Mrv1572001271616282D          

 22 22  0  0  0  0            999 V2000
   -1.3502    1.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2700    5.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2700    1.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401    4.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8903    3.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608    5.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5106    6.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1308    6.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7806    7.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401    2.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2700    3.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6203    3.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0507    5.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5908    7.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7806    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608    8.0682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8101    2.9232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3207    4.3264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9705    4.7941    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
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  2  0  0  0  0
 16  9  1  0  0  0  0
 17 10  2  0  0  0  0
 17 11  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 12  1  0  0  0  0
 20 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21 18  2  0  0  0  0
 22 15  1  0  0  0  0
 22 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM018234

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCN(CCCC)CCCOC(=O)C1=CC=C(N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H30N2O2/c1-3-5-12-20(13-6-4-2)14-7-15-22-18(21)16-8-10-17(19)11-9-16/h8-11H,3-7,12-15,19H2,1-2H3

> <INCHI_KEY>
HQFWVSGBVLEQGA-UHFFFAOYSA-N

> <FORMULA>
C18H30N2O2

> <MOLECULAR_WEIGHT>
306.45

> <EXACT_MASS>
306.230728214

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
37.85292690692637

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(dibutylamino)propyl 4-aminobenzoate

> <ALOGPS_LOGP>
4.46

> <JCHEM_LOGP>
3.8741991166666665

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.550242755300383

> <JCHEM_POLAR_SURFACE_AREA>
55.56

> <JCHEM_REFRACTIVITY>
93.41539999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butacaine

> <JCHEM_VEBER_RULE>
0

> <NAME>
Butacaine

> <CAS>
149-16-6

$$$$