170361
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
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25
26
27
28
29
7
7
7
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
2
2
3
3
4
4
4
4
5
5
5
5
6
6
7
7
8
9
9
10
10
11
11
12
12
13
15
15
16
9
10
25
13
15
14
16
6
7
9
17
6
8
10
18
19
20
8
11
12
21
22
23
24
13
26
14
27
14
16
28
29
1
1
1
2
1
2
1
1
1
1
1
1
1
1
1
1
1
1
2
2
1
1
1
1
1
1
1
1
1
2
1
1
4
6
7
9
17
3
1
5
6
8
10
18
3
1
1
5
255
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
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29
9.9177
3.6275
2.5497
7.4359
7.6947
6.9581
5.7038
5.2038
9.1406
9.5594
5.197
4.1623
4.1554
3.6346
2.5425
2
8.1224
8.1617
7.2759
6.345
8.7589
9.5828
10.1709
9.581
10.5166
5.5132
3.8586
2.2346
1.38
0.0476
-2.403
-0.5364
0.4629
1.4288
2.4114
-0.5371
0.3289
-0.5818
0.9811
-1.4471
0.345
-1.4552
-0.5531
-2.4114
-1.4718
0.9642
2.1391
2.9438
2.5034
-1.0703
-1.0163
1.0835
1.6007
-0.1129
-1.9804
0.8854
-2.9495
-1.4694
8
8
8
8
3
3
8
8
8
8
8
8
8
2
2
3
3
4
5
7
7
8
11
12
13
15
13
15
14
16
17
18
8
11
12
13
14
14
16
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
254
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
3
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
1
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
00000371C07300000000000000000000000000000001800000003C5880000580000060B1F000001C00100000000D08C11E043CC0B2C81000A0033467440082802431122008D8A03874980860E2C09191942008609000C8C8071080C00E88000040001000201000008000200041000008000000
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1/h1-2,4-5,8-9,14H,3,6-7H2
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
JQSHBVHOMNKWFT-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
0.8
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
211.110947
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C13H13N3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
211.26242
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
C1C2CNCC1C3=CC4=NC=CN=C4C=C23
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
C1C2CNCC1C3=CC4=NC=CN=C4C=C23
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
37.8
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
211.110947
16
2
0
2
0
0
0
0
1
1