11728600
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
8
8
8
8
8
8
8
7
7
7
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
6
7
8
8
8
9
9
10
10
10
11
11
11
12
12
13
14
14
15
15
15
16
16
17
18
18
19
20
20
21
21
21
22
22
23
26
26
26
27
27
27
9
13
13
21
18
25
19
26
24
27
24
25
11
12
30
14
17
25
44
45
12
13
28
14
29
15
31
32
16
18
33
17
19
20
34
35
22
23
36
37
38
39
23
40
24
41
42
43
46
47
48
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
2
1
1
1
1
2
2
1
1
1
1
1
1
1
1
1
1
1
1
1
11
8
12
13
28
1
1
12
8
14
11
29
2
1
13
1
2
11
15
1
1
15
13
18
16
33
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
47
48
4.5373
4.7563
7.6631
8.8707
10.4262
9.0759
6.8768
2.6707
5.2739
8.6065
3.4799
2.5664
5.0151
2.6709
6.7198
7.4969
7.1386
6.7721
8.5231
7.7815
5.4634
9.1849
8.8116
9.4379
7.7155
9.8565
11.0525
4.0463
2
2.4185
2.5687
2.0512
7.2862
6.1568
6.5909
7.5527
5.025
5.9018
5.9018
9.7968
9.7524
10.4677
9.9605
8.6389
9.1265
11.5358
11.4408
10.5692
2.7858
-0.1287
-1.66
-0.6945
2.647
3.7318
-3.2033
-0.9941
1.8032
-3.1126
-0.4059
0.0008
0.8373
0.9954
-0.2074
0.4219
1.3555
-1.206
0.2431
2.175
-0.8358
1.0476
2.02
2.7996
-2.6586
-0.8624
3.4265
-0.6581
0.253
-1.5605
1.6069
0.9765
-0.4596
-1.1304
-1.7989
2.7512
-1.2742
-1.2742
-0.3974
0.9482
-1.4736
-0.9664
-0.2512
-3.7318
-2.775
3.0382
3.9098
3.8148
5
5
5
6
8
8
8
8
8
8
11
12
13
15
16
16
17
19
20
22
8
8
2
18
17
19
20
22
23
23
0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
619
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
9
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
2
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
7
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E07B38000000000000000000000016000000000000003C5880000580160000B10000001E00140000000D2CE1980632CE82D00400880224D258008208002522002088810E6CC91E6632C4F59B9D312867D019D8E987FED8F38EC0000142000A00008000028400140000000000000000
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C17H21N3O7/c1-23-12-5-8(15(21)24-2)4-11-13(12)9(7-26-16(18)22)17(25-3)14-10(19-14)6-20(11)27-17/h4-5,9-10,14,19H,6-7H2,1-3H3,(H2,18,22)/t9-,10-,14-,17+/m0/s1
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
BZGCXOINBLNVLE-VVALLAICSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
0.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
379.13795
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C17H21N3O7
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
379.36454
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
COC1=CC(=CC2=C1C(C3(C4C(N4)CN2O3)OC)COC(=O)N)C(=O)OC
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
COC1=CC(=CC2=C1[C@@H]([C@@]3([C@@H]4[C@@H](N4)CN2O3)OC)COC(=O)N)C(=O)OC
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
132
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
379.13795
27
4
4
0
0
0
0
0
1
6