更新日:2020-06-17
識別子（ID）:(2R)-3-{[(R)-{[(1S,2S,3R,4S,5S,6S)-2,6-dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxy}(hydroxy)phosphoryl]oxy}-2-(1-hydroxybutoxy)propyl butanoate
4PW
4PW
表記:Levoglucosan
組成式:C6 H10 O5
SMILES:OC1C(C2OC(C1O)OC2)O
InChi:InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3-,4+,5-,6-/m1/s1
別名:(1R,2S,3S,4R,5R)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
定義日:2015-05-05
最終更新日:2020-06-17
公開日:2015-09-16
識別子（ID）:(1R,2S,3S,4R,5R)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol (non-preferred name)
4Q1
4Q1
表記:fumitremorgen B
組成式:C27 H33 N3 O5
SMILES:COc1ccc2c(c1)n(c5c2C(C4(C(=O)N3CCCC3C(N4C5C=C(/C)C)=O)O)O)CC=C(C)C
InChi:InChI=1S/C27H33N3O5/c1-15(2)10-12-28-20-14-17(35-5)8-9-18(20)22-23(28)21(13-16(3)4)30-25(32)19-7-6-11-29(19)26(33)27(30,34)24(22)31/h8-10,13-14,19,21,24,31,34H,6-7,11-12H2,1-5H3/t19-,21-,24-,27+/m0/s1
別名:(5aR,6S,12S,14aS)-5a,6-dihydroxy-9-methoxy-11-(3-methylbut-2-en-1-yl)-12-(2-methylprop-1-en-1-yl)-1,2,3,5a,6,11,12,14a- octahydro-5H,14H-pyrrolo[1'',2'':4',5']pyrazino[1',2':1,6]pyrido[3,4-b]indole-5,14-dione
定義日:2015-05-07
最終更新日:2020-06-17
公開日:2015-11-04
識別子（ID）:(5aR,6S,12S,14aS)-5a,6-dihydroxy-9-methoxy-11-(3-methylbut-2-en-1-yl)-12-(2-methylprop-1-en-1-yl)-1,2,3,5a,6,11,12,14a-octahydro-5H,14H-pyrrolo[1'',2'':4',5']pyrazino[1',2':1,6]pyrido[3,4-b]indole-5,14-dione
M51
M51
表記:{(2S,4S)-4-[4-(3-methyl-1-phenyl-1H-pyrazol-5-yl)piperazin-1-yl]pyrrolidin-2-yl}(1,3-thiazolidin-3-yl)methanone
組成式:C22 H30 N6 O S
SMILES:O=C(N1CCSC1)C5NCC(N4CCN(c3cc(nn3c2ccccc2)C)CC4)C5
InChi:InChI=1S/C22H30N6OS/c1-17-13-21(28(24-17)18-5-3-2-4-6-18)26-9-7-25(8-10-26)19-14-20(23-15-19)22(29)27-11-12-30-16-27/h2-6,13,19-20,23H,7-12,14-16H2,1H3/t19-,20-/m0/s1
別名:Teneligliptin
定義日:2011-11-08
最終更新日:2020-06-17
公開日:2012-10-19
識別子（ID）:{(2S,4S)-4-[4-(3-methyl-1-phenyl-1H-pyrazol-5-yl)piperazin-1-yl]pyrrolidin-2-yl}(1,3-thiazolidin-3-yl)methanone
4ST
4ST
表記:1,2,3,4-TETRAHYDROGEN-STAUROSPORINE
組成式:C28 H30 N4 O3
SMILES:O=C4NCc3c2c1ccccc1n7c2c5n(c6c(c5c34)CCCC6)C8OC7(C)C(OC)C(NC)C8
InChi:InChI=1S/C28H30N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h5,7,9,11,17,20,26,29H,4,6,8,10,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
別名:AFN941
定義日:2005-03-14
最終更新日:2020-06-17
識別子（ID）:(5S,6R,7R,9R)-6-methoxy-5-methyl-7-(methylamino)-6,7,8,9,10,11,12,13,15,16-decahydro-5H,14H-5,9-epoxy-4b,9a,15-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacen-14-one
4TZ
4TZ
表記:4-{[(4-CYANOPHENYL)(4H-1,2,4-TRIAZOL-4-YL)AMINO]METHYL}PHENYL SULFAMATE
組成式:C16 H14 N6 O3 S
SMILES:O=S(=O)(Oc1ccc(cc1)CN(n2cnnc2)c3ccc(C#N)cc3)N
InChi:InChI=1S/C16H14N6O3S/c17-9-13-1-5-15(6-2-13)22(21-11-19-20-12-21)10-14-3-7-16(8-4-14)25-26(18,23)24/h1-8,11-12H,10H2,(H2,18,23,24)
別名:4-[(4-O-SULFAMOYLBENZYL)(4-CYANOPHENYL)AMINO]-4H-[1,2,4]-TRIAZOLE
定義日:2005-02-01
最終更新日:2020-06-17
識別子（ID）:4-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl)amino]methyl}phenyl sulfamate
4U3
4U3
表記:5-chloro-2'-deoxycytidine 5'-(dihydrogen phosphate)
組成式:C9 H13 Cl N3 O7 P
SMILES:C1(N=C(N)C(Cl)=CN1C2OC(COP(=O)(O)O)C(O)C2)=O
InChi:InChI=1S/C9H13ClN3O7P/c10-4-2-13(9(15)12-8(4)11)7-1-5(14)6(20-7)3-19-21(16,17)18/h2,5-7,14H,1,3H2,(H2,11,12,15)(H2,16,17,18)/t5-,6+,7+/m0/s1
別名:5-Chloro-5'-deoxycytidine
定義日:2015-05-27
最終更新日:2020-06-17
公開日:2015-08-19
識別子（ID）:5-chloro-2'-deoxycytidine 5'-(dihydrogen phosphate)
4UO
4UO
表記:2,3-dihydroxanthosine
組成式:C10 H12 N4 O6
SMILES:O=C1NC(=O)Nc2c1ncn2C3C(C(C(O3)CO)O)O
InChi:InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1
別名:Xanthosine
定義日:2015-06-01
最終更新日:2020-06-17
公開日:2015-07-01
識別子（ID）:2,3-dihydroxanthosine
M8F
M8F
表記:N-[(5S)-5-amino-5-carboxypentanoyl]-L-cysteinyl-D-methionine
組成式:C14 H25 N3 O6 S2
SMILES:O=C(NC(C(=O)O)CCSC)C(NC(=O)CCCC(C(=O)O)N)CS
InChi:InChI=1S/C14H25N3O6S2/c1-25-6-5-9(14(22)23)17-12(19)10(7-24)16-11(18)4-2-3-8(15)13(20)21/h8-10,24H,2-7,15H2,1H3,(H,16,18)(H,17,19)(H,20,21)(H,22,23)/t8-,9+,10-/m0/s1
別名:L-D-(A-aminoadipoyl)-L-cysteinyl-D-methionine
定義日:2011-01-19
最終更新日:2020-06-17
識別子（ID）:N-[(5S)-5-amino-5-carboxypentanoyl]-L-cysteinyl-D-methionine
4V6
4V6
表記:(3R)-7-chloro-2,3,4-trimethyl-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide
組成式:C10 H13 Cl N2 O2 S
SMILES:c2c1S(N(C(C)N(c1ccc2Cl)C)C)(=O)=O
InChi:InChI=1S/C10H13ClN2O2S/c1-7-12(2)9-5-4-8(11)6-10(9)16(14,15)13(7)3/h4-7H,1-3H3/t7-/m1/s1
別名:BPAM-321
定義日:2015-06-04
最終更新日:2020-06-17
公開日:2016-02-17
識別子（ID）:(3R)-7-chloro-2,3,4-trimethyl-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide
M98
M98
表記:(S)-3-(2-(3-CYCLOPROPOXY-4-(DIFLUOROMETHOXY)PHENYL)-2-(5-(1,1,1,3,3,3-HEXAFLUORO-2-HYDROXYPROPAN-2-YL)THIAZOL-2-YL)ETHY L)PYRIDINE 1-OXIDE
組成式:C23 H18 F8 N2 O4 S
SMILES:FC(F)Oc2ccc(cc2OC1CC1)C(c3ncc(s3)C(O)(C(F)(F)F)C(F)(F)F)Cc4c[n+]([O-])ccc4
InChi:InChI=1S/C23H18F8N2O4S/c24-20(25)37-16-6-3-13(9-17(16)36-14-4-5-14)15(8-12-2-1-7-33(35)11-12)19-32-10-18(38-19)21(34,22(26,27)28)23(29,30)31/h1-3,6-7,9-11,14-15,20,34H,4-5,8H2/t15-/m0/s1
別名:2-{2-[(1S)-1-[3-(CYCLOPROPYLOXY)-4-(DIFLUOROMETHOXY)PHENYL]-2-(1-OXIDOPYRIDIN-3-YL)ETHYL]-1,3-THIAZOL-5-YL}-1,1,1,3,3,3 -HEXAFLUOROPROPAN-2-OL
定義日:2006-01-20
最終更新日:2020-06-17
識別子（ID）:2-{2-[(1S)-1-[3-(cyclopropyloxy)-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-3-yl)ethyl]-1,3-thiazol-5-yl}-1,1,1,3,3,3-hexafluoropropan-2-ol
4VO
4VO
表記:(2S,3S,3aR,5aR,6R,11bR,11cS)-3a-methoxy-3,14-dimethyl-2-phenyl-2,3,3a,6,7,11c-hexahydro-1H-6,11b-(epiminoethano)-3,5a-m ethanonaphtho[2,1-g]indol-10-ol
組成式:C28 H32 N2 O2
SMILES:C2CN(C)C3Cc1ccc(O)cc1C24C36C=CC5(C4NC(C5(C6)C)c7ccccc7)OC
InChi:InChI=1S/C28H32N2O2/c1-25-17-26-11-12-28(25,32-3)24(29-23(25)18-7-5-4-6-8-18)27(26)13-14-30(2)22(26)15-19-9-10-20(31)16-21(19)27/h4-12,16,22-24,29,31H,13-15,17H2,1-3H3/t22-,23+,24+,25+,26-,27+,28+/m1/s1
別名:BU72
定義日:2015-06-06
最終更新日:2020-06-17
公開日:2015-08-05
識別子（ID）:(2S,3S,3aR,5aR,6R,11bR,11cS)-3a-methoxy-3,14-dimethyl-2-phenyl-2,3,3a,6,7,11c-hexahydro-1H-6,11b-(epiminoethano)-3,5a-methanonaphtho[2,1-g]indol-10-ol
MA5
MA5
表記:2-(6-(2-CYCLOHEXYLETHOXY)-TETRAHYDRO-4,5-DIHYDROXY-2(HYDROXYMETHYL)-2H-PYRAN-3-YLOXY)-TETRAHYDRO-6(HYDROXYMETHYL)-2H-PY RAN-3,4,5-TRIOL
組成式:C20 H36 O11
SMILES:O(CCC1CCCCC1)C3OC(C(OC2OC(CO)C(O)C(O)C2O)C(O)C3O)CO
InChi:InChI=1S/C20H36O11/c21-8-11-13(23)14(24)16(26)20(29-11)31-18-12(9-22)30-19(17(27)15(18)25)28-7-6-10-4-2-1-3-5-10/h10-27H,1-9H2/t11-,12-,13-,14+,15-,16-,17-,18-,19-,20-/m1/s1
別名:CYCLOHEXYLETHYL-BETA-D-MALTOSIDE
定義日:2005-10-19
最終更新日:2020-06-17
識別子（ID）:2-cyclohexylethyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside
4WW
4WW
表記:bis(cyanido-kappaC)(dicarbonyl)-mu-(oxomethylidene)[mu-propane-1,3-bis(thiolate)-1kappa~2~S~1~,S~3~:2kappa~2~S~1~,S~3~] diiron(2+)
組成式:C8 H6 Fe2 N2 O3 S2
SMILES:O=C1[Fe]|2(S|3CCCS|2[Fe]1|3(C#N)C#[O+])(C#N)C#[O+]
InChi:InChI=1S/C3H6S2.2CN.3CO.2Fe/c4-2-1-3-5
別名:propane-dithiolato-bridged [2Fe2S] cluster
定義日:2015-06-15
最終更新日:2020-06-17
公開日:2015-11-11
4WX
4WX
表記:bis(cyanido-kappaC)(dicarbonyl)-mu-(oxomethylidene)-mu-(sulfanediyldimethanethiolatato-1kappaS:2kappaS)diiron(2+)
組成式:C7 H4 Fe2 N2 O3 S3
SMILES:O=C1[Fe]|2(S|3CSCS|2[Fe]1|3(C#N)C#[O+])(C#N)C#[O+]
InChi:InChI=1S/C2H4S3.2CN.3CO.2Fe/c3-1-5-2-4
別名:sulfuro-dimethyl-dithiolato-bridged [2Fe2S] cluster
定義日:2015-06-15
最終更新日:2020-06-17
公開日:2015-11-11

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件を2025-07-09に公開中

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