67927913
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
16
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
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
1
1
1
1
1
1
1
1
2
3
3
3
4
4
4
5
5
5
6
6
6
7
7
7
8
8
8
9
9
9
10
10
11
11
12
12
12
13
13
14
14
15
16
17
17
18
18
19
19
19
19
20
20
21
21
22
22
22
23
23
24
24
25
27
27
28
28
28
29
29
29
30
31
31
31
15
16
26
6
7
8
11
13
14
23
26
59
9
34
35
10
32
33
11
36
37
10
40
41
38
39
12
42
43
44
45
15
17
16
18
21
24
20
46
27
48
22
23
29
47
25
26
25
49
28
50
51
52
53
30
54
55
30
56
31
57
58
60
61
62
63
64
65
66
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
1
1
1
1
2
1
1
2
1
2
2
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
11
4
8
12
42
1
1
19
22
23
29
47
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
4.666
8.1923
3.8
4.666
9.0641
4.609
2.991
3.8
4.3
3.3
4.666
5.5321
5.5321
3.8
5.5321
3.8
6.426
2.9061
10.7961
7.3321
6.426
11.6602
9.9282
2.9061
7.3321
8.1962
2
12.5282
10.8
2
13.3923
2.4246
2.681
4.919
5.1754
3.1894
3.588
3.3648
2.6936
4.9065
4.2352
5.203
5.8421
6.069
5.2221
6.4188
10.2604
2.9132
6.4188
12.0569
11.2599
10.3249
9.5278
2.9132
7.8678
1.4643
12.1315
12.9285
9.0665
10.18
10.8024
11.42
1.4643
13.7043
13.928
13.0802
-3.0021
0.0221
1.4979
-1.0021
-1.4746
2.0857
2.0857
0.4979
3.0368
3.0368
-0.0021
0.4979
-1.5021
-1.5021
-2.5021
-2.5021
-0.9674
-0.9674
-1.4679
-1.4813
-3.0368
-0.9646
-0.9713
-3.0368
-2.5229
-0.9779
-1.4813
-1.4612
-2.4679
-2.5229
-0.9579
2.3379
1.5488
1.5488
2.3379
0.6056
-0.0847
3.6534
3.1657
3.1657
3.6534
-0.3121
-0.039
0.8079
1.0348
-0.3475
-1.78
-0.3475
-3.6567
-0.4881
-0.4912
-0.4948
-0.4979
-3.6567
-2.835
-1.1692
-1.9377
-1.9346
-2.0946
-2.4703
-3.0879
-2.4655
-2.835
-1.4936
-0.6458
-0.4222
5
8
8
8
8
8
8
8
8
3
8
8
8
8
11
13
13
14
14
15
16
17
18
19
20
21
24
27
12
15
17
16
18
21
24
20
27
29
25
25
30
30
0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
581
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
4
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
1
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
8
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07B20004000000000000000000000000001600000003C6080000000000000B14000001E04100000000D28C1D80432C183C00008880225525000820000250A1008889D0864C8086072E09591942108609600E8C9871C88008E10000040000001002000008000000200000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-(2-methylpentyl)-10-[(1R)-1-methyl-2-pyrrolidin-1-yl-ethyl]phenothiazine-2-carboxamide
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-(2-methylpentyl)-10-[(2R)-1-(1-pyrrolidinyl)propan-2-yl]-2-phenothiazinecarboxamide
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-(2-methylpentyl)-10-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine-2-carboxamide
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-(2-methylpentyl)-10-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine-2-carboxamide
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-(2-methylpentyl)-10-[(1R)-1-methyl-2-pyrrolidino-ethyl]phenothiazine-2-carboxamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C26H35N3OS/c1-4-9-19(2)17-27-26(30)21-12-13-25-23(16-21)29(20(3)18-28-14-7-8-15-28)22-10-5-6-11-24(22)31-25/h5-6,10-13,16,19-20H,4,7-9,14-15,17-18H2,1-3H3,(H,27,30)/t19?,20-/m1/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
RWPMGXFZCIWOTA-GFOWMXPYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
6.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
437.250084
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C26H35N3OS
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
437.6406
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CCCC(C)CNC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2C(C)CN4CCCC4
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CCCC(C)CNC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2[C@H](C)CN4CCCC4
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
60.9
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
437.250084
31
2
1
1
0
0
0
0
1
2