68866361
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
9
8
8
8
7
7
7
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
3
3
4
4
5
5
5
6
6
7
8
8
8
9
9
9
10
10
11
11
12
12
12
13
14
14
15
15
16
17
18
19
19
20
20
21
21
22
22
23
25
26
26
28
28
29
30
30
31
31
32
33
33
33
34
34
34
24
13
19
23
33
27
34
7
11
30
18
29
32
10
14
15
11
16
17
20
21
35
36
13
18
22
28
16
37
17
38
39
40
26
24
25
24
41
25
42
23
43
27
45
27
44
29
46
47
31
48
32
49
50
51
52
53
54
55
56
1
1
1
1
1
1
1
1
1
1
2
1
2
1
2
1
1
2
1
2
1
1
1
2
1
1
1
1
1
2
1
1
1
1
2
1
1
1
2
1
2
1
1
1
2
1
2
1
1
2
1
1
1
1
1
1
1
1
1
1
1
5
255
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
7.224
5.4804
2
2
11.4902
5.492
10.6744
8.9212
10.6416
8.061
11.5018
4.5981
5.492
9.793
8.9096
10.6531
9.7698
4.5981
6.3406
8.0726
7.1893
3.732
2.866
7.2124
6.3291
3.732
2.866
6.3981
6.3981
12.2924
11.9724
10.9724
2
2
12.1111
11.7205
9.8001
8.3692
11.1936
9.7626
8.6131
7.1821
3.732
3.732
5.7886
6.9338
6.9338
12.8842
12.331
10.6022
1.38
2
2.62
2.62
2
1.38
2.0198
1.0399
2.0745
4.0745
-3.5299
4.1091
-4.1083
-1.0001
-2.02
-0.4901
-2.53
2.5745
2.0398
-0.5101
-2
-1.0201
-2.51
3.5745
0.5299
0.5099
-0.98
2.0745
2.5745
1.0198
-0.4701
4.0745
3.5745
2.5536
3.5953
-4.127
-5.0745
-5.0629
1.0745
5.0745
-2.6447
-1.9499
0.1098
-2.3038
-0.7163
-3.1299
0.8136
-1.6
1.4545
4.6945
-0.7738
2.2416
3.9073
-3.9423
-5.5802
-5.5602
1.0745
0.4545
1.0745
5.0745
5.6945
5.0745
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
5
5
6
6
7
8
8
9
9
10
10
12
12
12
13
14
15
18
19
19
20
21
22
23
26
28
30
31
7
30
18
29
32
14
15
16
17
20
21
13
18
22
28
16
17
26
24
25
24
25
23
27
27
29
31
32
0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
634
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
6
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
0
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
7
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07B31000000000000000000000000000001600000003C60C1000000000000B1FC00001F00080000000C0CC19E0E3EC6F2081400A20334674400928C2031A22018D8203EEC980D26E2C4F1DB86BC2AE6C819CAE807F0F0FF0EE040010200024000C080020400048000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-[2-fluoro-4-[4-(pyrazol-1-ylmethyl)phenyl]phenoxy]-6,7-dimethoxy-quinoline
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-[2-fluoro-4-[4-(1-pyrazolylmethyl)phenyl]phenoxy]-6,7-dimethoxyquinoline
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-[2-fluoro-4-[4-(pyrazol-1-ylmethyl)phenyl]phenoxy]-6,7-dimethoxyquinoline
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-[2-fluoranyl-4-[4-(pyrazol-1-ylmethyl)phenyl]phenoxy]-6,7-dimethoxy-quinoline
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-[2-fluoro-4-[4-(pyrazol-1-ylmethyl)phenyl]phenoxy]-6,7-dimethoxy-quinoline
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C27H22FN3O3/c1-32-26-15-21-23(16-27(26)33-2)29-12-10-24(21)34-25-9-8-20(14-22(25)28)19-6-4-18(5-7-19)17-31-13-3-11-30-31/h3-16H,17H2,1-2H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
JZZRQMYAZHDJPE-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
5.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
455.16452
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C27H22FN3O3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
455.480283
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
COC1=CC2=C(C=CN=C2C=C1OC)OC3=C(C=C(C=C3)C4=CC=C(C=C4)CN5C=CC=N5)F
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
COC1=CC2=C(C=CN=C2C=C1OC)OC3=C(C=C(C=C3)C4=CC=C(C=C4)CN5C=CC=N5)F
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
58.4
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
455.16452
34
0
0
0
0
0
0
0
1
1