4084313
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
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
17
16
8
8
8
8
8
7
7
7
6
6
6
6
6
6
6
6
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
1
1
1
2
2
3
4
5
5
6
6
7
7
8
8
8
9
9
9
10
10
11
11
11
12
12
12
14
14
14
16
16
18
18
19
19
20
21
21
22
22
24
24
25
25
26
26
27
28
28
29
29
30
30
31
32
32
33
33
35
35
35
36
36
36
37
37
37
38
38
38
34
11
15
13
17
20
35
23
36
27
37
13
14
15
17
21
46
15
24
12
17
39
13
40
41
16
42
43
18
19
20
44
22
45
23
25
26
23
47
28
29
27
48
30
49
31
32
50
33
51
31
52
53
34
54
34
55
56
57
58
59
60
61
38
62
63
64
65
66
1
1
1
2
2
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
2
1
1
1
2
1
2
2
1
1
1
2
1
1
1
2
1
2
1
1
2
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
11
2
12
17
39
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
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
2
6.3301
8.9282
6.3301
3.732
3.732
9.7942
7.1962
8.0622
5.4641
7.1962
8.0622
8.0622
7.1962
6.3301
6.3301
7.1962
5.4641
6.3301
4.5981
8.0622
5.4641
4.5981
4.5981
8.9282
7.1962
8.9282
4.5981
3.732
7.1962
8.0622
3.732
2.866
2.866
2.866
3.732
9.7942
10.6603
6.6592
8.6728
8.2742
7.4082
7.8067
5.4641
6.8671
8.5991
5.4641
9.4651
6.6592
5.135
3.732
6.6592
8.0622
3.732
2.3291
2.556
2.3291
3.176
3.112
3.732
4.352
9.5822
9.1836
10.9703
11.1972
10.3503
0
-0.5
-2
1.5
-3
-5
4.5
-2
1.5
-2
0
-0.5
-1.5
-3
-1.5
-3.5
1
-3
-4.5
-3.5
2.5
-5
-4.5
-1.5
3
3
4
-0.5
-2
4
4.5
0
-1.5
-0.5
-3.5
-6
5.5
6
0.31
-0.6077
0.0826
-3.5826
-2.8923
-2.38
-4.81
1.19
-5.62
2.69
2.69
-0.19
-2.62
4.31
5.12
0.62
-1.81
-2.9631
-3.81
-4.0369
-6
-6.62
-6
6.0826
5.3923
5.4631
6.31
6.5369
3
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
11
16
16
18
19
20
21
21
22
24
24
25
26
27
28
29
30
32
33
17
18
19
20
22
23
25
26
23
28
29
27
30
31
32
33
31
34
34
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
824
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
7
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
9
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E07B38004400000000000000000000000000000000003C60C1000000000000015000001E06100000000C0EE5D826B3C683C00408A802255274008218016127100988010EEE880D2632E5BB9B86382AE6D619CAE807B5D0130E20004102000040004000820400008000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-(4-chlorophenyl)imino-3-[(3,4-dimethoxyphenyl)methyl]-N-(3-ethoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-(4-chlorophenyl)imino-3-[(3,4-dimethoxyphenyl)methyl]-N-(3-ethoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-(4-chlorophenyl)imino-3-[(3,4-dimethoxyphenyl)methyl]-N-(3-ethoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-(4-chlorophenyl)imino-3-[(3,4-dimethoxyphenyl)methyl]-N-(3-ethoxyphenyl)-4-oxidanylidene-1,3-thiazinane-6-carboxamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-(4-chlorophenyl)imino-4-keto-N-m-phenetyl-3-veratryl-1,3-thiazinane-6-carboxamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C28H28ClN3O5S/c1-4-37-22-7-5-6-21(15-22)30-27(34)25-16-26(33)32(17-18-8-13-23(35-2)24(14-18)36-3)28(38-25)31-20-11-9-19(29)10-12-20/h5-15,25H,4,16-17H2,1-3H3,(H,30,34)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
BYEXFCDWTCPXQZ-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
5.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
553.14382
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C28H28ClN3O5S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
554.05702
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CCOC1=CC=CC(=C1)NC(=O)C2CC(=O)N(C(=NC3=CC=C(C=C3)Cl)S2)CC4=CC(=C(C=C4)OC)OC
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CCOC1=CC=CC(=C1)NC(=O)C2CC(=O)N(C(=NC3=CC=C(C=C3)Cl)S2)CC4=CC(=C(C=C4)OC)OC
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
115
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
553.14382
38
1
0
1
0
0
0
0
1
6