11880296
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
17
9
9
9
8
8
8
7
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
2
3
4
5
5
6
7
8
8
8
9
9
9
9
10
10
10
11
11
12
12
13
13
14
17
17
17
18
18
18
19
19
20
20
21
22
22
23
23
24
21
25
25
25
11
12
15
16
15
16
19
10
11
15
26
12
16
27
13
17
14
18
14
28
29
30
31
32
33
34
35
20
21
22
36
23
24
25
24
37
38
1
1
1
1
1
1
2
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
2
2
1
1
1
1
2
1
1
9
10
11
15
26
1
1
10
9
12
16
27
1
1
11
5
13
9
17
2
1
12
5
10
14
18
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
6.8205
11.1506
10.7846
9.7846
3.9914
5.7065
7.4617
6.8205
5.2456
5.7456
3.5136
3.2548
1.6816
1.4228
5.9127
6.7174
3.7724
2.9959
7.6865
8.5526
7.6865
9.4186
8.5526
9.4186
10.2846
4.8206
6.1706
1.4074
0.8667
4.3713
3.9329
3.1735
2.3971
2.8355
3.5948
8.5526
8.5526
9.9555
-2.6402
-0.1402
-1.5062
0.2258
2.6402
-2.0238
1.0164
-0.6402
-0.3083
0.5577
0.6917
1.6576
-0.0671
0.8988
-1.0453
0.3485
-0.2742
2.6235
-1.1402
-0.6402
-2.1402
-1.1402
-2.6402
-2.1402
-0.6402
-1.0444
1.2938
-0.6232
1.173
-0.1138
-0.8731
-0.4347
2.4631
3.2224
2.784
-0.0202
-3.2602
-2.4502
5
6
5
6
8
8
8
8
8
8
9
10
11
12
19
19
20
21
22
23
26
27
17
18
20
21
22
23
24
24
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
645
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
6
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
0
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
1
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371C07A3180040000000000000000000000000162440000304000000000160000010000001F02000000000D4E81983032C083000400880225525000820000210700088801006688082436C1B391C6300866A420C8E807BF80000E84000040000000100800008000000020000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
(3aS,4S,7R,7aS)-2-[2-chloro-5-(trifluoromethyl)phenyl]-4,7-dimethyl-3a,7a-dihydro-octahydro-1H-4,7-epoxyisoindole-1,3-dione
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
(3aS,4S,7R,7aS)-2-[2-chloro-5-(trifluoromethyl)phenyl]-4,7-dimethyl-3a,7a-dihydro-octahydro-1H-4,7-epoxyisoindole-1,3-dione
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
(3aS,4S,7R,7aS)-2-[2-chloro-5-(trifluoromethyl)phenyl]-4,7-dimethyl-3a,7a-dihydro-octahydro-1H-4,7-epoxyisoindole-1,3-dione
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
(3aS,4S,7R,7aS)-2-[2-chloranyl-5-(trifluoromethyl)phenyl]-4,7-dimethyl-3a,7a-dihydro-octahydro-1H-4,7-epoxyisoindole-1,3-dione
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
(3aS,4S,7R,7aS)-2-[2-chloro-5-(trifluoromethyl)phenyl]-4,7-dimethyl-3a,7a-dihydro-octahydro-1H-4,7-epoxyisoindole-1,3-quinone
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C17H13ClF3NO3/c1-15-5-6-16(2,25-15)12-11(15)13(23)22(14(12)24)10-7-8(17(19,20)21)3-4-9(10)18/h3-7,11-12H,1-2H3/t11-,12-,15-,16+/m1/s1
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
BYVFOFBKVZWNOW-BHTHQVBYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
2.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
371.053606
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C17H13ClF3NO3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
371.73823
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CC12C=CC(O1)(C3C2C(=O)N(C3=O)C4=C(C=CC(=C4)C(F)(F)F)Cl)C
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
C[C@]12C=C[C@](O1)([C@@H]3[C@@H]2C(=O)N(C3=O)C4=C(C=CC(=C4)C(F)(F)F)Cl)C
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
46.6
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
371.053606
25
4
4
0
0
0
0
0
1
1