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Announcement of a Competition to Predict Aqueous Solubility
https://www-jmg.ch.cam.ac.uk/data/solubility/pss.doc3 Apr 2008: 24 Probenecid. 25 Pyrimethamine. 26 Salicylic acid. 27 Sulfamerazine. 28 Sulfamethizole. -
1 Intrinsic Aqueous Solubility Prediction Scoring Sheet Code Name ...
https://www-jmg.ch.cam.ac.uk/data/solubility/pss.pdf3 Apr 2008: OH. O. 23 (1R, 2R)-(-)- Pseudoephedrine and enantiomer. NH. OH. 24 Probenecid. -
https://www-jmg.ch.cam.ac.uk/stuff/lactam/translactam_mm3_vacuo_mc.log
https://www-jmg.ch.cam.ac.uk/stuff/lactam/translactam_mm3_vacuo_mc.log26 Jul 2005: LT. 0.500E-01 CONF 1 E = 144.45 ( 0.033) rejected by structure 24 Minimization converged; gradient = 0.458E-01. ... LT. 0.500E-01 CONF 1 E = 144.45 ( 0.028) replaces structure 24 Minimization converged; gradient = 0.346E-01. -
https://www-jmg.ch.cam.ac.uk/stuff/lactam/transtbutyl_mm2_vacuo_mc.log
https://www-jmg.ch.cam.ac.uk/stuff/lactam/transtbutyl_mm2_vacuo_mc.log26 Jul 2005: LT. 0.500E-01 CONF 1 E = 84.44 ( 0.041) replaces structure 24 Minimization converged; gradient = 0.478E-01. ... E = 73.24 ( 0.170) rejected by structure 36 Minimization converged; gradient = 0.413E-01. -
https://www-jmg.ch.cam.ac.uk/stuff/lactam/translactam_amber_chcl3_mc.l…
https://www-jmg.ch.cam.ac.uk/stuff/lactam/translactam_amber_chcl3_mc.log26 Jul 2005: LT. 0.500E-01 CONF 1 E = -229.58 ( 0.049) rejected by structure 5 CONF 1 E = -217.85 ( 1.655) is unique and stored as structure 24 CONF 1 ... 096) rejected by structure 14 CONF 1 E = -217.88 ( 1.881) replaces structure 24 Minimization converged; gradient -
https://www-jmg.ch.cam.ac.uk/stuff/lactam/transtbutyl_amber_chcl3_mc.l…
https://www-jmg.ch.cam.ac.uk/stuff/lactam/transtbutyl_amber_chcl3_mc.log26 Jul 2005: LT. 0.500E-01 CONF 1 E = -209.88 ( 0.036) is unique and stored as structure 24 CONF 1 E = -225.45 ( 0.105) rejected by structure 15 CONF 1 ... LT. 0.500E-01 CONF 1 E = -230.49 ( 0.049) replaces structure 6 CONF 1 E = -227.24 ( 0.164) replaces structure -
https://www-jmg.ch.cam.ac.uk/stuff/lactam/transtbutyl_amber_vacuo_mc.l…
https://www-jmg.ch.cam.ac.uk/stuff/lactam/transtbutyl_amber_vacuo_mc.log26 Jul 2005: E = -174.05 ( 1.276) is unique and stored as structure 122 CONF 1 E = -180.24 ( 0.156) replaces structure 116 Minimization converged; gradient = 0.411E-01. ... LT. 0.500E-01 CONF 1 E = -174.24 ( 0.038) replaces structure 122 Minimization converged; -
https://www-jmg.ch.cam.ac.uk/stuff/lactam/translactam_mm3_chcl3_mc.log
https://www-jmg.ch.cam.ac.uk/stuff/lactam/translactam_mm3_chcl3_mc.log26 Jul 2005: structure 24 Minimization converged; gradient = 0.438E-01. ... LT. 0.500E-01 CONF 1 E = 89.33 ( 0.047) rejected by structure 6 CONF 1 E = 84.24 ( 0.453) rejected by structure 19 Minimization converged; gradient = -
https://www-jmg.ch.cam.ac.uk/stuff/lactam/transtbutyl_mm3_chcl3_mc.log
https://www-jmg.ch.cam.ac.uk/stuff/lactam/transtbutyl_mm3_chcl3_mc.log26 Jul 2005: 22 CONF 1 E = 99.22 ( 0.211) is unique and stored as structure 23 CONF 1 E = 111.45 ( 0.491) is unique and stored as structure 24 CONF 1 -
100 data
https://www-jmg.ch.cam.ac.uk/data/solubility/soldata.xls15 Apr 2008: 26-27H,(H,19,22)(H,24,25)/b21-20+. sulfathiazole. 25.59. ... b17-9-/t25-/m1/s1. sulindac_form_II. 24.83. 19. 0.15972. -
supinfS22
https://www-jmg.ch.cam.ac.uk/data/forcefield/supinfS22.pdf8 Jan 2009: shaped) 27.95 10.09 13.33 24.72 0.0873Phenol dimer 3.82 3.82 -25.78 33.42 0.3780. ... 10.09 13.50 24.54 0.0880Phenol dimer 3.82 3.82 -25.57 33.22 0.3990.
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