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310
310
表記:N-carbamimidoyl-2-[2-(2-chlorophenyl)-5-[4-(4-ethanoylphenoxy)phenyl]pyrrol-1-yl]ethanamide
組成式:C27 H23 Cl N4 O3
SMILES:O=C(NC(=[N@H])N)Cn2c(ccc2c1ccccc1Cl)c4ccc(Oc3ccc(C(=O)C)cc3)cc4
InChi:InChI=1S/C27H23ClN4O3/c1-17(33)18-6-10-20(11-7-18)35-21-12-8-19(9-13-21)24-14-15-25(22-4-2-3-5-23(22)28)32(24)16-26(34)31-27(29)30/h2-15H,16H2,1H3,(H4,29,30,31,34)
定義日:2008-01-24
最終更新日:2011-06-04
識別子（ID）:2-{2-[4-(4-acetylphenoxy)phenyl]-5-(2-chlorophenyl)-1H-pyrrol-1-yl}-N-carbamimidoylacetamide
EDR
EDR
表記:EDROPHONIUM ION
組成式:C10 H16 N O
SMILES:Oc1cccc(c1)[N+](C)(CC)C
InChi:InChI=1S/C10H15NO/c1-4-11(2,3)9-6-5-7-10(12)8-9/h5-8H,4H2,1-3H3/p+1
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:N-ethyl-3-hydroxy-N,N-dimethylanilinium
311
311
表記:(3,3-dimethylpiperidin-1-yl)(6-(3-fluoro-4-methylphenyl)pyridin-2-yl)methanone
組成式:C20 H23 F N2 O
SMILES:O=C(c2nc(c1ccc(c(F)c1)C)ccc2)N3CCCC(C)(C3)C
InChi:InChI=1S/C20H23FN2O/c1-14-8-9-15(12-16(14)21)17-6-4-7-18(22-17)19(24)23-11-5-10-20(2,3)13-23/h4,6-9,12H,5,10-11,13H2,1-3H3
定義日:2008-04-02
最終更新日:2011-06-04
識別子（ID）:2-[(3,3-dimethylpiperidin-1-yl)carbonyl]-6-(3-fluoro-4-methylphenyl)pyridine
E
E
表記:N-((-)-(7S,8R,9S,10R)[7,8,9-TRIHYDROXY-7,8,9,10-TETRA HYDROBENZO[A]PYREN-10-YL])-2'-DEOXY-ADENOSINE-5'-MONOPHOSPHATE
組成式:C30 H28 N5 O9 P
SMILES:O=P(O)(O)OCC8OC(n2cnc1c(ncnc12)NC5c4c7c3c6c(ccc3cc4C(O)C(O)C5O)cccc6cc7)CC8O
InChi:InChI=1S/C30H28N5O9P/c36-18-9-20(44-19(18)10-43-45(40,41)42)35-12-33-25-29(31-11-32-30(25)35)34-24-23-16-7-6-14-3-1-2-13-4-5-15(22(16)21(13)14)8-17(23)26(37)28(39)27(24)38/h1-8,11-12,18-20,24,26-28,36-39H,9-10H2,(H,31,32,34)(H2,40,41,42)/t18-,19+,20+,24+,26-,27-,28+/m0/s1
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:2'-deoxy-N-[(7S,8R,9S,10R)-7,8,9-trihydroxy-7,8,9,10-tetrahydrobenzo[pqr]tetraphen-10-yl]adenosine 5'-(dihydrogen phosphate)
313
313
表記:(dimethyl-lambda~4~-sulfanyl)acetic acid
組成式:C4 H10 O2 S
SMILES:O=C(O)CS(C)C
InChi:InChI=1S/C4H10O2S/c1-7(2)3-4(5)6/h7H,3H2,1-2H3,(H,5,6)
定義日:2008-04-02
最終更新日:2011-06-04
識別子（ID）:(dimethyl-lambda~4~-sulfanyl)acetic acid
EDT
EDT
表記:{[-(BIS-CARBOXYMETHYL-AMINO)-ETHYL]-CARBOXYMETHYL-AMINO}-ACETIC ACID
組成式:C10 H16 N2 O8
SMILES:O=C(O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O
InChi:InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)
定義日:2003-01-16
最終更新日:2011-06-04
識別子（ID）:2,2',2'',2'''-(ethane-1,2-diyldinitrilo)tetraacetic acid
314
314
表記:N'-[(1S,2R)-2-[(2R,4S)-4-benzylpiperidin-2-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide
組成式:C36 H45 F2 N3 O3
SMILES:O=C(N(CCC)CCC)c1cc(cc(c1)C)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C4NCCC(Cc3ccccc3)C4
InChi:InChI=1S/C36H45F2N3O3/c1-4-13-41(14-5-2)36(44)29-16-24(3)15-28(22-29)35(43)40-33(21-27-18-30(37)23-31(38)19-27)34(42)32-20-26(11-12-39-32)17-25-9-7-6-8-10-25/h6-10,15-16,18-19,22-23,26,32-34,39,42H,4-5,11-14,17,20-21H2,1-3H3,(H,40,43)/t26-,32-,33+,34-/m1/s1
定義日:2008-04-08
最終更新日:2011-06-04
識別子（ID）:N'-[(1S,2R)-2-[(2R,4S)-4-benzylpiperidin-2-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide
315
315
表記:(2S,3S)-4-cyclopropyl-3-{(3R,5R)-3-[2-fluoro-4-(methylsulfonyl)phenyl]-1,2,4-oxadiazolidin-5-yl}-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-amine
組成式:C20 H28 F2 N4 O4 S
SMILES:FC4CCN(C(=O)C(N)C(C2ONC(c1c(F)cc(cc1)S(=O)(=O)C)N2)CC3CC3)C4
InChi:InChI=1S/C20H28F2N4O4S/c1-31(28,29)13-4-5-14(16(22)9-13)18-24-19(30-25-18)15(8-11-2-3-11)17(23)20(27)26-7-6-12(21)10-26/h4-5,9,11-12,15,17-19,24-25H,2-3,6-8,10,23H2,1H3/t12-,15-,17-,18+,19?/m0/s1
定義日:2008-01-30
最終更新日:2011-06-04
識別子（ID）:(2S,3S)-4-cyclopropyl-3-{(3R,5R)-3-[2-fluoro-4-(methylsulfonyl)phenyl]-1,2,4-oxadiazolidin-5-yl}-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-amine
316
316
表記:N'-[(1S,2S)-2-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide
組成式:C35 H42 F2 N4 O4
SMILES:O=C(N(CCC)CCC)c1cc(cc(c1)C)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C4C(=O)N(Cc3ccccc3)CCN4
InChi:InChI=1S/C35H42F2N4O4/c1-4-12-40(13-5-2)34(44)27-16-23(3)15-26(20-27)33(43)39-30(19-25-17-28(36)21-29(37)18-25)32(42)31-35(45)41(14-11-38-31)22-24-9-7-6-8-10-24/h6-10,15-18,20-21,30-32,38,42H,4-5,11-14,19,22H2,1-3H3,(H,39,43)/t30-,31-,32-/m0/s1
定義日:2008-04-08
最終更新日:2011-06-04
識別子（ID）:N'-[(1S,2S)-2-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide
317
317
表記:(2S,3S)-3-{3-[2-chloro-4-(methylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl}-1-cyclopentylidene-4-cyclopropyl-1-fluorobutan-2-amine
組成式:C21 H25 Cl F N3 O3 S
SMILES:F/C(=C1/CCCC1)C(N)C(c2nc(no2)c3c(Cl)cc(cc3)S(=O)(=O)C)CC4CC4
InChi:InChI=1S/C21H25ClFN3O3S/c1-30(27,28)14-8-9-15(17(22)11-14)20-25-21(29-26-20)16(10-12-6-7-12)19(24)18(23)13-4-2-3-5-13/h8-9,11-12,16,19H,2-7,10,24H2,1H3/t16-,19-/m0/s1
定義日:2008-01-30
最終更新日:2011-06-04
識別子（ID）:(2S,3S)-3-{3-[2-chloro-4-(methylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl}-1-cyclopentylidene-4-cyclopropyl-1-fluorobutan-2-amine
318
318
表記:N'-[(1S,2S)-2-[(4S)-1-benzyl-5-oxoimidazolidin-4-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide
組成式:C34 H40 F2 N4 O4
SMILES:O=C(N(CCC)CCC)c1cc(cc(c1)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C4C(=O)N(Cc3ccccc3)CN4)C
InChi:InChI=1S/C34H40F2N4O4/c1-4-11-39(12-5-2)33(43)26-14-22(3)13-25(18-26)32(42)38-29(17-24-15-27(35)19-28(36)16-24)31(41)30-34(44)40(21-37-30)20-23-9-7-6-8-10-23/h6-10,13-16,18-19,29-31,37,41H,4-5,11-12,17,20-21H2,1-3H3,(H,38,42)/t29-,30-,31-/m0/s1
定義日:2008-04-08
最終更新日:2011-06-04
識別子（ID）:N'-[(1S,2S)-2-[(4S)-1-benzyl-5-oxoimidazolidin-4-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide
319
319
表記:N-({4-[(2-aminopyridin-4-yl)oxy]-3-fluorophenyl}carbamoyl)-2-(4-fluorophenyl)acetamide
組成式:C20 H16 F2 N4 O3
SMILES:Fc1ccc(cc1)CC(=O)NC(=O)Nc3ccc(Oc2ccnc(N)c2)c(F)c3
InChi:InChI=1S/C20H16F2N4O3/c21-13-3-1-12(2-4-13)9-19(27)26-20(28)25-14-5-6-17(16(22)10-14)29-15-7-8-24-18(23)11-15/h1-8,10-11H,9H2,(H2,23,24)(H2,25,26,27,28)
定義日:2008-06-02
最終更新日:2011-06-04
識別子（ID）:N-({4-[(2-aminopyridin-4-yl)oxy]-3-fluorophenyl}carbamoyl)-2-(4-fluorophenyl)acetamide
EEB
EEB
表記:URIDINE-DIPHOSPHATE-3(N-ACETYLGLUCOSAMINYL)BUTYRIC ACID
組成式:C21 H33 N3 O19 P2
SMILES:O=P(OC1OC(C(O)C(OC(C(=O)O)CC)C1NC(=O)C)CO)(O)OP(=O)(O)OCC3OC(N2C=CC(=O)NC2=O)C(O)C3O
InChi:InChI=1S/C21H33N3O19P2/c1-3-9(19(31)32)39-17-13(22-8(2)26)20(41-10(6-25)15(17)29)42-45(36,37)43-44(34,35)38-7-11-14(28)16(30)18(40-11)24-5-4-12(27)23-21(24)33/h4-5,9-11,13-18,20,25,28-30H,3,6-7H2,1-2H3,(H,22,26)(H,31,32)(H,34,35)(H,36,37)(H,23,27,33)/t9-,10-,11-,13-,14-,15-,16-,17-,18-,20-/m1/s1
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:(2R)-2-{[(2R,3R,4R,5S,6R)-3-(acetylamino)-2-{[(R)-{[(R)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-5-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}butanoic acid (non-preferred name)
EED
EED
表記:(9BETA,11ALPHA,13ALPHA,14BETA,17ALPHA)-11-(METHOXYMETHYL)ESTRA-1(10),2,4-TRIENE-3,17-DIOL
組成式:C20 H28 O3
SMILES:Oc1cc4c(cc1)C3C(CC2(C(CCC2O)C3CC4)C)COC
InChi:InChI=1S/C20H28O3/c1-20-10-13(11-23-2)19-15-6-4-14(21)9-12(15)3-5-16(19)17(20)7-8-18(20)22/h4,6,9,13,16-19,21-22H,3,5,7-8,10-11H2,1-2H3/t13-,16+,17+,18+,19-,20+/m1/s1
定義日:2007-07-11
最終更新日:2011-06-04
識別子（ID）:(9beta,11alpha,13alpha,14beta,17alpha)-11-(methoxymethyl)estra-1(10),2,4-triene-3,17-diol
320
320
表記:2-(4-fluorophenyl)-N-{[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]carbamoyl}acetamide
組成式:C22 H16 F2 N4 O3
SMILES:Fc1ccc(cc1)CC(=O)NC(=O)Nc4ccc(Oc2ccnc3c2ccn3)c(F)c4
InChi:InChI=1S/C22H16F2N4O3/c23-14-3-1-13(2-4-14)11-20(29)28-22(30)27-15-5-6-19(17(24)12-15)31-18-8-10-26-21-16(18)7-9-25-21/h1-10,12H,11H2,(H,25,26)(H2,27,28,29,30)
定義日:2008-04-23
最終更新日:2011-06-04
識別子（ID）:2-(4-fluorophenyl)-N-{[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]carbamoyl}acetamide
321
321
表記:N-{3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-yl-2,3-dihydropyridazin-4-yl]-1,1-dioxido-2H-1,4-benzothiazin-7-yl}methanesulfonamide
組成式:C22 H24 N4 O6 S3
SMILES:O=S(=O)(Nc3ccc4N=C(C1=C(O)C(=NN(C1=O)CCC(C)C)c2sccc2)CS(=O)(=O)c4c3)C
InChi:InChI=1S/C22H24N4O6S3/c1-13(2)8-9-26-22(28)19(21(27)20(24-26)17-5-4-10-33-17)16-12-35(31,32)18-11-14(25-34(3,29)30)6-7-15(18)23-16/h4-7,10-11,13,25,27H,8-9,12H2,1-3H3
定義日:2008-05-09
最終更新日:2011-06-04
識別子（ID）:N-{3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-yl-2,3-dihydropyridazin-4-yl]-1,1-dioxido-2H-1,4-benzothiazin-7-yl}methanesulfonamide
EES
EES
表記:3-CHLORO-2-(4-HYDROXYPHENYL)-2H-INDAZOL-5-OL
組成式:C13 H9 Cl N2 O2
SMILES:Clc1c3cc(O)ccc3nn1c2ccc(O)cc2
InChi:InChI=1S/C13H9ClN2O2/c14-13-11-7-10(18)5-6-12(11)15-16(13)8-1-3-9(17)4-2-8/h1-7,17-18H
定義日:2007-07-11
最終更新日:2011-06-04
識別子（ID）:3-chloro-2-(4-hydroxyphenyl)-2H-indazol-5-ol
322
322
表記:[(5R)-5-(2,3-dibromo-5-ethoxy-4-hydroxybenzyl)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]acetic acid
組成式:C14 H13 Br2 N O5 S2
SMILES:O=C(O)CN1C(=O)C(SC1=S)Cc2cc(OCC)c(O)c(Br)c2Br
InChi:InChI=1S/C14H13Br2NO5S2/c1-2-22-7-3-6(10(15)11(16)12(7)20)4-8-13(21)17(5-9(18)19)14(23)24-8/h3,8,20H,2,4-5H2,1H3,(H,18,19)/t8-/m1/s1
定義日:2008-06-20
最終更新日:2011-06-04
識別子（ID）:[(5R)-5-(2,3-dibromo-5-ethoxy-4-hydroxybenzyl)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]acetic acid
EEU
EEU
表記:ESTRADIOL-PYRIDINIUM TETRAACETIC ACID
組成式:C35 H41 N3 O10
SMILES:C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1CC[C]2(O)C#Cc5cc(CN(CC(O)=O)CC(O)=O)nc(CN(CC(O)=O)CC(O)=O)c5
InChi:InChI=1S/C35H41N3O10/c1-34-9-7-27-26-5-3-25(39)14-22(26)2-4-28(27)29(34)8-11-35(34,48)10-6-21-12-23(15-37(17-30(40)41)18-31(42)43)36-24(13-21)16-38(19-32(44)45)20-33(46)47/h3,5,12-14,27-29,39,48H,2,4,7-9,11,15-20H2,1H3,(H,40,41)(H,42,43)(H,44,45)(H,46,47)/t27-,28-,29+,34+,35+/m1/s1
定義日:2011-02-24
最終更新日:2011-06-04
識別子（ID）:2-[[6-[(bis(carboxymethyl)amino)methyl]-4-[2-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl]pyridin-2-yl]methyl-(carboxymethyl)amino]ethanoic acid
324
324
表記:N-{3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]-2,4-difluorophenyl}propane-1-sulfonamide
組成式:C17 H14 Cl F2 N3 O3 S
SMILES:O=S(=O)(Nc1ccc(F)c(c1F)C(=O)c3c2cc(Cl)cnc2nc3)CCC
InChi:InChI=1S/C17H14ClF2N3O3S/c1-2-5-27(25,26)23-13-4-3-12(19)14(15(13)20)16(24)11-8-22-17-10(11)6-9(18)7-21-17/h3-4,6-8,23H,2,5H2,1H3,(H,21,22)
定義日:2008-02-11
最終更新日:2011-06-04
識別子（ID）:N-{3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]-2,4-difluorophenyl}propane-1-sulfonamide
327
327
表記:(3S,5E)-3-propyl-3,4-dihydrothieno[2,3-f][1,4]oxazepin-5(2H)-imine
組成式:C10 H14 N2 O S
SMILES:O1c2ccsc2C(=[N@H])NC(C1)CCC
InChi:InChI=1S/C10H14N2OS/c1-2-3-7-6-13-8-4-5-14-9(8)10(11)12-7/h4-5,7H,2-3,6H2,1H3,(H2,11,12)/t7-/m0/s1
定義日:2008-09-26
最終更新日:2011-06-04
識別子（ID）:(3S,5E)-3-propyl-3,4-dihydrothieno[2,3-f][1,4]oxazepin-5(2H)-imine
328
328
表記:4-({4-[(4-methoxypyridin-2-yl)amino]piperidin-1-yl}carbonyl)benzonitrile
組成式:C19 H20 N4 O2
SMILES:O=C(c1ccc(C#N)cc1)N3CCC(Nc2nccc(OC)c2)CC3
InChi:InChI=1S/C19H20N4O2/c1-25-17-6-9-21-18(12-17)22-16-7-10-23(11-8-16)19(24)15-4-2-14(13-20)3-5-15/h2-6,9,12,16H,7-8,10-11H2,1H3,(H,21,22)
定義日:2008-09-26
最終更新日:2011-06-04
識別子（ID）:4-({4-[(4-methoxypyridin-2-yl)amino]piperidin-1-yl}carbonyl)benzonitrile
329
329
表記:(2S)-2-methyl-2,3-dihydrothieno[2,3-f][1,4]oxazepin-5-amine
組成式:C8 H10 N2 O S
SMILES:N1=C(N)c2sccc2OC(C1)C
InChi:InChI=1S/C8H10N2OS/c1-5-4-10-8(9)7-6(11-5)2-3-12-7/h2-3,5H,4H2,1H3,(H2,9,10)/t5-/m0/s1
定義日:2008-09-26
最終更新日:2011-06-04
識別子（ID）:(2S)-2-methyl-2,3-dihydrothieno[2,3-f][1,4]oxazepin-5-amine
32A
32A
表記:2-[(5-hex-1-yn-1-ylfuran-2-yl)carbonyl]-N-methylhydrazinecarbothioamide
組成式:C13 H17 N3 O2 S
SMILES:O=C(c1oc(C#CCCCC)cc1)NNC(=S)NC
InChi:InChI=1S/C13H17N3O2S/c1-3-4-5-6-7-10-8-9-11(18-10)12(17)15-16-13(19)14-2/h8-9H,3-5H2,1-2H3,(H,15,17)(H2,14,16,19)
定義日:2009-03-27
最終更新日:2011-06-04
識別子（ID）:2-[(5-hex-1-yn-1-ylfuran-2-yl)carbonyl]-N-methylhydrazinecarbothioamide
32P
32P
表記:3-{2-[(5-AMINOPENTYL)AMINO]-2-OXOETHOXY}-5-({[1-(4-FLUOROPHENYL)ETHYL]AMINO}CARBONYL)PHENYL PHENYLMETHANESULFONATE
組成式:C29 H34 F N3 O6 S
SMILES:Fc1ccc(cc1)C(NC(=O)c3cc(OCC(=O)NCCCCCN)cc(OS(=O)(=O)Cc2ccccc2)c3)C
InChi:InChI=1S/C29H34FN3O6S/c1-21(23-10-12-25(30)13-11-23)33-29(35)24-16-26(38-19-28(34)32-15-7-3-6-14-31)18-27(17-24)39-40(36,37)20-22-8-4-2-5-9-22/h2,4-5,8-13,16-18,21H,3,6-7,14-15,19-20,31H2,1H3,(H,32,34)(H,33,35)/t21-/m1/s1
定義日:2004-08-16
最終更新日:2011-06-04
識別子（ID）:3-{2-[(5-aminopentyl)amino]-2-oxoethoxy}-5-{[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl}phenyl phenylmethanesulfonate

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件を2025-06-04に公開中

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