23848897
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
16
8
8
7
7
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
2
3
4
4
4
5
5
5
6
6
6
7
7
7
8
8
8
9
9
10
10
11
12
12
12
13
13
14
14
15
16
16
17
18
19
19
19
20
22
22
23
23
24
24
25
17
20
11
21
7
8
11
9
10
12
15
21
40
9
26
27
10
28
29
30
31
32
33
13
34
35
36
14
16
15
37
17
18
38
18
39
20
21
22
23
24
41
25
42
25
43
44
1
1
2
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
2
2
1
1
1
1
1
2
2
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
35
36
37
38
39
40
41
42
43
44
8.7801
4.7239
9.714
4.207
2.7357
8.2801
3.2526
4.4258
2.5169
3.6901
4.9427
2
5.8971
6.6661
7.6566
6.1289
7.8792
7.1266
9.9036
9.6811
9.2801
10.8941
10.4336
11.6631
11.4313
3.5376
2.7598
4.7601
4.998
2.1826
1.9447
3.4051
4.1829
1.58
1.5439
2.42
6.5352
5.676
7.2715
8.0111
11.0251
10.2887
12.2549
11.8842
-0.8546
1.4482
2.237
-0.205
-1.5596
1.336
0.0935
-1.1807
-0.5838
-1.8581
0.4724
-2.237
0.1739
0.8765
0.5542
-0.8416
-0.4208
-1.1409
0.5542
-0.4208
1.336
0.8765
-1.1409
0.1739
-0.8416
0.6441
0.4698
-1.7028
-0.9421
-0.0617
-0.8225
-2.4087
-2.2343
-1.7808
-2.6569
-2.6931
1.4825
-1.265
-1.7438
1.8946
1.4825
-1.7438
0.3589
-1.2651
8
8
8
8
8
8
8
8
8
8
8
8
13
13
14
15
16
17
19
19
20
22
23
24
14
16
15
17
18
18
20
22
23
24
25
25
0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
521
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
4
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
1
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
00000371E07B30004000000000000000000000000000000000003C6080000580000000014000001E04100000000C08C1D80432C183C00008880225525000820000250A1008881D0864C8086032E09591942108609600E8C9871C88008E10000040000401002000008000080200000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
3-(4-methylpiperazine-1-carbonyl)-5H-benzo[b][1,4]benzothiazepin-6-one
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
3-[(4-methyl-1-piperazinyl)-oxomethyl]-5H-benzo[b][1,4]benzothiazepin-6-one
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
3-(4-methylpiperazine-1-carbonyl)-5H-benzo[b][1,4]benzothiazepin-6-one
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
3-(4-methylpiperazin-1-yl)carbonyl-5H-benzo[b][1,4]benzothiazepin-6-one
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
3-(4-methylpiperazine-1-carbonyl)-5H-benzo[b][1,4]benzothiazepin-6-one
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C19H19N3O2S/c1-21-8-10-22(11-9-21)19(24)13-6-7-17-15(12-13)20-18(23)14-4-2-3-5-16(14)25-17/h2-7,12H,8-11H2,1H3,(H,20,23)
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
CHDABWREFDRKLY-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
2.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
353.119798
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C19H19N3O2S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
353.43806
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CN1CCN(CC1)C(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CN1CCN(CC1)C(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
78
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
353.119798
25
0
0
0
0
0
0
0
1
2