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SZC
SZC
表記:N-cyclopentyl-2-[4-(trifluoromethyl)phenyl]-3H-benzimidazole-4-sulfonamide
組成式:C19 H18 F3 N3 O2 S
SMILES:FC(F)(F)c1ccc(cc1)c2[nH]c3c(cccc3[S](=O)(=O)NC4CCCC4)n2
InChi:InChI=1S/C19H18F3N3O2S/c20-19(21,22)13-10-8-12(9-11-13)18-23-15-6-3-7-16(17(15)24-18)28(26,27)25-14-4-1-2-5-14/h3,6-11,14,25H,1-2,4-5H2,(H,23,24)
定義日:2015-11-26
最終更新日:2016-02-26
公開日:2016-03-02
識別子（ID）:N-cyclopentyl-2-[4-(trifluoromethyl)phenyl]-3H-benzimidazole-4-sulfonamide
XBZ
XBZ
表記:1,2,4-trimethylbenzene
組成式:C9 H12
SMILES:c1c(ccc(c1C)C)C
InChi:InChI=1S/C9H12/c1-7-4-5-8(2)9(3)6-7/h4-6H,1-3H3
定義日:2014-11-11
最終更新日:2016-02-26
公開日:2016-03-02
識別子（ID）:1,2,4-trimethylbenzene
J4K
J4K
表記:5-[(4-chloranylphenoxy)methyl]-1H-1,2,3,4-tetrazole
組成式:C8 H7 Cl N4 O
SMILES:Clc1ccc(OCc2[nH]nnn2)cc1
InChi:InChI=1S/C8H7ClN4O/c9-6-1-3-7(4-2-6)14-5-8-10-12-13-11-8/h1-4H,5H2,(H,10,11,12,13)
定義日:2015-10-29
最終更新日:2016-02-26
公開日:2016-03-02
識別子（ID）:5-[(4-chloranylphenoxy)methyl]-1H-1,2,3,4-tetrazole
JB6
JB6
表記:(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[2-[[(2S)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-sulfanyl-phosphoryl]oxy-2-oxidanyl-propoxy]-sulfanyl-phosphoryl]oxyethyl]oxolane-3,4-diol
組成式:C24 H34 N10 O13 P2 S2
SMILES:Nc1ncnc2n(cnc12)[CH]3O[CH](CCO[P](S)(=O)OC[CH](O)CO[P](S)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)[CH](O)[CH]3O
InChi:InChI=1S/C24H34N10O13P2S2/c25-19-13-21(29-6-27-19)33(8-31-13)23-17(38)15(36)11(46-23)1-2-42-48(40,50)43-3-10(35)4-44-49(41,51)45-5-12-16(37)18(39)24(47-12)34-9-32-14-20(26)28-7-30-22(14)34/h6-12,15-18,23-24,35-39H,1-5H2,(H,40,50)(H,41,51)(H2,25,27,29)(H2,26,28,30)/t10-,11+,12+,15+,16+,17+,18+,23+,24+,48+,49-/m0/s1
定義日:2015-04-30
最終更新日:2016-02-26
公開日:2016-03-02
識別子（ID）:(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[2-[[(2S)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-sulfanyl-phosphoryl]oxy-2-oxidanyl-propoxy]-sulfanyl-phosphoryl]oxyethyl]oxolane-3,4-diol
JJB
JJB
表記:N-(benzylsulfonyl)-4-propoxy-3-({[4-(pyrimidin-2-yl)benzoyl]amino}methyl)benzamide
組成式:C29 H28 N4 O5 S
SMILES:O=S(=O)(NC(c3cc(CNC(c1ccc(cc1)c2ncccn2)=O)c(OCCC)cc3)=O)Cc4ccccc4
InChi:InChI=1S/C29H28N4O5S/c1-2-17-38-26-14-13-24(29(35)33-39(36,37)20-21-7-4-3-5-8-21)18-25(26)19-32-28(34)23-11-9-22(10-12-23)27-30-15-6-16-31-27/h3-16,18H,2,17,19-20H2,1H3,(H,32,34)(H,33,35)
定義日:2015-03-25
最終更新日:2016-02-26
公開日:2016-03-02
識別子（ID）:N-(benzylsulfonyl)-4-propoxy-3-({[4-(pyrimidin-2-yl)benzoyl]amino}methyl)benzamide
A2H
A2H
表記:4-Chloro-3-aminomethyl-7-[ethoxy]-3H-benzo[C][1,2]oxaborol-1-ol modified adenosine
組成式:C20 H22 B Cl N6 O9 P
SMILES:CCOc1ccc(Cl)c2[CH](CN)O[B-]3(O[CH]4[CH](CO[P]([O-])([O-])=O)O[CH]([CH]4O3)n5cnc6c(N)ncnc56)c12
InChi:InChI=1S/C20H24BClN6O9P/c1-2-32-10-4-3-9(22)13-11(5-23)35-21(14(10)13)36-16-12(6-33-38(29,30)31)34-20(17(16)37-21)28-8-27-15-18(24)25-7-26-19(15)28/h3-4,7-8,11-12,16-17,20H,2,5-6,23H2,1H3,(H2,24,25,26)(H2,29,30,31)/q-1/p-2/t11-,12-,16-,17-,20-,21+/m1/s1
定義日:2015-02-03
最終更新日:2016-02-26
公開日:2016-03-02
識別子（ID）:[(1S,5R,6R,7'S,8R)-7'-(aminomethyl)-6-(6-aminopurin-9-yl)-5'-chloranyl-2'-ethoxy-spiro[2,4,7-trioxa-3-boranuidabicyclo[3.3.0]octane-3,9'-8-oxa-9-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]-8-yl]methyl phosphate
A52
A52
表記:3-AMINOMETHYL-7-(ETHOXY)-3H-BENZO[C][1,2]OXABOROL-1-OL modified adenosine
組成式:C20 H23 B N6 O9 P
SMILES:CCOc1cccc2[CH](CN)O[B-]3(O[CH]4[CH](CO[P]([O-])([O-])=O)O[CH]([CH]4O3)n5cnc6c(N)ncnc56)c12
InChi:InChI=1S/C20H25BN6O9P/c1-2-31-11-5-3-4-10-12(6-22)34-21(14(10)11)35-16-13(7-32-37(28,29)30)33-20(17(16)36-21)27-9-26-15-18(23)24-8-25-19(15)27/h3-5,8-9,12-13,16-17,20H,2,6-7,22H2,1H3,(H2,23,24,25)(H2,28,29,30)/q-1/p-2/t12-,13-,16-,17-,20-,21+/m1/s1
定義日:2015-02-03
最終更新日:2016-02-26
公開日:2016-03-02
識別子（ID）:[(1S,5R,6R,7'S,8R)-7'-(aminomethyl)-6-(6-aminopurin-9-yl)-2'-ethoxy-spiro[2,4,7-trioxa-3-boranuidabicyclo[3.3.0]octane-3,9'-8-oxa-9-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]-8-yl]methyl phosphate
68F
68F
表記:(2S,3S,4R,5S,2'S,3'S,4'R,5'S)-2,2'-(butane-1,4-diyl)bis(5-methylpyrrolidine-3,4-diol)
組成式:C14 H28 N2 O4
SMILES:OC1C(NC(C1O)C)CCCCC2NC(C)C(O)C2O
InChi:InChI=1S/C14H28N2O4/c1-7-11(17)13(19)9(15-7)5-3-4-6-10-14(20)12(18)8(2)16-10/h7-20H,3-6H2,1-2H3/t7-,8-,9-,10-,11+,12+,13-,14-/m0/s1
定義日:2016-02-17
最終更新日:2016-02-26
公開日:2016-03-02
識別子（ID）:(2S,3S,4R,5S,2'S,3'S,4'R,5'S)-2,2'-(butane-1,4-diyl)bis(5-methylpyrrolidine-3,4-diol)
6J5
6J5
表記:5-[(2-chloranylphenoxy)methyl]-1H-1,2,3,4-tetrazole
組成式:C8 H7 Cl N4 O
SMILES:Clc1ccccc1OCc2[nH]nnn2
InChi:InChI=1S/C8H7ClN4O/c9-6-3-1-2-4-7(6)14-5-8-10-12-13-11-8/h1-4H,5H2,(H,10,11,12,13)
定義日:2015-10-29
最終更新日:2016-02-26
公開日:2016-03-02
識別子（ID）:5-[(2-chloranylphenoxy)methyl]-1H-1,2,3,4-tetrazole
RNE
RNE
表記:(2~{E},4~{E},6~{E},8~{E})-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine
組成式:C20 H31 N
SMILES:CC(=CCN)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
InChi:InChI=1S/C20H31N/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13H,7,10,14-15,21H2,1-5H3/b9-6+,12-11+,16-8+,17-13+
定義日:2016-01-05
最終更新日:2016-02-26
公開日:2016-03-02
識別子（ID）:(2~{E},4~{E},6~{E},8~{E})-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine
6ZX
6ZX
表記:(E)-3-(4-chlorophenyl)but-2-enoic acid
組成式:C10 H9 Cl O2
SMILES:CC(=CC(O)=O)c1ccc(Cl)cc1
InChi:InChI=1S/C10H9ClO2/c1-7(6-10(12)13)8-2-4-9(11)5-3-8/h2-6H,1H3,(H,12,13)/b7-6+
定義日:2015-10-28
最終更新日:2016-02-26
公開日:2016-03-02
識別子（ID）:(E)-3-(4-chlorophenyl)but-2-enoic acid
5WK
5WK
表記:2-[5-[1,1,2,2-tetrakis(fluoranyl)ethyl]-1~{H}-pyrazol-3-yl]phenol
組成式:C11 H8 F4 N2 O
SMILES:Oc1ccccc1c2cc([nH]n2)C(F)(F)C(F)F
InChi:InChI=1S/C11H8F4N2O/c12-10(13)11(14,15)9-5-7(16-17-9)6-3-1-2-4-8(6)18/h1-5,10,18H,(H,16,17)
定義日:2015-12-15
最終更新日:2016-02-26
公開日:2016-03-02
識別子（ID）:2-[5-[1,1,2,2-tetrakis(fluoranyl)ethyl]-1~{H}-pyrazol-3-yl]phenol
5WL
5WL
表記:6-chloranyl-~{N}-methylsulfonyl-3-(3-naphthalen-1-yloxypropyl)-1~{H}-indole-2-carboxamide
組成式:C23 H21 Cl N2 O4 S
SMILES:C[S](=O)(=O)NC(=O)c1[nH]c2cc(Cl)ccc2c1CCCOc3cccc4ccccc34
InChi:InChI=1S/C23H21ClN2O4S/c1-31(28,29)26-23(27)22-19(18-12-11-16(24)14-20(18)25-22)9-5-13-30-21-10-4-7-15-6-2-3-8-17(15)21/h2-4,6-8,10-12,14,25H,5,9,13H2,1H3,(H,26,27)
定義日:2015-12-15
最終更新日:2016-02-26
公開日:2016-03-02
識別子（ID）:6-chloranyl-~{N}-methylsulfonyl-3-(3-naphthalen-1-yloxypropyl)-1~{H}-indole-2-carboxamide
5X2
5X2
表記:3-[3-(4-chloranyl-3,5-dimethyl-phenoxy)propyl]-~{N}-(phenylsulfonyl)-1~{H}-indole-2-carboxamide
組成式:C26 H25 Cl N2 O4 S
SMILES:Cc1cc(OCCCc2c([nH]c3ccccc23)C(=O)N[S](=O)(=O)c4ccccc4)cc(C)c1Cl
InChi:InChI=1S/C26H25ClN2O4S/c1-17-15-19(16-18(2)24(17)27)33-14-8-12-22-21-11-6-7-13-23(21)28-25(22)26(30)29-34(31,32)20-9-4-3-5-10-20/h3-7,9-11,13,15-16,28H,8,12,14H2,1-2H3,(H,29,30)
定義日:2015-12-17
最終更新日:2016-02-26
公開日:2016-03-02
識別子（ID）:3-[3-(4-chloranyl-3,5-dimethyl-phenoxy)propyl]-~{N}-(phenylsulfonyl)-1~{H}-indole-2-carboxamide
5X3
5X3
表記:5-[[6-chloranyl-3-[3-(4-chloranyl-3,5-dimethyl-phenoxy)propyl]-7-(3,5-dimethyl-1~{H}-pyrazol-4-yl)-1~{H}-indol-2-yl]carbonylsulfamoyl]furan-2-carboxylic acid
組成式:C30 H28 Cl2 N4 O7 S
SMILES:Cc1[nH]nc(C)c1c2c(Cl)ccc3c(CCCOc4cc(C)c(Cl)c(C)c4)c([nH]c23)C(=O)N[S](=O)(=O)c5oc(cc5)C(O)=O
InChi:InChI=1S/C30H28Cl2N4O7S/c1-14-12-18(13-15(2)26(14)32)42-11-5-6-19-20-7-8-21(31)25(24-16(3)34-35-17(24)4)27(20)33-28(19)29(37)36-44(40,41)23-10-9-22(43-23)30(38)39/h7-10,12-13,33H,5-6,11H2,1-4H3,(H,34,35)(H,36,37)(H,38,39)
定義日:2015-12-17
最終更新日:2016-02-26
公開日:2016-03-02
識別子（ID）:5-[[6-chloranyl-3-[3-(4-chloranyl-3,5-dimethyl-phenoxy)propyl]-7-(3,5-dimethyl-1~{H}-pyrazol-4-yl)-1~{H}-indol-2-yl]carbonylsulfamoyl]furan-2-carboxylic acid
5XN
5XN
表記:(1S)-1-carboxy-2-(5-{2-[(3-chlorophenyl)methyl]-2H-tetrazol-5-yl}-3-oxo-2,3-dihydro-1,2-oxazol-4-yl)ethan-1-aminium
組成式:C14 H14 Cl N6 O4
SMILES:C=1(C(NOC=1c2nnn(n2)Cc3cc(ccc3)Cl)=O)CC([NH3+])C(=O)O
InChi:InChI=1S/C14H13ClN6O4/c15-8-3-1-2-7(4-8)6-21-18-12(17-20-21)11-9(13(22)19-25-11)5-10(16)14(23)24/h1-4,10H,5-6,16H2,(H,19,22)(H,23,24)/p+1/t10-/m0/s1
定義日:2015-12-22
最終更新日:2016-02-26
公開日:2016-03-02
識別子（ID）:(1S)-1-carboxy-2-(5-{2-[(3-chlorophenyl)methyl]-2H-tetrazol-5-yl}-3-oxo-2,3-dihydro-1,2-oxazol-4-yl)ethan-1-aminium
5XO
5XO
表記:(S)-2-Amino-3-(5-(2-(3-methylbenzyl)-2H-tetrazol-5-yl)-3-hydroxyisoxazol-4-yl)propanoic acid
組成式:C15 H16 N6 O4
SMILES:C=1(C(NOC=1c2nnn(n2)Cc3cc(ccc3)C)=O)CC(N)C(=O)O
InChi:InChI=1S/C15H16N6O4/c1-8-3-2-4-9(5-8)7-21-18-13(17-20-21)12-10(14(22)19-25-12)6-11(16)15(23)24/h2-5,11H,6-7,16H2,1H3,(H,19,22)(H,23,24)/t11-/m0/s1
定義日:2015-12-22
最終更新日:2016-02-26
公開日:2016-03-02
識別子（ID）:3-{5-[2-(3-methylbenzyl)-2H-tetrazol-5-yl]-3-oxo-2,3-dihydro-1,2-oxazol-4-yl}-L-alanine
5XP
5XP
表記:(2~{S})-3-[5-[2-[[3-(aminomethyl)phenyl]methyl]-1,2,3,4-tetrazol-5-yl]-3-oxidanyl-1,2-oxazol-4-yl]-2-azanyl-propanoic acid
組成式:C15 H17 N7 O4
SMILES:NCc1cccc(Cn2nnc(n2)c3onc(O)c3C[CH](N)C(O)=O)c1
InChi:InChI=1S/C15H17N7O4/c16-6-8-2-1-3-9(4-8)7-22-19-13(18-21-22)12-10(14(23)20-26-12)5-11(17)15(24)25/h1-4,11H,5-7,16-17H2,(H,20,23)(H,24,25)/t11-/m0/s1
定義日:2015-12-22
最終更新日:2016-02-26
公開日:2016-03-02
識別子（ID）:(2~{S})-3-[5-[2-[[3-(aminomethyl)phenyl]methyl]-1,2,3,4-tetrazol-5-yl]-3-oxidanyl-1,2-oxazol-4-yl]-2-azanyl-propanoic acid
61G
61G
表記:2-methylbuta-1,3-diene
組成式:C5 H8
SMILES:CC(=C)[C@H]=C
InChi:InChI=1S/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3
定義日:2016-01-13
最終更新日:2016-02-26
公開日:2016-03-02
識別子（ID）:2-methylbuta-1,3-diene
61H
61H
表記:(1R)-1,4-anhydro-2-deoxy-5-O-[(S)-hydroxy(oxido)-lambda~5~-phosphanyl]-1-phenanthren-2-yl-D-erythro-pentitol
組成式:C19 H19 O5 P
SMILES:P(=O)(O)OCC4OC(c3cc2ccc1ccccc1c2cc3)CC4O
InChi:InChI=1S/C19H19O5P/c20-17-10-18(24-19(17)11-23-25(21)22)14-7-8-16-13(9-14)6-5-12-3-1-2-4-15(12)16/h1-9,17-20,25H,10-11H2,(H,21,22)/t17-,18+,19+/m0/s1
定義日:2016-01-13
最終更新日:2016-02-26
公開日:2016-03-02
識別子（ID）:(1R)-1,4-anhydro-2-deoxy-5-O-[(S)-hydroxy(oxido)-lambda~5~-phosphanyl]-1-phenanthren-2-yl-D-erythro-pentitol
65U
65U
表記:5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide
組成式:C21 H19 N3 O4
SMILES:c1(ccccc1)Cc4cc(C(NC3COc2ccccc2N(C)C3=O)=O)no4
InChi:InChI=1S/C21H19N3O4/c1-24-18-9-5-6-10-19(18)27-13-17(21(24)26)22-20(25)16-12-15(28-23-16)11-14-7-3-2-4-8-14/h2-10,12,17H,11,13H2,1H3,(H,22,25)/t17-/m0/s1
定義日:2016-02-01
最終更新日:2016-02-26
公開日:2016-03-02
識別子（ID）:5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide
4LQ
4LQ
表記:3-[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]-N-naphthalen-1-yl-propanamide
組成式:C25 H32 N4 O
SMILES:CCn1c(CCC2CCCCC2)nnc1CCC(=O)Nc3cccc4ccccc34
InChi:InChI=1S/C25H32N4O/c1-2-29-23(16-15-19-9-4-3-5-10-19)27-28-24(29)17-18-25(30)26-22-14-8-12-20-11-6-7-13-21(20)22/h6-8,11-14,19H,2-5,9-10,15-18H2,1H3,(H,26,30)
定義日:2015-08-25
最終更新日:2016-02-26
公開日:2016-03-02
識別子（ID）:3-[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]-N-naphthalen-1-yl-propanamide
5N8
5N8
表記:4-[bis(fluoranyl)-[3-[[(6~{S})-6-methyl-3-(trifluoromethyl)-6,8-dihydro-5~{H}-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]carbonyl]phenyl]methyl]-2~{H}-phthalazin-1-one
組成式:C23 H17 F5 N6 O2
SMILES:C[CH]1Cn2c(CN1C(=O)c3cccc(c3)C(F)(F)C4=NNC(=O)c5ccccc45)nnc2C(F)(F)F
InChi:InChI=1S/C23H17F5N6O2/c1-12-10-34-17(29-32-21(34)23(26,27)28)11-33(12)20(36)13-5-4-6-14(9-13)22(24,25)18-15-7-2-3-8-16(15)19(35)31-30-18/h2-9,12H,10-11H2,1H3,(H,31,35)/t12-/m0/s1
定義日:2015-10-27
最終更新日:2016-02-26
公開日:2016-03-02
識別子（ID）:4-[bis(fluoranyl)-[3-[[(6~{S})-6-methyl-3-(trifluoromethyl)-6,8-dihydro-5~{H}-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]carbonyl]phenyl]methyl]-2~{H}-phthalazin-1-one
5O6
5O6
表記:(~{E})-3-(4-methoxyphenyl)but-2-enoic acid
組成式:C11 H12 O3
SMILES:COc1ccc(cc1)C(C)=CC(O)=O
InChi:InChI=1S/C11H12O3/c1-8(7-11(12)13)9-3-5-10(14-2)6-4-9/h3-7H,1-2H3,(H,12,13)/b8-7+
定義日:2015-10-29
最終更新日:2016-02-26
公開日:2016-03-02
識別子（ID）:(~{E})-3-(4-methoxyphenyl)but-2-enoic acid
5OO
5OO
表記:(~{E})-3-(2,4-dichlorophenyl)prop-2-enoic acid
組成式:C9 H6 Cl2 O2
SMILES:OC(=O)C=Cc1ccc(Cl)cc1Cl
InChi:InChI=1S/C9H6Cl2O2/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1-5H,(H,12,13)/b4-2+
定義日:2015-10-30
最終更新日:2016-02-26
公開日:2016-03-02
識別子（ID）:(~{E})-3-(2,4-dichlorophenyl)prop-2-enoic acid

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件を2024-10-09に公開中

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