,Host,Guest,pH,T,Prediction,Real,Error,Reference,IsomericSMILES,Difference,Stereoisomer found on training
0,"acetyl-beta-cyclodextrin, monoacetyl-beta-cyclodextrin",cccccccccc,7.0,298.0,-13.22,-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,11.19,False
1,beta-cyclodextrin,c[c@@h](nc(=o)oc(c)(c)c)c(=o)o,7.0,298.0,-16.38,-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,10.68,True
2,gamma-cyclodextrin,n[c@@h](cc1=cnc2=cc=cc=c12)c(=o)o,7.0,298.0,-17.29,-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,10.66,False
3,gamma-cyclodextrin,"1,4-difluorobenzene",7.0,298.0,-11.96,-22.47,0.0,"takuma, t.; deguchi, t.; sanemasa, i. bull. chem. soc. jpn. 1991, 64, 480.",fc1=cc=c(f)c=c1,10.51,False
4,beta-cyclodextrin,1-pentanol,7.0,298.0,-15.96,-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,10.26,False
5,alpha-cyclodextrin,4-propylphenol,7.0,298.0,-11.98,-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=c1,8.92,False
6,beta-cyclodextrin,2-methylbenzophenone,7.0,298.0,-14.65,-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=c1,8.22,False
7,beta-cyclodextrin,medazepam,7.0,298.0,-11.34,-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=c21,7.84,False
8,sulfobutylether-beta-cd,c1=cc=c2oc3=cc=cc=c3nc2=c1,7.0,298.0,-12.84,-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=c1,7.83,False
9,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,-14.75,-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]12,7.59,False
10,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,-14.56,-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,7.39,True
11,alpha-cyclodextrin,geraniol,7.0,298.0,-16.55,-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,7.15,False
12,alpha-cyclodextrin,carvacrol,7.0,298.0,-10.45,-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,7.15,False
13,hp-beta-cd,o=c(o)c1=cc(c2=cc=c(f)c=c2f)=cc=c1o,7.4,297.0,-15.62,-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,6.88,False
14,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,-12.89,-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]12,6.84,False
15,gamma-cyclodextrin,o=c(o)c1=cc2=cc=cc=c2c=c1o,5.5,298.0,-17.95,-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,6.8,False
16,alpha-cyclodextrin,lactic acid,7.0,295.0,-17.83,-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,6.63,False
17,beta-cyclodextrin,bdbm50043820,6.9,298.0,-20.02,-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,6.38,True
18,gamma-cyclodextrin,o=c(o)c1=cc=c[ch]1,7.0,298.0,-14.41,-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]1,6.35,False
19,carboxymethyl-beta-cyclodextrin,c1=cc=nc=c1,7.0,295.0,-12.28,-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=c1,6.34,False
20,beta-cyclodextrin,cc1cc2c3ccc4=cc(=o)c=cc4(c)c3(f)c(o)cc2(c)c1(o)c(=o)co,7.0,298.0,-11.9,-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,6.31,True
21,beta-cyclodextrin,c=cc1cn2ccc1cc2c(o)c1=cc=nc2=cc=c(oc)c=c12,7.0,298.0,-11.88,-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=c12,6.3,True
22,sulfobutylether-beta-cd,cc1=cc(=o)c2=cc=cc=c2c1=o,7.0,298.0,-12.29,-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,6.3,False
23,gamma-cyclodextrin,nitrazepam,7.0,298.0,-16.62,-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=c2n1,6.2,False
24,gamma-cyclodextrin,bdbm36222,6.9,298.0,-17.27,-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,6.19,True
25,"acetyl-beta-cyclodextrin, monoacetyl-beta-cyclodextrin",cccccccc,7.0,298.0,-13.99,-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,6.19,False
26,alpha-cyclodextrin,o=c(o)c1=cc=c(c(=o)c2=cc=cc=c2)c=c1,7.0,298.0,-7.41,-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=c1,6.15,False
27,alpha-cyclodextrin,4-cyanophenolate,10.0,298.0,-11.26,-17.2,0.0," eftink, m. r.; harrison, j. c. bioorg. chem. 1981, 10, 388-398.",n#cc1=cc=c([o-])c=c1,5.94,False
28,alpha-cyclodextrin,dichloromethane,7.0,298.0,-8.3,-2.37,0.0,"nishimura, m.; deguchi, t.; sanemasa, i. bull. chem. soc. jpn. 1989, 62, 3718.",clccl,5.93,False
29,alpha-cyclodextrin,bdbm36014,6.9,297.9,-11.26,-17.15,0.0,j am chem soc 117: 8830-40 (1995),c[nh2+][c@@h](c)[c@h](o)c1=cc=cc=c1,5.89,True
30,beta-cyclodextrin,carbazole,7.0,298.0,-24.83,-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=c12,5.8,False
31,alpha-cyclodextrin,co[c@@h](c(=o)oc1=cc=c([n+](=o)[o-])c=c1)c1=cc=cc=c1,7.0,298.0,-10.0,-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=c1,5.6,True
32,beta-cyclodextrin,n-octane,7.0,298.0,-21.58,-27.04,0.0,"sanemasa, i.; osajima, t.; deguchi, t. bull. chem. soc. jap. 1990, 63, 2814.",cccccccc,5.46,False
33,alpha-cyclodextrin,3-chlorophenyl acetate,7.0,298.0,-11.38,-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)=c1,5.42,False
34,beta-cyclodextrin,beta-caryophyllene,7.0,298.0,-11.14,-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,5.39,False
35,hp-beta-cd,c=ccc1=cc=c(o)c(oc)=c1,5.8,298.0,-16.56,-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)=c1,5.38,False
36,beta-cyclodextrin,o=s(=o)(o)c1=cc=c2c=cc(s(=o)(=o)o)=cc2=c1,7.2,298.0,-17.61,-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=c1,5.21,False
37,beta-cyclodextrin,3-methoxyphenylacetate,6.9,298.0,-20.49,-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-])=c1,5.2,False
38,beta-cyclodextrin,1-naphthalenecarboxylic acid,1.5,298.0,-6.78,-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=c12,5.19,False
39,beta-cyclodextrin,2-methylnaphthalene,7.0,298.0,-15.47,-20.65,0.0,"fujiki, m.; deguchi, t.; sanemasa, i. bull. chem. soc. jpn. 1988, 61, 1163.",cc1=cc=c2c=cc=cc2=c1,5.18,False
40,sulfobutylether-beta-cd,o=c1cn(n=cc2=cc=c([n+](=o)[o-])o2)c(=o)n1,7.0,298.0,-15.9,-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)n1,5.15,False
41,hp-beta-cd,cc(c(=o)o)c1=cc=cc(c(=o)c2=cc=cc=c2)=c1,7.0,300.0,-16.93,-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)=c1,5.13,False
42,beta-cyclodextrin,imipramine,7.0,298.0,-24.92,-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=c21,5.08,False
43,methyl beta-cyclodextrin,ccc1=cc=c([c@h](oo)n([o])c(c)(c)co)c=c1,7.0,298.0,-15.72,-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=c1,5.08,False
44,beta-cyclodextrin,cc(c)(c1=cc=c(o)c=c1)c1=cc=c(o)c=c1,6.0,298.0,-12.45,-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=c1,5.07,False
45,beta-cyclodextrin,mefenamic acid,7.0,298.0,-15.6,-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,5.04,False
46,beta-cyclodextrin,2-chlorocinnamic acid,7.0,298.0,-6.45,-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-],4.99,False
47,beta-cyclodextrin,csc1=cc=c2c=cc=cc2=c1,7.0,298.0,-11.88,-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=c1,4.99,False
48,hp-beta-cd,n[c@@h](cc1=cnc2=cc=cc=c12)c(=o)ncc(=o)o,7.4,296.0,-15.22,-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,4.99,False
49,beta-cyclodextrin,doxepin,7.0,298.0,-11.74,-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=c12,4.97,False
50,beta-cyclodextrin,sulfaguanidine,7.0,298.0,-17.93,-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=c1,4.96,False
51,hp-beta-cd,lilial,7.0,298.0,-18.4,-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=c1,4.91,False
52,hp-beta-cd,c/c1=n\c2=cc=cc=c2sc=ccc2=cc=cc=c12,7.0,298.0,-16.5,-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=c12,4.9,False
53,alpha-cyclodextrin,4-cyanobenzoic acid,7.0,298.0,-9.49,-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=c1,4.85,False
54,gamma-cyclodextrin,clonazepam,7.0,298.0,-16.22,-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=c2n1,4.81,False
55,beta-cyclodextrin,tetradecanol,7.0,295.0,-18.31,-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,4.67,False
56,beta-cyclodextrin,cc(=o)n[c@h](cc1=cc=cc=c1)c(=o)o,7.0,298.0,-15.29,-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,4.62,True
57,alpha-cyclodextrin,benzo[a]pyrene,7.0,298.0,-13.19,-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=c34,4.6,False
58,beta-cyclodextrin,sorbic acid,7.0,298.0,-16.71,-12.13,0.0,"lach, j.l.; cohen, j. j. pharm. sci. 1963, 52, 137.",c/c=c/c=c/c(=o)o,4.58,True
59,beta-cyclodextrin,(4-hydroxyphenethyl)ammonium,5.0,298.0,-18.94,-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=c1,4.57,False
60,hp-beta-cd,cc(c(=o)o)c1=cc=cc(c(=o)c2=cc=cc=c2)=c1,7.0,301.0,-17.54,-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)=c1,4.5,False
61,sulfobutylether-beta-cd,nc1=cc=c(s(=o)(=o)nc2=nc=cc=n2)c=c1,7.0,298.0,-23.17,-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=c1,4.47,False
62,beta-cyclodextrin,cc(=o)cc(c1=cc=cc=c1)c1=c(o)c2=cc=cc=c2oc1=o,7.0,298.0,-12.98,-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,4.47,False
63,alpha-cyclodextrin,coc(=o)[c@h](cc1=cc=cc=c1)nc(=o)[c@@h](n)cc(=o)o,7.4,296.0,-21.57,-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,4.46,False
64,alpha-cyclodextrin,triamcinolone diacetate,7.0,298.0,-20.12,-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,4.43,True
65,beta-cyclodextrin,cc1=cc=c(c(=o)o)c(c)=c1,7.0,298.0,-9.95,-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)=c1,4.4,False
66,beta-cyclodextrin,alpha-pinene,7.0,298.0,-16.26,-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,4.39,False
67,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,-16.18,-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=c1,4.38,False
68,alpha-cyclodextrin,ethyl decanoate,4.3,293.0,-6.62,-11.0,0.0," ito, k.; kikuchi, k.; okazaki, n.; kobayashi, s. agric. biol. chem. 1988, 52, 2763-2769.",cccccccccc(=o)occ,4.38,False
69,hp-beta-cd,cccccccccccccco,7.0,295.0,-15.83,-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,4.35,False
70,gamma-cyclodextrin,ccnc1=nc(cl)=nc(nc(c)c)=n1,7.0,298.0,-12.04,-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)=n1,4.35,False
71,alpha-cyclodextrin,benzoic acid,7.0,303.0,-11.56,-15.9,0.2," siimer, e.; kurvits, m. thermochim. acta 1989, 140, 161-168.",o=c(o)c1=cc=cc=c1,4.34,False
72,beta-cyclodextrin,succinic acid,7.0,295.0,-11.36,-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,4.34,False
73,beta-cyclodextrin,n-octanoic acid,7.0,298.0,-22.17,-26.49,0.0,"gelb, r.i.; schwartz, l.m. j. inclusion phenom. 1989, 7, 465.",cccccccc(=o)[o-],4.32,False
74,beta-cyclodextrin,3-methyl-1-butanol,7.0,298.0,-11.19,-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,4.32,False
75,alpha-cyclodextrin,diazepam,7.0,298.0,-8.59,-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=c21,4.29,False
76,alpha-cyclodextrin,perfluorobutyric acid,7.0,298.0,-12.38,-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,4.28,False
77,alpha-cyclodextrin,cccnc(n)=o,7.0,298.0,-15.93,-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,4.24,False
78,sulfobutylether-beta-cd,coc1=cc(c=o)=cc=c1oc(c)=o,7.0,298.0,-14.88,-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,4.22,False
79,beta-cyclodextrin,3-methoxyphenol,7.0,298.0,-9.66,-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)=c1,4.21,False
80,alpha-cyclodextrin,5-methylresorcinol,7.0,303.0,-12.93,-17.11,0.0," siimer, e.; ko˜bu, m.; kurvits, m. thermochim. acta 1990, 170, 89-95.",cc1=cc(o)=cc(o)=c1,4.18,False
81,beta-cyclodextrin,4-dimethylaminoazobenzene,7.0,298.0,-21.04,-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=c1,4.16,False
82,alpha-cyclodextrin,cc=cc=cc(=o)o,7.0,298.0,-14.21,-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,4.16,True
83,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,-12.78,-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=c12,4.12,False
84,gamma-cyclodextrin,perfluoro-n-octanoic acid,7.0,298.0,-9.25,-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,4.12,False
85,beta-cyclodextrin,triamcinolone diacetate,7.0,298.0,-16.77,-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,4.1,True
86,beta-cyclodextrin,o=c(o)[c@@h]1cccn1c1=cc=c([n+](=o)[o-])c=c1,6.0,298.0,-11.39,-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=c1,4.07,False
87,gamma-cyclodextrin,o=c(o)c12cc3cc(cc(c3)c1)c2,7.22,298.0,-18.3,-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)c2,4.06,False
88,gamma-cyclodextrin,bencyclane,7.0,298.0,-17.1,-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)cccccc1,4.04,False
89,beta-cyclodextrin,5-methylresorcinol,7.0,298.0,-13.56,-17.57,0.0," siimer, e.; ko˜bu, m.; kurvits, m. thermochim. acta 1990, 170, 89-95.",cc1=cc(o)=cc(o)=c1,4.01,False
90,alpha-cyclodextrin,cccc[c@@h](c)o,6.9,298.0,-13.93,-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,4.0,True
91,alpha-cyclodextrin,coc(=o)c1=cc=cc=c1,7.0,298.0,-16.94,-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=c1,3.98,False
92,beta-cyclodextrin,bdbm36121,6.9,298.0,-6.74,-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,3.96,True
93,carboxymethyl-beta-cyclodextrin,c[c@h](n)c(=o)n[c@@h](cc1=cc=cc=c1)c(=o)o,7.0,298.0,-10.29,-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,3.94,False
94,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,-17.04,-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)o1,3.94,True
95,beta-cyclodextrin,2-methoxyethanol,7.0,298.0,-14.8,-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,3.94,False
96,beta-cyclodextrin,ethyl benzoate,7.0,298.0,-11.81,-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=c1,3.91,False
97,beta-cyclodextrin,co[c@@](c(=o)o)(c1=cc=cc=c1)c(f)(f)f,6.9,298.0,-11.84,-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,3.87,True
98,trimethyl-beta-cyclodextrin,cc1=nc=cc2=c1nc1=cc=cc=c12,7.8,295.0,-19.24,-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=c12,3.84,False
99,alpha-cyclodextrin,"(1r,2s)-(-)-ephedrine",6.9,298.0,-10.1,-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=c1,3.8,True
100,beta-cyclodextrin,ccccc(=o)o,7.0,295.0,-11.85,-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,3.76,False
101,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,-17.05,-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=c3ccn21,3.75,False
102,gamma-cyclodextrin,2-naphthoyltrifluoroacetone,7.0,298.0,-16.74,-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=c1,3.64,False
103,alpha-cyclodextrin,4-nitrophenyl octanoate,7.0,298.0,-13.79,-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=c1,3.63,False
104,beta-cyclodextrin,4-biphenylacetic acid,7.0,298.0,-16.54,-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=c1,3.61,False
105,beta-cyclodextrin,thiopental,7.0,298.0,-13.96,-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,3.59,False
106,beta-cyclodextrin,1-propanol,7.0,298.0,-14.94,-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,3.58,False
107,beta-cyclodextrin,o=c(cc1=cc=c2c=cc=cc2=c1)c(f)(f)f,7.0,298.0,-9.21,-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,3.57,False
108,alpha-cyclodextrin,d-phenylalanine,11.0,298.0,-25.25,-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,3.56,True
109,beta-cyclodextrin,n-butyl 4-hydroxybenzoate,7.0,298.0,-14.11,-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=c1,3.55,False
110,beta-cyclodextrin,1-naphthalenesulfonate,7.0,298.0,-18.93,-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=c12,3.54,False
111,beta-cyclodextrin,chlorobenzene,7.0,298.0,-21.47,-24.99,0.0,"takuma, t.; deguchi, t.; sanemasa, i. bull. chem. soc. jpn. 1990, 63, 1246.",clc1=cc=cc=c1,3.52,False
112,alpha-cyclodextrin,trans-2-methylcinnamic acid,1.6,298.0,-11.65,-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,3.51,False
113,beta-cyclodextrin,3-phenylbutanoate,6.9,298.0,-13.35,-16.85,0.04," ross, p. d.; rekharsky, m. v. biophys. j. 1996, 71, 2144-2154.",cc(cc(=o)o)c1=cc=cc=c1,3.5,True
114,carboxymethyl-beta-cyclodextrin,c[c@@h](n)c(=o)n[c@h](cc1=cc=cc=c1)c(=o)o,7.0,298.0,-8.87,-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,3.48,False
115,"2,6-di-o-methyl-beta-cyclodextrin",cc1=cc=c(c=[n+](o)c(c)(c)co)c=c1,7.0,300.0,-10.16,-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=c1,3.47,False
116,beta-cyclodextrin,n-ethylaniline,7.0,298.0,-11.66,-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=c1,3.47,False
117,beta-cyclodextrin,4-methoxycinnamic acid,7.0,298.0,-21.42,-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=c1,3.45,False
118,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,-14.7,-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=c1,3.44,True
119,beta-cyclodextrin,coc(=o)c=cc1=cc=cc=c1,7.0,298.0,-15.65,-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=c1,3.39,False
120,methyl beta-cyclodextrin,trans-anethole,7.0,298.0,-18.32,-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=c1,3.38,False
121,beta-cyclodextrin,hydrocortisone,7.0,298.0,-15.71,-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,3.35,False
122,alpha-cyclodextrin,diphenidol,7.0,298.0,-6.6,-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=c1,3.34,False
123,alpha-cyclodextrin,eugenol,7.0,298.0,-12.08,-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)=c1,3.27,False
124,beta-cyclodextrin,ethinyloestradiol,7.0,298.0,-15.89,-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,3.26,False
125,methyl beta-cyclodextrin,cccccccc,7.0,298.0,-13.66,-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,3.25,False
126,hp-beta-cd,cccccccccccco,7.0,295.0,-16.76,-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,3.25,False
127,beta-cyclodextrin,ccccc1c(=o)n(c2=cc=cc=c2)n(c2=cc=cc=c2)c1=o,7.5,298.0,-10.04,-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,3.24,False
128,beta-cyclodextrin,cccs(=o)c1=cc=c2n=c(nc(=o)oc)nc2=c1,7.0,298.0,-13.01,-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=c1,3.23,False
129,beta-cyclodextrin,"3,5-dimethoxyphenol",7.0,298.0,-14.34,-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)=c1,3.23,False
130,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,-15.49,-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,3.21,False
131,alpha-cyclodextrin,4-methoxycinnamic acid,7.0,298.0,-18.61,-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=c1,3.21,False
132,alpha-cyclodextrin,3-nitrobenzyl alcohol,7.0,298.0,-21.6,-24.8,0.0,"hall, e.s.; ache, h.j. j. phys. chem. 1979, 83, 1805.",o=[n+]([o-])c1=cc=cc(co)=c1,3.2,False
133,alpha-cyclodextrin,4-methoxyphenol,7.0,298.0,-9.89,-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=c1,3.19,False
134,alpha-cyclodextrin,1-aminoadamantane,7.0,298.0,-7.84,-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)c2,3.16,False
135,beta-cyclodextrin,1-propanol,6.9,298.0,-13.71,-10.56,1.2," rekharsky, m. v.; schwarz, f. p.; tewari, y. b.; goldberg, r. n. j. phys. chem. 1994, 98, 10282-10288.",ccco,3.15,False
136,beta-cyclodextrin,2-butanol,7.0,298.0,-14.45,-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,3.1,False
137,beta-cyclodextrin,naphthacene,7.0,298.0,-17.72,-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=c1,3.08,False
138,alpha-cyclodextrin,4-methoxybenzoic acid,7.0,298.0,-11.52,-14.6,0.0,"pendergast, d.d.; connors, k.a. bioorg. chem. 1985, 13, 150.",coc1=cc=c(c(=o)o)c=c1,3.08,False
139,sulfobutylether-beta-cd,oc1=cc(br)=cc(br)=c1,7.0,298.0,-12.26,-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)=c1,3.06,False
140,beta-cyclodextrin,o=cc=cc=cc=cc1=cc=cc1,7.0,298.0,-9.37,-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=cc1,3.05,False
141,hp-beta-cd,cs(=o)(=o)nc1=cc=c([n+](=o)[o-])c=c1oc1=cc=cc=c1,7.0,301.0,-12.13,-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=c1,3.05,False
142,alpha-cyclodextrin,2-nitrophenol,7.0,298.0,-22.38,-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,3.05,False
143,beta-cyclodextrin,o=c(o)cnc(=o)occ1=cc=cc=c1,6.9,298.0,-16.14,-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=c1,3.01,False
144,gamma-cyclodextrin,bdbm36235,6.9,298.0,-14.21,-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,2.98,True
145,beta-cyclodextrin,c1=cc=c2nc=cc2=c1,7.0,295.0,-10.68,-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=c1,2.97,False
146,beta-cyclodextrin sulfate,cccccccccccco,7.0,295.0,-13.48,-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,2.95,False
147,gamma-cyclodextrin,meclizine,7.0,298.0,-10.14,-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)=c1,2.93,False
148,gamma-cyclodextrin,succinic acid,7.0,295.0,-17.5,-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,2.91,False
149,alpha-cyclodextrin,prostaglandin f2,7.0,298.0,-6.6,-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,2.9,False
150,alpha-cyclodextrin,1-adamantanecarboxylic acid,7.0,298.0,-10.68,-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)c2,2.89,False
151,beta-cyclodextrin,benzoic acid,7.0,323.0,-10.03,-7.15,0.2," siimer, e.; kurvits, m.; ko¨stner, a. thermochim. acta 1987, 116, 249-256.",o=c(o)c1=cc=cc=c1,2.88,False
152,alpha-cyclodextrin,ethyl 4-aminobenzoate,7.0,298.0,-9.76,-6.9,0.0,"lach, j.l.; cohen, j. j. pharm. sci. 1963, 52, 137.",ccoc(=o)c1=cc=c(n)c=c1,2.86,False
153,beta-cyclodextrin,cn(c)cccn1c2=cc=cc=c2ccc2=cc=cc=c21,7.0,298.0,-10.63,-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=c21,2.86,False
154,alpha-cyclodextrin,phenol,4.0,298.0,-14.45,-17.3,0.4," hirayama, f.; kurihara, m.; uekama, k. int. j. pharm. 1987, 35, 193-199.",oc1=cc=cc=c1,2.85,False
155,alpha-cyclodextrin,ccc1=cc=c(o)c=c1,7.0,298.0,-16.46,-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=c1,2.83,False
156,alpha-cyclodextrin,o=c(o)c1=cc=c(n=nc2=cc=c(c(=o)o)c=c2)c=c1,7.0,298.0,-11.35,-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=c1,2.81,False
157,beta-cyclodextrin,cyclooctane,7.0,298.0,-9.91,-7.11,0.0,"osajima, t.; deguchi, t.; sanemasa, i. bull. chem. soc. jpn. 1991, 64, 2705.",c1ccccccc1,2.8,False
158,alpha-cyclodextrin,4-chlorocinnamic acid,7.0,298.0,-7.59,-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=c1,2.8,False
159,hp-beta-cd,camphene,7.0,298.0,-15.39,-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,2.8,False
160,beta-cyclodextrin,4-benzoylbenzoic acid,7.0,298.0,-10.55,-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=c1,2.78,False
161,beta-cyclodextrin,3-methylacetanilide,7.0,298.0,-14.39,-11.62,0.0,"jones, s.p.; parr, g.d. int. j. pharm. 1987, 36, 223.",cc(=o)nc1=cc=cc(c)=c1,2.77,False
162,alpha-cyclodextrin,resorcinol,7.0,298.0,-13.84,-16.6,0.0," siimer, e.; ko˜bu, m.; kurvits, m. thermochim. acta 1990, 170, 89-95.",oc1=cc=cc(o)=c1,2.76,False
163,sulfobutylether-beta-cd,nc1=cc=c(s(=o)(=o)c2=cc=c(n)c=c2)c=c1,7.0,298.0,-15.95,-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=c1,2.75,False
164,beta-cyclodextrin,o=c(c1=nncc1c1=cc=c(o)c=c1)c1=cc=nc=c1,7.0,298.0,-10.8,-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=c1,2.73,False
165,beta-cyclodextrin,cc(ccc(=o)ncc(=o)o)c1ccc2c3c(o)cc4cc(o)ccc4(c)c3cc(o)c12c,7.4,298.0,-16.1,-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,2.71,False
166,alpha-cyclodextrin,2-methylcyclohexanone,6.9,298.0,-10.8,-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,2.7,False
167,beta-cyclodextrin,4-n-propylphenol,7.0,298.0,-9.74,-7.05,0.0,"kano, k.; tamiya, y.; hashimoto, s. j. inclusion phenom. 1992, 13, 287.",cccc1=cc=c(o)c=c1,2.69,False
168,beta-cyclodextrin,4-ethoxyphenyl acetate,7.0,298.0,-11.35,-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=c1,2.69,False
169,beta-cyclodextrin,dansyl-l-phenylalanine,7.0,298.0,-12.0,-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=c12,2.64,False
170,hp-beta-cd,cc(c)[c@@h]1cc[c@@h](c)c[c@h]1o,7.0,298.0,-11.0,-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,2.6,False
171,gamma-cyclodextrin,chlordiazepoxide,7.0,298.0,-11.25,-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=n1,2.59,False
172,beta-cyclodextrin,glycoursodeoxycholate,7.0,298.0,-9.29,-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,2.58,False
173,hp-beta-cd,cc(c(=o)o)c1=cc=cc(c(=o)c2=cc=cc=c2)=c1,7.0,302.0,-19.64,-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)=c1,2.56,False
174,alpha-cyclodextrin,phosphorofluoridate,10.0,298.0,-7.44,-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,2.56,False
175,alpha-cyclodextrin,bdbm36121,6.9,298.0,-9.66,-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,2.56,True
176,hp-beta-cd,gamma-terpinene,7.0,298.0,-16.98,-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)=cc1,2.53,False
177,alpha-cyclodextrin,diflunisal,7.0,298.0,-5.21,-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-],2.51,False
178,beta-cyclodextrin,3-ethylphenyl acetate,10.0,298.0,-17.16,-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)=c1,2.51,False
179,gamma-cyclodextrin,c1=nc=cc(c2=cc=nc=c2)=c1,7.0,298.0,-16.26,-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)=c1,2.49,False
180,hp-beta-cd,o=c1cc(=o)nc(=o)n1,5.5,298.0,-15.09,-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)n1,2.48,False
181,alpha-cyclodextrin,"1,5-pentanediol",7.0,308.0,-13.63,-11.15,0.1," bastos, m.; briggner, l.-e.; shehatta, i.; wadso¨, i. j. chem. thermodyn. 1990, 22, 1181-1190.",occccco,2.48,False
182,beta-cyclodextrin,occcbr,6.9,298.0,-12.77,-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,2.47,False
183,sulfobutylether-beta-cd,cc(c)(c)c1=cc=c(o)c=c1,7.0,298.0,-16.2,-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=c1,2.47,False
184,gamma-cyclodextrin,bdbm36229,6.9,298.0,-14.05,-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,2.47,True
185,alpha-cyclodextrin,hexobarbital,7.0,298.0,-10.64,-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,2.46,False
186,alpha-cyclodextrin,c=cc1=cc=cc=c1,7.0,298.0,-17.05,-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=c1,2.45,False
187,beta-cyclodextrin,methyl benzoate,7.0,298.0,-15.37,-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=c1,2.43,False
188,alpha-cyclodextrin,o=s(=o)(o)c1=cc=c2c=cc(s(=o)(=o)o)=cc2=c1,7.0,298.0,-12.2,-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=c1,2.31,False
189,beta-cyclodextrin,benzothiazole,7.0,298.0,-13.38,-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=c1,2.31,False
190,alpha-cyclodextrin,p-cymene,7.0,298.0,-13.57,-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=c1,2.31,False
191,sulfobutylether-beta-cd,trans-anethole,7.0,298.0,-19.46,-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=c1,2.29,False
192,"2,6-di-o-methyl-beta-cyclodextrin",oc1=cc=c2c=cc=cc2=c1cc1=c(o)c=cc2=cc=cc=c12,5.5,298.0,-11.67,-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=c12,2.28,False
193,beta-cyclodextrin,cs(=o)(=o)c1=cc=c(c2=c(c3=cc=cc=c3)c(=o)oc2)c=c1,7.2,298.0,-13.12,-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=c1,2.28,False
194,beta-cyclodextrin,thiocyanate,7.0,298.0,-16.14,-18.41,0.0,"wojcik, j.f.; rohrbach, r.p. j. phys. chem 1975, 79, 2251.",n#c[s-],2.27,False
195,alpha-cyclodextrin,cccccc(c)o,7.0,298.0,-12.01,-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,2.27,False
196,sulfobutylether-beta-cd,3-carene,7.0,298.0,-15.69,-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,2.27,False
197,beta-cyclodextrin,cccn(ccc)[c@@h]1coc2=cc=cc(oc)=c2c1,7.0,298.0,-10.52,-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)=c2c1,2.23,True
198,beta-cyclodextrin,o=c(o)c[c@@h](nc(=o)occ1=cc=cc=c1)c(=o)o,7.0,298.0,-8.76,-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,2.22,True
199,alpha-cyclodextrin,4-chlorocinnamic acid,7.0,298.0,-7.11,-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=c1,2.19,False
200,alpha-cyclodextrin,methoxybenzene,7.0,298.0,-13.09,-10.9,0.0,"tee, o.s.; bennett, j.m. can. j. chem. 1984, 62, 1585.",coc1=cc=cc=c1,2.19,False
201,beta-cyclodextrin,nc1=cc=c(n)c=c1,7.0,298.0,-11.93,-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=c1,2.19,False
202,alpha-cyclodextrin,thymol,7.0,298.0,-15.81,-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)=c1,2.19,False
203,beta-cyclodextrin,cc(c)=cccc(c)=cco,7.2,298.0,-12.6,-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,2.18,False
204,alpha-cyclodextrin,1-hexanesulfonate,7.0,298.0,-13.72,-15.9,0.04," ortona, o.; paduano, l.; costantino, l.; vitagliano, v. j. mol. liq. 1995, 63, 291-302.",ccccccs(=o)(=o)[o-],2.18,False
205,beta-cyclodextrin,cc(=o)n[c@@h](cc1=cnc2=cc=cc=c12)c(=o)o,7.0,298.0,-7.93,-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,2.17,True
206,beta-cyclodextrin,3-nitrobenzoic acid,7.0,298.0,-15.94,-18.1,0.0,"pitchumani, k.; vellayappan, m. j. inclusion phenom. 1993, 14, 157.",o=c(o)c1=cc=cc([n+](=o)[o-])=c1,2.16,False
207,hp-beta-cd,benzyl alcohol,7.0,298.0,-16.81,-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=c1,2.15,False
208,beta-cyclodextrin,4-bromocinnamic acid,7.0,298.0,-14.33,-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=c1,2.14,False
209,hp-beta-cd,cc(c)c(=o)o,7.0,295.0,-23.6,-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,2.13,False
210,beta-cyclodextrin,2-phenylethylamine,7.0,298.0,-9.49,-7.38,0.0,"han, s.m.; purdie, n. anal. chem. 1984, 56, 2822.",nccc1=cc=cc=c1,2.11,False
211,alpha-cyclodextrin,1-hexylcarbamoyl-5-fluorouracil,7.0,298.0,-12.39,-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,2.1,False
212,alpha-cyclodextrin,phenethylammonium,5.0,298.0,-19.4,-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=c1,2.08,False
213,alpha-cyclodextrin,octanoic acid,7.0,298.0,-19.15,-21.23,0.0," gelb, r. i.; schwartz, l. m. j. inclusion phenom. mol. recognit. chem. 1989, 7, 465-476.",cccccccc(=o)o,2.08,False
214,hp-beta-cd,cc1=cc=cc(c)=c1c,7.0,298.0,-15.49,-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,2.08,False
215,beta-cyclodextrin,cinnamaldehyde,7.0,298.0,-16.37,-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=c1,2.06,False
216,beta-cyclodextrin,phenetole,7.0,298.0,-11.06,-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=c1,2.05,False
217,alpha-cyclodextrin,methapyrilene,7.0,298.0,-10.8,-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=n1,2.04,False
218,alpha-cyclodextrin,4-iodoanilinium,7.0,298.0,-18.06,-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=c1,2.04,False
219,beta-cyclodextrin,"3,5-dinitrobenzoic acid",7.0,298.0,-13.87,-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-])=c1,2.03,False
220,beta-cyclodextrin,csc1=cc=cc=c1,7.0,298.0,-11.07,-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=c1,2.03,False
221,beta-cyclodextrin,dansylalanine,7.0,298.0,-9.44,-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,2.02,True
222,beta-cyclodextrin,cyclooctanol,7.0,298.0,-9.53,-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.",oc1ccccccc1,2.0,False
223,alpha-cyclodextrin,o[c@h]1ccc[c@h]1o,7.0,298.0,-17.87,-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,1.99,False
224,alpha-cyclodextrin,1-methylnaphthalene,7.0,298.0,-17.88,-15.9,0.0,"fujiki, m.; deguchi, t.; sanemasa, i. bull. chem. soc. jpn. 1988, 61, 1163.",cc1=cc=cc2=cc=cc=c12,1.98,False
225,alpha-cyclodextrin,"1,2-propanediol",7.0,298.0,-9.38,-7.42,2.0," andini, s.; castronuovo, g.; elia, v.; gallotta, e. carbohydr. res. 1991, 217, 87-97.",cc(o)co,1.96,False
226,alpha-cyclodextrin,ccccccco,5.5,298.0,-15.45,-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,1.95,False
227,methyl beta-cyclodextrin,eugenol,7.0,298.0,-12.26,-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)=c1,1.94,False
228,methyl beta-cyclodextrin,ccccccccc,7.0,298.0,-11.73,-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,1.91,False
229,beta-cyclodextrin,bromazepam,7.0,298.0,-10.15,-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=c2n1,1.89,False
230,beta-cyclodextrin,[o-][cl+3]([o-])([o-])o,6.9,298.0,-16.42,-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,1.86,False
231,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,-12.05,-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,1.85,True
232,alpha-cyclodextrin,o=c(o)[c@h](cc1=cc=c(f)c=c1)nc(=o)c(f)(f)f,7.0,298.0,-15.61,-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,1.85,True
233,beta-cyclodextrin,bdbm36035,6.9,298.0,-9.07,-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-],1.83,True
234,beta-cyclodextrin,benzoic acid,7.0,298.0,-6.78,-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=c1,1.83,False
235,alpha-cyclodextrin,4-nitrophenyl hexanoate,7.0,298.0,-21.22,-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=c1,1.82,False
236,alpha-cyclodextrin,naphthalene,7.0,298.0,-10.84,-9.02,0.0,"fujiki, m.; deguchi, t.; sanemasa, i. bull. chem. soc. jpn. 1988, 61, 1163.",c1=cc=c2c=cc=cc2=c1,1.82,False
237,alpha-cyclodextrin,benzoate,7.0,298.0,-13.59,-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=c1,1.81,False
238,alpha-cyclodextrin,chlorpromazine,7.0,298.0,-6.2,-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=c21,1.8,False
239,beta-cyclodextrin,clc12ccc(cl)(cc1)n=n2,7.0,298.0,-17.69,-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=n2,1.8,False
240,methyl beta-cyclodextrin,thymol,7.0,298.0,-7.32,-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)=c1,1.8,False
241,succinyl-beta-cyclodextrin,coc1=cc2=c(c3=c1c1=c(c(=o)cc1)c(=o)o3)c1ccoc1o2,7.0,298.0,-13.0,-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)c1ccoc1o2,1.8,False
242,alpha-cyclodextrin,cn(c)c1=cc=c([n+](=o)[o-])c=c1,6.0,298.0,-20.9,-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=c1,1.79,False
243,sulfobutylether-beta-cd,cc(=o)nc1=nn=c(s(n)(=o)=o)s1,7.0,298.0,-9.64,-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)s1,1.79,False
244,beta-cyclodextrin,2-nitrophenol,3.57,298.0,-14.9,-16.69,0.0," landau, s.; grushka, e. isr. j. chem. 1990, 30, 271-279.",o=[n+]([o-])c1=cc=cc=c1o,1.79,False
245,alpha-cyclodextrin,2-norbornaneacetate,7.0,298.0,-19.38,-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)cc1cc2ccc1c2,1.78,False
246,alpha-cyclodextrin,salicylic acid,7.0,298.0,-12.82,-14.6,0.0,"casu, b.; rava, l. ric. sci. 1966, 36, 733.",o=c(o)c1=cc=cc=c1o,1.78,False
247,alpha-cyclodextrin,linalool,7.0,298.0,-13.09,-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,1.78,False
248,beta-cyclodextrin,c[c@h](co)cbr,6.9,298.0,-13.39,-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,1.78,True
249,beta-cyclodextrin,3-(4-hydroxyphenyl)propionate,6.9,298.0,-11.19,-12.96,0.03," ross, p. d.; rekharsky, m. v. biophys. j. 1996, 71, 2144-2154.",o=c([o-])ccc1=cc=c(o)c=c1,1.77,False
250,alpha-cyclodextrin,anthracene,7.0,298.0,-15.83,-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=c1,1.76,False
251,beta-cyclodextrin,3-methylbenzophenone,7.0,298.0,-18.16,-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)=c1,1.76,False
252,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,-12.12,-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,1.76,True
253,alpha-cyclodextrin,(r)-(-)-2-hexanol,6.9,298.0,-16.9,-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,1.76,True
254,beta-cyclodextrin,1-aminomethyladamantane,7.0,298.0,-17.14,-15.4,0.0,"gelb, r.i.; schwartz, l.m. j. inclusion phenom. 1989, 7, 537.",[nh3+]cc12cc3cc(cc(c3)c1)c2,1.74,False
255,beta-cyclodextrin,nimetazepam,7.0,298.0,-12.69,-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=c21,1.74,False
256,gamma-cyclodextrin,phenol,7.0,295.0,-15.29,-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=c1,1.74,False
257,beta-cyclodextrin,c[c@h](n)c(=o)n[c@@h](cc1=cc=c(o)c=c1)c(=o)o,7.0,298.0,-8.76,-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,1.73,True
258,beta-cyclodextrin,2-naphthalenesulfonate,7.0,298.0,-11.1,-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=c1,1.72,False
259,alpha-cyclodextrin,cyclobutanol,7.0,298.0,-11.19,-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.",oc1ccc1,1.69,False
260,alpha-cyclodextrin,5-ethyl-5-n-heptylbarbituric acid,7.0,298.0,-13.11,-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,1.69,False
261,beta-cyclodextrin,c1=cc=c([as+](c2=cc=cc=c2)(c2=cc=cc=c2)c2=cc=cc=c2)c=c1,7.0,298.0,-14.0,-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=c1,1.69,False
262,alpha-cyclodextrin,chlorcyclizine,7.0,298.0,-7.48,-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)cc1,1.68,False
263,sulfobutylether-beta-cd,coc1=cc=c2n=c(s(=o)cc3=nc=c(c)c(oc)=c3c)nc2=c1,7.0,298.0,-21.23,-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=c1,1.68,False
264,alpha-cyclodextrin,bdbm36119,6.9,298.0,-7.41,-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,1.67,True
265,beta-cyclodextrin,3-homoadamantanecarboxylic acid,7.0,298.0,-5.79,-4.13,0.0,"selvidge, l.a.; eftink, m.r. anal. biochem. 1986, 154, 400.",o=c(o)c12ccc3cc(cc(c3)c1)c2,1.66,False
266,gamma-cyclodextrin,coc1=cc=cc=c1c1=nc2=cc=cc=c2s1,7.0,298.0,-20.29,-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=c2s1,1.66,False
267,alpha-cyclodextrin,valeric acid,7.0,295.0,-18.92,-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,1.66,False
268,alpha-cyclodextrin,methyl a-d-glucopyranoside,7.0,298.0,-12.45,-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,1.66,False
269,beta-cyclodextrin,coc(=o)[c@h](cc1=cc=cc=c1)nc(=o)[c@@h](n)cc(=o)o,7.4,296.0,-7.96,-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,1.65,False
270,methyl beta-cyclodextrin,cc1=cc=c(c)c=c1,7.0,298.0,-12.8,-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=c1,1.65,False
271,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,-7.63,-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)o1,1.63,False
272,alpha-cyclodextrin,4-methylphenol,4.0,298.0,-13.36,-11.73,0.3," hirayama, f.; kurihara, m.; uekama, k. int. j. pharm. 1987, 35, 193-199.",cc1=cc=c(o)c=c1,1.63,False
273,hp-beta-cd,cc1=cc=cc=c1c(occn(c)c)c1=cc=cc=c1,7.0,298.0,-17.1,-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=c1,1.61,False
274,alpha-cyclodextrin,dl-xylose,7.0,298.0,-10.79,-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,1.61,True
275,beta-cyclodextrin,c[c@@h](nc(=o)occ1=cc=cc=c1)c(=o)o,6.9,298.0,-12.51,-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,1.6,True
276,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,-13.25,-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,1.6,False
277,alpha-cyclodextrin,cc1=cc=c(c(=o)o)c(c)=c1,7.0,298.0,-14.67,-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)=c1,1.59,False
278,alpha-cyclodextrin,cccc[c@h](c)o,6.9,298.0,-21.39,-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,1.56,True
279,beta-cyclodextrin,ccc(c(=o)nc1=c(c)c=cc=c1c)n(cc)cc,7.0,298.0,-9.59,-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,1.55,False
280,beta-cyclodextrin,l-mandelic acid,7.0,298.0,-17.19,-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=c1,1.55,True
281,methyl beta-cyclodextrin,cc=cc1=cc=c(o)c(oc)=c1,5.8,298.0,-13.78,-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)=c1,1.55,False
282,alpha-cyclodextrin,bdbm36200,6.9,298.0,-14.06,-15.59,0.0,j phys chem b 101: 87-100 (1997),cccc(c)[nh3+],1.53,False
283,beta-cyclodextrin,4-methoxyphenol,7.0,298.0,-12.08,-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=c1,1.52,False
284,alpha-cyclodextrin,2-nitrobenzoic acid,7.0,298.0,-17.71,-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-],1.51,False
285,beta-cyclodextrin,4-chloronitrobenzene,7.0,298.0,-11.77,-10.27,0.0,"taraszewska, j.; piasecki, a.k. j. electroanal. chem. 1987, 226, 137.",o=[n+]([o-])c1=cc=c(cl)c=c1,1.5,False
286,alpha-cyclodextrin,2-hexanol,7.0,298.0,-15.03,-13.54,0.2," andini, s.; castronuovo, g.; elia, v.; gallotta, e. carbohydr. res. 1991, 217, 87-97.",ccccc(c)o,1.49,False
287,alpha-cyclodextrin,"2,5-hexanediol",7.0,298.0,-12.41,-10.92,0.7," andini, s.; castronuovo, g.; elia, v.; gallotta, e. carbohydr. res. 1991, 217, 87-97.",cc(o)ccc(c)o,1.49,False
288,beta-cyclodextrin,o=c(o)[c@@h](o)c1ccccc1,6.9,298.0,-15.97,-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)c1ccccc1,1.47,False
289,alpha-cyclodextrin,o[c@h]1cccccc[c@h]1o,7.0,298.0,-14.79,-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,1.45,False
290,"2,6-di-o-methyl-beta-cyclodextrin",cccnc(c)c(=o)nc1=cc=cc=c1c,7.0,298.0,-11.82,-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,1.45,False
291,methyl beta-cyclodextrin,alpha-pinene,7.0,298.0,-9.52,-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,1.44,False
292,alpha-cyclodextrin,acetonitrile,3.8,298.0,-15.94,-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,1.43,False
293,beta-cyclodextrin,benzoylacetic acid,7.0,323.0,-12.92,-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=c1,1.43,False
294,alpha-cyclodextrin,ccc(c)o,6.9,298.0,-15.36,-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,1.43,True
295,"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,-11.49,-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=c34,1.43,True
296,beta-cyclodextrin,ccccs(=o)(=o)o,7.0,298.0,-9.41,-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,1.42,False
297,gamma-cyclodextrin,triamcinolone acetonide,7.0,298.0,-15.67,-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)o1,1.4,False
298,beta-cyclodextrin,cyclobarbital,5.0,298.0,-14.53,-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,1.4,False
299,beta-cyclodextrin,fluocinolone acetonide,7.0,298.0,-15.76,-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)o1,1.4,False
300,beta-cyclodextrin,1-naphthylamine,7.0,298.0,-11.41,-12.8,0.0,"pitchumani, k.; vellayappan, m. j. inclusion phenom. 1993, 14, 157.",[nh3+]c1=cc=cc2=cc=cc=c12,1.39,False
301,beta-cyclodextrin,"1,3-dihydroxybenzene",7.0,298.0,-12.8,-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)=c1,1.39,False
302,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,-13.53,-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,1.38,True
303,alpha-cyclodextrin,butanoate,11.3,298.0,-17.36,-18.74,0.0," castronuovo, g.; elia, v.; fessas, d.; velleca, f.; viscardi, g. carbohydr. res. 1996, 287, 127-138.",cccc(=o)[o-],1.38,False
304,beta-cyclodextrin,diphenylamine,7.0,295.0,-6.62,-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=c1,1.38,False
305,beta-cyclodextrin,cyclohexanecarboxylic acid,7.0,298.0,-11.16,-9.79,0.0,"gelb, r.i.; schwartz, l.m. j. inclusion phenom. 1989, 7, 465.",o=c(o)c1ccccc1,1.37,False
306,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,-12.58,-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=c1,1.37,False
307,gamma-cyclodextrin,c=ccc1=cc=c(o)c(c2=cc(cc=c)=cc=c2o)=c1,7.2,298.0,-12.87,-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)=c1,1.36,False
308,alpha-cyclodextrin,bdbm36140,6.9,298.0,-12.0,-13.36,0.0,j am chem soc 124: 12361-71 (2002),cccccc[nh3+],1.36,False
309,alpha-cyclodextrin,l-phenylalanine,11.3,298.0,-19.66,-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,1.36,False
310,alpha-cyclodextrin,"3,5-dimethyl-4-hydroxycinnamic acid",7.0,298.0,-8.25,-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-],1.35,False
311,sulfobutylether-beta-cd,c1=cc=c2c(=c1)nc1=cc=cc=c12,7.0,298.0,-7.84,-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=c12,1.34,False
312,carboxymethyl-beta-cyclodextrin,phenol,8.5,295.0,-14.71,-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=c1,1.34,False
313,beta-cyclodextrin,ccn(cc)c1=cocc2=c1c=c1c=nc3=cc=cc=c3c1=c2n,7.2,298.0,-15.45,-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,1.32,False
314,gamma-cyclodextrin,phenanthrene,7.0,298.0,-7.63,-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=c12,1.32,False
315,beta-cyclodextrin,phenytoin,5.0,293.0,-11.49,-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)n1,1.31,False
316,beta-cyclodextrin,bdbm36100,6.9,298.0,-7.6,-6.3,0.0,j am chem soc 122: 4418-35 (2000),oc[c@h](o)c1=cc=cc=c1,1.3,False
317,beta-cyclodextrin,furosemide,7.0,298.0,-18.24,-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,1.29,False
318,alpha-cyclodextrin,ccccn1c=cn=c1,7.0,298.0,-14.47,-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=c1,1.29,False
319,beta-cyclodextrin,ethyl 4-aminobenzoate,7.0,298.0,-11.99,-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=c1,1.26,False
320,beta-cyclodextrin,nc(=o)[c@h](n)cc1=cc=cc=c1,7.0,298.0,-14.67,-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=c1,1.23,True
321,sulfobutylether-beta-cd,coc(=o)c1=cc=cc([n+](=o)[o-])=c1,7.0,298.0,-13.95,-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-])=c1,1.23,False
322,alpha-cyclodextrin,4-aminobenzoic acid,7.0,298.0,-15.84,-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=c1,1.23,False
323,methyl beta-cyclodextrin,methyl heptine carbonate,7.0,298.0,-10.29,-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,1.22,False
324,beta-cyclodextrin,dansyl-l-valine,7.0,298.0,-13.61,-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,1.21,False
325,gamma-cyclodextrin,benz[a]anthracene,7.0,298.0,-17.82,-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=c13,1.21,False
326,alpha-cyclodextrin,menthone,7.0,298.0,-15.45,-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,1.21,False
327,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,-19.36,-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,1.19,False
328,beta-cyclodextrin,benz[a]anthracene,7.0,298.0,-9.53,-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=c13,1.19,False
329,alpha-cyclodextrin,"1,2-butanediol",7.0,298.0,-9.51,-10.7,0.1," andini, s.; castronuovo, g.; elia, v.; gallotta, e. carbohydr. res. 1991, 217, 87-97.",ccc(o)co,1.19,False
330,alpha-cyclodextrin,cc(c)[c@h](nc(=o)c1=cc=c(f)c=c1)c(=o)o,7.0,298.0,-19.4,-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,1.18,True
331,beta-cyclodextrin,c=c1c2=cc=c(n)c=c2c(=c)n1c(c)(c)c,7.0,298.0,-14.83,-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,1.18,False
332,beta-cyclodextrin,imidazole,7.0,298.0,-5.79,-6.96,0.0,"rekharsky, m.v.; nemykina, e.v.; eliseev, a.v.; yatsimirsky, a.k. thermochim. acta 1992, 20225",c1=cnc=n1,1.17,False
333,alpha-cyclodextrin,benzoic acid,7.0,298.0,-8.83,-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=c1,1.17,False
334,alpha-cyclodextrin,fluocinolone acetonide,7.0,298.0,-12.66,-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)o1,1.16,True
335,gamma-cyclodextrin,o=s(=o)(o)c1=cc=c2c=cc(s(=o)(=o)o)=cc2=c1,7.0,298.0,-16.9,-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=c1,1.15,False
336,beta-cyclodextrin,bdbm36089,6.9,298.0,-9.27,-10.4,0.0,j am chem soc 122: 4418-35 (2000),co[c@@h](c(=o)[o-])c1=cc=cc=c1,1.13,True
337,beta-cyclodextrin,sulfamethomidine,7.0,298.0,-14.27,-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)=n1,1.13,False
338,alpha-cyclodextrin,3-iodophenyl acetate,7.0,298.0,-11.82,-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)=c1,1.12,False
339,alpha-cyclodextrin,bdbm36030,6.9,297.9,-17.72,-18.84,0.0,j am chem soc 117: 8830-40 (1995),cc1=cc=c(cc[nh3+])c=c1,1.12,False
340,alpha-cyclodextrin,o=c[c@h](o)[c@h](o)[c@@h](o)[c@@h](o)co,7.0,298.0,-10.24,-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,1.12,True
341,beta-cyclodextrin,"1,2-dihydroxybenzene",7.0,298.0,-14.22,-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,1.12,False
342,methyl beta-cyclodextrin,ncc(=o)n[c@@h](cc1=cc=c(o)c=c1)c(=o)o,7.4,296.0,-10.82,-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,1.11,False
343,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,-11.22,-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,1.11,False
344,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,-9.28,-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,1.11,False
345,beta-cyclodextrin,betamethasone 17-valerate,7.0,298.0,-18.45,-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,1.1,False
346,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,-13.27,-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-])=c1,1.1,False
347,alpha-cyclodextrin,3-chlorocinnamic acid,7.0,298.0,-6.2,-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)=c1,1.1,False
348,alpha-cyclodextrin,d-fructose,7.0,298.0,-18.37,-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,1.1,False
349,alpha-cyclodextrin,o=c1c(o)=c(c2=cc=c(o)c(o)=c2)oc2=cc(o)=cc(o)=c12,7.0,298.0,-20.38,-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)=c12,1.09,False
350,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,-14.79,-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,1.09,True
351,hp-beta-cd,valeric acid,7.0,295.0,-14.62,-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,1.09,False
352,hp-beta-cd,c1=cc=c(nc2=cc=cc=c2)c=c1,7.0,295.0,-16.72,-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=c1,1.08,False
353,beta-cyclodextrin,myrcene,7.0,298.0,-9.75,-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,1.08,False
354,beta-cyclodextrin,cetyltrimethylammonium,7.0,298.0,-20.38,-21.46,0.0,"okubo, t.; kitano, h.; ise, n. j. phys. chem. 1976, 80, 2661.",cccccccccccccccc[n+](c)(c)c,1.08,False
355,beta-cyclodextrin,lorazepam,7.0,298.0,-16.13,-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,1.06,False
356,alpha-cyclodextrin,"1,7-heptanediol",7.0,288.0,-18.9,-19.96,0.1," bastos, m.; briggner, l.-e.; shehatta, i.; wadso¨, i. j. chem. thermodyn. 1990, 22, 1181-1190.",occccccco,1.06,False
357,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,-9.71,-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,1.05,True
358,alpha-cyclodextrin,perfluorooctanoic acid,7.0,298.0,-11.01,-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,1.04,False
359,carboxymethyl-beta-cyclodextrin,cc(o)c(=o)o,7.0,295.0,-15.61,-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,1.04,False
360,beta-cyclodextrin,dansyl-l-tryptophan,7.0,298.0,-15.71,-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=c12,1.03,False
361,beta-cyclodextrin,coc(c)(c)c,7.0,298.0,-16.92,-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,1.03,False
362,alpha-cyclodextrin,bdbm36199,6.9,298.0,-13.18,-14.21,0.0,j phys chem b 101: 87-100 (1997),cccc[nh2+]c,1.03,False
363,beta-cyclodextrin,ccccccccco,7.0,298.0,-14.95,-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,1.03,False
364,alpha-cyclodextrin,2-naphthoyltrifluoroacetone,7.0,298.0,-7.12,-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=c1,1.02,False
365,hp-beta-cd,ccccc(=o)o,7.0,295.0,-14.46,-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,1.02,False
366,alpha-cyclodextrin,l-phenylalanine,5.01,298.0,-10.28,-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,1.02,True
367,alpha-cyclodextrin,o=c(o)ccc(=o)o,7.0,295.0,-17.95,-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,1.0,False
368,beta-cyclodextrin,bdbm36043,6.9,298.0,-10.1,-11.1,0.0,j am chem soc 122: 4418-35 (2000),oc[c@h]1oc(c2=cc=cc=c2)o[c@@h]1co,1.0,True
369,methyl beta-cyclodextrin,beta-citronellol,7.0,298.0,-10.29,-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,1.0,False
370,alpha-cyclodextrin,"1,10-dihydroxydecane",7.0,298.0,-9.57,-10.56,0.0,"bastos, m.; briggner, l.-e.; shehatta, i.; wadsö, i. j. chem. thermodyn. 1990, 22, 1181.",occcccccccco,0.99,False
371,alpha-cyclodextrin,cc(o)ccc(c)o,7.0,298.0,-16.15,-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,0.98,False
372,alpha-cyclodextrin,n-nonane,7.0,298.0,-13.11,-12.13,0.0,"sanemasa, i.; osajima, t.; deguchi, t. bull. chem. soc. jap. 1990, 63, 2814.",ccccccccc,0.98,False
373,methyl beta-cyclodextrin,occ1=cc=cc=c1,5.8,298.0,-20.4,-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=c1,0.97,False
374,beta-cyclodextrin,ccc(c)o,6.9,298.0,-15.82,-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,0.95,True
375,alpha-cyclodextrin,1-dodecylpyridinium,7.0,298.0,-8.13,-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=c1,0.95,False
376,carboxymethyl-beta-cyclodextrin,indole,8.5,295.0,-10.38,-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=c1,0.95,False
377,alpha-cyclodextrin,4-nitroimidazole,7.0,298.0,-15.44,-14.5,0.0,"wong, a.b.; lin, s.-f.; connors, k.a. j. pharm. sci. 1983, 72, 388.",o=[n+]([o-])c1=cn=cn1,0.94,False
378,alpha-cyclodextrin,hydrocortisone acetate,7.0,298.0,-16.96,-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,0.94,True
379,alpha-cyclodextrin,o=s(=o)(o)c1=cc=c2c=cc(s(=o)(=o)o)=cc2=c1,7.2,298.0,-14.65,-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=c1,0.93,False
380,beta-cyclodextrin,cn1c(=o)sc2=cc([c@@h](c3=cc=cc=c3)n3c=cn=c3)=cc=c21,7.0,300.0,-19.47,-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=c21,0.93,False
381,beta-cyclodextrin,trans-ocimene,7.0,298.0,-8.8,-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,0.93,True
382,"2,6-di-o-methyl-beta-cyclodextrin",oc1=cc2=cc=cc=c2c=c1o,7.0,298.0,-10.3,-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,0.93,False
383,alpha-cyclodextrin,nc(=o)[c@@h](n)cc1=cc=cc=c1,5.01,298.0,-12.53,-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=c1,0.92,True
384,gamma-cyclodextrin,bdbm36215,6.9,298.0,-14.55,-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,0.92,True
385,beta-cyclodextrin,4-methylacetanilide,7.0,298.0,-12.71,-11.8,0.0,"jones, s.p.; parr, g.d. int. j. pharm. 1987, 36, 223.",cc(=o)nc1=cc=c(c)c=c1,0.91,False
386,alpha-cyclodextrin,3-methylbutyl acetate,4.3,293.0,-18.95,-19.86,0.0," ito, k.; kikuchi, k.; okazaki, n.; kobayashi, s. agric. biol. chem. 1988, 52, 2763-2769.",cc(=o)occc(c)c,0.91,False
387,gamma-cyclodextrin,nimetazepam,7.0,298.0,-17.54,-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=c21,0.9,False
388,alpha-cyclodextrin,benzyl alcohol,7.0,298.0,-18.38,-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=c1,0.9,False
389,alpha-cyclodextrin,perfluorononanoic acid,7.0,298.0,-11.72,-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,0.89,False
390,alpha-cyclodextrin,l-tyrosine,7.0,298.0,-14.7,-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,0.88,False
391,gamma-cyclodextrin,ccccc(=o)o,7.0,295.0,-13.17,-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,0.88,False
392,beta-cyclodextrin,2-chlorophenol,7.0,298.0,-8.44,-9.32,0.3," hamai, s. bull. chem. soc. jpn. 1992, 65, 2323-2327.",oc1=cc=cc=c1cl,0.88,False
393,alpha-cyclodextrin,phenyl acetate,7.0,295.0,-14.44,-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=c1,0.88,False
394,methyl beta-cyclodextrin,menthol,7.0,298.0,-15.68,-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)c1,0.85,False
395,gamma-cyclodextrin,bdbm36243,6.9,298.0,-12.81,-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=c1,0.85,True
396,beta-cyclodextrin,bdbm36088,6.9,298.0,-11.05,-10.2,0.0,j am chem soc 122: 4418-35 (2000),coc(=o)[c@@h](o)c1=cc=cc=c1,0.85,True
397,"acetyl-beta-cyclodextrin, monoacetyl-beta-cyclodextrin",cc1ccccc1,7.0,298.0,-18.2,-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",cc1ccccc1,0.85,False
398,beta-cyclodextrin,bdbm50067723,6.9,298.0,-7.16,-8.0,0.0,biophys j 71: 2144-54 (1996),[nh3+]ccc1=cc=c(o)c=c1,0.84,False
399,gamma-cyclodextrin,diphenidol,7.0,298.0,-18.44,-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=c1,0.84,False
400,alpha-cyclodextrin,dimethylphenylphosphine oxide,7.0,298.0,-8.94,-8.1,0.0,"poh, b.l.; saenger, w. spectrochim. acta 1983, 39a, 305.",cp(c)(=o)c1=cc=cc=c1,0.84,False
401,beta-cyclodextrin,3-(4-methylbenzoyl)benzoic acid,7.0,298.0,-13.97,-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=c1,0.83,False
402,beta-cyclodextrin,c[c@h](n)c1ccccc1,6.9,298.0,-18.65,-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)c1ccccc1,0.82,False
403,alpha-cyclodextrin,ccccc(=o)o,7.0,295.0,-17.16,-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,0.82,False
404,beta-cyclodextrin,2-naphthol,7.0,298.0,-6.2,-7.02,0.3," harata, k. bull. chem. soc. jpn. 1979, 52, 1807-1812.",oc1=cc=c2c=cc=cc2=c1,0.82,False
405,carboxymethyl-beta-cyclodextrin,m-cresol,4.5,295.0,-19.22,-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)=c1,0.81,False
406,beta-cyclodextrin,"3,4-dihydroxybenzoic acid",7.0,298.0,-4.88,-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)=c1,0.8,False
407,beta-cyclodextrin,m-xylene,7.0,298.0,-17.11,-17.91,0.0,"sanemasa, i.; akamine, y. bull. chem. soc. jpn. 1987, 60, 2059.",cc1=cc=cc(c)=c1,0.8,False
408,alpha-cyclodextrin,ccc1(cc)c(=o)nc(=s)nc1=o,7.0,298.0,-11.77,-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,0.8,False
409,beta-cyclodextrin,bdbm36096,6.9,298.0,-10.1,-10.9,0.0,j am chem soc 122: 4418-35 (2000),cc[c@@h](c(=o)[o-])c1=cc=cc=c1,0.8,True
410,beta-cyclodextrin,4-amino-n-methylphthalimide,7.0,298.0,-21.19,-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,0.79,False
411,gamma-cyclodextrin,bdbm36238,6.9,298.0,-14.27,-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,0.79,True
412,alpha-cyclodextrin,"3,5-dichlorophenyl acetate",7.0,298.0,-19.39,-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)=c1,0.79,False
413,beta-cyclodextrin,nc1=cc=c(cl)c=c1,7.0,296.0,-7.09,-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=c1,0.78,False
414,beta-cyclodextrin,2-hydroxycinnamic acid,7.0,298.0,-13.35,-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,0.78,True
415,beta-cyclodextrin,cc(c=cc1=c(c)cccc1(c)c)=cc=cc(c)=cco,7.0,298.0,-13.78,-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,0.78,False
416,alpha-cyclodextrin,acetic acid,7.0,295.0,-19.7,-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,0.78,False
417,beta-cyclodextrin,nc1=cc=cc=c1i,7.0,296.0,-17.3,-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,0.77,False
418,gamma-cyclodextrin,o=c(o)c(f)(f)c(f)(f)c(f)(f)f,7.0,298.0,-14.8,-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,0.76,False
419,methyl beta-cyclodextrin,n[c@@h](cc1=cc=cc=c1)c(=o)ncc(=o)o,7.4,296.0,-10.39,-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,0.76,False
420,beta-cyclodextrin,cccccccccc[n+]1=cc=c(c2=cc=[n+](c)c=c2)c=c1,7.0,298.0,-12.12,-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=c1,0.76,False
421,beta-cyclodextrin,tropicamide,7.0,298.0,-10.09,-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=c1,0.75,False
422,beta-cyclodextrin,bdbm36103,6.9,298.0,-11.05,-10.3,0.0,j am chem soc 122: 4418-35 (2000),o=c([o-])[c@@h](o)cc1=cc=cc=c1,0.75,False
423,beta-cyclodextrin,cccn(c(c)(c)c1=cc=cc=c1)c(c)(c)c1=cc=cc=c1,7.0,298.0,-6.24,-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=c1,0.75,False
424,beta-cyclodextrin,csc,7.0,295.0,-9.89,-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,0.75,False
425,beta-cyclodextrin,4-tert-butylphenol,7.0,298.0,-12.8,-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=c1,0.74,False
426,gamma-cyclodextrin,ccccn1c(=o)c2=cc3=cc=cc=c3c=c2c1=o,7.0,298.0,-18.66,-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,0.74,False
427,alpha-cyclodextrin,amobarbital,7.0,298.0,-7.86,-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-],0.74,False
428,alpha-cyclodextrin,cc(=o)oc1=cc=c(cl)c=c1,7.0,298.0,-14.66,-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=c1,0.74,False
429,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,-9.93,-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,0.73,False
430,beta-cyclodextrin,d-xylose,7.0,298.0,-17.22,-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,0.73,True
431,methyl beta-cyclodextrin,linalool,7.0,298.0,-12.86,-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,0.73,False
432,beta-cyclodextrin,d-arabinose,7.0,298.0,-16.08,-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,0.73,False
433,beta-cyclodextrin,"1,5-dimethylnaphthalene",7.0,298.0,-20.94,-20.24,0.0,"fujiki, m.; deguchi, t.; sanemasa, i. bull. chem. soc. jpn. 1988, 61, 1163.",cc1=cc=cc2=c(c)c=cc=c12,0.7,False
434,alpha-cyclodextrin,muconic acid,7.0,298.0,-12.42,-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,0.7,False
435,beta-cyclodextrin,meperidine,7.0,298.0,-18.82,-19.51,0.0,"han, s.m.; purdie, n. anal. chem. 1984, 56, 2822.",ccoc(=o)c1(c2=cc=cc=c2)ccn(c)cc1,0.69,False
436,alpha-cyclodextrin,vanillin,7.0,298.0,-9.94,-9.25,0.0,"lach, j.l.; cohen, j. j. pharm. sci. 1963, 52, 137.",coc1=cc(c=o)=cc=c1o,0.69,False
437,beta-cyclodextrin,(3-methylphenyl)acetate,6.9,298.0,-12.67,-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)=c1,0.69,False
438,gamma-cyclodextrin,cortisone acetate,7.0,298.0,-16.33,-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,0.68,True
439,alpha-cyclodextrin,cccccccccccc,7.0,298.0,-13.98,-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,0.67,False
440,alpha-cyclodextrin,4-bromocinnamic acid,7.0,298.0,-1.63,-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=c1,0.67,False
441,alpha-cyclodextrin,ccc(c)c1=cc(n=nc2=cc=c(s(=o)(=o)o)c=c2)=cc=c1o,7.0,298.0,-9.03,-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,0.67,False
442,beta-cyclodextrin,o=ccc(o)c(o)co,7.0,298.0,-6.52,-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,0.67,False
443,alpha-cyclodextrin,benzoyltrifluoroacetone,7.0,298.0,-9.24,-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=c1,0.66,False
444,alpha-cyclodextrin,succinic acid,7.0,298.0,-12.3,-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,0.66,False
445,gamma-cyclodextrin,valencene,7.0,298.0,-8.97,-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)c1,0.66,False
446,alpha-cyclodextrin,oc1=cc(cl)=cc=c1oc1=cc=c(cl)c=c1cl,7.0,298.0,-16.96,-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,0.65,False
447,alpha-cyclodextrin,4-methoxyphenol,4.0,298.0,-9.14,-9.79,0.7," hirayama, f.; kurihara, m.; uekama, k. int. j. pharm. 1987, 35, 193-199.",coc1=cc=c(o)c=c1,0.65,False
448,alpha-cyclodextrin,"1,8-dimethylnaphthalene",7.0,298.0,-13.78,-13.13,0.0,"fujiki, m.; deguchi, t.; sanemasa, i. bull. chem. soc. jpn. 1988, 61, 1163.",cc1=cc=cc2=cc=cc(c)=c12,0.65,False
449,alpha-cyclodextrin,1-benzylimidazole,7.0,298.0,-19.2,-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=c1,0.65,False
450,beta-cyclodextrin,bdbm36104,6.9,298.0,-6.55,-5.9,0.0,j am chem soc 122: 4418-35 (2000),c[c@@h](c(=o)[o-])c1=cc=cc=c1,0.65,True
451,sulfobutylether-beta-cd,nc1=nc(n)=c2n=c(c3=cc=cc=c3)c(n)=nc2=n1,7.0,298.0,-13.95,-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=n1,0.63,False
452,beta-cyclodextrin,c[n+](c)(c)cccccc1=cc=c(br)c2=cc=cc=c12,7.0,298.0,-13.42,-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=c12,0.63,False
453,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,-13.75,-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,0.62,True
454,alpha-cyclodextrin,ncc(=o)n[c@@h](cc1=cc=c(o)c=c1)c(=o)o,7.4,296.0,-11.93,-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,0.62,False
455,alpha-cyclodextrin,3-methoxycinnamic acid,7.0,298.0,-11.99,-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-])=c1,0.61,False
456,alpha-cyclodextrin,"3,4-dihydroxycinnamic acid",7.0,298.0,-8.39,-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)=c1,0.61,True
457,alpha-cyclodextrin,"1,4-dimethylnaphthalene",7.0,298.0,-7.91,-7.3,0.0,"fujiki, m.; deguchi, t.; sanemasa, i. bull. chem. soc. jpn. 1988, 61, 1163.",cc1=cc=c(c)c2=cc=cc=c12,0.61,False
458,beta-cyclodextrin,benzaldehyde,7.0,298.0,-13.68,-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=c1,0.61,False
459,alpha-cyclodextrin,4-nitrophenolate,11.1,298.0,-12.84,-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=c1,0.6,False
460,beta-cyclodextrin,phenazine,7.0,298.0,-8.57,-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=c1,0.6,False
461,gamma-cyclodextrin,4-nitrophenol,7.0,298.0,-13.53,-14.13,0.0,"korpela, t.k.; himanen, j.-p. j. chromatogr. 1984, 290, 351.",o=[n+]([o-])c1=cc=c([o-])c=c1,0.6,False
462,beta-cyclodextrin,cc(=o)oc1=cc=c(c(=o)o)c=c1[n+](=o)[o-],7.0,298.0,-12.86,-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-],0.6,False
463,gamma-cyclodextrin,ccccn1c(=o)c2=c3c(=cc=cc3=cc=c2)c1=o,7.0,298.0,-18.25,-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,0.59,False
464,sulfobutylether-beta-cd,o=c(c1=cc=c(o)c=c1)c1=cc=c(o)c=c1,7.0,298.0,-15.27,-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=c1,0.59,False
465,gamma-cyclodextrin,bdbm36217,6.9,298.0,-18.1,-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,0.59,True
466,beta-cyclodextrin,3-ethoxyphenol,7.0,298.0,-10.8,-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)=c1,0.58,False
467,hp-beta-cd,trans-anethole,7.0,298.0,-10.12,-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=c1,0.58,False
468,gamma-cyclodextrin,fluocinolone acetonide,7.0,298.0,-17.54,-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)o1,0.58,False
469,beta-cyclodextrin,c[n+]1=cc=c(c2=cc=[n+](c34cc5cc(cc(c5)c3)c4)c=c2)c=c1,7.0,298.0,-13.03,-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=c1,0.57,False
470,gamma-cyclodextrin,1-methylnaphthalene,7.0,298.0,-17.54,-18.11,0.0,"fujiki, m.; deguchi, t.; sanemasa, i. bull. chem. soc. jpn. 1988, 61, 1163.",cc1=cc=cc2=cc=cc=c12,0.57,False
471,beta-cyclodextrin,prednisolone,7.0,298.0,-9.11,-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,0.57,False
472,gamma-cyclodextrin,pulegone,7.0,298.0,-11.97,-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,0.57,False
473,beta-cyclodextrin,cccccccccccccco,7.0,295.0,-10.26,-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,0.56,False
474,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,-6.0,-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,0.56,False
475,beta-cyclodextrin,ccn(cc)c1=cocc2=c1c=c1c=nc3=cc=cc=c3c1=c2n,7.0,298.0,-12.36,-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,0.56,False
476,alpha-cyclodextrin,acetaminophen,7.0,298.0,-10.85,-11.41,0.0,"lach, j.l.; cohen, j. j. pharm. sci. 1963, 52, 137.",cc(=o)nc1=cc=c(o)c=c1,0.56,False
477,hp-beta-cd,nootkatone,7.0,298.0,-12.51,-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)c1,0.55,False
478,gamma-cyclodextrin,progesterone,7.0,298.0,-15.08,-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,0.54,False
479,beta-cyclodextrin,c[c@@h](o)c1=cc=c2c=cc=cc2=c1,7.0,298.0,-13.61,-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=c1,0.54,True
480,alpha-cyclodextrin,bdbm36139,6.9,298.0,-17.28,-17.81,0.0,biophys j 71: 2144-54 (1996),ccccc[nh3+],0.53,False
481,gamma-cyclodextrin,limonene,7.0,298.0,-13.38,-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)cc1,0.53,False
482,"hexakis (2,3,6-tri-o-methyl)-alpha-cyclodextrin",c[c@h](o)c1=cc=nc=c1,7.0,298.0,-19.88,-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=c1,0.53,True
483,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,-12.51,-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,0.53,True
484,gamma-cyclodextrin,perfluoro-n-nonanoic acid,7.0,298.0,-7.34,-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,0.52,False
485,beta-cyclodextrin,bdbm10,6.9,298.0,-15.82,-15.3,0.0,j phys chem 98: 4098-4103 (1994),o=c1ccccn1,0.52,False
486,gamma-cyclodextrin,methanethiol,7.0,298.0,-8.2,-7.68,0.096041947445109,"a.w. lantz, s.m. wetterer, d.w. armstrong, anal. bioanal. chem. 383 (2005) 160.",cs,0.52,False
487,gamma-cyclodextrin,daunorubicin,7.0,298.0,-11.37,-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,0.51,False
488,beta-cyclodextrin,bdbm36020,6.9,297.9,-16.91,-16.4,0.0,j am chem soc 117: 8830-40 (1995),coc1=cc=c(cc[nh3+])c=c1o,0.51,False
489,beta-cyclodextrin,cn(c)ccc=c1c2=cc=cc=c2coc2=cc=cc=c12,6.0,298.0,-6.67,-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=c12,0.51,False
490,gamma-cyclodextrin,trans-anethole,7.0,298.0,-11.91,-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=c1,0.5,False
491,alpha-cyclodextrin,trans-cinnamic acid,7.0,298.0,-5.68,-5.2,0.0,"connors, k.a.; rosanske, t.w. j. pharm. sci. 1980, 69, 173.",o=c([o-])/c=c/c1=cc=cc=c1,0.48,False
492,beta-cyclodextrin,cn(c)c1=cc=c(n=nc2=cc=c(c(=o)o)c=c2)c=c1,7.2,298.0,-17.33,-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=c1,0.48,False
493,beta-cyclodextrin,prednisolone-21-acetate,7.0,298.0,-16.77,-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,0.48,False
494,beta-cyclodextrin,fluorene,7.0,298.0,-16.73,-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=c12,0.47,False
495,beta-cyclodextrin,bdbm36117,6.9,298.0,-12.77,-12.3,0.0,j am chem soc 122: 4418-35 (2000),cc(cc(=o)[o-])c1=cc=cc=c1,0.47,True
496,alpha-cyclodextrin,4-n-amylphenol,7.0,298.0,-13.77,-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=c1,0.47,False
497,sulfobutylether-beta-cd,o=c1nc2=cc(cl)=cc=c2o1,7.0,298.0,-18.42,-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=c2o1,0.47,False
498,beta-cyclodextrin,cc(c)[c@h](nc1=cc=c([n+](=o)[o-])c=c1[n+](=o)[o-])c(=o)o,6.0,298.0,-11.2,-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,0.47,True
499,alpha-cyclodextrin,ccccccccccc,7.0,298.0,-19.17,-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,0.46,False
500,alpha-cyclodextrin,4-methylbenzoic acid,2.0,298.0,-9.8,-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=c1,0.46,False
501,hp-beta-cd,cc1=nc=cc2=c1nc1=cc=cc=c12,7.8,295.0,-15.6,-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=c12,0.46,False
502,sulfobutylether-beta-cd,cc1=cc=cc(n(c)c(=s)oc2=cc=c3c=cc=cc3=c2)=c1,7.0,298.0,-14.06,-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)=c1,0.45,False
503,beta-cyclodextrin,cc(=o)oc1=cc(c)=c(c)c(c)=c1,7.0,298.0,-13.16,-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)=c1,0.45,False
504,gamma-cyclodextrin,isolongifolene,7.0,298.0,-10.85,-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]1c3,0.45,False
505,hp-beta-cd,cis-ocimene,7.0,298.0,-6.58,-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,0.45,True
506,alpha-cyclodextrin,o=s(=o)(o)c1=cc=cc=c1,7.0,298.0,-15.01,-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=c1,0.44,False
507,beta-cyclodextrin,o=c(o)[c@@h](o)c1=cc=cc=c1,6.9,298.0,-6.79,-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=c1,0.44,True
508,sulfobutylether-beta-cd,cc1=cc=nc(ns(=o)(=o)c2=cc=c(n)c=c2)=n1,7.0,298.0,-8.1,-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)=n1,0.44,False
509,"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,-12.92,-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,0.44,False
510,beta-cyclodextrin,acetophenone,7.0,298.0,-14.88,-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=c1,0.43,False
511,hp-beta-cd,coc1=cc=c2c(=c1)nc1=c(c)n=cc=c12,7.8,295.0,-8.75,-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=c12,0.43,False
512,beta-cyclodextrin,cc12ccc(cc1=o)c2(c)c,7.0,300.0,-15.68,-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,0.42,False
513,gamma-cyclodextrin,diphenylhydantoin,7.0,298.0,-13.47,-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)n1,0.42,False
514,"2,6-di-o-methyl-beta-cyclodextrin",cc1=cc=cc(c)=c1nc(=o)c1ccccn1c,7.0,298.0,-6.82,-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,0.42,False
515,beta-cyclodextrin,coc(=o)c1=cc=c2c=cc3=cc=cc4=cc=c1c2=c34,7.0,298.0,-11.31,-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=c34,0.42,False
516,gamma-cyclodextrin,"1,4-dimethylnaphthalene",7.0,298.0,-17.45,-17.04,0.0,"fujiki, m.; deguchi, t.; sanemasa, i. bull. chem. soc. jpn. 1988, 61, 1163.",cc1=cc=c(c)c2=cc=cc=c12,0.41,False
517,hexakis[6-o-(2-hydroxypropyl)]-alpha-cyclodextrin,ccccccc,7.0,298.0,-4.71,-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,0.41,False
518,alpha-cyclodextrin,o[c@@h]1ccc[c@h]1o,7.0,298.0,-15.54,-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,0.41,False
519,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,-10.67,-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,0.4,True
520,alpha-cyclodextrin,o=c1c(o)=c(c2=cc=cc=c2)oc2=cc=cc=c12,7.0,298.0,-15.74,-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=c12,0.4,False
521,hp-beta-cd,coc1=cc=cc=c1occ(o)coc(n)=o,7.0,301.0,-20.7,-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,0.4,False
522,gamma-cyclodextrin,cc1=cc=cc(o)=c1,7.0,295.0,-17.39,-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)=c1,0.4,False
523,beta-cyclodextrin,bdbm36101,6.9,298.0,-8.1,-7.7,0.0,j am chem soc 122: 4418-35 (2000),oc[c@@h](o)c1=cc=cc=c1,0.4,False
524,gamma-cyclodextrin,cccccco,7.0,298.0,-15.37,-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,0.4,False
525,alpha-cyclodextrin,trans-3-hydroxycinnamate,8.2,298.0,-15.31,-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)=c1,0.4,False
526,beta-cyclodextrin,nocloprost,7.0,298.0,-24.83,-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,0.39,True
527,beta-cyclodextrin,a-naphtholphthalein,7.0,298.0,-9.81,-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=c12,0.39,False
528,beta-cyclodextrin,coc1=cc2=nc(n3ccn(c(=o)c4=cc=co4)cc3)=nc(n)=c2c=c1oc,7.0,298.0,-9.04,-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,0.39,False
529,beta-cyclodextrin,chenodeoxycholate,7.0,298.0,-16.22,-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,0.37,False
530,beta-cyclodextrin,o=c(o)cnc1=cc=c([n+](=o)[o-])c=c1,6.0,298.0,-16.22,-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=c1,0.37,False
531,alpha-cyclodextrin,o=c(o)c=cc1=cc=cc=c1o,7.0,298.0,-12.23,-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,0.37,True
532,alpha-cyclodextrin,4-chlorobenzoic acid,7.0,298.0,-7.93,-8.3,0.0,"pendergast, d.d.; connors, k.a. bioorg. chem. 1985, 13, 150.",o=c(o)c1=cc=c(cl)c=c1,0.37,False
533,alpha-cyclodextrin,"3,5-dibromophenol",7.0,298.0,-8.77,-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)=c1,0.37,False
534,alpha-cyclodextrin,4-nitrobenzoic acid,7.0,298.0,-17.41,-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=c1,0.37,False
535,beta-cyclodextrin,pyridine,7.0,295.0,-8.62,-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=c1,0.36,False
536,alpha-cyclodextrin,3-bromobenzoic acid,7.0,298.0,-6.39,-6.03,0.0,"casu, b.; rava, l. ric. sci. 1966, 36, 733.",o=c(o)c1=cc=cc(br)=c1,0.36,False
537,alpha-cyclodextrin,propionic acid,7.0,298.0,-16.79,-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-],0.36,False
538,sulfobutylether-beta-cd,coc1=cc=c2c=c([c@h](c)c(=o)o)c=cc2=c1,7.0,298.0,-13.82,-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=c1,0.36,False
539,alpha-cyclodextrin,adiphenine,7.0,298.0,-7.25,-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=c1,0.36,False
540,beta-cyclodextrin,1-homoadamantanecarboxylic acid,7.0,298.0,-15.97,-16.33,0.0,"selvidge, l.a.; eftink, m.r. anal. biochem. 1986, 154, 400.",o=c([o-])c12cc3ccc(cc(c3)c1)c2,0.36,False
541,alpha-cyclodextrin,cc(=o)nc(cc(c)(c)sn=o)c(=o)o,7.0,298.0,-13.85,-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,0.35,False
542,alpha-cyclodextrin,ccccccccccccn,7.0,298.0,-19.5,-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,0.35,False
543,beta-cyclodextrin,d-ribose,7.0,298.0,-11.47,-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,0.33,True
544,alpha-cyclodextrin,o=c(o)cc1=cc=cc2=cc=cc=c12,7.2,298.0,-19.97,-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=c12,0.33,False
545,alpha-cyclodextrin,4-nitrophenolate,9.5,298.0,-14.33,-14.0,0.0," harrison, j. c.; eftink, m. r. biopolymers 1982, 21, 1153-1166.",o=[n+]([o-])c1=cc=c([o-])c=c1,0.33,False
546,beta-cyclodextrin,3-nitrophenol,7.0,298.0,-12.6,-12.93,0.0,"osa, t.; matsue, t.; fujihara, m. heterocycles 1977, 6, 1833.",o=[n+]([o-])c1=cc=cc([o-])=c1,0.33,False
547,alpha-cyclodextrin,methyl trans-cinnamate,7.0,298.0,-15.33,-15.0,0.0,"rosanske, t.w.; connors, k.a. j. pharm. sci. 1980, 69, 564.",coc(=o)/c=c/c1=cc=cc=c1,0.33,False
548,beta-cyclodextrin,cc(c)(c)oc(=o)n[c@h](co)c(=o)o,7.0,298.0,-20.97,-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,0.33,True
549,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,-12.2,-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,0.33,False
550,beta-cyclodextrin,o=s(=o)(o)c1=cc=c2c=cc=cc2=c1,7.0,296.0,-13.77,-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=c1,0.33,False
551,alpha-cyclodextrin,malonic acid,7.0,298.0,-12.68,-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,0.32,False
552,beta-cyclodextrin,phloridzin,7.0,298.0,-6.86,-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,0.31,True
553,beta-cyclodextrin,4-iodophenyl acetate,7.0,298.0,-10.32,-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=c1,0.31,False
554,alpha-cyclodextrin,"1,4-diacetylbenzene",7.0,298.0,-10.44,-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=c1,0.31,False
555,hp-beta-cd,cc1=cnc2=cc=cc=c12,7.0,295.0,-10.91,-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=c12,0.31,False
556,alpha-cyclodextrin,2-octanol,7.0,298.0,-8.24,-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,0.3,False
557,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,-13.2,-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=c12,0.3,False
558,alpha-cyclodextrin,"3,5-dimethyl-4-hydroxybenzoic acid",7.0,298.0,-6.96,-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-],0.3,False
559,alpha-cyclodextrin,triamcinolone acetonide,7.0,298.0,-15.29,-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)o1,0.29,True
560,beta-cyclodextrin,2-methoxycinnamic acid,7.0,298.0,-19.28,-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,0.29,True
561,hp-beta-cd,ccoc(=o)c(c)(c)oc1=cc=c(cl)c=c1,7.0,298.0,-23.23,-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=c1,0.28,False
562,beta-cyclodextrin,n-(3-methoxyphenyl)anthranilic acid,7.0,298.0,-16.0,-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)=c1,0.28,False
563,beta-cyclodextrin,o=c(o)ccc1ccccc1,7.0,298.0,-15.84,-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)ccc1ccccc1,0.27,False
564,beta-cyclodextrin,2-chloronitrobenzene,7.0,298.0,-13.16,-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
565,beta-cyclodextrin,bdbm36068,6.9,298.0,-12.97,-12.7,0.0,j am chem soc 122: 4418-35 (2000),cc1(c)c2cc[c@@]1(cs(=o)(=o)[o-])c(=o)c2,0.27,True
566,gamma-cyclodextrin,nc1=cc=c(s(=o)(=o)o)c2=cc=cc=c12,7.0,298.0,-18.19,-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=c12,0.27,False
567,alpha-cyclodextrin,cn(c)c1=cc=cc=c1,7.0,298.0,-12.51,-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=c1,0.27,False
568,beta-cyclodextrin,oc1=cc=cc(i)=c1,7.0,296.0,-9.46,-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)=c1,0.26,False
569,hp-beta-cd,cccccccccccc,7.0,298.0,-23.25,-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,0.26,False
570,beta-cyclodextrin,benzyl chloride,7.0,298.0,-10.7,-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=c1,0.25,False
571,beta-cyclodextrin,o=c(o)c1=cc=cc=c1c1=c2c=cc(=o)c=c2oc2=cc(o)=cc=c12,7.0,298.0,-14.06,-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=c12,0.25,False
572,alpha-cyclodextrin,cis-ocimene,7.0,298.0,-10.05,-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,0.25,True
573,beta-cyclodextrin,ccccccccccoc(=o)c(cc(=o)o)s(=o)(=o)o,7.0,298.0,-7.99,-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,0.25,False
574,alpha-cyclodextrin,oxazepam,7.0,298.0,-15.65,-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,0.25,False
575,alpha-cyclodextrin,"(1s,2s)-(+)-pseudoephedrine",5.0,298.0,-15.83,-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=c1,0.25,True
576,hp-beta-cd,coc(=o)c1=cc=c(o)c=c1,7.4,298.0,-11.51,-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=c1,0.25,False
577,alpha-cyclodextrin,2-nitrobenzoic acid,7.0,298.0,-10.04,-9.8,0.0,"casu, b.; rava, l. ric. sci. 1966, 36, 733.",o=c(o)c1=cc=cc=c1[n+](=o)[o-],0.24,False
578,beta-cyclodextrin,bdbm36087,6.9,298.0,-8.98,-8.74,0.0,j am chem soc 122: 4418-35 (2000),coc(=o)[c@h](o)c1=cc=cc=c1,0.24,True
579,alpha-cyclodextrin,anisole,7.0,298.0,-17.87,-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=c1,0.23,False
580,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,-13.81,-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,0.22,False
581,hp-beta-cd,cc1oc(n2c=nc3=c(n)n=cn=c32)c(o)c1o,7.0,298.0,-9.6,-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,0.22,False
582,gamma-cyclodextrin,menadione,7.0,298.0,-9.71,-9.93,0.0,"lengyel, m.t.; szejtli, j. j. inclusion phenom. 1985, 3, 1.",cc1=cc(=o)c2=cc=cc=c2c1=o,0.22,False
583,beta-cyclodextrin,bdbm36176,6.9,298.0,-5.18,-5.4,0.0,j am chem soc 124: 12361-71 (2002),oc1cccc1,0.22,False
584,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,-13.01,-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,0.21,True
585,beta-cyclodextrin,c=ccc1=cc=cc=c1n,7.0,295.0,-10.42,-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,0.21,False
586,beta-cyclodextrin,ketoprofen,7.0,298.0,-19.02,-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)=c1,0.21,False
587,alpha-cyclodextrin,aspirin,7.0,298.0,-18.39,-18.6,0.0,"lach, j.l.; cohen, j. j. pharm. sci. 1963, 52, 137.",cc(=o)oc1=cc=cc=c1c(=o)o,0.21,False
588,"2,6-di-o-methyl-beta-cyclodextrin",occc1=cc=c(o)c=c1,7.0,298.0,-7.68,-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=c1,0.21,False
589,alpha-cyclodextrin,progesterone,7.0,298.0,-14.97,-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,0.21,True
590,beta-cyclodextrin,bdbm36102,6.9,298.0,-10.39,-10.6,0.0,j am chem soc 122: 4418-35 (2000),o=c([o-])[c@h](o)cc1=cc=cc=c1,0.21,False
591,alpha-cyclodextrin,bromobenzene,7.0,298.0,-13.53,-13.33,0.0,"takuma, t.; deguchi, t.; sanemasa, i. bull. chem. soc. jpn. 1990, 63, 1246.",brc1=cc=cc=c1,0.2,False
592,beta-cyclodextrin,naphthalene,7.0,298.0,-11.29,-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=c1,0.2,False
593,beta-cyclodextrin,cn(c)ccc=c1c2=cc=cc=c2coc2=cc=cc=c12,7.0,298.0,-11.89,-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=c12,0.2,True
594,beta-cyclodextrin,benoxaprofen,7.0,298.0,-13.07,-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=c1,0.2,False
595,alpha-cyclodextrin,betamethasone 17-valerate,7.0,298.0,-8.3,-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,0.2,False
596,alpha-cyclodextrin,n[c@@h](cc1=cc=cc=c1)c(=o)o,7.4,296.0,-18.99,-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,0.19,False
597,gamma-cyclodextrin,ellipticine,7.0,298.0,-11.77,-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=c12,0.19,False
598,alpha-cyclodextrin,putrescine,7.0,295.0,-17.21,-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,0.19,False
599,alpha-cyclodextrin,cc(=o)oc1=cc=c(c(=o)o)c=c1[n+](=o)[o-],7.0,298.0,-12.07,-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-],0.19,False
600,alpha-cyclodextrin,l-phenylalanine,7.4,298.0,-14.14,-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,0.19,False
601,alpha-cyclodextrin,bdbm36197,6.9,298.0,-13.59,-13.41,0.0,j phys chem b 101: 87-100 (1997),c=cccccc(=o)[o-],0.18,False
602,alpha-cyclodextrin,1-naphthaleneacetate,7.2,298.0,-18.84,-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=c12,0.18,False
603,alpha-cyclodextrin,cccccco,5.5,298.0,-14.33,-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,0.18,False
604,hp-beta-cd,carvacrol,7.0,298.0,-16.68,-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,0.18,False
605,beta-cyclodextrin,nc1=nc=nc2=c1n=cn2c1oc(co)cc1o,7.0,298.0,-14.33,-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,0.18,False
606,gamma-cyclodextrin,bdbm50043797,6.9,298.0,-13.89,-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=c1,0.18,True
607,beta-cyclodextrin,4-nitroaniline,7.0,298.0,-9.26,-9.08,0.0,"buvari, a.; barcza, l. j. chem. soc., perkin trans. 2 1988, 543.",[nh3+]c1=cc=c([n+](=o)[o-])c=c1,0.18,False
608,beta-cyclodextrin,bdbm36194,6.9,298.0,-10.42,-10.6,0.0,j phys chem b 101: 87-100 (1997),oc1ccccccc1,0.18,False
609,"acetyl-beta-cyclodextrin, monoacetyl-beta-cyclodextrin",cc1=cc=c(c)c(c)=c1,7.0,298.0,-13.3,-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)=c1,0.17,False
610,beta-cyclodextrin sulfate,coc(=o)[c@h](cc1=cc=cc=c1)nc(=o)[c@@h](n)cc(=o)o,7.0,298.0,-17.35,-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,0.17,True
611,beta-cyclodextrin,cc1=cc=cc(c)=c1nc(=o)c1ccccn1c,7.0,298.0,-16.45,-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,0.17,False
612,alpha-cyclodextrin,bdbm36194,6.9,298.0,-13.16,-13.33,0.0,j phys chem b 101: 87-100 (1997),oc1ccccccc1,0.17,False
613,beta-cyclodextrin,taurocholate,7.0,298.0,-6.54,-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,0.16,False
614,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,-17.21,-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=c12,0.16,False
615,beta-cyclodextrin,pyrazine-2-carboxylic acid,7.0,298.0,-6.86,-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=n1,0.16,False
616,beta-cyclodextrin,bdbm36191,6.9,298.0,-13.66,-13.5,0.0,j phys chem b 101: 87-100 (1997),c[c@@h]1cccc[c@h]1o,0.16,True
617,beta-cyclodextrin,maprotilin,7.0,298.0,-15.18,-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=c12,0.16,False
618,beta-cyclodextrin,phenol,7.0,295.0,-15.03,-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=c1,0.16,False
619,gamma-cyclodextrin,cis-ocimene,7.0,298.0,-12.77,-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,0.15,True
620,alpha-cyclodextrin,"methyl 3,4-dihydroxybenzoate",7.0,298.0,-10.42,-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)=c1,0.15,False
621,beta-cyclodextrin,pyronine b,7.0,298.0,-7.15,-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=c1,0.15,False
622,beta-cyclodextrin,3-fluorophenol,7.0,298.0,-16.08,-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)=c1,0.15,False
623,beta-cyclodextrin,4-methylbenzophenone,7.0,298.0,-14.95,-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=c1,0.15,False
624,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,-6.18,-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=c12,0.14,False
625,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,-9.79,-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-])=c1,0.14,True
626,alpha-cyclodextrin,3-nitroaniline,7.0,298.0,-14.36,-14.5,0.0," harata, k. bioorg. chem. 1981, 10, 255-265.",nc1=cc=cc([n+](=o)[o-])=c1,0.14,False
627,beta-cyclodextrin,ephedrine,7.0,298.0,-10.79,-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=c1,0.13,False
628,beta-cyclodextrin,cc(c)(co)[n+](o)=cccc1=cc=cc=c1,7.0,298.0,-14.36,-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=c1,0.13,False
629,beta-cyclodextrin,1-naphthaleneacetate,7.0,298.0,-14.85,-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=c12,0.13,False
630,beta-cyclodextrin,n[c@@](cc(=o)o)(cc1=cc=cc=c1)nc=o,6.9,298.0,-7.15,-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,0.13,True
631,beta-cyclodextrin,oc1ccccc1,7.0,300.0,-10.3,-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",oc1ccccc1,0.13,False
632,beta-cyclodextrin,c1=cc=c(c2=cc=nc=c2)c=c1,7.0,298.0,-17.3,-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=c1,0.12,False
633,beta-cyclodextrin,bdbm36092,6.9,298.0,-11.42,-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,0.12,True
634,gamma-cyclodextrin,carvacrol,7.0,298.0,-8.47,-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,0.12,False
635,beta-cyclodextrin,chlorcyclizine,7.0,298.0,-12.22,-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)cc1,0.11,False
636,beta-cyclodextrin,cn1c(c(=o)nc2=cc=cc=n2)=c(o)c2=cc=cc=c2s1(=o)=o,6.0,298.0,-12.87,-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,0.11,False
637,"2,6-di-o-methyl-beta-cyclodextrin",o=c(o)c1=cc2=cc=cc=c2c=c1o,5.5,298.0,-17.65,-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,0.11,False
638,beta-cyclodextrin,o=c1c2=cc=cc=c2c2=cc=cc=c12,7.0,298.0,-14.36,-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=c12,0.11,False
639,alpha-cyclodextrin,ncc(=o)n[c@@h](cc1=cc=cc=c1)c(=o)o,7.4,296.0,-15.6,-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,0.1,True
640,beta-cyclodextrin,ncc(=o)n[c@@h](cc1=cc=cc=c1)c(=o)o,7.4,296.0,-7.47,-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,0.1,True
641,alpha-cyclodextrin,bdbm36015,6.9,297.9,-12.87,-12.97,0.0,j am chem soc 117: 8830-40 (1995),c[nh2+][c@h](c)[c@@h](o)c1=cc=cc=c1,0.1,True
642,alpha-cyclodextrin,cinnamaldehyde,7.0,298.0,-12.9,-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=c1,0.1,False
643,alpha-cyclodextrin,3-methyl-1-butanol,7.0,298.0,-14.4,-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,0.1,False
644,sulfobutylether-beta-cd,o=c(o)c1=cc=cc=c1nc1=cc=cc=c1,7.0,298.0,-14.69,-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=c1,0.1,False
645,sulfobutylether-beta-cd,cc(c(=o)o)c1=cc=cc(c(=o)c2=cc=cc=c2)=c1,7.0,298.0,-19.93,-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)=c1,0.09,False
646,beta-cyclodextrin,bdbm36111,6.9,298.0,-12.89,-12.8,0.0,j am chem soc 122: 4418-35 (2000),occcbr,0.09,False
647,beta-cyclodextrin,bdbm36135,6.9,298.0,-11.09,-11.0,0.0,j am chem soc 124: 813-26 (2002),cc1=cc=c(c(=o)[o-])c=c1,0.09,False
648,beta-cyclodextrin,c(=nn=cc1=cc=nc=c1)c1=cc=nc=c1,7.0,298.0,-11.13,-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=c1,0.09,False
649,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,-14.26,-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,0.09,False
650,beta-cyclodextrin,bdbm50216627,7.0,303.1,-14.99,-14.9,0.0,j phys chem b 109: 9719-26 (2005),cc(n)c12cc3cc(cc(c3)c1)c2,0.09,False
651,beta-cyclodextrin,2-naphthol,7.0,298.0,-11.21,-11.3,0.0,"pitchumani, k.; vellayappan, m. j. inclusion phenom. 1993, 14, 157.",[o-]c1=cc=c2c=cc=cc2=c1,0.09,False
652,alpha-cyclodextrin,dodecylammonium,7.0,298.0,-11.89,-11.8,0.0,"satake, i.; ikenoue, t.; takeshita, t.; hayakawa, k.; maeda, t. bull. chem. soc. jpn. 1985, 58, 2746.",cccccccccccc[nh3+],0.09,False
653,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,-11.48,-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=c1,0.09,False
654,beta-cyclodextrin,bdbm36041,6.9,298.0,-11.89,-11.8,0.0,j am chem soc 122: 4418-35 (2000),c1=cc=c(coc[c@h]2co2)c=c1,0.09,True
655,carboxymethyl-beta-cyclodextrin,phenol,4.5,295.0,-18.94,-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=c1,0.09,False
656,hydroxypropyl gamma-cyclodextrin,cc(=o)c=cc1=c(c)cccc1(c)c,7.0,298.0,-13.44,-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,0.09,False
657,"2,6-di-o-methyl-beta-cyclodextrin",ccc1=cc=c(o)c=c1,7.0,298.0,-14.64,-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=c1,0.08,False
658,alpha-cyclodextrin,cc(o)c(=o)o,7.0,295.0,-10.23,-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,0.08,False
659,beta-cyclodextrin,bdbm36150,7.2,298.0,-11.23,-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=c1,0.07,False
660,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,-18.05,-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=c12,0.07,False
661,hp-beta-cd,methyl heptine carbonate,7.0,298.0,-10.63,-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,0.07,False
662,gamma-cyclodextrin,c1=cc=cc=c1,7.0,298.0,-8.81,-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=c1,0.07,False
663,beta-cyclodextrin,p-tolyl acetate,7.0,298.0,-9.08,-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=c1,0.06,False
664,hp-beta-cd,beta-pinene,7.0,298.0,-13.07,-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,0.06,False
665,alpha-cyclodextrin,bdbm50043820,6.9,298.0,-12.96,-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,0.06,True
666,beta-cyclodextrin,4-aminophthalimide,7.0,298.0,-9.33,-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=c1,0.05,False
667,beta-cyclodextrin,bdbm36012,6.9,297.9,-12.05,-12.0,0.0,j am chem soc 117: 8830-40 (1995),coc1=cc=c(oc)c(cc[nh3+])=c1,0.05,False
668,alpha-cyclodextrin,"1,4-dihydroxybenzene",7.0,298.0,-8.33,-8.38,0.0,"siimer, e.; kõbu, m.; kurvitis, m. thermochim. acta 1990, 170, 89.",oc1=cc=c(o)c=c1,0.05,False
669,beta-cyclodextrin,"3,4-dihydroxycinnamic acid",7.0,298.0,-13.79,-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)=c1,0.05,True
670,beta-cyclodextrin,gamma-terpinene,7.0,298.0,-8.21,-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)=cc1,0.05,False
671,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,-12.58,-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=c12,0.04,False
672,alpha-cyclodextrin,methyl 4-hydroxybenzoate,7.0,298.0,-20.96,-21.0,0.0,"lach, j.l.; cohen, j. j. pharm. sci. 1963, 52, 137.",coc(=o)c1=cc=c(o)c=c1,0.04,False
673,alpha-cyclodextrin,carbon tetrachloride,7.0,298.0,-13.86,-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,0.04,False
674,gamma-cyclodextrin,2-chloro-4-[(4-hydroxyphenyl)azo]benzoate,7.0,298.0,-15.14,-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,0.03,False
675,beta-cyclodextrin,hydroquinone,7.0,298.0,-14.08,-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=c1,0.03,False
676,beta-cyclodextrin,n[c@@h](cc1=cc=cc=c1)c(=o)o,7.6,300.0,-12.42,-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,0.02,False
677,alpha-cyclodextrin,ccn(cc)c1=cc=c([n+](=o)[o-])c=c1,6.0,298.0,-14.52,-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=c1,0.02,False
678,hp-beta-cd,cccc(c(=o)occn(cc)cc)(c1=cc=cc=c1)c1=cc=cc=c1,7.0,298.0,-22.49,-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=c1,0.02,False
679,sulfobutylether-beta-cd,c1=cc=c(c2=cc=cc=c2)c=c1,7.0,298.0,-12.3,-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=c1,0.02,False
680,sulfobutylether-beta-cd,ccoc(=o)c1=cc=c(o)c=c1,7.0,298.0,-6.76,-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=c1,0.02,False
681,beta-cyclodextrin sulfate,c[c@@h](nc(=o)[c@h](n)cc1=cc=cc=c1)c(=o)o,7.0,298.0,-13.76,-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,0.02,True
682,beta-cyclodextrin,cccccc(=o)oc1=cc=c(c(=o)o)c=c1[n+](=o)[o-],7.0,298.0,-16.54,-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-],0.01,False
683,beta-cyclodextrin,cccccc[c@@h](c)oc(=o)oc1=cc=c([n+](=o)[o-])c=c1,7.0,298.0,-12.16,-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=c1,0.01,True
684,beta-cyclodextrin,bdbm36046,6.9,298.0,-10.39,-10.4,0.0,j am chem soc 122: 4418-35 (2000),oc[c@h](o)[c@h](co)occ1=cc=cc=c1,0.01,True
685,beta-cyclodextrin,"methyl 2,3,4-trihydroxybenzoate",7.0,298.0,-13.51,-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,0.01,False
686,alpha-cyclodextrin,3-[(4-hydroxyphenyl)azo]benzoate,7.0,298.0,-11.59,-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)=c1,0.01,False
687,alpha-cyclodextrin,trans-2-hydroxycinnamic acid,1.6,298.0,-7.03,-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,0.01,False
688,alpha-cyclodextrin,5-ethyl-5-n-butylbarbituric acid,7.0,298.0,-6.8,-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,0.01,False
689,beta-cyclodextrin,4-dimethylaminocinnamic acid,7.0,298.0,-14.14,-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=c1,0.01,False
690,gamma-cyclodextrin,cn1c(=o)sc2=cc([c@@h](c3=cc=cc=c3)n3c=cn=c3)=cc=c21,7.0,302.0,-9.98,-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=c21,0.01,False
691,beta-cyclodextrin,prednisolone acetate,7.0,298.0,-11.41,-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,0.0,False