Mrv1652306031607022D          

 23 24  0  0  0  0            999 V2000
    8.1858    2.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0437    2.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1858    3.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0437    3.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9003    3.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3292    3.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9436   10.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1231   10.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4285    9.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7875    9.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0929    9.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3292    6.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9003    4.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3292    4.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6148    5.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2725    9.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9369    8.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0437    7.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3292    6.8849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1299    8.1179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3494    7.5749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6148    4.8224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7974    6.9619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 13  5  1  0  0  0  0
 14  6  1  0  0  0  0
 15 12  1  0  0  0  0
 16 10  2  0  0  0  0
 16 11  1  0  0  0  0
 17 16  1  0  0  0  0
 19 12  1  4  0  0  0
 19 18  2  0  0  0  0
 20 17  2  0  0  0  0
 20 18  1  0  0  0  0
 21 17  1  0  0  0  0
 22 13  1  0  0  0  0
 22 14  1  0  0  0  0
 22 15  1  0  0  0  0
 23 18  1  0  0  0  0
 23 21  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043553

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCN(CCCC)CCN=C1ONC(=N1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H28N4O/c1-3-5-13-22(14-6-4-2)15-12-19-18-20-17(21-23-18)16-10-8-7-9-11-16/h7-11H,3-6,12-15H2,1-2H3,(H,19,20,21)

> <INCHI_KEY>
VYWQZAARVNRSTR-UHFFFAOYSA-N

> <FORMULA>
C18H28N4O

> <MOLECULAR_WEIGHT>
316.449

> <EXACT_MASS>
316.226311538

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
38.79737518552832

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dibutyl({2-[(3-phenyl-2,5-dihydro-1,2,4-oxadiazol-5-ylidene)amino]ethyl})amine

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
2.9913145119474223

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.873986061248549

> <JCHEM_PKA_STRONGEST_BASIC>
8.790981218384761

> <JCHEM_POLAR_SURFACE_AREA>
49.22

> <JCHEM_REFRACTIVITY>
105.2213

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butalamine

> <JCHEM_VEBER_RULE>
0

> <NAME>
butalamine

> <CAS>
22131-35-7

$$$$