22692817
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
17
8
7
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
2
2
3
3
3
4
4
4
5
5
6
6
7
7
7
8
8
8
9
9
10
10
11
11
12
13
13
14
15
15
16
17
17
18
18
19
19
20
22
22
23
23
24
25
25
25
21
14
25
7
8
11
9
10
12
12
21
16
21
9
26
27
10
28
29
32
33
30
31
14
15
13
16
17
18
19
34
22
23
35
20
36
20
37
38
24
39
24
40
41
42
43
44
1
1
1
1
1
1
1
1
1
2
1
1
2
1
1
1
1
1
1
1
1
1
1
1
2
1
1
2
2
1
1
2
1
1
1
1
2
1
1
1
1
2
1
1
1
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
2.866
2.866
4.5981
4.5981
3.732
4.5981
5.4641
3.732
5.4641
3.732
4.5981
4.5981
5.4641
3.732
5.4641
5.4641
6.358
3.732
5.4641
4.5981
3.732
6.358
7.2641
7.2641
2
5.6762
6.0747
3.1215
3.52
3.52
3.1215
6.0747
5.6762
6.001
6.3509
3.1951
6.001
4.5981
6.3509
7.7998
7.7998
1.69
1.4631
2.31
3.9827
-2.0173
-1.0173
0.9827
2.4827
3.9827
-0.5173
-0.5173
0.4827
0.4827
-2.0173
1.9827
2.4827
-2.5173
-2.5173
3.4827
1.948
-3.5173
-3.5173
-4.0173
3.4827
4.0173
2.4618
3.5035
-2.5173
-1.0999
-0.4097
-0.4097
-1.0999
1.0653
0.375
0.375
1.0653
-2.2073
1.328
-3.8273
-3.8273
-4.6373
4.6373
2.1498
3.8156
-1.9804
-2.8273
-3.0543
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
5
5
6
6
11
11
12
13
13
14
15
16
17
18
19
22
23
12
21
16
21
14
15
13
16
17
18
19
22
23
20
20
24
24
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
432
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
5
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
0
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
3
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07BA0000400000000000000000000000000000000003C7881000000000000B1F400001E02000000000C0CC19E0633F6F7081400A003266264008288292122A00998203F6C988E6EA2C4F9DB9534286CC013D8E82790C0000E00000000000210000000000000042000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-chloro-4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazoline
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-chloro-4-[4-(2-methoxyphenyl)-1-piperazinyl]quinazoline
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-chloro-4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazoline
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-chloranyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazoline
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-chloro-4-[4-(2-methoxyphenyl)piperazino]quinazoline
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C19H19ClN4O/c1-25-17-9-5-4-8-16(17)23-10-12-24(13-11-23)18-14-6-2-3-7-15(14)21-19(20)22-18/h2-9H,10-13H2,1H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
TZBYOGJTIULPPS-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
4.5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
354.124739
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C19H19ClN4O
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
354.83336
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
COC1=CC=CC=C1N2CCN(CC2)C3=NC(=NC4=CC=CC=C43)Cl
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
COC1=CC=CC=C1N2CCN(CC2)C3=NC(=NC4=CC=CC=C43)Cl
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
41.5
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
354.124739
25
0
0
0
0
0
0
0
1
1