54684098
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
8
8
7
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
2
3
3
3
4
4
4
4
5
5
5
6
6
6
7
7
8
8
8
9
10
10
12
13
13
13
14
14
15
15
16
16
17
9
34
11
11
12
26
5
6
18
19
7
20
21
8
22
23
9
11
13
24
25
10
12
14
15
27
28
29
16
30
17
31
17
32
33
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
2
2
1
1
1
1
1
1
1
2
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
7.1962
5.4641
7.1962
4.5981
5.4641
3.732
6.3301
2.866
7.1962
8.0622
6.3301
8.0622
2
8.9561
8.9561
9.8622
9.8622
4.9966
4.1996
5.0656
5.8626
3.3335
4.1306
3.2646
2.4675
7.1962
1.69
1.4631
2.31
8.949
8.949
10.3979
10.3979
6.6592
-1.655
1.345
1.345
-0.155
-0.655
-0.655
-0.155
-0.155
-0.655
-0.155
0.845
0.845
-0.655
-0.6897
1.3797
-0.1758
0.8658
0.3199
0.3199
-1.13
-1.13
-1.13
-1.13
0.3199
0.3199
1.965
-0.1181
-0.965
-1.1919
-1.3096
1.9996
-0.4879
1.1779
-1.965
8
8
8
8
8
8
8
8
8
8
8
3
3
7
7
9
10
10
12
14
15
16
11
12
9
11
10
12
14
15
16
17
17
0
Compound
Canonicalized
5
2011.12.21
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.12.21
322
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.12.21
2
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.12.21
2
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.12.21
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.12.21
00000371E0723000000000000000000000000000000000000000304000000000000000810000001E00100800000C0C81980032C082C00200880225525000820000212200088801006CC8082632C0919184700866D401C8D90798C8208E00000000000200000000000000040000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2011.12.21
4-hydroxy-3-pentyl-1H-quinolin-2-one
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2011.12.21
4-hydroxy-3-pentyl-1H-quinolin-2-one
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2011.12.21
4-hydroxy-3-pentyl-1H-quinolin-2-one
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2011.12.21
4-oxidanyl-3-pentyl-1H-quinolin-2-one
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2011.12.21
3-amyl-4-hydroxy-carbostyril
InChI
Standard
1
1.0.4
InChI
nist.gov
2011.12.21
InChI=1S/C14H17NO2/c1-2-3-4-8-11-13(16)10-7-5-6-9-12(10)15-14(11)17/h5-7,9H,2-4,8H2,1H3,(H2,15,16,17)
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2011.12.21
MENXPFSNCCRVOS-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.12.21
3.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.12.21
231.125929
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.12.21
C14H17NO2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.12.21
231.29028
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2011.12.21
CCCCCC1=C(C2=CC=CC=C2NC1=O)O
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2011.12.21
CCCCCC1=C(C2=CC=CC=C2NC1=O)O
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.12.21
49.3
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.12.21
231.125929
17
0
0
0
0
0
0
0
1
15