Mrv1652306031608322D          

 29 32  0  0  0  0            999 V2000
   -3.9198   -3.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0993   -2.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7637   -2.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9432   -2.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4681   -0.0769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8007   -1.2330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0202   -0.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6077   -1.4045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  2  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 13 12  1  0  0  0  0
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 18 14  1  0  0  0  0
 19 11  1  0  0  0  0
 19 15  1  0  0  0  0
 20 13  1  0  0  0  0
 21  9  3  0  0  0  0
 22 16  1  0  0  0  0
 23 17  1  0  0  0  0
 24 20  1  0  0  0  0
 25 20  2  0  0  0  0
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 27  8  1  0  0  0  0
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 27 26  1  0  0  0  0
 28 18  2  0  0  0  0
 29 19  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044758

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCN1N=NC(=N1)C1=C(N)C2=C(C(N)=C1C#N)C(=O)C1=CC=CC=C1C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H17N7O2/c1-2-3-8-27-25-20(24-26-27)13-12(9-21)16(22)14-15(17(13)23)19(29)11-7-5-4-6-10(11)18(14)28/h4-7H,2-3,8,22-23H2,1H3

> <INCHI_KEY>
ZQWOXBXZVXFUED-UHFFFAOYSA-N

> <FORMULA>
C20H17N7O2

> <MOLECULAR_WEIGHT>
387.403

> <EXACT_MASS>
387.144372815

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
40.82425149001966

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,4-diamino-3-(2-butyl-2H-1,2,3,4-tetrazol-5-yl)-9,10-dioxo-9,10-dihydroanthracene-2-carbonitrile

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
3.704872127

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.847888859134123

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.099257922349313

> <JCHEM_PKA_STRONGEST_BASIC>
1.1856726182686188

> <JCHEM_POLAR_SURFACE_AREA>
153.57

> <JCHEM_REFRACTIVITY>
132.7252

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,4-diamino-3-(2-butyl-1,2,3,4-tetrazol-5-yl)-9,10-dioxoanthracene-2-carbonitrile

> <JCHEM_VEBER_RULE>
0

> <NAME>
1,4-diamino-2-(2-butyltetrazol-5-yl)-3-cyanoanthraquinone

> <CAS>
93686-63-6

$$$$