52683193
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
16
8
8
7
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
2
2
3
3
4
4
5
5
5
5
6
6
7
7
8
8
9
10
10
11
11
12
12
13
13
14
15
15
17
17
18
19
19
20
20
21
21
22
16
17
6
7
8
9
16
18
6
8
23
24
25
26
9
10
27
28
11
12
13
14
29
14
30
15
31
32
16
33
18
19
20
21
34
22
35
22
36
37
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
2
1
1
2
1
1
1
1
2
1
2
1
1
1
1
1
2
2
1
1
1
1
2
1
1
13
10
31
15
33
16
2
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
5.1102
3.4088
3.4088
6.7196
2
2.4339
4.1906
2.4339
4.1906
5.0846
5.0846
5.9906
5.073
5.9906
5.9332
5.9216
5.404
6.4039
4.894
6.8939
5.384
6.3839
1.5153
1.5153
2.4339
1.8294
1.8294
2.4339
5.0774
6.5264
4.5325
6.5264
6.4737
4.274
7.5138
5.0678
6.6877
1.2745
-1.7207
-3.9677
1.2932
-2.8442
-1.9433
-2.3442
-3.7452
-3.3442
-1.8096
-3.8789
-2.3234
-0.8096
-3.365
-0.2997
0.7003
2.2242
2.2358
3.0844
3.1075
3.9562
3.9677
-2.4577
-3.2308
-1.3233
-1.8053
-3.8832
-4.3652
-4.4988
-2.0114
-0.5059
-3.6771
-0.6034
3.0772
3.1147
4.4895
4.5082
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
1
1
4
4
7
7
9
10
11
12
17
17
18
19
20
21
16
17
16
18
9
10
11
12
14
14
18
19
20
21
22
22
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
403
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
4
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
0
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
2
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371C07A300040000000000000000000000000016000000030600000048000005801F400001E04000000000C0CA1DE0230C7B2081408A4032462440083F8A0612A3848983C36EC980D26A2E4B19B86382AE5C011EAE80790C0300E00000100000841000000020000108200000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[(E)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)vinyl]-1,3-benzothiazole
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[(E)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethenyl]-1,3-benzothiazole
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[(E)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethenyl]-1,3-benzothiazole
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[(E)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethenyl]-1,3-benzothiazole
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[(E)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)vinyl]-1,3-benzothiazole
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C18H15NO2S/c1-2-8-16-14(6-1)19-17(22-16)10-9-13-5-3-7-15-18(13)21-12-4-11-20-15/h1-3,5-10H,4,11-12H2/b10-9+
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
ICLPDCZIOTXWPX-MDZDMXLPSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
4.8
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
309.08235
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C18H15NO2S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
309.3822
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
C1COC2=CC=CC(=C2OC1)C=CC3=NC4=CC=CC=C4S3
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
C1COC2=CC=CC(=C2OC1)/C=C/C3=NC4=CC=CC=C4S3
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
59.6
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
309.08235
22
0
0
0
1
1
0
0
1
1