380252
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
8
8
7
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
1
2
3
3
3
4
4
4
4
5
5
5
6
6
6
7
7
7
8
8
9
9
9
10
10
12
12
13
13
14
14
15
15
16
16
17
17
18
18
19
19
20
21
21
21
22
22
22
8
11
11
14
21
22
5
6
7
11
8
23
24
10
27
28
9
25
26
12
13
10
29
30
31
32
14
17
15
16
33
34
18
35
19
36
37
38
20
39
20
40
41
42
43
45
44
46
47
1
1
2
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
1
1
1
1
1
2
1
1
1
2
1
1
1
1
1
1
1
1
1
1
8
1
5
12
13
3
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
6.3884
7.6485
2.7431
5.8884
5.0794
6.6974
5.0794
5.3884
5.3884
6.3884
6.6974
4.4374
5.7304
3.6942
6.7152
5.0876
3.9074
7.0572
5.4297
6.4145
2
2.5352
4.513
4.7694
4.7694
4.513
7.2638
7.0074
4.782
5.4532
6.3236
6.9948
3.4031
4.1828
7.1138
4.477
4.1985
3.2878
7.6678
5.0311
6.6265
1.5851
1.5392
3.1417
2.4149
2.4063
1.9288
0.1293
-1.1308
0.0782
-1.4095
-0.8218
-1.9973
-1.9973
0.1293
-2.9484
-2.9484
-0.8218
0.4383
1.069
-0.2308
1.2426
1.835
1.2864
2.1823
2.7747
2.9484
-0.5909
1.0563
-0.5696
-1.3587
-1.4604
-2.2495
-2.2495
-1.4604
-3.0773
-3.565
-3.565
-3.0773
-0.7782
-0.6125
0.7677
1.7274
1.8338
1.2647
2.29
3.2497
3.531
-0.1302
-1.0058
1.1853
-1.0517
1.6628
0.9274
3
8
8
8
8
8
8
8
13
13
15
16
18
19
12
15
16
18
19
20
20
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.12.21
444
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.12.21
3
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.12.21
0
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
00000371E07A30000000000000000000000000000001A2000000300000000000000000010000001E00000000000E44C19804320883000400880220D2080082000020000008880108088808263280B11886300026C00108A8079AC8F08F80000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2011.12.21
3-[1-[(dimethylamino)methyl]vinyl]-3-phenyl-2-oxaspiro[4.4]nonan-1-one
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2011.12.21
3-[3-(dimethylamino)prop-1-en-2-yl]-3-phenyl-2-oxaspiro[4.4]nonan-1-one
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2011.12.21
3-[3-(dimethylamino)prop-1-en-2-yl]-3-phenyl-2-oxaspiro[4.4]nonan-1-one
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2011.12.21
3-[3-(dimethylamino)prop-1-en-2-yl]-3-phenyl-2-oxaspiro[4.4]nonan-1-one
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2011.12.21
3-[1-[(dimethylamino)methyl]vinyl]-3-phenyl-2-oxaspiro[4.4]nonan-1-one
InChI
Standard
1
1.0.4
InChI
nist.gov
2011.12.21
InChI=1S/C19H25NO2/c1-15(13-20(2)3)19(16-9-5-4-6-10-16)14-18(17(21)22-19)11-7-8-12-18/h4-6,9-10H,1,7-8,11-14H2,2-3H3
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2011.12.21
XHYMRNJDAMIDQE-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.12.21
3.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.12.21
299.188529
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.12.21
C19H25NO2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.12.21
299.4073
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2011.12.21
CN(C)CC(=C)C1(CC2(CCCC2)C(=O)O1)C3=CC=CC=C3
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2011.12.21
CN(C)CC(=C)C1(CC2(CCCC2)C(=O)O1)C3=CC=CC=C3
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.12.21
29.5
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.12.21
299.188529
22
1
0
1
0
0
0
0
1
1