67922608
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
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
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
10
10
10
11
11
12
12
12
13
13
14
14
15
16
17
17
18
18
19
19
20
20
21
21
22
23
23
24
26
26
26
27
27
28
28
15
16
25
6
7
8
9
13
14
25
26
50
9
29
30
10
33
34
11
31
32
12
35
11
36
39
37
38
40
41
42
15
17
16
18
19
21
20
43
23
44
22
45
22
25
24
46
47
24
48
49
27
51
52
28
53
54
55
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
2
1
1
1
1
1
1
2
1
1
1
1
1
2
1
1
1
9
4
6
12
35
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
45
46
47
48
49
50
51
52
53
54
55
4.666
8.1923
3.8
4.666
9.0641
3.8
4.609
2.991
4.666
4.3
3.3
5.5321
5.5321
3.8
5.5321
3.8
6.426
2.9061
6.426
7.3321
2.9061
7.3321
2
2
8.1962
9.9282
10.7961
11.6602
3.1894
3.588
2.4246
2.681
4.919
5.1754
5.203
4.9065
3.3648
2.6936
4.2352
5.8421
6.069
5.2221
6.4188
2.9132
6.4188
2.9132
7.8678
1.4643
1.4643
9.0665
10.3249
9.5278
10.7985
12.1984
11.6578
-3.0021
0.0221
1.4979
-1.0021
-1.4746
0.4979
2.0857
2.0857
-0.0021
3.0368
3.0368
0.4979
-1.5021
-1.5021
-2.5021
-2.5021
-0.9674
-0.9674
-3.0368
-1.4813
-3.0368
-2.5229
-1.4813
-2.5229
-0.9779
-0.9713
-1.4679
-0.9646
0.6056
-0.0847
2.3379
1.5488
1.5488
2.3379
-0.3121
3.1657
3.6534
3.1657
3.6534
-0.039
0.8079
1.0348
-0.3475
-0.3475
-3.6567
-3.6567
-2.835
-1.1692
-2.835
-2.0946
-0.4948
-0.4979
-2.0879
-1.2725
-0.3446
5
8
8
8
8
8
8
8
8
8
8
8
8
9
13
13
14
14
15
16
17
18
19
20
21
23
12
15
17
16
18
19
21
20
23
22
22
24
24
0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
550
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
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07B20004000000000000000000000000001600000003C6080000000000000B14000001E04100000000C28C1D80432C183C00008880225525000820000250A1008889D0864C8086072E09591942108609600E8C9871C88008E10000040000001002000008000000200000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-allyl-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-prop-2-enyl-10-[(2R)-1-(1-pyrrolidinyl)propan-2-yl]-2-phenothiazinecarboxamide
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-prop-2-enyl-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-prop-2-enyl-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-allyl-10-[(1R)-1-methyl-2-pyrrolidino-ethyl]phenothiazine-2-carboxamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C23H27N3OS/c1-3-12-24-23(27)18-10-11-22-20(15-18)26(17(2)16-25-13-6-7-14-25)19-8-4-5-9-21(19)28-22/h3-5,8-11,15,17H,1,6-7,12-14,16H2,2H3,(H,24,27)/t17-/m1/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
CLNXFIGMTMFSSL-QGZVFWFLSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
4.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
393.187483
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C23H27N3OS
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
393.54498
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(CN1CCCC1)N2C3=CC=CC=C3SC4=C2C=C(C=C4)C(=O)NCC=C
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
C[C@H](CN1CCCC1)N2C3=CC=CC=C3SC4=C2C=C(C=C4)C(=O)NCC=C
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
393.187483
28
1
1
0
0
0
0
0
1
2