,Host,Guest,pH,T,Prediction,Real,Error,Reference,IsomericSMILES,Difference,Stereoisomer found on training 0,gamma-cyclodextrin,"1,4-difluorobenzene",7.0,298.0,-11.19,-22.47,0.0,"takuma, t.; deguchi, t.; sanemasa, i. bull. chem. soc. jpn. 1991, 64, 480.",fc1=cc=c(f)c=c1,11.28,False 1,gamma-cyclodextrin,n[c@@h](cc1=cnc2=cc=cc=c12)c(=o)o,7.0,298.0,-17.78,-6.63,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",n[c@@h](cc1=cnc2=cc=cc=c12)c(=o)o,11.15,False 2,alpha-cyclodextrin,4-propylphenol,7.0,298.0,-10.83,-20.9,0.0," matsui, y.; nishioka, t.; fujita, t. quantitative structure-reactivityanalysis of the inclusion mechanism by cyclodextrins. topics curr. chem. 1985, 128, 61-89.",cccc1=cc=c(o)c=c1,10.07,False 3,"acetyl-beta-cyclodextrin, monoacetyl-beta-cyclodextrin",cccccccccc,7.0,298.0,-15.49,-24.41,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",cccccccccc,8.92,False 4,beta-cyclodextrin,1-pentanol,7.0,298.0,-14.5,-5.7,0.0," inoue, y.; hakushi, t.; liu, y.; tong, l.-h.; shen, b.-j.; jin, d.-s.thermodynamics of molecular recognition by cyclodextrins. 1. calorimetric titration of inclusion complexation of naphthalene- sulfonates with r-, 􏰅-, and γ-cyclodextrins: enthalpy-entropy compensation. j. am. chem. soc. 1993, 115, 475-481.",ccccco,8.8,False 5,beta-cyclodextrin,succinic acid,7.0,295.0,-15.79,-7.02,1.3930341756156048,"andrew w. lantz, michael a. rodriguez, sean m. wetterer, daniel w. armstrong, estimation of association constants between oral malodor components and various native and derivatized cyclodextrins, analytica chimica acta, volume 557, issues 1–2, 2006, pages 184-190, issn 0003-2670, https://doi.org/10.1016/j.aca.2005.10.005.",o=c(o)ccc(=o)o,8.77,False 6,beta-cyclodextrin,c[c@@h](nc(=o)oc(c)(c)c)c(=o)o,7.0,298.0,-14.3,-5.7,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",c[c@@h](nc(=o)oc(c)(c)c)c(=o)o,8.6,True 7,beta-cyclodextrin,bdbm50043820,6.9,298.0,-18.26,-26.4,0.0,j am chem soc 126: 14224-33 (2004),cc(=o)n[c@h](cc1=cc=c(o)c=c1)c(=o)o,8.14,True 8,sulfobutylether-beta-cd,c1=cc=c2oc3=cc=cc=c3nc2=c1,7.0,298.0,-12.72,-20.67,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",c1=cc=c2oc3=cc=cc=c3nc2=c1,7.95,False 9,beta-cyclodextrin,2-methylbenzophenone,7.0,298.0,-15.16,-22.87,0.0,"matsuura, n.; takanaka, s.; tokura, n. j. chem. soc., perkin trans. 2 1977, 1419.",cc1=cc=cc=c1c(=o)c1=cc=cc=c1,7.71,False 10,beta-cyclodextrin,3-methoxyphenylacetate,6.9,298.0,-18.04,-25.69,0.08," rekharsky, m. v.; mayhew, m. p.; goldberg, r. n.; ross, p. d.; yamashoji, y.; inoue, y.; a j. phys. chem. 1997, 101, 87-100.",coc1=cc=cc(cc(=o)[o-])=c1,7.65,False 11,alpha-cyclodextrin,co[c@@h](c(=o)oc1=cc=c([n+](=o)[o-])c=c1)c1=cc=cc=c1,7.0,298.0,-11.98,-4.4,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",co[c@@h](c(=o)oc1=cc=c([n+](=o)[o-])c=c1)c1=cc=cc=c1,7.58,True 12,carboxymethyl-beta-cyclodextrin,c1=cc=nc=c1,7.0,295.0,-13.45,-5.94,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",c1=cc=nc=c1,7.51,False 13,sulfobutylether-beta-cd,cc1=cc(=o)c2=cc=cc=c2c1=o,7.0,298.0,-13.47,-5.99,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",cc1=cc(=o)c2=cc=cc=c2c1=o,7.48,False 14,beta-cyclodextrin,sulfaguanidine,7.0,298.0,-15.48,-22.89,0.0," min, s. h. j. pharm. soc. korea 1971, 15, 8-15.",nc(n)=ns(=o)(=o)c1=cc=c(n)c=c1,7.41,False 15,alpha-cyclodextrin,geraniol,7.0,298.0,-16.6,-9.4,0.0,"decock g, landy d, surpateanu g, fourmentin s (2008) study of theretention of aroma components by cyclodextrins by static head-space gas chromatography. j incl phenom macrocycl 62:297–302",cc(c)=ccc/c(c)=c/co,7.2,False 16,beta-cyclodextrin,4-dimethylaminoazobenzene,7.0,298.0,-18.08,-25.2,0.0,"tawarah, k.m.; abu-shamleh, h.m. j. inclusion phenom. 1991, 11, 29.",c[nh+](c)c1=cc=c(n=nc2=cc=cc=c2)c=c1,7.12,False 17,gamma-cyclodextrin,o=c(o)c1=cc2=cc=cc=c2c=c1o,5.5,298.0,-17.78,-24.75,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",o=c(o)c1=cc2=cc=cc=c2c=c1o,6.97,False 18,gamma-cyclodextrin,o=c(o)c1=cc=c[ch]1,7.0,298.0,-13.87,-20.76,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",o=c(o)c1=cc=c[ch]1,6.89,False 19,gamma-cyclodextrin,c[c@@]12c=cc(=o)c=c1cc[c@h]1[c@@h]3cc[c@@](o)(c(=o)co)[c@h]3c[c@h](o)[c@@h]12,7.0,298.0,-14.03,-7.16,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",c[c@@]12c=cc(=o)c=c1cc[c@h]1[c@@h]3cc[c@@](o)(c(=o)co)[c@h]3c[c@h](o)[c@@h]12,6.87,False 20,alpha-cyclodextrin,carvacrol,7.0,298.0,-10.78,-17.6,0.0,"kfoury m, landy d, ruellan s, auezova l, greige-gerges h, four-mentin s (2016d) determination of formation constants andstructural characterization of cyclodextrin inclusion complexeswith two phenolic isomers: carvacrol and thymol. beilstein j org chem 12(12):29–42. https://doi.org/10.3762/bjoc.12.5",cc1=cc=c(c(c)c)c=c1o,6.82,False 21,beta-cyclodextrin,beta-caryophyllene,7.0,298.0,-12.52,-5.75,0.0,"kfoury m, balan r, landy d, nistor d, fourmentin s (2015a)investigation of the complexation of essential oil componentswith cyclodextrins. supramol chem 27(9):1–10. https://doi.org/10.1080/10610278.2015.1051977",c=c1cc/c=c(\c)cc[c@@h]2[c@@h]1cc2(c)c,6.77,False 22,beta-cyclodextrin,n-octanoic acid,7.0,298.0,-19.75,-26.49,0.0,"gelb, r.i.; schwartz, l.m. j. inclusion phenom. 1989, 7, 465.",cccccccc(=o)[o-],6.74,False 23,alpha-cyclodextrin,d-phenylalanine,11.0,298.0,-22.17,-28.81,0.0," cooper, a.; macnicol, d. d. j. chem. soc., perkin trans. 2 1978, 760-763.",n[c@h](cc1=cc=cc=c1)c(=o)o,6.64,True 24,beta-cyclodextrin,medazepam,7.0,298.0,-10.09,-3.5,0.0," klein, c. th.; polheim, d.; viernstein, h.; wolschann, p. a methodfor predicting the free energies of complexation between (cid:226)-cyclodextrin and guest molecules. j. incl. phenom. macro. chem. 2000, 36, 409- 423.",cn1ccn=c(c2=cc=cc=c2)c2=cc(cl)=cc=c21,6.59,False 25,beta-cyclodextrin,chlorobenzene,7.0,298.0,-18.4,-24.99,0.0,"takuma, t.; deguchi, t.; sanemasa, i. bull. chem. soc. jpn. 1990, 63, 1246.",clc1=cc=cc=c1,6.59,False 26,beta-cyclodextrin,2-methylnaphthalene,7.0,298.0,-14.13,-20.65,0.0,"fujiki, m.; deguchi, t.; sanemasa, i. bull. chem. soc. jpn. 1988, 61, 1163.",cc1=cc=c2c=cc=cc2=c1,6.52,False 27,beta-cyclodextrin,3-phenylbutanoate,6.9,298.0,-10.37,-16.85,0.04," ross, p. d.; rekharsky, m. v. biophys. j. 1996, 71, 2144-2154.",cc(cc(=o)o)c1=cc=cc=c1,6.48,True 28,gamma-cyclodextrin,bdbm36222,6.9,298.0,-17.44,-11.08,0.0,j org chem 68: 5228-35 (2003),cc(=o)n[c@h](cc1=cc=c(o)c=c1)c(=o)n[c@@h](cc1=cc=c(o)c=c1)c(=o)o,6.36,True 29,beta-cyclodextrin,cc1cc2c3ccc4=cc(=o)c=cc4(c)c3(f)c(o)cc2(c)c1(o)c(=o)co,7.0,298.0,-11.71,-5.59,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",cc1cc2c3ccc4=cc(=o)c=cc4(c)c3(f)c(o)cc2(c)c1(o)c(=o)co,6.12,True 30,alpha-cyclodextrin,cccc(=o)occ(=o)[c@]1(o)cc[c@h]2[c@@h]3ccc4=cc(=o)cc[c@@]4(c)[c@h]3[c@@h](o)c[c@]21c,7.0,298.0,-14.46,-20.55,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",cccc(=o)occ(=o)[c@]1(o)cc[c@h]2[c@@h]3ccc4=cc(=o)cc[c@@]4(c)[c@h]3[c@@h](o)c[c@]21c,6.09,False 31,alpha-cyclodextrin,3-chlorophenyl acetate,7.0,298.0,-10.71,-16.8,0.0," matsui, y.; nishioka, t.; fujita, t. quantitative structure-reactivityanalysis of the inclusion mechanism by cyclodextrins. topics curr. chem. 1985, 128, 61-89.",cc(=o)oc1=cc=cc(cl)=c1,6.09,False 32,methyl beta-cyclodextrin,ccc1=cc=c([c@h](oo)n([o])c(c)(c)co)c=c1,7.0,298.0,-14.72,-20.8,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",ccc1=cc=c([c@h](oo)n([o])c(c)(c)co)c=c1,6.08,False 33,alpha-cyclodextrin,lactic acid,7.0,295.0,-17.28,-11.2,0.5097649199425183,"andrew w. lantz, michael a. rodriguez, sean m. wetterer, daniel w. armstrong, estimation of association constants between oral malodor components and various native and derivatized cyclodextrins, analytica chimica acta, volume 557, issues 1–2, 2006, pages 184-190, issn 0003-2670, https://doi.org/10.1016/j.aca.2005.10.005.",cc(o)c(=o)o,6.08,False 34,beta-cyclodextrin,c=cc1cn2ccc1cc2c(o)c1=cc=nc2=cc=c(oc)c=c12,7.0,298.0,-11.57,-5.58,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",c=cc1cn2ccc1cc2c(o)c1=cc=nc2=cc=c(oc)c=c12,5.99,True 35,beta-cyclodextrin,cs(=o)(=o)c1=cc=c(c2=c(c3=cc=cc=c3)c(=o)oc2)c=c1,7.2,298.0,-9.45,-15.4,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",cs(=o)(=o)c1=cc=c(c2=c(c3=cc=cc=c3)c(=o)oc2)c=c1,5.95,False 36,alpha-cyclodextrin,c[c@@]12c=cc(=o)c=c1cc[c@h]1[c@@h]3cc[c@@](o)(c(=o)co)[c@h]3c[c@h](o)[c@@h]12,7.0,298.0,-11.99,-6.05,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",c[c@@]12c=cc(=o)c=c1cc[c@h]1[c@@h]3cc[c@@](o)(c(=o)co)[c@h]3c[c@h](o)[c@@h]12,5.94,False 37,beta-cyclodextrin,cccs(=o)c1=cc=c2n=c(nc(=o)oc)nc2=c1,7.0,298.0,-15.66,-9.78,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",cccs(=o)c1=cc=c2n=c(nc(=o)oc)nc2=c1,5.88,False 38,sulfobutylether-beta-cd,o=c1cn(n=cc2=cc=c([n+](=o)[o-])o2)c(=o)n1,7.0,298.0,-15.2,-21.05,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",o=c1cn(n=cc2=cc=c([n+](=o)[o-])o2)c(=o)n1,5.85,False 39,hp-beta-cd,o=c(o)c1=cc(c2=cc=c(f)c=c2f)=cc=c1o,7.4,297.0,-14.59,-8.74,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",o=c(o)c1=cc(c2=cc=c(f)c=c2f)=cc=c1o,5.85,False 40,alpha-cyclodextrin,octanoic acid,7.0,298.0,-15.47,-21.23,0.0," gelb, r. i.; schwartz, l. m. j. inclusion phenom. mol. recognit. chem. 1989, 7, 465-476.",cccccccc(=o)o,5.76,False 41,alpha-cyclodextrin,benzoic acid,7.0,303.0,-10.24,-15.9,0.2," siimer, e.; kurvits, m. thermochim. acta 1989, 140, 161-168.",o=c(o)c1=cc=cc=c1,5.66,False 42,beta-cyclodextrin,1-naphthalenecarboxylic acid,1.5,298.0,-7.24,-1.59,0.0," guo, q.-x.; zheng, x.-q.; ruan, x.-q.; luo, s.-h.; liu, y.-c j. inclusion phenom. mol. recognit. chem. 1996, 26, 175-183.",o=c(o)c1=cc=cc2=cc=cc=c12,5.65,False 43,sulfobutylether-beta-cd,coc1=cc(c=o)=cc=c1oc(c)=o,7.0,298.0,-16.29,-10.66,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",coc1=cc(c=o)=cc=c1oc(c)=o,5.63,False 44,alpha-cyclodextrin,4-cyanophenolate,10.0,298.0,-11.59,-17.2,0.0," eftink, m. r.; harrison, j. c. bioorg. chem. 1981, 10, 388-398.",n#cc1=cc=c([o-])c=c1,5.61,False 45,alpha-cyclodextrin,dichloromethane,7.0,298.0,-7.96,-2.37,0.0,"nishimura, m.; deguchi, t.; sanemasa, i. bull. chem. soc. jpn. 1989, 62, 3718.",clccl,5.59,False 46,beta-cyclodextrin,cc(c)(c1=cc=c(o)c=c1)c1=cc=c(o)c=c1,6.0,298.0,-11.93,-17.52,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",cc(c)(c1=cc=c(o)c=c1)c1=cc=c(o)c=c1,5.59,False 47,alpha-cyclodextrin,bdbm36014,6.9,297.9,-11.57,-17.15,0.0,j am chem soc 117: 8830-40 (1995),c[nh2+][c@@h](c)[c@h](o)c1=cc=cc=c1,5.58,True 48,beta-cyclodextrin,alpha-pinene,7.0,298.0,-15.09,-20.65,0.0,"ciobanu a, landy d, fourmentin s (2013) complexation efficiencyof cyclodextrins for volatile flavor compounds. food res int53(1):110–114. https ://doi.org/10.1016/j.foodr es.2013.03.048",cc1=ccc2cc1c2(c)c,5.56,False 49,beta-cyclodextrin,mefenamic acid,7.0,298.0,-15.08,-20.64,0.0," ikeda, k.; uekama, k.; otagiri, m. chem. pharm. bull. 1975, 23, 201-208.",cc1=cc=cc(nc2=cc=cc=c2c(=o)o)=c1c,5.56,False 50,gamma-cyclodextrin,nitrazepam,7.0,298.0,-17.33,-22.82,0.0,"uekama, k.; narisawa, s.; hirayam, f.; otagiri, m. int. j. pharm. 1983, 16, 327.",o=c1cn=c(c2=cc=cc=c2)c2=cc([n+](=o)[o-])=cc=c2n1,5.49,False 51,gamma-cyclodextrin,succinic acid,7.0,295.0,-14.94,-20.41,0.9794157675529114,"andrew w. lantz, michael a. rodriguez, sean m. wetterer, daniel w. armstrong, estimation of association constants between oral malodor components and various native and derivatized cyclodextrins, analytica chimica acta, volume 557, issues 1–2, 2006, pages 184-190, issn 0003-2670, https://doi.org/10.1016/j.aca.2005.10.005.",o=c(o)ccc(=o)o,5.47,False 52,"acetyl-beta-cyclodextrin, monoacetyl-beta-cyclodextrin",cccccccc,7.0,298.0,-13.26,-7.8,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",cccccccc,5.46,False 53,beta-cyclodextrin,n-octane,7.0,298.0,-21.6,-27.04,0.0,"sanemasa, i.; osajima, t.; deguchi, t. bull. chem. soc. jap. 1990, 63, 2814.",cccccccc,5.44,False 54,hp-beta-cd,c=ccc1=cc=c(o)c(oc)=c1,5.8,298.0,-16.51,-21.94,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",c=ccc1=cc=c(o)c(oc)=c1,5.43,False 55,beta-cyclodextrin,tetradecanol,7.0,295.0,-19.0,-13.64,0.2914036067043639,"andrew w. lantz, michael a. rodriguez, sean m. wetterer, daniel w. armstrong, estimation of association constants between oral malodor components and various native and derivatized cyclodextrins, analytica chimica acta, volume 557, issues 1–2, 2006, pages 184-190, issn 0003-2670, https://doi.org/10.1016/j.aca.2005.10.005.",cccccccccccccco,5.36,False 56,beta-cyclodextrin,co[c@@](c(=o)o)(c1=cc=cc=c1)c(f)(f)f,6.9,298.0,-13.29,-7.97,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",co[c@@](c(=o)o)(c1=cc=cc=c1)c(f)(f)f,5.32,True 57,alpha-cyclodextrin,benzo[a]pyrene,7.0,298.0,-13.9,-8.59,0.0," blyshak, l. a.; warner, i. m.; patonay, g. anal. chim. acta 1990, 232, 239-243.",c1=cc=c2c(=c1)c=c1c=cc3=cc=cc4=cc=c2c1=c34,5.31,False 58,beta-cyclodextrin,c=c1c2=cc=c(n)c=c2c(=c)n1c(c)(c)c,7.0,298.0,-10.71,-16.01,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",c=c1c2=cc=c(n)c=c2c(=c)n1c(c)(c)c,5.3,False 59,beta-cyclodextrin,nc1=cc=c(n)c=c1,7.0,298.0,-14.99,-9.74,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",nc1=cc=c(n)c=c1,5.25,False 60,alpha-cyclodextrin,cc=cc=cc(=o)o,7.0,298.0,-13.18,-18.37,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",cc=cc=cc(=o)o,5.19,True 61,alpha-cyclodextrin,1-aminoadamantane,7.0,298.0,-9.84,-4.68,0.0,"gelb, r.i.; schwartz, l.m.; laufer, d.a. j. chem. soc., perkin trans. 2 1984, 15.",nc12cc3cc(cc(c3)c1)c2,5.16,False 62,alpha-cyclodextrin,o=c(o)c1=cc=c(c(=o)c2=cc=cc=c2)c=c1,7.0,298.0,-6.41,-1.26,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",o=c(o)c1=cc=c(c(=o)c2=cc=cc=c2)c=c1,5.15,False 63,beta-cyclodextrin,csc1=cc=cc=c1,7.0,298.0,-14.13,-9.04,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",csc1=cc=cc=c1,5.09,False 64,beta-cyclodextrin,2-chlorocinnamic acid,7.0,298.0,-6.49,-1.46,0.0,"uekama, k.; otagiri, m.; kanie, y.; tanaka, s.; ikeda, k. chem. pharm. bull. 1975, 23, 1421",cc1=cc=cc=c1/c=c/c(=o)[o-],5.03,False 65,hp-beta-cd,n[c@@h](cc1=cnc2=cc=cc=c12)c(=o)ncc(=o)o,7.4,296.0,-15.23,-10.23,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",n[c@@h](cc1=cnc2=cc=cc=c12)c(=o)ncc(=o)o,5.0,False 66,alpha-cyclodextrin,resorcinol,7.0,298.0,-11.6,-16.6,0.0," siimer, e.; ko˜bu, m.; kurvits, m. thermochim. acta 1990, 170, 89-95.",oc1=cc=cc(o)=c1,5.0,False 67,alpha-cyclodextrin,phenethylammonium,5.0,298.0,-16.57,-21.48,0.23," rekharsky, m. v.; goldberg, r. n.; schwarz, f. p.; tewari, y. b.; ross, p. d.; yamashoji, y.; inoue, y. j. am. chem. soc. 1995, 117, 8830-8840.",[nh3+]ccc1=cc=cc=c1,4.91,False 68,beta-cyclodextrin,2-butanol,7.0,298.0,-12.66,-17.55,0.0," matsui, y.; nishioka, t.; fujita, t. quantitative structure-reactivityanalysis of the inclusion mechanism by cyclodextrins. topics curr. chem. 1985, 128, 61-89.",ccc(c)o,4.89,False 69,alpha-cyclodextrin,5-methylresorcinol,7.0,303.0,-12.26,-17.11,0.0," siimer, e.; ko˜bu, m.; kurvits, m. thermochim. acta 1990, 170, 89-95.",cc1=cc(o)=cc(o)=c1,4.85,False 70,carboxymethyl-beta-cyclodextrin,m-cresol,4.5,295.0,-15.23,-20.03,0.778574770780124,"andrew w. lantz, michael a. rodriguez, sean m. wetterer, daniel w. armstrong, estimation of association constants between oral malodor components and various native and derivatized cyclodextrins, analytica chimica acta, volume 557, issues 1–2, 2006, pages 184-190, issn 0003-2670, https://doi.org/10.1016/j.aca.2005.10.005.",cc1=cc=cc(o)=c1,4.8,False 71,beta-cyclodextrin,cyclohexanecarboxylic acid,7.0,298.0,-14.55,-9.79,0.0,"gelb, r.i.; schwartz, l.m. j. inclusion phenom. 1989, 7, 465.",o=c(o)c1ccccc1,4.76,False 72,alpha-cyclodextrin,1-hexanesulfonate,7.0,298.0,-11.17,-15.9,0.04," ortona, o.; paduano, l.; costantino, l.; vitagliano, v. j. mol. liq. 1995, 63, 291-302.",ccccccs(=o)(=o)[o-],4.73,False 73,sulfobutylether-beta-cd,c1=cc=c2c(=c1)nc1=cc=cc=c12,7.0,298.0,-11.21,-6.5,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",c1=cc=c2c(=c1)nc1=cc=cc=c12,4.71,False 74,gamma-cyclodextrin,ccnc1=nc(cl)=nc(nc(c)c)=n1,7.0,298.0,-12.37,-7.69,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",ccnc1=nc(cl)=nc(nc(c)c)=n1,4.68,False 75,alpha-cyclodextrin,coc(=o)c1=cc=cc=c1,7.0,298.0,-16.29,-20.92,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",coc(=o)c1=cc=cc=c1,4.63,False 76,beta-cyclodextrin,5-methylresorcinol,7.0,298.0,-12.96,-17.57,0.0," siimer, e.; ko˜bu, m.; kurvits, m. thermochim. acta 1990, 170, 89-95.",cc1=cc(o)=cc(o)=c1,4.61,False 77,"2,6-di-o-methyl-beta-cyclodextrin",cc1=cc=c(c=[n+](o)c(c)(c)co)c=c1,7.0,300.0,-11.29,-6.69,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",cc1=cc=c(c=[n+](o)c(c)(c)co)c=c1,4.6,False 78,alpha-cyclodextrin,methoxybenzene,7.0,298.0,-15.45,-10.9,0.0,"tee, o.s.; bennett, j.m. can. j. chem. 1984, 62, 1585.",coc1=cc=cc=c1,4.55,False 79,alpha-cyclodextrin,cccc[c@@h](c)o,6.9,298.0,-14.47,-9.93,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",cccc[c@@h](c)o,4.54,True 80,beta-cyclodextrin,benzoic acid,7.0,323.0,-11.53,-7.15,0.2," siimer, e.; kurvits, m.; ko¨stner, a. thermochim. acta 1987, 116, 249-256.",o=c(o)c1=cc=cc=c1,4.38,False 81,alpha-cyclodextrin,diflunisal,7.0,298.0,-7.08,-2.7,0.0,"lincoln, s.f.; hounslow, a.m.; coates, j.h.; doddridge, b.g. j. chem. soc., faraday trans. 1 1987, 83, 2697.",o=c(o)c1=cc(c2=cc=c(f)c=c2f)=cc=c1[o-],4.38,False 82,beta-cyclodextrin,4-biphenylacetic acid,7.0,298.0,-15.82,-20.15,0.0,"puglisi, g.; santagati, n.a.; pignatello, r.; ventura, c.; bottino, f.a.; mangiafica, s.; mazzone, g. drug dev. ind. pharm. 1990, 16, 395.",o=c(o)cc1=cc=c(c2=cc=cc=c2)c=c1,4.33,False 83,alpha-cyclodextrin,4-cyanobenzoic acid,7.0,298.0,-8.96,-4.64,0.0,"connors, k.a.; lin, s.-f.; wong, a.b. j. pharm. sci. 1982, 71, 217.",n#cc1=cc=c(c(=o)[o-])c=c1,4.32,False 84,alpha-cyclodextrin,c=cc1=cc=cc=c1,7.0,298.0,-15.22,-19.5,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",c=cc1=cc=cc=c1,4.28,False 85,beta-cyclodextrin,triamcinolone diacetate,7.0,298.0,-16.61,-20.87,0.0,"uekama, k.; fujinaga, t.; hirayama, f.; otagiri, m.; yamasaki, m. int. j. pharm. 1982, 10, 1",cc(=o)occ(=o)[c@@]1(o)[c@h](oc(c)=o)c[c@h]2[c@@h]3ccc4=cc(=o)c=c[c@]4(c)[c@@]3(f)[c@@h](o)c[c@@]21c,4.26,True 86,gamma-cyclodextrin,c[c@@]12ccc(=o)c=c1cc[c@@h]1[c@@h]2c(=o)c[c@]2(c)[c@h]1cc[c@@]2(o)c(=o)co,7.0,298.0,-11.41,-7.17,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",c[c@@]12ccc(=o)c=c1cc[c@@h]1[c@@h]2c(=o)c[c@]2(c)[c@h]1cc[c@@]2(o)c(=o)co,4.24,True 87,beta-cyclodextrin,"3,5-dinitrobenzoic acid",7.0,298.0,-16.08,-11.84,0.0,"pitchumani, k.; vellayappan, m. j. inclusion phenom. 1993, 14, 157.",o=c(o)c1=cc([n+](=o)[o-])=cc([n+](=o)[o-])=c1,4.24,False 88,beta-cyclodextrin,(4-hydroxyphenethyl)ammonium,5.0,298.0,-19.28,-23.51,0.03," rekharsky, m. v.; goldberg, r. n.; schwarz, f. p.; tewari, y. b.; ross, p. d.; yamashoji, y.; inoue, y. j. am. chem. soc. 1995, 117, 8830-8840.",[nh3+]ccc1=cc=c(o)c=c1,4.23,False 89,beta-cyclodextrin,o=c(cc1=cc=c2c=cc=cc2=c1)c(f)(f)f,7.0,298.0,-9.87,-5.64,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",o=c(cc1=cc=c2c=cc=cc2=c1)c(f)(f)f,4.23,False 90,beta-cyclodextrin,4-methoxycinnamic acid,7.0,298.0,-20.67,-24.87,0.0,"uekama, k.; otagiri, m.; kanie, y.; tanaka, s.; ikeda, k. chem. pharm. bull. 1975, 23, 1421",coc1=cc=c(/c=c/c(=o)[o-])c=c1,4.2,False 91,alpha-cyclodextrin,coc(=o)[c@h](cc1=cc=cc=c1)nc(=o)[c@@h](n)cc(=o)o,7.4,296.0,-21.83,-26.03,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",coc(=o)[c@h](cc1=cc=cc=c1)nc(=o)[c@@h](n)cc(=o)o,4.2,False 92,beta-cyclodextrin,cc(=o)n[c@h](cc1=cc=cc=c1)c(=o)o,7.0,298.0,-14.85,-10.67,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",cc(=o)n[c@h](cc1=cc=cc=c1)c(=o)o,4.18,True 93,beta-cyclodextrin,2-methoxyethanol,7.0,298.0,-15.01,-10.86,0.0," matsui, y.; nishioka, t.; fujita, t. quantitative structure-reactivityanalysis of the inclusion mechanism by cyclodextrins. topics curr. chem. 1985, 128, 61-89.",cocco,4.15,False 94,beta-cyclodextrin sulfate,cccccccccccco,7.0,295.0,-14.68,-10.53,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",cccccccccccco,4.15,False 95,beta-cyclodextrin,naphthacene,7.0,298.0,-16.7,-20.8,0.0,"sanemasa, i.; takuma, t.; deguchi, t. bull. chem. soc. jpn. 1989, 62, 3098.",c1=cc=c2c=c3c=c4c=cc=cc4=cc3=cc2=c1,4.1,False 96,alpha-cyclodextrin,ethyl decanoate,4.3,293.0,-6.92,-11.0,0.0," ito, k.; kikuchi, k.; okazaki, n.; kobayashi, s. agric. biol. chem. 1988, 52, 2763-2769.",cccccccccc(=o)occ,4.08,False 97,beta-cyclodextrin,cc(=o)cc(c1=cc=cc=c1)c1=c(o)c2=cc=cc=c2oc1=o,7.0,298.0,-13.38,-17.45,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",cc(=o)cc(c1=cc=cc=c1)c1=c(o)c2=cc=cc=c2oc1=o,4.07,False 98,beta-cyclodextrin,o=c(o)cnc(=o)occ1=cc=cc=c1,6.9,298.0,-15.09,-19.15,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",o=c(o)cnc(=o)occ1=cc=cc=c1,4.06,False 99,beta-cyclodextrin,benzothiazole,7.0,298.0,-11.64,-15.69,0.0," carpignano, r.; marzona, m.; cattaneo, e.; quaranta, s. qsar studyof inclusion complexes of heterocyclic compounds with (cid:226)-cyclodextrin. anal. chim. acta 1997, 348, 489-493.",c1=cc=c2sc=nc2=c1,4.05,False 100,gamma-cyclodextrin,bdbm36235,6.9,298.0,-15.25,-11.23,0.0,j org chem 68: 5228-35 (2003),c[c@h](nc(=o)occ1=cc=cc=c1)c(=o)n[c@@h](cc1=cc=c(o)c=c1)c(=o)o,4.02,True 101,alpha-cyclodextrin,o=s(=o)(o)c1=cc=c2c=cc(s(=o)(=o)o)=cc2=c1,7.2,298.0,-17.71,-13.72,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",o=s(=o)(o)c1=cc=c2c=cc(s(=o)(=o)o)=cc2=c1,3.99,False 102,beta-cyclodextrin,phenytoin,5.0,293.0,-14.16,-10.18,0.0," menard, f. a.; dedhiya, m. g.; rhodes, c. t. pharm. acta helv. 1988, 63, 303-308.",o=c1nc(=o)c(c2=cc=cc=c2)(c2=cc=cc=c2)n1,3.98,False 103,beta-cyclodextrin,n-butyl 4-hydroxybenzoate,7.0,298.0,-14.54,-10.56,0.0,"szeman, j.; fenyvesi, e.; szejtli, j.; ueda, h.; machida, y.; nagai, t. j. inclusion phenom. 1987, 5, 427.",ccccoc(=o)c1=cc=c(o)c=c1,3.98,False 104,beta-cyclodextrin,csc1=cc=c2c=cc=cc2=c1,7.0,298.0,-10.85,-6.89,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",csc1=cc=c2c=cc=cc2=c1,3.96,False 105,beta-cyclodextrin,ccc(c(=o)nc1=c(c)c=cc=c1c)n(cc)cc,7.0,298.0,-12.0,-8.04,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",ccc(c(=o)nc1=c(c)c=cc=c1c)n(cc)cc,3.96,False 106,gamma-cyclodextrin,o=c1oc(c2=cc=cc3=c(o)c=cc=c23)(c2=cc=c(o)c3=cc=cc=c23)c2=cc=cc=c12,7.0,298.0,-12.62,-8.66,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",o=c1oc(c2=cc=cc3=c(o)c=cc=c23)(c2=cc=c(o)c3=cc=cc=c23)c2=cc=cc=c12,3.96,False 107,alpha-cyclodextrin,"1,2-propanediol",7.0,298.0,-11.35,-7.42,2.0," andini, s.; castronuovo, g.; elia, v.; gallotta, e. carbohydr. res. 1991, 217, 87-97.",cc(o)co,3.93,False 108,hp-beta-cd,cc(c(=o)o)c1=cc=cc(c(=o)c2=cc=cc=c2)=c1,7.0,301.0,-18.12,-22.04,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",cc(c(=o)o)c1=cc=cc(c(=o)c2=cc=cc=c2)=c1,3.92,False 109,beta-cyclodextrin,"3,5-dimethoxyphenol",7.0,298.0,-13.66,-17.57,0.0," matsui, y.; nishioka, t.; fujita, t. quantitative structure-reactivityanalysis of the inclusion mechanism by cyclodextrins. topics curr. chem. 1985, 128, 61-89.",coc1=cc(o)=cc(oc)=c1,3.91,False 110,beta-cyclodextrin,o=s(=o)(o)c1=cc=c2c=cc(s(=o)(=o)o)=cc2=c1,7.2,298.0,-18.92,-22.82,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",o=s(=o)(o)c1=cc=c2c=cc(s(=o)(=o)o)=cc2=c1,3.9,False 111,methyl beta-cyclodextrin,cccccccc,7.0,298.0,-13.01,-16.91,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",cccccccc,3.9,False 112,beta-cyclodextrin,3-methoxyphenol,7.0,298.0,-9.97,-13.87,0.0," matsui, y.; nishioka, t.; fujita, t. quantitative structure-reactivityanalysis of the inclusion mechanism by cyclodextrins. topics curr. chem. 1985, 128, 61-89.",coc1=cc=cc(o)=c1,3.9,False 113,beta-cyclodextrin,1-propanol,7.0,298.0,-14.63,-18.52,0.0," matsui, y.; nishioka, t.; fujita, t. quantitative structure-reactivityanalysis of the inclusion mechanism by cyclodextrins. topics curr. chem. 1985, 128, 61-89.",ccco,3.89,False 114,hp-beta-cd,c/c1=n\c2=cc=cc=c2sc=ccc2=cc=cc=c12,7.0,298.0,-15.47,-11.6,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",c/c1=n\c2=cc=cc=c2sc=ccc2=cc=cc=c12,3.87,False 115,alpha-cyclodextrin,o=c[c@h](o)[c@h](o)[c@@h](o)[c@@h](o)co,7.0,298.0,-12.93,-9.12,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",o=c[c@h](o)[c@h](o)[c@@h](o)[c@@h](o)co,3.81,True 116,sulfobutylether-beta-cd,c[c@@]12ccc(=o)c=c1cc[c@@h]1[c@@h]2[c@@h](o)c[c@]2(c)[c@h]1cc[c@@]2(o)c(=o)co,7.0,298.0,-9.21,-5.44,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",c[c@@]12ccc(=o)c=c1cc[c@@h]1[c@@h]2[c@@h](o)c[c@]2(c)[c@h]1cc[c@@]2(o)c(=o)co,3.77,False 117,beta-cyclodextrin,cc1=cc=c(c(=o)o)c(c)=c1,7.0,298.0,-9.32,-5.55,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",cc1=cc=c(c(=o)o)c(c)=c1,3.77,False 118,gamma-cyclodextrin,clonazepam,7.0,298.0,-15.15,-11.41,0.0,"uekama, k.; narisawa, s.; hirayam, f.; otagiri, m. int. j. pharm. 1983, 16, 327.",o=c1cn=c(c2=cc=cc=c2cl)c2=cc([n+](=o)[o-])=cc=c2n1,3.74,False 119,hp-beta-cd,cccccccccccco,7.0,295.0,-16.28,-20.01,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",cccccccccccco,3.73,False 120,sulfobutylether-beta-cd,cc1(c)o[c@@h]2c[c@h]3[c@@h]4c[c@h](f)c5=cc(=o)c=c[c@@]5(c)[c@]4(f)[c@@h](o)c[c@@]3(c)[c@@]2(c(=o)co)o1,7.0,298.0,-12.97,-9.26,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",cc1(c)o[c@@h]2c[c@h]3[c@@h]4c[c@h](f)c5=cc(=o)c=c[c@@]5(c)[c@]4(f)[c@@h](o)c[c@@]3(c)[c@@]2(c(=o)co)o1,3.71,False 121,gamma-cyclodextrin,cc[c@@h]1c[c@@h](c[c@h]2nccc3=cc(oc)=c(oc)c=c32)c[c@h]2c3=cc(oc)=c(oc)c=c3ccn21,7.0,298.0,-17.1,-20.8,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",cc[c@@h]1c[c@@h](c[c@h]2nccc3=cc(oc)=c(oc)c=c32)c[c@h]2c3=cc(oc)=c(oc)c=c3ccn21,3.7,False 122,alpha-cyclodextrin,cccnc(n)=o,7.0,298.0,-16.49,-20.17,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",cccnc(n)=o,3.68,False 123,alpha-cyclodextrin,trans-2-methylcinnamic acid,1.6,298.0,-11.49,-15.16,0.0," uekama, k.; otagiri, m.; kanie, y.; tanaka, s.; ikeda, k. chem. pharm. bull. 1975, 23, 1421-1430.",cc1=cc=cc=c1/c=c/c(=o)o,3.67,False 124,beta-cyclodextrin,ethyl benzoate,7.0,298.0,-12.05,-15.72,0.0," liu, l.; guo, q.-x. wavelet neural network and its application to the inclusion of (cid:226)-cyclodextrin with benzene derivatives. j. chem. inf. comput. sci. 1999, 39, 133-138.",ccoc(=o)c1=cc=cc=c1,3.67,False 125,gamma-cyclodextrin,bencyclane,7.0,298.0,-16.73,-13.06,0.0,"nakajima, t.; sunagawa, m.; hirohashi, t.; fujioka, k. chem. pharm. bull. 1984, 32, 383.",cn(c)cccoc1(cc2=cc=cc=c2)cccccc1,3.67,False 126,alpha-cyclodextrin,triamcinolone diacetate,7.0,298.0,-20.88,-24.55,0.0,"uekama, k.; fujinaga, t.; hirayama, f.; otagiri, m.; yamasaki, m. int. j. pharm. 1982, 10, 1",cc(=o)occ(=o)[c@@]1(o)[c@h](oc(c)=o)c[c@h]2[c@@h]3ccc4=cc(=o)c=c[c@]4(c)[c@@]3(f)[c@@h](o)c[c@@]21c,3.67,True 127,alpha-cyclodextrin,cinnamaldehyde,7.0,298.0,-16.44,-12.8,0.0,"decock g, landy d, surpateanu g, fourmentin s (2008) study of theretention of aroma components by cyclodextrins by static head-space gas chromatography. j incl phenom macrocycl 62:297–302",o=c/c=c/c1=cc=cc=c1,3.64,False 128,alpha-cyclodextrin,4-methoxyphenol,7.0,298.0,-10.34,-6.7,0.0," matsui, y.; nishioka, t.; fujita, t. quantitative structure-reactivityanalysis of the inclusion mechanism by cyclodextrins. topics curr. chem. 1985, 128, 61-89.",coc1=cc=c(o)c=c1,3.64,False 129,hp-beta-cd,cc(c(=o)o)c1=cc=cc(c(=o)c2=cc=cc=c2)=c1,7.0,300.0,-15.42,-11.8,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",cc(c(=o)o)c1=cc=cc(c(=o)c2=cc=cc=c2)=c1,3.62,False 130,beta-cyclodextrin,carbazole,7.0,298.0,-27.03,-30.63,0.0," carpignano, r.; marzona, m.; cattaneo, e.; quaranta, s. qsar studyof inclusion complexes of heterocyclic compounds with (cid:226)-cyclodextrin. anal. chim. acta 1997, 348, 489-493.",c1=cc=c2c(=c1)nc1=cc=cc=c12,3.6,False 131,beta-cyclodextrin,3-methyl-1-butanol,7.0,298.0,-10.45,-6.87,0.0," matsui, y.; nishioka, t.; fujita, t. quantitative structure-reactivityanalysis of the inclusion mechanism by cyclodextrins. topics curr. chem. 1985, 128, 61-89.",cc(c)cco,3.58,False 132,beta-cyclodextrin,cc1(c)o[c@h]2c[c@h]3[c@@h]4ccc5=cc(=o)c=c[c@@]5(c)[c@]4(f)[c@@h](o)c[c@@]3(c)[c@@]2(c(=o)co)o1,7.0,298.0,-16.68,-13.1,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",cc1(c)o[c@h]2c[c@h]3[c@@h]4ccc5=cc(=o)c=c[c@@]5(c)[c@]4(f)[c@@h](o)c[c@@]3(c)[c@@]2(c(=o)co)o1,3.58,True 133,sulfobutylether-beta-cd,oc1=cc(br)=cc(br)=c1,7.0,298.0,-12.78,-9.2,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",oc1=cc(br)=cc(br)=c1,3.58,False 134,beta-cyclodextrin,cinnamaldehyde,7.0,298.0,-14.88,-18.43,0.0,"decock g, landy d, surpateanu g, fourmentin s (2008) study of theretention of aroma components by cyclodextrins by static head-space gas chromatography. j incl phenom macrocycl 62:297–302",o=c/c=c/c1=cc=cc=c1,3.55,False 135,gamma-cyclodextrin,2-naphthoyltrifluoroacetone,7.0,298.0,-16.63,-13.1,0.0,"himanen, j.-p.; korpela, t. j. inclusion phenom. 1986, 4, 177.",o=c(cc(=o)c(f)(f)f)c1=cc=c2c=cc=cc2=c1,3.53,False 136,hp-beta-cd,cccccccccccccco,7.0,295.0,-16.68,-20.18,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",cccccccccccccco,3.5,False 137,beta-cyclodextrin,dansyl-l-phenylalanine,7.0,298.0,-12.81,-9.36,0.0," kinoshita, t.; iinuma, f.; tsuji, a. chem. pharm. bull. 1974, 22, 2413-2420.",cn(c)c1=cc=cc2=c(s(=o)(=o)n[c@@h](cc3=cc=cc=c3)c(=o)o)c=cc=c12,3.45,False 138,beta-cyclodextrin,bdbm36104,6.9,298.0,-9.34,-5.9,0.0,j am chem soc 122: 4418-35 (2000),c[c@@h](c(=o)[o-])c1=cc=cc=c1,3.44,True 139,alpha-cyclodextrin,perfluorobutyric acid,7.0,298.0,-11.53,-8.1,0.0,"guo, w.; fung, b.m.; christian, s.d. langmuir 1992, 8, 446.",o=c([o-])c(f)(f)c(f)(f)c(f)(f)f,3.43,False 140,hp-beta-cd,cc1=cnc2=cc=cc=c12,7.0,295.0,-14.01,-10.6,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",cc1=cnc2=cc=cc=c12,3.41,False 141,beta-cyclodextrin,thiopental,7.0,298.0,-14.14,-17.55,0.0," klein, c. th.; polheim, d.; viernstein, h.; wolschann, p. a methodfor predicting the free energies of complexation between (cid:226)-cyclodextrin and guest molecules. j. incl. phenom. macro. chem. 2000, 36, 409- 423.",cccc(c)c1(cc)c(=o)nc(=s)nc1=o,3.41,False 142,alpha-cyclodextrin,phenol,4.0,298.0,-13.89,-17.3,0.4," hirayama, f.; kurihara, m.; uekama, k. int. j. pharm. 1987, 35, 193-199.",oc1=cc=cc=c1,3.41,False 143,hp-beta-cd,cc(c)[c@@h]1cc[c@@h](c)c[c@h]1o,7.0,298.0,-11.77,-8.4,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",cc(c)[c@@h]1cc[c@@h](c)c[c@h]1o,3.37,False 144,beta-cyclodextrin,sorbic acid,7.0,298.0,-15.49,-12.13,0.0,"lach, j.l.; cohen, j. j. pharm. sci. 1963, 52, 137.",c/c=c/c=c/c(=o)o,3.36,True 145,alpha-cyclodextrin,cn(c)c1=cc=c([n+](=o)[o-])c=c1,6.0,298.0,-22.46,-19.11,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",cn(c)c1=cc=c([n+](=o)[o-])c=c1,3.35,False 146,alpha-cyclodextrin,2-nitrophenol,7.0,298.0,-22.09,-25.43,6.3," lewis, e. a.; hansen, l. d. j. chem. soc., perkin trans. 2 1973, 2081-2085.",o=[n+]([o-])c1=cc=cc=c1o,3.34,False 147,beta-cyclodextrin,cyclooctane,7.0,298.0,-10.39,-7.11,0.0,"osajima, t.; deguchi, t.; sanemasa, i. bull. chem. soc. jpn. 1991, 64, 2705.",c1ccccccc1,3.28,False 148,beta-cyclodextrin,ccccc(=o)o,7.0,295.0,-11.36,-8.09,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",ccccc(=o)o,3.27,False 149,beta-cyclodextrin,methyl benzoate,7.0,298.0,-14.57,-17.8,0.0," liu, l.; guo, q.-x. wavelet neural network and its application to the inclusion of (cid:226)-cyclodextrin with benzene derivatives. j. chem. inf. comput. sci. 1999, 39, 133-138.",coc(=o)c1=cc=cc=c1,3.23,False 150,beta-cyclodextrin,cyclooctanol,7.0,298.0,-10.75,-7.53,0.0," matsui, y.; nishioka, t.; fujita, t. quantitative structure-reactivityanalysis of the inclusion mechanism by cyclodextrins. topics curr. chem. 1985, 128, 61-89.",oc1ccccccc1,3.22,False 151,gamma-cyclodextrin,o=c(o)c12cc3cc(cc(c3)c1)c2,7.22,298.0,-17.44,-14.24,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",o=c(o)c12cc3cc(cc(c3)c1)c2,3.2,False 152,beta-cyclodextrin,doxepin,7.0,298.0,-9.97,-6.77,0.0,"valsami, g.n.; koupparis, m.a.; macheras, p.e. pharm. res. 1992, 9, 94.",cn(c)cc/c=c1\c2=cc=cc=c2c[oh+]c2=cc=cc=c12,3.2,False 153,alpha-cyclodextrin,"(1r,2s)-(-)-ephedrine",6.9,298.0,-9.47,-6.3,0.13," rekharsky, m. v.; goldberg, r. n.; schwarz, f. p.; tewari, y. b.; ross, p. d.; yamashoji, y.; inoue, y. j. am. chem. soc. 1995, 117, 8830-8840.",cnc(c)c(o)c1=cc=cc=c1,3.17,True 154,sulfobutylether-beta-cd,nc1=cc=c(s(=o)(=o)nc2=nc=cc=n2)c=c1,7.0,298.0,-21.87,-18.7,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",nc1=cc=c(s(=o)(=o)nc2=nc=cc=n2)c=c1,3.17,False 155,carboxymethyl-beta-cyclodextrin,c[c@h](n)c(=o)n[c@@h](cc1=cc=cc=c1)c(=o)o,7.0,298.0,-9.52,-6.35,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",c[c@h](n)c(=o)n[c@@h](cc1=cc=cc=c1)c(=o)o,3.17,False 156,beta-cyclodextrin,c1=cc=c2nc=cc2=c1,7.0,295.0,-10.84,-7.71,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",c1=cc=c2nc=cc2=c1,3.13,False 157,beta-cyclodextrin,c[c@h](n)c(=o)n[c@@h](cc1=cc=c(o)c=c1)c(=o)o,7.0,298.0,-7.36,-10.49,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",c[c@h](n)c(=o)n[c@@h](cc1=cc=c(o)c=c1)c(=o)o,3.13,True 158,alpha-cyclodextrin,o=s(=o)(o)c1=cc=c2c=cc(s(=o)(=o)o)=cc2=c1,7.0,298.0,-12.98,-9.89,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",o=s(=o)(o)c1=cc=c2c=cc(s(=o)(=o)o)=cc2=c1,3.09,False 159,beta-cyclodextrin,cn(c)cccn1c2=cc=cc=c2ccc2=cc=cc=c21,7.0,298.0,-10.84,-7.77,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",cn(c)cccn1c2=cc=cc=c2ccc2=cc=cc=c21,3.07,False 160,beta-cyclodextrin,fluocinolone acetonide,7.0,298.0,-14.1,-17.16,0.0," wallimann, p.; marti, t.; fu¨rer, a.; diederich, f. steroids in molecularrecognition. chem. rev. 1997, 97, 1567-1608.",cc1(c)o[c@@h]2c[c@h]3[c@@h]4c[c@h](f)c5=cc(=o)c=c[c@]5(c)[c@@]4(f)[c@@h](o)c[c@]3(c)[c@]2(c(=o)co)o1,3.06,False 161,methyl beta-cyclodextrin,trans-anethole,7.0,298.0,-18.64,-21.7,0.0,"kfoury m, auezova l, greige-gerges h, ruellan s, fourmentin s(2014b) cyclodextrin, an efficient tool for trans-anethole encap-sulation: chromatographic, spectroscopic, thermal and structuralstudies. food chem 164:454–461. https://doi.org/10.1016/j.foodchem.2014.05.052",c/c=c/c1=cc=c(oc)c=c1,3.06,False 162,alpha-cyclodextrin,1-adamantanecarboxylic acid,7.0,298.0,-10.84,-7.79,0.0,"gelb, r.i.; schwartz, l.m.; laufer, d.a. bioorg. chem. 1980, 9, 450.",o=c(o)c12cc3cc(cc(c3)c1)c2,3.05,False 163,gamma-cyclodextrin,meclizine,7.0,298.0,-10.25,-7.21,0.0,"tong, w.-q.; lach, j.l.; chin, t.-f.; guillory, j.k. pharm. res. 1991, 8, 951.",cc1=cc=cc(cn2ccn(c(c3=cc=cc=c3)c3=cc=c(cl)c=c3)cc2)=c1,3.04,False 164,beta-cyclodextrin,1-naphthalenesulfonate,7.0,298.0,-19.43,-22.47,0.3," inoue, y.; hakushi, t.; liu, y.; tong, l.-h.; shen, b.-j.; jin, d.- s. j. am. chem. soc. 1993, 115, 475-481.",o=s(=o)([o-])c1=cc=cc2=cc=cc=c12,3.04,False 165,beta-cyclodextrin,clc12ccc(cl)(cc1)n=n2,7.0,298.0,-16.45,-19.49,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",clc12ccc(cl)(cc1)n=n2,3.04,False 166,beta-cyclodextrin,dansylalanine,7.0,298.0,-10.45,-7.42,0.0," kinoshita, t.; iinuma, f.; tsuji, a. chem. pharm. bull. 1974, 22, 2413-2420.",c[c@h](ns(=o)(=o)c1=cc=cc2=c(n(c)c)c=cc=c12)c(=o)o,3.03,True 167,beta-cyclodextrin,o=c1oc(c2=cc=cc3=c(o)c=cc=c23)(c2=cc=c(o)c3=cc=cc=c23)c2=cc=cc=c12,7.0,298.0,-9.03,-6.04,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",o=c1oc(c2=cc=cc3=c(o)c=cc=c23)(c2=cc=c(o)c3=cc=cc=c23)c2=cc=cc=c12,2.99,False 168,beta-cyclodextrin,benz[a]anthracene,7.0,298.0,-11.33,-8.34,0.0,"blyshak, l.a.; warner, i.m.; patonay, g. anal. chim. acta 1990, 232, 239.",c1=cc=c2c=c3c(=cc2=c1)c=cc1=cc=cc=c13,2.99,False 169,beta-cyclodextrin,o=c(o)c[c@@h](nc(=o)occ1=cc=cc=c1)c(=o)o,7.0,298.0,-8.01,-10.98,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",o=c(o)c[c@@h](nc(=o)occ1=cc=cc=c1)c(=o)o,2.97,True 170,hp-beta-cd,cs(=o)(=o)nc1=cc=c([n+](=o)[o-])c=c1oc1=cc=cc=c1,7.0,301.0,-12.03,-9.08,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",cs(=o)(=o)nc1=cc=c([n+](=o)[o-])c=c1oc1=cc=cc=c1,2.95,False 171,beta-cyclodextrin,3-methylacetanilide,7.0,298.0,-14.57,-11.62,0.0,"jones, s.p.; parr, g.d. int. j. pharm. 1987, 36, 223.",cc(=o)nc1=cc=cc(c)=c1,2.95,False 172,beta-cyclodextrin,c[c@h](co)cbr,6.9,298.0,-14.56,-11.61,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",c[c@h](co)cbr,2.95,True 173,alpha-cyclodextrin,benzoate,7.0,298.0,-14.72,-11.78,0.1," gelb, r. i.; schwartz, l. m.; johnson, r. f.; laufer, d. a. j. am. chem. soc. 1979, 101, 1869-1874.",o=c([o-])c1=cc=cc=c1,2.94,False 174,beta-cyclodextrin,o=c(o)[c@@h]1cccn1c1=cc=c([n+](=o)[o-])c=c1,6.0,298.0,-10.25,-7.32,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",o=c(o)[c@@h]1cccn1c1=cc=c([n+](=o)[o-])c=c1,2.93,False 175,sulfobutylether-beta-cd,cc1=cc=nc(ns(=o)(=o)c2=cc=c(n)c=c2)=n1,7.0,298.0,-10.58,-7.66,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",cc1=cc=nc(ns(=o)(=o)c2=cc=c(n)c=c2)=n1,2.92,False 176,hp-beta-cd,lilial,7.0,298.0,-20.39,-23.31,0.0,"decock g, landy d, surpateanu g, fourmentin s (2008) study of theretention of aroma components by cyclodextrins by static head-space gas chromatography. j incl phenom macrocycl 62:297–302",cc(c=o)cc1=cc=c(c(c)(c)c)c=c1,2.92,False 177,beta-cyclodextrin,bdbm36101,6.9,298.0,-10.58,-7.7,0.0,j am chem soc 122: 4418-35 (2000),oc[c@@h](o)c1=cc=cc=c1,2.88,False 178,alpha-cyclodextrin,l-phenylalanine,5.01,298.0,-12.12,-9.26,2.4," rekharsky, m. v.; schwarz, f. p.; tewari, y. b.; goldberg, r. n. j. phys. chem. 1994, 98, 10282-10288.",n[c@@h](cc1=cc=cc=c1)c(=o)o,2.86,True 179,beta-cyclodextrin,ccccc1c(=o)n(c2=cc=cc=c2)n(c2=cc=cc=c2)c1=o,7.5,298.0,-10.42,-13.28,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",ccccc1c(=o)n(c2=cc=cc=c2)n(c2=cc=cc=c2)c1=o,2.86,False 180,alpha-cyclodextrin,chlorcyclizine,7.0,298.0,-8.65,-5.8,0.0," mwakibete, h.; bloor, d. m.; wyn-jones, e. j. inclusion phenom. mol. recognit. chem. 1991, 10, 497-505.",cn1ccn(c(c2=cc=cc=c2)c2=cc=c(cl)c=c2)cc1,2.85,False 181,alpha-cyclodextrin,o=c(o)[c@h](cc1=cc=c(f)c=c1)nc(=o)c(f)(f)f,7.0,298.0,-16.6,-13.76,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",o=c(o)[c@h](cc1=cc=c(f)c=c1)nc(=o)c(f)(f)f,2.84,True 182,beta-cyclodextrin,o=ccc(o)c(o)co,7.0,298.0,-8.68,-5.85,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",o=ccc(o)c(o)co,2.83,False 183,beta-cyclodextrin,glycoursodeoxycholate,7.0,298.0,-9.54,-6.71,0.0,"tan, x.; lindenbaum, s. int. j. pharm. 1991, 74, 127.",c[c@h](ccc(=o)ncc(=o)[o-])[c@h]1cc[c@h]2[c@@h]3[c@@h](o)c[c@@h]4c[c@h](o)cc[c@]4(c)[c@h]3cc[c@@]21c,2.83,False 184,alpha-cyclodextrin,o[c@h]1cccccc[c@h]1o,7.0,298.0,-13.46,-16.24,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",o[c@h]1cccccc[c@h]1o,2.78,False 185,beta-cyclodextrin,3-ethylphenyl acetate,10.0,298.0,-16.89,-19.67,3.0," vanetten, r. l.; sebastian, j. f.; clowes, g. a.; bender, m. l. j. am. chem. soc. 1967, 89, 3242-3253.",ccc1=cc=cc(oc(c)=o)=c1,2.78,False 186,carboxymethyl-beta-cyclodextrin,c[c@@h](n)c(=o)n[c@h](cc1=cc=cc=c1)c(=o)o,7.0,298.0,-8.16,-5.39,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",c[c@@h](n)c(=o)n[c@h](cc1=cc=cc=c1)c(=o)o,2.77,False 187,beta-cyclodextrin,benzoic acid,7.0,298.0,-5.86,-8.61,0.0," inoue, y.; hakushi, t.; liu, y.; tong, l.-h.; shen, b.-j.; jin, d.-s.thermodynamics of molecular recognition by cyclodextrins. 1. calorimetric titration of inclusion complexation of naphthalene- sulfonates with r-, 􏰅-, and γ-cyclodextrins: enthalpy-entropy compensation. j. am. chem. soc. 1993, 115, 475-481.",o=c(o)c1=cc=cc=c1,2.75,False 188,beta-cyclodextrin,myrcene,7.0,298.0,-8.12,-10.83,0.0,"ciobanu a, landy d, fourmentin s (2013) complexation efficiencyof cyclodextrins for volatile flavor compounds. food res int53(1):110–114. https ://doi.org/10.1016/j.foodr es.2013.03.048",c=cc(=c)ccc=c(c)c,2.71,False 189,alpha-cyclodextrin,2-norbornaneacetate,7.0,298.0,-20.28,-17.6,0.0," inoue, y.; hakushi, t.; liu, y.; tong, l.-h.; shen, b.-j.; jin, d.-s.thermodynamics of molecular recognition by cyclodextrins. 1. calorimetric titration of inclusion complexation of naphthalene- sulfonates with r-, 􏰅-, and γ-cyclodextrins: enthalpy-entropy compensation. j. am. chem. soc. 1993, 115, 475-481.",o=c(o)cc1cc2ccc1c2,2.68,False 190,hp-beta-cd,o=c(o)c(f)(f)c(f)(f)c(f)(f)c(f)(f)c(f)(f)c(f)(f)c(f)(f)f,7.0,298.0,-16.02,-18.7,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",o=c(o)c(f)(f)c(f)(f)c(f)(f)c(f)(f)c(f)(f)c(f)(f)c(f)(f)f,2.68,False 191,alpha-cyclodextrin,o=c(o)c(f)(f)c(f)(f)c(f)(f)c(f)(f)c(f)(f)c(f)(f)c(f)(f)c(f)(f)f,7.0,298.0,-8.98,-11.65,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",o=c(o)c(f)(f)c(f)(f)c(f)(f)c(f)(f)c(f)(f)c(f)(f)c(f)(f)c(f)(f)f,2.67,False 192,alpha-cyclodextrin,o=c(o)cc[c@@h](nc(=o)occ1=cc=cc=c1)c(=o)n[c@@h](cc1=cc=c(o)c=c1)c(=o)o,6.9,298.0,-11.21,-13.88,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",o=c(o)cc[c@@h](nc(=o)occ1=cc=cc=c1)c(=o)n[c@@h](cc1=cc=c(o)c=c1)c(=o)o,2.67,True 193,beta-cyclodextrin,cyclobarbital,5.0,298.0,-15.78,-13.13,0.0," otagiri, m.; miyaji, t.; uekama, k.; ikeda, k. chem. pharm. bull. 1976, 24, 1146-1154.",ccc1(c2=ccccc2)c(=o)nc(=o)nc1=o,2.65,False 194,beta-cyclodextrin,cc(c)=cccc(c)=cco,7.2,298.0,-12.16,-14.78,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",cc(c)=cccc(c)=cco,2.62,False 195,gamma-cyclodextrin,phenol,7.0,295.0,-16.15,-13.55,1.0672956909890137,"andrew w. lantz, michael a. rodriguez, sean m. wetterer, daniel w. armstrong, estimation of association constants between oral malodor components and various native and derivatized cyclodextrins, analytica chimica acta, volume 557, issues 1–2, 2006, pages 184-190, issn 0003-2670, https://doi.org/10.1016/j.aca.2005.10.005.",oc1=cc=cc=c1,2.6,False 196,hp-beta-cd,o=c1cc(=o)nc(=o)n1,5.5,298.0,-14.99,-17.57,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",o=c1cc(=o)nc(=o)n1,2.58,False 197,alpha-cyclodextrin,dl-xylose,7.0,298.0,-9.87,-12.4,0.7," danil de namor, a. f.; blackett, p. m.; cabaleiro, m. c.; al rawl, j. m. a. j. chem. soc., faraday trans. 1994, 90, 845-847.",o=c[c@h](o)[c@@h](o)[c@h](o)co,2.53,True 198,beta-cyclodextrin,bdbm36100,6.9,298.0,-8.8,-6.3,0.0,j am chem soc 122: 4418-35 (2000),oc[c@h](o)c1=cc=cc=c1,2.5,False 199,beta-cyclodextrin,m-xylene,7.0,298.0,-15.41,-17.91,0.0,"sanemasa, i.; akamine, y. bull. chem. soc. jpn. 1987, 60, 2059.",cc1=cc=cc(c)=c1,2.5,False 200,hp-beta-cd,camphene,7.0,298.0,-15.08,-12.59,0.0,"ciobanu a, landy d, fourmentin s (2013) complexation efficiencyof cyclodextrins for volatile flavor compounds. food res int53(1):110–114. https ://doi.org/10.1016/j.foodr es.2013.03.048",c=c1c2ccc(c2)c1(c)c,2.49,False 201,alpha-cyclodextrin,4-chlorocinnamic acid,7.0,298.0,-7.28,-4.79,0.0,"uekama, k.; otagiri, m.; kanie, y.; tanaka, s.; ikeda, k. chem. pharm. bull. 1975, 23, 1421",o=c(o)/c=c/c1=cc=c(cl)c=c1,2.49,False 202,hp-beta-cd,ccccc(=o)o,7.0,295.0,-15.92,-13.44,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",ccccc(=o)o,2.48,False 203,alpha-cyclodextrin,4-methoxycinnamic acid,7.0,298.0,-17.88,-15.4,0.0,"uekama, k.; otagiri, m.; kanie, y.; tanaka, s.; ikeda, k. chem. pharm. bull. 1975, 23, 1421",coc1=cc=c(/c=c/c(=o)o)c=c1,2.48,False 204,beta-cyclodextrin,c=c[c@h]1cn2cc[c@h]1c[c@h]2[c@@h](o)c1=cc=nc2=cc=cc=c12,7.2,298.0,-14.91,-17.37,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",c=c[c@h]1cn2cc[c@h]1c[c@h]2[c@@h](o)c1=cc=nc2=cc=cc=c12,2.46,False 205,alpha-cyclodextrin,diphenidol,7.0,298.0,-5.71,-3.26,0.0,"tong, w.-q.; lach, j.l.; chin, t.-f.; guillory, j.k. pharm. res. 1991, 8, 951.",oc(ccc[nh+]1ccccc1)(c1=cc=cc=c1)c1=cc=cc=c1,2.45,False 206,alpha-cyclodextrin,eugenol,7.0,298.0,-11.26,-8.81,0.0,"decock g, landy d, surpateanu g, fourmentin s (2008) study of theretention of aroma components by cyclodextrins by static head-space gas chromatography. j incl phenom macrocycl 62:297–302",c=ccc1=cc=c(o)c(oc)=c1,2.45,False 207,beta-cyclodextrin,coc(=o)c=cc1=cc=cc=c1,7.0,298.0,-16.62,-19.04,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",coc(=o)c=cc1=cc=cc=c1,2.42,False 208,beta-cyclodextrin,o=c1c=cc(=c2c=c(c3=cc=cc=c3)c=c(c3=cc=cc=c3)n2c2=cc=cc=c2)c=c1,7.0,298.0,-14.21,-11.8,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",o=c1c=cc(=c2c=c(c3=cc=cc=c3)c=c(c3=cc=cc=c3)n2c2=cc=cc=c2)c=c1,2.41,False 209,beta-cyclodextrin,benzoylacetic acid,7.0,323.0,-11.96,-14.35,0.2," straub, t. s.; bender, m. l. j. am. chem. soc. 1972, 94, 8881- 8888.",o=c(o)cc(=o)c1=cc=cc=c1,2.39,False 210,beta-cyclodextrin,4-ethoxyphenyl acetate,7.0,298.0,-11.03,-8.66,0.0," matsui, y.; nishioka, t.; fujita, t. quantitative structure-reactivityanalysis of the inclusion mechanism by cyclodextrins. topics curr. chem. 1985, 128, 61-89.",ccoc1=cc=c(oc(c)=o)c=c1,2.37,False 211,alpha-cyclodextrin,bdbm36030,6.9,297.9,-16.48,-18.84,0.0,j am chem soc 117: 8830-40 (1995),cc1=cc=c(cc[nh3+])c=c1,2.36,False 212,hp-beta-cd,valeric acid,7.0,295.0,-15.85,-13.53,0.1418890811992987,"andrew w. lantz, michael a. rodriguez, sean m. wetterer, daniel w. armstrong, estimation of association constants between oral malodor components and various native and derivatized cyclodextrins, analytica chimica acta, volume 557, issues 1–2, 2006, pages 184-190, issn 0003-2670, https://doi.org/10.1016/j.aca.2005.10.005.",ccccc(=o)o,2.32,False 213,hp-beta-cd,benzyl alcohol,7.0,298.0,-16.66,-18.96,0.0,"decock g, landy d, surpateanu g, fourmentin s (2008) study of theretention of aroma components by cyclodextrins by static head-space gas chromatography. j incl phenom macrocycl 62:297–302",occ1=cc=cc=c1,2.3,False 214,beta-cyclodextrin,4-benzoylbenzoic acid,7.0,298.0,-10.06,-7.77,0.0,"matsuura, n.; takanaka, s.; tokura, n. j. chem. soc., perkin trans. 2 1977, 1419.",o=c([o-])c1=cc=c(c(=o)c2=cc=cc=c2)c=c1,2.29,False 215,alpha-cyclodextrin,5-ethyl-5-n-heptylbarbituric acid,7.0,298.0,-12.52,-14.8,0.0,"uekama, k.; hirayama, f.; nasu, s.; matsuo, n.; irie, t. chem. pharm. bull. 1978, 26, 3477",cccccccc1(cc)c(=o)nc(=o)nc1=o,2.28,False 216,alpha-cyclodextrin,cyclobutanol,7.0,298.0,-11.77,-9.5,0.0," matsui, y.; nishioka, t.; fujita, t. quantitative structure-reactivityanalysis of the inclusion mechanism by cyclodextrins. topics curr. chem. 1985, 128, 61-89.",oc1ccc1,2.27,False 217,beta-cyclodextrin,acetophenone,7.0,298.0,-12.19,-14.45,0.0," liu, l.; guo, q.-x. wavelet neural network and its application to the inclusion of (cid:226)-cyclodextrin with benzene derivatives. j. chem. inf. comput. sci. 1999, 39, 133-138.",cc(=o)c1=cc=cc=c1,2.26,False 218,alpha-cyclodextrin,bdbm36121,6.9,298.0,-9.97,-12.22,0.0,j am chem soc 126: 14224-33 (2004),o=c(o)cc[c@@h](nc(=o)occ1=cc=cc=c1)c(=o)n[c@@h](cc1=cc=c(o)c=c1)c(=o)o,2.25,True 219,alpha-cyclodextrin,ccccccco,5.5,298.0,-15.17,-17.4,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",ccccccco,2.23,False 220,alpha-cyclodextrin,cc(c)[c@h](nc(=o)c1=cc=c(f)c=c1)c(=o)o,7.0,298.0,-18.36,-20.58,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",cc(c)[c@h](nc(=o)c1=cc=c(f)c=c1)c(=o)o,2.22,True 221,hp-beta-cd,cccccccccccc,7.0,298.0,-21.31,-23.51,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",cccccccccccc,2.2,False 222,alpha-cyclodextrin,cc(=o)oc1=cc=c(cl)c=c1,7.0,298.0,-13.2,-15.4,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",cc(=o)oc1=cc=c(cl)c=c1,2.2,False 223,gamma-cyclodextrin,methanethiol,7.0,298.0,-9.87,-7.68,0.096041947445109,"a.w. lantz, s.m. wetterer, d.w. armstrong, anal. bioanal. chem. 383 (2005) 160.",cs,2.19,False 224,beta-cyclodextrin,cc1=cc=c(c(=o)o[c@@h](c(=o)o)[c@@h](oc(=o)c2=cc=c(c)c=c2)c(=o)o)c=c1,6.9,298.0,-15.95,-18.14,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",cc1=cc=c(c(=o)o[c@@h](c(=o)o)[c@@h](oc(=o)c2=cc=c(c)c=c2)c(=o)o)c=c1,2.19,True 225,alpha-cyclodextrin,cc(o)ccc(c)o,7.0,298.0,-14.95,-17.13,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",cc(o)ccc(c)o,2.18,False 226,hp-beta-cd,trans-anethole,7.0,298.0,-11.72,-9.54,0.0,"kfoury m, auezova l, greige-gerges h, ruellan s, fourmentin s(2014b) cyclodextrin, an efficient tool for trans-anethole encap-sulation: chromatographic, spectroscopic, thermal and structuralstudies. food chem 164:454–461. https://doi.org/10.1016/j.foodchem.2014.05.052",c/c=c/c1=cc=c(oc)c=c1,2.18,False 227,beta-cyclodextrin,ethyl 4-aminobenzoate,7.0,298.0,-12.9,-10.73,0.0," klein, c. th.; polheim, d.; viernstein, h.; wolschann, p. a methodfor predicting the free energies of complexation between (cid:226)-cyclodextrin and guest molecules. j. incl. phenom. macro. chem. 2000, 36, 409- 423.",ccoc(=o)c1=cc=c(n)c=c1,2.17,False 228,alpha-cyclodextrin,ccccn1c=cn=c1,7.0,298.0,-13.59,-15.76,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",ccccn1c=cn=c1,2.17,False 229,trimethyl-beta-cyclodextrin,cc1=nc=cc2=c1nc1=cc=cc=c12,7.8,295.0,-13.24,-15.4,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",cc1=nc=cc2=c1nc1=cc=cc=c12,2.16,False 230,beta-cyclodextrin,4-bromocinnamic acid,7.0,298.0,-14.31,-16.47,0.0,"uekama, k.; otagiri, m.; kanie, y.; tanaka, s.; ikeda, k. chem. pharm. bull. 1975, 23, 1421",o=c([o-])/c=c/c1=cc=c(br)c=c1,2.16,False 231,methyl beta-cyclodextrin,alpha-pinene,7.0,298.0,-10.22,-8.08,0.0,"ciobanu a, landy d, fourmentin s (2013) complexation efficiencyof cyclodextrins for volatile flavor compounds. food res int53(1):110–114. https ://doi.org/10.1016/j.foodr es.2013.03.048",cc1=ccc2cc1c2(c)c,2.14,False 232,alpha-cyclodextrin,4-nitroimidazole,7.0,298.0,-16.62,-14.5,0.0,"wong, a.b.; lin, s.-f.; connors, k.a. j. pharm. sci. 1983, 72, 388.",o=[n+]([o-])c1=cn=cn1,2.12,False 233,beta-cyclodextrin,n-ethylaniline,7.0,298.0,-13.02,-15.13,0.0," liu, l.; guo, q.-x. wavelet neural network and its application to the inclusion of (cid:226)-cyclodextrin with benzene derivatives. j. chem. inf. comput. sci. 1999, 39, 133-138.",ccnc1=cc=cc=c1,2.11,False 234,beta-cyclodextrin,bdbm36020,6.9,297.9,-14.3,-16.4,0.0,j am chem soc 117: 8830-40 (1995),coc1=cc=c(cc[nh3+])c=c1o,2.1,False 235,"2,6-di-o-methyl-beta-cyclodextrin",cc(c=cc1=c(c)cccc1(c)c)=cc=cc(c)=cc(=o)o,7.0,298.0,-11.26,-13.36,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",cc(c=cc1=c(c)cccc1(c)c)=cc=cc(c)=cc(=o)o,2.1,False 236,beta-cyclodextrin,c[n+](c)(c)cccccc1=cc=c(br)c2=cc=cc=c12,7.0,298.0,-11.96,-14.05,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",c[n+](c)(c)cccccc1=cc=c(br)c2=cc=cc=c12,2.09,False 237,alpha-cyclodextrin,ccc(c)o,6.9,298.0,-15.98,-13.93,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",ccc(c)o,2.05,True 238,gamma-cyclodextrin,chlordiazepoxide,7.0,298.0,-10.68,-8.66,0.0,"uekama, k.; narisawa, s.; hirayam, f.; otagiri, m. int. j. pharm. 1983, 16, 327.",cn=c1cn(o)c(c2=cc=cc=c2)=c2c=c(cl)c=cc2=n1,2.02,False 239,beta-cyclodextrin,thiocyanate,7.0,298.0,-16.46,-18.41,0.0,"wojcik, j.f.; rohrbach, r.p. j. phys. chem 1975, 79, 2251.",n#c[s-],1.95,False 240,beta-cyclodextrin,ethinyloestradiol,7.0,298.0,-17.21,-19.15,0.0," sadlej-sosnowska, n. j. chromatogr. a 1996, 728, 89-95.",c#c[c@]1(o)cc[c@h]2[c@@h]3ccc4=cc(o)=cc=c4[c@h]3cc[c@@]21c,1.94,False 241,hp-beta-cd,ccoc(=o)c(c)(c)oc1=cc=c(cl)c=c1,7.0,298.0,-21.57,-23.51,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",ccoc(=o)c(c)(c)oc1=cc=c(cl)c=c1,1.94,False 242,beta-cyclodextrin,o=c(c1=nncc1c1=cc=c(o)c=c1)c1=cc=nc=c1,7.0,298.0,-10.01,-8.07,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",o=c(c1=nncc1c1=cc=c(o)c=c1)c1=cc=nc=c1,1.94,False 243,beta-cyclodextrin,cc(=o)n[c@@h](cc1=cnc2=cc=cc=c12)c(=o)o,7.0,298.0,-8.16,-10.1,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",cc(=o)n[c@@h](cc1=cnc2=cc=cc=c12)c(=o)o,1.94,True 244,beta-cyclodextrin,3-nitrobenzoic acid,7.0,298.0,-16.17,-18.1,0.0,"pitchumani, k.; vellayappan, m. j. inclusion phenom. 1993, 14, 157.",o=c(o)c1=cc=cc([n+](=o)[o-])=c1,1.93,False 245,hp-beta-cd,cc(c)c(=o)o,7.0,295.0,-23.39,-21.47,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",cc(c)c(=o)o,1.92,False 246,beta-cyclodextrin,imipramine,7.0,298.0,-21.76,-19.84,0.0,"valsami, g.n.; koupparis, m.a.; macheras, p.e. pharm. res. 1992, 9, 94.",c[nh+](c)cccn1c2=cc=cc=c2ccc2=cc=cc=c21,1.92,False 247,alpha-cyclodextrin,2-methylcyclohexanone,6.9,298.0,-10.01,-8.1,0.5," rekharsky, m. v.; schwarz, f. p.; tewari, y. b.; goldberg, r. n.; tanaka, m.; yamashoji, y. j. phys. chem. 1994, 98, 4098- 4103. rekharsky and inoue",cc1ccccc1=o,1.91,False 248,beta-cyclodextrin,o=cc=cc=cc=cc1=cc=cc1,7.0,298.0,-8.22,-6.32,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",o=cc=cc=cc=cc1=cc=cc1,1.9,False 249,gamma-cyclodextrin,perfluoro-n-octanoic acid,7.0,298.0,-7.03,-5.13,0.0,"guo, w.; fung, b.m.; christian, s.d. langmuir 1992, 8, 446.",o=c([o-])c(f)(f)c(f)(f)c(f)(f)c(f)(f)c(f)(f)c(f)(f)c(f)(f)f,1.9,False 250,beta-cyclodextrin,cc1=cc=cc(c)=c1nc(=o)c1ccccn1c,7.0,298.0,-14.39,-16.28,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",cc1=cc=cc(c)=c1nc(=o)c1ccccn1c,1.89,False 251,beta-cyclodextrin,c1=cc=c(c2=cc=nc=c2)c=c1,7.0,298.0,-15.53,-17.42,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",c1=cc=c(c2=cc=nc=c2)c=c1,1.89,False 252,alpha-cyclodextrin,salicylic acid,7.0,298.0,-12.73,-14.6,0.0,"casu, b.; rava, l. ric. sci. 1966, 36, 733.",o=c(o)c1=cc=cc=c1o,1.87,False 253,beta-cyclodextrin,cc(=o)oc1=cc=c(c(=o)o)c=c1[n+](=o)[o-],7.0,298.0,-14.13,-12.26,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",cc(=o)oc1=cc=c(c(=o)o)c=c1[n+](=o)[o-],1.87,False 254,beta-cyclodextrin,phenazine,7.0,298.0,-9.83,-7.97,0.0," carpignano, r.; marzona, m.; cattaneo, e.; quaranta, s. qsar studyof inclusion complexes of heterocyclic compounds with (cid:226)-cyclodextrin. anal. chim. acta 1997, 348, 489-493.",c1=cc=c2n=c3c=cc=cc3=nc2=c1,1.86,False 255,beta-cyclodextrin sulfate,coc(=o)[c@h](cc1=cc=cc=c1)nc(=o)[c@@h](n)cc(=o)o,7.0,298.0,-15.67,-17.52,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",coc(=o)[c@h](cc1=cc=cc=c1)nc(=o)[c@@h](n)cc(=o)o,1.85,True 256,beta-cyclodextrin,c[c@@h](nc(=o)occ1=cc=cc=c1)c(=o)o,6.9,298.0,-12.27,-14.11,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",c[c@@h](nc(=o)occ1=cc=cc=c1)c(=o)o,1.84,True 257,sulfobutylether-beta-cd,3-carene,7.0,298.0,-15.24,-13.42,0.0,"kfoury, m., auezova, l., greige-gerges, h. et al. encapsulation in cyclodextrins to widen the applications of essential oils. environ chem lett 17, 129–143 (2019). https://doi.org/10.1007/s10311-018-0783-y",cc1=ccc2c(c1)c2(c)c,1.82,False 258,beta-cyclodextrin,hydrocortisone,7.0,298.0,-14.18,-12.36,0.0," klein, c. th.; polheim, d.; viernstein, h.; wolschann, p. a methodfor predicting the free energies of complexation between (cid:226)-cyclodextrin and guest molecules. j. incl. phenom. macro. chem. 2000, 36, 409- 423.",c[c@]12c[c@h](o)[c@h]3[c@@h](ccc4=cc(=o)cc[c@@]43c)[c@@h]1cc[c@]2(o)c(=o)co,1.82,False 259,beta-cyclodextrin,ccccs(=o)(=o)o,7.0,298.0,-9.8,-7.99,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",ccccs(=o)(=o)o,1.81,False 260,beta-cyclodextrin,4-iodophenyl acetate,7.0,298.0,-12.44,-10.63,0.0," matsui, y.; nishioka, t.; fujita, t. quantitative structure-reactivityanalysis of the inclusion mechanism by cyclodextrins. topics curr. chem. 1985, 128, 61-89.",cc(=o)oc1=cc=c(i)c=c1,1.81,False 261,beta-cyclodextrin,nc1=cc=c(cl)c=c1,7.0,296.0,-8.12,-6.31,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",nc1=cc=c(cl)c=c1,1.81,False 262,beta-cyclodextrin,coc(=o)[c@h](cc1=cc=cc=c1)nc(=o)[c@@h](n)cc(=o)o,7.4,296.0,-8.11,-6.31,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",coc(=o)[c@h](cc1=cc=cc=c1)nc(=o)[c@@h](n)cc(=o)o,1.8,False 263,gamma-cyclodextrin,coc1=cc=cc=c1c1=nc2=cc=cc=c2s1,7.0,298.0,-20.41,-18.63,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",coc1=cc=cc=c1c1=nc2=cc=cc=c2s1,1.78,False 264,alpha-cyclodextrin,diazepam,7.0,298.0,-6.08,-4.3,0.0,"uekama, k.; narisawa, s.; hirayam, f.; otagiri, m. int. j. pharm. 1983, 16, 327.",cn1c(=o)cn=c(c2=cc=cc=c2)c2=cc(cl)=cc=c21,1.78,False 265,beta-cyclodextrin,3-homoadamantanecarboxylic acid,7.0,298.0,-5.91,-4.13,0.0,"selvidge, l.a.; eftink, m.r. anal. biochem. 1986, 154, 400.",o=c(o)c12ccc3cc(cc(c3)c1)c2,1.78,False 266,alpha-cyclodextrin,prostaglandin f2,7.0,298.0,-5.48,-3.7,0.0,"uekama, k.; hirayama, f. chem. pharm. bull. 1978, 26, 1195.",ccccc[c@h](o)/c=c/[c@h]1[c@h](o)c[c@h](o)[c@@h]1c/c=c/cccc(=o)o,1.78,False 267,gamma-cyclodextrin,bdbm36229,6.9,298.0,-13.34,-11.58,0.0,j org chem 68: 5228-35 (2003),o=c(cnc(=o)occ1=cc=cc=c1)n[c@h](cc1=cnc2=cc=cc=c12)c(=o)o,1.76,True 268,alpha-cyclodextrin,oxazepam,7.0,298.0,-17.16,-15.4,0.0,"uekama, k.; narisawa, s.; hirayam, f.; otagiri, m. int. j. pharm. 1983, 16, 327.",o=c1nc2=cc=c(cl)c=c2c(c2=cc=cc=c2)=nc1o,1.76,False 269,beta-cyclodextrin,bdbm50216627,7.0,303.1,-13.15,-14.9,0.0,j phys chem b 109: 9719-26 (2005),cc(n)c12cc3cc(cc(c3)c1)c2,1.75,False 270,alpha-cyclodextrin,4-nitrophenolate,9.5,298.0,-12.25,-14.0,0.0," harrison, j. c.; eftink, m. r. biopolymers 1982, 21, 1153-1166.",o=[n+]([o-])c1=cc=c([o-])c=c1,1.75,False 271,beta-cyclodextrin,1-aminomethyladamantane,7.0,298.0,-17.15,-15.4,0.0,"gelb, r.i.; schwartz, l.m. j. inclusion phenom. 1989, 7, 537.",[nh3+]cc12cc3cc(cc(c3)c1)c2,1.75,False 272,alpha-cyclodextrin,"3,5-dimethyl-4-hydroxycinnamic acid",7.0,298.0,-8.63,-6.9,0.0,"bergeron, r.j.; channing, m.a.; mcgovern, k.a.; roberts, w.p. bioorg. chem. 1979, 8, 263",cc1=cc(/c=c/c(=o)o)=cc(c)=c1[o-],1.73,False 273,alpha-cyclodextrin,l-phenylalanine,11.3,298.0,-19.31,-21.02,0.1," castronuovo, g.; elia, v.; fessas, d.; giordano, a.; velleca, f. carbohydr. res. 1995, 272, 31-39.",n[c@@h](cc1=cc=cc=c1)c(=o)o,1.71,False 274,"2,6-di-o-methyl-beta-cyclodextrin",cccnc(c)c(=o)nc1=cc=cc=c1c,7.0,298.0,-12.07,-10.37,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",cccnc(c)c(=o)nc1=cc=cc=c1c,1.7,False 275,methyl beta-cyclodextrin,ccccccccc,7.0,298.0,-11.96,-13.64,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",ccccccccc,1.68,False 276,hp-beta-cd,cc(c(=o)o)c1=cc=cc(c(=o)c2=cc=cc=c2)=c1,7.0,302.0,-20.54,-22.2,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",cc(c(=o)o)c1=cc=cc(c(=o)c2=cc=cc=c2)=c1,1.66,False 277,beta-cyclodextrin,trans-ocimene,7.0,298.0,-9.52,-7.87,0.0,"kfoury m, balan r, landy d, nistor d, fourmentin s (2015a)investigation of the complexation of essential oil componentswith cyclodextrins. supramol chem 27(9):1–10. https://doi.org/10.1080/10610278.2015.1051977",c=c/c(c)=c/cc=c(c)c,1.65,True 278,alpha-cyclodextrin,3-nitrobenzyl alcohol,7.0,298.0,-23.15,-24.8,0.0,"hall, e.s.; ache, h.j. j. phys. chem. 1979, 83, 1805.",o=[n+]([o-])c1=cc=cc(co)=c1,1.65,False 279,beta-cyclodextrin,4-methylacetanilide,7.0,298.0,-13.45,-11.8,0.0,"jones, s.p.; parr, g.d. int. j. pharm. 1987, 36, 223.",cc(=o)nc1=cc=c(c)c=c1,1.65,False 280,methyl beta-cyclodextrin,ncc(=o)n[c@@h](cc1=cc=c(o)c=c1)c(=o)o,7.4,296.0,-11.35,-9.71,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",ncc(=o)n[c@@h](cc1=cc=c(o)c=c1)c(=o)o,1.64,False 281,alpha-cyclodextrin,cccccc(c)o,7.0,298.0,-12.65,-14.28,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",cccccc(c)o,1.63,False 282,sulfobutylether-beta-cd,nc1=cc=c(s(=o)(=o)c2=cc=c(n)c=c2)c=c1,7.0,298.0,-17.07,-18.7,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",nc1=cc=c(s(=o)(=o)c2=cc=c(n)c=c2)c=c1,1.63,False 283,alpha-cyclodextrin,"2,5-hexanediol",7.0,298.0,-12.54,-10.92,0.7," andini, s.; castronuovo, g.; elia, v.; gallotta, e. carbohydr. res. 1991, 217, 87-97.",cc(o)ccc(c)o,1.62,False 284,beta-cyclodextrin,"3,4-dihydroxybenzoic acid",7.0,298.0,-4.06,-5.68,0.0,"cai, y.; gaffney, s.h.; lilley, t.h.; magnolato, d.; martin, r.; spencer, c.m.; haslam, e. j. chem. soc., perkin trans. 2 1990, 2197.",o=c(o)c1=cc=c(o)c(o)=c1,1.62,False 285,alpha-cyclodextrin,4-bromocinnamic acid,7.0,298.0,-3.92,-2.3,0.0,"uekama, k.; otagiri, m.; kanie, y.; tanaka, s.; ikeda, k. chem. pharm. bull. 1975, 23, 1421",o=c([o-])/c=c/c1=cc=c(br)c=c1,1.62,False 286,beta-cyclodextrin,4-n-propylphenol,7.0,298.0,-8.67,-7.05,0.0,"kano, k.; tamiya, y.; hashimoto, s. j. inclusion phenom. 1992, 13, 287.",cccc1=cc=c(o)c=c1,1.62,False 287,alpha-cyclodextrin,"1,4-dihydroxybenzene",7.0,298.0,-6.78,-8.38,0.0,"siimer, e.; kõbu, m.; kurvitis, m. thermochim. acta 1990, 170, 89.",oc1=cc=c(o)c=c1,1.6,False 288,alpha-cyclodextrin,1-hexylcarbamoyl-5-fluorouracil,7.0,298.0,-11.88,-10.29,0.0,"kikuchi, k.; uemura, y.; hirayama, f.; otagiri, m.; uekama, k. j. inclusion phenom. 1984, 2623",ccccccnc(=o)n1c=c(f)c(=o)nc1=o,1.59,False 289,hp-beta-cd,coc(=o)c1=cc=c(o)c=c1,7.4,298.0,-12.84,-11.26,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",coc(=o)c1=cc=c(o)c=c1,1.58,False 290,hp-beta-cd,cc1oc(n2c=nc3=c(n)n=cn=c32)c(o)c1o,7.0,298.0,-10.96,-9.38,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",cc1oc(n2c=nc3=c(n)n=cn=c32)c(o)c1o,1.58,False 291,alpha-cyclodextrin,bdbm36197,6.9,298.0,-14.98,-13.41,0.0,j phys chem b 101: 87-100 (1997),c=cccccc(=o)[o-],1.57,False 292,beta-cyclodextrin,fluorene,7.0,298.0,-15.63,-17.2,0.0,"wu, y.; ishibashi, k.; deguchi, t.; sanemasa, i. bull. chem. soc. jpn. 1990, 63, 3450.",c1=cc=c2c(=c1)cc1=cc=cc=c12,1.57,False 293,beta-cyclodextrin,phenetole,7.0,298.0,-10.58,-9.01,0.0," liu, l.; guo, q.-x. wavelet neural network and its application to the inclusion of (cid:226)-cyclodextrin with benzene derivatives. j. chem. inf. comput. sci. 1999, 39, 133-138.",ccoc1=cc=cc=c1,1.57,False 294,beta-cyclodextrin,cc12ccc(cc1=o)c2(c)c,7.0,300.0,-14.56,-16.1,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",cc12ccc(cc1=o)c2(c)c,1.54,False 295,gamma-cyclodextrin,o=c(o)c(f)(f)c(f)(f)c(f)(f)c(f)(f)c(f)(f)c(f)(f)c(f)(f)c(f)(f)f,7.0,298.0,-9.7,-8.17,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",o=c(o)c(f)(f)c(f)(f)c(f)(f)c(f)(f)c(f)(f)c(f)(f)c(f)(f)c(f)(f)f,1.53,False 296,alpha-cyclodextrin,1-benzylimidazole,7.0,298.0,-18.32,-19.85,0.0," rekharsky, m. v.; goldberg, r. n.; schwarz, f. p.; tewari, y. b.;ross, p. d.; yamashoji, y.; inoue, y. thermodynamic and nuclear magnetic resonance study of the interactions of r- and 􏰅-cyclodextrin with model substances: phenethylamine, ephedrines, and related substances. j. am. chem. soc. 1995, 117, 8830-8840.",c1=cc=c(cn2c=cn=c2)c=c1,1.53,False 297,alpha-cyclodextrin,4-nitrophenyl octanoate,7.0,298.0,-11.68,-10.16,0.0,"bonora, g.m.; fornasier, r.; scrimin, p.; tonellato, u. j. chem. soc., perkin trans. 2 1985, 367",cccccccc(=o)oc1=cc=c([n+](=o)[o-])c=c1,1.52,False 298,beta-cyclodextrin,coc(=o)c1=cc=c2c=cc3=cc=cc4=cc=c1c2=c34,7.0,298.0,-12.4,-10.89,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",coc(=o)c1=cc=c2c=cc3=cc=cc4=cc=c1c2=c34,1.51,False 299,beta-cyclodextrin,l-mandelic acid,7.0,298.0,-17.24,-18.74,0.0,"takahashi, t.; ohtsuka, y.; nakada, s.; hattori, k. j. inclusion phenom. 1991, 10, 63.",o=c([o-])[c@@h](o)c1=cc=cc=c1,1.5,True 300,methyl beta-cyclodextrin,occ1=cc=cc=c1,5.8,298.0,-19.87,-21.37,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",occ1=cc=cc=c1,1.5,False 301,alpha-cyclodextrin,valeric acid,7.0,295.0,-19.08,-20.58,0.1606396228510291,"andrew w. lantz, michael a. rodriguez, sean m. wetterer, daniel w. armstrong, estimation of association constants between oral malodor components and various native and derivatized cyclodextrins, analytica chimica acta, volume 557, issues 1–2, 2006, pages 184-190, issn 0003-2670, https://doi.org/10.1016/j.aca.2005.10.005.",ccccc(=o)o,1.5,False 302,beta-cyclodextrin,o=c(o)[c@@h](o)c1ccccc1,6.9,298.0,-15.95,-17.44,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",o=c(o)[c@@h](o)c1ccccc1,1.49,False 303,beta-cyclodextrin,3-ethoxyphenol,7.0,298.0,-12.86,-11.38,0.0," matsui, y.; nishioka, t.; fujita, t. quantitative structure-reactivityanalysis of the inclusion mechanism by cyclodextrins. topics curr. chem. 1985, 128, 61-89.",ccoc1=cc=cc(o)=c1,1.48,False 304,beta-cyclodextrin,cc(c)ccc[c@h](c)[c@h]1cc[c@h]2[c@@h]3cc=c4c[c@@h](o)cc[c@@]4(c)[c@h]3cc[c@]21c,7.0,298.0,-10.85,-12.33,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",cc(c)ccc[c@h](c)[c@h]1cc[c@h]2[c@@h]3cc=c4c[c@@h](o)cc[c@@]4(c)[c@h]3cc[c@]21c,1.48,False 305,alpha-cyclodextrin,1-methylnaphthalene,7.0,298.0,-17.38,-15.9,0.0,"fujiki, m.; deguchi, t.; sanemasa, i. bull. chem. soc. jpn. 1988, 61, 1163.",cc1=cc=cc2=cc=cc=c12,1.48,False 306,alpha-cyclodextrin,2-nitrobenzoic acid,7.0,298.0,-17.66,-16.2,0.0,"pendergast, d.d.; connors, k.a. bioorg. chem. 1985, 13, 150.",o=c([o-])c1=cc=cc=c1[n+](=o)[o-],1.46,False 307,alpha-cyclodextrin,4-aminobenzoic acid,7.0,298.0,-15.62,-17.07,0.4," lewis, e. a.; hansen, l. d. j. chem. soc., perkin trans. 2 1973, 2081-2085.",nc1=cc=c(c(=o)o)c=c1,1.45,False 308,beta-cyclodextrin,4-nitroaniline,7.0,298.0,-10.53,-9.08,0.0,"buvari, a.; barcza, l. j. chem. soc., perkin trans. 2 1988, 543.",[nh3+]c1=cc=c([n+](=o)[o-])c=c1,1.45,False 309,alpha-cyclodextrin,4-methylphenol,4.0,298.0,-13.18,-11.73,0.3," hirayama, f.; kurihara, m.; uekama, k. int. j. pharm. 1987, 35, 193-199.",cc1=cc=c(o)c=c1,1.45,False 310,alpha-cyclodextrin,fluocinolone acetonide,7.0,298.0,-12.95,-11.5,0.0,"uekama, k.; fujinaga, t.; hirayama, f.; otagiri, m.; yamasaki, m. int. j. pharm. 1982, 10, 1",cc1(c)o[c@@h]2c[c@h]3[c@@h]4c[c@h](f)c5=cc(=o)c=c[c@]5(c)[c@@]4(f)[c@@h](o)c[c@]3(c)[c@]2(c(=o)co)o1,1.45,True 311,beta-cyclodextrin,pyronine b,7.0,298.0,-8.45,-7.0,0.0,"schiller, r.l.; lincoln, s.f.; coates, j.h. j. inclusion phenom. 1987, 5, 59.",ccn(cc)c1=cc=c2c=c3c=cc(=[n+](cc)cc)c=c3oc2=c1,1.45,False 312,beta-cyclodextrin,nimetazepam,7.0,298.0,-12.39,-10.95,0.0," klein, c. th.; polheim, d.; viernstein, h.; wolschann, p. a methodfor predicting the free energies of complexation between (cid:226)-cyclodextrin and guest molecules. j. incl. phenom. macro. chem. 2000, 36, 409- 423.",cn1c(=o)cn=c(c2=cc=cc=c2)c2=cc([n+](=o)[o-])=cc=c21,1.44,False 313,sulfobutylether-beta-cd,trans-anethole,7.0,298.0,-18.6,-17.17,0.0,"kfoury, m., auezova, l., greige-gerges, h. et al. encapsulation in cyclodextrins to widen the applications of essential oils. environ chem lett 17, 129–143 (2019). https://doi.org/10.1007/s10311-018-0783-y",c/c=c/c1=cc=c(oc)c=c1,1.43,False 314,beta-cyclodextrin,n[c@@](cc(=o)o)(cc1=cc=cc=c1)nc=o,6.9,298.0,-8.45,-7.02,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",n[c@@](cc(=o)o)(cc1=cc=cc=c1)nc=o,1.43,True 315,alpha-cyclodextrin,2-hexanol,7.0,298.0,-12.11,-13.54,0.2," andini, s.; castronuovo, g.; elia, v.; gallotta, e. carbohydr. res. 1991, 217, 87-97.",ccccc(c)o,1.43,False 316,beta-cyclodextrin,cc(ccc(=o)ncc(=o)o)c1ccc2c3c(o)cc4cc(o)ccc4(c)c3cc(o)c12c,7.4,298.0,-17.42,-18.81,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",cc(ccc(=o)ncc(=o)o)c1ccc2c3c(o)cc4cc(o)ccc4(c)c3cc(o)c12c,1.39,False 317,gamma-cyclodextrin,o=s(=o)(o)c1=cc=c2c=cc(s(=o)(=o)o)=cc2=c1,7.0,298.0,-17.13,-15.75,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",o=s(=o)(o)c1=cc=c2c=cc(s(=o)(=o)o)=cc2=c1,1.38,False 318,beta-cyclodextrin,c(=nn=cc1=cc=nc=c1)c1=cc=nc=c1,7.0,298.0,-12.41,-11.04,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",c(=nn=cc1=cc=nc=c1)c1=cc=nc=c1,1.37,False 319,alpha-cyclodextrin,4-iodoanilinium,7.0,298.0,-18.74,-20.1,0.2," gelb, r. i.; schwartz, l. m.; laufer, d. a. carbohydr. res. 1983, 118, 111-117.",[nh3+]c1=cc=c(i)c=c1,1.36,False 320,alpha-cyclodextrin,o=c(o)cc1=cc=cc2=cc=cc=c12,7.2,298.0,-18.94,-20.3,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",o=c(o)cc1=cc=cc2=cc=cc=c12,1.36,False 321,beta-cyclodextrin,sulfamethomidine,7.0,298.0,-14.05,-15.4,0.0," klein, c. th.; polheim, d.; viernstein, h.; wolschann, p. a methodfor predicting the free energies of complexation between (cid:226)-cyclodextrin and guest molecules. j. incl. phenom. macro. chem. 2000, 36, 409- 423.",coc1=cc(ns(=o)(=o)c2=cc=c(n)c=c2)=nc(c)=n1,1.35,False 322,beta-cyclodextrin,occcbr,6.9,298.0,-11.64,-10.3,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",occcbr,1.34,False 323,beta-cyclodextrin,2-phenylethylamine,7.0,298.0,-8.71,-7.38,0.0,"han, s.m.; purdie, n. anal. chem. 1984, 56, 2822.",nccc1=cc=cc=c1,1.33,False 324,methyl beta-cyclodextrin,cc1=cc=c(c)c=c1,7.0,298.0,-12.47,-11.15,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",cc1=cc=c(c)c=c1,1.32,False 325,beta-cyclodextrin,c1=cc=c([as+](c2=cc=cc=c2)(c2=cc=cc=c2)c2=cc=cc=c2)c=c1,7.0,298.0,-13.62,-12.31,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",c1=cc=c([as+](c2=cc=cc=c2)(c2=cc=cc=c2)c2=cc=cc=c2)c=c1,1.31,False 326,beta-cyclodextrin,bdbm36103,6.9,298.0,-11.61,-10.3,0.0,j am chem soc 122: 4418-35 (2000),o=c([o-])[c@@h](o)cc1=cc=cc=c1,1.31,False 327,alpha-cyclodextrin,4-nitrophenolate,11.1,298.0,-10.94,-12.24,0.4," bertrand, g. l.; faulkner, j. r.; han, s. m.; armstrong, d. w. j. phys. chem. 1989, 93, 6863-6867.",o=[n+]([o-])c1=cc=c([o-])c=c1,1.3,False 328,beta-cyclodextrin,naphthalene,7.0,298.0,-12.39,-11.09,0.0," guo, q.-x.; zheng, x.-q.; ruan, x.-q.; luo, s.-h.; liu, y.-c j. inclusion phenom. mol. recognit. chem. 1996, 26, 175-183.",c1=cc=c2c=cc=cc2=c1,1.3,False 329,beta-cyclodextrin,nc1=cc=cc=c1i,7.0,296.0,-15.23,-16.53,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",nc1=cc=cc=c1i,1.3,False 330,succinyl-beta-cyclodextrin,coc1=cc2=c(c3=c1c1=c(c(=o)cc1)c(=o)o3)c1ccoc1o2,7.0,298.0,-13.51,-14.8,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",coc1=cc2=c(c3=c1c1=c(c(=o)cc1)c(=o)o3)c1ccoc1o2,1.29,False 331,gamma-cyclodextrin,triamcinolone acetonide,7.0,298.0,-15.8,-17.07,0.0,"uekama, k.; fujinaga, t.; hirayama, f.; otagiri, m.; yamasaki, m. int. j. pharm. 1982, 10, 1",cc1(c)o[c@@h]2c[c@h]3[c@@h]4ccc5=cc(=o)c=c[c@]5(c)[c@@]4(f)[c@@h](o)c[c@]3(c)[c@]2(c(=o)co)o1,1.27,False 332,sulfobutylether-beta-cd,cc(c)(c)c1=cc=c(o)c=c1,7.0,298.0,-17.4,-18.67,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",cc(c)(c)c1=cc=c(o)c=c1,1.27,False 333,alpha-cyclodextrin,cn(c)c1=cc=cc=c1,7.0,298.0,-10.97,-12.24,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",cn(c)c1=cc=cc=c1,1.27,False 334,gamma-cyclodextrin,benz[a]anthracene,7.0,298.0,-17.88,-16.61,0.0,"blyshak, l.a.; warner, i.m.; patonay, g. anal. chim. acta 1990, 232, 239.",c1=cc=c2c=c3c(=cc2=c1)c=cc1=cc=cc=c13,1.27,False 335,beta-cyclodextrin,bdbm36191,6.9,298.0,-14.76,-13.5,0.0,j phys chem b 101: 87-100 (1997),c[c@@h]1cccc[c@h]1o,1.26,True 336,hp-beta-cd,gamma-terpinene,7.0,298.0,-18.25,-19.51,0.0,"kfoury m, balan r, landy d, nistor d, fourmentin s (2015a)investigation of the complexation of essential oil componentswith cyclodextrins. supramol chem 27(9):1–10. https://doi.org/10.1080/10610278.2015.1051977",cc1=ccc(c(c)c)=cc1,1.26,False 337,alpha-cyclodextrin,"1,7-heptanediol",7.0,288.0,-18.7,-19.96,0.1," bastos, m.; briggner, l.-e.; shehatta, i.; wadso¨, i. j. chem. thermodyn. 1990, 22, 1181-1190.",occccccco,1.26,False 338,sulfobutylether-beta-cd,nc1=nc(n)=c2n=c(c3=cc=cc=c3)c(n)=nc2=n1,7.0,298.0,-13.33,-14.58,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",nc1=nc(n)=c2n=c(c3=cc=cc=c3)c(n)=nc2=n1,1.25,False 339,alpha-cyclodextrin,triamcinolone acetonide,7.0,298.0,-16.24,-15.0,0.0,"uekama, k.; fujinaga, t.; hirayama, f.; otagiri, m.; yamasaki, m. int. j. pharm. 1982, 10, 1",cc1(c)o[c@@h]2c[c@h]3[c@@h]4ccc5=cc(=o)c=c[c@]5(c)[c@@]4(f)[c@@h](o)c[c@]3(c)[c@]2(c(=o)co)o1,1.24,True 340,alpha-cyclodextrin,o[c@@h]1ccc[c@h]1o,7.0,298.0,-14.71,-15.95,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",o[c@@h]1ccc[c@h]1o,1.24,False 341,alpha-cyclodextrin,methapyrilene,7.0,298.0,-11.61,-12.84,0.0,"el gezawi, s.; omar, n.; el rabbat, n.; ueda, h.; perrin, j.h. j. pharm. biomed. anal. 1988, 6399",c[nh+](c)ccn(cc1=cc=cs1)c1=cc=cc=n1,1.23,False 342,beta-cyclodextrin,imidazole,7.0,298.0,-5.73,-6.96,0.0,"rekharsky, m.v.; nemykina, e.v.; eliseev, a.v.; yatsimirsky, a.k. thermochim. acta 1992, 20225",c1=cnc=n1,1.23,False 343,beta-cyclodextrin,[o-][cl+3]([o-])([o-])o,6.9,298.0,-17.08,-18.28,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",[o-][cl+3]([o-])([o-])o,1.2,False 344,beta-cyclodextrin,1-homoadamantanecarboxylic acid,7.0,298.0,-17.52,-16.33,0.0,"selvidge, l.a.; eftink, m.r. anal. biochem. 1986, 154, 400.",o=c([o-])c12cc3ccc(cc(c3)c1)c2,1.19,False 345,methyl beta-cyclodextrin,cc=cc1=cc=c(o)c(oc)=c1,5.8,298.0,-13.4,-12.23,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",cc=cc1=cc=c(o)c(oc)=c1,1.17,False 346,beta-cyclodextrin,bdbm36117,6.9,298.0,-13.45,-12.3,0.0,j am chem soc 122: 4418-35 (2000),cc(cc(=o)[o-])c1=cc=cc=c1,1.15,True 347,hp-beta-cd,c1=cc=c(nc2=cc=cc=c2)c=c1,7.0,295.0,-18.94,-17.8,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",c1=cc=c(nc2=cc=cc=c2)c=c1,1.14,False 348,gamma-cyclodextrin,c1=nc=cc(c2=cc=nc=c2)=c1,7.0,298.0,-17.62,-18.75,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",c1=nc=cc(c2=cc=nc=c2)=c1,1.13,False 349,alpha-cyclodextrin,(r)-(-)-2-hexanol,6.9,298.0,-16.26,-15.14,0.2," rekharsky, m. v.; schwarz, f. p.; tewari, y. b.; goldberg, r. n. j. phys. chem. 1994, 98, 10282-10288.",cccc[c@@h](c)o,1.12,True 350,beta-cyclodextrin,cc(c)(c)oc(=o)n[c@h](co)c(=o)o,7.0,298.0,-20.19,-21.3,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",cc(c)(c)oc(=o)n[c@h](co)c(=o)o,1.11,True 351,alpha-cyclodextrin,o=[n+]([o-])c1=cc=c(n=nc2=c(s(=o)(=o)o)c=c3c=c(s(=o)(=o)o)c=cc3=c2o)c([n+](=o)[o-])=c1,7.0,298.0,-13.28,-12.17,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",o=[n+]([o-])c1=cc=c(n=nc2=c(s(=o)(=o)o)c=c3c=c(s(=o)(=o)o)c=cc3=c2o)c([n+](=o)[o-])=c1,1.11,False 352,alpha-cyclodextrin,linalool,7.0,298.0,-12.42,-11.31,0.0,"ciobanu a, landy d, fourmentin s (2013) complexation efficiencyof cyclodextrins for volatile flavor compounds. food res int53(1):110–114. https ://doi.org/10.1016/j.foodr es.2013.03.048",c=cc(c)(o)ccc=c(c)c,1.11,False 353,beta-cyclodextrin,prednisolone,7.0,298.0,-8.57,-9.68,0.0," wallimann, p.; marti, t.; fu¨rer, a.; diederich, f. steroids in molecularrecognition. chem. rev. 1997, 97, 1567-1608.",c[c@]12c[c@h](o)[c@h]3[c@@h](ccc4=cc(=o)c=c[c@@]43c)[c@@h]1cc[c@]2(o)c(=o)co,1.11,False 354,alpha-cyclodextrin,butanoate,11.3,298.0,-17.64,-18.74,0.0," castronuovo, g.; elia, v.; fessas, d.; velleca, f.; viscardi, g. carbohydr. res. 1996, 287, 127-138.",cccc(=o)[o-],1.1,False 355,gamma-cyclodextrin,c=c[c@]1(c)cn2cc[c@h]1c[c@h]2[c@h](o)c1=cc=nc2=cc=c(oc)c=c12,7.2,298.0,-14.0,-12.9,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",c=c[c@]1(c)cn2cc[c@h]1c[c@h]2[c@h](o)c1=cc=nc2=cc=c(oc)c=c12,1.1,False 356,"2,6-di-o-methyl-beta-cyclodextrin",oc1=cc=c2c=cc=cc2=c1cc1=c(o)c=cc2=cc=cc=c12,5.5,298.0,-10.47,-9.39,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",oc1=cc=c2c=cc=cc2=c1cc1=c(o)c=cc2=cc=cc=c12,1.08,False 357,beta-cyclodextrin,1-naphthaleneacetate,7.0,298.0,-13.65,-14.72,0.3," inoue, y.; hakushi, t.; liu, y.; tong, l.-h.; shen, b.-j.; jin, d.- s. j. am. chem. soc. 1993, 115, 475-481.",o=c([o-])cc1=cc=cc2=cc=cc=c12,1.07,False 358,beta-cyclodextrin,bdbm36087,6.9,298.0,-9.81,-8.74,0.0,j am chem soc 122: 4418-35 (2000),coc(=o)[c@h](o)c1=cc=cc=c1,1.07,True 359,beta-cyclodextrin,cccn(ccc)[c@@h]1coc2=cc=cc(oc)=c2c1,7.0,298.0,-11.69,-12.75,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",cccn(ccc)[c@@h]1coc2=cc=cc(oc)=c2c1,1.06,True 360,alpha-cyclodextrin,o=c1c(o)=c(c2=cc=c(o)c(o)=c2)oc2=cc(o)=cc(o)=c12,7.0,298.0,-20.41,-21.47,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",o=c1c(o)=c(c2=cc=c(o)c(o)=c2)oc2=cc(o)=cc(o)=c12,1.06,False 361,beta-cyclodextrin,gamma-terpinene,7.0,298.0,-9.32,-8.26,0.0,"kfoury m, balan r, landy d, nistor d, fourmentin s (2015a)investigation of the complexation of essential oil componentswith cyclodextrins. supramol chem 27(9):1–10. https://doi.org/10.1080/10610278.2015.1051977",cc1=ccc(c(c)c)=cc1,1.06,False 362,beta-cyclodextrin,maprotilin,7.0,298.0,-13.96,-15.02,0.0," valsami, g. n.; koupparis, m. a.; macheras, p. e. pharm. res. 1992, 9, 94-100.",cncccc12ccc(c3=cc=cc=c31)c1=cc=cc=c12,1.06,False 363,beta-cyclodextrin,cetyltrimethylammonium,7.0,298.0,-20.41,-21.46,0.0,"okubo, t.; kitano, h.; ise, n. j. phys. chem. 1976, 80, 2661.",cccccccccccccccc[n+](c)(c)c,1.05,False 364,alpha-cyclodextrin,bdbm36200,6.9,298.0,-14.54,-15.59,0.0,j phys chem b 101: 87-100 (1997),cccc(c)[nh3+],1.05,False 365,alpha-cyclodextrin,benzoic acid,7.0,298.0,-8.95,-10.0,0.0," inoue, y.; hakushi, t.; liu, y.; tong, l.-h.; shen, b.-j.; jin, d.-s.thermodynamics of molecular recognition by cyclodextrins. 1. calorimetric titration of inclusion complexation of naphthalene- sulfonates with r-, 􏰅-, and γ-cyclodextrins: enthalpy-entropy compensation. j. am. chem. soc. 1993, 115, 475-481.",o=c(o)c1=cc=cc=c1,1.05,False 366,gamma-cyclodextrin,cc1=cc=cc(o)=c1,7.0,295.0,-18.03,-16.99,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",cc1=cc=cc(o)=c1,1.04,False 367,carboxymethyl-beta-cyclodextrin,phenol,8.5,295.0,-14.4,-13.37,0.0747063230866267,"andrew w. lantz, michael a. rodriguez, sean m. wetterer, daniel w. armstrong, estimation of association constants between oral malodor components and various native and derivatized cyclodextrins, analytica chimica acta, volume 557, issues 1–2, 2006, pages 184-190, issn 0003-2670, https://doi.org/10.1016/j.aca.2005.10.005.",oc1=cc=cc=c1,1.03,False 368,alpha-cyclodextrin,cccccccccccc,7.0,298.0,-14.34,-13.31,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",cccccccccccc,1.03,False 369,beta-cyclodextrin,coc1=cc2=nc(n3ccn(c(=o)c4=cc=co4)cc3)=nc(n)=c2c=c1oc,7.0,298.0,-10.45,-9.43,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",coc1=cc2=nc(n3ccn(c(=o)c4=cc=co4)cc3)=nc(n)=c2c=c1oc,1.02,False 370,beta-cyclodextrin,3-(4-hydroxyphenyl)propionate,6.9,298.0,-11.95,-12.96,0.03," ross, p. d.; rekharsky, m. v. biophys. j. 1996, 71, 2144-2154.",o=c([o-])ccc1=cc=c(o)c=c1,1.01,False 371,alpha-cyclodextrin,ccccc(=o)oc1(c(=o)co)c(c)cc2c3ccc4=cc(=o)c=cc4(c)c3(f)c(o)cc21c,7.0,298.0,-14.59,-13.59,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",ccccc(=o)oc1(c(=o)co)c(c)cc2c3ccc4=cc(=o)c=cc4(c)c3(f)c(o)cc21c,1.0,False 372,alpha-cyclodextrin,4-chlorocinnamic acid,7.0,298.0,-8.3,-9.3,0.0,"van etten, r.l.; sebastian, j.f.; clowes, g.a.; bender, m.l. j. am. chem. soc. 1967, 89, 3242",o=c([o-])/c=c/c1=cc=c(cl)c=c1,1.0,False 373,sulfobutylether-beta-cd,cc1=cc=cc(n(c)c(=s)oc2=cc=c3c=cc=cc3=c2)=c1,7.0,298.0,-13.51,-14.51,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",cc1=cc=cc(n(c)c(=s)oc2=cc=c3c=cc=cc3=c2)=c1,1.0,False 374,alpha-cyclodextrin,hexobarbital,7.0,298.0,-12.11,-13.1,0.0,"uekama, k.; hirayama, f.; nasu, s.; matsuo, n.; irie, t. chem. pharm. bull. 1978, 26, 3477",cn1c(=o)nc(=o)c(c)(c2=ccccc2)c1=o,0.99,False 375,beta-cyclodextrin,ccn(cc)c1=cocc2=c1c=c1c=nc3=cc=cc=c3c1=c2n,7.2,298.0,-15.78,-16.77,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",ccn(cc)c1=cocc2=c1c=c1c=nc3=cc=cc=c3c1=c2n,0.99,False 376,alpha-cyclodextrin,chlorpromazine,7.0,298.0,-7.01,-8.0,0.0,"takisawa, n.; hall, d.g.; wyn-jones, e.; brown, p. j. chem. soc., faraday trans. 1 1988, 84, 3059.",c[nh+](c)cccn1c2=cc=cc=c2sc2=cc=c(cl)c=c21,0.99,False 377,alpha-cyclodextrin,anthracene,7.0,298.0,-16.61,-17.59,0.0," blyshak, l. a.; warner, i. m.; patonay, g. anal. chim. acta 1990, 232, 239-243.",c1=cc=c2c=c3c=cc=cc3=cc2=c1,0.98,False 378,alpha-cyclodextrin,thymol,7.0,298.0,-17.03,-18.0,0.0,"kfoury m, landy d, ruellan s, auezova l, greige-gerges h, four-mentin s (2016d) determination of formation constants andstructural characterization of cyclodextrin inclusion complexeswith two phenolic isomers: carvacrol and thymol. beilstein j org chem 12(12):29–42. https://doi.org/10.3762/bjoc.12.5",cc1=cc=c(c(c)c)c(o)=c1,0.97,False 379,alpha-cyclodextrin,"1,4-dimethylnaphthalene",7.0,298.0,-8.27,-7.3,0.0,"fujiki, m.; deguchi, t.; sanemasa, i. bull. chem. soc. jpn. 1988, 61, 1163.",cc1=cc=c(c)c2=cc=cc=c12,0.97,False 380,alpha-cyclodextrin,cc(c)(c)c1=cc=c(c(o)cccn2ccc(c(o)(c3=cc=cc=c3)c3=cc=cc=c3)cc2)c=c1,7.0,298.0,-12.99,-13.95,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",cc(c)(c)c1=cc=c(c(o)cccn2ccc(c(o)(c3=cc=cc=c3)c3=cc=cc=c3)cc2)c=c1,0.96,False 381,gamma-cyclodextrin,nc1=cc=c(s(=o)(=o)o)c2=cc=cc=c12,7.0,298.0,-17.51,-18.46,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",nc1=cc=c(s(=o)(=o)o)c2=cc=cc=c12,0.95,False 382,alpha-cyclodextrin,nc(=o)[c@@h](n)cc1=cc=cc=c1,5.01,298.0,-14.39,-13.45,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",nc(=o)[c@@h](n)cc1=cc=cc=c1,0.94,True 383,beta-cyclodextrin,prednisolone-21-acetate,7.0,298.0,-15.35,-16.29,0.0," wallimann, p.; marti, t.; fu¨rer, a.; diederich, f. steroids in molecularrecognition. chem. rev. 1997, 97, 1567-1608.",cc(=o)occ(=o)[c@@]1(o)cc[c@h]2[c@@h]3ccc4=cc(=o)c=c[c@]4(c)[c@h]3[c@@h](o)c[c@@]21c,0.94,False 384,beta-cyclodextrin,nc(=o)[c@h](n)cc1=cc=cc=c1,7.0,298.0,-14.38,-13.44,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",nc(=o)[c@h](n)cc1=cc=cc=c1,0.94,True 385,alpha-cyclodextrin,cis-ocimene,7.0,298.0,-8.86,-9.8,0.0,"kfoury m, balan r, landy d, nistor d, fourmentin s (2015a)investigation of the complexation of essential oil componentswith cyclodextrins. supramol chem 27(9):1–10. https://doi.org/10.1080/10610278.2015.1051977",c=c/c(c)=c\cc=c(c)c,0.94,True 386,beta-cyclodextrin,bdbm36092,6.9,298.0,-12.24,-11.3,0.0,j am chem soc 122: 4418-35 (2000),co[c@](c(=o)[o-])(c1=cc=cc=c1)c(f)(f)f,0.94,True 387,alpha-cyclodextrin,4-nitrobenzoic acid,7.0,298.0,-18.72,-17.78,0.0," inoue, y.; hakushi, t.; liu, y.; tong, l.-h.; shen, b.-j.; jin, d.-s.thermodynamics of molecular recognition by cyclodextrins. 1. calorimetric titration of inclusion complexation of naphthalene- sulfonates with r-, 􏰅-, and γ-cyclodextrins: enthalpy-entropy compensation. j. am. chem. soc. 1993, 115, 475-481.",o=c(o)c1=cc=c([n+](=o)[o-])c=c1,0.94,False 388,alpha-cyclodextrin,p-cymene,7.0,298.0,-12.18,-11.26,0.0,"ciobanu a, landy d, fourmentin s (2013) complexation efficiencyof cyclodextrins for volatile flavor compounds. food res int53(1):110–114. https ://doi.org/10.1016/j.foodr es.2013.03.048",cc1=cc=c(c(c)c)c=c1,0.92,False 389,"hexakis (2,3,6-tri-o-methyl)-alpha-cyclodextrin",c[c@h](o)c1=cc=c2c=cc3=cc=cc4=cc=c1c2=c34,7.0,298.0,-10.98,-10.06,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",c[c@h](o)c1=cc=c2c=cc3=cc=cc4=cc=c1c2=c34,0.92,True 390,hp-beta-cd,cc1=nc=cc2=c1nc1=cc=cc=c12,7.8,295.0,-14.23,-15.14,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",cc1=nc=cc2=c1nc1=cc=cc=c12,0.91,False 391,alpha-cyclodextrin,methyl a-d-glucopyranoside,7.0,298.0,-13.2,-14.11,0.0,"danil de namor, a.f.; blackett, p.m.; cabalero, m.c.; al rawi, j.m.a. j. chem. soc., faraday trans. 1994, 90, 845.",co[c@h]1o[c@h](co)[c@@h](o)[c@h](o)[c@h]1o,0.91,False 392,hp-beta-cd,cis-ocimene,7.0,298.0,-7.94,-7.03,0.0,"kfoury m, balan r, landy d, nistor d, fourmentin s (2015a)investigation of the complexation of essential oil componentswith cyclodextrins. supramol chem 27(9):1–10. https://doi.org/10.1080/10610278.2015.1051977",c=c/c(c)=c\cc=c(c)c,0.91,True 393,alpha-cyclodextrin,3-methylbutyl acetate,4.3,293.0,-18.96,-19.86,0.0," ito, k.; kikuchi, k.; okazaki, n.; kobayashi, s. agric. biol. chem. 1988, 52, 2763-2769.",cc(=o)occc(c)c,0.9,False 394,"2,6-di-o-methyl-beta-cyclodextrin",o=c(o)c1=cc2=cc=cc=c2c=c1o,5.5,298.0,-16.86,-17.76,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",o=c(o)c1=cc2=cc=cc=c2c=c1o,0.9,False 395,beta-cyclodextrin,nocloprost,7.0,298.0,-24.33,-25.22,0.0,"kurihara, m.; hirayama, f.; uekama, k.; yamasaki, m. j. inclusion phenom. 1990, 8, 363.",ccccc(c)(c)[c@h](o)/c=c/[c@h]1[c@h](o)c[c@@h](cl)[c@@h]1c/c=c\cccc(=o)o,0.89,True 396,sulfobutylether-beta-cd,o=c(c1=cc=c(o)c=c1)c1=cc=c(o)c=c1,7.0,298.0,-14.97,-15.86,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",o=c(c1=cc=c(o)c=c1)c1=cc=c(o)c=c1,0.89,False 397,alpha-cyclodextrin,d-fructose,7.0,298.0,-18.58,-19.47,1.3," danil de namor, a. f.; blackett, p. m.; cabaleiro, m. c.; al rawl, j. m. a. j. chem. soc., faraday trans. 1994, 90, 845-847.",occ1(o)oc[c@@h](o)[c@@h](o)[c@@h]1o,0.89,False 398,alpha-cyclodextrin,cccc[c@h](c)o,6.9,298.0,-20.72,-19.83,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",cccc[c@h](c)o,0.89,True 399,alpha-cyclodextrin,ccccc(=o)o,7.0,295.0,-17.09,-17.98,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",ccccc(=o)o,0.89,False 400,beta-cyclodextrin,benzaldehyde,7.0,298.0,-15.17,-14.29,0.0," park, j. h.; nah, t. h. binding forces contributing to the complexationof organic molecules with (cid:226)-cyclodextrin in aqueous solution. j. chem.",o=cc1=cc=cc=c1,0.88,False 401,beta-cyclodextrin,1-naphthylamine,7.0,298.0,-11.92,-12.8,0.0,"pitchumani, k.; vellayappan, m. j. inclusion phenom. 1993, 14, 157.",[nh3+]c1=cc=cc2=cc=cc=c12,0.88,False 402,hp-beta-cd,cc1=cc=cc(c)=c1c,7.0,298.0,-16.69,-17.57,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",cc1=cc=cc(c)=c1c,0.88,False 403,gamma-cyclodextrin,bdbm36243,6.9,298.0,-12.83,-11.96,0.0,j org chem 68: 5228-35 (2003),o=c(o)[c@h](cc1=cc=cc=c1)nc(=o)[c@@h]1cccn1c(=o)occ1=cc=cc=c1,0.87,True 404,beta-cyclodextrin,d-arabinose,7.0,298.0,-16.22,-15.35,1.8," danil de namor, a. f.; blackett, p. m.; cabaleiro, m. c.; al rawl, j. m. a. j. chem. soc., faraday trans. 1994, 90, 845-847.",o=c[c@@h](o)[c@h](o)[c@h](o)co,0.87,False 405,alpha-cyclodextrin,cc(=o)occ(=o)[c@]1(o)cc[c@h]2[c@@h]3ccc4=cc(=o)cc[c@@]4(c)[c@h]3c(=o)c[c@]21c,7.0,298.0,-9.9,-10.76,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",cc(=o)occ(=o)[c@]1(o)cc[c@h]2[c@@h]3ccc4=cc(=o)cc[c@@]4(c)[c@h]3c(=o)c[c@]21c,0.86,True 406,beta-cyclodextrin,bdbm36088,6.9,298.0,-11.06,-10.2,0.0,j am chem soc 122: 4418-35 (2000),coc(=o)[c@@h](o)c1=cc=cc=c1,0.86,True 407,beta-cyclodextrin,4-methoxyphenol,7.0,298.0,-11.41,-10.56,0.0," liu, l.; guo, q.-x. wavelet neural network and its application to the inclusion of (cid:226)-cyclodextrin with benzene derivatives. j. chem. inf. comput. sci. 1999, 39, 133-138.",coc1=cc=c(o)c=c1,0.85,False 408,beta-cyclodextrin sulfate,c[c@@h](nc(=o)[c@h](n)cc1=cc=cc=c1)c(=o)o,7.0,298.0,-14.63,-13.78,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",c[c@@h](nc(=o)[c@h](n)cc1=cc=cc=c1)c(=o)o,0.85,True 409,hp-beta-cd,cc1=cc=cc=c1c(occn(c)c)c1=cc=cc=c1,7.0,298.0,-16.34,-15.49,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",cc1=cc=cc=c1c(occn(c)c)c1=cc=cc=c1,0.85,False 410,alpha-cyclodextrin,"3,5-dimethyl-4-hydroxybenzoic acid",7.0,298.0,-7.5,-6.66,0.0,"bergeron, r.j.; channing, m.a.; mcgovern, k.a.; roberts, w.p. bioorg. chem. 1979, 8, 263",cc1=cc(c(=o)o)=cc(c)=c1[o-],0.84,False 411,beta-cyclodextrin,cn(c)ccc=c1c2=cc=cc=c2coc2=cc=cc=c12,7.0,298.0,-10.85,-11.69,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",cn(c)ccc=c1c2=cc=cc=c2coc2=cc=cc=c12,0.84,True 412,gamma-cyclodextrin,daunorubicin,7.0,298.0,-11.7,-10.86,0.0,"bekers, o.; beijnen, j.h.; otagiri, m.; bult, a.; underberg, w.j.m. j. pharm. biomed. anal. 1990, 8, 671.",coc1=cc=cc2=c1c(=o)c1=c(o)c3=c(c[c@@](o)(c(c)=o)c[c@@h]3o[c@h]3c[c@h](n)[c@h](o)[c@h](c)o3)c(o)=c1c2=o,0.84,False 413,alpha-cyclodextrin,4-nitrophenyl hexanoate,7.0,298.0,-18.57,-19.4,0.0,"bonora, g.m.; fornasier, r.; scrimin, p.; tonellato, u. j. chem. soc., perkin trans. 2 1985, 367",cccccc(=o)oc1=cc=c([n+](=o)[o-])c=c1,0.83,False 414,alpha-cyclodextrin,acetic acid,7.0,295.0,-19.65,-20.48,0.2188624205631288,"andrew w. lantz, michael a. rodriguez, sean m. wetterer, daniel w. armstrong, estimation of association constants between oral malodor components and various native and derivatized cyclodextrins, analytica chimica acta, volume 557, issues 1–2, 2006, pages 184-190, issn 0003-2670, https://doi.org/10.1016/j.aca.2005.10.005.",cc(=o)o,0.83,False 415,"acetyl-beta-cyclodextrin, monoacetyl-beta-cyclodextrin",cc1=cc=c(c)c(c)=c1,7.0,298.0,-12.31,-13.13,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",cc1=cc=c(c)c(c)=c1,0.82,False 416,sulfobutylether-beta-cd,coc1=cc=c2c=c([c@h](c)c(=o)o)c=cc2=c1,7.0,298.0,-13.36,-14.18,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",coc1=cc=c2c=c([c@h](c)c(=o)o)c=cc2=c1,0.82,False 417,alpha-cyclodextrin,acetonitrile,3.8,298.0,-16.55,-17.37,0.1," gelb, r. i.; schwartz, l. m.; radeods, m.; edmonds, r. b.; laufer, d. a. j. am. chem. soc. 1982, 104, 6283-6288.",cc#n,0.82,False 418,beta-cyclodextrin,"1,2-dihydroxybenzene",7.0,298.0,-13.91,-13.1,0.0,"cai, y.; gaffney, s.h.; lilley, t.h.; magnolato, d.; martin, r.; spencer, c.m.; haslam, e. j. chem. soc., perkin trans. 2 1990, 2197.",oc1=cc=cc=c1o,0.81,False 419,alpha-cyclodextrin,perfluorooctanoic acid,7.0,298.0,-11.24,-12.05,0.0,"guo, w.; fung, b.m.; christian, s.d. langmuir 1992, 8, 446.",o=c([o-])c(f)(f)c(f)(f)c(f)(f)c(f)(f)c(f)(f)c(f)(f)c(f)(f)f,0.81,False 420,alpha-cyclodextrin,perfluorononanoic acid,7.0,298.0,-11.8,-12.61,0.0,"guo, w.; fung, b.m.; christian, s.d. langmuir 1992, 8, 446.",o=c([o-])c(f)(f)c(f)(f)c(f)(f)c(f)(f)c(f)(f)c(f)(f)c(f)(f)c(f)(f)f,0.81,False 421,hp-beta-cd,coc1=cc=cc=c1occ(o)coc(n)=o,7.0,301.0,-21.09,-20.3,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",coc1=cc=cc=c1occ(o)coc(n)=o,0.79,False 422,beta-cyclodextrin,bdbm36096,6.9,298.0,-10.11,-10.9,0.0,j am chem soc 122: 4418-35 (2000),cc[c@@h](c(=o)[o-])c1=cc=cc=c1,0.79,True 423,beta-cyclodextrin,csc,7.0,295.0,-8.36,-9.14,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",csc,0.78,False 424,gamma-cyclodextrin,"1,4-dimethylnaphthalene",7.0,298.0,-17.82,-17.04,0.0,"fujiki, m.; deguchi, t.; sanemasa, i. bull. chem. soc. jpn. 1988, 61, 1163.",cc1=cc=c(c)c2=cc=cc=c12,0.78,False 425,alpha-cyclodextrin,o=c(o)c1=cc=c(n=nc2=cc=c(c(=o)o)c=c2)c=c1,7.0,298.0,-13.38,-14.16,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",o=c(o)c1=cc=c(n=nc2=cc=c(c(=o)o)c=c2)c=c1,0.78,False 426,alpha-cyclodextrin,3-methoxycinnamic acid,7.0,298.0,-13.38,-12.6,0.0,"uekama, k.; otagiri, m.; kanie, y.; tanaka, s.; ikeda, k. chem. pharm. bull. 1975, 23, 1421",coc1=cc=cc(/c=c/c(=o)[o-])=c1,0.78,False 427,sulfobutylether-beta-cd,cc(=o)nc1=nn=c(s(n)(=o)=o)s1,7.0,298.0,-10.65,-11.43,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",cc(=o)nc1=nn=c(s(n)(=o)=o)s1,0.78,False 428,beta-cyclodextrin,furosemide,7.0,298.0,-18.76,-19.53,0.0,"sebille, b.; thuaud, n.; piquion, j.; behar, n. j. chromatogr. 1987, 409, 61.",ns(=o)(=o)c1=cc(c(=o)[o-])=c(ncc2=cc=co2)c=c1cl,0.77,False 429,beta-cyclodextrin,bromazepam,7.0,298.0,-9.02,-8.26,0.0,"uekama, k.; narisawa, s.; hirayam, f.; otagiri, m. int. j. pharm. 1983, 16, 327.",o=c1cn=c(c2=cc=cc=n2)c2=cc(br)=cc=c2n1,0.76,False 430,alpha-cyclodextrin,bdbm36199,6.9,298.0,-13.46,-14.21,0.0,j phys chem b 101: 87-100 (1997),cccc[nh2+]c,0.75,False 431,beta-cyclodextrin,ccn(cc)c1=cc=c([c+](c2=cc=c(n(c)c)c=c2)c2=cc=c(n(cc)cc)c=c2)c=c1,7.2,298.0,-12.13,-11.39,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",ccn(cc)c1=cc=c([c+](c2=cc=c(n(c)c)c=c2)c2=cc=c(n(cc)cc)c=c2)c=c1,0.74,False 432,beta-cyclodextrin,lorazepam,7.0,298.0,-16.45,-17.19,0.0,"uekama, k.; narisawa, s.; hirayam, f.; otagiri, m. int. j. pharm. 1983, 16, 327.",o=c1nc2=cc=c(cl)c=c2c(c2=cc=cc=c2cl)=nc1o,0.74,False 433,gamma-cyclodextrin,cortisone acetate,7.0,298.0,-16.38,-15.65,0.0,"uekama, k.; fujinaga, t.; hirayama, f.; otagiri, m.; yamasaki, m. int. j. pharm. 1982, 10, 1",cc(=o)occ(=o)[c@@]1(o)cc[c@h]2[c@@h]3ccc4=cc(=o)cc[c@]4(c)[c@h]3c(=o)c[c@@]21c,0.73,True 434,alpha-cyclodextrin,"1,5-pentanediol",7.0,308.0,-11.88,-11.15,0.1," bastos, m.; briggner, l.-e.; shehatta, i.; wadso¨, i. j. chem. thermodyn. 1990, 22, 1181-1190.",occccco,0.73,False 435,beta-cyclodextrin,c[n+]1=cc=c(c2=cc=[n+](c34cc5cc(cc(c5)c3)c4)c=c2)c=c1,7.0,298.0,-13.19,-12.46,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",c[n+]1=cc=c(c2=cc=[n+](c34cc5cc(cc(c5)c3)c4)c=c2)c=c1,0.73,False 436,alpha-cyclodextrin,trans-2-hydroxycinnamic acid,1.6,298.0,-6.29,-7.02,0.0," uekama, k.; otagiri, m.; kanie, y.; tanaka, s.; ikeda, k. chem. pharm. bull. 1975, 23, 1421-1430.",o=c(o)/c=c/c1=cc=cc=c1o,0.73,False 437,beta-cyclodextrin,bdbm36111,6.9,298.0,-12.07,-12.8,0.0,j am chem soc 122: 4418-35 (2000),occcbr,0.73,False 438,alpha-cyclodextrin,ccccc(c)(c)[c@h](o)c=c[c@@h]1[c@h](o)c[c@@h](cl)[c@@h]1cc=ccccc(=o)o,7.0,298.0,-12.41,-13.13,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",ccccc(c)(c)[c@h](o)c=c[c@@h]1[c@h](o)c[c@@h](cl)[c@@h]1cc=ccccc(=o)o,0.72,True 439,alpha-cyclodextrin,l-tyrosine,7.0,298.0,-16.3,-15.58,0.0," mwakibete, h.; bloor, d. m.; wyn-jones, e. j. inclusion phenom. mol. recognit. chem. 1991, 10, 497-505.",n[c@@h](cc1=cc=c(o)c=c1)c(=o)o,0.72,False 440,beta-cyclodextrin,bdbm36121,6.9,298.0,-9.98,-10.7,0.0,j am chem soc 126: 14224-33 (2004),o=c(o)cc[c@@h](nc(=o)occ1=cc=cc=c1)c(=o)n[c@@h](cc1=cc=c(o)c=c1)c(=o)o,0.72,True 441,beta-cyclodextrin,o=c(n[c@@h](c(=o)o)c1=cc=cc=c1)c1=cc([n+](=o)[o-])=cc([n+](=o)[o-])=c1,6.5,295.0,-10.36,-9.65,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",o=c(n[c@@h](c(=o)o)c1=cc=cc=c1)c1=cc([n+](=o)[o-])=cc([n+](=o)[o-])=c1,0.71,True 442,beta-cyclodextrin,2-chlorophenol,7.0,298.0,-10.03,-9.32,0.3," hamai, s. bull. chem. soc. jpn. 1992, 65, 2323-2327.",oc1=cc=cc=c1cl,0.71,False 443,alpha-cyclodextrin,ccn(cc)c1=cc=c([n+](=o)[o-])c=c1,6.0,298.0,-15.2,-14.5,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",ccn(cc)c1=cc=c([n+](=o)[o-])c=c1,0.7,False 444,alpha-cyclodextrin,methyl trans-cinnamate,7.0,298.0,-15.7,-15.0,0.0,"rosanske, t.w.; connors, k.a. j. pharm. sci. 1980, 69, 564.",coc(=o)/c=c/c1=cc=cc=c1,0.7,False 445,beta-cyclodextrin,p-tolyl acetate,7.0,298.0,-9.84,-9.14,0.0," matsui, y.; nishioka, t.; fujita, t. quantitative structure-reactivityanalysis of the inclusion mechanism by cyclodextrins. topics curr. chem. 1985, 128, 61-89.",cc(=o)oc1=cc=c(c)c=c1,0.7,False 446,beta-cyclodextrin,4-aminophthalimide,7.0,298.0,-10.08,-9.38,0.0,"soujanya, t.; krishna, t.s.r.; samanta, a. j. phys. chem. 1992, 96, 8544.",nc1=cc=c2c(=o)nc(=o)c2=c1,0.7,False 447,beta-cyclodextrin,2-naphthalenesulfonate,7.0,298.0,-12.12,-12.82,0.0,"inoue, y.; hakushi, t.; liu, y.; tong, l.-h.; shen, b.-j.; jin, d.-s. j. am. chem. soc. 1993, 115475",o=s(=o)([o-])c1=cc=c2c=cc=cc2=c1,0.7,False 448,alpha-cyclodextrin,naphthalene,7.0,298.0,-9.72,-9.02,0.0,"fujiki, m.; deguchi, t.; sanemasa, i. bull. chem. soc. jpn. 1988, 61, 1163.",c1=cc=c2c=cc=cc2=c1,0.7,False 449,hp-beta-cd,beta-pinene,7.0,298.0,-13.83,-13.13,0.0,"ciobanu a, landy d, fourmentin s (2013) complexation efficiencyof cyclodextrins for volatile flavor compounds. food res int53(1):110–114. https ://doi.org/10.1016/j.foodr es.2013.03.048",c=c1ccc2cc1c2(c)c,0.7,False 450,beta-cyclodextrin,cccccccccccccco,7.0,295.0,-10.39,-9.7,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",cccccccccccccco,0.69,False 451,alpha-cyclodextrin,n-nonane,7.0,298.0,-12.81,-12.13,0.0,"sanemasa, i.; osajima, t.; deguchi, t. bull. chem. soc. jap. 1990, 63, 2814.",ccccccccc,0.68,False 452,gamma-cyclodextrin,cn1c(=o)sc2=cc([c@@h](c3=cc=cc=c3)n3c=cn=c3)=cc=c21,7.0,302.0,-10.64,-9.97,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",cn1c(=o)sc2=cc([c@@h](c3=cc=cc=c3)n3c=cn=c3)=cc=c21,0.67,False 453,gamma-cyclodextrin,c1=cc=cc=c1,7.0,298.0,-9.41,-8.74,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",c1=cc=cc=c1,0.67,False 454,trimethyl-beta-cyclodextrin,n[c@h](cc1=cc=cc=c1)c(=o)n[c@h](cc1=cc=cc=c1)c(=o)o,7.0,298.0,-14.36,-13.7,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",n[c@h](cc1=cc=cc=c1)c(=o)n[c@h](cc1=cc=cc=c1)c(=o)o,0.66,True 455,beta-cyclodextrin,bdbm36043,6.9,298.0,-10.45,-11.1,0.0,j am chem soc 122: 4418-35 (2000),oc[c@h]1oc(c2=cc=cc=c2)o[c@@h]1co,0.65,True 456,beta-cyclodextrin,c[c@h](n)c1ccccc1,6.9,298.0,-20.12,-19.47,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",c[c@h](n)c1ccccc1,0.65,False 457,alpha-cyclodextrin,c[c@@h]1c[c@h]2[c@@h]3ccc4=cc(=o)c=c[c@@]4(c)[c@@]3(f)[c@@h](o)c[c@@]2(c)[c@]1(o)c(=o)co,7.0,298.0,-12.58,-13.22,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",c[c@@h]1c[c@h]2[c@@h]3ccc4=cc(=o)c=c[c@@]4(c)[c@@]3(f)[c@@h](o)c[c@@]2(c)[c@]1(o)c(=o)co,0.64,True 458,beta-cyclodextrin,2-hydroxycinnamic acid,7.0,298.0,-13.21,-12.57,0.0,"uekama, k.; otagiri, m.; kanie, y.; tanaka, s.; ikeda, k. chem. pharm. bull. 1975, 23, 1421",o=c(o)/c=c/c1=cc=cc=c1o,0.64,True 459,alpha-cyclodextrin,"methyl 3,4-dihydroxybenzoate",7.0,298.0,-10.9,-10.27,0.0,"cai, y.; gaffney, s.h.; lilley, t.h.; magnolato, d.; martin, r.; spencer, c.m.; haslam, e. j. chem. soc., perkin trans. 2 1990, 2197.",coc(=o)c1=cc=c(o)c(o)=c1,0.63,False 460,beta-cyclodextrin,ccccccccco,7.0,298.0,-14.54,-13.92,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",ccccccccco,0.62,False 461,gamma-cyclodextrin,perfluoro-n-nonanoic acid,7.0,298.0,-6.2,-6.82,0.0,"guo, w.; fung, b.m.; christian, s.d. langmuir 1992, 8, 446.",o=c([o-])c(f)(f)c(f)(f)c(f)(f)c(f)(f)c(f)(f)c(f)(f)c(f)(f)c(f)(f)f,0.62,False 462,beta-cyclodextrin,4-tert-butylphenol,7.0,298.0,-12.68,-12.06,0.0," matsui, y.; nishioka, t.; fujita, t. quantitative structure-reactivityanalysis of the inclusion mechanism by cyclodextrins. topics curr. chem. 1985, 128, 61-89.",cc(c)(c)c1=cc=c(o)c=c1,0.62,False 463,beta-cyclodextrin,1-propanol,6.9,298.0,-9.94,-10.56,1.2," rekharsky, m. v.; schwarz, f. p.; tewari, y. b.; goldberg, r. n. j. phys. chem. 1994, 98, 10282-10288.",ccco,0.62,False 464,alpha-cyclodextrin,1-naphthaleneacetate,7.2,298.0,-18.4,-19.02,0.2," inoue, y.; hakushi, t.; liu, y.; tong, l.-h.; shen, b.-j.; jin, d.- s. j. am. chem. soc. 1993, 115, 475-481.",o=c([o-])cc1=cc=cc2=cc=cc=c12,0.62,False 465,alpha-cyclodextrin,"1,2-butanediol",7.0,298.0,-10.08,-10.7,0.1," andini, s.; castronuovo, g.; elia, v.; gallotta, e. carbohydr. res. 1991, 217, 87-97.",ccc(o)co,0.62,False 466,beta-cyclodextrin,oc1=cc=cc(i)=c1,7.0,296.0,-9.82,-9.2,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",oc1=cc=cc(i)=c1,0.62,False 467,beta-cyclodextrin,meperidine,7.0,298.0,-20.12,-19.51,0.0,"han, s.m.; purdie, n. anal. chem. 1984, 56, 2822.",ccoc(=o)c1(c2=cc=cc=c2)ccn(c)cc1,0.61,False 468,alpha-cyclodextrin,ccccccccccccn,7.0,298.0,-19.24,-19.85,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",ccccccccccccn,0.61,False 469,alpha-cyclodextrin,"3,5-dichlorophenyl acetate",7.0,298.0,-19.2,-18.6,0.0," matsui, y.; nishioka, t.; fujita, t. quantitative structure-reactivityanalysis of the inclusion mechanism by cyclodextrins. topics curr. chem. 1985, 128, 61-89.",cc(=o)oc1=cc(cl)=cc(cl)=c1,0.6,False 470,gamma-cyclodextrin,valencene,7.0,298.0,-9.04,-9.63,0.0,"kfoury, m., auezova, l., greige-gerges, h. et al. encapsulation in cyclodextrins to widen the applications of essential oils. environ chem lett 17, 129–143 (2019). https://doi.org/10.1007/s10311-018-0783-y",c=c(c)[c@@h]1ccc2=ccc[c@@h](c)[c@]2(c)c1,0.59,False 471,alpha-cyclodextrin,bdbm36119,6.9,298.0,-9.67,-9.08,0.0,j am chem soc 126: 14224-33 (2004),o=c(o)cc[c@@h](nc(=o)occ1=cc=cc=c1)c(=o)o,0.59,True 472,beta-cyclodextrin,betamethasone 17-valerate,7.0,298.0,-16.76,-17.35,0.0,"uekama, k.; fujinaga, t.; hirayama, f.; otagiri, m.; yamasaki, m. int. j. pharm. 1982, 10, 1",ccccc(=o)o[c@]1(c(=o)co)[c@@h](c)c[c@h]2[c@@h]3ccc4=cc(=o)c=c[c@]4(c)[c@@]3(f)[c@@h](o)c[c@@]21c,0.59,False 473,gamma-cyclodextrin,o=c(o)c(f)(f)c(f)(f)c(f)(f)f,7.0,298.0,-14.98,-15.56,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",o=c(o)c(f)(f)c(f)(f)c(f)(f)f,0.58,False 474,gamma-cyclodextrin,phenanthrene,7.0,298.0,-6.88,-6.31,0.0,"sanemasa, i.; takuma, t.; deguchi, t. bull. chem. soc. jpn. 1989, 62, 3098.",c1=cc=c2c(=c1)c=cc1=cc=cc=c12,0.57,False 475,alpha-cyclodextrin,1-dodecylpyridinium,7.0,298.0,-8.52,-9.08,0.0,"satake, i.; ikenoue, t.; takeshita, t.; hayakawa, k.; maeda, t. bull. chem. soc. jpn. 1985, 58, 2746.",cccccccccccc[n+]1=cc=cc=c1,0.56,False 476,alpha-cyclodextrin,"(1s,2s)-(+)-pseudoephedrine",5.0,298.0,-16.14,-15.58,0.16," rekharsky, m. v.; goldberg, r. n.; schwarz, f. p.; tewari, y. b.; ross, p. d.; yamashoji, y.; inoue, y. j. am. chem. soc. 1995, 117, 8830-8840.",cn[c@@h](c)[c@@h](o)c1=cc=cc=c1,0.56,True 477,beta-cyclodextrin,coc(c)(c)c,7.0,298.0,-17.39,-17.95,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",coc(c)(c)c,0.56,False 478,alpha-cyclodextrin,"3,4-dihydroxycinnamic acid",7.0,298.0,-8.34,-7.78,0.0,"uekama, k.; otagiri, m.; kanie, y.; tanaka, s.; ikeda, k. chem. pharm. bull. 1975, 23, 1421",o=c(o)/c=c/c1=cc=c(o)c(o)=c1,0.56,True 479,beta-cyclodextrin,oc1ccccc1,7.0,300.0,-10.72,-10.17,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",oc1ccccc1,0.55,False 480,beta-cyclodextrin,nc1=nc=nc2=c1n=cn2c1oc(co)cc1o,7.0,298.0,-14.7,-14.15,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",nc1=nc=nc2=c1n=cn2c1oc(co)cc1o,0.55,False 481,beta-cyclodextrin,(3-methylphenyl)acetate,6.9,298.0,-12.82,-13.36,0.3," rekharsky, m. v.; mayhew, m. p.; goldberg, r. n.; ross, p. d.; yamashoji, y.; inoue, y.; a j. phys. chem. 1997, 101, 87-100.",cc1=cc=cc(cc(=o)o)=c1,0.54,False 482,alpha-cyclodextrin,dimethylphenylphosphine oxide,7.0,298.0,-8.64,-8.1,0.0,"poh, b.l.; saenger, w. spectrochim. acta 1983, 39a, 305.",cp(c)(=o)c1=cc=cc=c1,0.54,False 483,gamma-cyclodextrin,nimetazepam,7.0,298.0,-17.9,-18.44,0.0,"uekama, k.; narisawa, s.; hirayam, f.; otagiri, m. int. j. pharm. 1983, 16, 327.",cn1c(=o)cn=c(c2=cc=cc=c2)c2=cc([n+](=o)[o-])=cc=c21,0.54,False 484,alpha-cyclodextrin,ethyl 4-aminobenzoate,7.0,298.0,-6.36,-6.9,0.0,"lach, j.l.; cohen, j. j. pharm. sci. 1963, 52, 137.",ccoc(=o)c1=cc=c(n)c=c1,0.54,False 485,beta-cyclodextrin,hydroquinone,7.0,298.0,-13.58,-14.11,0.0," liu, l.; guo, q.-x. wavelet neural network and its application to the inclusion of (cid:226)-cyclodextrin with benzene derivatives. j. chem. inf. comput. sci. 1999, 39, 133-138.",oc1=cc=c(o)c=c1,0.53,False 486,alpha-cyclodextrin,3-[(4-hydroxyphenyl)azo]benzoate,7.0,298.0,-12.11,-11.58,0.0," danil de namor, a. f.; traboulssi, r.; lewis, d. f. v. j. am. chem. soc. 1990, 112, 8442-8447.",o=c(o)c1=cc=cc(n=nc2=cc=c([o-])c=c2)=c1,0.53,False 487,beta-cyclodextrin,"1,3-dihydroxybenzene",7.0,298.0,-11.94,-11.41,0.0,"cai, y.; gaffney, s.h.; lilley, t.h.; magnolato, d.; martin, r.; spencer, c.m.; haslam, e. j. chem. soc., perkin trans. 2 1990, 2197.",oc1=cc=cc(o)=c1,0.53,False 488,methyl beta-cyclodextrin,n[c@@h](cc1=cc=cc=c1)c(=o)ncc(=o)o,7.4,296.0,-10.16,-9.63,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",n[c@@h](cc1=cc=cc=c1)c(=o)ncc(=o)o,0.53,False 489,alpha-cyclodextrin,cc1=cc=c(c(=o)o)c(c)=c1,7.0,298.0,-13.6,-13.08,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",cc1=cc=c(c(=o)o)c(c)=c1,0.52,False 490,alpha-cyclodextrin,trans-3-hydroxycinnamate,8.2,298.0,-15.19,-15.71,0.0," uekama, k.; otagiri, m.; kanie, y.; tanaka, s.; ikeda, k. chem. pharm. bull. 1975, 23, 1421-1430.",o=c(o)/c=c/c1=cc=cc(o)=c1,0.52,False 491,"2,6-di-o-methyl-beta-cyclodextrin",ccc1=cc=c(o)c=c1,7.0,298.0,-14.21,-14.72,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",ccc1=cc=c(o)c=c1,0.51,False 492,alpha-cyclodextrin,4-chlorobenzoic acid,7.0,298.0,-8.81,-8.3,0.0,"pendergast, d.d.; connors, k.a. bioorg. chem. 1985, 13, 150.",o=c(o)c1=cc=c(cl)c=c1,0.51,False 493,alpha-cyclodextrin,bdbm36194,6.9,298.0,-12.83,-13.33,0.0,j phys chem b 101: 87-100 (1997),oc1ccccccc1,0.5,False 494,beta-cyclodextrin,bdbm36150,7.2,298.0,-10.8,-11.3,0.0,j am chem soc 115: 475-481 (1993),o=s(=o)([o-])c1=cc=c2c=c(s(=o)(=o)[o-])c(s(=o)(=o)[o-])=cc2=c1,0.5,False 495,alpha-cyclodextrin,o=c1c(o)=c(c2=cc=cc=c2)oc2=cc=cc=c12,7.0,298.0,-14.84,-15.34,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",o=c1c(o)=c(c2=cc=cc=c2)oc2=cc=cc=c12,0.5,False 496,gamma-cyclodextrin,c=ccc1=cc=c(o)c(c2=cc(cc=c)=cc=c2o)=c1,7.2,298.0,-12.01,-11.51,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",c=ccc1=cc=c(o)c(c2=cc(cc=c)=cc=c2o)=c1,0.5,False 497,beta-cyclodextrin,cc(=o)oc1=cc(c)=c(c)c(c)=c1,7.0,298.0,-13.2,-12.71,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",cc(=o)oc1=cc(c)=c(c)c(c)=c1,0.49,False 498,alpha-cyclodextrin,propionic acid,7.0,298.0,-15.94,-16.43,0.0,"van etten, r.l.; sebastian, j.f.; clowes, g.a.; bender, m.l. j. am. chem. soc. 1967, 89, 3242",ccc(=o)[o-],0.49,False 499,beta-cyclodextrin,o=c(o)c1=cc=cc=c1c1=c2c=cc(=o)c=c2oc2=cc(o)=cc=c12,7.0,298.0,-13.82,-14.31,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",o=c(o)c1=cc=cc=c1c1=c2c=cc(=o)c=c2oc2=cc(o)=cc=c12,0.49,False 500,beta-cyclodextrin,"methyl 2,3,4-trihydroxybenzoate",7.0,298.0,-13.99,-13.5,0.0,"cai, y.; gaffney, s.h.; lilley, t.h.; magnolato, d.; martin, r.; spencer, c.m.; haslam, e. j. chem. soc., perkin trans. 2 1990, 2197.",coc(=o)c1=cc=c(o)c(o)=c1o,0.49,False 501,beta-cyclodextrin,3-nitrophenol,7.0,298.0,-12.45,-12.93,0.0,"osa, t.; matsue, t.; fujihara, m. heterocycles 1977, 6, 1833.",o=[n+]([o-])c1=cc=cc([o-])=c1,0.48,False 502,beta-cyclodextrin,ephedrine,7.0,298.0,-11.4,-10.92,0.0,"ndou, t.t.; mukundan, s., jr.; warner, i.m. j. inclusion phenom. 1993, 15, 9.",cn[c@@h](c)[c@h](o)c1=cc=cc=c1,0.48,False 503,beta-cyclodextrin,cn1c(=o)sc2=cc([c@@h](c3=cc=cc=c3)n3c=cn=c3)=cc=c21,7.0,300.0,-19.01,-18.54,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",cn1c(=o)sc2=cc([c@@h](c3=cc=cc=c3)n3c=cn=c3)=cc=c21,0.47,False 504,beta-cyclodextrin,cn(c)c1=cc=c(n=nc2=cc=c(c(=o)o)c=c2)c=c1,7.2,298.0,-17.32,-16.85,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",cn(c)c1=cc=c(n=nc2=cc=c(c(=o)o)c=c2)c=c1,0.47,False 505,beta-cyclodextrin,a-naphtholphthalein,7.0,298.0,-9.74,-10.2,0.0,"barcza, l.; buvari-barcza, a. carbohydr. res. 1989, 192, 103.",o=c1oc(c2=cc=c(o)c3=cc=cc=c23)(c2=cc=c(o)c3=cc=cc=c23)c2=cc=cc=c12,0.46,False 506,alpha-cyclodextrin,progesterone,7.0,298.0,-14.3,-14.76,0.0,"uekama, k.; fujinaga, t.; hirayama, f.; otagiri, m.; yamasaki, m. int. j. pharm. 1982, 10, 1",cc(=o)[c@h]1cc[c@h]2[c@@h]3ccc4=cc(=o)cc[c@]4(c)[c@h]3cc[c@]12c,0.46,True 507,methyl beta-cyclodextrin,menthol,7.0,298.0,-15.28,-14.83,0.0,"ciobanu a, landy d, fourmentin s (2013) complexation efficiencyof cyclodextrins for volatile flavor compounds. food res int53(1):110–114. https ://doi.org/10.1016/j.foodr es.2013.03.048",cc1ccc(c(c)c)c(o)c1,0.45,False 508,beta-cyclodextrin,d-xylose,7.0,298.0,-16.94,-16.49,0.0,"danil de namor, a.f.; blackett, p.m.; cabalero, m.c.; al rawi, j.m.a. j. chem. soc., faraday trans. 1994, 90, 845.",oc1oc[c@@h](o)[c@h](o)[c@h]1o,0.45,True 509,beta-cyclodextrin,c[c@@h](o)c1=cc=c2c=cc=cc2=c1,7.0,298.0,-13.7,-14.15,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",c[c@@h](o)c1=cc=c2c=cc=cc2=c1,0.45,True 510,beta-cyclodextrin,c=c[c@]1(c)cn2cc[c@h]1c[c@h]2[c@h](o)c1=cc=nc2=cc=cc=c12,7.2,298.0,-18.57,-18.12,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",c=c[c@]1(c)cn2cc[c@h]1c[c@h]2[c@h](o)c1=cc=nc2=cc=cc=c12,0.45,False 511,alpha-cyclodextrin,acetaminophen,7.0,298.0,-10.96,-11.41,0.0,"lach, j.l.; cohen, j. j. pharm. sci. 1963, 52, 137.",cc(=o)nc1=cc=c(o)c=c1,0.45,False 512,alpha-cyclodextrin,"1,8-dimethylnaphthalene",7.0,298.0,-12.69,-13.13,0.0,"fujiki, m.; deguchi, t.; sanemasa, i. bull. chem. soc. jpn. 1988, 61, 1163.",cc1=cc=cc2=cc=cc(c)=c12,0.44,False 513,gamma-cyclodextrin,ccccn1c(=o)c2=cc3=cc=cc=c3c=c2c1=o,7.0,298.0,-18.96,-19.4,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",ccccn1c(=o)c2=cc3=cc=cc=c3c=c2c1=o,0.44,False 514,alpha-cyclodextrin,l-phenylalanine,7.4,298.0,-14.76,-14.33,0.0," matsuyama, k.; el-gizawy, s.; perrin, j. h. drug dev. ind. pharm. 1987, 13, 2687-2691.",n[c@@h](cc1=cc=cc=c1)c(=o)o,0.43,False 515,beta-cyclodextrin,bdbm10,6.9,298.0,-15.73,-15.3,0.0,j phys chem 98: 4098-4103 (1994),o=c1ccccn1,0.43,False 516,methyl beta-cyclodextrin,linalool,7.0,298.0,-14.01,-13.59,0.0,"ciobanu a, landy d, fourmentin s (2013) complexation efficiencyof cyclodextrins for volatile flavor compounds. food res int53(1):110–114. https ://doi.org/10.1016/j.foodr es.2013.03.048",c=cc(c)(o)ccc=c(c)c,0.42,False 517,hp-beta-cd,coc1=cc=c2c(=c1)nc1=c(c)n=cc=c12,7.8,295.0,-8.73,-8.32,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",coc1=cc=c2c(=c1)nc1=c(c)n=cc=c12,0.41,False 518,hp-beta-cd,methyl heptine carbonate,7.0,298.0,-10.96,-10.56,0.0,"decock g, landy d, surpateanu g, fourmentin s (2008) study of theretention of aroma components by cyclodextrins by static head-space gas chromatography. j incl phenom macrocycl 62:297–302",cccccc#cc(=o)oc,0.4,False 519,beta-cyclodextrin,4-chloronitrobenzene,7.0,298.0,-9.87,-10.27,0.0,"taraszewska, j.; piasecki, a.k. j. electroanal. chem. 1987, 226, 137.",o=[n+]([o-])c1=cc=c(cl)c=c1,0.4,False 520,alpha-cyclodextrin,phenyl acetate,7.0,295.0,-14.93,-15.32,0.3972604602320624,"andrew w. lantz, michael a. rodriguez, sean m. wetterer, daniel w. armstrong, estimation of association constants between oral malodor components and various native and derivatized cyclodextrins, analytica chimica acta, volume 557, issues 1–2, 2006, pages 184-190, issn 0003-2670, https://doi.org/10.1016/j.aca.2005.10.005.",cc(=o)oc1=cc=cc=c1,0.39,False 521,beta-cyclodextrin,o=c(o)cnc1=cc=c([n+](=o)[o-])c=c1,6.0,298.0,-16.24,-15.85,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",o=c(o)cnc1=cc=c([n+](=o)[o-])c=c1,0.39,False 522,alpha-cyclodextrin,3-bromobenzoic acid,7.0,298.0,-6.42,-6.03,0.0,"casu, b.; rava, l. ric. sci. 1966, 36, 733.",o=c(o)c1=cc=cc(br)=c1,0.39,False 523,sulfobutylether-beta-cd,cc(c(=o)o)c1=cc=cc(c(=o)c2=cc=cc=c2)=c1,7.0,298.0,-19.64,-20.02,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",cc(c(=o)o)c1=cc=cc(c(=o)c2=cc=cc=c2)=c1,0.38,False 524,alpha-cyclodextrin,bdbm36015,6.9,297.9,-12.59,-12.97,0.0,j am chem soc 117: 8830-40 (1995),c[nh2+][c@h](c)[c@@h](o)c1=cc=cc=c1,0.38,True 525,methyl beta-cyclodextrin,methyl heptine carbonate,7.0,298.0,-11.14,-11.51,0.0,"decock g, landy d, surpateanu g, fourmentin s (2008) study of theretention of aroma components by cyclodextrins by static head-space gas chromatography. j incl phenom macrocycl 62:297–302",cccccc#cc(=o)oc,0.37,False 526,sulfobutylether-beta-cd,c[c@@]12cc[c@@h]3c4=cc=c(o)c=c4cc[c@h]3[c@@h]1ccc2=o,7.0,298.0,-14.71,-14.35,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",c[c@@]12cc[c@@h]3c4=cc=c(o)c=c4cc[c@h]3[c@@h]1ccc2=o,0.36,False 527,alpha-cyclodextrin,benzyl alcohol,7.0,298.0,-18.92,-19.28,0.0,"decock g, landy d, surpateanu g, fourmentin s (2008) study of theretention of aroma components by cyclodextrins by static head-space gas chromatography. j incl phenom macrocycl 62:297–302",occ1=cc=cc=c1,0.36,False 528,beta-cyclodextrin,bdbm36102,6.9,298.0,-10.24,-10.6,0.0,j am chem soc 122: 4418-35 (2000),o=c([o-])[c@h](o)cc1=cc=cc=c1,0.36,False 529,alpha-cyclodextrin,ccc1(cc)c(=o)nc(=s)nc1=o,7.0,298.0,-12.92,-12.57,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",ccc1(cc)c(=o)nc(=s)nc1=o,0.35,False 530,sulfobutylether-beta-cd,coc1=cc=c2n=c(s(=o)cc3=nc=c(c)c(oc)=c3c)nc2=c1,7.0,298.0,-19.9,-19.55,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",coc1=cc=c2n=c(s(=o)cc3=nc=c(c)c(oc)=c3c)nc2=c1,0.35,False 531,gamma-cyclodextrin,cccccco,7.0,298.0,-15.32,-14.97,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",cccccco,0.35,False 532,alpha-cyclodextrin,menthone,7.0,298.0,-16.31,-16.66,0.0,"ciobanu a, landy d, fourmentin s (2013) complexation efficiencyof cyclodextrins for volatile flavor compounds. food res int53(1):110–114. https ://doi.org/10.1016/j.foodr es.2013.03.048",cc(c)[c@@h]1cc[c@@h](c)cc1=o,0.35,False 533,alpha-cyclodextrin,"1,10-dihydroxydecane",7.0,298.0,-10.22,-10.56,0.0,"bastos, m.; briggner, l.-e.; shehatta, i.; wadsö, i. j. chem. thermodyn. 1990, 22, 1181.",occcccccccco,0.34,False 534,gamma-cyclodextrin,isolongifolene,7.0,298.0,-10.96,-11.3,0.0,"kfoury, m., auezova, l., greige-gerges, h. et al. encapsulation in cyclodextrins to widen the applications of essential oils. environ chem lett 17, 129–143 (2019). https://doi.org/10.1007/s10311-018-0783-y",cc1(c)c2=cccc(c)(c)[c@]23cc[c@h]1c3,0.34,False 535,beta-cyclodextrin,dansyl-l-tryptophan,7.0,298.0,-15.02,-14.68,0.0," kinoshita, t.; iinuma, f.; tsuji, a. chem. pharm. bull. 1974, 22, 2413-2420.",cn(c)c1=cc=cc2=c(s(=o)(=o)n[c@@h](cc3=cnc4=cc=cc=c34)c(=o)o)c=cc=c12,0.34,False 536,sulfobutylether-beta-cd,coc(=o)c1=cc=cc([n+](=o)[o-])=c1,7.0,298.0,-12.39,-12.72,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",coc(=o)c1=cc=cc([n+](=o)[o-])=c1,0.33,False 537,gamma-cyclodextrin,bdbm36238,6.9,298.0,-13.81,-13.48,0.0,j org chem 68: 5228-35 (2003),cc(c)[c@h](nc(=o)[c@@h](cc1=cc=cc=c1)nc(=o)occ1=cc=cc=c1)c(=o)o,0.33,True 538,alpha-cyclodextrin,oc1=cc(cl)=cc=c1oc1=cc=c(cl)c=c1cl,7.0,298.0,-16.64,-16.31,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",oc1=cc(cl)=cc=c1oc1=cc=c(cl)c=c1cl,0.33,False 539,alpha-cyclodextrin,o[c@h]1ccc[c@h]1o,7.0,298.0,-16.2,-15.88,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",o[c@h]1ccc[c@h]1o,0.32,False 540,beta-cyclodextrin,4-amino-n-methylphthalimide,7.0,298.0,-21.66,-21.98,0.0," bright, f. v.; keimig, t. l.; mcgown, l. b. anal. chim. acta 1985, 175, 189-201.",cn1c(=o)c2=cc=c(n)c=c2c1=o,0.32,False 541,alpha-cyclodextrin,o=c(o)c=cc1=cc=cc=c1o,7.0,298.0,-12.17,-11.86,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",o=c(o)c=cc1=cc=cc=c1o,0.31,True 542,gamma-cyclodextrin,4-nitrophenol,7.0,298.0,-13.82,-14.13,0.0,"korpela, t.k.; himanen, j.-p. j. chromatogr. 1984, 290, 351.",o=[n+]([o-])c1=cc=c([o-])c=c1,0.31,False 543,beta-cyclodextrin,cc(c=cc1=c(c)cccc1(c)c)=cc=cc(c)=cco,7.0,298.0,-12.69,-13.0,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",cc(c=cc1=c(c)cccc1(c)c)=cc=cc(c)=cco,0.31,False 544,alpha-cyclodextrin,4-methylbenzoic acid,2.0,298.0,-9.95,-10.26,0.0," kano, k.; ishimura, t.; negi, s. j. inclusion phenom. mol. recognit. chem. 1995, 22, 285-298.",cc1=cc=c(c(=o)o)c=c1,0.31,False 545,alpha-cyclodextrin,hydrocortisone acetate,7.0,298.0,-17.59,-17.9,0.0,"uekama, k.; fujinaga, t.; hirayama, f.; otagiri, m.; yamasaki, m. int. j. pharm. 1982, 10, 1",cc(=o)occ(=o)[c@@]1(o)cc[c@h]2[c@@h]3ccc4=cc(=o)cc[c@]4(c)[c@h]3[c@@h](o)c[c@@]21c,0.31,True 546,beta-cyclodextrin,3-fluorophenol,7.0,298.0,-16.52,-16.23,0.0," matsui, y.; nishioka, t.; fujita, t. quantitative structure-reactivityanalysis of the inclusion mechanism by cyclodextrins. topics curr. chem. 1985, 128, 61-89.",oc1=cc=cc(f)=c1,0.29,False 547,beta-cyclodextrin,bdbm36035,6.9,298.0,-10.61,-10.9,0.0,j am chem soc 122: 4418-35 (2000),cc(=o)n[c@h](cc1=cnc2=cc=cc=c12)c(=o)[o-],0.29,True 548,alpha-cyclodextrin,betamethasone 17-valerate,7.0,298.0,-8.39,-8.1,0.0,"uekama, k.; fujinaga, t.; hirayama, f.; otagiri, m.; yamasaki, m. int. j. pharm. 1982, 10, 1",ccccc(=o)o[c@]1(c(=o)co)[c@@h](c)c[c@h]2[c@@h]3ccc4=cc(=o)c=c[c@]4(c)[c@@]3(f)[c@@h](o)c[c@@]21c,0.29,False 549,beta-cyclodextrin,phenol,7.0,295.0,-14.91,-15.19,0.2300838969820802,"andrew w. lantz, michael a. rodriguez, sean m. wetterer, daniel w. armstrong, estimation of association constants between oral malodor components and various native and derivatized cyclodextrins, analytica chimica acta, volume 557, issues 1–2, 2006, pages 184-190, issn 0003-2670, https://doi.org/10.1016/j.aca.2005.10.005.",oc1=cc=cc=c1,0.28,False 550,"acetyl-beta-cyclodextrin, monoacetyl-beta-cyclodextrin",cc1ccccc1,7.0,298.0,-17.07,-17.35,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",cc1ccccc1,0.28,False 551,beta-cyclodextrin,o=c(o)ccc1ccccc1,7.0,298.0,-15.83,-16.11,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",o=c(o)ccc1ccccc1,0.28,False 552,gamma-cyclodextrin,limonene,7.0,298.0,-13.64,-13.91,0.0,"ciobanu a, landy d, fourmentin s (2013) complexation efficiencyof cyclodextrins for volatile flavor compounds. food res int53(1):110–114. https ://doi.org/10.1016/j.foodr es.2013.03.048",c=c(c)c1cc=c(c)cc1,0.27,False 553,beta-cyclodextrin,dansyl-l-valine,7.0,298.0,-12.13,-12.4,0.0," kinoshita, t.; iinuma, f.; tsuji, a. chem. pharm. bull. 1974, 22, 2413-2420.",cc(c)[c@h](ns(=o)(=o)c1=cc=cc2=c(n(c)c)c=cc=c12)c(=o)o,0.27,False 554,gamma-cyclodextrin,progesterone,7.0,298.0,-15.35,-15.62,0.0,"uekama, k.; fujinaga, t.; hirayama, f.; otagiri, m.; yamasaki, m. int. j. pharm. 1982, 10, 1",cc(=o)[c@h]1cc[c@h]2[c@@h]3ccc4=cc(=o)cc[c@]4(c)[c@h]3cc[c@]12c,0.27,False 555,beta-cyclodextrin,2-chloronitrobenzene,7.0,298.0,-12.62,-12.89,0.0,"taraszewska, j.; piasecki, a.k. j. electroanal. chem. 1987, 226, 137.",o=[n+]([o-])c1=cc=cc=c1cl,0.27,False 556,alpha-cyclodextrin,ccc(c)c1=cc(n=nc2=cc=c(s(=o)(=o)o)c=c2)=cc=c1o,7.0,298.0,-9.96,-9.7,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",ccc(c)c1=cc(n=nc2=cc=c(s(=o)(=o)o)c=c2)=cc=c1o,0.26,False 557,beta-cyclodextrin,chenodeoxycholate,7.0,298.0,-16.11,-15.85,0.0,"tan, x.; lindenbaum, s. int. j. pharm. 1991, 74, 127.",c[c@h](ccc(=o)[o-])[c@h]1cc[c@h]2[c@h]3[c@h](cc[c@@]21c)[c@@]1(c)cc[c@@h](o)c[c@h]1c[c@h]3o,0.26,False 558,beta-cyclodextrin,2-methoxycinnamic acid,7.0,298.0,-19.24,-18.99,0.0,"uekama, k.; otagiri, m.; kanie, y.; tanaka, s.; ikeda, k. chem. pharm. bull. 1975, 23, 1421",coc1=cc=cc=c1/c=c/c(=o)o,0.25,True 559,beta-cyclodextrin,pyrazine-2-carboxylic acid,7.0,298.0,-7.27,-7.02,0.0,"johnson, m.d.; mcintosh, c.a.; reinsborough, v.c. aust. j. chem. 1994, 47, 187,",o=c([o-])c1=cn=cc=n1,0.25,False 560,beta-cyclodextrin,benoxaprofen,7.0,298.0,-13.03,-13.27,0.0,"hoshino, t.; ishida, k.; irie, t.; hirayama, f.; uekama, k. j. inclusion phenom. 1988, 6, 415.",cc(c(=o)o)c1=cc=c2oc(c3=cc=c(cl)c=c3)=nc2=c1,0.24,False 561,beta-cyclodextrin,4-dimethylaminocinnamic acid,7.0,298.0,-13.89,-14.13,0.0,"uekama, k.; otagiri, m.; kanie, y.; tanaka, s.; ikeda, k. chem. pharm. bull. 1975, 23, 1421",cn(c)c1=cc=c(/c=c/c(=o)[o-])c=c1,0.24,False 562,alpha-cyclodextrin,bdbm50043820,6.9,298.0,-13.13,-12.9,0.0,j am chem soc 126: 14224-33 (2004),cc(=o)n[c@h](cc1=cc=c(o)c=c1)c(=o)o,0.23,True 563,gamma-cyclodextrin,o=c(o)cc[c@@h](nc(=o)occ1=cc=cc=c1)c(=o)n[c@@h](cc1=cc=c(o)c=c1)c(=o)o,6.9,298.0,-11.92,-12.15,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",o=c(o)cc[c@@h](nc(=o)occ1=cc=cc=c1)c(=o)n[c@@h](cc1=cc=c(o)c=c1)c(=o)o,0.23,True 564,beta-cyclodextrin,n[c@@h](cc1=cc=cc=c1)c(=o)o,7.6,300.0,-12.17,-12.4,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",n[c@@h](cc1=cc=cc=c1)c(=o)o,0.23,False 565,alpha-cyclodextrin,"3,5-dibromophenol",7.0,298.0,-8.63,-8.4,0.0," matsui, y.; nishioka, t.; fujita, t. quantitative structure-reactivityanalysis of the inclusion mechanism by cyclodextrins. topics curr. chem. 1985, 128, 61-89.",oc1=cc(br)=cc(br)=c1,0.23,False 566,gamma-cyclodextrin,fluocinolone acetonide,7.0,298.0,-17.9,-18.12,0.0,"uekama, k.; fujinaga, t.; hirayama, f.; otagiri, m.; yamasaki, m. int. j. pharm. 1982, 10, 1",cc1(c)o[c@@h]2c[c@h]3[c@@h]4c[c@h](f)c5=cc(=o)c=c[c@]5(c)[c@@]4(f)[c@@h](o)c[c@]3(c)[c@]2(c(=o)co)o1,0.22,False 567,hp-beta-cd,cccc(c(=o)occn(cc)cc)(c1=cc=cc=c1)c1=cc=cc=c1,7.0,298.0,-22.25,-22.47,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",cccc(c(=o)occn(cc)cc)(c1=cc=cc=c1)c1=cc=cc=c1,0.22,False 568,alpha-cyclodextrin,3-iodophenyl acetate,7.0,298.0,-10.48,-10.7,0.0," matsui, y.; nishioka, t.; fujita, t. quantitative structure-reactivityanalysis of the inclusion mechanism by cyclodextrins. topics curr. chem. 1985, 128, 61-89.",cc(=o)oc1=cc=cc(i)=c1,0.22,False 569,alpha-cyclodextrin,cc(=o)oc1=cc=c(c(=o)o)c=c1[n+](=o)[o-],7.0,298.0,-12.48,-12.26,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",cc(=o)oc1=cc=c(c(=o)o)c=c1[n+](=o)[o-],0.22,False 570,alpha-cyclodextrin,succinic acid,7.0,298.0,-12.74,-12.96,0.0,"aversa, a.; etter, w.; gelb, r.i.; schwartz, l.m. j. inclusion phenom. 1990, 9, 277.",o=c([o-])ccc(=o)o,0.22,False 571,alpha-cyclodextrin,cc(=o)nc(cc(c)(c)sn=o)c(=o)o,7.0,298.0,-13.98,-14.2,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",cc(=o)nc(cc(c)(c)sn=o)c(=o)o,0.22,False 572,gamma-cyclodextrin,diphenylhydantoin,7.0,298.0,-13.27,-13.05,0.0,"menard, f.a.; dedhiya, m.g.; rhodes, c.t. pharm. acta helv. 1988, 63, 303.",o=c1nc(=o)c(c2=cc=cc=c2)(c2=cc=cc=c2)n1,0.22,False 573,beta-cyclodextrin,n-(3-methoxyphenyl)anthranilic acid,7.0,298.0,-15.51,-15.72,0.0,"otagiri, m.; perrin, j.h.; uekama, k.; ikeda, k.; takeo, k. pharm. acta helv 1976, 51, 343.",coc1=cc=cc(nc2=cc=cc=c2c(=o)o)=c1,0.21,False 574,gamma-cyclodextrin,1-methylnaphthalene,7.0,298.0,-17.9,-18.11,0.0,"fujiki, m.; deguchi, t.; sanemasa, i. bull. chem. soc. jpn. 1988, 61, 1163.",cc1=cc=cc2=cc=cc=c12,0.21,False 575,alpha-cyclodextrin,3-methyl-1-butanol,7.0,298.0,-14.09,-14.3,0.2," spencer, j. n.; degarmo, j.; paul, i. m.; he, q.; ke, x.; wu, z.; yoder, c. h.; chen, s.; mihalick, j. e. j. solution chem. 1995, 24, 601-609. complexation thermodynamics of cyclodextrins",cc(c)cco,0.21,False 576,gamma-cyclodextrin,ellipticine,7.0,298.0,-12.16,-11.96,0.0,"el hage chahine, j.m.; bertigney, j.-p.; schwaller, m.-a. j. chem. soc., perkin trans. 2 1989629",cc1=c2c=cn=cc2=c(c)c2=c1nc1=cc=cc=c12,0.2,False 577,beta-cyclodextrin,c[c@h](ccc(=o)o)[c@h]1cc[c@h]2[c@@h]3cc[c@@h]4c[c@h](o)cc[c@@]4(c)[c@h]3c[c@h](o)[c@]21c,7.0,298.0,-10.46,-10.66,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",c[c@h](ccc(=o)o)[c@h]1cc[c@h]2[c@@h]3cc[c@@h]4c[c@h](o)cc[c@@]4(c)[c@h]3c[c@h](o)[c@]21c,0.2,False 578,beta-cyclodextrin,ccc(c)o,6.9,298.0,-16.57,-16.77,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",ccc(c)o,0.2,True 579,alpha-cyclodextrin,malonic acid,7.0,298.0,-12.8,-13.0,0.0,"aversa, a.; etter, w.; gelb, r.i.; schwartz, l.m. j. inclusion phenom. 1990, 9, 277.",o=c([o-])cc(=o)o,0.2,False 580,alpha-cyclodextrin,muconic acid,7.0,298.0,-11.92,-11.72,0.0,"aversa, a.; etter, w.; gelb, r.i.; schwartz, l.m. j. inclusion phenom. 1990, 9, 277.",o=c([o-])/c=c/c=c/c(=o)o,0.2,False 581,beta-cyclodextrin,benzyl chloride,7.0,298.0,-10.75,-10.95,0.0," liu, l.; guo, q.-x. wavelet neural network and its application to the inclusion of (cid:226)-cyclodextrin with benzene derivatives. j. chem. inf. comput. sci. 1999, 39, 133-138.",clcc1=cc=cc=c1,0.2,False 582,gamma-cyclodextrin,bdbm50043797,6.9,298.0,-13.9,-13.71,0.0,j org chem 68: 5228-35 (2003),o=c(n[c@h](cc1=cc=c(o)c=c1)c(=o)o)occ1=cc=cc=c1,0.19,True 583,beta-cyclodextrin,bdbm36068,6.9,298.0,-12.89,-12.7,0.0,j am chem soc 122: 4418-35 (2000),cc1(c)c2cc[c@@]1(cs(=o)(=o)[o-])c(=o)c2,0.19,True 584,alpha-cyclodextrin,trans-cinnamic acid,7.0,298.0,-5.39,-5.2,0.0,"connors, k.a.; rosanske, t.w. j. pharm. sci. 1980, 69, 173.",o=c([o-])/c=c/c1=cc=cc=c1,0.19,False 585,beta-cyclodextrin,cc(c)[c@h](nc1=cc=c([n+](=o)[o-])c=c1[n+](=o)[o-])c(=o)o,6.0,298.0,-11.86,-11.67,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",cc(c)[c@h](nc1=cc=c([n+](=o)[o-])c=c1[n+](=o)[o-])c(=o)o,0.19,True 586,"hexakis (2,3,6-tri-o-methyl)-alpha-cyclodextrin",c[c@h](o)c1=cc=nc=c1,7.0,298.0,-19.54,-19.35,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",c[c@h](o)c1=cc=nc=c1,0.19,True 587,alpha-cyclodextrin,5-ethyl-5-n-butylbarbituric acid,7.0,298.0,-6.61,-6.79,0.0,"uekama, k.; hirayama, f.; nasu, s.; matsuo, n.; irie, t. chem. pharm. bull. 1978, 26, 3477",ccccc1(cc)c(=o)nc(=o)nc1=o,0.18,False 588,beta-cyclodextrin,2-naphthol,7.0,298.0,-6.84,-7.02,0.3," harata, k. bull. chem. soc. jpn. 1979, 52, 1807-1812.",oc1=cc=c2c=cc=cc2=c1,0.18,False 589,gamma-cyclodextrin,bdbm36215,6.9,298.0,-15.29,-15.47,0.0,j org chem 68: 5228-35 (2003),cc(=o)n[c@@h](cc1=cc=cc=c1)c(=o)n[c@h](cc1=cc=c(o)c=c1)c(=o)o,0.18,True 590,gamma-cyclodextrin,ccccc(=o)o,7.0,295.0,-14.23,-14.05,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",ccccc(=o)o,0.18,False 591,sulfobutylether-beta-cd,o=c1nc2=cc(cl)=cc=c2o1,7.0,298.0,-18.12,-17.95,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",o=c1nc2=cc(cl)=cc=c2o1,0.17,False 592,hp-beta-cd,nootkatone,7.0,298.0,-12.13,-11.96,0.0,"kfoury m, landy d, ruellan s, auezova l, greige-gerges h, four-mentin s (2016e) nootkatone encapsulation by cyclodextrins :effect on water solubility and photostability. food chem 236:41–48. https://doi.org/10.1016/j.foodchem.2016.12.086",c=c(c)[c@@h]1ccc2=cc(=o)c[c@@h](c)[c@]2(c)c1,0.17,False 593,beta-cyclodextrin,"3,4-dihydroxycinnamic acid",7.0,298.0,-13.57,-13.74,0.0,"eliseev, a.v.; yatsimirskii, a.k. dokl. akad. nauk sssr 1990, 314, 1158 (eng. trans. p. 797",o=c(o)/c=c/c1=cc=c(o)c(o)=c1,0.17,True 594,alpha-cyclodextrin,bdbm36140,6.9,298.0,-13.53,-13.36,0.0,j am chem soc 124: 12361-71 (2002),cccccc[nh3+],0.17,False 595,alpha-cyclodextrin,ccccccccccc,7.0,298.0,-18.54,-18.71,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",ccccccccccc,0.17,False 596,beta-cyclodextrin,2-nitrophenol,3.57,298.0,-16.85,-16.69,0.0," landau, s.; grushka, e. isr. j. chem. 1990, 30, 271-279.",o=[n+]([o-])c1=cc=cc=c1o,0.16,False 597,beta-cyclodextrin,cc(c)c[c@h](nc1=cc=c([n+](=o)[o-])c=c1[n+](=o)[o-])c(=o)o,6.0,294.0,-10.36,-10.2,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",cc(c)c[c@h](nc1=cc=c([n+](=o)[o-])c=c1[n+](=o)[o-])c(=o)o,0.16,True 598,alpha-cyclodextrin,phosphorofluoridate,10.0,298.0,-10.16,-10.0,0.0," van hooidonk, c.; breebaart-hansen, j. c. a. e. recl. trav. chim. pays-bas 1971, 90, 680-686.",o=p([o-])([o-])f,0.16,False 599,beta-cyclodextrin,ketoprofen,7.0,298.0,-19.07,-19.23,0.0," klein, c. th.; polheim, d.; viernstein, h.; wolschann, p. a methodfor predicting the free energies of complexation between (cid:226)-cyclodextrin and guest molecules. j. incl. phenom. macro. chem. 2000, 36, 409- 423.",cc(c(=o)o)c1=cc=cc(c(=o)c2=cc=cc=c2)=c1,0.16,False 600,alpha-cyclodextrin,2-nitrobenzoic acid,7.0,298.0,-9.64,-9.8,0.0,"casu, b.; rava, l. ric. sci. 1966, 36, 733.",o=c(o)c1=cc=cc=c1[n+](=o)[o-],0.16,False 601,beta-cyclodextrin,o=s(=o)(o)c1=cc=c2c=cc=cc2=c1,7.0,296.0,-14.25,-14.1,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",o=s(=o)(o)c1=cc=c2c=cc=cc2=c1,0.15,False 602,beta-cyclodextrin,chlorcyclizine,7.0,298.0,-12.48,-12.33,0.0,"tong, w.-q.; lach, j.l.; chin, t.-f.; guillory, j.k. pharm. res. 1991, 8, 951.",cn1ccn(c(c2=cc=cc=c2)c2=cc=c(cl)c=c2)cc1,0.15,False 603,methyl beta-cyclodextrin,eugenol,7.0,298.0,-14.35,-14.2,0.0,"decock g, landy d, surpateanu g, fourmentin s (2008) study of theretention of aroma components by cyclodextrins by static head-space gas chromatography. j incl phenom macrocycl 62:297–302",c=ccc1=cc=c(o)c(oc)=c1,0.15,False 604,beta-cyclodextrin,bdbm36012,6.9,297.9,-11.85,-12.0,0.0,j am chem soc 117: 8830-40 (1995),coc1=cc=c(oc)c(cc[nh3+])=c1,0.15,False 605,hydroxypropyl gamma-cyclodextrin,cc(=o)c=cc1=c(c)cccc1(c)c,7.0,298.0,-13.68,-13.53,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",cc(=o)c=cc1=c(c)cccc1(c)c,0.15,False 606,beta-cyclodextrin,c[c@h]1c[c@h]2[c@@h]3cc[c@@](o)(c(=o)co)[c@]3(c)c[c@h](o)[c@h]2[c@]2(c)c=cc(=o)c=c12,5.5,298.0,-12.68,-12.54,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",c[c@h]1c[c@h]2[c@@h]3cc[c@@](o)(c(=o)co)[c@]3(c)c[c@h](o)[c@h]2[c@]2(c)c=cc(=o)c=c12,0.14,False 607,hp-beta-cd,carvacrol,7.0,298.0,-16.36,-16.5,0.0,"kfoury m, landy d, ruellan s, auezova l, greige-gerges h, four-mentin s (2016d) determination of formation constants andstructural characterization of cyclodextrin inclusion complexeswith two phenolic isomers: carvacrol and thymol. beilstein j org chem 12(12):29–42. https://doi.org/10.3762/bjoc.12.5",cc1=cc=c(c(c)c)c=c1o,0.14,False 608,sulfobutylether-beta-cd,o=c(o)c1=cc=cc=c1nc1=cc=cc=c1,7.0,298.0,-14.65,-14.79,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",o=c(o)c1=cc=cc=c1nc1=cc=cc=c1,0.14,False 609,gamma-cyclodextrin,diphenidol,7.0,298.0,-19.14,-19.28,0.0,"tong, w.-q.; lach, j.l.; chin, t.-f.; guillory, j.k. pharm. res. 1991, 8, 951.",oc(ccc[nh+]1ccccc1)(c1=cc=cc=c1)c1=cc=cc=c1,0.14,False 610,methyl beta-cyclodextrin,beta-citronellol,7.0,298.0,-11.15,-11.29,0.0,"decock g, landy d, surpateanu g, fourmentin s (2008) study of theretention of aroma components by cyclodextrins by static head-space gas chromatography. j incl phenom macrocycl 62:297–302",cc(c)=cccc(c)cco,0.14,False 611,beta-cyclodextrin,prednisolone acetate,7.0,298.0,-11.28,-11.41,0.0,"uekama, k.; fujinaga, t.; hirayama, f.; otagiri, m.; yamasaki, m. int. j. pharm. 1982, 10, 1",cc(=o)occ(=o)[c@@]1(o)cc[c@h]2[c@@h]3ccc4=cc(=o)c=c[c@]4(c)[c@h]3[c@@h](o)c[c@@]21c,0.13,False 612,gamma-cyclodextrin,ccccn1c(=o)c2=c3c(=cc=cc3=cc=c2)c1=o,7.0,298.0,-17.79,-17.66,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",ccccn1c(=o)c2=c3c(=cc=cc3=cc=c2)c1=o,0.13,False 613,alpha-cyclodextrin,dodecylammonium,7.0,298.0,-11.93,-11.8,0.0,"satake, i.; ikenoue, t.; takeshita, t.; hayakawa, k.; maeda, t. bull. chem. soc. jpn. 1985, 58, 2746.",cccccccccccc[nh3+],0.13,False 614,gamma-cyclodextrin,cis-ocimene,7.0,298.0,-12.75,-12.62,0.0,"kfoury m, balan r, landy d, nistor d, fourmentin s (2015a)investigation of the complexation of essential oil componentswith cyclodextrins. supramol chem 27(9):1–10. https://doi.org/10.1080/10610278.2015.1051977",c=c/c(c)=c\cc=c(c)c,0.13,True 615,beta-cyclodextrin,c=ccc1=cc=cc=c1n,7.0,295.0,-10.34,-10.21,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",c=ccc1=cc=cc=c1n,0.13,False 616,gamma-cyclodextrin,trans-anethole,7.0,298.0,-12.54,-12.41,0.0,"ciobanu a, landy d, fourmentin s (2013) complexation efficiencyof cyclodextrins for volatile flavor compounds. food res int53(1):110–114. https ://doi.org/10.1016/j.foodr es.2013.03.048",c/c=c/c1=cc=c(oc)c=c1,0.13,False 617,beta-cyclodextrin,ncc(=o)n[c@@h](cc1=cc=cc=c1)c(=o)o,7.4,296.0,-7.49,-7.37,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",ncc(=o)n[c@@h](cc1=cc=cc=c1)c(=o)o,0.12,True 618,alpha-cyclodextrin,2-naphthoyltrifluoroacetone,7.0,298.0,-6.22,-6.1,0.0,"himanen, j.-p.; korpela, t. j. inclusion phenom. 1986, 4, 177.",o=c(cc(=o)c(f)(f)f)c1=cc=c2c=cc=cc2=c1,0.12,False 619,beta-cyclodextrin,o=c1c2=cc=cc=c2c2=cc=cc=c12,7.0,298.0,-14.59,-14.47,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",o=c1c2=cc=cc=c2c2=cc=cc=c12,0.12,False 620,alpha-cyclodextrin,4-methoxyphenol,4.0,298.0,-9.67,-9.79,0.7," hirayama, f.; kurihara, m.; uekama, k. int. j. pharm. 1987, 35, 193-199.",coc1=cc=c(o)c=c1,0.12,False 621,alpha-cyclodextrin,o=c(o)ccc(=o)o,7.0,295.0,-18.83,-18.95,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",o=c(o)ccc(=o)o,0.12,False 622,gamma-cyclodextrin,pulegone,7.0,298.0,-11.52,-11.4,0.0,"ciobanu a, landy d, fourmentin s (2013) complexation efficiencyof cyclodextrins for volatile flavor compounds. food res int53(1):110–114. https ://doi.org/10.1016/j.foodr es.2013.03.048",cc(c)=c1cc[c@@h](c)cc1=o,0.12,False 623,alpha-cyclodextrin,anisole,7.0,298.0,-17.99,-18.1,0.0," connors, k. a. population characteristics of cyclodextrin complexstabilities in aqueous solution. j. pharm. sci. 1995, 84, 843-848.",coc1=cc=cc=c1,0.11,False 624,alpha-cyclodextrin,putrescine,7.0,295.0,-17.29,-17.4,0.3642696665162184,"andrew w. lantz, michael a. rodriguez, sean m. wetterer, daniel w. armstrong, estimation of association constants between oral malodor components and various native and derivatized cyclodextrins, analytica chimica acta, volume 557, issues 1–2, 2006, pages 184-190, issn 0003-2670, https://doi.org/10.1016/j.aca.2005.10.005.",nccccn,0.11,False 625,hexakis[6-o-(2-hydroxypropyl)]-alpha-cyclodextrin,ccccccc,7.0,298.0,-4.41,-4.3,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",ccccccc,0.11,False 626,"2,6-di-o-methyl-beta-cyclodextrin",oc1=cc2=cc=cc=c2c=c1o,7.0,298.0,-11.34,-11.23,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",oc1=cc2=cc=cc=c2c=c1o,0.11,False 627,alpha-cyclodextrin,ncc(=o)n[c@@h](cc1=cc=cc=c1)c(=o)o,7.4,296.0,-15.59,-15.7,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",ncc(=o)n[c@@h](cc1=cc=cc=c1)c(=o)o,0.11,True 628,alpha-cyclodextrin,ncc(=o)n[c@@h](cc1=cc=c(o)c=c1)c(=o)o,7.4,296.0,-12.44,-12.55,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",ncc(=o)n[c@@h](cc1=cc=c(o)c=c1)c(=o)o,0.11,False 629,beta-cyclodextrin,d-ribose,7.0,298.0,-11.69,-11.8,0.0,"aoyama, y.; nagai, y.; otsuki, j.; kobayashi, k.; toi, h. angew, chem. int. ed. 1992, 31, 745",oc1oc[c@@h](o)[c@@h](o)[c@h]1o,0.11,True 630,alpha-cyclodextrin,benzoyltrifluoroacetone,7.0,298.0,-9.8,-9.9,0.0,"himanen, j.-p.; korpela, t. j. inclusion phenom. 1986, 4, 177.",o=c(cc(=o)c(f)(f)f)c1=cc=cc=c1,0.1,False 631,beta-cyclodextrin,diphenylamine,7.0,295.0,-5.34,-5.24,0.1356998849110819,"andrew w. lantz, michael a. rodriguez, sean m. wetterer, daniel w. armstrong, estimation of association constants between oral malodor components and various native and derivatized cyclodextrins, analytica chimica acta, volume 557, issues 1–2, 2006, pages 184-190, issn 0003-2670, https://doi.org/10.1016/j.aca.2005.10.005.",c1=cc=c(nc2=cc=cc=c2)c=c1,0.1,False 632,alpha-cyclodextrin,methyl 4-hydroxybenzoate,7.0,298.0,-20.9,-21.0,0.0,"lach, j.l.; cohen, j. j. pharm. sci. 1963, 52, 137.",coc(=o)c1=cc=c(o)c=c1,0.1,False 633,gamma-cyclodextrin,carvacrol,7.0,298.0,-8.69,-8.59,0.0,"kfoury m, landy d, ruellan s, auezova l, greige-gerges h, four-mentin s (2016d) determination of formation constants andstructural characterization of cyclodextrin inclusion complexeswith two phenolic isomers: carvacrol and thymol. beilstein j org chem 12(12):29–42. https://doi.org/10.3762/bjoc.12.5",cc1=cc=c(c(c)c)c=c1o,0.1,False 634,alpha-cyclodextrin,3-chlorocinnamic acid,7.0,298.0,-7.4,-7.3,0.0,"uekama, k.; otagiri, m.; kanie, y.; tanaka, s.; ikeda, k. chem. pharm. bull. 1975, 23, 1421",o=c(o)/c=c/c1=cc=cc(cl)=c1,0.1,False 635,beta-cyclodextrin,cccccc(=o)oc1=cc=c(c(=o)o)c=c1[n+](=o)[o-],7.0,298.0,-16.62,-16.53,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",cccccc(=o)oc1=cc=c(c(=o)o)c=c1[n+](=o)[o-],0.09,False 636,beta-cyclodextrin,cccccccccc[n+]1=cc=c(c2=cc=[n+](c)c=c2)c=c1,7.0,298.0,-12.97,-12.88,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",cccccccccc[n+]1=cc=c(c2=cc=[n+](c)c=c2)c=c1,0.09,False 637,alpha-cyclodextrin,2-octanol,7.0,298.0,-8.45,-8.54,0.0," matsui, y.; nishioka, t.; fujita, t. quantitative structure-reactivityanalysis of the inclusion mechanism by cyclodextrins. topics curr. chem. 1985, 128, 61-89.",ccccccc(c)o,0.09,False 638,alpha-cyclodextrin,amobarbital,7.0,298.0,-8.51,-8.6,0.0,"uekama, k.; hirayama, f.; nasu, s.; matsuo, n.; irie, t. chem. pharm. bull. 1978, 26, 3477",ccc1(ccc(c)c)c(=o)nc(=o)n=c1[o-],0.09,False 639,alpha-cyclodextrin,3-nitroaniline,7.0,298.0,-14.59,-14.5,0.0," harata, k. bioorg. chem. 1981, 10, 255-265.",nc1=cc=cc([n+](=o)[o-])=c1,0.09,False 640,trimethyl-beta-cyclodextrin,c[c@h](n)c(=o)n[c@@h](cc1=cc=c(o)c=c1)c(=o)o,7.0,298.0,-12.07,-11.98,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",c[c@h](n)c(=o)n[c@@h](cc1=cc=c(o)c=c1)c(=o)o,0.09,True 641,"2,6-di-o-methyl-beta-cyclodextrin",occc1=cc=c(o)c=c1,7.0,298.0,-7.56,-7.47,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",occc1=cc=c(o)c=c1,0.09,False 642,alpha-cyclodextrin,4-methoxybenzoic acid,7.0,298.0,-14.69,-14.6,0.0,"pendergast, d.d.; connors, k.a. bioorg. chem. 1985, 13, 150.",coc1=cc=c(c(=o)o)c=c1,0.09,False 643,beta-cyclodextrin,n[c@h](cc1=cc=cc=c1)c(=o)n[c@h](cc1=cc=cc=c1)c(=o)o,7.0,298.0,-10.36,-10.27,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",n[c@h](cc1=cc=cc=c1)c(=o)n[c@h](cc1=cc=cc=c1)c(=o)o,0.09,True 644,alpha-cyclodextrin,"1,4-diacetylbenzene",7.0,298.0,-10.05,-10.13,0.0,"connors, k.a.; pendergast, d.d. j. am. chem. soc. 1984, 106, 7607.",cc(=o)c1=cc=c(c(c)=o)c=c1,0.08,False 645,beta-cyclodextrin,ccn(cc)c1=cocc2=c1c=c1c=nc3=cc=cc=c3c1=c2n,7.0,298.0,-13.0,-12.92,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",ccn(cc)c1=cocc2=c1c=c1c=nc3=cc=cc=c3c1=c2n,0.08,False 646,gamma-cyclodextrin,bdbm36217,6.9,298.0,-18.77,-18.69,0.0,j org chem 68: 5228-35 (2003),cc(=o)n[c@@h](cc1=cc=c(o)c=c1)c(=o)n[c@@h](cc1=cc=cc=c1)c(=o)o,0.08,True 647,beta-cyclodextrin,cn(c)ccc=c1c2=cc=cc=c2coc2=cc=cc=c12,6.0,298.0,-6.24,-6.16,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",cn(c)ccc=c1c2=cc=cc=c2coc2=cc=cc=c12,0.08,False 648,beta-cyclodextrin,tropicamide,7.0,298.0,-9.41,-9.34,0.0," el gezawi, s.; omar, n.; el rabbat, n.; ueda, h.; perrin, j. h. j. pharm. biomed. anal. 1988, 6, 399-406.",ccn(cc1=cc=nc=c1)c(=o)c(co)c1=cc=cc=c1,0.07,False 649,beta-cyclodextrin,"1,5-dimethylnaphthalene",7.0,298.0,-20.17,-20.24,0.0,"fujiki, m.; deguchi, t.; sanemasa, i. bull. chem. soc. jpn. 1988, 61, 1163.",cc1=cc=cc2=c(c)c=cc=c12,0.07,False 650,"2,6-di-o-methyl-beta-cyclodextrin",cc1=cc=cc(c)=c1nc(=o)c1ccccn1c,7.0,298.0,-6.47,-6.4,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",cc1=cc=cc(c)=c1nc(=o)c1ccccn1c,0.07,False 651,beta-cyclodextrin,bdbm36089,6.9,298.0,-10.47,-10.4,0.0,j am chem soc 122: 4418-35 (2000),co[c@@h](c(=o)[o-])c1=cc=cc=c1,0.07,True 652,carboxymethyl-beta-cyclodextrin,cc(o)c(=o)o,7.0,295.0,-16.72,-16.65,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",cc(o)c(=o)o,0.07,False 653,carboxymethyl-beta-cyclodextrin,indole,8.5,295.0,-11.26,-11.33,0.0414666081098591,"andrew w. lantz, michael a. rodriguez, sean m. wetterer, daniel w. armstrong, estimation of association constants between oral malodor components and various native and derivatized cyclodextrins, analytica chimica acta, volume 557, issues 1–2, 2006, pages 184-190, issn 0003-2670, https://doi.org/10.1016/j.aca.2005.10.005.",c1=cc=c2nc=cc2=c1,0.07,False 654,alpha-cyclodextrin,bdbm36139,6.9,298.0,-17.74,-17.81,0.0,biophys j 71: 2144-54 (1996),ccccc[nh3+],0.07,False 655,beta-cyclodextrin,2-naphthol,7.0,298.0,-11.23,-11.3,0.0,"pitchumani, k.; vellayappan, m. j. inclusion phenom. 1993, 14, 157.",[o-]c1=cc=c2c=cc=cc2=c1,0.07,False 656,alpha-cyclodextrin,cccccco,5.5,298.0,-14.22,-14.15,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",cccccco,0.07,False 657,alpha-cyclodextrin,n[c@@h](cc1=cc=cc=c1)c(=o)o,7.4,296.0,-19.11,-19.18,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",n[c@@h](cc1=cc=cc=c1)c(=o)o,0.07,False 658,methyl beta-cyclodextrin,thymol,7.0,298.0,-5.58,-5.52,0.0,"kfoury m, landy d, ruellan s, auezova l, greige-gerges h, four-mentin s (2016d) determination of formation constants andstructural characterization of cyclodextrin inclusion complexeswith two phenolic isomers: carvacrol and thymol. beilstein j org chem 12(12):29–42. https://doi.org/10.3762/bjoc.12.5",cc1=cc=c(c(c)c)c(o)=c1,0.06,False 659,alpha-cyclodextrin,adiphenine,7.0,298.0,-7.55,-7.61,0.0,"tong, w.-q.; lach, j.l.; chin, t.-f.; guillory, j.k. pharm. res. 1991, 8, 951.",cc[nh+](cc)ccoc(=o)c(c1=cc=cc=c1)c1=cc=cc=c1,0.06,False 660,gamma-cyclodextrin,2-chloro-4-[(4-hydroxyphenyl)azo]benzoate,7.0,298.0,-15.17,-15.11,0.0," danil de namor, a. f.; traboulssi, r.; lewis, d. f. v. j. am. chem. soc. 1990, 112, 8442-8447.",o=c(o)c1=cc=c(n=nc2=cc=c([o-])c=c2)c=c1cl,0.06,False 661,beta-cyclodextrin,pyridine,7.0,295.0,-8.32,-8.26,0.0807975513303222,"andrew w. lantz, michael a. rodriguez, sean m. wetterer, daniel w. armstrong, estimation of association constants between oral malodor components and various native and derivatized cyclodextrins, analytica chimica acta, volume 557, issues 1–2, 2006, pages 184-190, issn 0003-2670, https://doi.org/10.1016/j.aca.2005.10.005.",c1=cc=nc=c1,0.06,False 662,beta-cyclodextrin,3-(4-methylbenzoyl)benzoic acid,7.0,298.0,-14.74,-14.8,0.0,"matsuura, n.; takanaka, s.; tokura, n. j. chem. soc., perkin trans. 2 1977, 1419.",cc1=cc=c(c(=o)c2=cc=cc(c(=o)o)=c2)c=c1,0.06,False 663,carboxymethyl-beta-cyclodextrin,phenol,4.5,295.0,-18.97,-19.03,0.2155769513109522,"andrew w. lantz, michael a. rodriguez, sean m. wetterer, daniel w. armstrong, estimation of association constants between oral malodor components and various native and derivatized cyclodextrins, analytica chimica acta, volume 557, issues 1–2, 2006, pages 184-190, issn 0003-2670, https://doi.org/10.1016/j.aca.2005.10.005.",oc1=cc=cc=c1,0.06,False 664,beta-cyclodextrin,4-methylbenzophenone,7.0,298.0,-15.05,-15.1,0.0,"matsuura, n.; takanaka, s.; tokura, n. j. chem. soc., perkin trans. 2 1977, 1419.",cc1=cc=c(c(=o)c2=cc=cc=c2)c=c1,0.05,False 665,gamma-cyclodextrin,menadione,7.0,298.0,-9.88,-9.93,0.0,"lengyel, m.t.; szejtli, j. j. inclusion phenom. 1985, 3, 1.",cc1=cc(=o)c2=cc=cc=c2c1=o,0.05,False 666,beta-cyclodextrin,o=c(o)[c@@h](o)c1=cc=cc=c1,6.9,298.0,-6.4,-6.35,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",o=c(o)[c@@h](o)c1=cc=cc=c1,0.05,True 667,beta-cyclodextrin,bdbm50067723,6.9,298.0,-8.05,-8.0,0.0,biophys j 71: 2144-54 (1996),[nh3+]ccc1=cc=c(o)c=c1,0.05,False 668,beta-cyclodextrin,ccccccccccoc(=o)c(cc(=o)o)s(=o)(=o)o,7.0,298.0,-8.2,-8.24,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",ccccccccccoc(=o)c(cc(=o)o)s(=o)(=o)o,0.04,False 669,beta-cyclodextrin,bdbm36176,6.9,298.0,-5.44,-5.4,0.0,j am chem soc 124: 12361-71 (2002),oc1cccc1,0.04,False 670,beta-cyclodextrin,nc1=nc=nc2=c1n=cn2[c@@h]1o[c@h](op(=o)(o)o)[c@@h](o)[c@h]1o,7.0,298.0,-12.57,-12.53,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",nc1=nc=nc2=c1n=cn2[c@@h]1o[c@h](op(=o)(o)o)[c@@h](o)[c@h]1o,0.04,False 671,beta-cyclodextrin,cccccc[c@@h](c)oc(=o)oc1=cc=c([n+](=o)[o-])c=c1,7.0,298.0,-12.11,-12.15,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",cccccc[c@@h](c)oc(=o)oc1=cc=c([n+](=o)[o-])c=c1,0.04,True 672,beta-cyclodextrin,bdbm36135,6.9,298.0,-10.96,-11.0,0.0,j am chem soc 124: 813-26 (2002),cc1=cc=c(c(=o)[o-])c=c1,0.04,False 673,sulfobutylether-beta-cd,ccoc(=o)c1=cc=c(o)c=c1,7.0,298.0,-6.7,-6.74,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",ccoc(=o)c1=cc=c(o)c=c1,0.04,False 674,sulfobutylether-beta-cd,c1=cc=c(c2=cc=cc=c2)c=c1,7.0,298.0,-12.31,-12.28,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",c1=cc=c(c2=cc=cc=c2)c=c1,0.03,False 675,beta-cyclodextrin,phloridzin,7.0,298.0,-7.14,-7.17,0.0,"ishizuka, y.; nagawa, y.; nakanishi, h.; kuboyama, a. j. inclusion phenom. 1990, 9, 219.",o=c(ccc1=cc=c(o)c=c1)c1=c(o)c=c(o)c=c1o[c@@h]1o[c@h](co)[c@@h](o)[c@h](o)[c@h]1o,0.03,True 676,beta-cyclodextrin,3-methylbenzophenone,7.0,298.0,-16.37,-16.4,0.0,"matsuura, n.; takanaka, s.; tokura, n. j. chem. soc., perkin trans. 2 1977, 1419.",cc1=cc=cc(c(=o)c2=cc=cc=c2)=c1,0.03,False 677,beta-cyclodextrin,taurocholate,7.0,298.0,-6.73,-6.7,0.0,"tan, x.; lindenbaum, s. int. j. pharm. 1991, 74, 127.",c[c@h](ccc(=o)nccs(=o)(=o)[o-])[c@h]1cc[c@h]2[c@h]3[c@h](c[c@h](o)[c@@]21c)[c@@]1(c)cc[c@@h](o)c[c@h]1c[c@h]3o,0.03,False 678,alpha-cyclodextrin,aspirin,7.0,298.0,-18.57,-18.6,0.0,"lach, j.l.; cohen, j. j. pharm. sci. 1963, 52, 137.",cc(=o)oc1=cc=cc=c1c(=o)o,0.03,False 679,alpha-cyclodextrin,o=s(=o)(o)c1=cc=cc=c1,7.0,298.0,-15.42,-15.45,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",o=s(=o)(o)c1=cc=cc=c1,0.03,False 680,alpha-cyclodextrin,vanillin,7.0,298.0,-9.28,-9.25,0.0,"lach, j.l.; cohen, j. j. pharm. sci. 1963, 52, 137.",coc1=cc(c=o)=cc=c1o,0.03,False 681,alpha-cyclodextrin,carbon tetrachloride,7.0,298.0,-13.88,-13.9,0.0," connors, k. a. population characteristics of cyclodextrin complexstabilities in aqueous solution. j. pharm. sci. 1995, 84, 843-848.",clc(cl)(cl)cl,0.02,False 682,alpha-cyclodextrin,ccc1=cc=c(o)c=c1,7.0,298.0,-19.31,-19.29,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",ccc1=cc=c(o)c=c1,0.02,False 683,beta-cyclodextrin,bdbm36041,6.9,298.0,-11.81,-11.8,0.0,j am chem soc 122: 4418-35 (2000),c1=cc=c(coc[c@h]2co2)c=c1,0.01,True 684,beta-cyclodextrin,cccn(c(c)(c)c1=cc=cc=c1)c(c)(c)c1=cc=cc=c1,7.0,298.0,-7.0,-6.99,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",cccn(c(c)(c)c1=cc=cc=c1)c(c)(c)c1=cc=cc=c1,0.01,False 685,alpha-cyclodextrin,4-n-amylphenol,7.0,298.0,-14.25,-14.24,0.0," matsui, y.; nishioka, t.; fujita, t. quantitative structure-reactivityanalysis of the inclusion mechanism by cyclodextrins. topics curr. chem. 1985, 128, 61-89.",cccccc1=cc=c(o)c=c1,0.01,False 686,beta-cyclodextrin,cc(c)(co)[n+](o)=cccc1=cc=cc=c1,7.0,298.0,-14.5,-14.49,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",cc(c)(co)[n+](o)=cccc1=cc=cc=c1,0.01,False 687,alpha-cyclodextrin,cc(o)c(=o)o,7.0,295.0,-10.14,-10.15,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",cc(o)c(=o)o,0.01,False 688,beta-cyclodextrin,bdbm36194,6.9,298.0,-10.59,-10.6,0.0,j phys chem b 101: 87-100 (1997),oc1ccccccc1,0.01,False 689,beta-cyclodextrin,bdbm36046,6.9,298.0,-10.4,-10.4,0.0,j am chem soc 122: 4418-35 (2000),oc[c@h](o)[c@h](co)occ1=cc=cc=c1,0.0,True 690,alpha-cyclodextrin,bromobenzene,7.0,298.0,-13.33,-13.33,0.0,"takuma, t.; deguchi, t.; sanemasa, i. bull. chem. soc. jpn. 1990, 63, 1246.",brc1=cc=cc=c1,0.0,False 691,beta-cyclodextrin,cn1c(c(=o)nc2=cc=cc=n2)=c(o)c2=cc=cc=c2s1(=o)=o,6.0,298.0,-12.76,-12.76,,"mizera, m.; muratov, e.n.; alves, v.m.; tropsha, a.; cielecka-piontek, j. computer-aided discovery of new solubility-enhancing drug delivery system. biomolecules 2020, 10, 913. https://doi.org/10.3390/biom10060913",cn1c(c(=o)nc2=cc=cc=n2)=c(o)c2=cc=cc=c2s1(=o)=o,0.0,False