3179723
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
67
68
8
8
8
8
8
8
7
7
7
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
2
3
3
4
4
5
5
6
6
7
7
7
8
8
8
9
9
9
10
11
12
13
13
13
14
14
14
15
15
15
16
16
16
17
17
18
19
19
20
20
20
21
22
22
23
23
24
24
25
25
26
27
28
29
29
30
31
31
32
32
33
33
34
35
36
37
37
37
38
38
38
18
21
26
29
27
29
34
37
35
38
13
18
48
19
20
21
10
11
23
30
12
30
14
15
39
17
42
43
16
40
41
17
46
47
44
45
19
49
50
22
51
52
23
24
25
53
54
26
55
28
56
27
28
57
58
59
31
32
33
34
60
36
61
35
36
62
63
64
65
66
67
68
2
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
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
1
1
1
2
1
2
1
1
1
1
1
2
1
1
1
2
1
2
1
1
1
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
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
7.339
8.205
13.4814
13.4814
2.5878
3.7634
8.205
9.071
6.473
6.3684
5.5594
4.8903
7.339
6.4255
7.2345
6.2563
5.7563
8.205
9.071
9.9371
8.205
10.8031
7.339
11.6691
10.8031
12.5352
12.5352
11.6691
14.065
5.3903
4.9836
3.989
5.5714
3.5823
4.1701
5.1646
2
4.3511
7.3066
7.2993
7.8545
6.7355
5.9239
5.3415
5.2547
5.6899
6.4479
8.742
9.2831
9.6816
10.3356
9.5386
6.9405
7.7375
11.6691
10.2662
11.6691
14.5259
14.5259
3.6246
6.188
5.529
1.4984
1.6356
2.5016
4.8527
4.7156
3.8496
-1.9816
0.5184
-0.6769
-2.2863
2.757
4.375
-3.4816
-0.9816
-0.4816
0.5129
-0.8883
-0.1452
-3.9816
-3.5749
-4.9761
-5.184
-4.318
-2.4816
-1.9816
-0.4816
-0.4816
-0.9816
-0.9816
-0.4816
-1.9816
-0.9816
-1.9816
-2.4816
-1.4816
0.7208
1.6344
1.7389
2.4434
2.6524
3.4615
3.3569
1.948
5.184
-3.3624
-5.5927
-4.9761
-3.0379
-3.2104
-3.8573
-4.6824
-5.4362
-5.7737
-3.7916
-2.5642
-1.8739
-0.0067
-0.0067
-1.4566
-1.4566
0.1384
-2.2916
-3.1016
-1.8963
-1.0669
1.2373
2.3786
3.8585
2.3124
1.4464
1.5835
4.8196
5.6856
5.5485
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
9
9
10
11
12
22
22
24
25
26
27
31
31
32
33
34
35
10
11
30
12
30
24
25
26
28
27
28
32
33
34
36
35
36
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
800
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
9
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
1
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
10
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07BB8000000000000000000000000000001E244000030600000000000004801D000001E00180000000C2CC19B07331E87C00400AA022372300092080220A0001C88A0AE8C981D66A284B13BB4302A64DE118EA807B0D0120E20000100000040004000020000008000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclopentylamino)-2-oxo-ethyl]-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclopentylamino)-2-oxoethyl]-2-[5-(3,4-dimethoxyphenyl)-2-tetrazolyl]acetamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclopentylamino)-2-oxoethyl]-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclopentylamino)-2-oxidanylidene-ethyl]-2-[5-(3,4-dimethoxyphenyl)-1,2,3,4-tetrazol-2-yl]ethanamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-[2-(cyclopentylamino)-2-keto-ethyl]-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-piperonyl-acetamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C26H30N6O6/c1-35-20-10-8-18(12-22(20)36-2)26-28-30-32(29-26)15-25(34)31(14-24(33)27-19-5-3-4-6-19)13-17-7-9-21-23(11-17)38-16-37-21/h7-12,19H,3-6,13-16H2,1-2H3,(H,27,33)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
QAFNNXKJUGGRHK-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
3.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
522.222683
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C26H30N6O6
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
522.553
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
COC1=C(C=C(C=C1)C2=NN(N=N2)CC(=O)N(CC3=CC4=C(C=C3)OCO4)CC(=O)NC5CCCC5)OC
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
COC1=C(C=C(C=C1)C2=NN(N=N2)CC(=O)N(CC3=CC4=C(C=C3)OCO4)CC(=O)NC5CCCC5)OC
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
130
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
522.222683
38
0
0
0
0
0
0
0
1
2