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1 - 9 of 9 search results for TALK:PC53 20 |u:www-jmg.ch.cam.ac.uk where 0 match all words and 9 match some words.

  1. Results that match 1 of 2 words

  2. https://www-jmg.ch.cam.ac.uk/data/solubility/s032.txt

    https://www-jmg.ch.cam.ac.uk/data/solubility/s032.txt
    15 Apr 2008: name SMILES InChI Acebutolol CC(C)NCC(O)COC1=C(C(C)=O)C=C(NC(CCC)=O)C=C1 ... 8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,

  3. https://www-jmg.ch.cam.ac.uk/data/solubility/s032probenecid.txt

    https://www-jmg.ch.cam.ac.uk/data/solubility/s032probenecid.txt
    5 Aug 2008: name SMILES InChI Acebutolol CC(C)NCC(O)COC1=C(C(C)=O)C=C(NC(CCC)=O)C=C1 ... 8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,

  4. S22-2005 data set: Results with infinite non-bonded cut-offs MM2* ...

    https://www-jmg.ch.cam.ac.uk/data/forcefield/summaryS22.pdf
    22 Jun 2008: 0.12 -0.92 -0.63 0.02 0.02 -0.13MUE 1.29 1.30 1.84 0.98 0.99 1.20 1.07 0.73 0.72 ... 70RMSE 2.37 2.37 2.87 1.19 1.20 1.53 1.44 0.93 0.93 0.78MixedME -2.16 -2.03 -1.67 0.66 0.67

  5. Announcement of a Competition to Predict Aqueous Solubility

    https://www-jmg.ch.cam.ac.uk/data/solubility/pss.doc
    3 Apr 2008: 20 Marbofloxacin. 21 Meclofenamic acid. 22 Naphthoic acid. 23 (1R, 2R)-(-)- Pseudoephedrine and enantiomer.

  6. 1 Intrinsic Aqueous Solubility Prediction Scoring Sheet Code Name ...

    https://www-jmg.ch.cam.ac.uk/data/solubility/pss.pdf
    3 Apr 2008: N. 20 Marbofloxacin. F. NO. N. N. O. N. OH. O.

  7. 100 data

    https://www-jmg.ch.cam.ac.uk/data/solubility/soldataswap.xls
    5 Aug 2008: 2. 0.15616. 20.3495. 0.871933. 747. 585.4. N(C)CCCC12c3c(C(c4ccccc14)CC2)cccc3. ... 26-27H,(H,19,22)(H,24,25)/b21-20+. sulfathiazole. 25.59.

  8. https://www-jmg.ch.cam.ac.uk/data/solubility/s100.txt

    https://www-jmg.ch.cam.ac.uk/data/solubility/s100.txt
    15 Apr 2008: 4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2) ... 20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)/t10-/m1/s1 orbifloxacin 25.09 No precipitation detected.

  9. JSCH2005

    https://www-jmg.ch.cam.ac.uk/data/forcefield/summaryJSCH2005.pdf
    6 Dec 2008: 2.55 2.77 3.20 3.20 3.31 1.93 1.79 2.92 2.93RMSE 3.30 3.42 3.11 4.42 4.42 4.49 ... 4.43 -3.99 -4.43 -4.81 -4.33 -3.69 -3.93MUE 10.45 10.45 10.45 4.66 4.23 4.79 4.85 4.20

  10. 100 data

    https://www-jmg.ch.cam.ac.uk/data/solubility/soldata.xls
    15 Apr 2008: 2. 0.15616. 20.3495. 0.871933. 747. 585.4. N(C)CCCC12c3c(C(c4ccccc14)CC2)cccc3. ... 26-27H,(H,19,22)(H,24,25)/b21-20+. sulfathiazole. 25.59.

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