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4BT
4BT
表記:2-{2-[4-(2-CARBAMIMIDOYLSULFANYL-ETHYL)-PHENYL]-ETHYL}-ISOTHIOUREA
組成式:C12 H18 N4 S2
SMILES:S(C(=[N@H])N)CCc1ccc(cc1)CCSC(=[N@H])N
InChi:InChI=1S/C12H18N4S2/c13-11(14)17-7-5-9-1-2-10(4-3-9)6-8-18-12(15)16/h1-4H,5-8H2,(H3,13,14)(H3,15,16)
別名:S,S'-(1,4-PHENYLENE-BIS(1,2-ETHANEDIYL))BIS-ISOTHIOUREA
定義日:1999-09-23
最終更新日:2020-06-17
識別子（ID）:benzene-1,4-diyldiethane-2,1-diyl bis(imidothiocarbamate)
8VY
8VY
表記:1,3-bis(bromomethyl)benzene
組成式:C8 H8 Br2
SMILES:BrCc1cccc(CBr)c1
InChi:InChI=1S/C8H8Br2/c9-5-7-2-1-3-8(4-7)6-10/h1-4H,5-6H2
別名:alpha,alpha'-dibromo-m-xylene
定義日:2017-03-08
最終更新日:2020-06-17
公開日:2017-07-19
識別子（ID）:1,3-bis(bromomethyl)benzene
946
946
表記:4-[(1~{R})-2-(naphthalen-2-ylmethylamino)-1-oxidanyl-ethyl]benzene-1,2-diol
組成式:C19 H19 N O3
SMILES:O[CH](CNCc1ccc2ccccc2c1)c3ccc(O)c(O)c3
InChi:InChI=1S/C19H19NO3/c21-17-8-7-16(10-18(17)22)19(23)12-20-11-13-5-6-14-3-1-2-4-15(14)9-13/h1-10,19-23H,11-12H2/t19-/m0/s1
別名:(1-(3,4-dihydroxyphenyl)-2-((naphthalen-1-ylmethyl)amino)ethan-1-one
定義日:2017-12-13
最終更新日:2020-06-17
公開日:2018-11-21
識別子（ID）:4-[(1~{R})-2-(naphthalen-2-ylmethylamino)-1-oxidanyl-ethyl]benzene-1,2-diol
972
972
表記:2-{5-[AMINO(IMINIO)METHYL]-6-CHLORO-1H-BENZIMIDAZOL-2-YL}-6-ISOBUTOXYBENZENOLATE
組成式:C18 H19 Cl N4 O2
SMILES:[O-]c3c(OCC(C)C)cccc3c2nc1cc(c(Cl)cc1n2)C(=[NH2+])N
InChi:InChI=1S/C18H19ClN4O2/c1-9(2)8-25-15-5-3-4-10(16(15)24)18-22-13-6-11(17(20)21)12(19)7-14(13)23-18/h3-7,9,24H,8H2,1-2H3,(H3,20,21)(H,22,23)
別名:CRA_10972
定義日:2003-03-14
最終更新日:2020-06-17
識別子（ID）:2-{5-[amino(iminio)methyl]-6-chloro-1H-benzimidazol-2-yl}-6-(2-methylpropoxy)phenolate
COX
COX
表記:4-(5-METHYL-3-PHENYLISOXAZOL-4-YL)BENZENESULFONAMIDE
組成式:C16 H14 N2 O3 S
SMILES:O=S(=O)(N)c3ccc(c2c(onc2c1ccccc1)C)cc3
InChi:InChI=1S/C16H14N2O3S/c1-11-15(12-7-9-14(10-8-12)22(17,19)20)16(18-21-11)13-5-3-2-4-6-13/h2-10H,1H3,(H2,17,19,20)
別名:VALDECOXIB
定義日:2005-09-02
最終更新日:2020-06-17
識別子（ID）:4-(5-methyl-3-phenylisoxazol-4-yl)benzenesulfonamide
CR3
CR3
表記:2-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-6-(CYCLOPENTYLOXY)BENZENOLATE
組成式:C20 H21 N3 O2
SMILES:[O-]c4c(OC1CCCC1)cccc4c3cc2cc(ccc2n3)C(=[NH2+])N
InChi:InChI=1S/C20H21N3O2/c21-20(22)12-8-9-16-13(10-12)11-17(23-16)15-6-3-7-18(19(15)24)25-14-4-1-2-5-14/h3,6-11,14,23-24H,1-2,4-5H2,(H3,21,22)
別名:CRA_10433
定義日:2003-03-14
最終更新日:2020-06-17
識別子（ID）:2-{5-[amino(iminio)methyl]-1H-indol-2-yl}-6-(cyclopentyloxy)phenolate
CR4
CR4
表記:2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}BENZENOLATE
組成式:C14 H12 N4 O
SMILES:[O-]c3ccccc3c2nc1cc(ccc1n2)C(=[NH2+])N
InChi:InChI=1S/C14H12N4O/c15-13(16)8-5-6-10-11(7-8)18-14(17-10)9-3-1-2-4-12(9)19/h1-7,19H,(H3,15,16)(H,17,18)
別名:CRA_1144
定義日:2003-03-14
最終更新日:2020-06-17
識別子（ID）:2-{5-[amino(iminio)methyl]-1H-benzimidazol-2-yl}phenolate
CR9
CR9
表記:2-{5-[AMINO(IMINIO)METHYL]-6-FLUORO-1H-BENZIMIDAZOL-2-YL}-6-[(2-METHYLCYCLOHEXYL)OXY]BENZENOLATE
組成式:C21 H23 F N4 O2
SMILES:[O-]c4c(OC1CCCCC1C)cccc4c3nc2cc(c(F)cc2n3)C(=[NH2+])N
InChi:InChI=1S/C21H23FN4O2/c1-11-5-2-3-7-17(11)28-18-8-4-6-12(19(18)27)21-25-15-9-13(20(23)24)14(22)10-16(15)26-21/h4,6,8-11,17,27H,2-3,5,7H2,1H3,(H3,23,24)(H,25,26)/t11-,17-/m0/s1
別名:CRA_11092
定義日:2003-03-14
最終更新日:2020-06-17
識別子（ID）:2-{5-[amino(iminio)methyl]-6-fluoro-1H-benzimidazol-2-yl}-6-{[(1S,2S)-2-methylcyclohexyl]oxy}phenolate
9KL
9KL
表記:(2S)-2-[3-(benzenecarbonyl)phenyl]propanoic acid
組成式:C16 H14 O3
SMILES:c1cc(C(C)C(=O)O)cc(c1)C(=O)c2ccccc2
InChi:InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)/t11-/m0/s1
別名:Dexketoprofen
定義日:2018-05-21
最終更新日:2020-06-17
公開日:2019-03-13
識別子（ID）:(2S)-2-[3-(benzenecarbonyl)phenyl]propanoic acid
D18
D18
表記:2,5-BIS{[4-(N-ISOPROPYL)DIAMINOMETHYL]PHENYL}FURAN
組成式:C24 H32 N4 O
SMILES:o1c(ccc1c2ccc(cc2)C(N)NC(C)C)c3ccc(cc3)C(N)NC(C)C
InChi:InChI=1S/C24H32N4O/c1-15(2)27-23(25)19-9-5-17(6-10-19)21-13-14-22(29-21)18-7-11-20(12-8-18)24(26)28-16(3)4/h5-16,23-24,27-28H,25-26H2,1-4H3/t23-,24+
別名:FURAMIDINE DERIVATIVE
定義日:1999-07-08
最終更新日:2020-06-17
識別子（ID）:(S,R)-(furan-2,5-diyldibenzene-4,1-diyl)bis[N-(1-methylethyl)methanediamine]
D2S
D2S
表記:4,4'-disulfanediyldibenzene-1,3-diol
組成式:C12 H10 O4 S2
SMILES:S(Sc1ccc(O)cc1O)c2ccc(O)cc2O
InChi:InChI=1S/C12H10O4S2/c13-7-1-3-11(9(15)5-7)17-18-12-4-2-8(14)6-10(12)16/h1-6,13-16H
別名:4-(2,4-dihydroxyphenyl)disulfanylbenzene-1,3-diol
定義日:2009-08-24
最終更新日:2020-06-17
識別子（ID）:4,4'-disulfanediyldibenzene-1,3-diol
KLT
KLT
表記:2-chloro-5-[(1S)-1-hydroxy-3-oxo-2H-isoindol-1-yl]benzenesulfonamide
組成式:C14 H11 Cl N2 O4 S
SMILES:O=S(=O)(N)c1c(Cl)ccc(c1)C2(O)c3ccccc3C(=O)N2
InChi:InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21)/t14-/m0/s1
別名:chlorthalidone
定義日:2008-11-11
最終更新日:2020-06-17
識別子（ID）:2-chloro-5-[(1S)-1-hydroxy-3-oxo-2,3-dihydro-1H-isoindol-1-yl]benzenesulfonamide
0IW
0IW
表記:Nalpha-[(4-methylpiperazin-1-yl)carbonyl]-N-[(3S)-1-phenyl-5-(phenylsulfonyl)pentan-3-yl]-L-phenylalaninamide
組成式:C32 H40 N4 O4 S
SMILES:O=C(N1CCN(C)CC1)NC(C(=O)NC(CCc2ccccc2)CCS(=O)(=O)c3ccccc3)Cc4ccccc4
InChi:InChI=1S/C32H40N4O4S/c1-35-20-22-36(23-21-35)32(38)34-30(25-27-13-7-3-8-14-27)31(37)33-28(18-17-26-11-5-2-6-12-26)19-24-41(39,40)29-15-9-4-10-16-29/h2-16,28,30H,17-25H2,1H3,(H,33,37)(H,34,38)/t28-,30-/m0/s1
別名:APC-3316, bound form
定義日:2008-09-14
最終更新日:2020-06-17
識別子（ID）:Nalpha-[(4-methylpiperazin-1-yl)carbonyl]-N-[(3S)-1-phenyl-5-(phenylsulfonyl)pentan-3-yl]-L-phenylalaninamide
L01
L01
表記:3-[({(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}AMINO)(HYDROXY)METHYL]-N,N-DIPROPYLBENZAMIDE
組成式:C32 H41 N3 O4
SMILES:O=C(N(CCC)CCC)c1cccc(c1)C(=O)NC(Cc2ccccc2)C(O)CNCc3cc(OC)ccc3
InChi:InChI=1S/C32H41N3O4/c1-4-17-35(18-5-2)32(38)27-15-10-14-26(21-27)31(37)34-29(20-24-11-7-6-8-12-24)30(36)23-33-22-25-13-9-16-28(19-25)39-3/h6-16,19,21,29-30,33,36H,4-5,17-18,20,22-23H2,1-3H3,(H,34,37)/t29-,30+/m0/s1
別名:HYDROXYETHYLAMINE BACE INHIBITOR
定義日:2006-10-19
最終更新日:2020-06-17
識別子（ID）:N'-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-N,N-dipropylbenzene-1,3-dicarboxamide
0R0
0R0
表記:2-hydroxybenzonitrile
組成式:C7 H5 N O
SMILES:N#Cc1ccccc1O
InChi:InChI=1S/C7H5NO/c8-5-6-3-1-2-4-7(6)9/h1-4,9H
別名:2-Cyanophenol
定義日:2012-04-21
最終更新日:2020-06-17
公開日:2012-08-31
識別子（ID）:2-hydroxybenzonitrile
2XM
2XM
表記:2,2'-((4-(4-(((4,6-diaminopyrimidin-2-yl)thio)methyl)-5-propylthiazol-2-yl)-1,2-phenylene)bis(oxy))bis(ethan-1-ol)
組成式:C21 H27 N5 O4 S2
SMILES:OCCOc3c(OCCO)cc(c1nc(c(s1)CCC)CSc2nc(N)cc(n2)N)cc3
InChi:InChI=1S/C21H27N5O4S2/c1-2-3-17-14(12-31-21-25-18(22)11-19(23)26-21)24-20(32-17)13-4-5-15(29-8-6-27)16(10-13)30-9-7-28/h4-5,10-11,27-28H,2-3,6-9,12H2,1H3,(H4,22,23,25,26)
別名:2,2'-{[4-(4-{[(4,6-diaminopyrimidin-2-yl)sulfanyl]methyl}-5-propyl-1,3-thiazol-2-yl)benzene-1,2-diyl]bis(oxy)}diethanol
定義日:2014-04-08
最終更新日:2020-06-17
公開日:2014-11-05
識別子（ID）:2,2'-{[4-(4-{[(4,6-diaminopyrimidin-2-yl)sulfanyl]methyl}-5-propyl-1,3-thiazol-2-yl)benzene-1,2-diyl]bis(oxy)}diethanol
EF6
EF6
表記:N~1~-(3-chloro-1H-indol-7-yl)benzene-1,4-disulfonamide
組成式:C14 H12 Cl N3 O4 S2
SMILES:N(S(=O)(c1ccc(cc1)S(N)(=O)=O)=O)c2cccc3c2ncc3Cl
InChi:InChI=1S/C14H12ClN3O4S2/c15-12-8-17-14-11(12)2-1-3-13(14)18-24(21,22)10-6-4-9(5-7-10)23(16,19)20/h1-8,17-18H,(H2,16,19,20)
別名:Indisulam
定義日:2019-08-05
最終更新日:2020-06-17
公開日:2019-11-13
識別子（ID）:N~1~-(3-chloro-1H-indol-7-yl)benzene-1,4-disulfonamide
326
326
表記:2-{(E)-[5-HYDROXY-3-METHYL-1-(2-METHYL-4-SULFOPHENYL)-1H-PYRAZOL-4-YL]DIAZENYL}-4-SULFOBENZOIC ACID
組成式:C18 H16 N4 O9 S2
SMILES:O=S(=O)(O)c3cc(/N=N/c2c(nn(c1c(cc(cc1)S(=O)(=O)O)C)c2O)C)c(C(=O)O)cc3
InChi:InChI=1S/C18H16N4O9S2/c1-9-7-11(32(26,27)28)4-6-15(9)22-17(23)16(10(2)21-22)20-19-14-8-12(33(29,30)31)3-5-13(14)18(24)25/h3-8,23H,1-2H3,(H,24,25)(H,26,27,28)(H,29,30,31)/b20-19+
別名:2-[5-HYDROXY-3-METHYL-1-(2-METHYL-4-SULFO-PHENYL)-1H-PYRAZOL-4-YLAZO]-4-SULFO-BENZOIC ACID
定義日:2004-06-17
最終更新日:2020-06-17
識別子（ID）:2-{(E)-[5-hydroxy-3-methyl-1-(2-methyl-4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl}-4-sulfobenzoic acid
334
334
表記:2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-6-BROMO-4-METHYLBENZENOLATE
組成式:C15 H13 Br N4 O
SMILES:Brc3cc(cc(c2nc1cc(ccc1n2)C(=[NH2+])N)c3[O-])C
InChi:InChI=1S/C15H13BrN4O/c1-7-4-9(13(21)10(16)5-7)15-19-11-3-2-8(14(17)18)6-12(11)20-15/h2-6,21H,1H3,(H3,17,18)(H,19,20)
別名:CRA_9334
定義日:2003-03-14
最終更新日:2020-06-17
識別子（ID）:2-{5-[amino(iminio)methyl]-1H-benzimidazol-2-yl}-6-bromo-4-methylphenolate
FSV
FSV
表記:5-[(E)-2-(3-fluoro-4-hydroxyphenyl)ethenyl]benzene-1,3-diol
組成式:C14 H11 F O3
SMILES:Fc2cc(C=Cc1cc(O)cc(O)c1)ccc2O
InChi:InChI=1S/C14H11FO3/c15-13-7-9(3-4-14(13)18)1-2-10-5-11(16)8-12(17)6-10/h1-8,16-18H/b2-1+
別名:fluoro-resveratrol
定義日:2014-02-28
最終更新日:2020-06-17
公開日:2014-05-07
識別子（ID）:5-[(E)-2-(3-fluoro-4-hydroxyphenyl)ethenyl]benzene-1,3-diol
1PB
1PB
表記:1,4-DIPHENYL-2-BUTENE
組成式:C16 H16
SMILES:C(=C/c1ccccc1)CCc2ccccc2
InChi:InChI=1S/C16H16/c1-3-9-15(10-4-1)13-7-8-14-16-11-5-2-6-12-16/h1-7,9-13H,8,14H2/b13-7+
別名:[(1E)-4-PHENYLBUT-1-ENYL]BENZENE
定義日:2003-07-08
最終更新日:2020-06-17
識別子（ID）:1,1'-(1E)-but-1-ene-1,4-diyldibenzene
LJ4
LJ4
表記:2,6-dibromo-4-phenoxyphenol
組成式:C12 H8 Br2 O2
SMILES:Brc2cc(Oc1ccccc1)cc(Br)c2O
InChi:InChI=1S/C12H8Br2O2/c13-10-6-9(7-11(14)12(10)15)16-8-4-2-1-3-5-8/h1-7,15H
別名:1,3-Dibromo-2-hydroxy-5-phenoxybenzene
定義日:2008-03-25
最終更新日:2020-06-17
識別子（ID）:2,6-dibromo-4-phenoxyphenol
20V
20V
表記:3-[(E)-{4-formyl-5-hydroxy-6-methyl-3-[(phosphonooxy)methyl]pyridin-2-yl}diazenyl]-7-nitronaphthalene-1,5-disulfonic acid
組成式:C18 H15 N4 O14 P S2
SMILES:O=S(=O)(O)c3c2cc(/N=N/c1nc(c(O)c(c1COP(=O)(O)O)C=O)C)cc(c2cc([N+]([O-])=O)c3)S(=O)(=O)O
InChi:InChI=1S/C18H15N4O14PS2/c1-8-17(24)13(6-23)14(7-36-37(27,28)29)18(19-8)21-20-9-2-11-12(15(3-9)38(30,31)32)4-10(22(25)26)5-16(11)39(33,34)35/h2-6,24H,7H2,1H3,(H2,27,28,29)(H,30,31,32)(H,33,34,35)/b21-20+
別名:PPNDS
定義日:2013-08-13
最終更新日:2020-06-17
公開日:2014-02-12
識別子（ID）:3-[(E)-{4-formyl-5-hydroxy-6-methyl-3-[(phosphonooxy)methyl]pyridin-2-yl}diazenyl]-7-nitronaphthalene-1,5-disulfonic acid
3RD
3RD
表記:4-[(E)-{4-formyl-5-hydroxy-6-methyl-3-[(phosphonooxy)methyl]pyridin-2-yl}diazenyl]benzoic acid
組成式:C15 H14 N3 O8 P
SMILES:O=C(O)c2ccc(/N=N/c1nc(c(O)c(c1COP(=O)(O)O)C=O)C)cc2
InChi:InChI=1S/C15H14N3O8P/c1-8-13(20)11(6-19)12(7-26-27(23,24)25)14(16-8)18-17-10-4-2-9(3-5-10)15(21)22/h2-6,20H,7H2,1H3,(H,21,22)(H2,23,24,25)/b18-17+
別名:FOBISIN101
定義日:2011-05-21
最終更新日:2020-06-17
識別子（ID）:4-[(E)-{4-formyl-5-hydroxy-6-methyl-3-[(phosphonooxy)methyl]pyridin-2-yl}diazenyl]benzoic acid
0ZG
0ZG
表記:3-[(2S)-2-{[(4-methylphenyl)sulfonyl]amino}-3-oxo-3-piperidin-1-ylpropyl]benzenecarboximidamide
組成式:C22 H28 N4 O3 S
SMILES:O=C(N1CCCCC1)C(NS(=O)(=O)c2ccc(cc2)C)Cc3cccc(C(=[N@H])N)c3
InChi:InChI=1S/C22H28N4O3S/c1-16-8-10-19(11-9-16)30(28,29)25-20(22(27)26-12-3-2-4-13-26)15-17-6-5-7-18(14-17)21(23)24/h5-11,14,20,25H,2-4,12-13,15H2,1H3,(H3,23,24)/t20-/m0/s1
別名:4-TAPAP
定義日:2008-08-05
最終更新日:2020-06-17
識別子（ID）:3-[(2S)-2-{[(4-methylphenyl)sulfonyl]amino}-3-oxo-3-(piperidin-1-yl)propyl]benzenecarboximidamide

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