14381430
1
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41
8
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1
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1
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41
1
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3
1
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1
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1
1
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1
1
1
1
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1
1
1
1
1
1
1
1
1
1
1
1
5
6
7
9
11
3
1
6
5
8
10
12
3
1
7
5
8
13
17
3
1
8
6
7
14
18
3
1
9
5
15
21
27
3
1
10
6
16
21
28
3
1
11
5
19
22
29
3
1
12
6
20
22
30
3
1
13
7
15
23
31
3
1
14
8
16
23
32
3
1
15
9
13
16
33
3
1
16
10
14
15
34
3
1
17
7
19
24
35
3
1
18
8
20
24
36
3
1
19
11
17
20
37
3
1
20
12
18
19
38
3
1
1
5
255
1
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3
4
5
6
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41
2
7.9244
3.7033
7.4588
4.5695
3.8624
5.2766
4.5695
5.0231
2.9778
5.0461
2.4424
6.1612
4.1159
6.0048
3.1342
6.6965
4.0929
6.5352
2.6038
2.8648
2.2086
6.2741
6.9304
2.9748
6.8665
4.9309
2.3636
4.9189
1.8316
6.7754
4.2081
6.4432
2.6958
7.3074
4.2201
6.9736
2.1654
2.2448
1.6042
6.8513
-1.4297
0.4099
-2.1646
2.1646
-0.6854
0.0217
0.0217
0.7288
-1.57
0.4753
-2.1054
0.4983
-0.4319
1.6134
-1.4136
1.457
-0.4549
2.1488
-1.944
1.9874
-0.5098
-0.4762
0.5533
0.5196
-1.4797
1.359
-2.1831
0.5594
-2.7122
0.6043
-0.516
2.2265
-1.852
1.8954
-0.5609
2.7556
-2.3824
2.4258
-0.5094
-0.3376
0.3267
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
9
5
5
6
21
21
22
22
23
23
9
10
24
24
11
12
0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
1080
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
4
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
0
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
0
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371C07A3000000000000000000000000000600183060C18000000000489183000000000001E00000000000F14A1800200080000040018048090080000000000000000000100000000801200000002000004000000000988CCF0CF8000000000000000800004000020000180000C000000
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C22H15NO3/c23-1-2-8-3-4-9(2)20-13-6-5-12(16(13)24)19(8,20)21-10(3)7-11(4)22(20,21)15(6)17(14(5)21)26-18(7)25/h2-15,17H
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
ZJZOIPLGOXWPQB-UHFFFAOYSA-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
341.105193
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C22H15NO3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
341.3594
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
C(#N)C1C2C3C4C1C56C27C8C9C(C5C8=O)C1C62C4C4C3C27C9C1OC4=O
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
C(#N)C1C2C3C4C1C56C27C8C9C(C5C8=O)C1C62C4C4C3C27C9C1OC4=O
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
67.2
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
341.105193
26
16
0
16
0
0
0
0
1
1