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5PD
5PD
表記:(R)-3-hydroxy-4-((3-((2-mercaptoethyl)amino)-3-oxopropyl)amino)-2,2-dimethyl-4-oxobutyl hydrogen phosphonate
組成式:C11 H23 N2 O6 P S
SMILES:CC(C)(CO[PH](O)=O)[CH](O)C(=O)NCCC(=O)NCCS
InChi:InChI=1S/C11H23N2O6PS/c1-11(2,7-19-20(17)18)9(15)10(16)13-4-3-8(14)12-5-6-21/h9,15,20-21H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H,17,18)/t9-/m0/s1
定義日:2015-11-04
最終更新日:2016-10-14
公開日:2016-10-19
識別子（ID）:[(3~{R})-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-(2-sulfanylethylamino)propyl]amino]butoxy]phosphinic acid
5QQ
5QQ
表記:6-[bis(fluoranyl)-[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline
組成式:C20 H11 F3 N6
SMILES:Fc1ccc(cc1)c2cnc3nnc(n3n2)C(F)(F)c4ccc5ncccc5c4
InChi:InChI=1S/C20H11F3N6/c21-15-6-3-12(4-7-15)17-11-25-19-27-26-18(29(19)28-17)20(22,23)14-5-8-16-13(10-14)2-1-9-24-16/h1-11H
定義日:2015-11-11
最終更新日:2016-10-14
公開日:2016-10-19
識別子（ID）:6-[bis(fluoranyl)-[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline
PKZ
PKZ
表記:Palmitoyl-CoA
組成式:C37 H66 N7 O17 P3 S
SMILES:C(CC(SCCNC(CCNC(C(C(C)(COP(OP(OCC3C(C(C(n2c1ncnc(c1nc2)N)O3)O)OP(O)(O)=O)(=O)O)(O)=O)C)O)=O)=O)=O)CCCCCCCCCCCCC
InChi:InChI=1S/C37H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h24-26,30-32,36,47-48H,4-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/t26-,30-,31-,32+,36-/m1/s1
定義日:2015-09-29
最終更新日:2016-10-12
公開日:2016-08-31
識別子（ID）:S-{(3R,5S,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} hexadecanethioate (non-preferred name)
T8G
T8G
表記:(2~{S},3~{R},4~{R})-4-(2-cyclohexyloxy-2-oxidanylidene-ethyl)sulfanyl-3-methyl-2-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid
組成式:C18 H27 N O6 S
SMILES:C[CH](O)[CH](C=O)[CH]1N=C([CH](SCC(=O)OC2CCCCC2)[CH]1C)C(O)=O
InChi:InChI=1S/C18H27NO6S/c1-10-15(13(8-20)11(2)21)19-16(18(23)24)17(10)26-9-14(22)25-12-6-4-3-5-7-12/h8,10-13,15,17,21H,3-7,9H2,1-2H3,(H,23,24)/t10-,11-,13-,15-,17-/m1/s1
定義日:2015-09-30
最終更新日:2016-10-07
公開日:2016-10-12
識別子（ID）:(2~{S},3~{R},4~{R})-4-(2-cyclohexyloxy-2-oxidanylidene-ethyl)sulfanyl-3-methyl-2-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid
71W
71W
表記:(1S,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-1,2,3,3a,6,6a-hexahydropentalen-1-ol
組成式:C28 H34 O
SMILES:OC1CCC2(C1CC(CCCCCC)=C2c3ccccc3)/C(c4ccccc4)=C
InChi:InChI=1S/C28H34O/c1-3-4-5-8-17-24-20-25-26(29)18-19-28(25,21(2)22-13-9-6-10-14-22)27(24)23-15-11-7-12-16-23/h6-7,9-16,25-26,29H,2-5,8,17-20H2,1H3/t25-,26-,28-/m0/s1
定義日:2016-08-15
最終更新日:2016-10-07
公開日:2016-10-12
識別子（ID）:(1S,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-1,2,3,3a,6,6a-hexahydropentalen-1-ol
76M
76M
表記:[(2~{S},5~{R})-1-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]-5-azaniumyl-6-oxidanyl-6-oxidanylidene-hexan-2-yl]-(2-methylpropyl)azanium
組成式:C19 H33 N7 O5
SMILES:CC(C)C[NH2+][CH](CC[CH]([NH3+])C(O)=O)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
InChi:InChI=1S/C19H31N7O5/c1-9(2)6-22-10(3-4-11(20)19(29)30)5-12-14(27)15(28)18(31-12)26-8-25-13-16(21)23-7-24-17(13)26/h7-12,14-15,18,22,27-28H,3-6,20H2,1-2H3,(H,29,30)(H2,21,23,24)/p+2/t10-,11+,12+,14+,15+,18+/m0/s1
定義日:2016-09-06
最終更新日:2016-10-07
公開日:2016-10-12
識別子（ID）:[(2~{S},5~{R})-1-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]-5-azaniumyl-6-oxidanyl-6-oxidanylidene-hexan-2-yl]-(2-methylpropyl)azanium
77X
77X
表記:1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one
組成式:C15 H17 N3 O
SMILES:CCC(=O)N1CCc2[nH]nc(c2C1)c3ccccc3
InChi:InChI=1S/C15H17N3O/c1-2-14(19)18-9-8-13-12(10-18)15(17-16-13)11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H,16,17)
定義日:2016-09-12
最終更新日:2016-10-07
公開日:2016-10-12
識別子（ID）:1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one
7A9
7A9
表記:palonosetron
組成式:C19 H24 N2 O
SMILES:O=C1N(C[CH]2CCCc3cccc1c23)[CH]4CN5CCC4CC5
InChi:InChI=1S/C19H24N2O/c22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-21(19)17-12-20-9-7-13(17)8-10-20/h2,4,6,13,15,17H,1,3,5,7-12H2/t15-,17+/m0/s1
定義日:2016-09-21
最終更新日:2016-10-07
公開日:2016-10-12
識別子（ID）:(3~{a}~{R})-2-[(3~{S})-1-azabicyclo[2.2.2]octan-3-yl]-3~{a},4,5,6-tetrahydro-3~{H}-benzo[de]isoquinolin-1-one
MLJ
MLJ
表記:~{N}-[3-oxidanylidene-3-[[(1~{R})-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propyl]-4-(trifluoromethyloxy)benzamide
組成式:C21 H21 F3 N2 O3
SMILES:FC(F)(F)Oc1ccc(cc1)C(=O)NCCC(=O)N[CH]2CCCc3ccccc23
InChi:InChI=1S/C21H21F3N2O3/c22-21(23,24)29-16-10-8-15(9-11-16)20(28)25-13-12-19(27)26-18-7-3-5-14-4-1-2-6-17(14)18/h1-2,4,6,8-11,18H,3,5,7,12-13H2,(H,25,28)(H,26,27)/t18-/m1/s1
定義日:2016-06-01
最終更新日:2016-10-07
公開日:2016-10-12
識別子（ID）:~{N}-[3-oxidanylidene-3-[[(1~{R})-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propyl]-4-(trifluoromethyloxy)benzamide
67N
67N
表記:6-methyl-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one
組成式:C8 H8 N2 O
SMILES:C=1c2c(C(=O)N(C=1)C)ncc2
InChi:InChI=1S/C8H8N2O/c1-10-5-3-6-2-4-9-7(6)8(10)11/h2-5,9H,1H3
定義日:2016-02-12
最終更新日:2016-10-07
公開日:2016-10-12
識別子（ID）:6-methyl-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one
69G
69G
表記:3-{6-[(2E)-but-2-en-1-yl]-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl}-N,N-dimethylbenzamide
組成式:C20 H21 N3 O2
SMILES:C(C=CC)N1C(c3c(C(=C1)c2cccc(c2)C(=O)N(C)C)ccn3)=O
InChi:InChI=1S/C20H21N3O2/c1-4-5-11-23-13-17(16-9-10-21-18(16)20(23)25)14-7-6-8-15(12-14)19(24)22(2)3/h4-10,12-13,21H,11H2,1-3H3/b5-4+
定義日:2016-02-19
最終更新日:2016-10-07
公開日:2016-10-12
識別子（ID）:3-{6-[(2E)-but-2-en-1-yl]-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl}-N,N-dimethylbenzamide
6JD
6JD
表記:4-(4-hydroxyphenyl)sulfonylphenol
組成式:C12 H10 O4 S
SMILES:Oc1ccc(cc1)[S](=O)(=O)c2ccc(O)cc2
InChi:InChI=1S/C12H10O4S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8,13-14H
定義日:2016-05-26
最終更新日:2016-10-07
公開日:2016-10-12
識別子（ID）:4-(4-hydroxyphenyl)sulfonylphenol
B9P
B9P
表記:1-biotinylpyrene
組成式:C26 H24 N2 O2 S
SMILES:O=C(CCCCC1C2C(CS1)NC(N2)=O)c3c5c6c(cc3)ccc4c6c(ccc4)cc5
InChi:InChI=1S/C26H24N2O2S/c29-21(6-1-2-7-22-25-20(14-31-22)27-26(30)28-25)18-12-10-17-9-8-15-4-3-5-16-11-13-19(18)24(17)23(15)16/h3-5,8-13,20,22,25H,1-2,6-7,14H2,(H2,27,28,30)/t20-,22-,25-/m0/s1
定義日:2016-03-15
最終更新日:2016-10-07
公開日:2016-10-12
識別子（ID）:(3aS,4S,6aR)-4-[5-oxo-5-(pyren-1-yl)pentyl]tetrahydro-1H-thieno[3,4-d]imidazol-2(3H)-one
RJW
RJW
表記:(1R,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-1,2,3,3a,6,6a-hexahydropentalen-1-ol
組成式:C28 H34 O
SMILES:OC1CCC2(C1CC(CCCCCC)=C2c3ccccc3)/C(c4ccccc4)=C
InChi:InChI=1S/C28H34O/c1-3-4-5-8-17-24-20-25-26(29)18-19-28(25,21(2)22-13-9-6-10-14-22)27(24)23-15-11-7-12-16-23/h6-7,9-16,25-26,29H,2-5,8,17-20H2,1H3/t25-,26+,28-/m0/s1
定義日:2016-07-29
最終更新日:2016-10-07
公開日:2016-10-12
識別子（ID）:(1R,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-1,2,3,3a,6,6a-hexahydropentalen-1-ol
6VX
6VX
表記:(1~{S})-2-(1,3-benzothiazol-2-ylamino)-2-oxidanylidene-1-phenyl-ethanesulfonic acid
組成式:C15 H12 N2 O4 S2
SMILES:O[S](=O)(=O)[CH](C(=O)Nc1sc2ccccc2n1)c3ccccc3
InChi:InChI=1S/C15H12N2O4S2/c18-14(13(23(19,20)21)10-6-2-1-3-7-10)17-15-16-11-8-4-5-9-12(11)22-15/h1-9,13H,(H,16,17,18)(H,19,20,21)/t13-/m0/s1
定義日:2016-07-07
最終更新日:2016-10-07
公開日:2016-10-12
識別子（ID）:(1~{S})-2-(1,3-benzothiazol-2-ylamino)-2-oxidanylidene-1-phenyl-ethanesulfonic acid
6VY
6VY
表記:(1~{S})-2-oxidanylidene-1-phenyl-2-phenylazanyl-ethanesulfonic acid
組成式:C14 H13 N O4 S
SMILES:O[S](=O)(=O)[CH](C(=O)Nc1ccccc1)c2ccccc2
InChi:InChI=1S/C14H13NO4S/c16-14(15-12-9-5-2-6-10-12)13(20(17,18)19)11-7-3-1-4-8-11/h1-10,13H,(H,15,16)(H,17,18,19)/t13-/m0/s1
定義日:2016-07-07
最終更新日:2016-10-07
公開日:2016-10-12
識別子（ID）:(1~{S})-2-oxidanylidene-1-phenyl-2-phenylazanyl-ethanesulfonic acid
6WJ
6WJ
表記:1-(cyclopropylmethyl)-6-[[(1-methylcyclopropyl)amino]-bis(oxidanyl)-$l^{4}-sulfanyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]quinazoline-2,4-dione
組成式:C21 H26 N4 O4 S2
SMILES:Cc1ncc(s1)CN2C(=O)c3cc(ccc3N(C2=O)CC4CC4)S(NC5(CC5)C)(O)O
InChi:InChI=1S/C21H26N4O4S2/c1-13-22-10-15(30-13)12-25-19(26)17-9-16(31(28,29)23-21(2)7-8-21)5-6-18(17)24(20(25)27)11-14-3-4-14/h5-6,9-10,14,23,28-29H,3-4,7-8,11-12H2,1-2H3
定義日:2016-07-11
最終更新日:2016-10-07
公開日:2016-10-12
識別子（ID）:1-(cyclopropylmethyl)-6-[[(1-methylcyclopropyl)amino]-bis(oxidanyl)-$l^{4}-sulfanyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]quinazoline-2,4-dione
D9P
D9P
表記:1-desthiobiotinylpyrene
組成式:C26 H26 N2 O2
SMILES:O=C(c1ccc4c2c1ccc3c2c(ccc3)cc4)CCCCCC5NC(NC5C)=O
InChi:InChI=1S/C26H26N2O2/c1-16-22(28-26(30)27-16)8-3-2-4-9-23(29)20-14-12-19-11-10-17-6-5-7-18-13-15-21(20)25(19)24(17)18/h5-7,10-16,22H,2-4,8-9H2,1H3,(H2,27,28,30)/t16-,22+/m0/s1
定義日:2016-03-15
最終更新日:2016-10-07
公開日:2016-10-12
識別子（ID）:(4S,5R)-4-methyl-5-[6-oxo-6-(pyren-1-yl)hexyl]imidazolidin-2-one
64C
64C
表記:1-ethylisochromeno[3,4-c]pyrazol-5(3H)-one
組成式:C12 H10 N2 O2
SMILES:c21c(nnc1OC(c3c2cccc3)=O)CC
InChi:InChI=1S/C12H10N2O2/c1-2-9-10-7-5-3-4-6-8(7)12(15)16-11(10)14-13-9/h3-6H,2H2,1H3,(H,13,14)
定義日:2016-01-25
最終更新日:2016-10-07
公開日:2016-10-12
識別子（ID）:1-ethylisochromeno[3,4-c]pyrazol-5(3H)-one
64E
64E
表記:1-propylisochromeno[3,4-c]pyrazol-5(3H)-one
組成式:C13 H12 N2 O2
SMILES:c12c(nnc1OC(c3c2cccc3)=O)CCC
InChi:InChI=1S/C13H12N2O2/c1-2-5-10-11-8-6-3-4-7-9(8)13(16)17-12(11)15-14-10/h3-4,6-7H,2,5H2,1H3,(H,14,15)
定義日:2016-01-25
最終更新日:2016-10-07
公開日:2016-10-12
識別子（ID）:1-propylisochromeno[3,4-c]pyrazol-5(3H)-one
64F
64F
表記:1-butylisochromeno[3,4-c]pyrazol-5(3H)-one
組成式:C14 H14 N2 O2
SMILES:c12c(nnc1OC(c3c2cccc3)=O)CCCC
InChi:InChI=1S/C14H14N2O2/c1-2-3-8-11-12-9-6-4-5-7-10(9)14(17)18-13(12)16-15-11/h4-7H,2-3,8H2,1H3,(H,15,16)
定義日:2016-01-25
最終更新日:2016-10-07
公開日:2016-10-12
識別子（ID）:1-butylisochromeno[3,4-c]pyrazol-5(3H)-one
5J5
5J5
表記:2-[(chloroacetyl)amino]-5-[(E)-(4-sulfophenyl)diazenyl]benzenesulfonic acid
組成式:C14 H12 Cl N3 O7 S2
SMILES:OS(c2cc(N=Nc1ccc(S(=O)(=O)O)cc1)ccc2NC(=O)CCl)(=O)=O
InChi:InChI=1S/C14H12ClN3O7S2/c15-8-14(19)16-12-6-3-10(7-13(12)27(23,24)25)18-17-9-1-4-11(5-2-9)26(20,21)22/h1-7H,8H2,(H,16,19)(H,20,21,22)(H,23,24,25)/b18-17+
定義日:2015-09-29
最終更新日:2016-10-07
公開日:2016-10-12
識別子（ID）:2-[(chloroacetyl)amino]-5-[(E)-(4-sulfophenyl)diazenyl]benzenesulfonic acid
5KL
5KL
表記:(2E)-3-(dimethylamino)-1-(2-hydroxyphenyl)prop-2-en-1-one
組成式:C11 H13 N O2
SMILES:CN(C=CC(=O)c1c(cccc1)O)C
InChi:InChI=1S/C11H13NO2/c1-12(2)8-7-11(14)9-5-3-4-6-10(9)13/h3-8,13H,1-2H3/b8-7+
定義日:2015-10-12
最終更新日:2016-10-07
公開日:2016-10-12
識別子（ID）:(2E)-3-(dimethylamino)-1-(2-hydroxyphenyl)prop-2-en-1-one
DQP
DQP
表記:{5-chloro-2-[(pentabromobenzyl)carbamoyl]phenoxy}acetic acid
組成式:C16 H9 Br5 Cl N O4
SMILES:Brc1c(c(Br)c(Br)c(Br)c1Br)CNC(=O)c2ccc(Cl)cc2OCC(=O)O
InChi:InChI=1S/C16H9Br5ClNO4/c17-11-8(12(18)14(20)15(21)13(11)19)4-23-16(26)7-2-1-6(22)3-9(7)27-5-10(24)25/h1-3H,4-5H2,(H,23,26)(H,24,25)
定義日:2015-01-15
最終更新日:2016-10-07
公開日:2016-10-12
識別子（ID）:{5-chloro-2-[(pentabromobenzyl)carbamoyl]phenoxy}acetic acid
GVX
GVX
表記:L-gamma-glutamyl-S-[(2-phenylethyl)carbamothioyl]-L-cysteinylglycine
組成式:C19 H26 N4 O6 S2
SMILES:OC(C(CCC(=O)NC(C(=O)NCC(O)=O)CSC(=S)NCCc1ccccc1)N)=O
InChi:InChI=1S/C19H26N4O6S2/c20-13(18(28)29)6-7-15(24)23-14(17(27)22-10-16(25)26)11-31-19(30)21-9-8-12-4-2-1-3-5-12/h1-5,13-14H,6-11,20H2,(H,21,30)(H,22,27)(H,23,24)(H,25,26)(H,28,29)/t13-,14-/m0/s1
定義日:2016-05-05
最終更新日:2016-10-07
公開日:2016-10-12
識別子（ID）:L-gamma-glutamyl-S-[(2-phenylethyl)carbamothioyl]-L-cysteinylglycine

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