FINAL REPORT
on
EVALUATION OF A COMPUTER METHOD TO PREDICT
OCTANOL WATER PARTITION COEFFICIENTS
TECHNICAL DIRECTIVE 12
by
Albert J. Leo
SUPPLEMENT 1.
TEST STRUCTURES: CLOGP at 2N LEVEL
-------
This document has been reviewed and approved for publication
by the Office of Toxic Substances, Office of Pesticides and
Toxic Substances, U. S. Environmental Protection Agency.
Approval does not signify that the contents necessarily reflect
the views and policies of the Environmental Protection Agency,
nor does the mention of trade names or commercial products
constitute endorsement or recommendation for use.
-------
FRAGMENT & FACTOR VERIFICATION: CLOGP RESULTS in Fragment Formula Order
El**i
Ei
ENTERING CLOGP'FOR COMPOUND Ei < i )
THIS IS CLOGP
THIS PROGRAM CALC THE LOG P IN QCTANOL/UATER
USING FRAGMENT CONSTANTS
**###***»««•*«#**
* DAN NO: . 1 *
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM:
N FC(N)
i 0.200
2 0.890
»» THE ATOMS HAVE BEEN ACCOUNTED FOR : ««
1 2
THE CALC LOG P IN OCT/H20 IS « 1.090 ' »
THE OBSD LOG P IN OCT/H20 IS « 0.0 »
Ei
«**#*«* *»#•»»* *##««**W*#WW# #*###«#««*•»*#•*
ER**31
ER
ENTERING CLOGP FOR COMPOUND ER
THIS IS CLOGP
THIS PROGRAM CALC THE LOG P IN OCTANOL/WATER
USING FRAGMENT CONSTANTS
* DAN NO: 2 *
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM:
N FCCN)
i 1 ..090
2 0.130
3 0.355
A 0,355
-------
5 0.355
6 0.355
7 0.355
»» THE ATOMS HAVE BEEN ACCOUNTED FOR • ««
1 234567
THE CALC LOG P IN OCT/H20 IS « 2.995 »
THE OBSD LOG P EN OCT/H20 IS « 0.0 »
E1R
ENTERING CLOGP FOR COMPOUND E1R < 3)
THIS IS CLOGP
THIS PROGRAM CALC THE LOG P IN OCTANOL/UATER
USING FRAGMENT CONSTANTS
* DAN NO. 3 *
***««**«**»*««**
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM:
N FC(N)
1 ® -0.480-*- +.+S
2 0.660
3 0.130
4 0.355
5 0.355
6 0.355
7 0.355
8 0.355
THE CORRECTION FACTORS-
N ICF IAC CF
1 3 2 -0.120
»» THE ATOMS HAVE BEEN ACCOUNTED FOR • ««
1 2345678
THE CALC LOG P IN OCT/H20 IS « 1.965 »
THE OBSD LOG P IN DCT/H20 IS « 0.0 »
E1R
-------
G1**2
G1
ENTERING CLOGP FOR COMPOUND G1 ( 4)
THIS IS CLOGP
THIS PROGRAM CALC THE LOG P IN OCTANOL/UATER
USING FRAGMENT CONSTANTS
**#««*««««***«#*
* DAN NO: 4 *
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM:
N FC(N)
2 0.890
»» THE ATOMS HAVE BEEN ACCOUNTED FOR : ««
1 2
THE CALC LOG P IN OCT/H20 IS « 0.950 »
THE OBSD LOG P IN OCT/H20 IS « 0.0 »
G1
GR$*32
GR
ENTERING CLOGP FOR COMPOUND GR (5)
THIS IS CLOGP
THIS PROGRAM CALC THE LOG P IN OCTANOL/UATER
USING FRAGMENT CONSTANTS
* DAN NO: 5 *
•»*•*«#*#««««**###
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM:
N FC(N)
1 0.940
2 0.130
3 0 . 355
4 0.355
5 0.355
6 0.355
7 0.355
-------
»» THE ATOMS HAVE BEEN ACCOUNTED FOR ««
1 234567
THE CALC LOG P IN OCT/H20 IS « 2.845 »
THE OBSD LOG P IN OCT/H20 IS « 0.0 »
GR
F1<4i«3
F1
ENTERING CLOGP FOR COMPOUND F1 < 6)
THIS IS CLOGP
THIS PROGRAM CALC THE LOG P IN OCTANOL/UATER
USING FRAGMENT CONSTANTS
* DAN NO- 6 *
***** ***********
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM
N FC(N)
1 -Q.58Q
2 0.890
»» THE ATOMS HAVE BEEN ACCOUNTED FOR ««
1 2
THE CALC LOG P IN OCT/H20 IS « 0.510 »
IHE OBSD LOG P IN OCT/H20 IS « 0.0 »
F1
fett
****************************************
FR*«33
FR
ENTERING CLOGP FOR COMPOUND FR (7)
THIS IS CLOGP
THIS PROGRAM CALC THE LOG P IN OCrANOL/UIATER
USING FRAGMENT CONSTANTS
K**«*X**********
* DAN NO 7 *
-------
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EAC!! .'.TG"
N fClN)
1 0.370
2 0.130
3 0.355
A 0.355
5 0.355
& 0.355
7 0.355
»» THE ATOMS HAVE BEEN ACCOUNTED FOR ««
1 234567
THE CALC LOG P IN OCT/H20 IS « 2.275 »
THE OBSD LOG P IN OCT/H20 IS « 0.0 »
FR
*tt4
*tt
USFR**34
WSFR
ENTERING CLOGP FOR COMPOUND WSFR ( 8)
THIS IS CLOGP
THIS PROGRAM CALC THE LOG P IN OCTANOL/WATER
USING FRAGMENT CONSTANTS
* DAN NO 8 *
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM
N FC(N)
1 0.0
2 0.0
3 j>.30Q
A 0.0
15 0.130
6 0.355
7 0.355
8 0.355
9 0 . 355
10 0.355
»» THE ATOMS HAVE BEEN ACCOUNTED FOR ««
-------
1 23456789 10
THE CALC LOG P IN OCT/H20 IS « 2.205 »
THE OBSD LOG F IN OCT/H20 IS « 0.0 »
USFR
MW*Mi
*tt**
FFFFFSR$*227 A
FFFFFSR '
ENTERING CLOGP FOR COMPOUND FFFFFSR ( 9)
THIS IS CLOGP
THIS PROGRAM CALC THE LOG P IN GCTANOL/UATER
USING FRAGMENT CONSTANTS
*»**»**«•*«»*»«»*
* DAN NO 9 *
*«***««*« ****»*«
* DAN NO 9 * WKL NO- 9 *
ftttttXrftt*tt#K*tt**tt*#**tt4**tt****4t#tt»tt
wwNUMBER OF FRAGMENTS WHOSE CONSTANTS ARE NOT AVAILABLE ARE' 1 »*
NO FRAGMENT CONSTANT AVAILABLE FOR
< S-Z >. Z=P, HAL , < X-S-S- >, X=HETEROATOMS ; < C(AL)-S-S-AR >
OR < C(AL)-SF5 > OR OTHER TYPES OF < -S< , < >
KNEF: 1
1LXFR- 6
*«** THE UN-ACCOUNTED ATOMS «*»*
1 23456
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM
N FC(N)
1 0.0
2 0.0
3 0.0
4 0.0
5 0.0
6 0.0
7 0.130
3 0.355
9 0.355
10 0.355
11 0.355
12 0.355
»» THE ATOMS HAVE BEEN ACCOUNTED FOR ««
-------
7 8 9 10 11 12
THE CALC LOG P IN OCT/H20 IS « 1.905 »
THE OBSD LOG P IN OCT/H20 IS « 0.0 »
FFFFFSR
j*ttK*tf
**W*«
I1*»4
11
ENTERING CLOGP FOR COMPOUND 11 (10)
THIS [S CLOGP
THIS PROGRAM CALC THE LOG P IN OCTANOL/UATER
USING FRAGMENT CONSTANTS
DAN NO 10 *
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM.
N FC(N)
1 0.590
2 0.890
»» THE ATOMS HAVE BEEN ACCOUNTED FOR ««
1 2
THE CALC LOG P IN OCT/H20 IS « 1.480 »
THE OBSD LOG P EN OC1/H20 IS « 0.0 »
11
-*#
•<**»*«***#*«* ******•**«•**********#*****«**
/R1»ft35
TR
ENTERING CLOGP FOR COMPOUND IR (11)
THIS IS CLOGP
THIS PROGRAM CALC THE LOG P IN QCTANOL/WA1ER
USING FRAGMENT CONSTANTS
* DAN NO 1 1 *
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
-------
ASSIGNMENT OF FC FOR EACH ATOM
N FC(N)
1 j^L™.
2 0.130
3 0.355
4 0.355
5 0.355
6 0.355
7 0.355
»» THE ATOMS HAVE BEEN ACCOUNTED FOR ««
1 234567
THE CALC LOG P IN OCT/H2Q IS « 3.255 »
THE OBSD LOG P IN OCT/H20 IS « 0.0 »
1N1&1
ENTERING CLQGP FOR COMPOUND 1N1&1 < 12)
THIS IS CLOGP
THIS PROGRAM CALC THE LUG P IN OCTANOL/UATER
USING FRAGMENT CONSTANTS
*tt**)t*«tt* )***•***»
* DAN NO 12 *
>»» POSSIBLE ADDITIONAL CORRECTION FOR T-AMINES"
IF THE LENGTH OF EACH CHACN IS TUO OR MORE CARBON ATOMS LONG
AND NOT MORE THAN ONE OF CHAINS CONTAINS POLAR GROUP,
ADD THE FOLLOWING VALUE TO THE CALC LOGP
( 1 ) IF NO POLAR GROUP PRESENT ADD
X (-0.08) + 0.13
WHERE N = TOTAL NUMBER OF BONDS
(2) IF POLAR GROUP PRESENT : ADD
N X (-0.03) + 0.13
UHERE N = TOTAL NUMBER OF BONDS UP TO THAT CARBON
WHICH CONNECTS TO THE POLAR GROUP
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM-
N FC(N)
1 0.390
2 -2.130
-------
3
4
0.890
THE CORRECT[ON FACTORS
N ICF
1 3
2 4
LAC
CF
-0.240
-0.130
»»'THE ATOMS HAVE BEEN ACCOUNTED FOR ««
1234
THE CALC LOG P IN OCT/H20 IS « 0.120 »
THE OBSD LOG P IN OCT/H20 IS « 0.0 »
*« WARNING MESSAGE FOR DAN NO
HAS BEEN PRINTED OUT »*
12 (WKL NO.
12 )
1N1&1
KrfttttK
**#***»»#**«********»*»**«*******»****»*
1N1&R
ENTERING CLOGP FOR COMPOUND 1N1&R
THIS IS CLOGP
THIS PROGRAM CALC THE LOG P IN OCTANOL/UATER
USING FRAGMENT CONSTANTS
13)
Ktt***-* »»*«**• Mtttttt
* DAN NO 13 «
>»» POSSIBLE ADDITIONAL CORRECTION FOR T-AMINES
IF THE LENGTH OF EACH CHAIN IS TWO OR MORE CARBON ATOMS LONG
AND NOT MORE THAN ONE OF CHAINS CONTAINS POLAR GROUP,
ADD THE FOLLOWING VALUE TO THE CALC LOGP
(1) IF NO POLAR GROUP PRESENT ADD
(N-1) X (-0.08) + 0.13
WHERE N = TOTAL NUMBER (JF BONDS
(2) IF POLAR GROUP PRESENT : ADD
N X (-0.08) + 0.13
WHERE N - TOTAL NUMBER OF BONDS UP TO THAT CARBON
WHICH CONNECTS TO THE POLAR GROUP
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM
N FC(N)
1 0.890
-------
2
3
4
5
6
7
-0.930
0.890
0.130
0.355
0.355
0.355
0.355
0.355
THE CORRECTION FACTORS'
N ICF
1 3
2 4
1AC
CF
-0.240
-0.130
»» THE ATOMS HAVE BEEN ACCOUNTED FOR . ««
1 23456799
THE CALC LOG P [N OCT/H20 IS « 2.385 »
THE OBSD LOG P IN OCT/H20 IS « 0.0 »
** WARNING MESSAGE FOR DAN NO
HAS KEEN PRINTED OUT **
13 (UKL NO: -13 )
1N1&R
)****«*
**# »»*«**«*•**»»«* »»***»**#**»**#*#«*****
1NR&R*»67
1 NR&R
ENTERING CLOGP FOR COMPOUND 1 NR&R
THIS IS CLOGP
THIS PROGRAM CALC THE LOG P IN OCTANOL/WATER
USING FRAGMENT CONSTANTS
14)
* DAN NO- 14 *
»>» POSSIBLE ADDITIONAL CORRECTION FOR F-AMINES
IF THE LENGTH OF EACH CHAIN IS TWO OR MORE CARBON ATOMS LONG
AND NOT MORE THAN ONE OF CHAINS CONTAINS POLAR GROUP,
ADD THE FOLLOWING VALUE TO THE CALC LOtP•
(1) IF NO POLAR GROUP PRESENT - ADD
(N-1) X (-0.08) + 0.13
WHERE N = TOTAL NUMBER OF BONDS
<2) IF POLAR GROUP PRESENT ADD
N X (-0.08) »• 0.13
WHERE N = TOTAL NUMBER OF BONDS UP TO THAT CARBON
WHICH CONNECTS TO THE POLAR GROUP
-------
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM.
N FC(N)
1 0.890
2 -0.500 3.
3 0.130
4 0.355
5 0.355
6 0.355
7 0.355
8 0.355
9 0.130
10 0.355
11 0.355
12 0.355
13 0.355
14 0.355
THE CORRECT EON FACTORS'
N ICF IAC CF
1 3 2 -0.240
242 -0.130
»» THE ATOMS HAVE BEEN ACCOUNTED FOR ««
1 2 3 4 5 6 1 8 9 10 11 12 13 14
THE CALC LOG P IN OCT/H20 IS « 3.830 »
THE OBSD LOG P IN OCT/H20 IS « 0.0 »
*» WARNING MESSAGE FOR DAN NO 14 (WKL NO 14 )
HAS BEEN PRINTED OUT **
1 NR&R
1N1MR
ENTERING CLOGP FOR COMPOUND 1N1&1R ( 15)
THLS IS CLOGP
THIS PROGRAM CALC THE LOG P IN OCTANOL/UATER
USING FRAGMENT CONSTANTS
* DAN NO 15 *
»»> POSSIBLE ADDITIONAL CORRECTION FOR T-AMINES-
IF THE LENGTH OF EACH CHAIN IS TWO OR MORE CARBON ATOMS LONG
AND NOT MORE THAN ONE OF CHAINS CONTAINS POLAR GROUP.
ADD THE FOLLOUING VALUE TO THE CALC LOGP
(1) IF NO POLAR GROUP PRESENT ADD
-------
X (-0.08) + 0.13
WHERE N = TOTAL NUMBER OF BONDS
(2) IF POLAR GROUP PRESENT . ADD
N X (-0.08) + 0.13
UIHERE N = TOTAL NUMPER OF BONDS UP TO THAT CARBON
WHICH CONNECTS TO THE POLAR GROUP
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM-
N FC(N)
1 0.890
2 -2.1 80 —* -J. 7ff
3 0.890
4 0.660
5 0.130
6 0.355
7 0.355
'8 0.355
9 0.355
10 0.355
THE CORRECTION FACTORS
N ICF
1 J
2 3
3 A
IAC
*1
*-
4
CF
-0.240
-0.120
-0.130
»» THE ATOMS HAVE BEEN ACCOUNTED FOR ««
1 23456789 10
THE CALC LOG P IN OCT/H20 IS « 1.675 »
:u: '.re r- IN OCT/H20 is « o.o »
"'•:::: MESSAGE FOR DAN NO- 15 (WKL NO
HAS BEEN PRINTED OUT **
IN1&1R
#»fc**«fc*ttft# »*****#**#* KW*K*###fr**fr#tt**H *
T6NJ1>*103
T6NJ
ENTERING CLOGP FOR COMPOUND T6NJ
THIS [S CLOGP
THIS PROGRAM CALC THE LOG P IN OCTANOL/UATER
USING FRAGMENT CONSTANTS
*tt
16)
DAN NO
16
-------
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM
N FC(N)
1 -1.120
2 0.355
3 0.355
4 0.355
5 0.355
6 0.355
»» THE ATOMS HAVE BEEN ACCOUNTED FOR ««
1 23456
THE CALC LOG P IN OCT/H20 IS « 0.655 »
THE OBSD LOG P IN OCT/H20 IS « 0.0 »
T6NJ
tttttt*-J**Mtttt**tttttt*»tttt*)**tt-*tt**tt*ttttttK*ttttKtttttttt
T5NJ A**MO /?.
T5NJ A
ENTERING CLOGP FOR COMPOUND T5NJ A (17)
THIS IS CLOGP
THIS PROGRAM CALC THE LOG P IN OCTANOL/UATER
USING FRAGMENT CONSTANTS
* DAN NO 17
*»«* THE UN-ACCOUNTED ATOMS »***
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM
N FC
-------
THE CALC LOG P IN OCIYH20 IS « 2.310 »
THE OBSD LOG P IN OCT/H20 IS « 0.0 »
T5NJ A
•***<*«***# *******************************
F5NJ AR$*104 /).
T5NJ AR
ENTERING CLOGP FOR COMPOUND T5NJ AR
THIS IS CLOGP
THIS PROGRAM CALC THE LOG P IN OCTANOL/UATER
USING FRAGMENT CONSTANTS
18)
*«***»*#********
* DAN NO 18 *
**** THE UN-ACCOUNTED ATOMS
1
****
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM
N FC
-------
THIS PROGRAM CALC THE LOG P IN QCTANOL/UATER
USING FRAGMENT CONSTANTS
KttrfWfr*•««*«« ***XW
f- DAN NO. 19 *
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM
N FC(N)
1 0.0
2 0.110
3 0.130
4 0.355
5 0.355
6 0.35i
7 0.355
3 0.355
»» THE ATOMS HAVE BEEN ACCOUNTED FOR ««
1 2345678
THE CALC LOf. P IN OCT/H20 IS « 2.015 »
THE OBSD LUG P IN OCT/H20 IS « 0.0 »
ONR
*##***•**#**»###»****#*****«*****#**»*»#*
T5NOJ***6
T5NOJ
ENTERING CLOGP FOR COMPOUND T5NOJ ( 20)
THIS IS CLOGP
THIS PROGRAM CALC THE LOG P IN OCTANOL/UATER
USCNG FRAGMENT CONSTANTS
>t DAN NO 20 *
IT GETS HERE, NO TRANSFER
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM-
N FC(N)
1 -0.980 3.
2 0.0
3 0.355
4 0.355
5 0.355
-------
»» THE ATOMS HAVE BEEN ACCOUNTED FOR .
12345
THE CALC LOG P IN OCT/H20 IS « 0.035 »
THE OBSD LOG P IN OCT/H20 IS « 0.0 »
T5NOJ
fcttttttw*
**»*«**** X ft**** *)*«*************»*****#**
T6NJ A0$*107
T6NJ AO
ENTERING CLOGP FOR COMPOUND T6NJ AO < 21 )
THIS IS CLOGP
THIS PROGRAM CALC THE LOG P IN OCTANOL/UATER
USING FRAGMENT CONSTANTS
* DAN NO 21 *
****««•*«*••*******
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM
N FC(N>
1 0.0
2 -3.460
3 0.355
A 0.355
5 0.355
6 0.355
7 0.355
»» THE ATOMS HAVE BEEN ACCOUNTED FOR ««
1 234567
HIE CALC LOG P IN OCT/H20 IS « -1.685 »
THE OBSD LOG P IN OCT/H20 tS « 0.0 »
T6NJ AO
*>•)*»«* *
**W >*»***•**********************)(:*********
UN11>ft6
UNI
ENTER[NG CLOGP FOR COMPOUND UN1 ( 22)
THIS IS CLOGP
THIS PROGRAM CALC THE LOG P IN OCTANOL/WATER
USING FRAGMENT CONSTANTS
-------
* DAN NO: 22 *
***«**•»«*•»**#**«
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM.
N FC(N)
1 0.0
2 0.0
3 -1.160
4 0.890
»» THE ATOMS HAVE BEEN ACCOUNTED FOR . ««
1234
THE CALC LOG P IN OCT/H20 IS « -0.270 »
THE OBSD LOG P IN OCT/H20 IS « 0.0 »
WN1
UNRH.H38
UNR
ENTERING CLOGP FOR COMPOUND UNR
THIS IS CLOGP
THIS PROGRAM CALC THE LOG P IN OCTANOL/UATER
USING FRAGMENT CONSTANTS
fc#**W*W* If >»**•#*• *#*fc »******•
23
» DAN NO:
23 *
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM
N FC(N)
1 0.0
2 0.0
3 -0.03Q
4 0.130
5 0.355
6 0.355
7 0.355
8 0.355
9 0.355
»» THE ATOMS HAVE BEEN ACCOUNTED FOR
««
-------
123456789
THE CALC LOG P IN OCT/H20 IS « 1.875 »
THE OBSD LOG P IN OCT/H20 IS « 0.0 »
WNR
******** »***#***#******)••*)***« ****
UN1R**199
UN1R
ENTERING CLOGP FOR COMPOUND WN1R < 24)
THIS IS CLOGP
THIS PROGRAM CALC THE LOG P IN OCTANOL/WATER
UStNG FRAGMENT CONSTANTS
* DAN NO 24 »
*«****•*«**#**«**
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM-
N FC(N)
1 0.0
2 0.0
3 -0.690
4 D.6oO
5 0.130
6 0.355
7 0.355
8 0.355
9 0.355
10 0.355
THE CORRECTION FACTORS.
N ICF IAC CF
1 3 3 0.0
234 -0.120
»» THE ATOMS HAVE BEEN ACCOUNTED TOR ««
12345673910
THE CALC LOG P IN OCT/H20 IS « 1.755 »
THE OBSD LOG P IN OCT/H20 IS « 0.0 »
WN1R
****^
****************************************
WSRc,N1&1*--39
USK&N1&1
ENTERING CLOGP FOR COMPOUND WSR&N1&1 < 25)
-------
THIS IS CLOGP
THIS PROGRAM CALC THE LOG P IN GCTANOL/UATER
USING FRAGMENT CONSTANTS
* DAN NO-
2'5 *
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM"
N FC(N)
1 0.0
2 0.0
3 -2.Q90
4 0.0
5 0.890
6 0.390
7 0.130
3 0.355
9 0.355
10 0.355
11 0.355
12 0.355
THE CORRECTION FACTORS
N ICF
1 3
2 3
IAC
3
4
cr
0.0
-0.240
»» THE ATOMS HAVE BEEN ACCOUNTED FOR ««
1 2 3 4 5 6 7 8 9 10 11 12
THE CALC LOG P IN OCT/H20 IS « 1.355 »
THE OBSD LOG P IN OCT/H20 IS « 0.0 »
USR&N1&1
)*«* )*K « « »« K*t *««*•« tt* W« h 1**rW*1/ hr#W KM ****««**)*«« ft f **)i-K
WN01
UN01
ENTERING CLOGP FOR COMPOUND WN01
THIS IS CLOGP
THIS PROGRAM CALC THE LOG P IN OCTANOL/tJATER
USING FRAGMENT CONSTANTS
H- K X
26)
DAN NO
26
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
-------
ASSIGNMENT OF FC FOR EACH ATOM-
N FC(N)
1 0.0
2 0.0
3 -Q.3AO
4 0.0
5 0.890
»» THE ATOMS HAVE BEEN ACCOUNTED FOR ««
12345
THE CALC LOG P IN OCT/H20 IS « 0.530 »
THE OBSD LOG P IN OCT/H20 IS « 0.0 »
UN01
ft***
*«» ****** *******************************
iU)S1&NR&Smt*210 INFINITE LOOP- PRO6KAM
-------
2 O.O
3 -0.360
4 0.0
0.390
•::: T::Z ,A.TCMS HAVE BEEN ACCOUNTED FOR = ««
12345
THE CALC LOG P IN OCT/H20 IS « 0.530 »
THE OBSD LOG P IN OCT/H20 IS « 0.0 »
WN01
*WS1.&NR&SW1**210 INFINITE LOOP
FIRST CHAR 15 BLANK
PROBLEM IN ULN-TQ-CONNECTION-TABLE ROUTINES. NO ADDITIONAL CONNECTION INFORMATI
ON DERIVED BY CDRIV
RNUNR$«*16
RNUNR
ENTERING CLOGP FOR COMPOUND RNUNR
THIS IS CLOGP
THIS PROGRAM CALC THE LOG P IN OCTANOL/WATER
USING FRAGMENT CONSTANTS
**#***«««•***#«*•«
* DAN NO: 23 *
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM:
N FC(N)
1 0.0
2 0.340 £>.
3 0.130
4 0.355
5 0 . 355
6 0.355
7 0.355
8 0.355
9 0.130
10 0 . 355
11 0.355
12 0.355
< •? A ""^
-------
14
0.355
THE CORRECTION FACTORS:
N ICF
1 3
2 3
IAC
1
CF
0.0
-0.120
»» THE ATOMS HAVE BEEN ACCOUNTED FOR : ««
1 2 3 A 5 6 7 8 9 10 11 12 13 14
THE CALC LOG P IN OCT/H20 IS « 4.030 »
THE DBS!) LOG P IN OCT/H20 IS « 0.0 »
RNUNR
»**#**
*#«###* **#**#**###* «*###*#«*#**###««#•»#»
T6NNJ$«141
T6NNJ
ENTERING CLOGP FOR COMPOUND T6NNJ
THIS IS CLOGP
THIS PROGRAM CALC THE LOG P IN OCTANOL/WATER
USING FRAGME'NT CONSTANTS
28)
DAN NO:
29 *
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM:
N FC(N)
1 0.0
2 -2.140
3 0.355
4 0.355
5 0.355
6 0.355
»» THE ATOMS HAVE BEEN ACCOUNTED FOR : ««
123456
THE CALC LOG P IN OCT/H20 IS « -0.720 »
THE OBSD LOG P IN OCT/H20 IS « 0.0 »
T6NNJ
-------
ONNI&1
ENTERING CLOGP FOR COMPOUND ONN1&1
THIS IS CLOGP
THIS PROGRAM CALC THE LOG P IN OCTANOL/WATER
USING FRAGMENT CONSTANTS
29)
Wttrt* **»«*#«»>**«*
* DAN NO 30 *
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM
N FC(N)
1 O.O
2 -2.380 J.
3 0.0
4 0.890
5 0.890
THE CORRECTION FACTORS
N ICF
1 3
2 3
IAC
2
3
CF
0.120
-0.240
/»> THE ATOMS HAVE BEEN ACCOUNTED FOR <<
12345
THE CALC LOG P IN OCT/I-I20 IS « -0.720 »
THE ODSD LOG P IN OCT/H20 IS « 0.0 »
QNN1&1
ONN1*,Rf*200
ONN1&R
ENTERING CLUGP FOF< COMPOUND ONN1&R
THIS IS CLOGP
THIS PROGRAM CALC THE LOG P IN OCTANOL/WATER
USING FRAGMENT CONSTANTS
30;
««•»#»** *fc***MMWtt
* DAN NO 31 *
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM
N FCXN)
1 n r>
-------
2
3
A
5
6
1
0
9
10
-0.840
0.0
0.890
0.130
0.355
0.355
0.355
0.355
0.355
THE CORRECTION FACTORS:
N ICK
1 3
2 3
IAC
2
3
CF
0.120
-0.240
»» THE ATOMS HAVE BEEN ACCOUNTED FOR • ««
1 23456789 10
THE CALC LOG P IN OCT/H20 IS « 1.835 »
THE OBSD LOG P IN OCT/H20 IS « 0.0 »
QNN1&R
************#-****X***X*X*nV#X#XitHH*#***»#ii UK********* ******* ********************
ft fc* jMtfeft K* rf **• »«««*** ********* A *te ** »*»* rfi»**
1NUNUNR
ENTERING CLOGP FOR COMPOUND 1N1&NUNR
THIS IS CLOGP
THIS PROGRAM CALC THE LOG P IN OCTANOL/UATER
USING FRAGMENT CONSTANTS
31 )
*********»******
* DAN NO 32 »
*******««*******
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM
N FCtN)
1 0.890
2 0.0
3 0.890
4 0.0
5 -0.350 -*• -
6 0.130
7 0.355
3 0.355
'' 0.355
10 0.355
li 0.355
THE COKRECTJQN FACTORS
N ICF
1 3
"» 7
IAC
CF
-0.120
A iS
-------
-0.120
»» THE ATOMS HAVE DEEN ACCOUNTED FOR ««
1 23456789 lO 11
THE CALC LOG f IN OCT/H20 IS « 2.595 »
THE OBSD LOG P IN OCT/H20 IS « 0.0 »
1N1&NUNR
WNR DNUNNUrt*218
WNR DNUNN1&1
ENTERING CLOGP FOR COMPOUND WNR DNUNN1&1
THIS IS CLOGP
THIS PROGRAM CALC THE LOG P IN OCTANOL/WATER
USING FRAGMENT CONSTANTS
32)
* DAN NO 33 »
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM
N
1
i
3
4
5
6
7
3
9
10
1 1
12
13
14
FC(N)
0.0
0.0
-0.030
0.0
-0.670
0.0
0.890
0.890
0.130
0.355
0.355
0.130
0.355
0.355
THE CORRECTION FACTORS'
N ICF
1 3
2 3
3 3
4 3
IAC
3
4
5
6
CF
0.0
0.0
0.0
-0.240
»» THE ATOMS HAVE BEEN ACCOUNTED FOR : ««
1 2 3 4 5 6 7 8 9 10 11 12 13 14
-------
THE CALC LOG P IN DCT/H20 IS « 2.520 »
THE GBSD LOG P IN OCT/H2Q IS « 0.0 »
UNR DNUNN1&1
# #• &• # ft & ft ft ft & ft ft •
•SftftftftWWW ftWft#
T3NTJ A- 3/PS/$»206 /£.
T3NTJ A- 3/PS/
ENTERING CLOGP FOR COMPOUND T3NTJ A- 3/PS/ ( 33)
THIS IS CLOGP
THIS PROGRAM CALC THE LOG P IN OCTANOL/UATER
USING FRAGMENT CONSTANTS
* DAN NO: 3-4
DAN NO: 34 * WKL NO: 33 *
**NUMBER OF FRAGMENTS WHOSE CONSTANTS ARE NOT AVAILABLE ARE: 3 **
NO FRAGMENT CONSTANT AVAILABLE FOR
< N-X >, X=S, P, HAL
NO FRAGMENT CONSTANT AVAILABLE FOR
< N-X >, X=S, P, HAL
NO FRAGMENT CONSTANT AVAILABLE FOR
< S-Z >, Z=P, HAL ; < X-S-S- >, X-HETEROATOMS ; < C< AL) -S-S-AR >
OR < C(AL)-SF5 > OR OTHER TYPES OF < -S<,< >
KNEF: 3
IEXFR: 392
**** THE UN-ACCOUNTED ATOMS : **««
1239
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM:
N FC(N>
1 0.0
2 0.0
3 0.0
4 0.660
5 0.660
6 -2.150
7 0.660
8 0.660
9 0.0
.10 ' 0.660
11 0.660
THE CORRECTION FACTORS:
N THF TAP ,-nr
-------
1
*H
3
0
0
-0.180
-0.180
-0.180
»» THE ATOMS HAVE BEEN ACCOUNTED FOR ««
4 5 6 7 8 >0 11
THE CALC LOC, P IN OCT/H20 IS « 1.270 »
THE Obi'D LOG P IN OCT/H20 IS « 0.0 »
T3NTJ A- 3/PS/
****** )C ***************** ***W**#*#«**fc* » **
®202t*7
202
34)
THIS PROGRAM CALC THE LOG P IN OCTANOL/UATER
USENG FRAGMENT CONSTANTS
* DAN NO 35 *
***** **«*•***»«*»
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM:
N
1
*n
3
4
5
6
7
3
9
10
11
12
13
14
15
16
17
10
19
20
21
FC(N)
0.890
0.660
0.660
0.660
0.660
0.660
0.660
0.660
0.660
0.660
0.660
0.660
0.660
0.660
0.660
0.660
0.660
0.660
0.660
0.660
0.660
0.890
THE CORRECTION FACTORS
N ICF
1 3
TAC
CF
-0.120
on
-------
W> « I ..V
3
4
5
6
7
3
9
10
11
12
13
14
15
16
17
18
19
20
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
A
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
120
120
120
120
120
120
120
120
120
120
120
120
120
120
-0.120
-0.120
-0.120
-0.120
»» THE ATOMS HAVE BEEN ACCOUNTED FOR ««
' 2 ~ _ 7 1 ? 1C 11 12 13 14 15 16 1? 10 19 20 21 22
THE CALC LOG P IN OCT/H20 IS « 12.580 »
THE ODSD LOG P IN OCF/H20 IS « 0.0 »
202
20R*MQ
2QR
ENTERING CLOGP FOR COMPOUND 20R
THIS IS CLOGP
THIS PROGRAM CALC THE LOG P IN OCTANOL/UATER
USING FRAGMENT CONSTANTS
35)
* DAN NO. 36 *
»*****•* w ***»**»«
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM
N
1
n
3
4
5
6
7
8
9
FC(N)
0.890
0.660
-0.61Q
0.1 30
0.355
0.355
0.355
0.355
0.355
THE CORRCCTION FACTORS
N
rrr
TAP
-------
1 3 2 -0.120
233 -0.120
»» THE ATOMS HAVE BEEN ACCOUNTED FOR . ««
1 23456789
THE CALC LOG P IN OCT/H20 IS « 2.605 »
THE OBSD LOG P IN OCT/H20 IS « 0.0 »
20R
ROR
ENTERING CLOGP FOR COMPOUND ROR
THIS IS CLOGP
THIS PROGRAM CALC THE LOG P IN OCTANOL/UATER
USING FRAGMENT CONSTANTS
»**•*«*«**« »««»*»
* DAN NO 37 *
»)> ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM
N FC(N)
1 0.530
2 0.130
3 0.355
4 0.355
5 0.355
6 0.355
7 0.355
8 0.130
9 0.355
10 0.355
11 0.355
12 0.355
13 0.355
THE CORRECTION FACTORS'
N ICF IAC CF
1 3 1 -0.120
»» THE ATOMS HAVE BEEN ACCOUNTED FOR ««
1 2 3 4 5 6 7 8 9 10 11 12 13
THE CALC LOG P IN OCT/H20 IS « 4.220 »
THE OBsn LOG P rN nr.T/H->n TS « ct a »
-------
ROR
UNR DQ2$*93 J})
UNR D02
ENTERING CLOGH FOR COMPOUND UNR D02 \ 37)
THIS IS CLOGP
THIS PROGRAM CALC THE LOG P IN OCTANUL/UATER
USING FRAGMENT CONSTANTS
»tt*tt*>*tt*«*W frttwfc
* DAN NO. 38 *
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM
N FC(N)
1 0.0
2 0.0
3 -0.030 -* —.23
•4 0.0
5 0.660
6 0.890
7 0.130
8 0.355
9 0.355
10 0.130
11 0.355
12 0.355
THE CORRECTION FACTORS
N ICF IAC CF
1 3 3 0.0
2 3 4 -0.120
3 3 5 -0.120
»» THE ATOMS HAVE BEEN ACCOUNTED FOR • ««
123456789101112
THE CALC LOG P IN OCT/H20 IS « 2.960 »
THE OBSD LOG P IN OCT/H20 [i1 « 0.0 »
UNR DO'J
UNIEKiNG CLGGP KUR COMPOUND T50J
THIS li1 CLOGP
THIS PRfJGIVAM PALH FHF Mir, P UJ n
-------
USING, FKAUMENI CONSTANTS
* DAN NO- 3V »
»» ASSIGNMEN1 UF FRAGMENT CONSTANTS AND CUKK'LCT IUN FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM
N r:ClN)
1 -G.080
2 0.355
3 0.355
4 0.355
5 0.355
»)> THE. ATOMS HAVE LCCN ACCOUNTED FOR • «
12345
THE CALC LOG \' ]N OCTVH20 li1 <\ 1.340 »
rut-: UH.VD LOG p IN ocr/H20 is « o.o »
I5UJ
K#Kft «*****« ft****K *•«»*.-«« **ttX »*• X-i**
1U1
ENTERING CLOGP FOR COMPOUND 101 < J9)
THIS Li1 CLUGP
i1 PKOGKAM CALC THE LOG P IN OCTANOL/WAI CK
USCNG FRAGMENT CONSTANTS
* DAN NO 40
»» A-Vi'lUNMENF OF FRAGrtLNT CONS 1 AN!S AND CORRCCTEDN FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM"
N FC(NJ
f 0.890
2 -1.540
3 0.890
I HE COKKECfLON FACTORS.
N CCF I AC CF
1 J 2 -0.120
»» THE ATOMS HAVE UEfN ACCOUNTED FUR • ««
-------
1 2 3
IHF CALC LOG P IN OCT/H20 IS « 0.120 »
THE OBSD LOG F1 [N OC1/H20 IS « 0.0 »
101
*###y-*#V*#1lt->tt*-6**###V-V-H*il-#y~fi####**tt*KK*K¥#
* »* K M* X- )HHt *»*fr rf**rt K * fc* X Ot * * « rf *** fcWttta X *•* M*
liNIhKLNU CLOUl' l:0k COMh'UlJND UPK&R&K ( 40)
FHI5 Li1 CLOGP
IHIi1 KKOtKAM CALC I HE LOG P IN OCT ANOL/UATliK
USCNU FRAGMENT CONST AN Fi1
* DAN Nl) 41 *
»» ASi'iGNhENI OF TRAGMENT CONSTANTS AND CORKLCTION FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM:
N
1
2
3
4
5
6
7
8
9
10
1 1
12
13
14
15
16
17
18
19
20
FC(N)
0.0
-2.450
0.130
0.355
0.355
0.355
0.355
0.355
0.130
0.355
0.355
0.355
0.355
0.355
0.130
0.355
0.355
0.355
0.355
0.355
THE CORRECTION FACTORS:
N ICF IAC CF
1 30 0 -0.240
»» THE ATOMS HAVE BEEN ACCOUNTED FOR ««
1 2 3 4 5 6 7 8 91011 1213141516171819 20
THE CALC LOG I' IN OCT/H20 IS « 3.025 »
THF nftsn i nr. p TN nrr/H^n r? « o o »
-------
QPR&R&R
•*#<#«*»$
*»tt*Ktefc
OS1&1<|5*9
OS1&1
ENTERING CLOGP FOR COMPOUND OS1M ( 41)
THIS IS CLOGP
THIS PROGRAM CALC THE LOG P IN OCTANOL/UATER
USING FRAGMENT CONS I ANTS
* DAN NO 42
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM:
N FC(N)
1 0.0
2 -3.010
3 0.890
4 0.390
THE CORRECTION FACTORS-
N ICF IAC CF
1 3 2 -0.120
»» THE ATOMS HAVE BEEN ACCOUNTED FOR ««
1234
THE CALC LOG P IN OCT/H20 IS « -1.350 »
THE OBSD LOG P IN OCT/H20 IS « 0.0 »
OS1&1
*«*•*«•
****************************** **********
US1&R1.H41
OS1&R
ENTERING CLOGP FOR COMPOUND OS1&R < 42)
THIS IS CLOGP
THIS PROGRAM CALC THE LOG P IN OCTANOL/UATER
USING FRAGMENT CONSTANTS
*• DAN NO. 43
»)> AX.SITr.NMFNT HF FRftf.MFNT rnNTTANT^ ANT) mRKFrTTHN FAPTflP^ (<( f
-------
ASSIGNMENT OF FC FOR EACH ATOM,
N FC(N)
1 0.0
2 -2.120
3 0.890
4 0.130
5 0.355
6 0.355
7 0.355
8 0.355
9 0.355
THE CORRECTION FACTORS'
N ICF
1 3
IAC
2
CF
-0.120
»» THE ATOMS HAVE BEEN ACCOUNTED FOR
1 23456789
««
THE CALC LOG P IN OCT/H20 IS « 0.555 »
THE OBSD LOG P IN OCT/H20 IS « 0.0 »
OS1&R
***«*##*******»#****»#*»**»*#***#«****#*
OSR&R**69
OSR&R
ENTERING CLOGP FOR COMPOUND OSR&R
THIS IS CLOGP
THIS PROGRAM CALC THE LOG P IN OCTANOL/WATER
USING FRAGMENT CONSTANTS
43)
DAN NO
44 *
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM.
N FC(N)
1 0.0
2
3
4
5
6
7
8
9
10
11
12
13
14
-------
THE CORRECTION FACTORS
N ICF IAC CF
1 3 2 -0.120
»» THE ATOMS HAVL BEEN ACCOUNTED FOR ««
1 2 3 4 5 6 7 8 91011121314
THE CALC LOG P IN OCT/H20 IS « 2.070 »
THE OBSD LOG P IN OCT/H20 IS « 0.0 »
Oi'R&R
WKH *««*«•** ************** »***•* W**»***fc*«fr
T5SJ A0$tf109 £,
T5SJ AO
ENTERING CLOGF' FOR COMPOUND T5SJ AO < 44)
THIS IS CLOGP
THIS PROGRAM CALC THE LOG P IN OCTANOL/UATER
USING FRAGMENT CONSTANTS
*PttMtf fcttPtttf *tt*
DAN NO. 45 *
*«***»***•**»»********#********)***
» DAN NO- 45 « UKL NO' 44 *
*#»*«*** ********** *#«>**«****#**«*
KWNUMBER OF FRAGMENTS WHOSE CONSTANTS ARE NOT AVAILABLE ARE: 1
NO FRAGMENT CONSTANT AVAILABLE FOR
< -0-0 > , < -(H)O-Y >, Y=S,P,HAL
KNEF 1
IEXFR. 2
**«* THE UN-ACCOUNTED ATOMS **«*
1 2
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM
N FC(N)
1 O.O
2 0.0
3 0.355
4 0.355
5 0.355
& 0.355
-------
»» THE ATOMS HAVE BEEN ACCOUNTED FOR . ««
3456
,rHE CALC LOG P IN OCT/IIZC IJ «,
THE QBSD LOG P IN OCT/H20 IS « 0.0 J)
T5SJ AO
*#****X********#**n**H*¥*¥~***X**t#1i:*VV #*#***#¥ i************.**} trf* X )(
»« -<***»)i *********** ***** K *****««**«#** x##1i,
1SPS&01&01
ENTERING CLOGP FUK COMPOUND 1SPS&OU01
THIS IS CLOGP
THIS PROGRAM CALC THE LOG P IN QCTANOL/UATER
USING FRAGMENT CONSTANTS
DAN NO- 46
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM:
N FC(N)
1 0.890
2 0.0
3 -1.840 3.
4 0.0
5 0.0
6 0.890
7 0.0
8 0.890
THE CORRECTION FACTORS'
N ICF IAC CF
1 30 0 -0.620
»» THE ATOMS HAVE BEEN ACCOUNTED FOR ««
1 2345678
THE CALC LOG P IN OCT/H20 IS « 0.210 »
THE OBSD LOG P IN OCT/H20 IS « 0.0 »
1SPS&01o,01
* y.
US1M
ENTERING CLOGP FOR COMPOUND US1&1
rwr^: T^ n nr.p
-------
THIS PROGRAM CALC THE LOG P IN OCTANOL/UArER
USING FRAGMENT CONSTANTS
* DAN NO. 47 *
*»**«*««*******«
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM
N FC
-------
7
3
9
10
0.355
0.355
0.355
0.355
THE CORRECTION FACTORS
N ICF
1 3
IAC
3
CF
-0.120
»» THE ATOMS HAVE BEEN ACCOUNTED FOR . ««
1 23456789 10
THE CALC LOG P IN OCT/H20 IS « 0.505 »
THE OUSD LOG P IN OCT/H20 IS « 0.0 »
US1&R
USR&R$w70
WSR&R
ENTERING CLOGP TOR COMPOUND USR&R
THIS ES CLOGP
THIS PROGRAM CALC THE LOG P IN OCTANOL/WATER
USING FRAGMENT CONSTANTS
!*«*•»«»« »**«**«* »#*** X ** »*«•*«»
48)
* DAN NO
49 *
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM
N FC(N)
1 0.0
2 0.0
3 -1.280
4 0.130
5 0.355
6 0.355
7 0.355
8 0.355
9 0.355
10 0.130
11 0.355
12 0.355
13 0.355
14 0.355
15 0.355
THE CORRECT[ON FACTORS
N ICF
1 3
IAC
3
CF
-0.120
-------
»» THE ATOMS HAVE BEEN ACCOUNTED FOR ««
1 2 3 4 5 6 7 8 9101112131415
THE CALC LOG f IN OCT/H20 IS « 2.410 »
THE OBSD LOG P [N OCT/H20 IS « 0.0 »
USR&R
**»•* * **«* *** * ** ***«*« it * h * »**• ** x-»w>**»*«*
10PO&R&01*»202 .)},
10PO&R&01
ENTERING CLGGP FOR COMPOUND 1 OPO&R&01 < 49)
THCS IS CLOCP
THIS PROGRAM CALC THE LOG P IN OCTANOL/UATER
USING FRAGMENT CONSTANTS
****»****«*«»*»*
* DAN NO. 50 »
»***»***#****#**
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM
N FC(N)
1 0.890
2 0.0
3 -0.660 -* -2,33
4 0.0
5 0.0
6 0.890
7 0.130
8 0.355
9 0.355
10 0.355
11 0.355
12 0.355
THE CORRECTION FACTORS:
N ICF IAC CF
30 0 -0.240
»» THE ATOMS HAVE BEEN ACCOUNTED FOR ««
1 2 3 4 5 6 7 8 7101112
THE CALC LOG P IN OCT/H20 IS « 2.785 »
THE OBSD LOG P IN OCT/H20 IS « 0.0 »
10PO&R&01
Ht*tttt*fr*ft*
****»**]*jt***4
-------
ENTERING CLQGP FOR COMPOUND 1 OPS&fJI &OK ( 50)
THIS IS CLOGP
CIUS PkOKKAM CALC THE LOG P IN OCTANOL/ WATER
USING FRAGMENT CONSTANTS
* DAN NO 51 *
**»***«**•*#*»***
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM
3.
N
1
o
3
A
5
6
7
a
9
10
1 1
12
13
FC(N)
0.890
0.0
-0,302
0.0
0.0
0.890
0.0
0.130
0.355
0.355
0.355
0.355
0.355
THE CORRECT[QN FACTORS
N ICF IAC CF
1 30 0 -0.620
»» THE ATOMS HAVE DEEN ACCOUNTED FOR ««
1 2 3 4 5 6 7 8 9 10 11 12 13
THE CALC LOG P IN OCT/H20 IS « 2.763 »
THE OBSD LOG P IN OCT/H20 IS « 0.0 »
10PSr«Ol&OR
Ik »**:*** K K»**rf*rfrfterfK* *)**»»*** tt*«*W****-te*»
US1&01*»*1
US1 j.01
ENTERING CLOGP FOR COMPOUND WS1&01 ( 51)
THCS IS CLOGP
THIS PROGRAM CALC THE LOG P IN OCTANOL/UATER
USING FRAGMENT CONSTANTS
* DAN NO 52 *
H»* »#*»«**»*•*»*»
-------
>;» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM
N FC(N)
1 0.0
2 0.0
3 -2.110
5 0.0
6 0.390
THE CORRECTION FACTORS.
N ICF IAC CF
1 3 3 0.0
2 3 5 -0.120
»» THE ATOMS HAVE BEEN ACCOUNTED FOR ««
1 23456
THE CALC LOG P IN OCT/H20 IS « -0.450 »
THE ODSD LOG P IN OCT/H20 IS « 0.0 »
WS1&01
WSR&01
ENTERING CLOGP FOR COMPOUND WSR&01 ( 52)
THIS IS CLOGP
THIS PROGRAM CALC THE LOG P IN OCTANOL/WATER
USING FRAGMENT CONSTANTS
**•»
* DAN NO 53 »
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM
N FC(N)
1 0.0
2 0.0
3 -2.060
4 0.0
5 0.890
6 0.130
7 0.355
8 0.355
9 0.355
10 0.355
1 i 0.355
THE CORRECT IT1N
-------
ICF
3
3
IAC
3
4
CF
0.0
-0.120
»» THE ATOMS HAVE BEEN ACCOUNTED FOR ««
1 234567391011
THE CALC LOG P IN OCT/H20 IS « 0.61 5 »
THE OBSD LOG P IN UCT/H20 IS « 0.0 »
USR&01
US1&OR**212
WS1&OR
ENTERING CLOGP FOR COMPOUND UIS1&OR
THIS IS CLOGP
THIS PROGRAM CALC THE LOG P IN OCTANOL/UATER
USCNG FRAGMENT CONSTANTS
53)
* DAN NO'
54 *
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM
N FC(N)
1 0.0
2 0.0
3 -1.420
4 0.890
5 0.0
6 0.130
7 0.355
8 0.355
9 0.355
10 0.355
11 0.355
THE CORRECTION FACTORS
N ICF
1 3
2 3
IAC
3
5
CF
0.0
-0.120
»» THE ATOMS HAVE BEEN ACCOUNTED FOR ««
1 23456739 10 11
THE CALC LOG P IN OCT/H20 IS \< 1.255 »
THE OBSD LOG P IN GCT/HPR TS « O.O »
-------
WSUOR
USR&QR
ENTERING CLOGP FOR COMPOUND WSR&OR
THIS IS CLOGP
THIS PROGRAM CALC THE LOG P IN OCTANOL/UATER
USING FRAGMENT CONSTANTS
54)
* DAN NO:
55 *
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM:
N
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
FC(N)
0.0
0.0
-0.620
0.0
0 . 1 30
0.355
0.355
0.355
0.355
0.355
0 . 1 30
0.355
0.355
0.355
0.355
0.355
THE CORRECTION FACTORS:
N ICF
1 3
2 3
I AC
3
4
CF
0.0
-0.120
)»> THE ATOMS HAVE DHHK .'.C2CL"~ZL . -.. - ;;::
1 2 3 4 5 6 7 8 910111213141516
THE CALC LOG P IN OCT/H20 IS « 3.070 »
THE OBSD LOG P IN OCT/H20 IS « 0.0 »
WSR&OR '
10PO&01&01$«146
1QPO&01&01
ENTERING CLOGP FOR nOMPGUWn
W«»-KW*WW-X-W
-------
THIS IS CLOGP
THIS PROGRAM CALC THE LOG P IN OCTANOL/UATEK
USING FRAGMENT CONSTANTS
DAN NO 56 *
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM-
N FC(N)
1 0.890
2 0.0
3 -2.290
4 0.0
5 0.0
6 0.890
7 0.0
8 0.890
THE CORRECTION FACTORS-
N ICF IAC CF
i 30 0 -0.620
»» THE ATOMS HAVE BEEN ACCOUNTED FOR ««
12345678
THE CALC LOG P IN OCT/H20 IS « -0.240 »
THE OBSD LOG P IN OCT/H20 IS « 0.0 »
10PO&U1&01
10FO&U1&OR'I>*43
10PO&01&UR
ENTERING CLOGP FOR COMPOUND 10PO&01&DR < '36)
THIS IS CLOGP
THIS PKOGRAM CALC THE LOG P IN OCTANOL/UATER
USING FRAGMENT CONSTANTS
* DAN NO 57 •*
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM
N FC(N)
1 0.890
? 00
-------
3
4
5
6
7
3
9
10
11
12
13
0.0
0.0
0.890
0.0
0.130
0.355
0.355
0.355
0.355
0.355
THE CORRECTION FACTORS'
N ICF
1 30
IAC
0
CF
-0.620
»» THE ATOMS HAVE BEEN ACCOUNTED FOR . ««
1 2 3 4 5 6 7 8 9 10 11 12 13
THE CALC LOG P IN OCT/H20 IS « 1.355 »
THE OHSD LOG P IN OCT/H20 IS « 0.0 »
10PO&Q1&OR
1QFQ&Q1&Q1R$«2Q3
10PO&01&01R
ENTERING CLOGP FOR COMPOUND 10PO&01&01R
THIS IS CLOGP
THIS PROGRAM CALC THE LOG P IN OCTANOL/UATER
USING FRAGMENT CONSTANTS
57)
* DAN NO. 58 *
»»*•««* WMPWttWKWK*
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM.
N
1
*>
3
4
5
6
7
a
9
f 0
11
12
13
14
-1
FC(N>
0.890
0.0
,500
0.0
0.0
0.090
0.0
0.660
0.130
0.35f>
0.355
0.355
0.355
-------
THE CORRECTION FACTORS
N ICF IAC CF
1 30 0 -0.930
»» THE ATOMS HAVE BEEN ACCOUNTED FOR
-------
THE CALC LOG P IN OCT/M20 IS « 1.310 »
THE OBSD LOG P IN OCT/H20 IS « 0.0 »
WNR I)OFOd«01&01
********##K****.#«***n**K******i****#*«#*#K*
*«** * **•* w *•*** »***#*#****»*# **************
LINTERENG CLOGP FOR COMPOUND 151 < 59)
THIS IS CLOGP
THIS PROGRAM CALC THE LOG P IN OCTANOL/UATER
USING FRAGMENT CONSTANTS
* DAN NO 60 *
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM
N FC(N)
1 0.890
2 -0.790
3 0.890
THE CORRECTION FACTORS
N ICF IAC CF
1 3 2 -0.120
»» THL ATOMS HAVE BEEN ACCOUNTED FOIM ««
1 2 3
THE CALC LOG P IN OCT/H20 IS « Q.870 »
THE OBSD LOG P IN OCT/H20 IS « 0.0 »
1S1
1
1SR
ENTERING CLOGP FOR COMPOUND 1 SR < 60)
THIS ES CLOGP
THIS PROGRAM CALC THE LOG P IN OCTANOL/WATER
USING FRAGMENT CONSTANTS
DAN NO 61 *
-------
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM:
N FCCN)
1 0.890
2 0.030
3 0.130
4 0.355
5 0.355
6 0.355
7 0.355
8 0.355
THE CORRECTION FACTORS:
N ICF
1 3
IAC
CF
-0.120
»» THE ATOMS HAVE BEEN ACCOUNTED FOR : ««
1 2345678
THE CALC LOG P IN OCT/H20 IS « 2.705 »
THE OBSD LOG p IN OCT/H20 IS « 0.0 »
1SR
RSR$*71
RSR
ENTERING CLDGP FOR COMPOUND RSR
THIS IS CLOGP
THIS PROGRAM CALC THE LOG P IN OCTANOL/ WATER
USING FRAGMENT CONSTANTS
61 )
***:•*»#*»****«***
* DAN NO: 62 #
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM:
N FC(N)
1 0.770
2 0.130
3 0.355
4 0.355
5 0.355
6 0.355
7 0.355
8 0.130
9 0.355
10 0.355
11 0.355
12 0.3
-------
13
0.355
THE CORRECTION FACTORS'
N ICF
1 3
IAC
1
CF
-0.120
»» THE ATOMS HAVE BEEN ACCOUNTED FOR ««
i 2 3 4 5 6 7 8 9 10 11 12 13
THE CALC LOG P IN OCT/H20 IS « 4.460 »
THE OBSD LOG P IN OCT/H20 IS « 0.0 »
RSR
***»»»*#*# »***»*•**##**»*#***« K****»****»
T5SJ*«108
rssj
ENTERING CLOGP FOR COMPOUND T5SJ
THIS IS CLOGP
THIS PROGRAM CALC THE LOG P IN OCTANOL/UATER
USING FRAGMENT CONSTANTS
62)
**•***» W*XK»*tf *W«
* DAN NO 63 *
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM-
N FC(N)
1 0.360
2 0.355
3 0.355
4 0.355
5 0.355
»» THE ATOMS HAVE BEEN ACCOUNTED FOR ««
12345
THE CALC LOG P IN OCT/H20 IS « 1.780 »
THE OBSD LOG P IN OCT/H20 [S « 0.0 »
T5SJ
1SS1'&«225
1SS1
ENTERING CLOGP FOR COMPOUND 1
-------
THIS IS CLOGP
THIS PROGRAM CALC THE LOG P IN OCTANQL/WATER
USING FRAUMENT CONSTANTS
DAN NO 64 *
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM
N FC(N)
1 0.890
2 0.0
3 0.110
4 0.890
THE CORRECTION FACTORS
N ICF IAC CF
1 3 2 0.0
2 3 3 -0.120
»» THE ATOMS HAVE BEEN ACCOUNTED FOR ««
1234
THE CALC LOG P IN OCT/H20 IS « 1.770 »
THE OBSD LOG P IN OCT/H20 [S « 0.0 »
1SS1
RSSR*w226
RSSR
ENTERING CLOGP FOR COMPOUND KSSR < 64)
THIS IS CLOGP
THIS PROGRAM CALC THE LOG P IN OCTANOL/UATCR
USENG FRAGMENT CONSTANTS
* DAN NO' 65 *
#«*#«•**»*•*««•**» a
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM
N FC(N)
1 0.0
2 0.750
3 0.130
4 0.355
5 0.3-35
-------
6
7
8
9
10
1 i
12
13
14
0.355
0.355
0.355
0.130
0.355
0.355
0.355
0.355
0.355
THE CORRECTION FACTORS
N ICF
1 3
2 3
IAC
1
2
CF
0.0
-0.120
>»> THE ATOMS HAVE BEEN ACCOUNTED FOR
1
3 4 5 6 7 8 9 10 11 12 13 14
THE CALC LOG P IN OCT/H20 IS « 4.420 .»
THE ODSD LOG P IN OCT/H20 IS « 0.0 »
RSSR
1M1
I£N1L-RING CLOGP FOR COMPOUND »r!1
THIS IS CLOGP
THIS PROGRAM CALC THE LOG P IN OCTANOL/UATER
USING FRAGMENT CONSTANTS
65)
* DAN NO
66 *
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS
ASSIGNMENT OF FC FOR EACH ATOM-
N FC(N)
1 0.890
2 -2.150
3 0.890
THE CORRECTION FACTORS'
N ICF
1 3
IAC
CF
-0.120
»» THE ATOMS HAVE BEEN ACCOUNTED FOR ««
1 2 3
THE CALC LOG P IN OCT/H20 IS « -0.490 »
-------
THE OBSD LOG P IN OCT/H20 IS « 0.0 »
1M1
Ktttt*** ^W^MWlitfKWftttttWWftttftfrWfc^WttWVfcrfWWWWW
»*«•**«*»«•**»«***** »*•**-****»*»*****»*•****
1 MRUM6
1MR
ENTERING CLOGP TOR COMPOUND 1 MR ( 66)
THIS IS CLOGP
THIS PROGRAM CALC THE LOG P IN OCTANOL/UATER
USING FRAGMENT CONSTANTS
* DAN NO 6/ *
tttt* X M ^ tt »rt rt K X-« K V *
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT UF FC FOR EACH ATOM.
N FC(N>
1 0.890
2 -1.030
3 0.130
A 0.355
!> 0.355
6 0.355
V 0.3'J5
B 0.355
THE. CORRECT TON FACTORS-
N [CF IAC CF
1 3 2 -0.120
»» THE ATOMS HAVE KEEN ACCOUNTED FOR <
1 J 3 4 5 6 7 d
THE CALC LOG P [N OCTYH20 JS « 1.A45 »
THE UBJD LOG I-' IN OCT/H20 IS « 0.0 »
1MR
L-NTERI.NG ci.nr.i- FOR CUMF-UUND r
-------
* DAN NO 6d *
» * f ¥ ¥. X- )f W* X K* )*M X v
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OH FC FOR EACH ATOM
N
1
2
3
4
5
6
/
u
9
10
11
12
13
FC(N)
-0,- Q9Q
0.130
0.355
0.355
0.355
0.355
0 . 355
0.1 30
0.355
0 . 355
0.355
0.355
0.355
THE CORRECTION FACTORS.
N ICF 1AC Cl-
1 o 1 -0.i20
»» THE A lOMS HAVE KEEN ACCOUNTED FOR ««
1 '2 3 4 5 6 7 8 910111213
THE CALC LOG P IN OCT/H20 LS « 3.600 »
THE OtfSD LOG P IN OCT/H20 IS « 0.0 »
KMR
UNR
UNR DM1
ENTERING CLUGP I'Ok COMF'OUND UNR Dnl ( 68)
THIS IS CLUGP
rins pRoi.KArt UALC THE LUG P IN GCTANUL/UATEK
UitNG FUAGnLNT CUNS'lANFi1
> DAN NO 69 *
»» ASSIGNMENT OF FRAGMENT CONSTANTS fiND CORRECTION FACFOKS < <. <
ASSIGNMENT UF hU FOR EACH ATOM
N FC(N)
1 0.0
2 0.0
3 -0.030
4 -0.370
-------
5
6
/
Q
9
10
11
0.3VO
0.130
0.335
0.355
0.130
O.J55
0.355
THE CORRECTION FACTORS
N JCF
1 J
2 3
IAC
LT
0.0
-0.120
)>» THE ATOMS HAVE BEEN ACCOUNTED TOR ««
1 23-4567891011
THE. CALC LUL, P IN UCT/H20 IS <.< 2.050 »
THE ODSD LOG I-1 IN OCT/H20 IS « 0.0 »
UNR DM1
X W-th-Wft * rf**M K J* H P )H< *. )t K X Kfc )• *W*
•« » tt K Jt X H * * A fc » V rf* n rf * *•* »*tt« * *fc h* ** ft* fc** fc***
T5MJ**- i05
T5MJ
L:NTI£RING CLOGP FOR COMF-OUND TSMJ
THIS IS CLUGP
THIS PROGRAM CALC THE LOG P IN OCTANOL/WATEK
USING FRAGMENT CONSTANTS
69)
DAN NO. 70 *
»;> ASSIGNMENT Of TRAGMEN1 CONSTANTS AND CORRECT EON FACTORS
ASSCGNMENT OF FC FOR EACH ATOM
N TCtN)
i -0 . a 70
2 0.355
J 0.355
4 0.355
'.; 0.355
>/» THE ATOMS HftVL UEEN ACCOUNTLD I UR
1 2 3 4 L>
THE CALC LOG P IN UCT/IIJO IS *t 0./50 »
THE OBSD LOG I-1 LN LJC f/H20 [S « 0.0 »
-------
* it* fc rttt* > tt V. AV-K XW* rfte X *Wfc *»•* A fc X ***** fc ft**:* ft»
lSPO&01&ri1*204
1SPO&01&M1
ENTERING CLOGP FOR COMPOUND 1SP02,01&M1 < 70)
THIS IS CLOGP
fHli1 PROGRAM CALC THE LOG P IN 0(J FANUL/UAIER
USCNG FR^iGhENf CONST AN ITS
K«M X «-« Hh H )* »«• M-^M «
* DAN NO. V1 *
>>» Ai'i'lGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM
N FC(N)
i u.0^0
j o.e
,5 - 2. 1 80 J.
4 0.0
^> 0.0
6 0.390
7 0.0
8 0.OVO
THE CORRECTION FACTORS.
N icr loc CF
1 30 0 -0.620
)»> I ML ATOMS HAVE BEEN ACCOUNTED ,'--Uk \
12345678
THE CALC LOG P IN OCT/H20 IS « -0.130 »
THE OBSD LOG P EN OCT/H20 IS « 0.0 »
•• *¥ » K- K- )H( H *•* ji *•* «,*•# ***• + * * X KVM** )* It K* K W X K K *• ft- It fc K K A tt* Ji ft« )**« X *•** *!*•• j( tf H. h ^ A K X ft )' H )•
>Httt *rf*-*)t*Mtt4**ttK**rt ft KttKto A fc-Mtf **»*•»# fc)t»*it4*
USR&M1 J>«20V
i:NTEK[NG CLOGP FOR COMPOUND WSR&M1 ( 71 )
THES IS CLOGP
THIS I-'ROGKAM CALC THE LOG P IN OCTANOL/ WftTEK
USING FRAGMENT CONSTANTS
>*•*«*»* KM * W« K- * K V K
x DAN NO 72 *•
-------
»» ASSIGNMENT OF- FRAGMENT CUNi'TANTS AND CORRECTION FACTORS < « '.
ASSIGNMENT
N
i
^
3
4
5
6
/
0
9
10
1 1
Ol- FC FOK EACH
FCuN;
0.0
0.0
-1 .750
0.0
0 . 890
0.1 JO
0.355
0.355
0 . 355
0.355
0.355
ATOM
3.
THE CORRECT [ON FAC FURS'
N ICF I AC CF
\ J 3 0.0
234 -0.120
»» THE ATOMS HAVE BEEN ACCOUNTED FOR ««
1 2 3 A 5 6 1 3 91011
THE CALC LUG I-' IN OCT/H20 IS « 0.925 »
THE OKSD LOG P IN OC1/H20 IS « 0.0 »
USRM11
Ui'1&MK$#79
EN1ERLNC CLOtP KOR COMPOUND Wi'
FHCS I^1 CLUGP
THIS PROGRAM CALC THE LOG P IN OCTANOL/UATER
LISENG FKAUhLNI CONSTANTS
* DAN NU 73 *
««1*M« V tt*? KK
»); Ai'i'Ll.NMfNI OF FRALrMENI CONSTftNTi1 AND CORRECTION KrtCFORS ««
ASSIGNMENT OF FC FOR EACH ATOM
N FClN)
i 0.0
2 0.0
3 - i .720
4 0.890
•> 0.0
6 0.130
7 0.355
8 0.335
7 0.35^
-------
10
11
0.355
0.355
THE. CORRECT 1 UN FACTORS
N ICK
1 3
2 3
[AC
3
'5
CF
0.0
-0.120
»» CHb. ATOMS HAVE KEEN ACCOUNTbD F-OR ««
1 23456 7U91011
THb. CALC LOG P IN OCT/H20 IS « 0.955 »
THE UBSD LOG P IN UCT/H20 IS « 0.0 »
WSl&MR
WSR&rtR
IIN1ER1NG CLOGP FOR COMPOUND USR&MR
THIS EJ CLOGP
THIS PROGRAM CALC THL LOG P IN OCTANOL/UIATER
USING FRAGMENT CONSTANTS
DAN NO
)»; ASSIGNhCNl OF FRAGrtENI CONSTANTS flND CORRECTION FACTORS ««
ASSIGNMENT OF
N
1
2
3
4
'3
A
V
8
y
10
11
1 J
13
14
15
16
THE CORRECTION
N
1
2
I-C I- OR EACH ATOM
FC(N)
0.0
0.0
-1 .100
0.0
0.130
0.355
0.3315
0. JL>5
0.355
0.355
0 . 1 J0
0.355
0.355
0.355
0.355
0.355
FACTORS.
1CF iAC 0-
3 3 0.0
3 4 -0.120
-------
>;>> CHE ATOMS HrWE BEEN ACCOUNTED FOR ««
1 J 3 4 U 6 7 fc} 910111J1J141!>16
IHt CALC LOf, P IN OCF/HUCJ l.i \< 2.5VO »
fllE Ofl?D LOG I-' IN OC1/HJO IS « 0,0 >>
USK&MR
)HtftKK*-Ar«KKft**«K)lr»**Kn*KXXM>-l*hft)til-)lKKX)»1(rf»W-H:fc^
*»***»»*#****»»**«*****«**•**************•
ENTKKING CLUGP FuR COMPOUND f'JMNJ < 74)
FHT5 Li' CLOtP
PHIS PROGRAM CALC 1 HE. LOG P IN OCFANOL/UATER
FRAr.MFNF CUNSFANFS
» DAN NO 75 *
LT GET;; HERE, NO TRANSFER
>:)> rtSSLGNMLNT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM
N M: (N)
1 0.0
2 -0.010 3,
3 0.3DS
4 0.355
5 0.35!>
»» THE ATOMS HAVE DELN ACCOUNTED I-OR ««
1 2 3 4 b
THE CALC LOU I-1 IN OCT/H20 IS
-------
* DAN Nl). 76 *
»» ASSIGNMENT OF FRAGMENT CONS I ANTS AND CORRECT [ON FACTORS ««
" I;.T -r rc rck EACH
i o.o
2 0.0
J -0.060
0.335
0. 3L55
V»> THE ATOMS HAVE BEEN ACCOUNTED FOR • ««
12345
THE CALC LOG P IN OCT/H20 IS « -0.150 »
THE OBSD LOG P IN OCT/H20 IS « 0.0 »
F5MNNJ
*«*rt»hKW*WW^hh*ftH*»«»)f
«)t^*#-4KttrtttW##M«AW#W»teK#tfitArffr44*tott^«H^-tf#K
Qi$*15
Q1
ENTERING CLOGP FOR COMPOUND Q1 (76)
THIS IS CLOGP
THIS PROGRAM CALC THE LOG P IN OCFANOL/UATER
US[NG FRAGMENT CONSTANTS
•* DAN NO 77
»» ASSIGNMEN1 OF FRAGMENT CONSTANTS AND CORRECTION FACTORS * <
ASSIGNMENT OF FC FOR EACH ATOM
N FC(N)
1 -1.640
2 0.890
»» THE ATOMS HAVE BEEN ACCOUNTED FOR ««
1 2
THE CALC LOG P IN OCT/H20 ES « -0.750 »
THE OBSD LOG P IN UCT/H20 IS « 0.0 »
-------
I-INTERLNG CLUGI-1 FUR COMPOUND Qk ( 77)
THIS IS CLOGP
THIS PROGRAM CALC THE LOG P IN OC I ANOL/UATIIR
USING FRAGMENT CONSTANTS
DAN NO 78 *
» KM**
»» ASSJGNrttNF OF FRAGMENT CONSTANTS AND CORRECT EON FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM-
N FCtN)
1 -Q,44G
2 0.130
3 0.3-55
A 0.355
3 0.3'55
6 0.355
7 0.355
»» THE ATOMS HAVE! BEEN ACCOUNTED FOR . ««
1 2 3 4 5 A 7
THE CALC LOG P IN QCT/H20 IS « 1.-465 »
THE OBi'O LOG P IN OCT/H20 [i1
-------
1
5
6
7
» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSCGNMENT OF FC FOR EACH ATOM
N FCXN)
1 -0.230
2 0.3VO
»» THE ATOMS HAVE BEEN ACCOUNTED FOR ««
1 12
THE CALC LUG I' J'N OCT/II20 IS « 0.6oO »
THC GBSD LUG P IN OCT/H20 IS « 0.0 »
SH1
-------
SHR$«49
SHR
ENTER [NG CLOG!1 FOR COMPOUND SHR
THIS IS CLOU1
THIS PROGRAM CALC THE LUG P IN OCTANOL/ WATER
USING FIMkHCNT CONSTANTS
* DAN NO. 81 *
K»K- Kfr V * » * »» K »•##*
»» ALIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF TC FOF< EACH AT Oh
N rC(N)
1 0.620
2 0.130
3 0.355
4 0.355
5 0.355
6 0 . 355
7 0.355
» ) > THE ATOMS HAVE BEEN ACCOUNTED FOR « «
1 J 3 4 5 6 7
THE CALC LOG P IN OCT/H20 IS «L 2.525 »
THE OBSD LOG P IN OCT/H20 ] S « 0.0 »
SHR
Zl t*l 7
Z1
ENTERING CLOGH FOR COMPOUND Zl ( 31 >
THIS ES CLOGP
THJS PKOtKAM CALC THE LUG P IN OCTANOL/WAIEK
USING FRAGMENT CONSTANTS
* DAN NO 32 *
)»/ Ai'SIGNrtENl OF FRAGMENT CONSTANTS AND COKRCCTION FACTORS
ASSIGNMENT OF FC FOR EACH ATOM.
N FC(N)
1 -1.540
2 0.890
-------
»» THE ATOMS HAVE BEEN ACCOUNTED FOR : ««
i 2
THE CALC LOG P IN OCT/H20 IS « '-0.650 »
THE OBSD LOG P IN OCT/H20 IS « 0.0 »
Zi
*WWW*W*WW*WWW**WWW***WWW*«WWWWWWWW*W**WW
ZRt*50
ZR
ENTERING CLOGP FOR COMPOUND ZR
THIS IS' CLOGP
THIS' PROGRAM CALC THE LOG P IN OCTANOL/WATER
USING FRAGMENT CONSTANTS'
w w » * «• w « w wwwwwww*
* DAN NO: 83 *
« W W W « W « * «•«•!* « W tt W W
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM:
N FC < N)
i -\_. OQQ
.2 0.130
3 0.355
4 0.355
5 0.355
6 0.355
7 0.355
»» THE ATOMS' HAVE BEEN ACCOUNTED FOR : ««
i 234567-
THE CALC LOG P IN OCT/H20 IS « 0.905 »
THE OBSD LOG P IN OCT/H20 IS « 0.0 »
ZR
W W * WW»««K««*W**WW«««*W it- *• W W W W W « » K «• •)(• •)(• WWW « W *• W M W -X-«-)t * •» * W « »•» * W * W W W ft it * -tt «• «• •!(•» W W W » W W W W •)(• WWW
*w#*www*«*ww*#w**«*-»w*ww*wwww«www**w*w*«
ZR DNW$«96
ZR DNU
ENTERING CLOGP FOR COMPOUND ZR DNU
THIS IS CLOGP
THIS PROGRAM CALC THE LOG P IN OCTANOL/WATER
USING FRAGMENT CONSTANTS
83)
-------
* DAN NO 34
;;» ASSiGNMENl OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EACH AIOM-
N FC X K ril( K V X K M «tt 1*W K * K » Bit h ««*«**•«* *)(*•*««**
Z1R1.W06. C.
Z1R
ENTERING CLGGI-1 FOR COHPGUND Z1R < 84)
THIS IS CLOGP
THIS PROGRAM CALC THE LOG P IN UC TANOL/UATER
USENG FRAGMENT CONSTANTS
J"rfX X )' rfMK K »)(**•*«* »
* DAN NO- B'j K
»» ASSIliNMENl OF FRAGMENT CONSTANTS AND CORRECTION FACTORS
1 -1 .540 -* -J. 3f
2 0.6oO
3 0.130
4 0.355
L) 0 . 35rJ
6 0.355
t 0.35b
13 0.355
-------
FHL COKRECFEUN FACTORS-
N 1CF iAC Cl:
1 3 2 -O.i20
»» THE ATOMS HAVh SEEN ACCOUNTED FOR . ««
1 234-36 f 8
THE CALC LOG P IN OCT/H2U IS « 0.905 »
THE OBSD LOG P IN OCTYH'JO IS « 0.0 »
«MR
IINTEFUNG CLOGP FOR COMPOUND QMR ( 35)
THIS IS CLOGP
I>I[S I-'ROGKAM CALC THE LOG P IN OC I ANOL/UATEK
USING FRAGMENT CONSTANTS
* DAN NO 36 •*
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM
N FC(N)
1 0.0
2 -1 .11Q_
3 0.130
4 0.355
5 0.355
6 0.355
7 0.355
U 0.355
»» THE ATOMS HAVE BEEN ACCOUNTED FOR ««
1 2345678
THE CALC LOG P IN UCI/H20 IS « 0.7V5 »
THE OBSD LOG P IN OCT/H20 IS « 0.0 »
QMR
1SPZO&01HK205
1SP70&Q1
-------
ENTER ENG CLOGP FOR COMPOUND 1 SPZO&CM ( 86)
THIS IS CLOGP
THIS PROGRAM CALC THE LOG P IN OCrANOL/UAlCR
USING FRAGMENT CONSTANTS
hit* * M * Wtt ii
•* DAN NO- 87 *
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM
N FC(N)
1 0.890
2 0.0
3 -2.500
4 0.0
5 0.0
6 0.0
7 0.890
THE CORRECTION FACTORS"
N ICF IAC CF
1 30 0 -0.620
»» THE ATOMS HAVE BEEN ACCOUNTED FOR ««
1 234567
THE CALC LOG P IN OCT/H20 IS « -1.340 »
THE OBSD LOG P IN OCT/H20 IS « 0.0 »
1SPZO&01
ZSUIR
ENTERING CLOGP FOR COMPOUND ZSWR ( 97)
THIS IS CLOGP
THIS PROGRAM CALC THE LOG P EN OCTANOL/UATER
USING FRAGMENT CONSTANTS
* DAN NO 88
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM:
N FC(N)
i n ft
-------
3
4
5
6
3
9
10
»» THE ATOMS HAVE BEEN ACCOUNTED FOR ««
1 2345673910
THL CALC LOG P IN GCT/H2G IS « 0.315 )>
THE GBSD LGG P IN OCT/H20 [S « 0.0 »
ZSUR
K*K**
KMM*4
ZSUR DNU*tt
-------
THE CALC LOG P IN OCT/H20 IS « 0.610 »
THE OBSD LOG P IN OCT/H2U IS « 0.0 »
DNU
RMMR$*228
RMMR
ENTERING CLOGP FOR COMPOUND RMMR
THIS IS CLOGP
THIS PROGRAM CALC THE LOG P IN OCTANOL/UATER
USING FRAGMENT CONSTANTS
39)
•»*«•***•*« **»*«***
* DAN NO 90 *
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM
N
1
2
3
A
5
6
7
8
9
iO
11
12
13
14
FC(N)
0.0
-0.740
0.130
0.355
0.355
0.355
0.355
0.355
0.130
0.355
0.355
0.355
0.355
0.355
THE CORRECTION FACTORS
N ICF
1 3
2 3
IAC
1
2
CF
0.0
-0.120
»» THE ATOMS HAVE BEEN ACCOUNTED FOR ««
1 2 3 4 5 6 7 3 9 10 11 12 13 14
THE CALC LOG P IN OCT/H20 IS « 2.950 »
THE OBSD LOG P IN OCT/H20 IS « 0.0 »
RMMR
ft***************************************
RMM1R»»229_ #
RMM1R
-------
ENTERING CLOGP FOR COMPOUND RMM1R
THIS IS CLOGP
THIS PROGRAM CALC THE LOG I-1 EN OCTANOL/WATER
USING FRAGMENT CONSTANTS
90)
HN*tt**ttfc*- ••****«*«
* DAN NO 91 *
rf**- It W fc*tt*te«- rffrttW*
« DAN NO-
91 * WKL NO
90 *
**NUMBER OF FRAGMENTS WHOSE CONSTANTS ARE NOT AVAILABLE ARE
NO FRAGMENT CONSTANT AVAILABLE FOR
< CtAL)-NH-NH-C(AL) >
OR < AR-NH-NH-C(AL) >
KNEF 1
IEXFR 2
*»** THE UN-ACCOUNTED ATOMS
1 2
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM•
THE
N
1
2
3
4
5
6
7
8
9
10
11
12
i3
14
CORRECT ION
N
1
FC(N)
0.0
0.0
0.660
0.130
0.355
0.355
0.355
0.355
0.355
0.130
0.355
0.355
0.355
0.355
0.355
FACTORS
3
3
3
I AC
1
Cl-
0.0
-0.120
-0.120
»» THE rtlOMi1 HAVE KEEN ACCOUNTED FUU ««
3 4 5 6 7 a 9101112131415
THE CALC LOG P IN OCT/H2U IS « 4.230
-------
I HE OBSD LUG P IN OCT/H20 IS « 0.0 »
KMM1K
K«t««**«)r «*#•«* K#fffr)*K**to»*K*ttM4 >**)••«* *X « X- lH( *
ZMR
ENTERJNG CLUGP TOR COMPOUND ZMR < 9i )
THIS IS CLOGP
THIS PROGRAM CALC THE LOG P IN GC TANUL/WftTER
USING FRAGMENT CONST ANTi1
A DAN NU *2 *
»» ASi'lGNMENF OH FRAGMENT CONSTANTS AND CURKtICTLON FACTORS ««
ASSIGNMKNF OF FC FOR EACH ATOM
N FC(N)
1 0.0
2 -0.660
3 0.130
L> 0.355
6 O.J55
7 0.35b
0 0.355
»» THL ftTOhS HAVE BEEN ACCOUNTED FOR
1 2345673
THE DfllC LOG P LN OCTVH2U IS « 1.24L> »
THE OUSD LUG H IN GCT/H20 IS « 0.0 »
ZMR
ZSWMk
ENTER TNG CLOGP FOR COMPOUND ZSUMR
THIS IS CLOGP
THIS PROGRAM CALC THE LOG P LN GCTANQL/UATCK
USING 1-KAL.MENT CONSTANTS
x
DAN NU 93 *
-------
ASSIGNMENT OF rfirtGnENT CONS!AN IS AND CORRECT I UN I'AC TORS ««
i UF FI: run LACH
ivi r c ( N )
i 0.0
,}
•4
1
_/
o
7
U
9
10
1 1
o-.o
0.0
0.0
0 . 1 30
0.35i»
0.355
0.355
0.355
0.355
/»> mil ii'llJMS HAVE KELIN ACCOUNTED FOR
123456 78V 1011
Tilt: CALC LUG f [N OC1/H20 J^: <\ 0.40'J »
THE OBi'D LUG P IN UCT/H-ZO 15 \< 0.0 »
ZSWMR
CLOGI1 FOR COMPOUND ZMSW1 ( 93)
THIS IS CLOGP
FH1S PRObRAh CALC THE LOG P IN GCTANUL/ W«l ER
USING FRAGMENT CONSTANTS
H » * )H( >(• >t ft ttrtfc te ft it * K
» DAN NO 94 «
»» Ai,\YIGNhENT 01' FRAGMENT CONSTANT J AND CORRLCT10N I-ACTORS ««
ASSIGNMENT OF FC FOK EACH AfOh:
N FC(N)
1 0.0
2 0.0
3 -2.040
4 0.0
5 0.0
6 0.890
»» THE HFOh." HAVE BEEN ACCOUNTED FOR >.
1 J 3 4 -5 6
THE CALC LOG P JN OCT/H20 IS « -1.100 >s
-------
THE OSSD LUG P JN OCT/H20 IS < < 0.0 »
ZMSW1
IX** 12
1X
ENTERING CLOGP TOR COMPOUND 1X (94)
THIS LS CLUGP
THIS PROGRAM CALC THE LOG P IN OCTANOL/WATEK
USENG FRAGMENT CONSTANTS
< DAN NO 95
»» ASSJUNHENT OF FRAGMENT CONSTANTS AND COkUECTlON FACTORS ««
ASSIGNMENT OF PC FOU EACH ATOM
N FC5
THE UDSD LOG l:' IN OCT/H2U IS « 0.0 >;
IX
*«
*•** X
1 XK
1XR
ENTERING CLOGP FOR COMPOUND n XR ^ 9!>>
THIS IS CLOGP
THIS PROGRAM CALC TIIC LOG P IN OC T ANOL/UATUR
USING FRAGMENT CONST ANT. J1
* DAN NO 96 *
-------
»» ALIGNMENT OF PRhCMENT CONSTANTS AND CORRECTION FACTORS
ASSIGNMENT OF FC FOR E.ACH A fUM
N KlUN;
1 O.t590
2 tK .200
3 0.8VO
4 0.090
5 0.130
6 0.355
V 0.355
0 0.355
V 0.355
iO 0.355
THE CORRECTION FACTOID1
N ICF
1 3
li -I
IAC
cr
-0.360
-0.260
»>, THE AfOh5 HAVE BEEN ACCOUNTED FOR ««
I 2 3 4 5 6 7 :•} 9 10
THE CALC LOG P IN OCTVH20 LS « 4 . 1 135 >/
rut: OBSD LOG !•• IN ocr/n20 is « o.o »
1XR
I 1 0
IZNTEKJNt CLUtP FOR COMPOUND )R
THIS IS CLOCP
i1 I-'ICOGRAM CALC THE LOG P IN UCTANOL/UA1ER
USING FRAbMENl CON.-: TAN fS
96)
* H « « V K * it it 1* rt *•* «it 1*
*• DAN rli) 9T *
KM A
»» M.i'S]&NhLNf OF r-RAUrtCNI CONS (AN IS AND CORRECTION FACTORS ««
Ai'STbNMENT OF FC FOR EACH A I Oh
N rctN;
1 0.390
2 0.1 "JO
-i 0.355
4 0.355
5 0.3G'->
6 0 . J5'5
V O.j'35
-------
>,;> I HE ATOMS HAVE tfEEN ACCOUNT tD l:Ui< . ««
123456?
THE CALC LOG P IN OCI/H20 IS « 2.795 »
I HE UB.VD LUG I-' IN OCT/HL'U IS <\ 0.0 »
IK
L66Jt*1 1 1
L66J
ENT EKING CLOGP FOR COMPOUND L66J ( 97)
TIUS is CLOUP
THIS PROLRAM CALC THE LOG P IN UC fANOL/UAl L"R
U.S'[NG FRAGMENT CONiTANIS1
•* DAN NO 9a
X H*K)l)i KX*
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNnCNT OF PC FOR EACH ATOM
N FC(N)
1 0_.225
2 0.355
3 0.3155
4 0.355
5 0.355
6 0.225
/ 0.355
:3 0.355
9 0.355
10 0.355
»» THE A TOflS HAVE BEEN ACCOUNTED FOR t
123456^0710
THE CALC LUG P IN OCT/H20 IS « 3.290 »
THE ODSD LOG P IN UCT/H2U J S « 0.0 »
L66J
T66
166 UNJ
IINTEK1NG CL'JU1 '"•:" '"J ' " ' ' "" ! ( yy;
THCi1 LS CLOUP
-------
1 l-'RlJGKAfl CALL HIE LUL, V LN UCIANUL/UAI ER
USING FRAGMENT CONSTANTS
- KKV-V
DAN NO 9V
»» ASSIGNMENT 01- FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMEN1 OF FC FOR EACH ATOM-
N FCXN)
1 0.440
2 -1.120
3 0.355
4 0.355
3 0.3b5
6 0.225
7 0.355
d 0.355
9 0.355
10 0.355
»» THE ATOMS HAVE BEEN ACCOUNTED FOU ««
12J4i»67U9lO
THh CALC LOG P IN OCT/H20 IS « 2.030 >/
THE OBSD LOG P IN OCT/H2U IS « 0.0 »
166 UNJ
KM ««»* >Hf *.-* « f- XV- f K« > )*» X fc** K K «
GYGUNK$«220
UYGLJNK-
ENTERING CLOGP FOK COMPOUND GYGUNR ( 99)
1H1S ii1 CLOCK
THJS PKOUlHirt CALC THE LOG P IN OCTANUL/WA I El<
US[NG FRAGrtENl CONSTANTS
* DAN NO 100 *
If GETS HERE, NU TRANSFER
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS
ASSIGNMENT OF FC FOR EACH ATOM-
N FCCN)
1 0.0
2 0.0
3 0.0
4 0.640..
-------
b
6
?
<3
9
10
»» I HE ATOMS HAVE KEEN ACCOUNTED FOR <\«
1 2 Ji 4 5 6 7 d 9 10
THE CALC LOG P IN OCT/H20 IS « 2.545 »
THE OBSD LOG P IN QCT/H20 IS « 0.0 »
GYGUNR
Kit* K# K rt fc***yiHt*«**#**0* »*»»**«<** *»K*W***W**iM »»*»**»** Mtttttttt** )i-M W** *#*«*• »**»«*>«*
NC1**19
NCI
ENTERING CLOGP FOR COMPOUND NC1 ( 100)
THIS IS CLOGP
J PROLRAn CALC THE LOG P IN OCTANOL/UATER
USING FRAGMENT CONSTANTS
DAN NO- 101
»;> ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM
N FC(N)
1 0.0
2 -1.270
3 0.890
x>» I HE ATOMS HAVE BEEN ACCOUNTED TOR «\<
1 2 3
THE CALC LOU P IN UCT/H20 IS « -0.3QO »
I HE OBSD LOt P IN OC T/H20 Ei1 « 0.0 »
NC1
K^*^H^
NCR
LNTERTNG CLUGP I-OR COMPOUND NCR
THES IS CLOGP
-------
Fills PROGRAM CALC THE LOG P IN OCTANGL/tJATER
USCNG FRAUMENT CONSTANTS
* DAN NO. 102 •*
)>» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS
ASSIGNMENT GF FC FOR EACH ATOM
N FC^N)
1 0.0
3 O.i 30
4 0.355
5 0.355
6 0 . 355
7 0.355
fc) 0.355
»» THE ATOMS HAVE BEEN ACCOUNTED FOR ««
123-4-5673
THE CALC LOG P IN OCT/H20 IS « 1.36!5 »
THE" OBSI) LOG P IN OCT/H20 IS « 0.0 »
NCK
NC1R
ENTERING CLOGF'1 I- OR COMPOUND NC1R (102)
THIS I.V CLOGP
IHli1 PROGRAM CALC THE LOG P IN OCTANOL/UA TEk
USING FRAGMENT CONSTANTS
DAN NO- i 03 *
)>» ASSj'tNMENT OF FRAGMENT CONSTANTS AND CORKLCTION FACTORS <\«
ASSJLrNMENT OF FC FOK EACH ATOM
N FC«.N>
1 0.0
2 -0.88U
J -O.ooO
•^ 0.130
r> 0.355
6 0.355
7 0.35L
-------
u
9
0.355
0.35!>
HIE CORRECTION FACTORS
N ICF
1 J
J J
[AC
A»
3
cr
o.o
-0.1.
»» THE ATOMS HAVE BEEN ACCOUNTED FOH <'
1 23456 ? 8 9
THE CALC LOG P IN OCT/H20 IS « 1.565 »
THE OflSD LOU P IN OCT/H20 IS « 0.0 »
NC1R
1VN1&1
ENTERING CLOGP FOR COMPOUND 1VN1&1
THIS IS CLUGP
THIS PROGRAM CALC THE LOG P IN OCTANOL/UATER
USING FKAGMENI CONSTANTS
to*
103)
»» ft »*!(•*«* K^*«H>-X
* DAN NO 104 *
»/> ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSLGNMLNT OF hC FOR EACH ATOM
N FC(N)
1 0.890
2 0.0
3 -3.040
A 0.0
5 0.390
6 0.890
THE. CORRECTION FACTORS-
N 1CF
1 3
2 3
IAC
3
4
CF
0.0
-0.240
»» THE ATOMS HAVE BEEN ACCuUNTt'JD FOR ««
THL :JALC LOG P IN UCT/H20 I.'.1 <,<. -O.oiO /;
THE OfiSD LOU I1 JN OL1/II2U IJ « 0.0 >/
-------
1VNI&1
> W* *ft*« ft* ft* *-ft ***•*••* *•** )m-X)HHi H»)*)f-Xrt P#*4lK Vfth*y 't* Hll f ftKfc )f »«*K Ji-K X * K >lfc )HC t KX-*ftXX>X> ft )(• f H X
*K i
1 N i o,VK
ENTLIRINtr CLUL.P FUR COMPUUND 1N14VR < 104)
THIS IS CLO&P
THIS PKOCRAM CALL THE LUG l> IN OCTANOL/WAT ER
USCNt FRAGHENF CONS FAN Ti,1
DAN NU 105
»» AiSLtNMENT OF FRAGMENT CONSTANTS AND COKkt-ICriUN FACTORS ««
ASSIGNMENT UF F-C FOR EACH ATOM.
N FC» THE ATOMS HAVE BEEN ACCOUNTED FOR .
1 234567891 011
fUL CALC LOG P IN OCT/H20 IS « 0.645 »
THE UDSD LOG P IN UCT/H20 LS « 0.0 »
IN1J.VR
1 VN1
1VN1&R
ENTEK1NG CLOC.P FOR COnPOUND WN1&K < 105)
TH[S [.%' CLGGP
THIS PROGRAM CALC THE LUG P IN OC) ANOL/UATER
USING FRAGMLNF CONSTANTS
-------
» DAN NO: 106 *
* ft # * W * tt W #*tt««Wtttt
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM:
N FC(N)
1 0.890
2 0.0
3 -2.200
4 " 0.0
5 0.890
6 0.130
7 0.355
8 0.355
9 0.355
10 0.355
11 0.355
THE CORRECTION FACTORS:
N ICF
1 3
2 3
IAC
3
A
CF
0.0
-0.240
» » THE ATOMS HAVE BEEN ACCOUNTED FOR : « «
1 2 3 4 5 6 7 8 91011
THE CALC LOG P IN OCT/H20 IS « 1.245 »
THE OBSD LOG F IN OCT/H20 IS « 0.0 »
1 VN1&R
1 NR&VR$*74
1 NR&VR
ENTERING CLOGP FOR COMPOUND 1 NR&VR
THIS IS CLOGP
THIS PROGRAM CALC THE LOG P IN OCT ANOL/ WATER
USING FRAGMENT CONSTANTS
106)
•x- DAN NO: 107 *
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM:
N FC(N)
1 0.890
2 0.0
3 0.0
4 -t
-------
5
6
7
8
9
10
11
12
13
14
15
16
0'. 13©
0.355
0.355
0.355
0.355
0.355
0.130
0.355
0.355
0.355
0.355
0.355
THE CORRECTION FACTORS:
N ICF
1 3
2 3
IAC
CF
-0.120
-0.120
»» THE ATOMS HAVE BEEN ACCOUNTED FOR : ««
1 2 3 4 5 6 7 3 910111213141516
THE CALC LOG P IN OCT/H20 IS « 2.530 »
THE OBSD LOG P IN OCT/H20 IS « 0.0 »
1NR&VR
•)£ 4£ & )f M* ft •)
*#»«*»##**#*«»**•*»*»* *«*#**#***«»*«*#«*«
iQVNU,1$*190
10VN1&1
ENTERING CLOGP FOR COMPOUND 10VN1&1
THIS IS CLOGP
THIS PROGRAM CALC THE LOG P IN OCTANOL/UATER
USING FRAGMENT CONSTANTS
1 07)
W K ¥: » «• * » * «•« « «•« W W »
» DAN NO: 108 *
« tf W W « «• «• * -X- •)(• W * « W «• •»
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM:
N FC
-------
»» THL ATOMi1 HAVE BEEN ACCOUNTED FOR <<
1 J J 4 '3 o 7
THE CALC LOG P JN UCT/H20 IS « -0.110 >;
THb OUSD LOG P EN OCT/H20 IS « 0.0 >;
1UVN1&1
1N1&VOR-HM91
1N1&VUR
CLOGF1 FOIM COrtPOUND 1N1&VQR
THIS I^1 CLOGP
THIS PROGRAM CALC THE LUG P IN OCTANOL/UATER
USING FRAbrtENT CUNSTANTS
108)
* DAN NO 109 v-
»» ASi'iGNMLNT OF FRflGhENl CONi'fANIS AND CORKE.CTLUN l-'ALTORi' ««
Ai'SlGNMENT OF FC FOR EACH ATOM
N I-C
THt OBSD LOG P Jrt uCl/H20 li1 « 0.0 »
-------
1N1&VOR
fc**tfKX**« )')' XK )*•««. tf)i kKfttt#K)H'*rf*»*)f )>• M * »• >• )f H **• A tth X )H*fcft« )( fc *>* X *fc )HC#fc )' n * H*
NCS1
ENTCKING CLIJGP FOR COMPOUND NCi'i t 10?)
THIi1 IS CLQtP
fHii1 l-'kOGK'AM CALC THE LUU P IN
US INC, 1-RAGriENT
K DAN NO. 110 *
»» ASSIUNMENI OF KRAGhLNT CONSTANTS AND CORKEZCFION KALFUR5
ASSIGNMENT OF FC FUR EACH AT Oh
N KC(N)
1 0.0
2 0.0
4 0.090
»» THE ATOMS HAVE BEEN ACCOUNTED FOR ««
1234
THt CALC LOG P IN OCT/H2U IS « 0.410 »
THE OBSD LOG P IN OCT/H20 IS « 0.0 »
NCS1
NCSR'^55
NCSR
ilNTCRLNG CLOGP FOR COMPOUND NCSR < 110)
THES IS CLOGP
THIS PROGRAM CALC THE LOG P IN OCTANOL/WATLIK
USING FRAGMENT CONSTANTS
«••(•* ft K f »M
* DAN NO 1 11 #
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM
N FC ^ N)
1 0.0
.? 0.0
-------
3 0.640
•1 0.1 JO
5 0.355
6 0.355
? 0.355
3 0.355
9 0.355
»» THE ATOMS HAVE BEEN ACCOUNTED FUR
1 2 3456789
THE CALC LOG P IN OCT/H20 IS « 2.545 »
THE OfcSD LOG P [N OCT/H20 IS « 0.0 »
NCSR
NCJ1K
ENTERING CLOGP FUR COhPOUND NCS1K
rHtS1 IS CLOtH
THli1 HKOGIlrth CALC THE LGt, P TN OCTANOL/UATEK
USING FRAdMENF CONST ANTS
DAN NO- 11J »
»» ALIGNMENT OF FRAGMENT CONSTANTS AND CUkRLCTEUN FACTORS ««
ASSIGNMENT OF FC FOU EACH ATOM
N FC ( N )
1 0.0
J 0.0
3 -0.450
4 0.660
5 0.1 30
/ 0.355
8 0.355
9 0.355
10 0.355
THE CORKbCHUN FACTORS
N icr IAC CF
1 3 2 0.120
2 3 3 0,120
334 -0.120
»>> I HE ATOMS HAVL BEEN ACCOUNTED FOR ««
12341,6 7 8910
-------
IHL CALC LOG f1 IN QCT/IIJO IS « 1.995 »
THE OBSD LOG P CN OCI/H20 13 « 0.0 »
NCS1K
*** *** * ** **** J< *** K*HX«*»-*-rf ********•>****• ft
1 VNNUNK*MVS_ y?*® pjfee A., M) relrnvee/ for ;
1 VNNUNR
ENTQRtNG CLOGP rOf< COMPUUND 1 VNNUNR ( 112)
THIS IS CLOGP
FHli' F'KOtKAh CALC FHt LOU P IN OCTANOL/UAIEK
USING FUAUHENT CONS FAN Fi1
ft DAN NO 113 *
DAN NG 113 » WKL NO 112 »
* K n *ft K *»** * K fc* )t< **
»*NUMBER OF FRAGMENTS WHOSE CONSTANTS M'<£ NOT AVAILABLE ARE 2 »x
NO FKAUMENF CONSTANT AVATLABLt! FOR
< CO-NH-N=N- >
UK < CO-N-C(AL), -N=N- >
Uh1 < AK-CO-N-, -N=N- >
NO FRAGMENT CONSTANT AVAILABLE FOR
NONARUhATIC < -N=N-NH2 > , -, -N=N-NH- >
OR \ -N=N-N= > , < -N=N-N-X >, X=HETEROATOMS AND C=Y (Y=N.PJ
KNEF 2
1EXFR j 6
THE UN-ACCOUNTED ATOMS
23456
»;> ASSJtNhENF OF FRAunENT CONSTANTS AND COKKECTEON IACTOKS
ASSIGNMENT DF TC FOR EACH ATOM
N \~C\H >
i 0.090
2 0.0
3 0.0
4 0.0
5 0.0
6 0.0
7 0.1 JO
10 0.355
11 0.5D5
12 0 . 3!>5
THE CORRLCTLON FACIOKS
-------
N LCf- 1AC CF
1 3 3 0.0
2 3 4 0.0
3 J 'j 0.0
4 3 6 - 0.1:
»» THE ATOMS HAVE BEEN ACCOUNTED FOR . <(«
1 7 0 9 10 11 12
THE CALC LOG P IN UCT/H20 IS « 2.675 »
THE OBSD LOG P IN UCT/HJO IS « 0.0 »
iVNNUNR
**•*«» XWfr*
1VUW22
1V1
ENTERING CLOGP FOR COMPOUND W1 ( 113)
THI.S' IS CLUGP
THJi PKOGhAh CALC THE LUG P IN UCTANUL/LJA I b.K
Ui'ING FKAtMENT CONSTANTS
DAN NO - 11 4
»)> Ai'i'ICNMENl OF FRAGMENT CONSTANTS AND CORKLCTION I-AUTURS ««
ASSlLrNMUNT OF FC FOR EACH ATOM
N FC(N)
1 0.890
2 0.0
3 -1.900
4 0.3VO
THE CORRECTION FACTORS-
N ICF IAC CF
1 3 3 -0.1120
»» I HE ATOMS HAVE BEEN ACCOUNT ETD FOR . «< <.
1 J ,? 4
THE CALC LOU F1 IN OCT/II2U IS <\ -0.240 »
THE OBSD LOG P IN OCT/H20 IS « 0.0 »
1V1
** *#rf* ****** 4«*tf«WW«»l(HX*4«j»)»li-<)»*i()tk->-«^*te«-h4»Xhll»h#)i«tt* KM y#K-*Mtf *Ptttt>-*X)t«X*h*
**«*****#***** A***^*«*»#)»**•**«*-#»***»* ATk
1VR<1»*':>6
-------
iVR
ENTERING CLDUP FOR COMPOUND 'l VR < 1l4)
THtS IS CLOGP
THIS PROGRAM CrtLC THE LOG P IN OCTANOL/UAIliU
USENG FRAGhLNI CONSTANTS
* DAN NO 1 i 5 *
>»/ ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM
N TC(N)
1 0.890
2 0.0
3 -1.090
4 "0.1 30
i> 0.355
6 0.355
i 0.355
d O.Jbb
9 0.353
IHt COKRKC1LON FALTURS.
N 1CF iAC CF
1 3 3 -0.120
»» THE ATOhS HAVE BEEN ACCOUNTED FOR ««
1 234-56789
THE CALC LOG P IN OCT/H20 IS « 1.585 »
IHE OBSD LOG P IN OCT/H20 IS « 0.0 »
1 VR
KVK
riNTEKING CLUL.F- FOR COMPOUND RVR < 115)
THIS IS CLOGP
THIS PRDGKAH CALC THE LOG P IN OCTANOL/ WATER
USING FRAGMENT CONSTANTS
* DAN NO 11
:> ASSIGNMENT OF KRAGMEN f CUNSTftNIS nND CORRECTION FACTORS s <«
-------
Ai'.VCGNMENT OF FC FOR EACH ATOM
N TC < N)
1 0.0
2
3
4
5
6
1
8
9
10
1 ?
12
13
14
THfc. CURRI-.CT1UN FACTORS
N I.LF
1 J
[AC
CF
-0.120
»» THE ATOMS HAVE BtEN ACCOUNTED FOR < \ «
I 2 3 4 l> 6 7 b 91011121314
THE CALC LOG P IN OCT/H20 IS « 3.190 »
THE OB5D LUC, P IN OCT/H20 IS « 0.0 »
KVR
1 V1 R**ii9
1V1R
I:NIL-RJ:NG CLOGP FOR COMPOUND WIR
THIS is CLOGP
THIS rROGRflM CALC THE LOG P IN OCTANOL/UATEk
USING FRAGMENT CONSTANTS
116)
< DAN NO 117*
»)> ASSIGNMENT OF FRAGMENT CONS 1 ANTS AND CORRECTION FACTORS ««
ASSIGNMENT UF FC FOR EACH ATOM
N FC(N)
1 0.HVO
^ 0.0
3 -1 . 7.-Q
4 O.ooO
5 0.130
6 O.J55
7 0.355
3 O.J55
V 0
10 O
-------
rut LORRKCIIUN FACTORS
N ICF
1 ,->
2 3
LAC
3
4
CF
-0.120
>/» THF. ATOMS HAVE BEEN ACCOUNTED FOR <<
1234567Q9JO
THE CALC LOG K IN OCT/H20 IS « 1.44r> »
THE OBSD LOG I-' IN OCT/H20 IS Ai'i'lUNhENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSEGNMENT OF FC FUR LACH ATOM
N
1
2
3
4
5
6
7
0
?
10
11
12
FC
-------
IHE CrtLC LOG P IN UC1/HJU J S « 1.!>90 >:
THE GUSI) LUG I-1 EN OC1/II20 15 « 0.0 />
UNR JOV1
LoV
LoV DVJ
£.
I:NIERJ:NG CLQGI- KOR COMPOUND i.6V DVJ
THIS rs CLOGP
THIi1 PRUGRAh CALC THE LUG P IN OCTftNUL/UAlER
U5ENG FkAUMENF CCJNiT,*11!:1
DAN NO
'»/ ASS1L.NMI.NT OF ri";flGnl£Nl CUNi'lANli1 AND CGRRE.C I il)N TAUfURS
AS-i'IGNMLNT UF HJ FOR EACH ATOM
N rC(M)
i 0.0
1
.3
M
*5
6
7
8
-1 .-TO "
0.660
0.660
0.0
-1 . -49!L>
0.66u
0.660 A
THE CORRECTION FACTORS
N LCF
1 1
3
4
L>
13
13
tars
I AC
0
0
0
n
CF
-0.450
-0.5^0
-0.5!>0
0.598
»;) THE ATOMS HAVL" BEEN ACCOUNTED FUR . \ « <;
1 J A 4 5 6 7 8
THE CALC LOG P IN UCT/H20 IS « -0.704 »
THE ObSD LOG P IN OCT/H20 IS « 0.0 »
LAV DVJ
I60YTJ UUSr»*1''2 /l
I60YTJ BUS
ENTEF
-------
THIS PKOtKAh CALC I HE LOG P IN
USCNG FRAGMENT CONSTANTS
» DAN NO i20 *
>/» ASSIGNMENT OF FRAGnENl CONSTANTS AND CORRECTION I-ACTORS ««
ASSIGNMENT OF KC FOR EACH ATOM-
N
1
j
5
4
THE CORKLC7 LON FACTORS.
N iCF I AC CF
1 1 0 -0.3AO
)>» THE ATOMS HAVE BEEN ACCOUNTED FOR
i 234567
THE CALC LOG P IN OCT/H'JO CS « 1.170 »
THE OBSD LOG P IN OCT/H20 IS « 0.0 »
F60Y7J OUS
UVl T>*1><4 £.
OV1
kNILRING CLOGF-' FOR COMPOUND OV1 < 120)
THIS IS CLOGF
THIS PROGRAM CALC THE LOG P EN OCTANOL/ WATEK
USING FRAUrtENT CONSTANTS
* DAN NO 121
*•*** THE UN-ACCOUNTED ATOMS
1
»)> ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF RJ I OK EACH AIOM
N KC
-------
i 0.0
2 0.0
3 -1.140
A 0.890
»» THE ATOMS HAVE BEEN ACCOUNTED FOR \
234
THL CALL LOG P IN OC1/H20 JS'« -0.250 »
THE OBSD LOG P LN OCT/H20 J i1 « 0.0 »
QV1
*•)(*•* KX)Ht*W« *•»«*•«**•»«* fcfc*««fcfc*-)ftt** It *X**ttXtttttf *»lttf*
£.
CWR
IfNILIRING CLOGP I'OR COMPOUND GVK ( 121)
THIS [I1 CLGliP
THIS PROGUAM CALC THE LUG P IN GCTANOL/ WATER
Ui'INO FRAC,MLNT GUNS TAN TS
* DAN NO 122
*»** THE UN-ACCOUNIED ATOfli1
1
»» ASSIGNMENT OF FRAGMENT CONS1AN1S flND CORRECTION FACTORS ««
ASSIUNMENT OF FC FON EACH ATOM
N FC/» THE ATOMS HAVE £;
-------
OVR
* ****** ft*J* )t fcV- ** »"t ***« ****«***• * )!•»***»****•
1V01 t*_»3
iVOl
EN1LRJNG CLOGP FOR COMPOUND 1V01
THIS IS CLOGP
THIS PROGRAM CALC THE LOG P LN QCTANOL/IOATL'U
USING FRAGMENT CONSTANTS
122)
K**Jtfc '<•«* »»»*»**«
* DAN NO- 123 *
»» ASi'EGNhENl OF FRAGMENI CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM-
N rc(N)
1 0.390
2 0.0
3 -1.490
A "oTo
b O.Q90
THE CORRECTION FACTORS
N ICF
1 3
2 3
IAC
3
A
CF
0.0
-0.120
»» THE ATOMS HAVE BEEN ACCOUNTED FOR <•
12345
THE CALC LOG P IN OCT/HJO IS « 0.170 »
THE OBSD LOG P LN OCT/H20 IS « 0.0 »
1V01
1 OVR'M57
10VR
L-:NTL:RING CLOGP FOR COMPOUND IOVR
THCS [S CLOGP
FHIL1 I-'ROGKAM CALC THE LOG P IN OCTANOL/UA f ER
USING FRAGMENT CONSTANTS
( 123>
* DAN NU 124
-------
:>» ASSIGNMENT OF 1-RAGMENT CONSTANT 5 AND COKKLCT10N I ACTORS ««
ASSIGNMENT OF FC FOK EACH ATUM
N rC(N)
1 0.890
2 0.0
3 0.0
4 -0.560^
5 0.130
6 O.J55
7 0.355
8 0.355
? 0.333
lO 0.355
THE CORKECriON FACTORS
N u:r
1AC
cr
0.0
-0.120
»» THE ATOMS HAVE BEL-IN ACCOUNTED FOR ««
12345678910
THE CALC LOG I1 IN OCT/H20 IS « 2.115 »
THE OBSD LOG P IN OCT/H20 ES « 0.0 »
10VR
IVOR
G CLOGI1 FOR COMPOUND IVOR
THIS IS CLUGP
THIS PROGRAM CALC THE LOG P IN OCTANOL/UATER
USING FRAGMENT CONSTANTS
124)
* DAN NO 125 *
»)> ASSIGNMENT OF FRriLiMENl CONSTANTS AND CORRLCIIUN FACTORS
ASSIGNMENT OF FC FOR EACH ATOM
N rc ( N >
1 O.B90
2 0.0
3
5
6
7
3
9
10
-1 .180.
-------
THE CORRECTION FnCTORS
N ICF
i 3
2 3
J.AC
3
A
CF
0.0
-0.120
»» THE ATOMS HAVE BEEN ACCOUNTED I'OR (
1 J34L>673910
THE CALC LUG P IN (JCI/H2U 15 « 1.4V!> >;
THE UUSD LOG I-1 IN OCT/H20 IS <\ 0.0 »
1 VOR
UNR DV01$«99
UNR DV01
ENTERING CLOGF1 FOR COMF'OUND WNR DV01
THIS ES CLOGP
THJS PKOUUAM CALC THE LOG P IN OCTANOL/UATCR
FRAGMENT CONSTANTS
» P KM H
h It n- It )* «* K V. )••« (t««-JHf- K-
( 125)
* DAN NO 126 *
»» ASSIGNMENT Ol- FRAGMENT CONSTANTS AND CORRECT ION FACTORS ««
ASSIGNMENT OF FC FOR EACH ATUM
N FC lO 1 1 12 13
-------
THE CALC LOG P IN OCT/H20 IS « 2.060 »
THE OBSD LOG P IN OCT/H20 IS <', 0.0 »
WNR OV01
RVDR**76
RVOR
ENTER [NG CLOf.P TOR COMPOUND RVOR
THIS IS CLOGP
THIS PROGRAM CALC THE LOG P IN'OCTANOL/UATER
USCNG FRAGMENT CONSTANTS
A Jl-ftrfW fttttt*« n-)*h W K*
K DAN NO. 12? *
»)> ASSI'GNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR KACH ATOM
N
1
2
J
4
5
6
7
d
9
10
1 1
12
13
14
15
FC ( N )
0.0
-0.090
0.0
0.130
0.355
0.355
0.355
O.J55
0.355
0.130
0.355
0.355
0.355
0.355
0.355
THE
CORRECTION FACTORS
N
1 3
2 3
[AC
CF
0.0
-0.120
»» THE ATOMS HAVE BEEN ACCOUNTED FOR . «< <.
1 2 3 4 5 6 7 B 9 10 11 12 13 14 15
THE CALC LOG P IN OCf/H20 IS <\ 3.600 »
iHt UDSD LOG H IN OCI/H^C IS <\ 0.0 »
RVOR
» )t *.- X- ft -it
T66 bOVjt*1 14 E.
-------
166 HOVJ
1£NTJIRING CLOL.F TOR COMPOUND To6 BOVJ
TUTS is CLOGP
THIS I-'KUGKAM CALC THE LOG P IN
USING FRAGMENT CONSTANTS
127)
* DAN NO
)'
i 28 *
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EACH AI Oh
N FC(N)
1 0.440
2 0.0
J 0.0
4
5
6
1
8
9
10
1 1
-1.400
0.660
0.660
0.130
0.355
ms Viny/
0.355
0.355
THE CORRECTION FACTORS
N ICF
1 1
IAC
0
0
CF
-0.270
-0.550
>;» THE ATOMS HAVE BEEN ACCOUNTED FOR - ««
1 2J45A73910J1
THE CALC LOG P IN OCT/H20 IS < <. 1.0VO »
THE ODS1) LOU P IN OCT/H20 IS « 0.0 >;
To6 UUVJ
10V1R*>90
iOV1R
LNTEKJNL CI.OGI1 FOR COMPOUND 1UV1K
THIS IS f
TIM'S PFcUuRflfl CALC THE LOU P IN OCTANOL/UATER
USING FRuGnENT CONSTANTS
128)
JtJt^i
-------
;"*> ASi'lbNMLMT UF I-KAGMLNT CUfli'TANfi1 AND COkRLCT LUN FACTORS
ASSLGNMKNI (JF I-C FUR EACH ,MU11
N FC I N )
i 0.890
2 0.0
3 0.0
4 - 1 .
t
U
9
10
O.aoO
0.1 .-50
0.355
0 . .5Ljt>
0.355
0.355
0.355
THE CORRECT[UN FACTORS
N 1CF
1 3
2 3
3 3
IAC
2
4
5
CF
0.0
-0.120
-0.1 JO
»» I HE A7UMS HAVE UEEN ACCOUNTED I- OR .
1 23456739)011
FIIE CriLC LOG P IN OC7/H20 IS « 1.835 »
THE OBSD LOG P IN OCT/H20 IS « 0.0 5>
10V1R
**•*«•< tt**fc*«4 k
R*JH13
R
ENTER LNU CLOGf FUR COMPOUND K
FIUS Ii1 CLOGP
fHlS HKOGRAM CALC TIIC LOG P IN OCFANOL/UATER
UXING FRAGMENT CONSTANTS
129)
* DAN NO
»» ASSIGNMENT OF FRAGMENT CONST ANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM
N FCvN)
1 0.551
2 0.355
3 0.35
4 0.355
5 0.3'55
6 0.35?)
-------
»» THE ATOMS HAVE. BEEN ACCOUNTED FOk <
1 2 3 4 '3 6
THE CALC LOG P IN OCT/H20 IS «*****•*******«•****•** MAW *#«•*)* *1<
hUYRfiR**221
MUYR&K
ENTERING CLOGI-1 FOR COMPOUND MUYR&R ^ 130)
THCS IS CLOGP
THIS PKOukAM CALC THE LOG P IN OCTANOL/UATER
USING FRAGMENT CONSTANTS
» K* K «« « M f-V M^HM * I*
* DAN NO 131 *
IT GETS HERE. NO TRANSFER
11 GETS HERE, NO TRANSFER
»» ASSIGNMENT OF FRAGMENT CONS f ANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM"
N
1
2
3
4
5
6
7
n
9
10
1 1
12
13
FC ( N )
0.0
-1 .290
0.130
0.355
0.355
0.355
0 . 355
0.353
0.130
0.355
0.355
0.355
0 . 3'J5
THE CORRECTION FACTORS
N ICF IAC CF
1 3 2 -0.120
»» rilE ATOMS HAVE BEEN ACCOUNTED I-UR <
1 2 3 4 5 A 7 B 9 10 11 12 13
THt CALC LOG P IN OCTVH20 IS « 2.400 />
I HE OBSD LOG P IN OCT/H2U IS \< 0.0 »
-------
flUYK&R
*** X *********** h- * frh***)fH ************ HV *«* K *M *•)••* « It »KM ***** KM « WW )** KK KVhttKXX » *»* * WWW* >
«#**»#*******»********««*************«*•<
1NU1R**144
1NU1R
ENTERING CLOGP FOR COMPOUND 1NU1R •; 131)
THIS I.V CLOI.P
Illli' PROGRAM CALC THE LOU I"1 IN OCFANGL/ WATER
USENG FRAGnENT CONSTANTS
J* **•*>
* DAN NO 13:.' *
IF GETS HERE. NO TRANSI'ER
11 C,I£TS HERE, NO TRANSFER
»» ASSTLNMENI OF fRAGMENl CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT UF FC FUR EACH ATOM
i-t FC(N>
i o.avo
r o.o
3 -j .030
4 O.UO
5 0.353
6 0.355
i1 0.355
fl 0.355
9 0.355
THt CORRECTION FACTORS'
N 1CF IAC CF
1 3 J 0.0
2 J 3 -0.120
»» THE ATOMS HAVE BEEN ACCOUNTED FOR ««
1 23456739
THfc CALC LOG P LN OCT/H20 IS « 1.645 »
THE ODi'D LOG P IN GCT/H20 FS « 0.0 »
1NU1R
»**K It 4)*ttVtttt**X **'»*•*»*** W«hhi*i*KKK*ft-H->t^V*»i.i*«i*rf*)fi*««AHfft*VM»«)t«l**-K^/i1*hJi 1- tt )•• V- K- )f
It fcrf jn ji > Kim )m ******* rt <••*»«•***•****• jnt*)tw*
RNUlR
IZNTERiNG CLOGF' FOR COMPOUND RNU1R < 132)
THLS IS CLOGP
THJS PRUGRAM CALC THE LOG P IN QCTANOL/UA1ER
USCNG FRAGMENT CONSTANTS
-------
* DAN NO 133 *
tt K f **#-4tt * *« > « «* h
LT GETS HERE, NO TRANSFER
IT GETS HCRE, NO TRANSFER
;>» ASSIGNMENT UP FRAGMENT CQNSIANI.V AND CORRECTION FACTORS ««
ASSJGNMENT OF FC FOK EACH ATUM
i4 I~C t N)
1 0.0
3
4
5
6
i'
ij
9
10
1 1
1 2
13
14
0.130
0.355
0.355
0.355
0.355
0.355
0.130
0.355
0.355
0.355
0 . 355
O.J55
THE COK'KECriGN FACTORS
N ICF
1 3
2 3
I AC
1
CF
0.0
-0.120
>»/ THE ATOMS HAVE BEEN ACCOUNTED FUR ««
1 2 3 4 5 6 7 Q 91011121314
THE CALC LUG P IN OCT/H20 IS « 3.770 »
THE UBSD LOG I' IN OCT/II20 IS « 0.0 »
RNU1R
VHN1o.it*-15
VIIN1M
liNTCKINii LLOGI1 FOR COMPOUND VIIN1S.1
1HL,',1 IS LLUGI1
LALC THE LHG p IN UCTANOL/UAII-IR
USJ.NL, FRALMLNf CONSTANTS
* DAiJ NU 1,"i4 *
>J» ASSIGNMENT OF I RAGMENT CON^T.iNfS AND CORRIICT1UN roCTORS ««
ASSIGNrilZNI OF FC FOR EACH ATUM
-------
hi
1
2
3
I- C «> N J
0.0
-12.670
0.0
O.U90
O.Q90
THE CORRECTION FACTORS
N ICF
1 .3
2 3
IAC
CF
0. i JO
-0.1MO
>>>; THE ATOMS HAVE BEEN ACCOUNTED FOR ««
1 2 3 A '5
IHE CALC LUG P IN UCT/HLIO IS « -1.010 »
THE OBSD LOG P IN OCT/H20 IS <\ 0.0 »
VHN1&1
VHN1S.R
L'NTCRING CLUGP FOR COMPOUND VHNl&K
THIS IS CLOGP
THIS PROGRAM C.-.LC THE LOG P IN OCTANUL/UATER
USING FRAGMENT CONSTANTS
< DAN NO
135
>^> ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS
ASSIGNMENT OF FC FOR EACH AIOM
N FC(N)
1 0.0
2 -1.590
3 0.0
4 o.t)yo
5 0.130
6 O.JbS
1 0.35^
B O.J55
9 0.3'>5
10 0..155
THE CORRECTION FACTORS
N ICF
1 J
2 3
I AC
3
CF
•J. 1 JO
-0.240
»» THE AI QMS HAVE BEEN ACCOUNTED FOR
-------
1234
6739 10
THE CALC LOG P IN UCT/H2U IS « 1
THE ODSD LOG I'1 IN OCT/H20 IS « 0,0 »
VHN14R
P- K
WM1
ENTERING CLQGf TOR COMPOUND 1VM1
THIS IS CLQGP
i1 PKOLKAM CALC THE LOG P IN QLTANOL/UAriiK
Ui'lNG
** < luck rt« * M « * X It » «
< 135;
* DAN NO
»» Hi'SJ&NMfNI OF FRAGMENT CONSTANTS AND CORRECTION FACTORS «; «
ASSIGNMENT OF FC FOR EACH ATOM
N TC(N)
1 0.890
2 0.0
4 0.0
5 0.890
THE CDRkECTlON FACTORS
N ICF
1 3
2 3
1AC
J
4
CF
0.0
-0.120
>»> THE ATOMS HAVE fiEEN ACCOUNTED FOR . ««
12345
THE CALC LOG P IN OCT/H2U IS « -l.ObO »
THE DUSD LOG P IN OCT/H20 IS « 0.0 »
1VM1
1MVR
ENItRING CLOGP FOR COMPOUND 1hVK
THIS IS CLOGP
flllS J-ROGKAM CALC THE LOG P IN OCTANOL/UATER
USCNG FRAGMENT CONSTANTS
-------
* DAN NO. 137 *
»» ASSJUNrlL'NI OF F'RAGfltNl CONSTANTS AND CORRECT] ON FACTORS
ASSr&NMENT OF FC FOR LACH ATOM
N FtXN;
1 0.890
2 0.0
3 0.0
4 -1 .010
i 0.130
B
9
10
0.355
Q.355
0.355
THE. CORRECTION FACTORS
N 1CF
i 3
23
iAC
2
4
0.0
-0.120
»; THI£ ATOMi1 HAVE BEEN ACCOUNTLID I- OR < '.
1 234 '5 6 78910
FHf CALC LUG P IN OCT/H20 IS « O
THE ODSD LOG P IN OCT/H20 IS « 0.0
»
1 rtVR
i VMR
ENTERING CLOGP FOR COMfUUND WilR
TH[S [S CLOGP
THIS H-KUtrKftM CALC THE LOG P LN UCTANUL/UATUR
U5ENG FkAUhfNT CONSTANTS
»X-»Kff*K
^ DAN NO 138 x-
»* **** P-** V **** 4*41 fctt
>'» Ai'SLbNhENl OF FKACMEN1 CONSTANTS AND CORRCICllON FACTORS < \-. <
ASJTGNMLNI OF FC FOR LACH AI Oh
N rClN^
1 0.890
2 0.0
3
-------
3
9
10
0.0
0.130
0.3L5
0.355
0.355
0.355
u.355
THE! CORRECTION FACTORS.
N ICf
i 3
2 3
IhC
3
UF
0.0
-0.120
»» THE ATOMS HAVE BEEN ACCOUNTED FQK ««
1 23456 / 3 9 10
THE CALC LOG P EN OCT/H2U IS « 1 . i&5 »
THE OUSD LOG P IN OCT/H2Q [S U 0,0 )>
1VMR
RVMR**77
RVMR
l-INTfLMNC CLOG^ FOR COMPOUND RVMR
iHli1 LS CLOCP
THIS l-KUr.KAM CALC TIIC LOt, P IN OCTANGL/ WATER
U.VINL FK-r.LvMLINr COi-l-iTANTi1
(.« h ii. V * X tf tt )f 1*41 1( M w
DAN NO 139 »
»» ASi'IGNhENT OF FRAGMENT CONi'TANTi' AND CORRECT I UN FACfOki' ««
Ai'SLGWhEMF
N
1
OF FC FOR EACH A I UM
7
13
9
10
1 1
12
13
14
15
THE LOKKEC1ION
N
O.O
-].OgQ
0.0
y, 130
0.355
0.355
0.35'J
0.355
0.355
130
355
355
355
355
0,
0.
0.
0.
0.
0,355
•ACTORS
ICF
I AC
CF
-------
0.0
-0.120
>») THE ATOMS HAVE KEtr4 ACCOUNTED KOK \^<
1 2 3 4 5 6 7 3 9 1 0 if 1 2 1 „> 1 4 1
THE CALC LUG P JN OCT/H20 [S « 2.630 »
THE OBSD LOG P IN OCT/H2Q IS « 0.0 »
RVMR
fortVJ$xil6 £
FAMVJ
IINICRING CLUGP rOR C(3MfOUND T6MVJ < 139)
FHCS IS CLOGP
THIS PROGRAM CALC THE LOG P IN OCTANOL/UA1 ER
USIHb FRriCMENF CONSTANTS
* DAN NO. 1-40 *
KM
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FDK EACH ATOM
N
i
o
5
6
7
THE CORRECTION FACTORS'
N iCF 1AC CK
\ 1 0 -0.^60
220 -O.-Jf/O
320 -0.420
»» THE ATOMS HAVE KEEN ACCOUNTED" FUR ««
1234567
HIE LALC LOG P IN OCT/H20 IS « -O.iJOO »
THL OBSD LOU, P IN UCT/H20 ES « 0.0 »
T6MVJ
if )( »* ****** )*#»• K W* **#***•* W* M >(*«)(
-------
r5NOJt**6 OlCjf
T5NOJ
ENTERING CLOGI-1 TOR COMPOUND T5NQJ < 140)
THIS IS CLGGP
THIS PROGRAM CALC THE LUG P IN OCTANOL/WATER
USING FRAGMENT CONSTANTS
* DAN NO.
ET GETS HERE, NO TRANSFER
»>/ ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS
ASSIGNMENT OF FC FOK EACH ATOM
1 -0.930
2 0.0
3 0.355
4 0,355
5
»» THE ATOMS HAVE BEEN ACCOUNTED FUR <
1 2^45
THE CALC LOG P IN OCT/H20 IS « 0.085 »
THE OBSD LOG P IN OCT/H20 IS « 0.0 »
T5NOJ
10VM1
ENTERING CLOGF FOR COMPOUND 1 0Vfll
THES IS CLOuP
TH]S PROGRAM CALC THE LOG P IN OCFANOL/UA I Ilk
USENG FRAGMENT CONSTANTS
*
•* DAN NO 1 42 *
»» ASSFGNhENT OF FRAGMENT CONSTANTS AND COKRLCflON FACTORS «', <
A.iSJGNMENT OF FC FOK EACH ATOM
N FCCN)
1 0.890
2 0.0
3 0.0
-------
4 -1 .790
5 0.0
6 0.390
THE CORRECTION FACTORS-
N ICF IAC CF
1 3 2 0.0
234 0.0
335 -0.120
»» THE. ATOMS HAVE BELN ACCOUNTED I-UR . •>«
i 23456
THE LALC LOG I' IN OCT/H20 IS « -0.1JO »
THE OBSD LOG I-1 [N OCT/H20 LS « 0.0 »
lOVf11
ihVOR'M-61
1 MVOR
ENTERING CLOGi' FOR COMPOUND 1 MVOR
THIS IS CLOGP
THIS PRUuKArf CALC THE LOG P IN OCTANQL/UATER
USING FRAGMENT CONSTANTS
* DAN NO 143 *
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF KC FOR EACH ATOM.
N KC^N)
1 0.890
2 0.0
5 0.0
"> -1
5 0.0
o 0.130
/ 0.355
8 0.355
9 Q
iO \J
11 0.355
THE CORRECTION FACTORS
N ICF irtC Cl~
1 3 2 0.0
2 J ^ 0.0
335 -0.120
THE ATOMS HAVE 13ELN ACCOUNTED FOR
-------
1
.3 4
6 7 8 9 lO 11
rut CALC LOG r- J.N UCT/HI?O J.Y « i.ji
THE OBSD LOG P IN OCT/HZO IS « 0,0
/>
1 HVQR
**« HOHi
IVMOR
LNTEMNG CLUGP FOR COhF-'OUND 1 VMOR
IIIL^1 T.'J CLOGP
fllli1 PUudRAM CuLL THE. LUG P IN OC1 ANUL/UATLU
Ui'ENG FRAL,Mt"Nl CONSIrtNTJ
f- # >. ft )f. * *• * fc % y. fc « w
< M3)
11 DnN NO 144 •*
li X n lt)i )i- M V a if 11 HHlf)i )•
OF I'RAGMENI CONSTANTi1 AND CORHEZCrLUN FACTORS
ASSIGNMENT UF FC FOK EACH ATOM
N FC(N>
1 0.390
2 0.0
J ^i .020
4 0.0
rJ 0.0
6 0.130
10
11
0.355
0.335
0.355
0.355
THE CORRECTION FACTORS
N 1CF
1 3
2 3
3 3
JAC
3
4
5
CF
0.0
0.0
-0.120
»» IMC ATOMS HAVE BEEN ftCCOUNTLD FOK ««
1 234567891011
1Mb CALC LOG P IN OCT/H2U IS « 1
OBSD LOG P IN OCT/H20 IS « 0.0
l VMOR
f #»*•<( X
UJVMR1.K82
It ft
-------
lOVrfR
ENTERING CLOGP FOR COMPOUND i OVrtR ( 144)
THIS IS CLOGP
flllS PROGRAM CnLC fHI£ LOU I"1 [N OCTANOL/WATER
USING FRAGMENT CONSTANTS
)Hl- *«*.-».
* DAN NO 145 *
c
o
4
5
CF
0.0
0.0
-0.120
»» ASSIGNMENT OF FRAGMENT CONS f ANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM
N FC < N)
1
2
4
5
6
7
G
10
11
IHt CORRECTION FACTORS
N J.CF
1 3
»- 3
3 3
5 » > THE ATOMS HAVE KEEN ACCOUNTED KOR « «
1234567^9 10 11
THE CALC LOG P IN OCT/H20 IS « 1.765 »
THE OBJD LOG V IN OCT/H20 IS « 0.0 »
10VMR
iHC- » *• tt >' « )(••**^f•« -(• )(•* rf it h )Ht * K V * ** K ¥ ****•**«* <• )'•* « KV X X X ** >• X )•• ft * * X * K X Ktt X > * *• )» K * If *•» I*
****»*****# *»*»*)!•**»& ****** ji KX-i *li >•*•*•* »**
T6MY1J HUS*»106 /T
T6MYTJ BUS
ENTERING CLOGP FOR COMPOUND T6MY T J BUS ( M5)
THIS [.V CLOGP
fHJi1 PROGRAM CttLC THE LOG P IN OC fANOL/UAThll-:
USING I-KAGMENT CONSTANTS
K DAN NO. 146 *
******
-------
>;» ASSlGNhENl OF FRAGMENT CONSTANTS AND CURRECHDN FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM
i
4
5
6
7
0.0
0.0
-2.000.
0 . 6oO
0.660
0.660
0 . 660
THE CORRECT] ON FACTORS
N icr
IAC
0
CF
-0.360
»» THE A I QMS HAVhl LUrlEN ACCOUNTED FOR «.«
1234567
FI-IL CALC LOG P ]N UCT/H20 IS « 0.2UO »
THE OUSD LOG P IN OCT/H2Q IS « 0.0 >;
r6hfTJ BUS
I;NKEKLNC LLOGP FOR COMF-OUND SUYI&MR
THIS [i1 CLOGP
THIS PROGRAM CALC THE LOL, P IN OCTANOL/UATER
USING FRAGhENT CONSTANTS
146)
* DAN NO
1 47 *
/>;> ASSIGNMENT OF FRAGhLNl CONSTANTS AND CORRECTION FACTOR.1; « «
AJSCGNhENT OF Ft FOR EACH ATOM
N FC
-------
0.0
-0.1.70
>/» THE ATOMS HAVE KEEN ACCOUNTED FOR . «t<
1 2345G73910
THL CALC LUG P IN OC1/H20 IS
THE oBi'D LUft i-1 JN UCT/HJO is « o.o »
SUYI&hR
KM »•*•*
NChR
ENltkING CI.QUP FOR COMPOUND NCMR c 147)
THIS IS LLOl'iP
THIS PROuRAM CALC THE LOG P IN OCTANOL /WATER
UiLNG KRAGflCNI CONSTANTi1
DAN NO
)* )* «
^»> ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION I-ACTORS
ASi'EGNriENT Oh FC FUR EACH AIUM.
N FC(N)
1 0.0
2 -0.030
3 0.0
4 0.130
"5 0.335
6 0.3b5
? 0. 3L55
0 0.355
9 0.355
»;V IHE. ATOMS HAVE KEEN ACCOUNTED FOR ««
1 2 3 4 5 A 7 d 9
THE CALC LOG P IN OCT/H20 LS « 1.1375 »
THE OtiSD LOG P IN OCT/H2U IS \< 0.0 »
NChR
(•• tt )t H- Jt « )i.> » PWXK**)*** Aft]* n K X
1N1&NU1R
-------
|£N1LKJNC CLUGP I-'OR COMPOUND
1H[S iS CLOGP
THIS PROGRAM CALC fUE LUG P IN UC I ANOL/ WATER
>*w H V )
< OAN NU 14V x
» « * K J< Ji W " ^ .1 W )f tf if H- n
I I i,l: I r HLI-JL , NO I RAi\'ilFU<
>»/ ASyiLrNrtCNr OF
CUNi'lANIS h'iriP LUKkLCriUN
N
6
7
0
9
10
11
OF FC FOR EACH AFUM
I-CCN)
0.355
0.355
0.355
0.355
THE. COKKECTIQN FriCTQRS
ICF
3
3
3
1AC
•>
4
5
CF
-0.120
0.0
-0.120
>J» THE ATOMS HAVE BEbN ACCOUNTED FOR
1 J34567891011
THE CALC LOG P IN OCT/H20 LS «. 1.735 >/
FHt OBi'D LOU P IN OCT/H20 IS « 0.0 »
CN1EUING CLOGP I-OR COriPfJUND 1N1&VnF<
THIS I* CLOGP
miS PRuuKflM LALU THL LOG P IN OCrANOL/UftTLR
USING FRAGMENT CONSTANT::
149)
DAN NO 150
-------
»\> ASSIGNMENT OF tkAGMENT CONSTANTS AND CORRECTION FACTORS
ASSIGNMENT OF FC FOR EACH ATOM
N rciN)
i 0.090
J 0.0
3 0.890
4 0.0
5 -2.420
o 0.0
7 0.130
U 0.355
9 0.355 .
10 0.355
11 0.355
12 0.355
THE" CORRECTION FACTORS
N ECF I AC CF
1 3 2 -0.120
2 3 5 0.0
336 -0.120
»» THE ATOMS HAVE BEEN ACCOUNTED FOR ««
1 2 3 4 5 6 7 8 9101112
THE. CALC LOU P IN QCT/H2U IS < <. 1.025 »
THE QKSD LOG P LN OCT/H20 IS \\ O.O »
1N1«,VrtR
« V
X*
VH
1NR&VM1
ENTER TNG CLOGP FOR COMPOUND 1NR&VM1 ( 150)
THIS IS CLOGP
THIS PROGRAM CALC THE LOG P EN OCTANOL/UA IEF<
USING FRAGMENT CONSTANTS
DAN NO 1"31 *
f
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECT I UN f AC TORS < •
ASSIGNMENT UH FC FOR LACI-I ATOM
N FCtN)
1 0.390
2 0.0
3 0.0
•4 -2.420
L5 '0.0
o 0.890
7 0.130
-------
9
10
1 1
12
0.355
0.355
0.355
0.355
0.355
THE. CORRECT [ON FACTORS
N 1CF
i 3
I AC
r-\
A
!5
CF
-0.120
0.0
-O.UO
»»
ATOrlS HAVE BEEN ACCOUNTED FOR «<,<
1 2 3 4 5 6 7 8 * 10 11 U
THE CALC LOG P IN OCT/H20 IS « 1.025 />
THE OKSD LOG P IN OCT/H20 IS « 0.0 »
INRiVMI
ONN1f,VM1
ONN14VM1
IINILKLNG CLUL,!1 FOR COMPOUND DNN1 f,Vh1
THIS IS CLOGI-1
THIS PROGRAM CALC THE LUt P IN OCIANOLxWATER
UStNU l-RAGrttNT CONSTANTS
DAN NO
152 *
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM
N FCIN)
1 0.0
2 0.0
3 0.0
4 O.UVO
5 0.0
6 -1 .bOQ,
0.0
0.090
THE CORRECTION FACTORS
N ICF
i 3
2 3
.5 3
4 3
IAC
2
J
CF
0. l 20
-0.120
0.0
-0.1 JO
THE ATOMS HAVE EEHN ACCOUNTED FOR
-------
1 J 3 A 5 6 7 3
THE CALC LOG P [N OCT/H20 IS « 0.160 »
THE OOSD LOG P IN OCT/II20 IS < ' 0.0 >>
ONN14VM1
j*««)H(""f »)»**«
i* If )HU(-*-*KK )••** It ft P
ONNl&VhR'4.«164
ONN1&VMR
ENTERING CLUGI-1 FOR COMF'OUND ONN1&VMR
THIS IS CLOGP
THIS PROGRAM CALC fHt LOG P IN OCTANUL/WATfR
USING FK'AGMtNf CONSTANTS
152)
•c- DAN NO 153 *
)f ft >• # )f )!•»ft tt )f ft P Kfctt )*
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM
N FC(N)
1 0.0
2 0.0
3 0.0
4 0.890
5 0.0
6 j-0.760
7 0.0
3 0.130
9 0.355
10 0.355
1 I 0.355
112 0.355
13 0.355
1HE CORRLCriON FACTORS
N ICF
1 3
3
4
3
3
IAC
2
3
6
7
CF
0.120
-0.120
0.0
-0.J2U
>//> THi: ATOMS HAVE BEEN ACCOUNTED FOR s^
1 J 3 *» -5 6 ,' U V 10 1 1 1J i J
I HE CALC LUG K IN OCT/II20 LS \< U9T5 >/
rut OBSD LUG p JN ncf/iuo u « o.o »
-------
*XV ****** H .1 * -i *••#*** K* **•**•** #* **.)** ••)> **X lC-ft )Hm !(**/< rf n X«* *.*
VH11.H27
VH1
ENTERING CLOGP KOR UOhfOUND VH1 ( 153)
FHLS IS CLOGP
THIS F'RO&RAh CALC THE LOG I-' IN OCTANOL/UATER
USENG FRAGMENT CONSTANTS
* DAN NO- 1!34 *
K )(•*•** V !
»)> Ai'.VlGNMENl OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASJIGNMCNF OF FC FOR EACH ATOM.
N KC
1 0.0
2 -1 .230 3.
3 0.890
»» THE ATOMS HAVE BEEN ACCOUNTED FOR ««
1 2 3
THE CALL LOG P IN OCT/H20 J..V « -0.340 »
THE OBSD LOG P IN OCT/H20 IS « 0.0 »
VH1
VHR**62
VHR
ENTERING CLOGP FOR COMPOUND VHR ( 154)
THIS IS CLOGP
THIS PKOGRAM CALC THE LOG P IN OC I ANUL/WA1 ER
USENt, FKAGMENT CONSTANTS
i X J( »K
fc DAN NO 155 *
)/)> Ai\VJ.L,NMENl OF FRAGMENT CONS I ANTS AND COK'REC TJ.UN FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM
N I-C(N)
1 0.0
2 -0.420
3 0.130
4 0.355
5 0.355
-------
0.355
0.3'55
0.355
>»; THE ATOMS HrtVE BEEN ACCOUNTI/D FUR <, < <. <
1 2 3 4 '5 6 7 t5
THE CALC LOG P IN OCT/HJO IS « i . 4t55 »
THE ODSD LOG P IN OCT/H20 LS « 0.0 »
VHR
* W* )* •( H iHi X- " W )V« 'f ******* JHl * X )' )• w J- * *« **»* **• X*tt )* Kit K Hr* •• K V. * K ft* tt K* w* X X X * Mt ft K« * ft* > It* w K X-)* K fc
)( ft* ,( fttf ft*
VH01
IEN1EK1NG CLGGP TOR COMPOUND VH01 ( 155)
rues is CLOGP
THIS PROGRAM CALC THE LOG P IN OCTANOL/UATCR
USING FRAGMENT CONSTANTS
* DAN NO 156
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS «<, <
A.i'JLl',NMENT OF F C FOR EACH ATOM
N FC C N)
l 0.0
2 -1.140
3 0.0
4 0.390
»» THE ATOMS HAVE BEEN ACCOUNTED FUR <',«.
1^34
THE CALC LOG P IN OCT/H20 IS « -0.250 »
THE OBifD LOG P IN QCT/H2U ES « 0.0 »
VHU1
VHUR'6*194
VHOR
ENTERING CLOGP FOR CuMPOUND VHOK
THIS IS CLOGH
THIS PROGRAM CALC THE LOG P IN OCTANOL/UATL'R
-------
USLNC, FRAGMENT CONSTANTS
it* m<«)
> DAN NO 157 *
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM
N FC(N)
1 0.0
2 -0.640
3 0.0
4 0.130
'5 0.355
6 0.355
7 0.355
8 0.355
9 0.355
»» THE ATOMS Hf.VL BEEN ACCOUNTED FOR <
1 23456789
THE. CALC LOli P IN OCT/HHO IS « 1.265 »
THE OUSD LOG P EN OCT/H20 IS « 0.0 ;/
VHOR
I** »*
QV1
!INII£K1NG CLO&P FOR COMI'UUND GJV1 ( 157)
THIS IS CLOUP
THIS PKOtkAM CALC THE LOG P IN OCTANOL/UATER
USING FRAGMENT CONSTANTS
* DAN NO 1-33 *
»)> ASSJGNhENT 01- FRAGMENT CONSTANTS AND CORRtCflON FACTORS ««
ASSLbNttF-Nl 01- I-L FOR EACH AlOh
N i-C(N)
1 0.0
2 0.0
.i -I . IIP
THE ATOMS HAVE BEEN flCLOUNTLD FOR ««
-------
1234
THE CALC LOG P IN OCT/H2U IS >. < -0.220 »
THE-. OBi'J) LOG P IN OCT/H2U L." \\ 0.0 ;> >
QV1
*«
OVR
l£NTEk!NG CLOGl" FOR COMPOUND QVR ( 158)
THIS II CLOGI-1
Fills PKOCIWh CALC THE LOG P IN UCTANOL/UAFCK
USING FKAUMENT CONSTANTS
DAN NO
»>: Ai'i'IGNhENl OF FRAGMENT CONSTANTS AND CORREC1ION I-'ACTORS
ASSIGNMENT OF FC FOR EACH ATGd-
H FCCNJ
1 0.0
2 0.0
J -0.030
4 0.130
•5 0.355
6 0. 3cj5
/ O.J55
tl 0. J55
V 0.355
»» THE ATOMS HAVE BEEN ACCOUNTED FOR
1 234567 fl y
THE CALC LOG P LN OCT-H20 IS t< I.UV'j />
THE-. OBSD LOG P EN OCT/H20 li1 <;< 0.0 »
UVR
*fcff
l»Jf
LJV1U'I."91
i-INTIIUJNG CLUGP FOR LDhPGUND iJVlk i. 1IJV)
THIS U CLOGP
THIL1 PKUbKAn CALC THE IDG I-1 IN OCT ANUL/UATER
Ui'LNG FKftWltNT CONS FAN F.f
-------
*« )**•*# KM X
* DAN NO. 1 ASSIGNMENT Ol- I'RAGMENl CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT
N
1
2
,5
A
5
0
7
3
DAN NO 161 *
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM
N FC
1 0.0
.2 -0.690 -*>•
3 0.0
4 0.130
-------
5 0.3S5
6 0.355
7 0.355
0 O.J5t>
9 0.3'>5
»» THE ATOMS HAVE BtLH ACCOUNTED FOR < \ «. <
123456789
FHL CALC LOG P TN OC1/H20 IS « 1.21 5 »
THE OBSD LOG P IN OCT/H2U ES « 0.0 »
VHMR
X MhttPKttK *-WWttttWKttri*ttttfc* **)'** it i'*tttfX frttK*fl ttKft4KX*4*M*k «**«* KX-*
P- »W** K A rf* » »*
ZV1
ENTERING CLOGP FOR COMPOUND ZV1 ( 161)
FHCS IS CLOGP
THIS PKOGKAM CALC THE LOG P IN OCTANOL/WATER
USING FRAGMENT CONSTANTS
* DAN NO 162
»» ASSJbNnENl OF FRAGMENT CONSTANTS AND CORKLCTIQN FACTORS ««
ASSLGHMENT 01- FC FOR EACH ATOM
N FCCN)
1 0.0
2 0.0
3 -2.130
4 0.390
/)» THI-. ATOMS HAVE HEEN MCCOUNTE1) TOK ««
123-4
THE CALC LOG.T IN OCT/H20 IS <\ -1.290 »
THE OUSD LOG P IN JCT/H20 IS « 0.0 >;
2V1
ZVR
CN1ERTNG CLOGP FOR COrtF'OUND ZVR
THIS IS CLOGP
-------
THIS I-'K'UUUAM CALC 1 HE LUG P IN OCTANUL/ UATLR
USING FRAGMENT CONSTANTS
LAN NO 1A3 *
*•"(• fc-XKMK
,»> ASSIGNMENT UF FKAl'.nENT CONS TAN IS AND CORRECT EON FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM.
N FC(N)
1 0.0
2 0.0
3 -1 .260
4 0.130
5 0.355
6 0.355
7 O..J55
3 0.355
9 0.355
>V» THE ATOMS HAVE BEEN ACCOUNTED TOR <«
1 23456789
THE CALC LOG P IN OCT/H20 CS « 0.645 »
THE OBSD LOG P IN OCT/H20 JS < ^ 0.0 »
ZVR
ZV1R
ENTERINU CLOGr- FOR COMPOUND ZV1R ( 163)
FHLi1 IS CLOGP
fH]S PROGRAM CALC THE LOG P IN OCT ANOL/UAT'ER
USING FRAGrlF-NF CONSTANTS
•* DAN NO 1 64 *
)>» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS
ASSIGNMENT OF FC FOR EACH ATOM
N I"C(N)
1 0.0
2 0.0
3 -J.1GO -t* -
4 0.660
5 0.130
6 0.355
-------
9
10
O.J5S
0.3S5
0.355
0.335
THE CORRECT[ON FACTORS
N 1CF
1 3
iAC
3
4
cr
0.0
-0.1 JO
»» T>li: ATOMS HAVE BEEN ACCOUNTED FOR <<
1 2 3 4 5
-------
ri-ib. ODSD LUC, P IN UC1 'H2U IS \ < O.U >;
ZVK i)NU
n-H rt )Mf X- » !*fr tt )i * tt K V ** If It K > fc-* H >* It «.+$•* > jm- P** > ¥• * fsV »*•« K- K* i*«fr* rt« ¥•* X
GJNU2
IINTIIKING CLOGP FOR CUMPOUND «NU2 < 165)
THIS IS CLUGP
THIS PROGRAM CALC THE LOG P IN OCTANOL/UArER
USING FRAGMENT CONSTANTS
* DAN NO 14,6 *
IF GETS HERE, NO TRANSFER
,»> ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSEGNMENT OF FC FOR EACH ATOM
N FC(N)
1 0.0
2 0.0
3 -1.020
4 0.890
)>,-> THC ATOMS HAVE BEEN ACCOUNTED FOR «;<
1234
THE CALC LOG P IN OCT/HJO IS « -0.130 »
THE OBSD LOG P IN OCTYH20 ES « 0.0 >/
13NU2
QNU1R*»60
«NU1R
ENTERING CLOGP FOR COMPOUND QNU1K ( 106)
THIS IS CLOGP
THIS PKUGKAM CALL THL LOG I1 EN OCFANOL/UATCR
USINb I-KAGMENT CONSTANTS
* DAN NO
IT GETS HERE, NO TRANSFER
>JJ> ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS
-------
ASSIGNMENT GF FC FOR EACH ATOM
N FC(N)
1 0.0
2 0.0
3 -0.150
4 0.1 JO
'j 0.355
6 0.355
7 0.355
ti 0.355
9 0.355
» » THE. ATOMS HAVE BIICIN ACCOUNTED FOR « «.
1 J343&789
THE CALC LOG V IN OCT/H20 ES « 1.755 »
THE OBi'D LUG P IN OCI/H2G IS « 0.0 »
UNU1R
ZV01$**17
ZVOi
CNTLR1NG CLOGF- FOR CUnfOUND ZVOi
riUS IS LLGGP
THIS H-KGGI?AM CALC THE LGG P IN OCFANUL/UA FER
USING FRAGMENT CONSTANTS
* DAN NG
>/» ASS1GNMLN7 OF hKAGMLINT CONSTANTS AND CORRLCT1UN I"AC TORS <
ASSIGNMI:NT OF FC FOK EACH ATOM
N FCtN)
1 0.0
2 0.0
3
•4
5
»?> THE ATQhS HAVE LCLIN ACCOUNTED FOR
12345
THE CALC LGG P LN GCI/HJU IS ^ -0.780
THE OESD LOU P LN UC1/H20 li1 « 0.0
-------
ZVG1
ZVORM1UU
IVOR
ENTERING I'LUGP RjR CUnF'OUND IIVOR ( 168)
THIS [S CLOGP
CHIS PRUGRAH CALL THE LOC, P IN OCTftNOL. WATER
USING FRACrtENl CONSTANTS
* DAN NO 169
)»> ASSIGNhENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR F.ACH f.FGM
N
1
2
3
A
5
6
i
0
V
10
FC(N)
O.O
0.0
-0.820
0.0
0. i JO
O.J55
0.355
0.355
0.3'55
0.355
»» THi: ATOhi' HAVE BEEN ACCOUNTED FOK ««
1 J345& 7U910
IIIL CALC LUG P IN OCT/H20 IS <\ 1.085 »
THE OBSD LOG P IN OCT/H2G IS « 0.0 »
ZVOR
^V-VV-H JU*^**H-)Hf *»****»*•«»* **jt * )mjHH((m» KM*- »)• )•«
X »**• rf tt )* H •** rt * *« ** *«rt JtW**W )l * k *< H Jf)*-^ * ** * fc jm
ZV01R*xid9
ZV01R
ENTLKLNG CLOGP FOR COMPOUND ZVOlR ( 169)
I HIS IS CLLJGP
THIS HRUGKAh CALL THE LUG P LN OCTANOL/WATtR
USING FRAUMENT CONSTANTS
DAN NO 170
»» ASSIGNMENT OF FkY.GMENT CONSTANTS AND CORRECTION FACTORS
-------
ASSIGNMENT OF FC FOR EACH ATOh
M FCiN)
1 0.0
0.0
3 -1 .340
4 0.0
5 0.660
6 0.130
7 0.355
8 0.355
* 0.355
10 0.355
1 I 0,355
HIE CUIMkECTIuN FACTORS'
N J.CF lAi; CF
1 3 3 0.120
234 -0.120
3 3 3 -0.1 JO
>;» THE ATOMS HAVL: BEEN ACCOUNTED FOR • ««
1 2 3 4 b 6 7 d V 1 0 f 1
THL CALC LUG P IN OCT/II2U IS « 1.205 »
THE QBSD LOO I-' FN OCT/H20 ES < « 0.0 »
tVOIR
••*#* K Jt* 1* )^ >»***** 1»* ** * rf*ft*-fe tt * ft **
UYR&UNQ-M-222
LNTERLNG CLUGP FOR COMPOUND LJVK&UNU' ( 170)
THE-i1 Li1 CLOGP
THIS I-KOGRAM CALC THE LOG P IN OCTftNOL/UATEk
USENG FRAGilENT CONSTANTS
*****•!• »«* '" » ' '
'i DArJ i!u :V
" '(- * 1' X )l M )( * )• )•* 1* •* * V-
I T UIITJ IILUL . NU I k.'.Ni1!- bl<
ur HIAGMLNT CUNSIANTS AND CORKLCHUN Fflufous ««
OF I'C FOR EACH A TUM
N I C ( N )
1 0.0
2 0.0
3 - i .640
4 0 . 0
L> 0.1 JO
t> 0 . Jf>b
/ O..V55
8 0.355
'? 0.3 b 5
-------
10 0 .
»» THE ATOMS HAVE BEEN ACCOUNTED FOK
12345678910
THE CALC LUG P IN OCT/H2U IS « 0.265 »
THE ODSD LOG P IN GCTYH2G IS « 0.0 »
QYR&UNQ
****»*«V-*****
)*** **•*»******
of* pre
QHVR
EN1ER1NG CLObP FOR COMPOUND QMVR
THIS li1 CLOGP
fHJi1 PROGKAM CALC THE LOG P IN OCTANOL/UATER
USING FRAGMENT CONSTANTS
* DAN NO 1/2*
»)> ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM
N FC(N)
1 0.0
2 0.0
3 0.0
4 -1 .640
5 0.1 30
6 0.355
7 0 . 355
3 0.355
9 0.355
10 0.355
»» IHt ATOMS HAVE KEEN ACCOUNTED FOR . ««
1 23456789 10
THE CALC LOG P LN OCT/H20 IS « 0.265 »
THE OBSD LOG P J.N OCT/H20 IS « 0.0 »
QMVR
K<»
ZYUS
-------
ENTERING CLOGP FOR COMPOUND ZYUS
THIS IS CLOGP
THIS PROGRAM CALC THE LOG P LM OCTANOL/UA1ER
USENG FRAGMENT CONSTANTS
* DAN NO 173 *
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECT [ON FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM
N FC(N)
1 0.0
2 -1 .300_
3 0.0
4 0.890
»» THE ATOMS HAVE BEEN ACCOUNTED FOR ««
1234
THE CALC LOG P IN OCT/H20 IS <\ -0.410 »
THE OBSD LOG P IN OCT/H20 TS « 0.0 »
ZYUS
* KtfhfcX * ******** * *•**»#•*« «**K
ZrR&Ui'^«*20
ZYR&US
ENTERING CLOGP FOR COMPOUND ZYR&US ( !?3)
THIS IS CLOGP
TH]S PROGRAM CALC THE LOG P IN OCTANOL/UA TER
USING FRAGMENT CONSTANTS
* DAN NO. 174
»» ASSIGNMENT OF FRAGMENI CONSTANTS AND CORRECTION I'ACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM
N FCCN)
i 0.0
2 --0.420
3 0.0
4 0.130
b" 0.353
o 0.35D
7 0.35b
a 0.355
9 0.355
-------
)»/ I HE ATOMS HAVi: KEEN ACCOUNT CD FOR ««
1
456739
THE HALC LOG P IN OCT/HL'O IS « 1.485 »
THt OBSD LUG P IN UCT/H20 IS « 0.0 »
ZYR&US
*»***»»***•»*•******•*#********************
2UNM1VM48
2UNM1
ENTERING CLOGP I-OR COMPOUND JUNM1
THIS IS CLOGP
THIS PROGRAM CALC THE LOG P IN OCTANOL/WATER
USING FRAGMENT CONSTANTS
( 174)
DAN NO 175 »
ft4( lt4tftt)t»*)t*ttK
GETS HERE, NO TRANSFER
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM
N FC;
THE OBSD LOG P IN OCT/H20 IS « 0.0 »
2UNM1
JL*)f ********* H
T5MNJ'J.*143
T5MNJ
-------
ENTERING CLUGH TOR COMF'OUND T5MNJ ( 175)
THIS1 U1 LLOGH
THIS rUObKArt CALC THE LOb P JN UCTftNOL/WATER
USING FRAGMENT CONSTANTS
>««)*« frVVfcjtM I
* DAN NO 1 76 A
IT GETS HERE. NO TRANSFER
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF hC FOR EACH ATOM
N FC(N)
1 0.0
2 -0.016
3 0.35b
4 0.355
5 0.355
)>» THE ATOMS HAVE DEEN ACCOUNTED FOR ««
12345
THE CALC LOG P IN UCT/H20 IS « 0.255 »
THE OD.VD LOC, P IN OCT/H20 IS « 0.0 »
F5MNJ
1MVM1 M166
1MVM1
ENTERING LLOGP I Ok COMPOUND 1MVM1 ( 176)
THIS IS CLOGP
THIS PROGRAM CALC THE LUG P [N OCTflNOL.'UA FI.R
USING FRALMLNT CONSTANTS
» DAN ND 1 i1 ;
»«*Xtt*)ty k tf if
'. »> ASSTGNMENT OF FRAGMENT CONSTANTS AND CORRECTION TACfORS
ASSIGNMENT OF FC FOR EACH ATOM
N FC(N)
1 0.890
2 0.0
J 0.0
4 -2.180
5 0.0
6 0.890
-------
THE: CORRECT EON FACIORS
N ICF
1 3
2
•4
5
CF
0.0
0.0
-0.120
»» THE ATOMS HAVE BEEN ACCOUNTED FOR . <<
1 23456
THE CALC LOG I1 IN OCT/H2U IS « -0.520 »
THE OBSD LOG P IN OCT/H20 IS « 0.0 »
irtvm
1
1 MVMR
ENTERING CLOGP FOR COMPOUND 1MVMR
THIS IS CLOGP
THIS PROGRAM CALC THE LOG P IN OCTANOL/WATER
USING FRAGMENT CONSTANTS
Jitt «• Kfc X- ft ttfc»*tt ttffhfttf>
«*
177)
x DAN NO
1 78 *
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRLLTION FACTORS ««
ASSEGNMUNT OF FC FOR EACH ATOM
N FC(N)
I 0.890
2 0.0
3 0.0
4 -1 .57Q_
5 0.0
6 0.130
f 0.355
U 0.355
9 0.355
10 0.355
11 0.355
THE CORRECT[ON FACTORS
N ICF
1 3
2 3
3 3
IAC
"t
*••
4
5
CF
0.0
0.0
-0.120
»» THE ATOMS HAVE KEEN ACCOUNTED FOR «< >,
1234567391011
-------
THE CALC LOG P IN GCT/H2G IS « 1.103 »
THE QBSD LOG P IN OCT/H20 IS « 0.0 »
1 MVMK
1* p- K- *• fcrf * l< K )"• *
RMVMR-U78
RttVhR
CNTEKING CLOGP FOR COMPOUND RMVMR
THIS IS CLGGP
THIS PROGRAM CALC THE LOG P IN OCTANOL/UA1ER
USING FRAGMENT CONSTANTS
178;
DAN NO 179 *
KM rf
»)> ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM
N
1
2
3
4
5
6
7
B
9
10
11
12
13
1-4
15
16
rc THL ATOMS HAVI- BEEN ACCOUNTED FOR <\«
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16
THE UALC LOG P IN OCT/H20 IS « 2.870 >^
THE OBSD LOG P IN OCT/H20 IS « 0.0 »
KMVMR
X *M* )» K *V ****** Kfc >- Ktt w -m
-------
T'JrWMJ
ENTERING CLOGP FOR COMPOUND TJHVMJ < 17?)
THIS Ii' CLOGP
THIS I'ROLKAM CALC THE LOG P IN OCTANOL/Wftl LIR
U.;iNG FRAGMENT CONSTANTS
DAN NO 1UO
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORKLCT IC'N FACTORS ««
ASSLUNMLNT OF FC FOR EACH ATOM
N FCtN)
1 0.0
2 0.0
3 -1.8;"3
4 0.0
5 0.660
6 0.660
THE CORRLCriUN FACTORS
N ICF 1AC CF
1 1 0 -O.ltJO
220 -0.420
»/> THE ATOhS HAVE BEEN ACCOUNTED FUR ««
1 2 J 4 •> 6
THE CALC LOG P JN UCT/H20 IS « -1.155 »
THE OBSD LOG P IN QCI/H20 IS « 0.0 >;
TJMVMJ
JMKftiHtJHuHfJUf-^-mi^ftAJi-ft^HttX-tt^rfJMHOHmJHUi »»*:** *• + * V Kl( h X Kit
X ft J* ••
7VN1&R
UNTCRJNC CLGGP FOR COMPOUND ZVNl&R ( 180)
THIS IS CLOGP
FH1S PROURAM CALC THE LOG P IN OCTANOL/UATCR
USING FRAGrlENT CONSTANTS
If
DAN NU 131 -t
rt '
»» ASSIGNMENT OF TRAGMENT CONSTANT- AND CORRECTION FACTORS <
-------
ASSIGNMENT OF FC fOR EACH AT Oh
N hC(N>
1 0.0
2 0.0
3 -2.2bO
4 0.0
5 0.090
6 0.140
7 0.355
0 0.355
9 0.355
10 0.355
11 0.355
THE COKRECTION FACTORS
N ICF IAC CF
i 3 3 0.1.20
2 3 4 -0.240
»» THE ATOMS: HAVE BEEN ACCOUNTED FOR ««
1 2 J 4567 a 91011
THE CALC I.OL, P LN OCT/H20 IS « 0.425 >>
THE OBSD LOG P IN UCT/H20 IS « 0.0 »
ZVN1&K
i-X MM *•*»* **«»•> •"'»-' ............. i. WJ( Vli )• )i. *fe» UK p. nil
IIN7LMNG CLUC,P FOR COMF'UUND /VNr» AA'SIGNnLNT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT UF FC FOR EACH ATOM
N FC(N)
1 0.0
2 0.0
.5 -2.150 3,
4 0.0
5 0.130
6 0.355
7 0.355
3 0.355
? 0.355
10 0.355
11 0.1 JO
12 O.J55
-------
13
14
15
16
0.355
0.355
0.355
0.355
THE CORRECTION FACTORS
N £CF
1 3
2 3
I AC
3
A
CF
0.120
-0.240
»» THE ATOMS HAVE BEEN ACCOUNTED FOR <«(
1 2 3 4 5 6 7 8 9 1 0 1 1 1 2 1 3 I 4 f '.> 1 6
THE. CALC LOG P IN OCT/H2U IS « 1.540 »
THE OBSD LUG P IN OCT/H20 IS « 0.0 »
ZVNR&R
WS1&MNUlR'l>«2lo
WSIciMNLMR
ENTERING CLOGP FOR COMPOUND LJS1&MNU1R
THL.V IS ULUGP
THIS PROGKAM CALC THE LOG P IN GCTANOL/UATCR
USING FRAGrtENT CONSTANTS
182)
h**K« HttttttX
* DflN NO 183 *
\ V X tt# »n
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM
N
1
2
3
4
5
6
7
8
•?
10
t 1
1 2
1 J
FC(N)
0.0
0.0
-1 .470
O.iJVO
0.0
0.0
0.0
0.130
0.355
0.355
0.355
0.355
0.355
THE CGkKECTLON FACTORS
N ECF
1 3
2 3
3 3
4 3
[AC
™v
o
'5
6
7
LF
0.0
0.0
0.0
-0.120
-------
»» THE ATOMS H.-WE BEEN ACCOUNTED FUR . ««
1 :: 3 4 5 6 7 8 910111213
THE CALC LOG P LN OCTYH20 IS « 1.205 >;
THE Ut
-------
ZVN1&NO
L'NILRING CLGGI-' KOR COMPOUND ZVN1&NG ( 184;
THIS IS CLOGP
fHlS PROGRAM CALC THE LOG P IN QCTANOL/UATER
USENG FRAtrtENT CONJ1ANTS
* DAN NO 135 *
;/)> Ai'i'IGNMCNT 01" FRftGMENT CONi'TANTS AND CORRECTION I'ACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM
N rtXN)
1 0.0
2 0.0
3 -0.950
4 0.0
5 0.890
A 0.0
7 0.0
»» THE ATOMS HAVE BEEN ACCOUNTED FOR ««
1 234567
THE CALC LOG P IN OC1/H20 IS «; -0.060 »
THE OBSD LOG P CN OCT/H20 IS « 0.0 >;
ZVNK^NO
ZVhl
ENTERING CLUGP FOR CUMPUUND ZVM1
FMEa IS CLOGP
THIS PROGRAM CALC THE LOG P IN OCTANOL/ WATEF-:
USING FRAGMENT CONSTANTS
DAN NO 186
»// ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM
N FC(N)
1 0.0
-------
2 0.0
3 -2.180
4 0.0
5 0.890
» ) ) THE ATOMS HAVE 8EEN ACCOUNTED FOR « «
1 2345
THE. CALC LOG P IN OCT/H20 IS « -1.290 »
THE OBSD LOG P LN OCT/H20 IS « G.O »
ZVM1
fc )' ¥-f V «ft K«X X « )i )( K X Jt # rtett • jm * >V * *K !• X X *«**• it*
UNFtkLNC CLOC,!1 I-'OR COMF'UUND ZVrtl-: ( 186)
FHIS [.V CLOGP
FHJi1 I-'KOGKAM CALC THE LOG P LN OCTANOL/UATLR
USING FRAGMENT CONS FAN TS
* DAN NU 187 *
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND COKIiECILON FACTORS ««
ASSIGNMENT OF FC FOR EACH A1QM
N
1
2
3
4
5
6
7
8
9
10
FCvN)
0.0
0.0
-1 .070
0
0
0
0
0
0
0
.0
.130
.355
.355
.J55
.355
.355
»» THE ATOMS HAVE BEEN ACCOUNTED FOR
1 2 3 4 5 4, 7 0 9 10
THE CALC LOG P IN OCT/Hl'O IS « O.S35 »
THE ODSD LOG P IN OCT/H20 T.S « 0.0 »
ZVhK
-------
ZMVR**179
ZMVR
ENTERENG CLOGP FOR COMPOUND ZMVR ( 187)
THIS IS CLOGP
THLV PROGRAM CALC THE LOG P IN OCTANOL/'UATEK
USING FRAGMENT CONSTANTS
DAN NO 183
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM
N FC(N)
i 0.0
2 0.0
3 0.0
A -1.690
5 0.130
6 0.355
7 0.355
tf 0.355
9 0.355
10 0.355
»» THE ATOMS HAVE BEEN ACCOUNTED FOR ««
1 23456789 10
THE CALC LOG P LN OCT/H20 IS « 0.215 »
THE OBSD LOG P IN OCT/H20 IS « 0.0 »
ZMVR
•fc* M* ****
,S:UYZM11»"168
SUYZM1
ENll-IRLNG CLOGP i-OR CUMF'OUND SUYZM1
THIS IS CLOGP
THIS PROGRAM CALC THE LOG P IN OCTANOL/WATER
USING FRAGMENT CONSTANTS
DAN ND K39 *
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRLlJTJON FACTORS 1 <«
ASSIGNMENT OF FC FOR EACH ATOM
N FC(N)
-------
1 0.0
2 -1.290
3 o.o
4 0.0
5 0.890
»» I HE ATOMS HAVE KEEN ACCOUNTED FOR ««
12345
THE CALC LOG P IN OCT/H20 IS « -0.400 »
THE OUSD LOG P IN OCT/H20 IS « 0.0 »
SUYZM1
SUYZMR'M-169
SUYZMR
ENTERING CLOGP FOR COMPOUND SUYZMR ( I89)
FH[S [S CLOGP
THIS PROGRAM CALL THE LOG P IN UCFANOL/UATER
USCNC FRAGMENT CONSTANTS
* DAN NO 190
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS
ASSIGNMENT OF FC FOR EACH ATOM
N FC 0.355
( 0.355
d 0.355
9 0.355
10 0.355
»» THE ATOMS HAVE BEEN ACCOUNTED FOR <
12J45673-J10
THE CALC LOG P IN OCT/H20 IS « 0.7.33 /;
THE OUSD LOG f1 IN OCT/HJO IS <. < 0.0 »
SUYZMR
-------
*K«*)i-tt*KK>-J»*JlX* »)t -(*)*)' rt f. fc* H Kit-K fc* rttt Ji
f1U'lZM1
MUYZM1
L:NTI£I<[NG LLOGI-- FUR COMPOUND MU^MI < i?o>
THES IS CLOGI-1
fHTS PROGRAM CALC THE. LOG P IN DC TANUL/ UATEK
USENG FRAGMENT CONSTANTS
DAN NO 191 *
>»• Ai'i'ItNMENT OF FRAGMENT LONiTANTS AND COKRECriON FACTORS ««
Ai'i'll.NMENT OF FC FOR EACH ATOM
N FC(N)
1 0.0
2 -5.050
J 0.0
4 0.0
5 0.890
»» THE ATOMS HAVE BEEN ACCOUNTED FOR ««
12345
THE CALC LOG P EN UC1YH20 IS « -4.760 »
THt OBSD LOG P IN OCT/H20 IS « 0.0 »
K )( »•
rf**ttft* J*<*rtrt*K»**«Ji-rt)nf ***• 't«*)(^^»» rf«#*
1 Wl H*W5
1VV1
ENTERING CLOGP FOR COMPOUND IVVl ( 191)
1HES IS CLOGP
RI1S PROdKArt CALC THE LUG P IN OCTANOL/UATER
USENG FRAGMENT CONSTANTS
DAN NU 192 *•
H-MA-X KWtf iHf-ti-^U.
)/» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS
AiSJGNMENT OF FC FOK EACH ATOM
N FlXNJ
1 0.390
2 0.0
3 -.5.000
4 0.0
-------
0.0
0.890
THE CORRECT [ON FACTORS
N 1CF
1 3
2 3
lAC
.3
'3
CF
0.0
-o. r
» > THE H I OMS HAVE KEEN ACCOUNTED FOR « «
1 2 3
fl-it CALL LOG P IN QCI/H2G L.i' « -1.340 »
b. uiii'D LOG I-' IN OCT/HL'O JS «; 0.0 »
iVVi
ii M fa
RVVR
ENTCKINt CLOGP TOR COMPOUND RVVR
THIS1 IS CLOGP
THIS I-'KQGRAM CALC THE LOl, P [N OCTANOL/WATUR
US[NG FRAGMENT CONSTANTS
192)
DAN NO 1V3 x
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASiTGNhCNl OF FC FOR EACH ATOM
N
1
2
3
4
5
6
10
1 1
12
13
14
15
16
FC(N)
0.0
-0.300
0.0
0.0
0.130
0.355
0.
0.
0.355
0.355
0.130
0.355
0.355
0.355
0.355
0.355
THE CORRECTION FACTORS
N LCF
1 3
I AC
CF
0.0
-O.UO
-------
»» THE ATOMS HAVE BEEN ACCOUNTED FOR ««
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
THE. CALL: LOG !-• IN GCT/HZO is « 3.390 »
THE OBi'D LOG P IN QCT/H2D IS <\ 0.0 >;
RVVR
H* WK X X frfc X
*** »•«**« )i )i H *•«**.
KWK **•*
1VMV1
ENTERING CLOGP FOR COMPOUND 1VMV1
THIS IS CLOGP
THJ.S PROGKAM CALC THE LOG P IN OCTANGL/WATER
USING FRAGMENT CONSTANTS
193)
DAN NO 194 *
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECT [ON FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM
N FCtN)
1 0.890
2 0.0
3 -3..S10,
4 0.0
5 0.0
& 0.0
7 0.890
THE CORRECTION FACTORS
N TCF
1 3
2 3
TAG
3
4
6
CF
0.0
0.0
-0.120
»» HIE ATOMS HAVE BEEN ACCOUNTED FOR ««
i J 3 4 5 A 7
THE CALC LOG f IN OCT/H20 JS « -1.650 >;
THE OUSD LOG P IN OCT/H20 IS « 0.0 »
1VMV1
** ittW
*«»*» h*M* )******»*•*••*** ^Wit#)Ht*** ji-rfn.li »**#*)>
KVMVK
KVMVR
-------
ENTERING CLUl,!-1 HGR COMPOUND RVMVR ( 194)
THIS IS (JLOL.P
THIS PROGRAM CALC THE LOG P EN GCTANOL/WATCR
USING FRAGMENT CONSTANTS
•* DAN NU 195 *
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION rACTORS «
ASSIGNMENT OF FC FOR EACH ATOM.
N
1
••»
3
A
5
6
7
U
9
10
1 1
12
13
14
15
16
1 7
FC(N)
0.0
-3.000 3
0.0
0.0
0.0
0.130
0.335
0.355
0 . 355
0.355
0.355
0.130
0.355
0.355
0.355
0.355
0.35f>
THE CORRECT[UN FACTORS
N ICF IAC CF
1 3 2 0.0
2 3 3 0.0
335 -0.1 TO
»» THE ATOMS HAVE BEEN ACCOUNTED FOR ««
1 2 3 4 5 6 1 B 9101112131415161
THE CALC LOG P IN OCT/H20 IS « 0.
-------
rt W* !Ht ml to * fctt frtttt 11- f-
* DAN NO V?i *
/»> ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS «;«
ASSIGNMENT OF FC FOR EACH ATOM
N FC(N)
1 0.0
2 -3.310 frwy/
3 0.0
4 0.0
5 0.0
6 0.6oO
7 0.660
THE CORRECTION FACTORS'
N 1CF
1 1
3
13
I AC
0
0
2
CF
-0 . 1 30
-0.3SO
0.662
>»> THC ATOMS HAVE BEEN ACCOUNTED FOR ««
i J 3 4 5 6 7
THE CALC LOG P IN OCT/H20 IS « -2.05B »
THE OBSD LOG P IN OCT/H20 IS « 0.0 »
T5VMVJ
VHMV1*M84
VHMV1
KNTCRING CLOGP FOR COMPOUND VHMV1
THIS IS CLOGP
TH]S PROGRAM CALC THE LOG P IN OCTANOL/UATER
USENG FRAGMENT CONSTANTS
196)
* DAN NO 197
M tt* tthr )»••«»
»)> ASSIGNMENT OF FRAGMENT CONSfANIS AND CORRECTION FACTORS
ASSIGNMENT UF FC FOK EACH ATOM
N FCCN)
1 0.0
3
4
-------
)», THE ATOMS HiWL BEEN ACCOUNTED FUR <<
i 23456
THE CALC LOG P IN OCT/H20 ES « -1.950 »
THE ODSD LUG I' IN OCT/HrO CS « O.O '/}
VI-IMV1
RVMNUlRt*180
RVMNU1R
IINTERENG CI.UGP FOR COMPOUND KVMNU1R
THIS li1 CLOGP
FHES PROGRAM CALC THE LUG P IN OCTANOL/UAFEk
USING FRAGMENT CONSTANTS
i W « * p. ft JUih >. ft V V-
197)
)H* *•*«*«*•* ftl^WW-)**
* DAN NO 198 *
K 4*
»)> ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT Of FC FOR EACH ATOM
N
1
2
3
4
7
0
9
10
1 i
12
13
14
15
1u
1 7
FC(N)
0.0
-1 .120
0.0
0.0
0.0
0.130
0.355
0.355
0.355
0.355
0.355
0.130
0.355
0.355
0.355
0.355
0.355
THE CORRECTION FACTORS
N ICF
1 3
2 3
3 3
4 3
1AC
">
3
4
CF
0.0
0.0
0.0
-0.i 20
»».TI-li: ATOMS HAVE BEEN ACCOUNTED FOR ««
1 2 3 4 5 6 7 3 91011 12 1314 151617
-------
THE CALC LOG P IN OCT/H20 IS <^ 2.570 > >
THE QUSD LOG F1 iN UCT/H2Q IS « 0.0 »
RVMNU1R
* >t**KV¥ ****** f #*»*##**#***•*# A KV
ZVMVTM-170
ZVMV1
ENTER FNG CLOGP FOR COMPOUND ZVMVl
THIS I31 L'LOGP
FHIS PROGRAM CALC THE LOG P IN OCTANOL/UA1l£R
USING KRAUrtENF CONSTANTS
J*W * * )* r*****. A »«***• ******
< 198)
if V «##« * *
x DAN NO 199 *
»» Ai'SLGNMLNT OF FKAbhENT CONi'TANIS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM
N FC(N)
i 0.0
2 0.0
3 -1.910
4 0.0
5 0.0
6 0.0
7 0.890
»)/ THE ATOMS HAVE BEEN ACCOUNTED FOR \
1 234567
THE CALC LOG H IN OCT/H20 IS « -1.020 »
THE OBSD LOG P IN OCT/H20 tS « 0.0 »
ZVMV1
**•**
ZVMV1R**1 V'1
ZVMV1R
CLOGI1 FOR COMPOUND ZVMV1K
THtS CS CLOUP
THIS PROGRAM CALC THE LOG P IN GCTANOL/UATER
USCNG FRAGMENT CONSTANTS
19?)
DAN NO 200
-------
>>» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF hC I- OR EACH ATOM
N
3
4
5
6
7
3
9
10
1 1
1 2
13
FC(N)
0.0
0.0
-1 .'570
0.0
0.0
0.0
0.660
0.130
0.355
0.355
0.355
0.355
TilE CORRECTION FACTORS
N 1CF
1 3
2 3
3 3
4 3
IAC
3
4
6
7
CF
O.UO
0.0
-0.1 JO
-0.1 20
»» THE ATOMS HAVE BEEN ACCOUNTED FOR \«
1 2 3 4 5 6 7 ti 910111213
fHE CAI.C LUG P IN OCT/H20 LS « 0.37'5 »
THE ODSD LOG P IN OCT/H2U IS « 0.0 »
iVMVIR
ZVMNU2J5"-172
ZVMNU2
ENTERING CLOGP FOR COMPOUND ZVMNU2
THIS LS CLOGP
THIS PRUGKAM CALC THE LOG f IN OCTANOL/UttiLR
USING FRAGMENT CONSTANT.!
200)
DAN NO 201
»)> ASSIGNMENT OF FRAGrfUN F CONSTANTS AND LORRLICTEON FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM
N FC(N)
1 0.0
2 0.0
3 _- 0.630
4 0.0
-------
0,0
0.0
0.8VO
»» THE ATOMS HAVE DEEN ACCOUNTED FUH . ««
1234567
THE CALC LOG P IN OCT/H20 IS « 0.260 ;>
1HE OBi'D LUG P IN OCJYH20 IS « 0.0 »
ZVMNU2
*ttJHltf*)i«>**K«)*W*jO( >*«* >*« HlHm-W^jH*
ft** * W fc* It N **** )M * ft** Art* fc* * )t ***tttttttt h )t » ft- ***
ZVrirJU1ll*»*l73
ZVMNU1R
ENTCRTNG CLOGP FOR COMPOUND ZVnNUlK ( 201)
THIS IS DLGGP
THIS PROGRAM CALC THE LOG P IN OCTANOL/WA1 CR
LJSCNG FRAGMENT CONSTANTS
• DAN NU 202 *
»^> ASSIGNMENT Glr FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM
N
1
2
3
4
5
6
7
3
9
10
»» THL nTQMS HAVE BEEN ACCOUNTED HOK \
1 J J 4 '5 6 7 d V 10 11 12
THL CALC LUG P IN UCT/H20 IS \< 1.2-45 »
THE UHSD LUL, I-1 IN OCT/H2U JS « 0.0 »
ZVMNU1R
ttrt* 1* V- K it» 1^ j^i- > 1 X )• •* X )' •"•* « 1H. )i-*M w h tf X o-V **,i *-» )
-------
f »**»« »(fcX *•*•*•*•* "•*)")* »>• »«*««• Jf )*•« **H
SUYZMNUlR'i.*i74
SUYZMNU1R
ENTERING CLUGP FOR COMPOUND i'UYZhNUiK ( 202)
THIS IS CLOGP
THIS I-'ROGKAM CALC THE LUG P IN QCTANQL/WAIEK
USING FRAGMENT CONSTANTS
* DAN NO 20J
« W1"- « «iHH( K I
»)/ ASSIGNhCNT OF FRAGMENT CONST ANTS AND LGRRECIIUN FACTORS ««
OF FC FOR EACH ATOM
N FC(N)
1 0.0
2 ^0.050
3 0.0
4 0.0
i> 0.0
6 0.0
7 0.1 JO
U 0.355
9 0.355
10 0.355
11 0.355
12 0.355
»» THE ATOMS HAVE BEEN ACCOUNTED FUR <. < s <
1 2 3 4 5 6 7 3 9101112
THE CALC LOG P IN OCT/H2U IS « 1.855 »
THE OKSD LOG T IN OCT/H20 IS « 0.0 »
SUYZMNU1R
K 1*
;:hVMNU1R'!.>iV5
ZMVMNU1K
ENTERING CLOGP TOR COMPOUND ZMVMNUlR ( 203)
THIS ES CLOGP
THIS PROGRAM CALC THE LOG P IN OCTANOL/UAFER
USING FRAGMENT CONSTANTS
)* DAN NO 204
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
-------
ASSIGNMENT OF FC FOR EACH ATOM
N
1
A
5
6
7
B
9
10
1 1
12
13
»» TUC ATOMS HAVE BEEN ACCOUNTED FOP* ««
1 2 3 4 5 6 7 8 9 10 11 12 13
THE CAI.C LOG P IN OCT/H20 IS « 0.015 »
THE OBSD LOG P IN OCT/H20 LS « 0.0 »
ZMVMNU1K
•* *^ «*XM#tf *««*•**««*«»**** KM X** **»)<:*««*••* *y*«XNtt* " X *V ****** X »)t* *»«*»•**»«*( K« ** K*
1 VMVMV1**176
1VMVI-IV1
ENTERING CI.OGf1 FOR COMPOUND WMVMVl ( 204)
THIS IS CLOGP
THIS PROGRAM CALC THE LOG P IN OCTANOL/UATER
USENG FRAGMENT CONSTANTS
1**** * * )H<- » !H( *•** tt »
* DAN NO. 205 *
***• »«• **«»««*• )***:•«
>/)> ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION TAG TORS
ASSIGNMENT Of- FC FOR EACH ATOM
N FC(N)
1 0.390
2 0.0
3 0.0
4 0.0
5 0.0
6 -2.5BO
7 ' 0.0
fc) 0.0
9 0.0
10 0.890
THE CORRECT[ON FACTORS
N icr iAC CF
1 3 J 0.0
-------
2
3
4
3
3
3
3
7
4
6
7
9
3
0.0
0.0
0.0
-0,120
0.0
»» THE ATOMS HAVE BEEN ACCOUNTED FOR ««
1 23
0 91 0
THL CALC LOG P [N OCT/H20 IS « -0.720 »
THE OBSD LOG P IN QCT/H20 IS « 0.0 »
iVMVrfVI
»* *tttt )*«» VinO
3H
ENTERING CLOtP FUR COMPOUND 3H
THIS ES CLOGP
fHES PROGRAM CALC THE LOG P IN OC FANOL/WATER
USING FRACrtENT CONST AN FS
Ji-)*H
>•? K Ktt«
205)
> DAN NO 206 *
if » ¥• * » ft »« K tt K K * K * *
)>» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM
N HC(N)
1 0.390
2 0.660
3 0.390
THE. CORRECTION FACTORS
N TCF
1 3
LAC
-0.120
)>» THE ATOMS HAVE BEEN ACCOUNTED FOR ««
1 2 3
THE CALC LOG P IN OCT/H20 IS « 2.320 »
fHF. OBSD LOG P JN OCT/H20 IS < < 0.0 »
JH
L3TJ*X110(1LF-1
L31J
)* rf
-------
LNTERING CLUGP FOR CUMPUUND L3TJ
THIS IS CLO&P
THIS PROUKAM CALC THE LOG F IN OCTANOL/UftTEK
USING FRAGMENT CONSTANTS
206)
)i-*)rttjtft**KXP
* DAN NO 207 *
rf« * )H( > **•* »• *•* f*X )*
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS X K h K
Kft* )l»
( ">07)
» DAN NO ^08
)' H * H-b \ KHI f K )
p ae* Cf^ of &y ;
•
>)/» I'QS^'IBLE ADDITIONAL CORRECTION FUR f-APlINES
[F THE LENGTH OF EACH CHAIN [S TWO OR MURE CARBON ATOMS LONG
AND NOT MOKE THAN ONE OF CHAINS CONTAINS POLAR GROUP,
ADD THE FOLLOW ENG VALUE TO THE: CALC LOGP
( I > IF NO POLAR GROUP PREJENl ADD
CN-1 ) X '.-0.08) + 0.13
WHERE N = TOTAL NUMKER OF BUNDS
-------
(2'J IF POLAR GROUP PRESbNT ADD
N X < -O.OtJ) + 0. 13
WHERE N = TOTAL NUMHER DF BONDS UP TO THAT CAKBON
UHLCII CONNECTS1 TO THF POLAR GROUP
»» ASSIGNMENT OH FRAGMENT CONSTANTS AND CORRECTION FACTORS
ASSIGNMENT OF FC FOR EACH ATOM
N FC(N)
1 0.890
2 O.c.60
3 -2.180
4 0.660
5 0.890
A 0.660
7 0.8*0
THE CORRECTION FACTORS
N ICF
1 3
2 3
3 3
A 3
3 4
»» THE ATOMS HAVE BEEN ACCOUNTED FOR ««
1 234567
THE CALC LOG P IN OCT/H20 IS « 1.740 »
THE QBSD LOG P IN OCT/H20 IS « 0.0 »
»* UARNl'NG MEri'AGt FOR DAN NO 208 (UIKL NO 2u7 )
HAS BEEN PRINTED OUT «*
2N2&.2
« J*M«)i >M )**«•*••*«)**#»« »«)••* hN***tt**tt*tf*KMtty»!' *»«*•»*•• tt-rt
I AC
2
3
4
6
3
CF
-0.120
-0.240
-0.120
-0.120
-0. iJO
2i (TCI"-2) G.
1U1
ENTER TNG CLOGP FOR COMPOUND 1U1 < 208)
THIS IS CLOGP
THIS PROuRAh CALC THE LOG P IN OC FArtOL/UAT ER
USING FRAGMENT CONSTANTS
DAN NO 209 •*
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
-------
ASSIGNMENT OF FC FOR EACH .'-.TOM
N PC( N)
1 0.890
2 0.890
THE CORRECTION FACTORS:
N ICF
i 2
IAC
0
CF
-0.420
»)> THE ATOMS HAVE BEEN ACCOUNTED FOR
1 2
THE CALC LOG P IN OCT/H20 IS « 1.360 »
THE: ODSD LOG p TN oci/H20 is « 0.0 »
212 &.
1U1R
ENTERING CLOGf I-OK COMPOUND 1U1R
THIS IS CLUGP
THES PROGRAh CALC THE LOG P IN OCTANOL/WATEK
USING FRAGMENT CONSTANTS
209)
DAN NO 210 *
V-V-V )t
>»> ASSIGNMENT OF FKfiGMCNT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM
N i--C(N)
1 0.390
2 0.660
3 0.130
4 0.355
b 0.355
6 O.J55
7 0.355
8
0.355
THE COKKECTION FACTORS
N JCF
1 3
IAC
2
0
CF
-0.120
<£) -0.550
»» THL- ATOMS HAVE PFEN ACCOUNTED FOR ««
1 2345078
THE CALC LOG P EN OCT/H2U IS « 2.785 »
-------
THE OBi'D LOU i1 IN UCTYH2G li1 « 0.0
1U1R
ft)'
t ** 4th J" *)t*J
R1U1R
I:NTLRLNG CLOL.P rou CUWUUND RIUIR ( 210)
THI5 IS CLOUP
fHli' PROLRAM CALC THE LOG P EN GUT ANGL/UATER
USCNG FRAGriElMT CONSTANTS
« « * )H" j* A im iHm * K » ^
* DAN NO 2 i 1 *
»)> ASi'lCiNMENT OF FRAGMENT CONSTANTS AND CORRECTION I-AC1 GRi1
OF FC FGR EACH ATOM
N KC(N)
1 0.660
12 0,660
3 0.1 30
b 0.355
6 0.355
7 0 . 355
0 0.355
'? 0.130
10 0.355
11 0.355
12 0.355
13 0.355
14 0.355
THE CORRECTION FACTORS
N ICh
1 3
IAC
1
2
0
CF
-0.120
-0.120
0.0
) >', / THE ATOMS HAVE BEEN ACCOUNTED FOR « «
1 I1 3 4 5 6 7 0 9)011121314
THE CALC LOG P [N OCT/H20 IS « 4.090 »
THE UBSD LOG P IN OCT/H20 li1 <\ 0.0 »
R1U1R
"«• f * -tf
R1UU1RH.--154
R1ULJ1R
-------
LNlERlNt L'LuGf1 FOR COMPOUND R1UU1K
THIS IS CLOCP
TIUS PROGRAM CALC THE LOG P IN OCTANOL/UATCR
USING FKAI.MENT CUNJTANTS
M«* W *.•*•««•"(• f- ¥•¥. It V K fc
< DAN NO 212 *
»» ASi'IGNMCNT OF FRAGMENT' CONSTANTS AND CORRECTION FACTORS ««
;,:;:• icr.'^iiMr OF i-'c FOR EACH ATOM
1
A
->
o
V
0
•?
10
11
i 2
13
0.660
0.660
0 . 1 oO
0.3S5
0-355
0 . 3!>'5
O.J55
0.1 JO
0.355
0.355
0.355
0.355
0.355
IHt CORRECTION FACTORS
N LCF
1 3
23
32
I AC
1
2
0
CF
-0.120
-0.120
0.0
»» THE ATOMS HAVE BEEN ACCOUNTED FOR ««
1 2 3 4 5 6 7 3 9 10 11121314
THE CALC LOG P IN OCT/H20 IS « 4. 890 »
THE OBSD LUG P EN UCT/H2U TS « 0.0 »
K1UU1R
1UU1$«125
1UU1
LNTb'RLNG CLOGP FOR COMPOUND 1UU1
THIS IS CI.UGP
THJS PROGKAh CALC [HE LOG P IN OCFANOL/UATER
USING FRAGMENT CONSTANTS
DAN NO
213 *
-------
»» ASSIGNMENT OF FRAGMENT CONSTANTS rtND CORRECTION FACTORS ««
ASSIGNMENT OF FC FUR EACH ATOn
N FC(N)
1 0.890
2 0.3'?0
THE CORRECTION FACTORS
N ICF
i 2
I AC
0
CF
-i.420
»» 1HE ATOMS HAVE BEEN ACCOUNTED FOR <<
1 2
THE CALC LOG P IN QCT/H20 IS « 0.360 »
THE OBSD LOG P IN OCT/H20 IS « 0.0 »
1UU1
— O
1Y
ENTERING CLOGP FOR COMPOUND 1Y
rnis cs CLOGP
I HIS PROGRAM CALC THE LOG P [N OCTANOL/UATER
USENG FRAGMENT CONSTANTS
( 213)
)' W > )*V-K •*
» DAN NO- 214 *
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRLCT10N FACTORS ««
\
ASSIGNMENT OF FC FOR EACH ATOM
N FC < N)
1 0.370
J 0.430
.5 0.390
4 0.390
THE CORRECTION FACTORS
N ICF
1 3
2 4
[AC
»» THE ATOMS HAVE fctEN ACCOUNTED FOR
1234
-------
THt LALC LOG P IN OCT/H20 LS « 2.730 »
THE' OUSD LOG P IN OCT/H20 IS « 0.0 »
)Y
rf fc* * «rf* *»t * *«*» * < -rf W * 1HH> Jf K »#« »# it rt K rt J* ft Jf »)Hnt
QY
LN1TRING CLOGP FOR COMPOUND QY < 214)
IS CLOGP
rms pRotiiAM CALC THE LOG p IN OCFANOL/UAIEK
USING FRAGMENT CONSTANTS
x DAN NO 215 *
KMX
»» ASS[L,NMtINT OF FRAGMENT CuNi'TANTS AND COKUECTCON FACTORS ««
ASSCGNMENT OF FC FOR EACH ATOh
N FC^N)
1 -1.640
2 0.430
-i 0.890
4 0.390
THE CORRECTION FACTORS
N ICF
1 3
2 4
»» THE ATOMS HAVE BEEN ACCOUNTED FOR
1234
THE CALC LOG P IN OCT/H20 IS « 0.110 »
THE GH.S'D LOG P IN OLI/H20 ES « 0.0 »
QY
KM » V )( * * )t »t X Ji-W^J )f M« ft Vhr fc »«**<•••« V k H V V P
l_66 I.<6 A U- C 1B irj*KlJ8 A
L66 i<6 A B- C 1B ITJ
L"NTI£RiNG CLOGI1 FOR COMPOUND L66 B6 A B- C ID ITU
THIS IS CLOGP
THIS PROGRAM CALC THE LOG P IN OCTANOL/UATER
USING FRAGMENT CONSTANTS
« )M( A Ji-
lt DAN NO. 21o fc
h VV > »•
-------
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSruNML'NT OF FC FOR EACH ATOM
N FC ^ N)
1 0.660
2 0.4JO
3 0.660
4 0.430
5 0.660
6 0.430
7 G.6oO
8 0.430
9 0.&60
10 0.660
THE CORRECTION FACTORS
N ICF
1 1
IAC
0
CF
-O.V90
>»> THE ATOMS HAVE BEEN ACCOUNTLD FOR ««
1 23456789 10
THE CALC LOG P IN OCT/H20 IS « 4.690 »
THL OtiSD LOU I-' IN OCT/H20 IS « 0.0 »
L66 H6 t\ B- C 1Jti [TJ
GYG'M'i29UCF-S>
GYG
ENTERING CLlJGI-1 FOR COMPOUND GYG
THIS IS CLOGP
THIS PROGRAM CALC THE LOG P IN OCTANOL/WATER
USING FRAGMENT CONSTANTS
( 216)
* DAN NO 21 7
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECT [ON FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM
N FC < N)
1 0.060
2 0.430
3 0.060
4 0.1390
THE CORRECTION FACTORS
N ICF
1 3
I AC
-------
;>» THE ATOMS HAVE BEEN ACCOUNTED FOR <
1 2 J 4
THE CALC LOG P LN OCT/IUO IS « l.uOO >;
THE UPi'D LOG P [N QCMH20 IS « 0.0 >1
L.YG
!*• It Hf ll Jfr ^l Ih Hh if It -it II* H* H> -U> H> Ih W- rf tf «lt V •!•> il- il- -it it 'h ^i lh Ab V wi- iC If M* it,
t * « n n tr TV /T «v 7T *v /^ Jv VT w « JT *\ IT 7T rt^ 7T ^ ^ 7v ^T H /t W 7\ JT IT 77 T vC W K W JC
X fe tf H-#«•
I:NTEKING CLO&F- ron COMPOUND
THJi1 IS CLO&P
THIS PROGRAM CALC THE LOG P IN OCTANOL/UATtIR
USING FRAGMENT CONSTANTS
217)
DAN NO 213
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM
N FClN)
1 O.OAO
2 0.430
3 0.060
4 0.060
THE CORRECT[ON FACTORS
N [CF
1 J
2 5
IAC
2
0
CF
-0.240
»» THE ATOMS HAVE BEEN ACCOUNTED FOR ««
1 2 o 4
THE CALC LOG P IN OCT/H20 IS « 1.960 »
THL OBSD LOG P [N OCT/H20 IS « 0.0 »
UYGt
GXGGG
CN1ERENG CLOGP FOR COMPOUND GXGGG
THIS IS CLOGP
213)
-------
THIS PROGRAM CALC THE LOG P IN OCTANOL/WA1EK
USENG FRAGMENT CONSTANTS
* DAN NO 21? *
K«»*ff ***#««»)»)*•**
»» ASS3GNMEN1 OF FRAGMENT CONS 1 ANTS AND CORRECT EON FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM-
N FC ( N )
1 0.060
2 0.200
3 0.060
A 0.060
3 0.060
I HE CORRECT EON FACTORS
N ICF
1 3
2
0
»» THE ATOMS HAVE BEEN ACCOUNTED FOR ««
1 2 Z A 5
THE CALC LOG P IN OCT/H20 IS « 2.960 »
THE OBSD LOG P IN OCT/H20 IS « 0.0 »
GXGGG
***•* K **¥ V
GlG1.»l32(lCF-6)
<& entry error
ENTERING CLOGP FOR COMPOUND G1G
THIS IS CLOGP
p- )*«)* fcrf t* l(- )( *
*»/*<=.=
( ",?)
THIS PROGRAM CALC THE LOG I-' IN OUTANOL/UATER
USING FRAUMENT CONSTANTS
* DAN NO
220
)»/ ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC KOR EACH ATOM
N PC(N)
1 0.060
2 Q.660
3 O.OoO
THE CORRECTION FACTORS
-------
N iCF 1AC CF
1 3 2 -0.120
250 0.600
»» THE ATOMS HAVE BEEN ACCOUNTED FOR ««
1 2 3
THE. CALC LOG I' IN UCTYH20 IS « 1.260 »
THE OBSD LOG P IN OCT/H20 IS « 0.0 »
G1G
i KM rt -A* *•**•« V-nv V*
1 OPO&Ol oUR'tx-1 55 (IGF-30)
1UPO&015.0R
ENTERING LLOGP FOR COMPOUND 1 DI'Dilll &OR ( 220)
THIS IS CLOGP
THIS PROGRAM CALC THE LOG P IN OCTANOL/WATER
USING FRAGMENT CONSTANTS
* DAN NO
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSJGNMENT OF FC FOR EACH ATOM
N FC
-------
THt OBJD LOG P IN UCT/H20 IS
0.0 >/
1DPQ4.01MJK
10101
10101
ENTERING CLOGP TOR COMPOUND 10101
nus E.S CLOGP
THIS PROGRAM CALC THE LUG P IN OCTANOL/UAFEr-:
U.J[NG FRAGMENT CONSTANTS
* DAN NU
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION HACTOKS «
ASJIGNMCNF OF FC FOR EACH ATOM
N TCCN)
1 0.890
2 -1.540
3 0.660
4 -1.540
5 0.890
THE CORRECTION FACTORS
N ICF
4
3
3
7
IAC
2
3
4
CF
-0.120
-0.120
-0.120 *
1.047a 0.3+
»•>> THE ATOMS HAVE BEEN ACCOUNTED FOR «« ICF7 - f.tSZ* O.42
12345 for-
THE CALC LOG P IN OCT/H20 JS <,< 0.047 »
THE OBSD LOL, V IN OCT/H20 IS « 0.0 )>
i 0 1 0 1
iL)201
LNTLKING CLfl&K I-'OR COnfUUND 10201
TI-KS ES CLOGP
THIS PK'UGK'Mfl CALC I HE LOG P IN OCFANOL/UAf UK
USING FKAUMENT CONSTANTS
X*
* DAN NO. 223 *
-------
»)/ ASSIGNMENT OF FRAGMENT CONSTANTS AND CuRRECTiON FACTORS ««
ASSIGNMENT OF FC I-OR EACH ATOM
N FC(N)
1 0.390
2 -1.540
3 0.660
4 0.660
5 -1.540
o 0.890
THE CORRECTION FACTORS
N 1CF IAC CF
1 3 2 -O.i20
233 -0.120
3 3 4 -0.120
435 -0.120
5 12 2 0.801 =
»» THE ATOMS HAVE SEEN ACCOUNTED FOR ««
1 23456
THE CALC LOG P IN OCT/H20 IS « 0.341 »
THE QBSD LOG P IN OCT/H20 IS « 0.0 >;
10201
T60 COTJ
IINTEKING CLOGP FOR COMPOUND T60 COTJ < 223)
THIS IS CI.OGP
THIS PROGRAM CALC THE LOG P IN OCTANOL/WATER
USING FRAGMENT CONSTANTS
ii 4|.«h.1tA »
* DAN NO 224
J.
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECT EON FftCTORS
ASSIGNMENT OF FC FOR EACH ATOM
N FC(N)
1 -1.020
2 0.660
3 -1.820
4 Q.a60
5 0.660
6 O.t,60
THE CORRECTION FACTORS
-------
N [CF LAC CF
1 1 0 -0.450
2 .1 I 1 • 1o5 = ,32. (2)0-52)
»» THE ATOMS HAVE BEEN ACCOUNTED FOR ««
1 J 3 4 5 6
THE CALC LOt, P IN OCT/H20 IS <. < -0 . 235 »
THE OBSD LOU P IN OCT/H20 IS « 0.0 »
T60 COTJ
T60 CSTJ(.I>«136
T60 CS r J ff^ /r . 7 OS)
UNTEUING CLUGF' TOR COMF'OUND ToO L'JTJ ( 224)
THIS IS CLOLP
i1 PKOCKAh CALC THE LOG P [N OCTANOL/UATER
U.5CNG FRAGMENT CONSTANTS
> DAN NO 225
i»> ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM
N FC(N)
1 -1.820
2 0.660
3 -0.790
4 0.660
5 0.660
6 0.660
THL CORRECT EON FACTORS
N ICF 1AC CF
1 1 0 -0.4'JO
2 13 1
®
/3
'3
»» THE ATOMS HAVE BEEN ACCOUNTED FOR ««
1 23456
THE. CALC LOG P IN OCT/H20 IS \ < 0.41!: »
(HE OBSD LOG P IN OCT/H20 IS « 0.0 »
T60 CSTJ
-------
loM J>UTJ**1bJk LCF-1b)
T6M DOTJ
ENTERING CLOGP FOR COMPOUND T6M DOTJ ( 2?5)
THIS [S CLUGP
THIS I'ROGkAM CALC THE LOG P JN UCTANOL/WATER
USING FRAGMENT CONSTANTS
***•)*« Vttttv
i* DAN NO 226 *
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF F-C FOR EACH ATOM
N FC^N)
1 -2.150
2 0.660
3 0.660
4 -1.820
5 0.660
6 0.660
THE CORRECTION FACTORS
N ICF IAC CF
1 1 0 -0.450
2 15. 4 0.397 * O.I (?.
3 15 4 0.397
»» THE ATOMS HAVE BEEN ACCOUNTED FOR <«
1 23456
THE CALC LOG P IN OCT/H2C IS « -O.'?0t> »
THi: UbSD LOG P IN OCT/H20 IS « 0.0 >;
T6M DOTJ
QVR P,
UWR 6Z
LN1EUCNG CLOGP FOR COMPOUND QVk BZ < 226)
IHCS ES CLOGP
THIS PkOGkAM CALC THE LOG P IN OCTANOL/UATEk
USING FRAGMENT CONSTANTS
DAN NO 227 *•
COOH A I ATOM 3 IF ANION FORM
kLDUCED CALCULATED LOG-P VALUE HY
3.7 IF ALIPHATCC
4.1 IF AROMATIC
-------
of
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CURkCC f ION FACTORS »; THE ATOMS HAVE BEEN ACCOUNTED FOR ««
1 2345*789 10
THE CALC LOL, P IN OCT/H20 IS « 0.650 »
THE OBSD LOG F1 IN OCT/H2Q IS < \ 0.0 »
QVK HZ
X tt* ** X KM tt F«fc tt« X HK X ft* )f K « )**»* »if X KM « K« *• K )HH( h Ji* ft * K* Jf K X *
QVR
UWR HQ
I'NIL'kENb CLOC.P FOR COMF'GUND UVf< L«Q ( 2'27)
THES1 IS CLOGP
THIS PROGRAM CALC THE LOG P IN GCTAHaL/UATEK
FRAGriEHl CONSTANTS
ft )f f |i X IH*M 1* rf Ml
* DAN NO 22t!
COOH AT ATOM 3 IF ANION FORM
UEDUCIID CALCULATED LOI.-P VALUE HY
;->.? IF AL1PHATEC
4.1 IF AROMATIC
»)> ASSJUNMENT OF FRAGMENT CONSTANTS AND CORRECT [UN FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM
N FCi.N>
I 0.0
2 0.0
3 -0.030
4 -0.440
'5 0.130
6 0.130
7 0. J5i»
8 0.355
-------
V
10
»» THE ATOMS HAVE BEEN ACCOUNTED FOR <
1 2 3 A '5 6 7 15 7 lO
THE CALC LOG P IN OCT/H20 IS « 1.210 »
THE OBSD LUG P IN OCT/H20 IS « 0.0 »
QVR HQ
)Hi * )( X V- Kfc"l fc« ** fc * ** X 1*« *K **** A
X*. 1* * l(
1UU1R
ENTERING CLOGP FOR COMPOUND 1UU1R
THIS IS CLOGP
THIS F'ROLRAM CALC THE LOG P IN OCTANOL/WATER
USING FRAGMENT CONSTANTS
)' rt h
*W* Wi'-* *«•*• )Hl- *rt* ftfett (H*«*W*
J28)
DfiN NO 22'? •*
( XrW K M il-Wft*
)»> ASSlGNhCNl OF FRAGMENT CUNi'TANIS riND CGRRECriUN FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM
N FC:
iUU1R
(Hi inm X )* i( » ^ M >•
-------
UK **•)***« h- M*-*
* fcfc )*• »w f )t rf n fc » »•
;r » *
ENTER [NC CLUGP FOR CQnMJUND ZVJli
THES Ti1 CLOGP
fHli,1 PROGRAM CALC THE LOG P [N DCFANOL/UAICR
USCNG, FRAGMENT GUNS FAN Ti
1:29)
XK*#
* DAN NO 230 )c
»)) ASSIGNMENT OF FRAGMENT CONSTANTi1 AND CORRECTION FACTORS
ASSIGNMENT OF FC FOR EACH ATOM
N FC(N>
1 0.0
2 0.0
3 -2.180
4 0.660
3 0.660
6 0.060
1Mb CORRECTION FACTORS
N
1
2
,5
4
ICF
3
3
3
17
I AC
3
4
5
3
CF
0.0
-0.120
-0.120
0.460
»» I HE ATOMS HAVE BEEN ACCOUNTED FOR <
1 23456
I HE CALC LOG P LN UCT/H20 IS « -0.500 »
THE ODSD LOG P IN QCT/H20 IS « 0.0 »
ZV.7G
ToOTJ
I60IJ
^ v ),
I:NTLRIHG CLOGI-- FOR COMPOUND TAOTJ BQ
THIS [S CLOGP
THl.V PROGRAM CALC THE LOG P IN OCTANOL/UATER
USENG FRrtUhENT CONSTANTS
230)
* DAN NO
-------
;»/ ASSIGNMENT OF FRAGMENT COrtSTuNTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM
N FC
1 -1.640
2 -1.020
3 0.430
4 0.660
5 0.660
6 0.660
7 0 . 660
THE: CORRECTION FACTORS
N ICF
1 1
24
3 9
IAC
0
3
»» THE ATOMS HAVE BEEN ACCOUNTED FUR . ««
1 234567
CF
-0.450
-0.220 (
1 .2dO =-37
f f ~
CoffF * . 3J
THE CALC LOG P IN OC1/II20 IS « 0.220 »
THE OBSD LOG P [N OCT/H20 IS « 0.0 »
F60TJ BQ
T60TJ
K*^^
CQ
IINTERING CLOGI1 FOR COMPOUND T&OTJ CQ
THIS [S CLOGP
THIS PROGRAM CALC THE LOG P IN OCTANOL/UATEk
USING FRAGMENT CONSTANTS
< 231)
DAN NO 232 *
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
AS.iTGNMENT OF FC FOR EACH ATOM
N FC(N;
1 -1.640
2 -1.320
3 0 . 6£>0
4 0.430
T, 0 . 660
6 0.6oO
7 0.660
THE CORRECT I.ON r ACTORS
N icr
1 i
IAC
0
L;F
-0.450
-------
244 -0.220
3 1i 1 0.7*6 - .
»» THE ATOMS HflVE BEEN ACCOUNTED FOR ««
1 2 .3 4 5 6 7
THE CALC LOG P IN OCT/H20 IT « -0.264 »
rut OBSD LOG P IN OCT/H2U LS « 0.0 >/
T60TJ CQ
ft * ft » «• )•• ftfcrf* tt * )**«* rf W *4 rt ft *1*« * )tft « if ii * M *
F I j'
ENlliRING CLOGP FOR COMPOUND F1SUMR
riHLS IS CLOGP
THIS PIUJCRAM CALC THE LOG P IN OCTANOL/UA I ER
USING FkAGMENT CONSTANTS
» DAN NO 233
)*•« A WW l> )H(
THE EXTENT OF PKOX1METY EFFECT FOR
X-C-S02-Y WHERE X=HALOGENS
Y=0, S, P, HALOGEN. C <«!_>, -N-,-
HAS NOT BEEN DETERMINED.
HOWEVER, fHE AVERAGEVALUE OF TAHLE 17 FOR POLAR GROUI' AND = +.
ALPHA-HALGOEN HAS BtLNSUGGESTED BY DR. LLO.
»» ASSJGNMENT OF FRAGhLNT CONSTANTS AND CORRLCTIUN i'ACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM
N FC^N^
1 -0.380
2 0.6aO
3 -1.7JO
4 0.0
5 0.0
A 0.0
? 0.130
3 O.J55
* 0.355
iv 0.355
if 0.355
12 0.355
THE CORRECT[ON FACTORS
N [CF [AC CF
i 3 1> -0.120
-------
2
3
3
3
3
o
0.0
-0.120
»» THt. ATOMS HAVE BEEN ACCOUNTED FOR ««
1 2 3 4 5 a 7 8 V 1 0 1 i 1 2
THE UALC LUU I1 IN UCT/II20 IS « 0.225 »
THE OBi'D LOG h1 IN OCT/H20 IS « 0.0 »
FlSUMR
1**** U JM( W*
I-INTERFNG CLOC.P I-:QR COMPOUND ZV1F
THIS IS CLOGP
i1 PUOGRAM CALC THE LOG P EN OCTANOL/WATER
USENG FKAGMENT CONSTANTS1
( 233)
>- DAN NO 234 *
»» ASi'lGNrtENT OF FRAGMENT CONSTANT i1 AND CORRECT JON FACTORS ««
ASSIGNMENT
N
A
'3
OF FC FOR EACH ATOM
FCCN)
0.0
0.0
-2.180
0.660
-0.380
THE. CORRECTION FACTORS'
N icr
1 3
23
3 11
IAC
3
4
0
>>» THE ATOMS HAVE DEEN ACCOUNTED FOR
1 234'j
««
THE CALC LOG I-' IN OCT/H20 ES « -1.050 ;>
THE OBSD LOG P LN OCT/H20 [S « 0.0 , >
ZVlF
-------
I-1VM1
ENTERING CLQGP FOR COMPOUND FiVfM
THCS IS CLUGP
THIS PROGRAM CALC THE LOG P [N OCTANOL/UAILR
USING FRAGMENT CONSTANTS
2J4)
*#* ft> H K
* DAN NO 235 >
»» ASSIGNMEN1 OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
.'.s:1:1:::.1-.^;: or re FOR EACH ATOM
N FC(N)
1 -0.330
2 0.660
3 0.0
4 -2.710
b 0.0
6 O.U90
THE" CORRECTION FACTORS
N ECF
1 3
2 3
3 3
4 11
IAC
'1
4
3
0
CF
-0.i20
0.0
-0.120
0.910
»)> THE ATOMS HAVE BEEN ACCOUNTED FOR ««
1 23456
THE CALC LOG I-1 IN OCT/H20 IS « -0.870 »
THE OBSD LOG P IN OCT/H20 IS « 0.0 »
F1VM1
FYFVrfl
FYFVh!
liNTEKING CLUGP FOR COMPOUND FYFVh!
THIS IS CLOGP
THIS PROGRAM CALC THE LOG P IN OCTANOL/UATER
USING FRAGMENT CONSTANTS
» V » > * >• ft * if Kfe *»ft* * M
235)
* DAN NO 236 x
/>» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
-------
ASSIGNMENT OF FC FUR EACH ATOM
N FC(N)
1 -0.380
2 0.430
3 -0.3130
4 0.0
5 -2.710
ft 0.0
7 0.890
THE CORRECTION FACTORS
N 3CF IAC
1 3 2
235
336
450
5 11 0
»» THE ATOMS HAVE BEEN ACCOUNTED FOR ««
1 234567
THE CALC LOG P IN OCT/M20 IS « -0.600 »
THE OBSD LUG P IN OCT/H20 ES « 0.0 »
FXFFSUHR*****5 //.
FXFFSUMR
ENTERING CLO&P FOR COMPOUND FXFFSUnR < U36)
THIS IS CLOGP
THIS PROGRAM CALC THE LUG P IN UCTANOL/UIATER
USENG FRAGMENT CONSTANTS
* DAN NO 237
THE EXTENT OF PROXIMlTr EFFECT FOR
X-C-S02-Y WHERE X-HALGGENS
Y-=0, S, F1, HALOGEN, C
HAS NUI BEEN DETERMENED.
HOUCVER, fHE AVERAGEIVALUE OF TAHLE 17 FOR POLAR GROUP AND - £ 70
ALPHA -l-IALUl,Eh! HAS BEENSUGGESTED HY DR. LL'O .
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM
N KC(N)
-------
3
4
5
6
7
3
9
10
1 i
12
13
14
O.J00
-0.3130
-0.380
-1.720
0.0
0.0
0.0
0.130
0.355
0.355
0.355
0.355
0.355
THE CORRECT [ON FACTORS
N ]CF
1 3
2 3
3 3
4 5
I AC
5
3
0
CF
-0.^60
0.0
-0.120
1 .590
»>i THE ATOMS HAVE BEEN ACCOUNTED FOR ««
1 2 3 4 5 6 7 3 9 10 11 12 U 14
THE CALC LOG P EN OCT/H20 TS « 0.355 »
THE OPSD LOG P IN GCT/H120 IS « 0.0 »
«*******. X- tf-tt* M*
ZVXFFF
ENTERING CLOGP FOR COMPOUND L
THES li' CLOGP
THIS PROGRAM CALC THE LOG P IN OCTANOL/WATtR
USENG FKAGMENT CONSTANTS
fc» ft K« J>- K* *•*• X
K > K « * tttt 1- !t^l-
237)
DAN NO
238
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM
N TTCN)
i 0.0
2 0.0
3 -2.180
4 0.200
5 -0.380
A -0.300
7 -0.380
THE CORRECT[UN FACTORS
N LCF
1AC
r:r
-------
1
2
3
4
3
3
5
11
3
4
0
0
»» THE ATOMS HAVE BEEN ACCOUNTED FOR ««
1 2 3 4 5 6 7
THE CALC LOG P EN OCT/H20 [S « 0.120 »
THE OBSD LOG P IN OCT/H20 IS « 0.0 »
ZVXFFF
TXFFVMl*****?
FXFFVM1
ENTERING CLOGP TOR COMPOUND FXFFVM1
THIS L.V CLOGP
THIS PROGRAM CALC THE LOG P IN OCTANUL/WATER
USENG FRAGMENT CONSTANTS
238)
" DAN NO 239
>\)) ASSIGNMENT OF F'RAGMCNT CONSTANTS AND CORRECTION FACTORS ««
ASSLGNMENT OF FC FOR EACH ATOM
N FCCN>
1 -0.380
2 0.200
3 -0.330
4 -0.300
5 0.0
6 -2.710
7 0.0
U 0.390
THE CORRECTION FACTORS
N 1CF
i 3
2 3
3 3
4 5
5 11
c
*n
6
7
0
0
CF
-0.
0.
-0.
1 .
i .
360
0
120
570
700
)>» THE ATOMS HAVLI KEEN ACCOUNT Li) FOR
i 2 3 4 '3 6 7 0
THE CALC LUG P IN UCT/II20 J ^ « O.wSO
-------
THE ObSD LOG P IN OCT/II20 IS1 « 0.0
I-'XFFVMI
*»* >>«,' It* ft <(
iH(,i
¥*«*»*>»**« X IMC ]••)**
FXFFVMK
liNTERLNG CLDGP FOR COMPuUND FXFFVnR
THIS IS CLOGP
THIS PROGRAM CALC THE LOG P EN OCTANQL/UfVl LIR
USING FRAGMENT CONSTANTS
DAN NO 240
»» ASSJGNML'NT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSCGNMLNT OF FC FOR EACH ATOM
N FC(N)
1 -0.380
2 0.200
3 -0.330
4 -0.3&0
5 0.0
6 -1.510
7 O.O
3 0.130
9 0.355
10 0.355
11 0.355
12 0.355
13 0.355
THE CORRECTION FACTORS
N ICF
1 3
2 3
3 3
4 5
"> 11
1AC
2
6
7
0
0
»» THE ATOMS HAVE DEEN ACCOUNTED FOR Nt
1 2 ,3 4 5 6 7 3 910111213
THE CALC LOG T1 IN OC1/H20 IS « 2.265 »
THE OBSD LOG P IN OCT/HJO IS « 0.0 >'
rXITVMR
FXFFQK
-------
ENTERING CLOGP TOR COMPOUND FXFF'OR
THTS IS CLQGP
TUTS PROGRAM CALC THE LOG P IN OCTANOL/WATER
USCNG FRAGMENT CONSTANTS
240)
J'MK** ji*
* DAN NU 241 *
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM
N FC(N)
'i -0.380
2 0.200
3 -0.380
4 -0.380
5 -0.610
6 0.130
7 0. 3L55
3 0.355
9 0.3'55
10 0.355
1i 0.355
THE CORRECTION FACTORS
N ICF
1 3
2 3
3 5
4 11
c
*•%
5
0
0
CF
-0.360
-0.120
1 .590
1 . T30
»» THE ATOMS HAVE BEEN ACCOUNTED FOR «< •>
1 234567391011
THE CALC LOG P TN OCT/H20 IS « 3.195 »
THE OBSI) LOG P IN OCT/H20 IS « 0.0 »
FXFFOR
*K»hK*tt#*»X4»4#*ttHK****ttttPtt«*)"-X**#*#-]»XM *«**«»
FXFFSR
ENTERING CLOGP FOR COMPOUND FXFFSR
TH[S IS CLOGP
THIS PROGRAM CALC THE LOG P IN OCTANOL/UATER
USING l-Ri'.UMF.NT CONSTANTS
* *** ***** »•***• )*W
-------
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS
ASSIGNMENT OF FC FOR EACH ATOM
N FCtN)
1 -0.380
2 0.200
3 -0.380
4 -0.380
5 0.030
6 0.1 JO
0 0.355
9 0.355
10 0.355
11 0.3'55
THE CORRECTION FACTORS
N ICF I AC
1 3 2
265
350
4 11 0
>>>; THE ATOMS HAVE BEEN ACCOUNTED FOR ««
1 2o 4 36 7891011
THE CALC LOG P IN OCT/H20 IS \< 3.575 »
THE OKSD LOG P IN QCT/H20 IS « 0.0 »
FXFF.S'R
Q1XFFF
I-INTERING CLOGI:' FOR CUMF'UUND LJ1XFFF ( 2-12)
THIS LS CLOGP
THIS PROGRAM CALC THE LOG P TN OCFANDL/UIATER
US 1Mb FRAGMENT CONSTANTS
*•
DAN NO 243 x
;>» ASSIGNMENT OF FRAGMENT CONSTANT'S AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM
N FC(N)
i -1.640
3 O.JOO
4 -0.300
5 -0..330
6 -0.300
-------
THE CORRECT TON FACTORS
N ' 1CF [AC CF
1 3 2 -0 . 12'J
2 3 3 "0. JfcO
350 1.5*0
4 11 0 1.220
>>/> THE ATOMS HAVE BEEN ACCOUNTED FOR s
1 23456
THE CALC LOG P IN OCT/H20 IS « 0.4 JO /;
THE ODSD LOG P IN OCT/H20 LS « 0.0 »
Q1XKFF-
FXFFVK
ENTERJNG CLUGP FOR COMPOUND TXFFVR
THIS IS CLOGP
THIS PROGRAM CALC THE LOG P IN UCTANDL/UATCfc
USING hR
)Hf »*
* CAN NO
;»> Ai'i'ltNMLNT OF I'RAGMLNI CONSTANTS AND CURRLCTION FACTORS <\«
ASSCGNrtHNF OF F(J FOR CACH ATOM
N
1
2
3
4
:>
6
7
0
9
10
11
12
FC(N>
-0.380
0.200
-0.330
-0.380
0.0
-1 .090
0.1o0
0.355
0 . 355
0.355
0.355
0.355
THE CORRECTION FACTORS
N ICF IAC LT
1 3 'J -0.360
2 3 6 U.I .?0
350 1.590
4 11 0 1.170
THE ATOMS HAVE BEEN ACCOUNTED FOR
-------
1 2 3 4 5 6 7 3 9 lO 11 12
THE CALL: LOG p IN OCT/HSO is « 12.155 »
THE OBSD LOG P IN UCT/H20 ] S « 0.0 \>
FXFFVR
K « X *• X )"• Kh V 1« P* 1* V >
FXFFV01
FXFFV01
ENTERING CLOGP FOR COMPOUND 1'XFFVOl ( 244)
THIS [S CLOGP
THIS PROGRAM CALC THE LOG P IN OC fANOL/UATER
USING FRAGMENT CONSTANTS
* DAN NO 245 *
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR ErtCH ATOM
N TC(N)
i -0.380
2 0.200
3 -0.380
4 -0.380
5 0.0
6 -1.490
7 0.0
0 0.890
THE CORRECTION FACTORS
N TCF
. 3
2 3
3 3
4 5
5 11
»)> THE ATOMS HAVE BEEN ACCOUNTED FOR ««
1 1> 3 4 5 6 7 8
THE CALC LOG P IN OCT/II2Q IS « 0.640 »
THE OBSD LOG P JN OCT/H20 IS <, < 0.0 »
rXFI'VOi
c
T
6
7
0
0
CF
-0
0
-0
1
1
.360
.0
.120
.590
.070
2V1G
-------
ENTERING CLUGP FOR COMPOUND ZV1G ( 241>>
FH1J IS CLOGP
THIS PROGRAM CALC THE LOG P IN OCTANOL/WATER
USENG FRAGMENT CONS TANTS
K*
DAN NO 246 *
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECT ION F AC TORS ««
ASSIGNMENT OF FC FOR EACH ATOM
N I-CCN)
i 0.0
2 0.0
3 -2.180
4 0.660
5 0.060
THE CORRECTION FACTORS
N ICF 1AC
1 3 3
234
3 11 0
»» THE ATOMS HAVE BEEN ACCOUNTED FOR « <. <
12345
THE CALC LOG P IN OU1/H20 IS « -0.530 »
THE OUSD LOG P [N OCT/H20 IS « 0.0 »
ZV1G
(X•^^J**
GlVMR'b* >'•*•* 15
L.1VMR
ENTERING CLOGP TOR COMPOUND GlVMR < 246)
THIS IS CLUGP
THIS PROGRAM CALC THE LOG P IN OCTANOL/UATER
USING FRAGMENT CONSTANTS
* DAN NU 247 «
»^> ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS «
ASSIGNMENT OF FC FOR EACH ATOM
N FC
-------
.3
4
5
6
7
0
9
10
11
0.0
-1.510
0.0
0.1 30
0.355
0.355
0.355
0.355
0.355
IHC CORRECTLUN FACTORS
N 1CF
1 3
2 3
3 3
A 11
1AC
2
4
5
0
CF
-0.
0.
-0.
0.
120
0
120
910
>»^ THE ATOMS HAVE BEEN ACCOUNTED FOR ««
1 234567871011
rut CALC LOG I-' IN OCT/H20 TS « 1.785 >5
THE OnSD LOG I' JN OCT/H20 IS « 0.0 »
G 1 VMR
Q2Li t
Q2G
ENTERING CLOC.H FOR COMPOUND Q2G
THIS IS CLOUP
THIS r-'ROGKAM CALC THE LOG P IN OCTANOL/WATER
USING FRAGMENT CONST AN fi1
247)
NO
T48 *
>0) ASS I UfJMENT OF FRAGMENT CONSTANTS AND CORUETCTTON FACTORS ««
ASSIGNMEN1 OF FC FUR EACH ATOM
N
1
2
3
4
FC(N)
•1 .640
0.660
0.660
0.060
THE CORRECTION FACTORS
N
1
ccr
3
3
11
[AC
'1
3
0
CF
-0.120
-0.120
0.530
» » THC ATOMS HAVE DEEN ACCOUNTED FOR
-------
1234
THE CALC LOG P ]N OCT/H20 15 « 0.0 JO »
THE QBi'D LOG P IN OCT/H20 IS \< 0.0 »
U2G
,f H rf ft rf • )••« i* )•• ^ J* » )t )t* * rf-* V ^ K* » It rf h ft t )• h * * ft '( ft
^x**1 7
UYCVMR
CLGGI-' FOR COMPOUND GYC.VHR
FHEJ ii1 CLUGP
I'M IS I-'ROOK'AM CALC THE LOG P IN OCTANOL/UAn-IF-:
USING FRAGMENT CONS TAN Ti1
fttt* ft " tf * «/ ft tttt « W )(•»
A DAN NO 249 *
)H(«tf fc
»5> ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM
N FC(N)
1 0.060
2 0.430
3 0.060
4 0.0
5 -1.510
6 0.0
7 0.130
8 0.355
9 0.335
(0 0.355
11 0.355
12 0.355
THE CORRECT[ON FACTORS
N
I
1
T
3
4
5
ICF
3
3
3
5
1 1
I AC
2
5
(3
0
0
CF
-0.240
0.0
-0. 120
0.600
1 . i '50
»» HIE ftTOMS HAVE KEEN ACCOUNTED FOR «
1 2 3 4 5 6 7 8 9101112
THE CALC LO& P IN GCT/II20 JS « 2.335 >;
THE OBSD LOG P IN OCT/H20 IS <\ 0.0 »
L.YGVMR
-------
ft^ft
*fch ft-j(rt*rf H li-ftfcJt **ft 'f ft** ft**** J**fcft »ft* 't » ft* ft ***
U1YGG*****!«
flirCG
KNTfkING CLOGP TOR COMPOUND QlYLrC.
THCJ ES CLOGP
THJS PROGRAM CALU THE LOG P IN 0
FRAGMENT CONSTANTS
V-V- h K V-*.
249)
DAN NO 250 *
J>» AJi'lGNrtENT OF FRAGMENT CONSTANTS AND CORULCTtON FACTORS ««
ASSIGNMENT OF FC FOR EACH AT On
N FC^N)
1 -1.640
2 0. 6i)0
3 0.430
4 0.060
5 0.060
THE. CORRECT] ON FACTORS
N ICF
1 3
2 3
3 5
A 11
c
2
.3
0
0
cr
-0.120
-0.240
0.600
0.560
>'/> THE ATOMS HAVE BEEN ACCOUNTED TOR <<
12345
THE CALC LOG P [N OCT/H20 CS « 0.370 »
THE ODSD LOG P IN OCT/H20 ES <. < 0.0 )>
Q1YGG
ZVXGGG
ENTERING CLOGP FOR COMPOUND ZVXGGG
II-IES ES CLOGP
THIS PROGkftM CALC THE LOt, P EN OCTANOL/WATER
USENG FRAGMENT CONSTANTS
250)
- DAN NO 251
* * f V. it K **•
-------
»» ASSIGNMENT OF KRrtbMENT CONSTANTS AND CORRECTION FACTORS
ASSIGNMENT OF FC FOR EACH ATOM
N FC(N)
1 0.0
2 0.0
3 -2.180
4 O.JOO
5 0.060
6 O.OoO
7 O.U60
THE: CORRECTION FACTORS
N ICF
1 3
2 3
3 5
4 11
IAC
3
4
0
0
CF
0.0
-0.360
1 .5°0
1 .£>f 0
»>> THI£ ATOMS HAVE BEEN ACCOUNTED FOR < •
1 234367
THE CALC LOG P IN OCIYH20 IS « 1,040 »
THE OHSD LUG P [N OCT/H20 IS « 0.0 »
zvxr,&G
Ji ft )- if )(
UXGGVM1
LN1ER1NC CLObf1 FOR COMPOUND
THIS IS CLOGP
THIS PROGRAM CALC THE LUG P IN OCTANOL/UATLR
USING FRAGMENT CONSTANTS
251 )
DriN NO
)») ASi'lGNrtENT OF FRAGMENT CONSlftNIS AND CORRECTION FACTORS
i 0.060
2 0.200
3 0.060
4 O.Ood
5 0.0
o -2.7iO
?
0.0
O.U90
THE CORRLCTION FACTORS
N ICF
I AC
cr
-0.360
-------
J 3 6 0.0
3 3 7 -O.i20
4 5 0 i.5'?0
:/ M 0 1.230
»» THE ATUMi1 HAVE ULTH ACCOUNTtD FUK1 <
1 2345678
THE CAI.C LOG P IN OCT/H20 IS « 0,750 »
THE OBSD LOG P IN OCT/H20 IS « 0.0 >/
GXCGVM1
1)*JHH(* **-*fe*tt)i-fe**tt**-tt»"»fc)i y # y tf. *t JHHf-*- **•*)! )f * Ktf H *Wji-^«*iU" * * K >
X Ah* )i )••*•
(JlXLrGG
IIN1ERING nLOGf TOR COhPOUND Q1XGGG ( 252)
THIS IS CLOGP
THIS PROCKAM CALC THE LOG P IN OCTANOL/UAICR
USING FRAGMENT CONSTANTS
DAN NU 2bJ *
i ft V V- fc ^ h: «•
»» ASStf,NMENT UF FRAGMENT CONS I ANTS AND CORRECTION FACTORS ««
AJSIGNhENl OF FC FOR EACH ATOri
N FC(N)
f -1.640
2 0.660
3 0.200
4 0.060
5 0.060
6 O.OoO
THE CORRECTION FACTORS.
N ICF:
i 3
2 3
3 =
4 i 1
»» THE ATOMS HAVE BEL'N ACCOUNTED FOR ««
i 2 J 4 5 6
THE CALC LOG I1 IN OCT/H20 CS <\ 1.390 »
THE ODSD LOG P IN UCT/H20 IS <', 0.0 ;;
LriC
2
3
0
0
• * i"
-0.120
-0.360
1 .'590
0.380
-------
GMXl.GG
X* * V V.
it ji WH-X * )f
i( tt X: *
ZV1E
IINTEKLNG CLOGP FOR COMPOUND ZV1E!
THIS IS CLOGP
THIS PROGRAM CALC THE LOG P IN OCTANOL/WATER
USING FRAGMENT CONSTANTS
253)
M K X X
DAN NO 2S4 *
»» ASSIGNMENT OF FRAGMENT CUNSI'ANTS AND CORRECTION FACTORS ««
ASSIGNMENT 01- FC FOR EACH ATOM
. N FC(N)
1 0.0
'J 0.0
3 -2.130
4
5
0.660
0.200
THE CORRECT]ON FACTORS
N TCF
1 3
2 3
3 11
I AC
3
4
0
»» THE ATUrti1 HAVE BEEN ACCOUNTED FOR ««
12345
THE CALC LOG P IN OCT/H20 IS « -0.520 )>
THE OBSD LOG P IN OCT/H20 IS « 0.0 »
K«
)HHi
III VMR'l;*w*-m.>3
E.1VMR
ENTER CNG CLOGP FOR COMPOUND EWflR
THIS IS CLOGP
THIS PROGRAM CALC THE LOG P IN OCTANOL/UATER
USING FRAGMENT CONSTANTS
• »>Jl f ft « -
« * J* K K- ^-»W
( 254)
v- DAN NO
255 »
-------
)>;> ASSIGNMENT OF FRAGfCNl CONSTANT'S AND CORRLCT [ON FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM
N FC(N)
1 0.200
2 O.ooO
.5 0.0
4 -1.510
5 0.0
6 0.1 :>0
0.355
U 0.355
9 0.355
10 0.355
11 0.355
Tim CORRECTION FACTORS
N [CF IAC
1 3 2
234
335
4 11 0
THE ATOMS HAVE KEEN ACCOUNTED FOR
1 2 3 4 5 6 7 3 ? 10 11
THb CAI.C LOG P IN OCr/1120 IS « 1
THE OBSD LUC P IN OC1/H20 IS « 0.0 »
E1VMK
ENTERING CLOGf' FOR COMPOUND 02E ( 255)
THIS IS CLOGP
THIS PROGRAM CALC THE LUG P IN OCTANOL/UATRk
USING FRAGMENT CONSTANTS
- DAN NO 256
Jt-iM-Jt h»P*»X)f P
>">» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS
OF FC FOR EACH ATOM
N FC
-------
3
1 i
o
0
»» HIE ftTOMS HAVC BEEN ACCOUNTED FOIM ««
I 'J 3 4
rilE CALC LOG F1 IN OCIYH^O IS « 0.230 »
THE OBSD LOG P EN OCT/H20 IS « 0.0 »
M rf «•
EYEVMR
ENTERING CLOCK' FOR COMPOUND EYEVMR
THIS IS CLOGP
THIS PROGKAM CALC THE LOG P LN OCTANUL/UATEK1
USING FkAGHENT CONSTANTS
f «
256)
* DAN NO 2L57
»» Ai'SlbNMENl UF FRAGMENT CONSTANTS AND COURECTTON FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM
N rc an
i 0.200
2 0.430
o 0.200
4 0.0
5 -1.510
6 0.0
7 0.130
11 0.355
9 0.355
10 O.J55
11 0.355
U 0.355
THE CORRECT LON FACTORS
N LCF
I 3
2 3
3 3
11
IAC
2
5
6
0
0
>;» THE ATOhj: HAVL: BEEN nccouNTED FOR «.
1 I' 3 4 ': 6 7 3 ? 10 n 12
-------
THE CALC LOG P IN OCT/H20 LS « 2.555 />
THE OBi'D LUG P [N UCT/H20 IS « 0.0 »
IIYEVMk
EXEEVMR
QJTERFNG CLOGP FOR COMPOUND L'XEtlVMR
THIS [S CLOGP
THIS PROGRAM CALC THE LOG P [N OCTANOL/WATER
USING FRAUMLNT CONSTANTS
257)
DAN NO 25Q
>,» ASSIGNMENT UF FKAGMCNT CONSIrtNIS AND CORRECTION TACFORS «;«
Ai'-TlliNMLHI OF I-C FOR EiiCH ATOM
N I C(N1
1 0.200
J 0.200
i 0.200
4 0.200
'3 0.0
o> -1.510
V 0.0
n 0.130
•? 0.355
10 0.355
11 0.355
12 0.355
13 0.355
HIE CORRECTION FACTORS
N ICF
f 3
2 3
i 3
•4 5
5 11
:C
2
6
7
0
0
CF
-0 . 360
0.0
-0.120
1 .5VO
1 .060
»;> THE ATOMS HAVE BEEN ACCOUNTED F'Dk ««
1 2 3 -4 5 6 7 8 ? 10 11 12 13
THE CALC LOG P IN OCT/II20 iS <<. 3.3c
THE OBSD LOG P IN UCT/H20 [S « 0.0
)>
i:xE.i:vnR
« X- « •»•
* 4
-------
FXF-FSUR
ENTERING CLOGP FOR COMPuUND FxlTi'UR
THIS [.V CLOGP
THIS PROGRAM CALC THE LOG P IN OCTANOL/UATEK
USING FRAGMENT CONSTANTS1
*»58)
DAN NO 2-59
THE EXTENT OF PROXJ.MFTY EFFECT FOR
X-C-S02-Y WHERE X=HALOGENS
>=0, S, P, HALUGCN, C(ALj, -H-,-
HAS NOT BEEN DETERMINED.
HOWEVER, THE AVERAGEVALUL OF TAPLC 17 FOR POLAR GROUP AND
ALPHA-HALOGEN HAS DECNSUGGESTED BY DR. LEO.
)>» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS
ASSIGNMENT OF FC FOR EACH ATOM
N FC(N)
1 -0.3GO
2 0.200
3 -0.380
4 -O.J80
3 -2.170
6 0.0
7 0.0
a 0.130
'? 0.355
10 0.355
11 0.355
12 0.355
13 0.355
THE CORRECTION FACTORS
N 1CF
1
[AC
CF"
-0.360
-0. 120
1 .590
>»- THE ATOMS HAVE BEEN ACCOUNTED FOR «
1 2 3 4 5 6 7 3 91011 12 13
THE CALC LOG P ]N OCT/H20 IS « -0.095 />
THE ObSD LOG P IN OCT/H20 IS « 0.0 »
rXFFSWR
-------
Gl VI
G1V1
ENTERING CLObP FOR COMPOUND GiV1
FHCS 15 CLOGP
THIS PROGRAM CALC THE. LOG I-' IN OCTANOL/'UATER
US TNG FRAGMENT CONSTANTS
V-V JHihM
* DAN NO 260 *
H rtfc*tt *fe? ****** P «•»
»» ASSJL.NMENT OF FRAGflENT CONSTANTS AND CURREICT JUN FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM
N fCtN)
1 0.060
2 0.660
3 0.0
4 -1.900
5 0.890
THE CORRECTION FACTORS
N 1CF
1 3
2 3
J5 11
iAC
Ch
-0.120
-0.120
O.H70
>»> THE: ATOMS HAVE BEEN ACCOUNTED FOR «;«
1
THE CfiLC LOG P IN UCT/H20 IS «; 0.340 »
THE OHSU LOG P IN OCT/H20 IS « 0.0 »
G1V1
E1VR
CLOGP TOR COMPOUND E1VR
THIS IS CLOGP
THIS PRUliRArl CALL THE LOG P IN OCTrtNOL/UATER
USING FRAGMENT CONSTANTS
260;
« DAN NO
261
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND COPRE.Cir.UN FACTORS x
ASSIGNMENT OF FC FOR EACH ATOM
-------
N
i
2
3
4
'3
6
10
FC(N)
0.200
0.660
0.0
-1 .090
0.130
0.355
0.355
0.355
0.355
THE CORRECT[ON FACTORS
N ICF
1 3
2 3
3 11
IAC
2
4
0
>»/ THL MTOMS HAVE bEEN ACCOUNTED FOR ««
i 23456709 10
THE CALC LOG f ] N OCT/H2U IS <'. 2.295 »
HIE OBSD LOG I-1 EN OCT/H20 IS < <- 0.0 JJ
IIWU
jf if t k
*•* A
*• W -t* W * (f- *• «• W M *
QV1F-
UNTCRFNG CLOGF FOR COMPOUND QV1F
THI.V IS CLOGP
THIS I'ROGRAM CALC THE LOG P IN OCTANOL/UAT ER
USING FRAGMENT CONSTANTS
261 )
x DAN NO 262 »
HU-P #¥ ^ *•* )i- V M •« »#* K
COGH AT ATOM 3 IF AN[ON FORM
KLDUCCD CMLCULAFLD LUG-P VALUE BY
3.7 IF ALIPHATIC
4,i IF AROMATIC
>;>' ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM
N FC^ N;
1 0.0
2 0.0
3 -1.110
4 0.660
5 -0.3SO
THE CORRECT TON FACTORS
N ICF
IAC
CF
-------
3 0.0
4 -0.120
0 0. !J90
';'/ THE. ATUMS HAVE BELN ACCOUNTED TOR <
1 2 J 4 5
THb. CALL LUG P IN UCT/H2U IS « 0.060 )>
THE UB.il) LOG P JN DCT/H20 IS « 0.0 »
QV 1 T
v)t«fc* < jUMf K*m*iH«->i(* hP**X f *)' wit-n MH* ,.fr tf .*.,,. rtb n fc u )H* )i M * ium tf ,i
* » H mt 'i * * rf «• U * n * rt < » H ft ** A * A « * it »
b!Vllr1>)«**-»i3l
QV1G
UNI CUING LLOGP F0r< COhF'UUND LlVni
FH15 IS CLOGP
THIS FKUr.KAM CALC THE LOG P IN
USING FRAGMEiNT CONSTANTS
<* DAN NO
COOH AT ATOM 3 IF AN EON FORM
kCDUCCD CALCULATED LOG-P VALUE BY
3. 7 CF AL1PHATCC
4. ) IF AROMATIC
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM.
N FC(N)
1 0.0
2 0.0
3 -1.110
4 0.660
3 0.060
THE CORRECTION FACTORS
N 1CF
1 3
2 3
3 11
»)> THE ATOMS HAVE BEEN ACCOUNTED FOR
-------
UV1G
»)t*
QVYGG
ENTER[NG CLUGP FOR COMPOUND QVYGb
THIS IS CLOGP
TH[S PROGRAM CALC THE LOG P IN OCTANOL/WATER
USING FRAGMENT CONSTANTS
( 263
* DAN NO
COOH AT ATOh 3 [F AN I ON FURM
HEDUCL'D CALCULATED LOG-P VALUE
3.T IF ALTPHATLC
1.1 LF AROMATIC
>») ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS
ASSIGNMENT OF FC FOR EACH ATOM
N FC(N)
1 0.0
2 0.0
3 -1.110
4 0.430
3 0.060
6 0.060
THE CORRECTION FACTORS
N ICF
1 3
12 3
3 5
4 11
[AC
3
4
0
0
CF
0.0
-0.240
0.600
0.980
»» THI-I ATOMS HAVE BEEN ACCOUNTED FOR <
1 2 3 4 '5 6
THE CALC LOG P IN OCT/H20 IS « 0.700 >i
THE OBSD LOG P CN UCT/H20 IS « 0,0 »
QVYGG
1 V. # k )t W »H
QVXGGG
riNTEKlNG CLOGP FOR COMPOUND (DVXCU,
THIS IS CLOGP
THIS PROGRAM CALC THE LOG P IN OCTANOL/UATER
*• it
264)
-------
USING FRAGMENT CONSTANTS
DAN NO 265
COOH AT ATOM 3 FF AN[ON FORM
k'EDUCED CALCULATED LOG-P VALUE HY
.1.7 IF ALIPHATIC
4.1 IF AROMATFC
»» ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM
N FC(N)
1 0.0
2 0.0
3 -1.110
4 0.200
5 O.OoO
6 0.060
7 0.060
THE CORRECTION FACTORS
N [CF
1 3
11
I AC
3
4
0
0
CF
0.0
-0. J60
1 .--;9o
1 .200
»>: THE ATOMS HAVE BEEN ACCOUNTED FOR
123456?
THE CALC LOG P IN OCT/H20 [J? « 1.700 >}
THE UBSD LOG P IN OCT/H20 IS •**
•> DAN NO 2fto *
)('< >•<' * inf fe w K j' ti- )f)( h K
»» ASSIGNMENT OF r'RAGMCNT CUNSTrtNTS ANL CORRECTION FACTORS ««
-------
ASSIGNMEN1 OF FC FOR EACH ATOM
N FCvN)
1 0.200
12 O.o60
3 0.0
•4 -1.4VO
5 0.0
6 0.370
CORRECT [ON FACTORS
N ICF
1 3
2 3
3 3
4 11
)'» THE ATOhS HAVE BEEN ACCOUNTED FOR <<«
1 23436
THE CALL LOG P [N (JCT/H20 LS « 0.070 »
THE OBSD LOG P JN OCT/H20 ES « 0.0 ;)
E1VD1
ll-rt H- !i tt )f * Ji >••« » ji )* )i- ji. -it «• *
IAC
2
4
5
0
cr
-0 . 1 20
0.0
-0. i JO
O.tf!>0
I:NU-F.;I.NG CLGGP FOR COMPOUND
THI." IS CLCGP
mi; PROtRAM CALC THE LOG P TN OC T ANOL/WATEK
USING FRAtiPlENT CONSTANTS
* DAN NO 267 w
COOI-I AT ATOM I IF AN10N FORM
I-:F:DUCLD CALCULATED LOG-P VALUE BY
3.7 EF ALIPHATCC
<». i LI- AROMATIC
»» Ai'i'ir.NMLNr OF FRAGMENT CUNi'TANli1 AND CURRCCTTOi*! FACTOR; ««
Ai'SCGNMENT OF FC FOR EACH ATOM
N FC(N)
1 0.0
J 0.0
Z -1.110
•» O.uoO
S 0.200
THE LURkECTION FrtCfORS
N LCF 1AC cr
1 3 3 0.0
234 -0.120
-------
11
C.8'50
»» THE ATOMS HAVE ICEN ACCOUNTED TOR < -, «
1 2 3 4 '.>
THE CALC LOG P JN OCT/II20 IS « 0.400 »
THE OBSD LOG P LN GCT/H20 12 « 0.0 »
QVlE
F60TJ B04(lCF-9) repeat of
F6UIJ BQ
ENTERING CLU&l> FUR COMPOUND T60TJ nq
FHCS IS CLOGP
THIS PROGRAM CALC THE LOG P LN OCTANOL/WATER
US TNG FRAGMENT CONSTANTS
( 267)
DAN NO 268 x
»** h-
ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM
N rCCN)
1 -1.640
2 -1.fc520
3 0.430
•1 O.ooO
'i 0.660
ii 0.660
7 0.660
THE CORRECT[ON FACTORS
N ICF
1 1
2 A
3 9
LAC
0
3
i
CF
-0.450
0.220
i .200
>»/ THE ATOMS HAVE BEEN ACCOUNTED FOR {«<
i 2 3 4 r3 6 7
THE LrtLC LUG P ]N OCT/H20 IS « O.220 >,
THE OUSD LOG P IN OC1/H20 IS « 0.0 »
T60TJ BQ
>r)lXm**XW<
)» *rt •*•<(* »•« » hW *»
-------
COTJ
COTJ BQ
ENTER ENG CLUGP FOR COMPOUND ToO COTJ HbJ < -68)
THIS [S CLUGP
rH]S rkOGUAM CALC THE LOG P EN OCTANUL/UATER
USING FRAGMENT CONSTANTS
)!•" )*** )'*«•## )i-h
x DAN NO. 269 *
>;>> ASSIGNMENT OF FRAGMENT CONSTANTS AND CORRECTION FACTORS ««
ASSIGNMENT OF FC FOR EACH ATOM
N FC(N)
1 -1.640
2 -1.820
3 0.430
4 -1.320
5 0.660
6 0.660
7 0.6oO
THE CORRECTION FACTORS
N ICF [AC cr
1 1 0 -0.4'JO
243 -0.220
J 1Q -Bvfraqg of 2. 1 1 .222
ICF 3 * «j
»» THE ATOMS HAVE BEEN ACCOUNTED FOR <<
1 234567
THE CALC LOG P IN OCT/H20 IS « -2.317 »
THE OBSD LOG P IN OCT/H20 IS « 0.0 »
TfcfJ COTJ L69)
THIS IS CLOGP
TH[S PROGRAM CALC THE LOG P IN OCTANOL/UATEK
USING FRAGMENT CONSTANTS
» *•
•» DAN NU 270 *
" V-
»» ASSCGNMENT OF FRAGMENT CONSTANTS AND CORRUPTION FACTORS ««
-------
ASJiCNrtLNT OF FC FOR EACH AI DM
N FC(N)
1 -1.640
2 -1.640
3 -1.820
4 0.430
0.430
6 0.6oO
7 0.6i)0
M 0,6oO
THE CORRECTION FACTORS
N I.CF I AC CF
1 1 0 -0.130
J 4 4 -0.220
345 -0.220
4 1? 1 1.200
•of 11 0.824 V '
(JCf H: -*3
a.& it
»)> TIIC ATOMS HAVE BEEN ACCOUNTED FOR ««
12345678
THE CALC LOG I' IN OCT/H20 IS -. < -1.045 »
THE ODSD LOG P IN OCT/H20 IS <\ 0.0 »
T60TJ £H2
-------
: i VQ
ENTERING CLUGI1 FOR COhfiJUNl) ZlVQ ( 4)
FHCJ [i1 CLQGH
THIS PKGGKAh CALC THE LOG P IN GCTANUL/UATER
USING FKA(,HLNT CONSTANTS
«• DAN NO
COOH AT ATOM 4 [F ANTON TOKM
KEDUCED (JALCULATLID LOG-P VALUE BY
.3.7 IF ALiPHAFEC
4.1 IT AROMATIC
ALFA AMINCi .'.CJD ZUCTTERION FOUrt ADDS
-12.4 10 LOG-T AT ISOELECTkJC POINT.
/»; ASSIGNMENT OF FRAGMENT CONSTANT.? AND CORRECTION FACFOK.S1 ««
A5'5']GNMLNr OF FC FOR EACH ATOM
N FCCN)
1 -1 .'J40
i: 0.660
3 0.0
4 -1.110
5 0.0
THE CURRFCriUN FACTORS
N ICF
1 3
2 3
3 ?
>»: THE ATUrti1 HAVE DEtIN ACCOUNTED I- UK <
1 2 3 4 !5
THE CALC LUG I' IN UCT/H2U IS « -0.99? »
THK OBSD LOG P IN OCT/H20 LJ « 0.0 »
ZWQ
iAC
2
4
4
CF
-0.
0.
1 .
120
0
113
*«:**• *« il tf IH ii it ftli .Ht ** Jt^ ft -nfrlM j»ftH(^Ht A-** J»*AH jl
WLN
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