MUG '98 - Weininger - clogp4 - example2

CLOGP
Calculation of hydrophobicity as Log P(o/w)


+-----------------------------------------------------------------------------+
|  SMILES: CC(C(=O)Cl)c1ccc(cc1)N2Cc3ccccc3C2=O                               |
| ISOC-ID: AZ---------a-aaa-aa----Za-aaaaa-----                               |
| FRAG-ID: ___1__1_1____________2__________2__2                               |
| H-COUNT: 31___________11__11____2__1111______                               |
| RING  1: _____________________A_AA_____A_A___                               |
| RING  2: ________________________a_aaaaa_____                               |
| RING  3: ___________a_aaa_aa_________________                               |
+-----------------------------------------------------------------------------+

+----------+------+----------------------------------------+----------+-------+
|  Class   | Type |    Log(P) Contribution Description     |  Comment | Value |
+----------+------+----------------------------------------+----------+-------+
|FRAGMENT  | # 1  | --> ZC(Cl)=O                           |MISSING   |  0.000|
|FRAGMENT  | # 2  |    Amide                               |MEASURED  | -1.000|
|ISOLATING |CARBON|  3 Aliphatic isolating carbon(s)       |          |  0.585|
|ISOLATING |CARBON| 12 Aromatic isolating carbon(s)        |          |  1.560|
|EXFRAGMENT|BRANCH|  1 Non-halogen, polar group branch(es) | (Group)  | -0.220|
|EXFRAGMENT|HYDROG| 14 Hydrogen(s) on isolating carbons    |          |  3.178|
|EXFRAGMENT|BONDS |  2 chain and  1 alicyclic (net)        |(COMBINED)| -0.330|
+----------+------+----------------------------------------+----------+-------+
|RESULT    | v355 |INVALID due to missing fragment value   |  CLOGP   |  3.773|
+----------+------+----------------------------------------+----------+-------+

React: list of electronically active fragments
+---------+---------+----------+---------+---------+
| Frag No.| Ring No.|  type    |  sigma  |   rho   |
+---------+---------+----------+---------+---------+
|      2  |      2  | attached |   0.510 |   0.270 |
|      2  |      3  | attached |   0.000 |   0.000 |
+---------+---------+----------+---------+---------+

Pact:  list potential electronic activity
+----+----+--------+----+----+--------+----+-------+
|frag|ring| sigma  |frag|ring|  rho   |dist| value |
+----+----+--------+----+----+--------+----+-------+
+----+----+--------+----+----+--------+----+-------+

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