Mrv1652307282022142D          

 20 21  0  0  0  0            999 V2000
    2.1241    5.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991    5.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8866    4.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3509    6.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5884    5.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7634    7.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0009    6.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0616    4.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3636    5.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0654    4.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6529    2.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7328    3.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7634    5.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5884    7.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3509    5.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0009    8.0714    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0780    6.0385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4779    2.7064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3979    3.4911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0654    3.9760    0.0000 N   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
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  3  1  0  0  0  0
 13  4  2  0  0  0  0
 13  5  1  0  0  0  0
 14  6  2  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 15  9  1  0  0  0  0
 15 10  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17  9  3  0  0  0  0
 18 11  1  0  0  0  0
 18 12  2  0  0  0  0
 19 11  2  0  0  0  0
 20 10  1  0  0  0  0
 20 12  1  0  0  0  0
 20 19  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB006188

> <DATABASE_NAME>
CDB

> <SMILES>
CCCCC(CN1C=NC=N1)(C#N)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3

> <INCHI_KEY>
HZJKXKUJVSEEFU-UHFFFAOYSA-N

> <FORMULA>
C15H17ClN4

> <MOLECULAR_WEIGHT>
288.775

> <EXACT_MASS>
288.114174271

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
30.17950850120382

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-chlorophenyl)-2-[(1H-1,2,4-triazol-1-yl)methyl]hexanenitrile

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
3.658086367666667

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.2739126615409786

> <JCHEM_POLAR_SURFACE_AREA>
54.5

> <JCHEM_REFRACTIVITY>
91.67710000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
myclobutanil

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB006188

> <GENERIC_NAME>
Myclobutanil

$$$$