67910808
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
8
8
8
8
7
7
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
2
2
3
3
4
4
5
5
5
6
6
6
7
7
7
8
8
8
9
9
10
10
11
12
12
13
14
14
15
15
16
16
17
17
18
19
21
22
22
22
23
23
23
24
24
24
11
18
22
19
23
20
24
7
8
11
9
10
13
10
27
28
9
25
26
29
30
31
32
12
14
33
21
15
34
16
17
19
35
18
36
20
20
37
38
39
40
41
42
43
44
45
46
2
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
3
1
1
2
1
1
1
2
1
1
2
1
1
1
1
1
1
1
1
1
1
12
11
33
14
34
15
2
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
4.5981
2.866
6.3301
4.5981
6.3301
8.0622
7.1962
6.3301
7.1962
8.0622
5.4641
5.4641
8.9282
4.5981
4.5981
5.4641
3.732
3.732
5.4641
4.5981
9.7942
2
7.1962
3.732
6.1181
5.7196
6.7976
7.5947
7.5947
6.7976
8.2742
8.6728
6.001
4.0611
6.001
3.1951
10.3312
2.31
1.4631
1.69
7.5062
7.7331
6.8862
3.422
3.1951
4.042
2.095
-2.905
-2.905
-3.905
2.095
3.095
1.595
3.095
3.595
2.095
1.595
0.595
3.595
0.095
-0.905
-1.405
-1.405
-2.405
-2.405
-2.905
4.095
-2.405
-2.405
-4.405
3.6776
2.9873
1.12
1.12
4.07
4.07
1.5124
2.2027
0.285
0.405
-1.095
-1.095
4.405
-1.8681
-2.095
-2.9419
-2.9419
-2.095
-1.8681
-3.8681
-4.715
-4.9419
8
8
8
8
8
8
15
15
16
17
18
19
16
17
19
18
20
20
0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
477
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
5
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
0
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
00000371E07B38000000000000000000000000000000000000003C4000000000000000010000001E00000000000C04C19806320683000400C80A215210008208002020000888000E88C80D672284311A90302225C6158AA98780E01C0E20000108000040004000021000008000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
(E)-1-(4-ethynylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
(E)-1-(4-ethynyl-1-piperazinyl)-3-(3,4,5-trimethoxyphenyl)-2-propen-1-one
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
(E)-1-(4-ethynylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
(E)-1-(4-ethynylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
(E)-1-(4-ethynylpiperazino)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C18H22N2O4/c1-5-19-8-10-20(11-9-19)17(21)7-6-14-12-15(22-2)18(24-4)16(13-14)23-3/h1,6-7,12-13H,8-11H2,2-4H3/b7-6+
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
QQOMHNINYUEBPE-VOTSOKGWSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
2.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
330.157957
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C18H22N2O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
330.37828
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCN(CC2)C#C
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)N2CCN(CC2)C#C
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
51.2
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
330.157957
24
0
0
0
1
1
0
0
1
1