5452
1
2
3
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5
6
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41
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51
16
16
7
7
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
2
2
3
3
3
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4
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5
5
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18
18
19
19
20
20
21
22
22
23
24
25
25
25
15
16
21
25
5
9
12
11
13
14
6
7
26
8
27
28
11
29
30
10
31
32
10
33
34
35
36
37
38
39
40
41
15
17
16
18
19
20
21
42
22
43
23
44
24
45
23
24
46
47
48
49
50
51
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
1
1
2
1
2
2
1
1
1
2
1
1
1
1
2
1
1
1
1
1
1
5
3
6
7
26
3
1
1
5
255
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
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20
21
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51
4.666
8.1962
2.934
4.666
3.8
4.666
3.8
4.666
2.934
3.8
4.666
2.068
5.5321
3.8
5.5321
3.8
6.426
2.9061
6.426
2.9061
7.3321
2
7.3321
2
9.0641
3.2631
4.8781
5.2766
3.1894
3.588
5.2766
4.8781
2.7219
2.3234
4.1985
3.4015
5.2766
4.8781
1.758
1.531
2.378
6.4188
2.9132
6.4188
2.9132
1.4643
7.8678
1.4643
8.7562
9.6022
9.372
-3.2327
-1.2085
1.7673
-1.2327
1.2673
1.7673
0.2673
2.7673
2.7673
3.2673
-0.2327
1.2673
-1.7327
-1.7327
-2.7327
-2.7327
-1.198
-1.198
-3.2673
-3.2673
-1.7118
-1.7118
-2.7535
-2.7535
-1.7052
0.9573
1.1847
1.875
0.375
-0.3153
2.6597
3.3499
3.3499
2.6597
3.7423
3.7423
-0.3403
0.3499
1.8043
0.9573
0.7304
-0.578
-0.578
-3.8873
-3.8873
-1.3998
-3.0656
-3.0656
-2.2433
-2.0131
-1.167
3
8
8
8
8
8
8
8
8
8
8
8
8
5
13
13
14
14
15
16
17
18
19
20
21
22
7
15
17
16
18
19
20
21
22
23
24
23
24
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
432
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
0
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E07B00006000000000000000000000000000000000003C7881000000000000B14000001C04000000000828C15004B2C183000008800024424000820000210A1008881C086488082062E0D19184200C608000E8C8071080000000080000200001000010000040000200000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
10-[2-(1-methyl-2-piperidyl)ethyl]-2-methylsulfanyl-phenothiazine
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
10-[2-(1-methyl-2-piperidinyl)ethyl]-2-(methylthio)phenothiazine
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfanylphenothiazine
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfanyl-phenothiazine
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
10-[2-(1-methyl-2-piperidyl)ethyl]-2-(methylthio)phenothiazine
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
KLBQZWRITKRQQV-UHFFFAOYSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2012.02.08
5.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
370.153741
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C21H26N2S2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
370.57454
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CN1CCCCC1CCN2C3=CC=CC=C3SC4=C2C=C(C=C4)SC
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CN1CCCCC1CCN2C3=CC=CC=C3SC4=C2C=C(C=C4)SC
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
57.1
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
370.153741
25
1
0
1
0
0
0
0
1
1