CLOGP Reference Manual

Copyright Notice

Copyright notice: This document is copyrighted © 1992-2011 by Daylight Chemical Information Systems, Inc. of Laguna Niguel, CA. Daylight explicitly grants permission to reproduce this document under the condition that it is reproduced in its entirety, including this notice. All other rights are reserved. The underlying program CLOGP is copyrighted (1988-2011) by Pomona College and BioByte, Inc. of Claremont, CA. All rights are reserved.

Table of Contents

1.1 Measurement and Past Use of Partition Coefficients
1.2 How to Understand CLOGP Calculations

2.1 Isolating Carbons
2.2 Polar Fragments
2.3 Intrinsic Values

2.3.1 Halogens
2.3.2 H-Polar Fragments
2.3.3 Ions
2.3.4 Unsaturations

3.1 Structural Factors

3.1.1 Bonds

3.1.1.1 Chain Bonds
3.1.1.2 Ring Bonds
3.1.1.3 Branch Bonds

3.1.2 Branching at Isolating Carbons

3.1.2.1 Chain Branch
3.1.2.2 Group Branch

3.2 Interaction Factors

3.2.1 Aliphatic Proximity (Measured Topologically)

3.2.1.1 Halogen vs. Halogen (X vs. X)
3.2.1.2 H-Polar vs. H-Polar (Y vs. Y)
3.2.1.3 Halogen vs. H-Polar (X vs. Y)

3.2.2 Electronic (through Pi-bonds)

3.2.2.1 Fragment Valence Type
3.2.2.2 Extension of Aromaticity
3.2.2.3 Sigma/Rho Fragment Interaction

3.2.3 Special Ortho

3.2.3.1 Crowding
3.2.3.2 Intra-Molecular Hydrogen Bonding

6.1 Interpretation of Output

6.1.1 Maps
6.1.2 Picture
6.1.3 Tabular Results

6.2 Examples of Anomalies

1. Introduction

The CLOGP EXAMPLES section contains example CLOGP calculations for a variety of chemicals and is designed as a companion to the CLOGP Reference Manual. An asterisk (*) appears in the CLOGP Reference Manual when one or more examples are provided in CLOGP Example Calculations to illustrate aspects of the CLOGP computation. Examples also demonstrate DEPICT (chemical depiction).

Funding for the development of CLOGP was provided by the U.S. Environmental Protection Agency through Cooperative Agreement No. 809295, and we wish to acknowledge the encouragement and support of the project officer, Dr. Gilman Veith of ERL-Duluth.

1.1 Measurement and Past Uses of Partition Coefficients

In principle, the measurement of the equilibrium concentration of solute in the octanol and water phases, after shaking in a separatory funnel, is very simple, and since good measured values are always to be preferred over calculated ones, it would seem that there should be little need for a procedure to calculate them. As it turns out, reliable shake-flask measurements are time-consuming and often difficult to make. The criteria for high reliability are: measurements over a 10-fold concentration range (with upper concentration no more than 75% of solubility or CMC, or no more than 5% of the aqueous phase, whichever is lower) and standard deviation of 0.03 or less in log terms. This often requires working at sub-micromolar concentrations, and so, with either UV spectrophotometry or gas chromatography, it means that the standard curves must be established with utmost care. Radiotracer methods seem well-suited for analyses at these low concentrations, but impurities as well as adsorption at phase boundaries (including container walls) can introduce significant errors.

HPLC procedures provide a way around this bottleneck(15,16) and can save time if there is a limited variety of structural types, and the log P values fall in the range of 0.5 to 4.0. Most HPLC procedures which are used to develop log P(ow) values do no use octanol and thus have to be referred to that system by standard curves which can be different depending on whether the solutes do or do not contain certain basic fragments, such as pyridine nitrogen. If the solutes do not absorb well in the UV, difficulties in detecting the elution time eliminates any advantage HPLC may have over the shake-flask method.

Procedures which employ filter probes (17) or solubility columns(18) speed up partition coefficient measurements by eliminating centrifugation as the means of phase separation. However, each has its own set of disadvantages and limit its acceptance as a method for establishing the standard values for a calculation procedure.

More efficient methods of measurement of octanol/water partition coefficients are certain to be developed in the future, but no conceivable 'breakthrough' is likely to eliminate the need for logP calculation. To put the problem in proper prospective, one need only imagine some dedicated synthetic chemist making all possible tri-substituted benzoic acids with the methods commonly available today. When finished, there would be five million analogs for which partition coefficients could be determined. And of course only by calculation is one going to have an estimate of hydrophobicity before synthesis.

The Pomona MedChem Project saw these and other arguments as reason enough to develop a method to calculate log P(ow) from structure by an additive-constitutive procedure. As it turns out, the 'constitutive' portion of the procedure was, by the very nature of the two competing solvation equilibria, very complex, and the manual method required considerable effort before it could be applied with confidence. It is the aim of the second-generation program, CLOGP, to take most of the routine calculation burden from the user but still encourage him to study the interplay of hydrophobic and polar solvation forces which can be so crucial to the design of bioactive chemicals.

1.2 How to Understand CLOGP Calculations

while the expression for Rekker's fragment system is:

The method developed by Pomona MedChem (21) follows Rekker's general formulation, but there are some important differences in the approach used to derive the actual working constants. Rekker used a 'reductionist' approach - deriving the constants for carbon and hydrogen as well as those for polar fragments from a statistical treatment of a large body of log P data which contained numerous interaction factors. Both the fragment values (f) and interaction factors (F) had to be identified and evaluated concurrently. Also, Rekker neglected to clearly define just what constitutes a fragment. Instead he provides a table in which the known constants can be found (see footnote). Rekker also treats all correction factors as some multiple of a 'Magic Number' (+0.28), but the selection of multiples was not made clear in his published work. Although his method gained some acceptance for manual calculation, we considered it too seriously flawed to serve as the basis for a computer method.

In order to construct a dependable, verifiable algorithm suitable for log P calculations used in developing QSAR at Pomona College, we first elected to clearly define what constitutes a fragment. Next we chose a 'constructionist' approach to evaluate them; that is, we accepted as axiomatic that the hydrophobic portions of solutes were those most 'hydrocarbon-like', and defined these carbons and hydrogen fragment values as being truly constant. We gave very heavy emphasis to the carefully-measured values for three solutes; molecular hydrogen, methane and ethane, because from these we could derive fragment constants for carbon and hydrogen, which would be free of obscuring interactions. For all hydrocarbon structures more complex than these, whose measured values were NOT the sum of fragment values, we attempted to define the difference in terms of universally-applicable correction factors. It appears that this approach has led not only to a workable algorithm, but has highlighted the importance of certain types of polar solvation forces which have received insufficient attention in the past.

The first attempt to reduce the 'Pomona Method' of log P calculation to computer algorithm was made in collaboration with Dr. Jack Chou and Dr. Peter Jurs of Pennsylvania State University (22). It was called CLOGP. A great deal was learned in the process of developing this first version, and it certainly established the real need for a 'stand-alone' program to make these calculations. Nevertheless, CLOGP was difficult to install and modify, and many well-known correction factors could not be implemented due to programming difficulties. In light of this experience, we deemed it essential to incorporate, in the second generation program, design features which would encourage its continuing evolution. To achieve that objective, the program had to be conceived as a 'modeling system' which could operate from one or more easily-revised 'value files'. As an example of the ease of updating, the largest fragment encountered to date is:

It took less than two minutes to enter it into the database and begin to use it in calculations.

A number of significant improvements have been made to CLOGP over the past few years. The most significant improvement is the ability to estimate a polar fragment value which has not appeared in a solute having a measure log P (oct). This type of estimation is designated as 'calculated'. If the fragment in question has appeared in a measured solute, but in a different bonding environment (e.g., aromatic attached when aliphatic attached is needed), the new 4.0 version allows for all extrapolations and designates the value as 'derived'. The methodology for the 'No Missing Fragments' algorithm is explained in more detail in ref. 23.

Earlier versions of CLOGP were able to assign corrections to polar fragments interacting over two Isolating Carbons (see Section 2. following). In the latest version, this distance has been extended to three I.C.s. A significant improvement in steroid calculations recognizes the unique contribution of polar groups at the 11 position as well as some long-range intramolecular hydrogen bonds. These and a few other minor improvements will be noted in the changed values in the CLOGP Example Calculations, 6.3 .

2. Fundamental Fragments

2.1. Isolating Carbons

In an earlier version of the manual calculation procedure (Ref. 21 p. 34) the Kekule structures for pyrimidine was considered; the earlier rule is now superceded. In coumarin, both rings are designated as aromatic, and the only carbon which is not isolating is the one in the carbonyl group, because it is doubly bonded to a hetero outside the ring.

Although the hydrophobic value of an I.C. is constant, several types must still be identified; the degree to which they delocalize electrons in any polar fragments attached to them has a great influence on overall log P. The types of I.C.s presently identified are listed below with appropriate symbols:

To be completely characterized, a polar fragment must have each of its 'valence bonds' designated with one of the above symbols (see section "Fragment Valence Types"). The numerical value of the fragment will increase roughly in the order 'A' to 'a', but must be experimentally determined for high reliability.

All hydrogens bonded to I.C.s are fragments. These two kinds of fundamental fragments are the most important members of the non-polar class. A comparison of their relative values (C = 0.2; H = 0.225) is a reminder that the measure of effective cavity size may not be as simple as using van der Waals radii or CPK models.

2.2. Polar Fragments

As will become evident in the following sections, polar fragments can interact in various ways. To quantitate this interaction it is necessary to define several types of polar fragments:

(A) X = any halogen, but for one type of interaction fluorine must be assigned to a special subclass,'F'. (B) Y = all non-X fragments; these are further subdivided according to:
sensitivity to halogen interaction as 'Y-1', 'Y-2', and 'Y-3' containing '-OH' or not.

2.3. Intrinsic Values

It takes more energy to form a cavity in water than in octanol. One would predict, therefore, that increasing the size of a solute would increase its log P. Other factors being equal, this appears to be the case. However, other features of the solute can partly or completely override the effect of its size.

Water is much more capable than is octanol of accommodating localized dipoles, and it contains, on a molar basis, more hydrogen bond accepting and donating groups. So it is these three factors -size, localized dipole strength, and H-bonding ability - which largely determine the sign and magnitude of any fragment value.

2.3.1 Halogens

2.3.2 H-Polar Fragments

2.3.3 Ions

2.3.4 Unsaturations

3. Correction Factors

3.1 Structural Factors

3.1.1 Bonds

The effect of all bonds within any fragment is taken care of by the fragment value, and so it is NOT necessary to keep track of them, NOR of any bonds to hydrogen. And, as explained below, it is convenient to allow for the bond effect in aromatic rings by including it in a special aromatic I.C. type, 'aromatic carbon'; therefore, aromatic bonds also are NOT given special attention.

Bonds which DO need to be identified are the following:

3.1.1.1 Chain bonds

3.1.1.2 Ring Bonds

3.1.1.3 Branch Bonds

A separate count of each of these bonds types must be made, and a negative correction applied. For chain bonds only, this correction applies to bonds AFTER the first in each chain. For example, there is no net bond correction for ethane but there is one for propane. This suggests that the correction accounts for flexing of the chain which is not possible in methane or ethane. 1,2-diethylbenzene gets only a net of two bond corrections, because each chain is counted separately. Also compatible with a 'flexing' hypothesis is the fact that the correction is greater for chains than for aliphatic rings.

As noted above, an isolated double bond is assigned a negative correction factor (-0.09). This factor actually becomes slightly positive if the double bonds are conjugated in a ring such as benzene. Since it is much more convenient to assign all bonds in large fused ring systems as aromatic type, rather than using the Kekule system of alternating doubles and singles, it is worthwhile to assign a special fragment value to an aromatic carbon and include all the necessary bonding effects therein. The value of aliphatic carbon is +0.20;the value for aromatic carbon which includes all bond effects associated with the aromatic ring system is +0.13.*

3.1.2 Branching at Isolating Carbons

3.1.2.1 Chain Branch

In CLOGP, the concept of branching was expanded, and now replaces the earlier use of the 'ring' cluster' correction(21). Fusion carbons in non-aromatic rings are considered as branched and given the same correction factor as chains; i.e., -0.13.* They are designated cluster branches.

3.1.2.2 Group Branch

If a fragment has more than two external(valence) bonds, it could be considered a branching point. However, in all cases except the 'Branched Fragments' noted above (t-amines and phosphate esters), the entire negative branching effect is included in the fragment value itself. Only in the case of the 'Branched Fragments' is the effect chain-length dependent.

3.2 Interaction Factors

3.2.1 Aliphatic Proximity (Measured Topologically)

3.2.1.1 Halogen vs. Halogen (X vs. X)

EQ on pg. 12

For the vicinal halogen correction, X-C-C-X, the bond between carbons must not be double.* The correction is evaluated by subtracting one from the number of halogens meeting the structural requirement and multiplying by the factor 0.28. (Again Rekker's Magic Constant pops up!)

3.2.1.2 H-Polar vs. H-Polar (Y vs. Y)

If one of the 'Y' fragments in a Y-C-Y interaction contains an -OH moiety (e.g. -NHOH, -COOH, or -OH itself), a greater proportion of the hydrophilic character of the pair is lost. The coefficient by which the fragment sum is multiplied increases from 0.32 to 0.42.*

If both the 'Y' fragments and the carbons of Y-C-C-Y are in a ring, the hydrophilicity loss is not as great as if they are all in a chain (coefficient 0.26 vs. 0.20).* If one 'Y' is a substituent on the ring while the other is in the ring, the correction coefficients are averaged (0.23).* If one of the carbons has two 'Y' fragments, the geminal correction is applied first; then, for the (Y-C-C,Y'Y'') correction, both pairings are calculated and averaged.* If both I.C.s have geminal 'Y' fragments, then the vicinal correction is not applicable.* (See penicillin in EXAMPLES).

3.2.1.3 Halogen vs. H-Polar (X vs. Y)

The CLOGP algorithm makes no separation of 'Y' types to make the X-C-C-Y correction, but needs to distinguish fluorine from the other 'X' halogens.*

3.2.2 Electronic (through Pi-bonds)

3.2.2.1 Fragment Valence Type

3.2.2.2 Extension of Aromaticity

3.2.2.3 Sigma/Rho Fragment Interaction

Fragments on different rings in an aromatic ring system interact with one another but the effect is attenuated.* If the two rings in the system are fused, as in 5-acetyl-1-naphthylamine, the 'intrinsic' effect is only half the sigma rho product just as it is in the biphenyl system such as in 4-(m-chlorophenyl)aniline.

One frequently encounters aromatic ring systems containing several fragments with rho and sigma values assigned, and the potential correction from all cross products of sigma/rho could be very large. Since these multiple effects are NOT additive, some scaling down procedure was indicated. The one chosen for CLOGP takes the following steps:

a) The full potential sigma/rho product for each possible interaction is calculated and placed in descending value order, AFTER considering if the fragment pair are on the same or separate rings.

b) Except for the sigma for a pyridine type nitrogen, each use of sigma or rho causes it to 'age'. The first interaction at the top of the list is entered at full potential because the current age of its sigma and rho components is 'zero' for each. Each use reduces the effective sigma or rho value to 1/2 its previous value, and so if each were at 'age 1', the increment to the correction would only be 1/4 as much as a 'fresh' interaction. The mechanics of this computation are best understood by looking at the detailed output of some complex structures. Two such examples are provided in the example section.*

3.2.3 Special Ortho

3.2.3.1 Crowding

If this explanation is valid, one would expect the correction to vary continuously up to a maximum characteristic of each fragment type. It was surprising, therefore, to find that the rather large data set used in the original evaluation of the 'negative ortho' effect (24) seemed to fit multiples of Rekker's Magic Constant(20). This is handled in CLOGP by assigning integers to a matrix which has generalized fragment types for coordinates.

More recent data provides many examples which do not support this 'quantized' correction. Nevertheless, it is being retained for the present because of simplicity and because its maximum is only 0.14.

3.2.3.2 Intra-Molecular Hydrogen Bonding

In terms of intramolecular H-bonding between aromatic ortho substituents, the octanol/water system appears to be sensitive to a very restricted class. The only clear-cut cases seem to result from a carbonyl group directly attached to the ring acting as acceptor, and a directly-attached -OH or -NH- acting as donor.* In all of the cases observed so far, the correction is very close to +0.63, and is stored in the same matrix used for the 'negative ortho' corrections. Thus the 'crowding' and H-bonding ortho effects never are applied simultaneously, but a sigma/rho correction cannot be added to either.

4. Summary

The current literature contains many examples of QSAR accompanied by calculations of hydrophobicity which have not been made according to a consistent application of the rules they purport to follow. This has caused some confusion and cast doubt upon the entire approach. Perhaps, if the use of CLOGP becomes more widespread, published calculations will become more comparable, especially if reference is made to the program version.

Any prediction of the future is risky, but, judging from the recent past, we can expect an increasing demand for logP(ow) values. It is inconceivable that CLOGP will be perfected to such an extent that it supplants partition coefficient measurement. The two methods should remain as they are now: mutually complimentary.

With the STARLIST module in CLOGP, the user will be able to check the calculated value against an acceptable measured value if the solute structure entered is one of over 4,000 contained in that special file which is limited to non-tautomeric structures measured at a pH where the neutral form predominates.

5. Bibliography

6. Example CLOGP Calculations

The examples are arranged according to the section number of the CLOGP Reference Manual text which deals with the main feature illustrated. Since some structures illustrate more than one feature, some of these "secondary features" are also indicated by section number in the output.

Please note that there is an upper limit of 255 characters on the input SMILES string.

6.1 Interpretation of Output

6.1.1 Maps

6.1.2 Picture

6.1.3 Tabular Results

Under Class one may find "SCREEN". This is further documented under the Description section of the CLOGP Reference Manual. For instance, it may note "possibly anomalous steroid". Under Type one may find the ring number for an Ortho interaction, for example, because there may be more than one ring on which such a correction might potentially be applicable. Under Description one finds (ZW-) or (ZW+) after the name of each fragment which can participate in zwitterion formation. However, only when strong enough pairs are present is the correction actually entered (near the bottom of the table). A sulfonic acid is strong enough even if both it and the amine are aromatic; for a carboxylic acid, both it and the amine must be aliphatic. Under "Comment" column the "CLOGP=#" is the version number of the Biobyte algorithm that is being used in the calculation, e.g. CLOGP=3.05. The calculated CLOGP appears in the "Value" column.

6.2 Examples of Anomalies

Adenosine, like 84 other measured purine nucleosides, is underpredicted by CLOGP. There is good evidence that this is due to a long-range intramolecular hydrogen bond between the 5'OH and N3 of the purine. A paper documenting this effect has been submitted for publication, and it is planned to include this correcting in upcoming versions of CLOGP. Cortisone acetate is now well predicted with the special steroid correction factors. Chain overlap is a very difficult situation to identify. The earlier attempt to account for it as a 'Fragment Branch' correction has been abandoned.

7. Appendix - Example Calculations

SMILES: CCBr ATOM #: 123. ISOC-ID: AA.. FRAG-ID: ..1. H-COUNT: 32.. ethylbromide 2.3.1.
Class	Type	Log(P) Contribution Description	Comment	Value
Fragment Carbon ExFragment ExFragment	# 1 Hydrog Bonds	Bromide [A] 2 aliphatic isolating carbons 5 hydrogens on isolating carbons 1 chain and 0 alicyclic (net)	Measured - - -	0.200 0.390 1.135 -0.120
RESULT	DB=17	All fragments measured	CLOGP=4.01	1.605
logPstar = 1.61

SMILES: BrCc1ccccc1 ATOM #: 1.23.45678. ISOC-ID: ..Za.aaaaa. FRAG-ID: 1.......... H-COUNT: ..2..11111. RING 1: ...a.aaaaa. benzylbromide 2.3.1.
Class	Type	Log(P) Contribution Description	Comment	Value
Fragment Carbon Carbon ExFragment ExFragment	# 1 Hydrog Bonds	Bromide [Z] 1 aliphatic isolating carbon 6 aromatic isolating carbons 7 hydrogens on isolating carbons 1 chain and 0 alicyclic (net)	Measured - - - -	0.480 0.195 0.780 1.589 -0.120
RESULT	DB=17	All fragments measured	CLOGP=4.01	2.924
logPstar = 2.92

SMILES: BrC=C ATOM #: 1.2.3 ISOC-ID: ..V.V FRAG-ID: 1.... H-COUNT: ..1.2 vinyl bromide 2.3.1.
Class	Type	Log(P) Contribution Description	Comment	Value
Fragment Carbon ExFragment ExFragment ExFragment	# 1 Hydrog Bonds Mbonds	Bromide [V] 2 aliphatic isolating carbons 3 hydrogens on isolating carbons 1 chain and 0 alicyclic (net) 1 double, 0 triple (isolated bond)	Measured - - - -	0.690 0.390 0.681 -0.120 -0.030
RESULT	DB=17	All fragments measured	CLOGP=4.01	1.611
logPstar = 1.57

SMILES: Brc1ccccc1 ATOM #: 1.2.34567. ISOC-ID: ..a.aaaaa. FRAG-ID: 1......... H-COUNT: ....11111. RING 1: ..a.aaaaa. bromobenzene 2.3.1.
Class	Type	Log(P) Contribution Description	Comment	Value
Fragment Carbon ExFragment	# 1 Hydrog	Bromide [a] 6 aromatic isolating carbons 5 hydrogens on isolating carbons	Measured - -	1.090 0.780 1.135
RESULT	DB=17	All fragments measured	CLOGP=4.01	3.005
logPstar = 2.99

SMILES: NC(Cc1ccccc1)C(O)=O ATOM #: 12.34.56789..0.1..2 ISOC-ID: ...Za.aaaaa........ FRAG-ID: 11...........1.1..1 H-COUNT: 21.2..11111....1... RING 1: ....a.aaaaa........ phenylalanine 2.3.3.
Class	Type	Log(P) Contribution Description	Comment	Value
Fragment Carbon Carbon ExFragment ExFragment	# 1 Hydrog Bonds	carboxy ZW(+), primary amine ZW(-) [Z] 1 aliphatic isolating carbon 6 aromatic isolating carbons 7 hydrogens on isolating carbons 1 chain and 0 alicyclic (net)	Measured - - - -	-4.000 0.195 0.780 1.589 -0.120
RESULT	DB=17	All fragments measured	CLOGP=4.01	-1.556
logPstar = -1.52

SMILES: C=C ATOM #: 1.2 ISOC-ID: V.V FRAG-ID: ... H-COUNT: 2.2 ethylene 2.3.4.
Class	Type	Log(P) Contribution Description	Comment	Value
Carbon ExFragment ExFragment	Hydrog Mbonds	2 aliphatic isolating carbons 4 hydrogens on isolating carbons 1 double, 0 triple (isolated bond)	- - -	0.390 0.908 -0.030
RESULT	DB=17	All fragments measured	CLOGP=4.01	1.268
logPstar = 1.13

SMILES: C=CC=C ATOM #: 1.23.4 ISOC-ID: V.VV.V FRAG-ID: ...... H-COUNT: 2.11.2 1,3-butadiene 2.3.4.
Class	Type	Log(P) Contribution Description	Comment	Value
Carbon ExFragment ExFragment	Hydrog Bonds	4 aliphatic isolating carbons 6 hydrogens on isolating carbons 2 chain and 0 alicyclic (net)	- - -	0.780 1.362 -0.240
RESULT	DB=17	All fragments measured	CLOGP=4.01	1.902
logPstar = 1.99

SMILES: CCCC ATOM #: 1234 ISOC-ID: AAAA FRAG-ID: .... H-COUNT: 3223 butane 3.1.1.1.
Class	Type	Log(P) Contribution Description	Comment	Value
Carbon ExFragment ExFragment	Hydrog Bonds	4 aliphatic isolating carbons 10 hydrogens on isolating carbons 2 chain and 0 alicyclic (net)	- - -	0.780 2.270 -0.240
RESULT	DB=17	All fragments measured	CLOGP=4.01	2.810
logPstar = 2.89

SMILES: CCOCC ATOM #: 12345 ISOC-ID: AA.AA FRAG-ID: ..1.. H-COUNT: 32.23 ethyl ether 3.1.1.1.
Class	Type	Log(P) Contribution Description	Comment	Value
Fragment Carbon ExFragment ExFragment	# 1 Hydrog Bonds	Ether [AA] 4 aliphatic isolating carbons 10 hydrogens on isolating carbons 3 chain and 0 alicyclic (net)	Measured - - -	-1.820 0.780 2.270 -0.360
RESULT	DB=17	All fragments measured	CLOGP=4.01	0.870
logPstar = 0.89

SMILES: C1CCCCC1 ATOM #: 1.23456. ISOC-ID: A.AAAAA. FRAG-ID: ........ H-COUNT: 2.22222. RING 1: A.AAAAA. cyclohexane 3.1.1.2.
Class	Type	Log(P) Contribution Description	Comment	Value
Carbon ExFragment ExFragment	Hydrog Bonds	6 aliphatic isolating carbons 12 hydrogens on isolating carbons 0 chain and 6 alicyclic (net)	- - -	1.170 2.724 -0.540
RESULT	DB=17	All fragments measured	CLOGP=4.01	3.354
logPstar = 3.44

SMILES: C1CCOC1 ATOM #: 1.2345. ISOC-ID: A.AR.R. FRAG-ID: ....1.. H-COUNT: 2.22.2. RING 1: A.AAAA. tetrahydropyran 3.1.1.2.
Class	Type	Log(P) Contribution Description	Comment	Value
Fragment OrthoEther Carbon ExFragment ExFragment	# 1 Hydrog Bonds	Ether [RR] Ether in a 5-member ring 4 aliphatic isolating carbons 8 hydrogens on isolating carbons 0 chain and 5 alicyclic (net)	Measured - - - -	-1.750 0.130 0.780 1.816 -0.450
RESULT	DB=17	All fragments measured	CLOGP=4.01	0.526
logPstar = 0.47

SMILES: CCN(CC)CC ATOM #: 123.45.67 ISOC-ID: AA..AA.AA FRAG-ID: ..1...... H-COUNT: 32..23.23 triethylamine 3.1.1.3.
Class	Type	Log(P) Contribution Description	Comment	Value
Fragment Carbon ExFragment ExFragment	# 1 Hydrog Bonds	Tertiary Amine [AAA] 6 aliphatic isolating carbons 15 hydrogens on isolating carbons 5 chain and 0 alicyclic (net)	Measured - - -	-2.370 1.170 3.405 -0.600
RESULT	DB=17	All fragments measured	CLOGP=4.01	1.605
logPstar = 1.45

SMILES: CCOP(=O)(OCC)OCC ATOM #: 1234..5..678.901 ISOC-ID: AA........AA..AA FRAG-ID: ..11..1..1...1.. H-COUNT: 32........23..23 triethylphosphate 3.1.1.3.
Class	Type	Log(P) Contribution Description	Comment	Value
Fragment Carbon ExFragment ExFragment Fragbranch	# 1 Hydrog Bonds Frag 1	Phosphate ester [AAA] 6 aliphatic isolating carbons 15 hydrogens on isolating carbons 5 chain and 0 alicyclic (net) 5 net bonds (out of 6) count	Measured - - - -	-2.290 1.170 3.405 -0.600 -1.400
RESULT	DB=17	All fragments measured	CLOGP=4.01	0.285
logPstar = 0.80

SMILES: c1ccccc1 ATOM #: 1.23456. ISOC-ID: a.aaaaa. FRAG-ID: ........ H-COUNT: 1.11111. RING 1: a.aaaaa. benzene 3.1.1.
Class	Type	Log(P) Contribution Description	Comment	Value
Carbon ExFragment	Hydrog	6 aromatic isolating carbons 6 hydrogens on isolating carbons	- -	0.780 1.362
RESULT	DB=17	All fragments measured	CLOGP=4.01	2.142
logPstar = 2.13

SMILES: CC(C)C ATOM #: 12.3.4 ISOC-ID: AA.A.A FRAG-ID: ...... H-COUNT: 31.3.3 isobutane 3.1.2.1.
Class	Type	Log(P) Contribution Description	Comment	Value
Carbon ExFragment ExFragment ExFragment	Branch Hydrog Bonds	4 aliphatic isolating carbons 1 chain and 0 cluster branch 10 hydrogens on isolating carbons 2 chain and 0 alicyclic (net)	- Chain - -	0.780 -0.130 2.270 -0.240
RESULT	DB=17	All fragments measured	CLOGP=4.01	2.680
logPstar = 2.76

SMILES: CC(=O)C3CCC4C2CCC1=CC(=O)CCC1(C)C2CCC34C ATOM #: 12..3.4.567.8.901..23..4.567..8.9.012..3 ISOC-ID: A.....A.AAA.A.AAV..W.....RAA..A.A.AAA..A FRAG-ID: .1..1...............2..2................ H-COUNT: 3.....1.221.1.22...1.....22...3.1.22...3 RING 1: ......A.AAA.........................A... RING 2: ..........A.A...................A.AAA... RING 3: ................A..AA....AAA............ RING 4: ............A.AAA..........A....A....... progesterone 3.1.2.1.
Class	Type	Log(P) Contribution Description	Comment	Value
Fragment Fragment Carbon ExFragment ExFragment ExFragment ExFragment ExFragment	# 1 # 2 Branch Branch Hydrog Bonds Mbonds	Carbonyl [AA] Carbonyl [AV] 19 aliphatic isolating carbons 2 chain and 6 cluster branches 1 non-halogen, polar group branch 30 hydrogens on isolating carbons 1 chain and 20 alicyclic (net) 1 double, 0 triple (isolated bond)	Measured Measured - Combined Group - (COMBINED) -	-1.840 -1.690 3.705 -1.040 -0.220 6.810 -1.920 -0.030
RESULT	DB=17	All fragments measured	CLOGP=4.01	3.775
logPstar = 3.87

SMILES: CC(C)Cl ATOM #: 12.3.4. ISOC-ID: AA.A... FRAG-ID: .....1. H-COUNT: 31.3... 2-chloropropane 3.1.2.2.
Class	Type	Log(P) Contribution Description	Comment	Value
Fragment Carbon ExFragment ExFragment	# 1 Hydrog Bonds	Chloride [A] 3 aliphatic isolating carbons 7 hydrogens on isolating carbons 2 chain and 0 alicyclic (net)	Measured - - -	0.060 0.585 1.589 -0.240
RESULT	DB=17	All fragments measured	CLOGP=4.01	1.994
logPstar = 1.90

SMILES: ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl ATOM #: 1.2.3.4..5.6..7.8..9.0..1.2. ISOC-ID: ..R.R....R....R....R....R... FRAG-ID: 1.....2....3....4....5....6. H-COUNT: ..1.1....1....1....1....1... RING 1: ..A.A....A....A....A....A... hexachlorocyclohexane 3.1.2.2.
Class	Type	Log(P) Contribution Description	Comment	Value
Fragment Fragment Fragment Fragment Fragment Fragment Carbon ExFragment ExFragment Proximity	# 1 # 2 # 3 # 4 # 5 # 6 Hydrog Bonds XCCX	Chloride [A] Chloride [A] Chloride [A] Chloride [A] Chloride [A] Chloride [A] 6 aliphatic isolating carbons 6 hydrogens on isolating carbons 0 chain and 6 alicyclic (net) 0 F and 6 non-F fragments; 5 used.	Measured Measured Measured Measured Measured Measured - - - -	0.060 0.060 0.060 0.060 0.060 0.060 1.170 1.362 -0.540 1.400
RESULT	DB=17	All fragments measured	CLOGP=4.01	3.752
logPstar = 3.72

SMILES: CC(C)O ATOM #: 12.3.4 ISOC-ID: AA.A.. FRAG-ID: .....1 H-COUNT: 31.3.1 isopropyl alcohol 3.1.2.2.
Class	Type	Log(P) Contribution Description	Comment	Value
Fragment Carbon ExFragment ExFragment ExFragment	# 1 Branch Hydrog Bonds	Alcohol or Hydroxy [A] 3 aliphatic isolating carbons 1 non-halogen, polar group branch 7 hydrogens on isolating carbons 2 chain and 0 alicyclic (net)	Measured - Group - -	-1.640 0.585 -0.220 1.589 -0.240
RESULT	DB=17	All fragments measured	CLOGP=4.01	0.074
logPstar = 0.05

SMILES: CC(C)(C)O ATOM #: 12.3..4.5 ISOC-ID: AA.A..A.. FRAG-ID: ........1 H-COUNT: 3..3..3.1 tertiary butyl alcohol 3.1.2.2.
Class	Type	Log(P) Contribution Description	Comment	Value
Fragment Carbon ExFragment ExFragment ExFragment ExFragment	# 1 Branch Branch Hydrog Bonds	Alcohol or Hydroxy [A] 4 aliphatic isolating carbons 1 chain and 0 cluster branch 1 non-halogen, polar group branch 9 hydrogens on isolating carbons 3 chain and 0 alicyclic (net)	Measured - Chain Group - -	-1.640 0.780 -0.130 -0.220 2.043 -0.360
RESULT	DB=17	All fragments measured	CLOGP=4.01	0.473
logPstar = 0.35

SMILES: CCl ATOM #: 12. ISOC-ID: A.. FRAG-ID: .1. H-COUNT: 3.. chloromethane 3.2.1.1.
Class	Type	Log(P) Contribution Description	Comment	Value
Fragment Carbon ExFragment	# 1 Hydrog	Chloride [A] 1 aliphatic isolating carbon 3 hydrogens on isolating carbons	Measured - -	0.060 0.195 0.681
RESULT	DB=17	All fragments measured	CLOGP=4.01	0.936
logPstar = 0.91

SMILES: ClC(Cl)Cl ATOM #: 1.2.3..4. ISOC-ID: ..A...... FRAG-ID: 1...2..3. H-COUNT: ..1...... chloroform 3.2.1.1.
Class	Type	Log(P) Contribution Description	Comment	Value
Fragment Fragment Fragment Carbon ExFragment ExFragment Proximity	# 1 # 2 # 3 Hydrog Bonds XCX	Chloride [A] Chloride [A] Chloride [A] 1 aliphatic isolating carbon 1 hydrogen on isolating carbon 2 chain and 0 alicyclic (net) 3 interacting fragments	Measured Measured Measured - - - -	0.060 0.060 0.060 0.195 0.227 -0.240 1.590
RESULT	DB=17	All fragments measured	CLOGP=4.01	1.952
logPstar = 1.97

SMILES: ClCCl ATOM #: 1.23. ISOC-ID: ..A.. FRAG-ID: 1..2. H-COUNT: ..2.. dichloromethane 3.2.1.1.
Class	Type	Log(P) Contribution Description	Comment	Value
Fragment Fragment Carbon ExFragment ExFragment Proximity	# 1 # 2 Hydrog Bonds XCX	Chloride [A] Chloride [A] 1 aliphatic isolating carbon 2 hydrogens on isolating carbons 1 chain and 0 alicyclic (net) 2 interacting fragments	Measured Measured - - - -	0.060 0.060 0.195 0.454 -0.120 0.600
RESULT	DB=17	All fragments measured	CLOGP=4.01	1.249
logPstar = 1.25

SMILES: ClC(Cl)(Cl)Cl ATOM #: 1.2.3...4..5. ISOC-ID: ..A.......... FRAG-ID: 1...2...3..4. H-COUNT: ............. carbontetrachloride 3.2.1.1.
Class	Type	Log(P) Contribution Description	Comment	Value
Fragment Fragment Fragment Fragment Carbon ExFragment Proximity	# 1 # 2 # 3 # 4 Bonds XCX	Chloride [A] Chloride [A] Chloride [A] Chloride [A] 1 aliphatic isolating carbon 3 chain and 0 alicyclic (net) 4 interacting fragments	Measured Measured Measured Measured - - -	0.060 0.060 0.060 0.060 0.195 -0.360 2.800
RESULT	DB=17	All fragments measured	CLOGP=4.01	2.875
logPstar = 2.83

SMILES: ClCCCl ATOM #: 1.234. ISOC-ID: ..AA.. FRAG-ID: 1...2. H-COUNT: ..22.. 1,2-dichloroethane 3.2.1.1.
Class	Type	Log(P) Contribution Description	Comment	Value
Fragment Fragment Carbon ExFragment ExFragment Proximity	# 1 # 2 Hydrog Bonds XCCX	Chloride [A] Chloride [A] 2 aliphatic isolating carbons 4 hydrogens on isolating carbons 2 chain and 0 alicyclic (net) 0 F and 2 non-F fragments; 1 used.	Measured Measured - - - -	0.060 0.060 0.390 0.908 -0.240 0.280
RESULT	DB=17	All fragments measured	CLOGP=4.01	1.458
logPstar = 1.47

SMILES: ClC=C(Cl)Cl ATOM #: 1.2.3.4..5. ISOC-ID: ..V.V...... FRAG-ID: 1.....2..3. H-COUNT: ..1........ trichlorethylene 3.2.1.1.
Class	Type	Log(P) Contribution Description	Comment	Value
Fragment Fragment Fragment Carbon ExFragment ExFragment ExFragment Proximity	# 1 # 2 # 3 Hydrog Bonds Mbonds XCX	Chloride [V] Chloride [V] Chloride [V] 2 aliphatic isolating carbons 1 hydrogen on isolating carbon 3 chain and 0 alicyclic (net) 1 double, 0 triple (isolated bond) 2 interacting fragments	Measured Measured Measured - - - - -	0.600 0.600 0.600 0.390 0.227 -0.360 -0.030 0.600
RESULT	DB=17	All fragments measured	CLOGP=4.01	2.627
logPstar = 2.61

SMILES: ClC(Cl)=C(Cl)Cl ATOM #: 1.2.3...4.5..6. ISOC-ID: ..V.....V...... FRAG-ID: 1...2.....3..4. H-COUNT: ............... tetrachloroethylene 3.2.1.1.
Class	Type	Log(P) Contribution Description	Comment	Value
Fragment Fragment Fragment Fragment Carbon ExFragment ExFragment Proximity	# 1 # 2 # 3 # 4 Bonds Mbonds XCX	Chloride [V] Chloride [V] Chloride [V] Chloride [V] 2 aliphatic isolating carbons 4 chain and 0 alicyclic (net) 1 double, 0 triple (isolated bond) 4 interacting fragments	Measured Measured Measured Measured - - - -	0.600 0.600 0.600 0.600 0.390 -0.480 -0.030 1.200
RESULT	DB=17	All fragments measured	CLOGP=4.01	3.480
logPstar = 3.40

SMILES: CCOC(C)OCC ATOM #: 1234.5.678 ISOC-ID: AA.A.A..AA FRAG-ID: ..1....2.. H-COUNT: 32.1.3..23 diethylacetal 3.2.1.2.
Class	Type	Log(P) Contribution Description	Comment	Value
Fragment Fragment Carbon ExFragment ExFragment ExFragment Proximity	# 1 # 2 Branch Hydrog Bonds YCY	Ether [AA] Ether [AA] 6 aliphatic isolating carbons 1 non-halogen, polar group branch 14 hydrogens on isolating carbons 6 chain and 0 alicyclic (net) Fragments 1 & 2: -.32 (-1.82+-1.82)	Measured Measured - Group - - -	-1.820 -1.820 1.170 -0.220 3.178 -0.720 1.165
RESULT	DB=17	All fragments measured	CLOGP=4.01	0.933
logPstar = 0.84

SMILES: OC(=O)COc1ccccc1 ATOM #: 12..3.456.78901. ISOC-ID: ......A.a.aaaaa. FRAG-ID: 11..1..2........ H-COUNT: 1.....2...11111. RING 1: ........a.aaaaa. phenoxyacetic acid 3.2.1.2.
Class	Type	Log(P) Contribution Description	Comment	Value
Fragment Fragment Carbon Carbon ExFragment ExFragment Proximity	# 1 # 2 Hydrog Bonds YCY	Carboxy (ZW-) [A] Ether [Aa] 1 aliphatic isolating carbon 6 aromatic isolating carbons 7 hydrogens on isolating carbons 2 chain and 0 alicyclic (net) Fragments 1 & 2: -.42 (-1.07+-0.61)	Measured Measured - - - - -	-1.070 -0.610 0.195 0.780 1.589 -0.240 0.706
RESULT	DB=17	All fragments measured	CLOGP=4.01	1.350
logPstar = 1.34

SMILES: OCCO ATOM #: 1234 ISOC-ID: .AA. FRAG-ID: 1..2 H-COUNT: 1221 ethylene glycol 3.2.1.2.
Class	Type	Log(P) Contribution Description	Comment	Value
Fragment Fragment Carbon ExFragment ExFragment Proximity	# 1 # 2 Hydrog Bonds YCCY	Alcohol or Hydroxy [A] Alcohol or Hydroxy [A] 2 aliphatic isolating carbons 4 hydrogens on isolating carbons 2 chain and 0 alicyclic (net) 1 pair over bond 3- 2 (AvWt=-.260)	Measured Measured - - - -	-1.640 -1.640 0.390 0.908 -0.240 0.853
RESULT	DB=17	All fragments measured	CLOGP=4.01	-1.369
logPstar = -1.36

SMILES: O=NN1CCOCC1 ATOM #: 1.23.45678. ISOC-ID: .....RR.RR. FRAG-ID: 1.11...2... H-COUNT: .....22.22. RING 1: ...A.AAAAA. N-nitrosomorpholine 3.2.1.2.
Class	Type	Log(P) Contribution Description	Comment	Value
Fragment Fragment Carbon ExFragment ExFragment Proximity Proximity	# 1 # 2 Hydrog Bonds YCCY YCCY	Nitrosamine [AA] Ether [RR] 4 aliphatic isolating carbons 8 hydrogens on isolating carbons 0 chain and 6 alicyclic (net) 1 pair over bond 5- 4 (AvWt=-.150) 1 pair over bond 8- 7 (AvWt=-.150)	Measured Measured - - - - -	-2.250 -1.750 0.780 1.816 -0.540 0.600 0.600
RESULT	DB=17	All fragments measured	CLOGP=4.01	-0.744
logPstar = -0.44

SMILES: OC1COC(O)C(O)C1O ATOM #: 12.345.6.7.8.9.0 ISOC-ID: .R.R.R...R...R.. FRAG-ID: 1...2..3...4...5 H-COUNT: 11.2.1.1.1.1.1.1 RING 1: .A.AAA...A...A.. arabinose 3.2.1.2.
Class	Type	Log(P) Contribution Description	Comment	Value
Fragment Fragment Fragment Fragment Fragment Carbon ExFragment ExFragment ExFragment Proximity Proximity Proximity Proximity Proximity Proximity	# 1 # 2 # 3 # 4 # 5 Branch Hydrog Bonds YCY YCCY YCCY YCCY YCCY YCCCY	Alcohol or Hydroxy [A] Ether [RR] Alcohol or Hydroxy [A] Alcohol or Hydroxy [A] Alcohol or Hydroxy [A] 5 aliphatic isolating carbons 4 non-halogen, polar group branches 6 hydrogens on isolating carbons 0 chain and 6 alicyclic (net) Fragments 2 & 3: -.37 (-1.75+-1.64) 1 pair over bond 3- 2 (AvWt=-.230) 2 pairs over bond 7- 5 (AvWt=-.245) 1 pair over bond 9- 7 (AvWt=-.260) 1 pair over bond 9- 2 (AvWt=-.260) 1 pair over bond 7- 2 (AvWt=-.200)	Measured Measured Measured Measured Measured - Group - - - - - - - Branch	-1.640 -1.750 -1.640 -1.640 -1.640 0.975 -0.880 1.362 -0.540 1.254 0.780 0.816 0.853 0.853 0.656
RESULT	DB=17	All fragments measured	CLOGP=4.01	-2.181
logPstar = -2.32

SMILES: CC3(C)SC2C(NC(=O)Cc1ccccc1)C(=O)N2C3C(O)=O ATOM #: 12..3.45.6.78..9.01.23456..7..8.9.0.1.2..3 ISOC-ID: AR..A..R.R.......Za.aaaaa.........R....... FRAG-ID: ......1....22..2...........3..3.3...4.4..4 H-COUNT: 3...3..1.1.1.....2..11111.........1...1... RING 1: .......A.A.................A....A......... RING 2: .A....AA........................A.A....... RING 3: ..................a.aaaaa................. benzylpenicillin 3.2.1.2.
Class	Type	Log(P) Contribution Description	Comment	Value
Fragment Fragment Fragment Fragment Carbon Carbon ExFragment ExFragment ExFragment ExFragment Proximity Proximity Proximity Proximity	# 1 # 2 # 3 # 4 Branch Branch Hydrog Bonds YCY YCY YCY YCCY	Sulfide [RR] NH-Amide [AZ/AA] Amide [AAA] Carboxy (ZW-) [A] 7 aliphatic isolating carbons 6 aromatic isolating carbons 2 chain and 1 cluster branches 2 non-halogen, polar group branches 16 hydrogens on isolating carbons 2 chain and 7 alicyclic (net) Fragments 1 & 3: -.32 (-0.70+-3.19) Fragments 2 & 3: -.32 (-2.51+-3.19) Fragments 3 & 4: -.37 (-3.19+-1.07) 2 pairs over bond 20- 2 (AvWt=-.190)	Derived Adjusted Measured Measured - - Combined Group - (COMBINED) - - - -	-0.700 -2.510 -3.190 -1.070 1.365 0.780 -0.390 -0.440 3.632 -0.870 1.245 1.824 1.576 0.495
RESULT	DB=17	Adjusted (1) from measured value	CLOGP=4.01	1.747
logPstar = 1.83

SMILES: FC(F)(F)S(=O)(=O)Nc1ccccc1 ATOM #: 12.3..4.5..6...7.89.01234. ISOC-ID: .A................a.aaaaa. FRAG-ID: 1..2..3.4..4...4.4........ H-COUNT: .................1..11111. RING 1: ..................a.aaaaa. CF3-sulfonanilide 3.2.1.3.
Class	Type	Log(P) Contribution Description	Comment	Value
Fragment Fragment Fragment Fragment Carbon Carbon ExFragment ExFragment Proximity Proximity	# 1 # 2 # 3 # 4 Hydrog Bonds XCX Y3-X3	Fluoride [A] Fluoride [A] Fluoride [A] NH-Sulfonamide [aA] 1 aliphatic isolating carbon 6 aromatic isolating carbons 5 hydrogens on isolating carbons 4 chain and 0 alicyclic (net) 3 interacting fragments Effect for Y-fragment # 4	Measured Measured Measured Measured - - - - - -	-0.380 -0.380 -0.380 -1.720 0.195 0.780 1.135 -0.480 1.590 2.700
RESULT	DB=17	All fragments measured	CLOGP=4.01	3.060
logPstar = 3.05

SMILES: FC(F)(F)S(=O)(=O)c1ccccc1 ATOM #: 12.3..4.5..6...7.8.90123. ISOC-ID: .A...............a.aaaaa. FRAG-ID: 1..2..3.4..4...4......... H-COUNT: ...................11111. RING 1: .................a.aaaaa. CF3-phenyl-sulfone 3.2.1.3.
Class	Type	Log(P) Contribution Description	Comment	Value
Fragment Fragment Fragment Fragment Carbon Carbon ExFragment ExFragment Proximity Proximity	# 1 # 2 # 3 # 4 Hydrog Bonds XCX Y3-X3	Fluoride [A] Fluoride [A] Fluoride [A] Sulfonyl [Aa] 1 aliphatic isolating carbon 6 aromatic isolating carbons 5 hydrogens on isolating carbons 4 chain and 0 alicyclic (net) 3 interacting fragments Effect for Y-fragment # 4	Measured Measured Measured Measured - - - - - -	-0.380 -0.380 -0.380 -2.170 0.195 0.780 1.135 -0.480 1.590 2.700
RESULT	DB=17	All fragments measured	CLOGP=4.01	2.610
logPstar = 2.68

SMILES: NC(=O)C(F)(F)F ATOM #: 12..3.4.5..6.7 ISOC-ID: ......A....... FRAG-ID: 11..1...2..3.4 H-COUNT: 2............. trifluoroacetamide 3.2.1.3.
Class	Type	Log(P) Contribution Description	Comment	Value
Fragment Fragment Fragment Fragment Carbon ExFragment Proximity Proximity	# 1 # 2 # 3 # 4 Bonds XCX Y2-X3	NH2-Amide [A] Fluoride [A] Fluoride [A] Fluoride [A] 1 aliphatic isolating carbon 3 chain and 0 alicyclic (net) 3 interacting fragments Effect for Y-fragment # 1	Measured Measured Measured Measured - - - -	-1.990 -0.380 -0.380 -0.380 0.195 -0.360 1.590 1.700
RESULT	DB=17	All fragments measured	CLOGP=4.01	-0.005
logPstar = 0.12

SMILES: FC(F)(F)C(=O)Nc1ccccc1 ATOM #: 12.3..4.5..6.78.90123. ISOC-ID: .A............a.aaaaa. FRAG-ID: 1..2..3.4..4.4........ H-COUNT: .............1..11111. RING 1: ..............a.aaaaa. trifluoroacetanilide 3.2.1.3.
Class	Type	Log(P) Contribution Description	Comment	Value
Fragment Fragment Fragment Fragment Carbon Carbon ExFragment ExFragment Proximity Proximity	# 1 # 2 # 3 # 4 Hydrog Bonds XCX Y2-X3	Fluoride [A] Fluoride [A] Fluoride [A] NH-Amide [aA] 1 aliphatic isolating carbon 6 aromatic isolating carbons 5 hydrogens on isolating carbons 4 chain and 0 alicyclic (net) 3 interacting fragments Effect for Y-fragment # 4	Measured Measured Measured Measured - - - - - -	-0.380 -0.380 -0.380 -1.510 0.195 0.780 1.135 -0.480 1.590 1.700
RESULT	DB=17	All fragments measured	CLOGP=4.01	2.270
logPstar = 2.21

SMILES: FC(F)(F)Oc1ccccc1 ATOM #: 12.3..4.56.78901. ISOC-ID: .A.......a.aaaaa. FRAG-ID: 1..2..3.4........ H-COUNT: ...........11111. RING 1: .........a.aaaaa. trifluoroanisole 3.2.1.3.
Class	Type	Log(P) Contribution Description	Comment	Value
Fragment Fragment Fragment Fragment Carbon Carbon ExFragment ExFragment Proximity Proximity	# 1 # 2 # 3 # 4 Hydrog Bonds XCX Y2-X3	Fluoride [A] Fluoride [A] Fluoride [A] Ether [Aa] 1 aliphatic isolating carbon 6 aromatic isolating carbons 5 hydrogens on isolating carbons 4 chain and 0 alicyclic (net) 3 interacting fragments Effect for Y-fragment # 4	Measured Measured Measured Measured - - - - - -	-0.380 -0.380 -0.380 -0.610 0.195 0.780 1.135 -0.480 1.590 1.700
RESULT	DB=17	All fragments measured	CLOGP=4.01	3.170
logPstar = 3.17

SMILES: CCOC(=O)C(F)(F)F ATOM #: 1234..5.6.7..8.9 ISOC-ID: AA......A....... FRAG-ID: ..11..1...2..3.4 H-COUNT: 32.............. trifluoroacetic acid, et.ester 3.2.1.3.
Class	Type	Log(P) Contribution Description	Comment	Value
Fragment Fragment Fragment Fragment Carbon ExFragment ExFragment Proximity Proximity	# 1 # 2 # 3 # 4 Hydrog Bonds XCX Y1-X3	Ester [AA] Fluoride [A] Fluoride [A] Fluoride [A] 3 aliphatic isolating carbons 5 hydrogens on isolating carbons 5 chain and 0 alicyclic (net) 3 interacting fragments Effect for Y-fragment # 1	Measured Measured Measured Measured - - - - -	-1.450 -0.380 -0.380 -0.380 0.585 1.135 -0.600 1.590 1.150
RESULT	DB=17	All fragments measured	CLOGP=4.01	1.270
logPstar = 1.18

SMILES: NC(=O)CCl ATOM #: 12..3.45. ISOC-ID: ......A.. FRAG-ID: 11..1..2. H-COUNT: 2.....2.. chloroacetamide 3.2.1.3.
Class	Type	Log(P) Contribution Description	Comment	Value
Fragment Fragment Carbon ExFragment ExFragment Proximity	# 1 # 2 Hydrog Bonds Y2-X1	NH2-Amide [A] Chloride [A] 1 aliphatic isolating carbon 2 hydrogens on isolating carbons 1 chain and 0 alicyclic (net) Effect for Y-fragment # 1	Measured Measured - - - -	-1.990 0.060 0.195 0.454 -0.120 0.900
RESULT	DB=17	All fragments measured	CLOGP=4.01	-0.501
logPstar = -0.53

SMILES: CC(=O)NC(CO)C(O)c1ccc(cc1)N(=O)=O ATOM #: 12..3.45.67.8.9.0.123.45..6..7..8 ISOC-ID: A......A.A..Z...a.aaa.aa......... FRAG-ID: .1..1.1...2...3...........4..4..4 H-COUNT: 3.....11.21.1.1...11..11......... RING 1: ................a.aaa.aa......... parent amphenicol 3.2.1.3.
Class	Type	Log(P) Contribution Description	Comment	Value
Fragment Fragment Fragment Fragment Carbon Carbon ExFragment ExFragment ExFragment Proximity Proximity Proximity	# 1 # 2 # 3 # 4 Branch Hydrog Bonds YCCY YCCY YCCCY	NH-Amide [AA] Alcohol or Hydroxy [A] Alcohol or Hydroxy [Z] Nitro [a] 4 aliphatic isolating carbons 6 aromatic isolating carbons 2 non-halogen, polar group branches 11 hydrogens on isolating carbons 6 chain and 0 alicyclic (net) 1 pair over bond 6- 5 (AvWt=-.260) 1 pair over bond 8- 5 (AvWt=-.260) 1 pair over bond 8- 6 (AvWt=-.200)	Measured Measured Measured Measured - - Group - - - - Branch	-2.710 -1.640 -1.340 -0.030 0.780 0.780 -0.440 2.497 -0.720 1.131 1.053 0.596
RESULT	DB=17	All fragments measured	CLOGP=4.01	-0.043
logPstar = -0.03

SMILES: OCC(NC(=O)CCl)C(O)c1ccc(cc1)N(=O)=O ATOM #: 123.45..6.78..9.0.1.234.56..7..8..9 ISOC-ID: .AA.......A...Z...a.aaa.aa......... FRAG-ID: 1...22..2..3....4...........5..5..5 H-COUNT: 121.1.....2...1.1...11..11......... RING 1: ..................a.aaa.aa......... monochloramphenicol 3.2.1.3.
Class	Type	Log(P) Contribution Description	Comment	Value
Fragment Fragment Fragment Fragment Fragment Carbon Carbon ExFragment ExFragment ExFragment Proximity Proximity Proximity Proximity	# 1 # 2 # 3 # 4 # 5 Branch Hydrog Bonds Y2-X1 YCCY YCCY YCCCY	Alcohol or Hydroxy [A] NH-Amide [AA] Chloride [A] Alcohol or Hydroxy [Z] Nitro [a] 4 aliphatic isolating carbons 6 aromatic isolating carbons 2 non-halogen, polar group branches 10 hydrogens on isolating carbons 7 chain and 0 alicyclic (net) Effect for Y-fragment # 2 1 pair over bond 3- 2 (AvWt=-.260) 1 pair over bond 9- 3 (AvWt=-.260) 1 pair over bond 9- 2 (AvWt=-.200)	Measured Measured Measured Measured Measured - - Group - - - - - Branch	-1.640 -2.710 0.060 -1.340 -0.030 0.780 0.780 -0.440 2.270 -0.840 0.900 1.131 1.053 0.596
RESULT	DB=17	All fragments measured	CLOGP=4.01	0.570
logPstar = 0.59

SMILES: OCC(NC(=O)C(Cl)Cl)C(O)c1ccc(cc1)N(=O)=O ATOM #: 123.45..6.7.8..9..0.1.2.345.67..8..9..0 ISOC-ID: .AA.......A.......Z...a.aaa.aa......... FRAG-ID: 1...22..2...3..4....5...........6..6..6 H-COUNT: 121.1.....1.......1.1...11..11......... RING 1: ......................a.aaa.aa......... chloramphenicol 3.2.1.3.
Class	Type	Log(P) Contribution Description	Comment	Value
Fragment Fragment Fragment Fragment Fragment Fragment Carbon Carbon ExFragment ExFragment ExFragment Proximity Proximity Proximity Proximity Proximity	# 1 # 2 # 3 # 4 # 5 # 6 Branch Hydrog Bonds XCX Y2-X2 YCCY YCCY YCCCY	Alcohol or Hydroxy [A] NH-Amide [AA] Chloride [A] Chloride [A] Alcohol or Hydroxy [Z] Nitro [a] 4 aliphatic isolating carbons 6 aromatic isolating carbons 2 non-halogen, polar group branches 9 hydrogens on isolating carbons 8 chain and 0 alicyclic (net) 2 interacting fragments Effect for Y-fragment # 2 1 pair over bond 3- 2 (AvWt=-.260) 1 pair over bond 10- 3 (AvWt=-.260) 1 pair over bond 10- 2 (AvWt=-.200)	Measured Measured Measured Measured Measured Measured - - Group - - - - - - Branch	-1.640 -2.710 0.060 0.060 -1.340 -0.030 0.780 0.780 -0.440 2.043 -0.960 0.600 1.300 1.131 1.053 0.596
RESULT	DB=17	All fragments measured	CLOGP=4.01	1.283
logPstar = 1.14

SMILES: OCC(NC(=O)C(Cl)(Cl)Cl)C(O)c1ccc(cc1)N(=O)=O ATOM #: 123.45..6.7.8...9..0..1.2.3.456.78..9..0..1 ISOC-ID: .AA.......A...........Z...a.aaa.aa......... FRAG-ID: 1...22..2...3...4..5....6...........7..7..7 H-COUNT: 121.1.................1.1...11..11......... RING 1: ..........................a.aaa.aa......... trichloramphenicol 3.2.1.3.
Class	Type	Log(P) Contribution Description	Comment	Value
Fragment Fragment Fragment Fragment Fragment Fragment Fragment Carbon Carbon ExFragment ExFragment ExFragment Proximity Proximity Proximity Proximity Proximity	# 1 # 2 # 3 # 4 # 5 # 6 # 7 Branch Hydrog Bonds XCX Y2-X3 YCCY YCCY YCCCY	Alcohol or Hydroxy [A] NH-Amide [AA] Chloride [A] Chloride [A] Chloride [A] Alcohol or Hydroxy [Z] Nitro [a] 4 aliphatic isolating carbons 6 aromatic isolating carbons 2 non-halogen, polar group branches 8 hydrogens on isolating carbons 9 chain and 0 alicyclic (net) 3 interacting fragments Effect for Y-fragment # 2 1 pair over bond 3- 2 (AvWt=-.260) 1 pair over bond 11- 3 (AvWt=-.260) 1 pair over bond 11- 2 (AvWt=-.200)	Measured Measured Measured Measured Measured Measured Measured - - Group - - - - - - Branch	-1.640 -2.710 0.060 0.060 0.060 -1.340 -0.030 0.780 0.780 -0.440 1.816 -1.080 1.590 1.700 1.131 1.053 0.596
RESULT	DB=17	All fragments measured	CLOGP=4.01	2.386
logPstar = 1.97

SMILES: OCC(Cl)Cl ATOM #: 123.4..5. ISOC-ID: .AA...... FRAG-ID: 1...2..3. H-COUNT: 121...... 2,2-dichloroethanol 3.2.1.3
Class	Type	Log(P) Contribution Description	Comment	Value
Fragment Fragment Fragment Carbon ExFragment ExFragment Proximity Proximity	# 1 # 2 # 3 Hydrog Bonds XCX XCCY	Alcohol or Hydroxy [A] Chloride [A] Chloride [A] 2 aliphatic isolating carbons 3 hydrogens on isolating carbons 3 chain and 0 alicyclic (net) 2 interacting fragments 0 F and 2 non-F interactions	Measured Measured Measured - - - - -	-1.640 0.060 0.060 0.390 0.681 -0.360 0.600 0.700
RESULT	DB=17	All fragments measured	CLOGP=4.01	0.491
logPstar = 0.37

SMILES: OCC(Cl)(Cl)Cl ATOM #: 123.4...5..6. ISOC-ID: .AA.......... FRAG-ID: 1...2...3..4. H-COUNT: 12........... 2,2,2-trichloroethanol 3.2.1.3
Class	Type	Log(P) Contribution Description	Comment	Value
Fragment Fragment Fragment Fragment Carbon ExFragment ExFragment Proximity Proximity	# 1 # 2 # 3 # 4 Hydrog Bonds XCX XCCY	Alcohol or Hydroxy [A] Chloride [A] Chloride [A] Chloride [A] 2 aliphatic isolating carbons 2 hydrogens on isolating carbons 4 chain and 0 alicyclic (net) 3 interacting fragments 0 F and 3 non-F interactions	Measured Measured Measured Measured - - - - -	-1.640 0.060 0.060 0.060 0.390 0.454 -0.480 1.590 1.050
RESULT	DB=17	All fragments measured	CLOGP=4.01	1.544
logPstar = 1.42

SMILES: OCC(F)(F)F ATOM #: 123.4..5.6 ISOC-ID: .AA....... FRAG-ID: 1...2..3.4 H-COUNT: 12........ 2,2,2-trifluoroethanol 3.2.1.3
Class	Type	Log(P) Contribution Description	Comment	Value
Fragment Fragment Fragment Fragment Carbon ExFragment ExFragment Proximity Proximity	# 1 # 2 # 3 # 4 Hydrog Bonds XCX XCCY	Alcohol or Hydroxy [A] Fluoride [A] Fluoride [A] Fluoride [A] 2 aliphatic isolating carbons 2 hydrogens on isolating carbons 4 chain and 0 alicyclic (net) 3 interacting fragments 3 F and 0 non-F interactions	Measured Measured Measured Measured - - - - -	-1.640 -0.380 -0.380 -0.380 0.390 0.454 -0.480 1.590 1.350
RESULT	DB=17	All fragments measured	CLOGP=4.01	0.524
logPstar = 0.41

SMILES: OCCCl ATOM #: 1234. ISOC-ID: .AA.. FRAG-ID: 1..2. H-COUNT: 122.. 2-chloroethanol 3.2.1.3.
Class	Type	Log(P) Contribution Description	Comment	Value
Fragment Fragment Carbon ExFragment ExFragment Proximity	# 1 # 2 Hydrog Bonds XCCY	Alcohol or Hydroxy [A] Chloride [A] 2 aliphatic isolating carbons 4 hydrogens on isolating carbons 2 chain and 0 alicyclic (net) 0 F and 1 non-F interactions	Measured Measured - - - -	-1.640 0.060 0.390 0.908 -0.240 0.350
RESULT	DB=17	All fragments measured	CLOGP=4.01	-0.172
logPstar = -0.06

SMILES: OCCF ATOM #: 1234 ISOC-ID: .AA. FRAG-ID: 1..2 H-COUNT: 122. 2-fluoroethanol 3.2.1.3.
Class	Type	Log(P) Contribution Description	Comment	Value
Fragment Fragment Carbon ExFragment ExFragment Proximity	# 1 # 2 Hydrog Bonds XCCY	Alcohol or Hydroxy [A] Fluoride [A] 2 aliphatic isolating carbons 4 hydrogens on isolating carbons 2 chain and 0 alicyclic (net) 1 F and 0 non-F interactions	Measured Measured - - - -	-1.640 -0.380 0.390 0.908 -0.240 0.450
RESULT	DB=17	All fragments measured	CLOGP=4.01	-0.512
logPstar = -0.76

SMILES: OC(CF)CF ATOM #: 12.34.56 ISOC-ID: .A.A..A. FRAG-ID: 1...2..3 H-COUNT: 11.2..2. 1,3-difluoro-2-propanol 3.2.1.3.
Class	Type	Log(P) Contribution Description	Comment	Value
Fragment Fragment Fragment Carbon ExFragment ExFragment ExFragment Proximity	# 1 # 2 # 3 Branch Hydrog Bonds XCCY	Alcohol or Hydroxy [A] Fluoride [A] Fluoride [A] 3 aliphatic isolating carbons 1 non-halogen, polar group branch 5 hydrogens on isolating carbons 4 chain and 0 alicyclic (net) 2 F and 0 non-F interactions	Measured Measured Measured - Group - - -	-1.640 -0.380 -0.380 0.585 -0.220 1.135 -0.480 0.900
RESULT	DB=17	All fragments measured	CLOGP=4.01	-0.480
logPstar = -0.36

SMILES: FC(F)(F)CN(CC(F)(F)F)N=O ATOM #: 12.3..4.56.78.9..0.1.2.3 ISOC-ID: .A......A..AA........... FRAG-ID: 1..2..3..4....5..6.7.4.4 H-COUNT: ........2..2............ n-NO-bis(2,2,2-triflet)amine 3.2.1.3.
Class	Type	Log(P) Contribution Description	Comment	Value
Fragment Fragment Fragment Fragment Fragment Fragment Fragment Carbon ExFragment ExFragment Proximity Proximity	# 1 # 2 # 3 # 4 # 5 # 6 # 7 Hydrog Bonds XCX XCCY	Fluoride [A] Fluoride [A] Fluoride [A] Nitrosamine [AA] Fluoride [A] Fluoride [A] Fluoride [A] 4 aliphatic isolating carbons 4 hydrogens on isolating carbons 9 chain and 0 alicyclic (net) 6 interacting fragments 6 F and 0 non-F interactions	Measured Measured Measured Measured Measured Measured Measured - - - - -	-0.380 -0.380 -0.380 -2.250 -0.380 -0.380 -0.380 0.780 0.908 -1.080 3.180 2.700
RESULT	DB=17	All fragments measured	CLOGP=4.01	1.958
logPstar = 2.15

SMILES: CCOCCCl ATOM #: 123456. ISOC-ID: AA.AA.. FRAG-ID: ..1..2. H-COUNT: 32.22.. 2-chloroethylether 3.2.1.3.
Class	Type	Log(P) Contribution Description	Comment	Value
Fragment Fragment Carbon ExFragment ExFragment Proximity	# 1 # 2 Hydrog Bonds XCCY	Ether [AA] Chloride [A] 4 aliphatic isolating carbons 9 hydrogens on isolating carbons 4 chain and 0 alicyclic (net) 0 F and 1 non-F interactions	Measured Measured - - - -	-1.820 0.060 0.780 2.043 -0.480 0.350
RESULT	DB=17	All fragments measured	CLOGP=4.01	0.933
logPstar = 0.98

SMILES: CCCC(O)=O ATOM #: 1234.5..6 ISOC-ID: AAA...... FRAG-ID: ...1.1..1 H-COUNT: 322..1... butyric acid 3.2.2.1
Class	Type	Log(P) Contribution Description	Comment	Value
Fragment Carbon ExFragment ExFragment	# 1 Hydrog Bonds	Carboxy (ZW-) [A] 3 aliphatic isolating carbons 7 hydrogens on isolating carbons 2 chain and 0 alicyclic (net)	Measured - - -	-1.070 0.585 1.589 -0.240
RESULT	DB=17	All fragments measured	CLOGP=4.01	0.864
logPstar = 0.79

SMILES: OC(=O)Cc1ccccc1 ATOM #: 12..3.45.67890. ISOC-ID: ......Za.aaaaa. FRAG-ID: 11..1.......... H-COUNT: 1.....2..11111. RING 1: .......a.aaaaa. phenylacetic acid 3.2.2.1.
Class	Type	Log(P) Contribution Description	Comment	Value
Fragment Carbon Carbon ExFragment ExFragment	# 1 Hydrog Bonds	Carboxy (ZW-) [Z] 1 aliphatic isolating carbon 6 aromatic isolating carbons 7 hydrogens on isolating carbons 1 chain and 0 alicyclic (net)	Measured - - - -	-1.030 0.195 0.780 1.589 -0.120
RESULT	DB=17	All fragments measured	CLOGP=4.01	1.414
logPstar = 1.41

SMILES: CC=CC(O)=O ATOM #: 12.34.5..6 ISOC-ID: AV.V...... FRAG-ID: ....1.1..1 H-COUNT: 31.1..1... crotonic acid 3.2.2.1.
Class	Type	Log(P) Contribution Description	Comment	Value
Fragment Carbon ExFragment ExFragment ExFragment	# 1 Hydrog Bonds Mbonds	Carboxy (ZW-) [V] 3 aliphatic isolating carbons 5 hydrogens on isolating carbons 2 chain and 0 alicyclic (net) 1 double, 0 triple (isolated bond)	Measured - - - -	-0.570 0.585 1.135 -0.240 -0.030
RESULT	DB=17	All fragments measured	CLOGP=4.01	0.880
logPstar = 0.72

SMILES: OC(=O)C=Cc1ccccc1 ATOM #: 12..3.4.56.78901. ISOC-ID: ......Y.Ya.aaaaa. FRAG-ID: 11..1............ H-COUNT: 1.....1.1..11111. RING 1: .........a.aaaaa. cinnamic acid 3.2.2.1.
Class	Type	Log(P) Contribution Description	Comment	Value
Fragment Carbon Carbon ExFragment ExFragment Proximity	# 1 Hydrog Bonds PCCY	Carboxy (ZW-) [Y] 2 aliphatic isolating carbons 6 aromatic isolating carbons 7 hydrogens on isolating carbons 2 chain and 0 alicyclic (net) 1 phenyl-fragment pair	Measured - - - - -	-0.430 0.390 0.780 1.589 -0.240 0.150
RESULT	DB=17	All fragments measured	CLOGP=4.01	2.239
logPstar = 2.13

SMILES: OC(=O)c1ccccc1 ATOM #: 12..3.4.56789. ISOC-ID: ......a.aaaaa. FRAG-ID: 11..1......... H-COUNT: 1.......11111. RING 1: ......a.aaaaa. benzoic acid 3.2.2.1.
Class	Type	Log(P) Contribution Description	Comment	Value
Fragment Carbon ExFragment	# 1 Hydrog	Carboxy (ZW-) [a] 6 aromatic isolating carbons 5 hydrogens on isolating carbons	Measured - -	-0.030 0.780 1.135
RESULT	DB=17	All fragments measured	CLOGP=4.01	1.885
logPstar = 1.87

SMILES: c2ccc1ccccc1c2 ATOM #: 1.234.56789.0. ISOC-ID: a.aaa.aaaaa.a. FRAG-ID: .............. H-COUNT: 1.11..1111..1. RING 1: ....a.aaaaa... RING 2: a.aaa.....a.a. naphthalene 3.2.2.2.
Class	Type	Log(P) Contribution Description	Comment	Value
Carbon Fusion ExFragment	Carbon Hydrog	10 aromatic isolating carbons 2 extended aromatic iso-C's 8 hydrogens on isolating carbons	- - -	1.300 0.200 1.816
RESULT	DB=17	All fragments measured	CLOGP=4.01	3.316
logPstar = 3.30

SMILES: c1ccc(cc1)c2ccccc2 ATOM #: 1.234.56..7.89012. ISOC-ID: a.aaa.aa..a.aaaaa. FRAG-ID: .................. H-COUNT: 1.11..11....11111. RING 1: ..........a.aaaaa. RING 2: a.aaa.aa.......... biphenyl 3.2.2.2.
Class	Type	Log(P) Contribution Description	Comment	Value
Carbon Fusion ExFragment	Carbon Hydrog	12 aromatic isolating carbons 2 extended aromatic iso-C's 10 hydrogens on isolating carbons	- - -	1.560 0.200 2.270
RESULT	DB=17	All fragments measured	CLOGP=4.01	4.030
logPstar = 4.01

SMILES: c2ccc1ncccc1c2 ATOM #: 1.234.56789.0. ISOC-ID: a.aaa..aaaa.a. FRAG-ID: ......1....... H-COUNT: 1.11...111..1. RING 1: ....a.aaaaa... RING 2: a.aaa.....a.a. quinoline 3.2.2.2.
Class	Type	Log(P) Contribution Description	Comment	Value
Fragment Carbon Fusion Fusion ExFragment	# 1 Carbon Carbon Hydrog	Aromatic nitrogen (TYPE 2) [aa] 9 aromatic isolating carbons 1 extended aromatic iso-C 1 extended hetero-aromatic iso-C 7 hydrogens on isolating carbons	Measured - - - -	-1.140 1.170 0.100 0.310 1.589
RESULT	DB=17	All fragments measured	CLOGP=4.01	2.029
logPstar = 2.03

SMILES: c3ccc2nc1ccccc1nc2c3 ATOM #: 1.234.56.78901.23.4. ISOC-ID: a.aaa..a.aaaaa..a.a. FRAG-ID: ......1........2.... H-COUNT: 1.11.....1111.....1. RING 1: .......a.aaaaa...... RING 2: ....a.aa.....a.aa... RING 3: a.aaa...........a.a. phenazine 3.2.2.2.
Class	Type	Log(P) Contribution Description	Comment	Value
Fragment Fragment Carbon Fusion ExFragment Electronic	# 1 # 2 Carbon Hydrog SigRho	Aromatic nitrogen (TYPE 2) [aa] Aromatic nitrogen (TYPE 2) [aa] 12 aromatic isolating carbons 4 extended hetero-aromatic iso-C's 8 hydrogens on isolating carbons 2 potential interactions; 2.00 used	Measured Measured - - - WithinRing	-1.140 -1.140 1.560 1.240 1.816 0.540
RESULT	DB=17	All fragments measured	CLOGP=4.01	2.876
logPstar = 2.84

SMILES: Nc1cccc(c1)N(=O)=O ATOM #: 12.3456.7..8..9..0 ISOC-ID: .a.aaaa.a......... FRAG-ID: 1..........2..2..2 H-COUNT: 2..111..1......... RING 1: .a.aaaa.a......... m-nitroaniline 3.2.2.3
Class	Type	Log(P) Contribution Description	Comment	Value
Fragment Fragment Carbon ExFragment Electronic	# 1 # 2 Hydrog SigRho	Primary Amine [a] Nitro [a] 6 aromatic isolating carbons 4 hydrogens on isolating carbons 1 potential interaction; 1.00 used	Measured Measured - - WithinRing	-1.000 -0.030 0.780 0.908 0.600
RESULT	DB=17	All fragments measured	CLOGP=4.01	1.258
logPstar = 1.37

SMILES: Nc1nc(N)nc(n1)c2ccccc2 ATOM #: 12.34.5.67.8..9.01234. ISOC-ID: .a..a....a....a.aaaaa. FRAG-ID: 1..2..3.4..5.......... H-COUNT: 2.....2.........11111. RING 1: ..............a.aaaaa. RING 2: .a.aa...aa.a.......... benzoguanamine 3.2.2.3.
Class	Type	Log(P) Contribution Description	Comment	Value
Fragment Fragment Fragment Fragment Fragment Carbon Fusion Fusion ExFragment Electronic	# 1 # 2 # 3 # 4 # 5 Carbon Carbon Hydrog SigRho	Primary Amine [a] Aromatic nitrogen (TYPE 2) [aa] Primary Amine [a] Aromatic nitrogen (TYPE 2) [aa] Aromatic nitrogen (TYPE 2) [aa] 9 aromatic isolating carbons 1 extended aromatic iso-C 1 extended hetero-aromatic iso-C 5 hydrogens on isolating carbons 12 potential interactions; 6.99 used	Measured Measured Measured Measured Measured - - - - WithinRing	-1.000 -1.140 -1.000 -1.140 -1.140 1.170 0.100 0.310 1.135 3.744
RESULT	DB=17	All fragments measured	CLOGP=4.01	1.039
logPstar = 1.36

SMILES: CCNc1nc(Cl)nc(NC(C)C)n1 ATOM #: 1234.56.7..89.01.2.3.4. ISOC-ID: AA.a..a.....a..A.A.A... FRAG-ID: ..1..2..3..4..5......6. H-COUNT: 321...........11.3.3... RING 1: ...a.aa....aa........a. atrazine 3.2.2.3.
Class	Type	Log(P) Contribution Description	Comment	Value
Fragment Fragment Fragment Fragment Fragment Fragment Carbon Carbon ExFragment ExFragment ExFragment Electronic	# 1 # 2 # 3 # 4 # 5 # 6 Branch Hydrog Bonds SigRho	Secondary amine [Aa] Aromatic nitrogen (TYPE 2) [aa] Chloride [a] Aromatic nitrogen (TYPE 2) [aa] Secondary amine [Aa] Aromatic nitrogen (TYPE 2) [aa] 5 aliphatic isolating carbons 3 aromatic isolating carbons 1 non-halogen, polar group branch 12 hydrogens on isolating carbons 5 chain and 0 alicyclic (net) 17 potential interactions; 7.07 used	Measured Measured Measured Measured Measured Measured - - Group - - WithinRing	-1.030 -1.140 0.940 -1.140 -1.030 -1.140 0.975 0.390 -0.220 2.724 -0.600 3.974
RESULT	DB=17	All fragments measured	CLOGP=4.01	2.703
logPstar = 2.61

SMILES: CN(C)c1cccc2c(cccc12)S(N)(=O)=O ATOM #: 12.3.4.5678.9.0123...4.5...6..7 ISOC-ID: A..A.a.aaaa.a.aaaa............. FRAG-ID: .1...................2.2...2..2 H-COUNT: 3..3...111....111......2....... RING 1: ..........a.a.aaaa............. RING 2: .....a.aaaa......a............. 1-dimeam-5-SO2NH2-naphth 3.2.2.3.1.
Class	Type	Log(P) Contribution Description	Comment	Value
Fragment Fragment Carbon Carbon Fusion ExFragment ExFragment Electronic	# 1 # 2 Carbon Hydrog Bonds SigRho	Tertiary Amine [AAa] NH2-Sulfonamide [a] 2 aliphatic isolating carbons 10 aromatic isolating carbons 2 extended aromatic iso-C's 12 hydrogens on isolating carbons 2 chain and 0 alicyclic (net) 1 potential interaction; 1.00 used	Measured Measured - - - - - FusedRings	-1.120 -1.610 0.390 1.300 0.200 2.724 -0.240 0.160
RESULT	DB=17	All fragments measured	CLOGP=4.01	1.804
logPstar = 2.01

SMILES: CCOc2ccc1sc(nc1c2)S(N)(=O)=O ATOM #: 1234.567.89.01.2..3.4...5..6 ISOC-ID: AA.a.aaa..a..a.a............ FRAG-ID: ..1......2..3.....4.4...4..4 H-COUNT: 32...11........1....2....... RING 1: .......a.aa.aa.............. RING 2: ...a.aaa.....a.a............ ethoxyzolamide 3.2.2.3.1.
Class	Type	Log(P) Contribution Description	Comment	Value
Fragment Fragment Fragment Fragment Carbon Carbon Fusion ExFragment ExFragment Electronic Electronic H-bonding	# 1 # 2 # 3 # 4 Carbon Hydrog Bonds SigRho SigRho Ring 1	Ether [Aa] Thiophenyl [aa] Aromatic nitrogen (TYPE 2) [aa] NH2-Sulfonamide [a] 2 aliphatic isolating carbons 7 aromatic isolating carbons 2 extended hetero-aromatic iso-C's 8 hydrogens on isolating carbons 2 chain and 0 alicyclic (net) 6 potential interactions; 3.03 used 6 potential interactions; 1.64 used Frag-pair: 4 & 3	Measured Measured Measured Measured - - - - - WithinRing FusedRings -	-0.610 0.360 -1.140 -1.610 0.390 0.910 0.620 1.816 -0.240 1.043 0.408 0.100
RESULT	DB=17	All fragments measured	CLOGP=4.01	2.047

SMILES: Nc1ncnc2nc[nH]c12 ATOM #: 12.3456.78.9..0.. ISOC-ID: .a..a.a..a....a.. FRAG-ID: 1..2.3..4..5..... H-COUNT: 2...1....1.1..... RING 1: ......a.aa.a..a.. RING 2: .a.aaaa.......a.. adenine 3.2.2.3.1.
Class	Type	Log(P) Contribution Description	Comment	Value
Fragment Fragment Fragment Fragment Fragment Carbon Fusion ExFragment Electronic Electronic	# 1 # 2 # 3 # 4 # 5 Carbon Hydrog SigRho SigRho	Primary Amine [a] Aromatic nitrogen (TYPE 2) [aa] Aromatic nitrogen (TYPE 2) [aa] Aromatic nitrogen (TYPE 2) [aa] Aromatic NH [aa] 5 aromatic isolating carbons 2 extended hetero-aromatic iso-C's 2 hydrogens on isolating carbons 5 potential interactions; 4.35 used 7 potential interactions; 2.64 used	Measured Measured Measured Measured Measured - - - WithinRing FusedRings	-1.000 -1.140 -1.140 -1.140 -0.680 0.650 0.620 0.454 2.475 0.753
RESULT	DB=17	All fragments measured	CLOGP=4.01	-0.148

SMILES: CC(=O)Nc1ccccc1C ATOM #: 12..3.45.67890.1 ISOC-ID: A......a.aaaaa.Z FRAG-ID: .1..1.1......... H-COUNT: 3.....1..1111..3 RING 1: .......a.aaaaa.. ortho-methylacetanilide 3.2.3.1. (m=0.85)
Class	Type	Log(P) Contribution Description	Comment	Value
Fragment Carbon Carbon ExFragment ExFragment Benzylbond Ortho	# 1 Hydrog Bonds Simple Ring 1	NH-Amide [aA] 2 aliphatic isolating carbons 6 aromatic isolating carbons 10 hydrogens on isolating carbons 1 chain and 0 alicyclic (net) 1 benzyl bond to simple aromatic 1 normal ortho interaction	Measured - - - - - -	-1.510 0.390 0.780 2.270 -0.120 -0.150 -0.650
RESULT	DB=17	All fragments measured	CLOGP=4.01	1.010
logPstar = 0.86

SMILES: NC(=O)c1ccccc1C(N)=O ATOM #: 12..3.4.56789.0.1..2 ISOC-ID: ......a.aaaaa....... FRAG-ID: 11..1.........2.2..2 H-COUNT: 2.......1111....2... RING 1: ......a.aaaaa....... o-phthalamide 3.2.3.1.
Class	Type	Log(P) Contribution Description	Comment	Value
Fragment Fragment Carbon ExFragment Electronic Ortho	# 1 # 2 Hydrog SigRho Ring 1	NH2-Amide [a] NH2-Amide [a] 6 aromatic isolating carbons 4 hydrogens on isolating carbons 2 potential interactions; 2.00 used 1 normal ortho interaction	Measured Measured - - WithinRing -	-1.260 -1.260 0.780 0.908 0.384 -1.360
RESULT	DB=17	All fragments measured	CLOGP=4.01	-1.808
logPstar = -1.73

SMILES: CC(=O)Nc1ccccc1Cl ATOM #: 12..3.45.67890.1. ISOC-ID: A......a.aaaaa... FRAG-ID: .1..1.1........2. H-COUNT: 3.....1..1111.... RING 1: .......a.aaaaa... o-chloroacetanilide 3.2.3.1.
Class	Type	Log(P) Contribution Description	Comment	Value
Fragment Fragment Carbon Carbon ExFragment ExFragment Electronic Ortho	# 1 # 2 Hydrog Bonds SigRho Ring 1	NH-Amide [aA] Chloride [a] 1 aliphatic isolating carbon 6 aromatic isolating carbons 7 hydrogens on isolating carbons 1 chain and 0 alicyclic (net) 1 potential interaction; 1.00 used 1 normal ortho interaction	Measured Measured - - - - WithinRing -	-1.510 0.940 0.195 0.780 1.589 -0.120 0.258 -0.850
RESULT	DB=17	All fragments measured	CLOGP=4.01	1.282
logPstar = 1.28

SMILES: OC(=O)c1ccccc1O ATOM #: 12..3.4.56789.0 ISOC-ID: ......a.aaaaa.. FRAG-ID: 11..1.........2 H-COUNT: 1.......1111..1 RING 1: ......a.aaaaa.. salicylic acid 3.2.3.2.
Class	Type	Log(P) Contribution Description	Comment	Value
Fragment Fragment Carbon ExFragment Electronic H-bonding	# 1 # 2 Hydrog SigRho Ring 1	Carboxy (ZW-) [a] Alcohol or Hydroxy [a] 6 aromatic isolating carbons 4 hydrogens on isolating carbons 1 potential interaction; 1.00 used Frag-pair: 1 & 2	Measured Measured - - WithinRing -	-0.030 -0.440 0.780 0.908 0.339 0.630
RESULT	DB=17	All fragments measured	CLOGP=4.01	2.187
logPstar = 2.26

SMILES: Nc1ncnc2n(cnc12)C3OC(CO)C(O)C3O ATOM #: 12.3456.7.890...1.23.45.6.7.8.9 ISOC-ID: .a..a.a...a.a...R..R.A..R...R.. FRAG-ID: 1..2.3..4..5......6...7...8...9 H-COUNT: 2...1.....1.....1..1.21.1.1.1.1 RING 1: ................A.AA....A...A.. RING 2: ......a.a.aaa.................. RING 3: .a.aaaa.....a.................. adenosine
Class	Type	Log(P) Contribution Description	Comment	Value
Fragment Fragment Fragment Fragment Fragment Fragment Fragment Fragment Fragment OrthoEther Carbon Carbon Fusion ExFragment ExFragment ExFragment ExFragment Proximity Proximity Proximity Proximity Proximity Proximity Electronic Electronic	# 1 # 2 # 3 # 4 # 5 # 6 # 7 # 8 # 9 Carbon Branch Branch Hydrog Bonds YCY YCCY YCCY YCCY YCCY YCCCY SigRho SigRho	Primary Amine [a] Aromatic nitrogen (TYPE 2) [aa] Aromatic nitrogen (TYPE 2) [aa] 1-Pyrrole [Aaa] Aromatic nitrogen (TYPE 2) [aa] Ether [RR] Alcohol or Hydroxy [A] Alcohol or Hydroxy [A] Alcohol or Hydroxy [A] Ether in a 5-member ring 5 aliphatic isolating carbons 5 aromatic isolating carbons 2 extended hetero-aromatic iso-C's 1 chain and 0 cluster branch 3 non-halogen, polar group branches 8 hydrogens on isolating carbons 1 chain and 5 alicyclic (net) Fragments 4 & 6: -.32 (-1.09+-1.75) 1 pair over bond 14-13 (AvWt=-.230) 1 pair over bond 16-13 (AvWt=-.230) 1 pair over bond 18-16 (AvWt=-.260) 2 pairs over bond 18-11 (AvWt=-.230) 1 pair over bond 16-14 (AvWt=-.200) 6 potential interactions; 4.39 used 10 potential interactions; 2.70 used	Measured Measured Measured Measured Measured Measured Measured Measured Measured - - - - Chain Group - (COMBINED) - - - - - Branch WithinRing FusedRings	-1.000 -1.140 -1.140 -1.090 -1.140 -1.750 -1.640 -1.640 -1.640 0.130 0.975 0.650 0.620 -0.130 -0.660 1.816 -0.570 0.909 0.780 0.780 0.853 0.704 0.656 1.938 0.572
RESULT	DB=17	All fragments measured	CLOGP=4.01	-2.158
logPstar = -1.05

SMILES: CC(=O)OCC(=O)C3(O)CCC4C2CCC1=CC(=O)CCC1(C)C2C(=O)CC34C ATOM #: 12..3.456..7.8..9.012.3.456..78..9.012..3.4.5..6.78..9 ISOC-ID: A......A.....R....AAA.A.AAV..W.....RAA..A.R......RA..A FRAG-ID: .1..1.1.2..2....3.............4..4..........5..5...... H-COUNT: 3......2........1.221.1.22...1.....22...3.1......2...3 RING 1: .............A....AAA.............................A... RING 2: ....................A.A...................A.A....AA... RING 3: ..........................A..AA....AAA................ RING 4: ......................A.AAA..........A....A........... cortisone ac.
Class	Type	Log(P) Contribution Description	Comment	Value
Fragment Fragment Fragment Fragment Fragment Carbon ExFragment ExFragment ExFragment ExFragment ExFragment Proximity Proximity STEROID	# 1 # 2 # 3 # 4 # 5 Branch Branch Hydrog Bonds Mbonds YCY YCY STRONG	Ester [AA] Carbonyl [AA] Alcohol or Hydroxy [A] Carbonyl [AV] Carbonyl [AA] 19 aliphatic isolating carbons 2 chain and 6 cluster branches 2 non-halogen, polar group branches 29 hydrogens on isolating carbons 3 chain and 20 alicyclic (net) 1 double, 0 triple (isolated bond) Fragments 1 & 2: -.32 (-1.45+-1.84) Fragments 2 & 3: -.42 (-1.84+-1.64) 11-keto steroid	Measured Measured Measured Measured Measured - Combined Group - (COMBINED) - - - -	-1.450 -1.840 -1.640 -1.690 -1.840 3.705 -1.040 -0.440 6.583 -2.160 -0.030 1.053 1.462 1.160
RESULT	DB=17	All fragments measured	CLOGP=4.01	1.832
logPstar = 2.10

SMILES: CCCCCN(CCCCC)CC(O)c1ccccc1 ATOM #: 123456.78901.23.4.5.67890. ISOC-ID: AAAAA..AAAAA.AZ...a.aaaaa. FRAG-ID: .....1..........2......... H-COUNT: 32222..22223.21.1...11111. RING 1: ..................a.aaaaa. 2(N,N-dipentam)1-phenylethanol
Class	Type	Log(P) Contribution Description	Comment	Value
Fragment Fragment Carbon Carbon ExFragment ExFragment ExFragment Proximity	# 1 # 2 Branch Hydrog Bonds YCCY	Tertiary Amine [AAA] Alcohol or Hydroxy [Z] 12 aliphatic isolating carbons 6 aromatic isolating carbons 1 non-halogen, polar group branch 30 hydrogens on isolating carbons 13 chain and 0 alicyclic (net) 1 pair over bond 13-12 (AvWt=-.260)	Measured Measured - - Group - - -	-2.370 -1.340 2.340 0.780 -0.220 6.810 -1.560 0.965
RESULT	DB=17	All fragments measured	CLOGP=4.01	5.405
logPstar = 2.86

SMILES: CCN(CC)CC(O)c1ccccc1 ATOM #: 123.45.67.8.9.01234. ISOC-ID: AA..AA.AZ...a.aaaaa. FRAG-ID: ..1.......2......... H-COUNT: 32..23.21.1...11111. RING 1: ............a.aaaaa. 2(N,N-dietam)1-phenylethanol
Class	Type	Log(P) Contribution Description	Comment	Value
Fragment Fragment Carbon Carbon ExFragment ExFragment ExFragment Proximity	# 1 # 2 Branch Hydrog Bonds YCCY	Tertiary Amine [AAA] Alcohol or Hydroxy [Z] 6 aliphatic isolating carbons 6 aromatic isolating carbons 1 non-halogen, polar group branch 18 hydrogens on isolating carbons 7 chain and 0 alicyclic (net) 1 pair over bond 7- 6 (AvWt=-.260)	Measured Measured - - Group - - -	-2.370 -1.340 1.170 0.780 -0.220 4.086 -0.840 0.965
RESULT	DB=17	All fragments measured	CLOGP=4.01	2.231
logPstar = 2.02

SMILES: CN1CCC24C3Oc5c(O)ccc(CC1C2C=CC3O)c45 ATOM #: 12.345..6.78.9.0.123.45.6.7.89.0.1.. ISOC-ID: A..RAZ..A..a.a...aaa.ZR.A.V.VR...a.. FRAG-ID: .1........2....3...............4.... H-COUNT: 3..22...1......1.11..21.1.1.11.1.... RING 1: .....A..A.AA.....................A.. RING 2: .....A..A...............A.A.AA...... RING 3: .A.AAA................A.A........... RING 4: .....A.............A.AA.A........A.. RING 5: ...........a.a...aaa.............a.. morphine
Class	Type	Log(P) Contribution Description	Comment	Value
Fragment Fragment Fragment Fragment Carbon Carbon ExFragment ExFragment ExFragment ExFragment ExFragment Benzylbond Proximity Proximity Proximity Electronic	# 1 # 2 # 3 # 4 Branch Branch Hydrog Bonds Mbonds Simple YCC=C PCCY YCCY SigRho	Tertiary Amine [ARR] Ether [Aa] Alcohol or Hydroxy [a] Alcohol or Hydroxy [A] 11 aliphatic isolating carbons 6 aromatic isolating carbons 0 chain and 5 cluster branches 1 non-halogen, polar group branch 17 hydrogens on isolating carbons 0 chain and 13 alicyclic (net) 1 double, 0 triple (isolated bond) 2 benzyl bonds to simple aromatics 1 allylic structure 1 phenyl-fragment pair 1 pair over bond 19- 6 (AvWt=-.230) 1 potential interaction; 1.00 used	Measured Measured Measured Measured - - Cluster Group - - - - - - - WithinRing	-2.200 -0.610 -0.440 -1.640 2.145 0.780 -0.650 -0.220 3.859 -1.170 -0.030 -0.300 0.200 0.150 0.517 0.180
RESULT	DB=17	All fragments measured	CLOGP=4.01	0.572
logPstar = 0.76

SMILES: OC(CBr)C(O)C(O)C(O)CBr ATOM #: 12.34..5.6.7.8.9.0.12. ISOC-ID: .A.A...A...A...A...A.. FRAG-ID: 1...2....3...4...5..6. H-COUNT: 11.2...1.1.1.1.1.1.2.. dibromodeoxymannitol
Class	Type	Log(P) Contribution Description	Comment	Value
Fragment Fragment Fragment Fragment Fragment Fragment Carbon ExFragment ExFragment ExFragment Proximity Proximity Proximity Proximity Proximity Proximity Proximity	# 1 # 2 # 3 # 4 # 5 # 6 Branch Hydrog Bonds XCCY YCCY YCCY YCCY XCCCY YCCCY YCCCY	Alcohol or Hydroxy [A] Bromide [A] Alcohol or Hydroxy [A] Alcohol or Hydroxy [A] Alcohol or Hydroxy [A] Bromide [A] 6 aliphatic isolating carbons 4 non-halogen, polar group branches 8 hydrogens on isolating carbons 10 chain and 0 alicyclic (net) 0 F and 2 non-F interactions 1 pair over bond 5- 2 (AvWt=-.260) 1 pair over bond 7- 5 (AvWt=-.260) 1 pair over bond 9- 7 (AvWt=-.260) 2 unbranched XCCCY adjustments (0.15) 1 pair over bond 7- 2 (AvWt=-.200) 1 pair over bond 9- 5 (AvWt=-.200)	Measured Measured Measured Measured Measured Measured - Group - - - - - - - Branch Branch	-1.640 0.200 -1.640 -1.640 -1.640 0.200 1.170 -0.880 1.816 -1.200 0.700 0.853 0.853 0.853 0.300 0.656 0.656
RESULT	DB=17	All fragments measured	CLOGP=4.01	-0.384
logPstar = -0.29

SMILES: CC2C1CCC4C(O)C1(CC(O)C3(O)C2CC(O)C3(C)C)CC4(C)O ATOM #: 12.3.456.7.8.9..01.2.3..4.5.67.8.9..0.1.23..4.5 ISOC-ID: AA.A.AAA.R...A..AR...R....A.AR...A..A.A.AR..A.. FRAG-ID: ...........1.......2....3......4..............5 H-COUNT: 31.1.221.1.1....21.1....1.1.21.1....3.3.2...3.1 RING 1: .......A.A...A..........................AA..... RING 2: .....................A....A.AA...A............. RING 3: ...A.AAA.A...A................................. RING 4: .A.A.........A..AA...A....A.................... dihydrograyanotoxin
Class	Type	Log(P) Contribution Description	Comment	Value
Fragment Fragment Fragment Fragment Fragment Carbon ExFragment ExFragment ExFragment ExFragment Proximity Proximity Proximity	# 1 # 2 # 3 # 4 # 5 Branch Branch Hydrog Bonds YCCY YCCCY YCCCY	Alcohol or Hydroxy [A] Alcohol or Hydroxy [A] Alcohol or Hydroxy [A] Alcohol or Hydroxy [A] Alcohol or Hydroxy [A] 20 aliphatic isolating carbons 4 chain and 6 cluster branches 5 non-halogen, polar group branches 29 hydrogens on isolating carbons 0 chain and 19 alicyclic (net) 1 pair over bond 13-11 (AvWt=-.260) 1 pair over bond 17-13 (AvWt=-.200) 1 pair over bond 23- 7 (AvWt=-.200)	Measured Measured Measured Measured Measured - Combined Group - - - - -	-1.640 -1.640 -1.640 -1.640 -1.640 3.900 -1.300 -1.100 6.583 -1.710 0.853 0.656 0.656
RESULT	DB=17	All fragments measured	CLOGP=4.01	0.338
logPstar = 1.51