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9TH
9TH
表記:pentamethylcyclopentadienyl iridium [N-benzensulfonamide-(2-pyridylmethyl-4-benzensulfonamide)amin] chloride
組成式:C28 H31 Cl Ir N3 O4 S2
SMILES:O=S(=O)(N)c1ccc(cc1)c2cc3n(cc2)[Ir+3]9876([Cl-])([N-](C3)S(=O)(=O)c4ccccc4)c5(c9(c8(c7(C)[C-]56C)C)C)C
InChi:InChI=1S/C18H16N3O4S2.C10H15.ClH.Ir/c19-26(22,23)17-8-6-14(7-9-17)15-10-11-20-16(12-15)13-21-27(24,25)18-4-2-1-3-5-18
定義日:2013-02-27
最終更新日:2014-09-05
公開日:2013-10-30
識別子（ID）:chloro[(1,2,3,4,5-eta)-1,2,3,4,5-pentamethylcyclopentadienylato][4-(2-{[(phenylsulfonyl)amino-kappaN]methyl}pyridin-4-yl-kappaN)benzenesulfonamidato]iridium
48T
48T
表記:L-gamma-glutamyl-S-(2-biphenyl-4-yl-2-oxoethyl)-L-cysteinylglycine
組成式:C24 H27 N3 O7 S
SMILES:O=C(c2ccc(c1ccccc1)cc2)CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
InChi:InChI=1S/C24H27N3O7S/c25-18(24(33)34)10-11-21(29)27-19(23(32)26-12-22(30)31)13-35-14-20(28)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-9,18-19H,10-14,25H2,(H,26,32)(H,27,29)(H,30,31)(H,33,34)/t18-,19-/m0/s1
定義日:2012-02-29
最終更新日:2014-09-05
公開日:2013-02-01
識別子（ID）:L-gamma-glutamyl-S-[2-(biphenyl-4-yl)-2-oxoethyl]-L-cysteinylglycine
1IU
1IU
表記:[3-[[(2S)-1-azanyl-1-oxidanylidene-propan-2-yl]amino]-2-methyl-3-oxidanylidene-propyl]-[(1R)-1-[[(2R)-2-azanyl-3-(1H-1,2,3,4-tetrazol-5-yl)propanoyl]amino]-2-phenyl-ethyl]phosphinic acid
組成式:C19 H29 N8 O5 P
SMILES:O=C(N)C(NC(=O)C(C)CP(=O)(O)C(NC(=O)C(N)Cc1nnnn1)Cc2ccccc2)C
InChi:InChI=1S/C19H29N8O5P/c1-11(18(29)22-12(2)17(21)28)10-33(31,32)16(8-13-6-4-3-5-7-13)23-19(30)14(20)9-15-24-26-27-25-15/h3-7,11-12,14,16H,8-10,20H2,1-2H3,(H2,21,28)(H,22,29)(H,23,30)(H,31,32)(H,24,25,26,27)/t11-,12+,14-,16-/m1/s1
定義日:2013-07-12
最終更新日:2014-09-05
公開日:2013-09-18
識別子（ID）:(R)-[(2S)-3-{[(2S)-1-amino-1-oxopropan-2-yl]amino}-2-methyl-3-oxopropyl][(1R)-1-{[(2R)-2-amino-3-(1H-tetrazol-5-yl)propanoyl]amino}-2-phenylethyl]phosphinic acid (non-preferred name)
1JK
1JK
表記:(2S)-2-methyl-3-(3-phenyl-1,2-oxazol-5-yl)propanoic acid
組成式:C13 H13 N O3
SMILES:O=C(O)C(C)Cc2onc(c1ccccc1)c2
InChi:InChI=1S/C13H13NO3/c1-9(13(15)16)7-11-8-12(14-17-11)10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3,(H,15,16)/t9-/m0/s1
定義日:2013-10-08
最終更新日:2014-09-05
公開日:2013-12-11
識別子（ID）:(2S)-2-methyl-3-(3-phenyl-1,2-oxazol-5-yl)propanoic acid
A64
A64
表記:4'-ISOPROPYLFLAVONE
組成式:C18 H16 O2
SMILES:O=C1c3c(OC(=C1)c2ccc(cc2)C(C)C)cccc3
InChi:InChI=1S/C18H16O2/c1-12(2)13-7-9-14(10-8-13)18-11-16(19)15-5-3-4-6-17(15)20-18/h3-12H,1-2H3
定義日:2013-06-07
最終更新日:2014-09-05
公開日:2013-10-30
識別子（ID）:2-[4-(propan-2-yl)phenyl]-4H-chromen-4-one
1GZ
1GZ
表記:methylthioacryloyl-CoA
組成式:C25 H40 N7 O17 P3 S2
SMILES:O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)C=CSC
InChi:InChI=1S/C25H40N7O17P3S2/c1-25(2,20(36)23(37)28-6-4-15(33)27-7-9-54-16(34)5-8-53-3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h5,8,12-14,18-20,24,35-36H,4,6-7,9-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/b8-5+/t14-,18-,19-,20+,24-/m1/s1
定義日:2013-02-01
最終更新日:2014-09-05
公開日:2013-06-05
識別子（ID）:S-{(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} (2E)-3-(methylsulfanyl)prop-2-enethioate (non-preferred name)
CNV
CNV
表記:propanenitrile
組成式:C3 H5 N
SMILES:N#CCC
InChi:InChI=1S/C3H5N/c1-2-3-4/h2H2,1H3
定義日:2012-10-01
最終更新日:2014-09-05
公開日:2012-11-02
識別子（ID）:propanenitrile
9F4
9F4
表記:(1R,2R,3R)-2-[4-(5-fluoranylpyrimidin-2-yl)phenyl]-N-oxidanyl-3-phenyl-cyclopropane-1-carboxamide
組成式:C20 H16 F N3 O2
SMILES:O=C(NO)C4C(c1ccccc1)C4c3ccc(c2ncc(F)cn2)cc3
InChi:InChI=1S/C20H16FN3O2/c21-15-10-22-19(23-11-15)14-8-6-13(7-9-14)17-16(18(17)20(25)24-26)12-4-2-1-3-5-12/h1-11,16-18,26H,(H,24,25)/t16-,17-,18-/m1/s1
定義日:2013-10-16
最終更新日:2014-09-05
公開日:2013-12-11
識別子（ID）:(1R,2R,3R)-2-[4-(5-fluoropyrimidin-2-yl)phenyl]-N-hydroxy-3-phenylcyclopropanecarboxamide
9MT
9MT
表記:3-(3-BUTYL-6-METHOXY-2-METHYL-QUINOLIN-4-YL)SULFANYLPROPANENITRILE
組成式:C18 H22 N2 O S
SMILES:N#CCCSc1c2cc(OC)ccc2nc(c1CCCC)C
InChi:InChI=1S/C18H22N2OS/c1-4-5-7-15-13(2)20-17-9-8-14(21-3)12-16(17)18(15)22-11-6-10-19/h8-9,12H,4-7,11H2,1-3H3
定義日:2011-11-24
最終更新日:2014-09-05
識別子（ID）:3-[(3-butyl-6-methoxy-2-methylquinolin-4-yl)sulfanyl]propanenitrile
9MU
9MU
表記:(R)-N-((S)-1-CARBAMIMIDOYL-PIPERIDIN-3-YLMETHYL)-2-(NAPHTHALENE-2-SULFONYLAMINO)-3-PHENYL-PROPIONAMIDE
組成式:C26 H31 N5 O3 S
SMILES:O=S(=O)(c2cc1ccccc1cc2)NC(C(=O)NCC3CCCN(C(=[N@H])N)C3)Cc4ccccc4
InChi:InChI=1S/C26H31N5O3S/c27-26(28)31-14-6-9-20(18-31)17-29-25(32)24(15-19-7-2-1-3-8-19)30-35(33,34)23-13-12-21-10-4-5-11-22(21)16-23/h1-5,7-8,10-13,16,20,24,30H,6,9,14-15,17-18H2,(H3,27,28)(H,29,32)/t20-,24+/m0/s1
定義日:2012-06-22
最終更新日:2014-09-05
識別子（ID）:N-{[(3S)-1-carbamimidoylpiperidin-3-yl]methyl}-Nalpha-(naphthalen-2-ylsulfonyl)-D-phenylalaninamide
0MB
0MB
表記:1-(3-PHENYL-1,2,4-THIADIAZOL-5-YL)-1,4-DIAZEPANE
組成式:C13 H16 N4 S
SMILES:n1c(snc1c2ccccc2)N3CCCNCC3
InChi:InChI=1S/C13H16N4S/c1-2-5-11(6-3-1)12-15-13(18-16-12)17-9-4-7-14-8-10-17/h1-3,5-6,14H,4,7-10H2
定義日:2012-02-06
最終更新日:2014-09-05
公開日:2012-12-14
識別子（ID）:1-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane
33R
33R
表記:(2E)-2-{2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene}-3-(2-nitrophenyl)propanoic acid
組成式:C18 H12 Cl2 N4 O4 S
SMILES:O=N(=O)c1ccccc1CC(=N/Nc2nc(cs2)c3ccc(Cl)c(Cl)c3)C(=O)O
InChi:InChI=1S/C18H12Cl2N4O4S/c19-12-6-5-10(7-13(12)20)15-9-29-18(21-15)23-22-14(17(25)26)8-11-3-1-2-4-16(11)24(27)28/h1-7,9H,8H2,(H,21,23)(H,25,26)/b22-14+
定義日:2014-06-10
最終更新日:2014-09-05
公開日:2014-08-13
識別子（ID）:(2E)-2-{2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene}-3-(2-nitrophenyl)propanoic acid
34J
34J
表記:(2S)-3-(4-amino-3-nitrophenyl)-2-{2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinyl}propanoic acid
組成式:C18 H15 Cl2 N5 O4 S
SMILES:O=N(=O)c1c(N)ccc(c1)CC(NNc2nc(cs2)c3ccc(Cl)c(Cl)c3)C(=O)O
InChi:InChI=1S/C18H15Cl2N5O4S/c19-11-3-2-10(7-12(11)20)15-8-30-18(22-15)24-23-14(17(26)27)5-9-1-4-13(21)16(6-9)25(28)29/h1-4,6-8,14,23H,5,21H2,(H,22,24)(H,26,27)/t14-/m0/s1
定義日:2014-06-16
最終更新日:2014-09-05
公開日:2014-08-13
識別子（ID）:(2S)-3-(4-amino-3-nitrophenyl)-2-{2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinyl}propanoic acid
34K
34K
表記:(2E)-2-{2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]hydrazinylidene}-3-(2-nitrophenyl)propanoic acid
組成式:C18 H13 Br N4 O4 S
SMILES:O=N(=O)c1ccccc1CC(=N/Nc2nc(cs2)c3ccc(Br)cc3)C(=O)O
InChi:InChI=1S/C18H13BrN4O4S/c19-13-7-5-11(6-8-13)15-10-28-18(20-15)22-21-14(17(24)25)9-12-3-1-2-4-16(12)23(26)27/h1-8,10H,9H2,(H,20,22)(H,24,25)/b21-14+
定義日:2014-06-16
最終更新日:2014-09-05
公開日:2014-08-13
識別子（ID）:(2E)-2-{2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]hydrazinylidene}-3-(2-nitrophenyl)propanoic acid
38F
38F
表記:(2S)-1-(2,3-dihydro-1H-inden-2-ylamino)-3-(3,4-dimethylphenoxy)propan-2-ol
組成式:C20 H25 N O2
SMILES:O(c1cc(c(cc1)C)C)CC(O)CNC3Cc2ccccc2C3
InChi:InChI=1S/C20H25NO2/c1-14-7-8-20(9-15(14)2)23-13-19(22)12-21-18-10-16-5-3-4-6-17(16)11-18/h3-9,18-19,21-22H,10-13H2,1-2H3/t19-/m0/s1
定義日:2014-07-04
最終更新日:2014-09-05
公開日:2014-08-06
識別子（ID）:(2S)-1-(2,3-dihydro-1H-inden-2-ylamino)-3-(3,4-dimethylphenoxy)propan-2-ol
FWF
FWF
表記:N,N'-[biphenyl-4,4'-diyldi(2R)propane-2,1-diyl]dipropane-2-sulfonamide
組成式:C24 H36 N2 O4 S2
SMILES:O=S(=O)(NCC(c2ccc(c1ccc(cc1)C(CNS(=O)(=O)C(C)C)C)cc2)C)C(C)C
InChi:InChI=1S/C24H36N2O4S2/c1-17(2)31(27,28)25-15-19(5)21-7-11-23(12-8-21)24-13-9-22(10-14-24)20(6)16-26-32(29,30)18(3)4/h7-14,17-20,25-26H,15-16H2,1-6H3/t19-,20-/m0/s1
定義日:2014-07-16
最終更新日:2014-09-05
公開日:2014-08-13
識別子（ID）:N,N'-[biphenyl-4,4'-diyldi(2R)propane-2,1-diyl]dipropane-2-sulfonamide
G2A
G2A
表記:2-hydroxy-1-(hydroxymethyl)ethyl icosanoate
組成式:C23 H46 O4
SMILES:O=C(OC(CO)CO)CCCCCCCCCCCCCCCCCCC
InChi:InChI=1S/C23H46O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-22(20-24)21-25/h22,24-25H,2-21H2,1H3
定義日:2012-06-26
最終更新日:2014-09-05
公開日:2013-08-14
識別子（ID）:1,3-dihydroxypropan-2-yl icosanoate
1VE
1VE
表記:(4-azanyl-1,2,5-oxadiazol-3-yl)-[3-(1H-benzimidazol-2-ylmethoxy)phenyl]methanone
組成式:C17 H13 N5 O3
SMILES:O=C(c3cccc(OCc2nc1ccccc1n2)c3)c4nonc4N
InChi:InChI=1S/C17H13N5O3/c18-17-15(21-25-22-17)16(23)10-4-3-5-11(8-10)24-9-14-19-12-6-1-2-7-13(12)20-14/h1-8H,9H2,(H2,18,22)(H,19,20)
定義日:2014-02-18
最終更新日:2014-09-05
公開日:2014-04-02
識別子（ID）:(4-amino-1,2,5-oxadiazol-3-yl)[3-(1H-benzimidazol-2-ylmethoxy)phenyl]methanone
1Z6
1Z6
表記:4-(4-fluorophenyl)-3-methyl-1H-pyrazole
組成式:C10 H9 F N2
SMILES:Fc2ccc(c1cnnc1C)cc2
InChi:InChI=1S/C10H9FN2/c1-7-10(6-12-13-7)8-2-4-9(11)5-3-8/h2-6H,1H3,(H,12,13)
定義日:2014-02-27
最終更新日:2014-09-05
公開日:2014-04-02
識別子（ID）:4-(4-fluorophenyl)-3-methyl-1H-pyrazole
21O
21O
表記:{(1R)-3-oxo-1-phenyl-3-[4-(trifluoromethyl)phenyl]propyl}propanedioic acid
組成式:C19 H15 F3 O5
SMILES:FC(F)(F)c2ccc(C(=O)CC(c1ccccc1)C(C(=O)O)C(=O)O)cc2
InChi:InChI=1S/C19H15F3O5/c20-19(21,22)13-8-6-12(7-9-13)15(23)10-14(11-4-2-1-3-5-11)16(17(24)25)18(26)27/h1-9,14,16H,10H2,(H,24,25)(H,26,27)/t14-/m0/s1
定義日:2012-05-30
最終更新日:2014-09-05
公開日:2012-09-28
識別子（ID）:{(1R)-3-oxo-1-phenyl-3-[4-(trifluoromethyl)phenyl]propyl}propanedioic acid
KEE
KEE
表記:(1R,2R,3R)-2-[4-(1,3-oxazol-5-yl)phenyl]-N-oxidanyl-3-phenyl-cyclopropane-1-carboxamide
組成式:C19 H16 N2 O3
SMILES:O=C(NO)C4C(c1ccccc1)C4c3ccc(c2ocnc2)cc3
InChi:InChI=1S/C19H16N2O3/c22-19(21-23)18-16(13-4-2-1-3-5-13)17(18)14-8-6-12(7-9-14)15-10-20-11-24-15/h1-11,16-18,23H,(H,21,22)/t16-,17-,18-/m1/s1
定義日:2013-10-17
最終更新日:2014-09-05
公開日:2013-12-11
識別子（ID）:(1R,2R,3R)-N-hydroxy-2-[4-(1,3-oxazol-5-yl)phenyl]-3-phenylcyclopropanecarboxamide
MJF
MJF
表記:[(1R)-3-(4-chlorophenyl)-3-oxo-1-phenylpropyl]propanedioic acid
組成式:C18 H15 Cl O5
SMILES:O=C(c1ccc(Cl)cc1)CC(c2ccccc2)C(C(=O)O)C(=O)O
InChi:InChI=1S/C18H15ClO5/c19-13-8-6-12(7-9-13)15(20)10-14(11-4-2-1-3-5-11)16(17(21)22)18(23)24/h1-9,14,16H,10H2,(H,21,22)(H,23,24)/t14-/m0/s1
定義日:2012-05-30
最終更新日:2014-09-05
公開日:2012-09-28
識別子（ID）:[(1R)-3-(4-chlorophenyl)-3-oxo-1-phenylpropyl]propanedioic acid
AWF
AWF
表記:2-(5-(6-amino-5-((R)-1-(5-fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl)ethoxy)pyridin-3-yl)-4-methylthiazol-2-yl)propan-2-ol
組成式:C22 H23 F N6 O2 S
SMILES:Fc2cc(c(n1nccn1)cc2)C(Oc4cc(c3sc(nc3C)C(O)(C)C)cnc4N)C
InChi:InChI=1S/C22H23FN6O2S/c1-12-19(32-21(28-12)22(3,4)30)14-9-18(20(24)25-11-14)31-13(2)16-10-15(23)5-6-17(16)29-26-7-8-27-29/h5-11,13,30H,1-4H3,(H2,24,25)/t13-/m1/s1
定義日:2013-10-28
最終更新日:2014-09-05
公開日:2014-01-29
識別子（ID）:2-[5-(6-amino-5-{(1R)-1-[5-fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl]ethoxy}pyridin-3-yl)-4-methyl-1,3-thiazol-2-yl]propan-2-ol
4WC
4WC
表記:(S)-CYCLOHEXYL LACTIC ACID
組成式:C9 H16 O3
SMILES:O=C(O)C(O)CC1CCCCC1
InChi:InChI=1S/C9H16O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h7-8,10H,1-6H2,(H,11,12)/t8-/m0/s1
定義日:2013-08-09
最終更新日:2014-09-05
公開日:2014-08-20
識別子（ID）:(2S)-3-cyclohexyl-2-hydroxypropanoic acid
534
534
表記:5-{3-[(4-{3-[4-(1-methylethyl)phenyl]pyrazin-2-yl}piperazin-1-yl)sulfonyl]phenyl}pyrimidin-2-amine
組成式:C27 H29 N7 O2 S
SMILES:O=S(=O)(c2cc(c1cnc(nc1)N)ccc2)N5CCN(c3nccnc3c4ccc(cc4)C(C)C)CC5
InChi:InChI=1S/C27H29N7O2S/c1-19(2)20-6-8-21(9-7-20)25-26(30-11-10-29-25)33-12-14-34(15-13-33)37(35,36)24-5-3-4-22(16-24)23-17-31-27(28)32-18-23/h3-11,16-19H,12-15H2,1-2H3,(H2,28,31,32)
定義日:2012-03-22
最終更新日:2014-09-05
識別子（ID）:5-{3-[(4-{3-[4-(propan-2-yl)phenyl]pyrazin-2-yl}piperazin-1-yl)sulfonyl]phenyl}pyrimidin-2-amine

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