5761
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
8
7
7
7
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
1
1
1
2
2
2
3
3
3
4
4
4
5
5
5
6
6
7
7
7
8
8
8
8
9
9
10
10
11
11
12
13
14
15
15
15
17
18
18
19
19
20
21
21
21
22
22
22
23
23
23
24
24
24
16
5
9
15
14
17
37
16
21
22
6
7
25
11
13
10
26
27
9
13
16
28
29
30
12
17
12
18
14
31
19
32
33
34
35
20
36
20
38
39
24
40
41
23
42
43
44
48
49
45
46
47
2
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
2
2
1
1
1
2
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
5
2
6
7
25
1
1
8
9
13
16
28
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
2.0116
5.5437
6.5317
2.8718
5.5277
4.6616
6.3937
3.7436
4.6457
6.3937
4.6616
5.5277
3.7516
5.5437
6.4155
2.8757
7.0116
3.7516
4.6457
3.7436
2.0038
3.7359
3.732
2
6.267
7.0043
6.6057
3.7424
5.0466
4.2484
3.2183
6.7192
6.956
6.1117
7.6294
3.2183
6.8177
4.6481
3.2055
1.3929
1.794
3.9502
4.346
4.352
2.62
1.9976
1.38
3.7296
3.112
0.8669
0.8667
-3.3235
2.3703
-0.1748
-0.6748
-0.6748
0.8736
1.3944
-1.6748
-1.6748
-2.1748
-0.168
-3.2164
1.3566
1.3703
-2.4532
-2.1817
-3.7441
-3.2233
2.8669
2.8736
3.8736
3.8669
0.2445
-0.7825
-0.0922
1.4936
1.8673
1.8704
-0.4842
0.8161
1.6604
1.8971
-2.4015
-1.8655
-3.8736
-4.3641
-3.5312
2.9722
2.2835
2.2918
2.9836
3.876
3.8693
4.4869
3.8645
4.4936
3.8712
8
8
5
5
8
8
8
8
8
8
8
8
3
3
5
8
10
10
11
11
12
14
18
19
14
17
25
16
12
17
12
18
14
19
20
20
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.12.21
527
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
1
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.12.21
3
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.12.21
00000371E07B2000000000000000000000000000000160000000306080000000000058C1F000001E00100000000D28C19E043EC0F3C99000A8033577540082802031022008D9A13864980820EAC0D191842008609600C8C8071080C00E80000040001200001000048000240000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2011.12.21
(6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2011.12.21
(6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2011.12.21
(6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2011.12.21
(6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2011.12.21
(6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
InChI
Standard
1
1.0.4
InChI
nist.gov
2011.12.21
InChI=1S/C20H25N3O/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3/t14-,18-/m1/s1
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2011.12.21
VAYOSLLFUXYJDT-RDTXWAMCSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2011.12.21
3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.12.21
323.199762
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.12.21
C20H25N3O
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.12.21
323.432
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2011.12.21
CCN(CC)C(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2011.12.21
CCN(CC)C(=O)[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.12.21
39.3
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.12.21
323.199762
24
2
2
0
0
0
0
0
1
2