69366819
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8
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1
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14
23
9
10
13
8
9
26
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18
11
18
8
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12
24
25
15
14
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27
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1
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5
255
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2.8718
2.856
6.374
4.6419
7.2334
6.4011
5.508
4.6419
5.508
6.374
5.524
3.7319
7.24
3.7239
4.626
7.24
8.106
7.2469
8.106
8.9721
8.9721
2
2.8521
5.9065
5.1094
4.105
4.6284
6.7031
8.106
7.7898
8.106
9.509
9.509
1.6962
1.4595
2.3038
2.2321
2.8497
3.4721
0.0257
-2.0226
1.0226
1.0226
-0.4722
-1.9817
-0.4775
0.0225
1.5226
0.0225
-1.519
-0.4843
1.5226
-1.5259
-2.0467
2.5226
1.0226
-1.4638
3.0226
1.5226
2.5226
-0.4643
-3.0226
1.9975
1.9975
1.3325
-2.6667
2.8326
0.4025
-1.7632
3.6426
1.2126
2.8326
0.0762
-0.768
-1.0048
-3.0202
-3.6425
-3.0249
8
8
8
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15
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21
0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
404
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
6
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
1
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
3
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07BB0000000000000000000000000000000000000003C7881000000000000B1F400001E00100000000C0C819E0637F6F7C81400A003266364008288293122A009D8A03FEC988F2E62C4F9DB85342A6EC01BDAE827B0D0130E2040010204025000408002040804A000000000000000
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C17H16N4O2/c1-22-13-8-12-14-15(16(13)23-2)20-10-21(17(14)19-9-18-12)11-6-4-3-5-7-11/h3-9,20H,10H2,1-2H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
ZSHMIWOWXQWUMV-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
3.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
308.127326
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C17H16N4O2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
308.33454
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
COC1=C(C2=C3C(=C1)N=CN=C3N(CN2)C4=CC=CC=C4)OC
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
COC1=C(C2=C3C(=C1)N=CN=C3N(CN2)C4=CC=CC=C4)OC
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
59.5
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
308.127326
23
0
0
0
0
0
0
0
1
4