Mrv1652302241718312D          

 21 20  0  0  0  0            999 V2000
   -3.1521   -0.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4376   -1.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7231   -0.8007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7231    0.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0087    0.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0087   -1.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2942   -0.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4203   -1.2132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1347   -0.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8492   -1.2132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1347    0.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4203    0.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4203    1.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1347    1.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8492    1.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8492    0.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1347    2.4993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9135   -0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.3260    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3260   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0885   -0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  CHG  2  18   1  21  -1
M  END
> <DATABASE_ID>
DBSALT002216

> <DATABASE_NAME>
drugbank

> <SMILES>
O[N+]([O-])=O.CCN(CC)CCOC(=O)C1=CC=C(N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H20N2O2.HNO3/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11;2-1(3)4/h5-8H,3-4,9-10,14H2,1-2H3;(H,2,3,4)

> <INCHI_KEY>
XUXYDJABBYUMRY-UHFFFAOYSA-N

> <FORMULA>
C13H21N3O5

> <MOLECULAR_WEIGHT>
299.327

> <EXACT_MASS>
299.148120788

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
27.318694704953504

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(diethylamino)ethyl 4-aminobenzoate; nitric acid

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
1.880057257666666

> <ALOGPS_LOGS>
-1.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.961552083859328

> <JCHEM_POLAR_SURFACE_AREA>
55.56

> <JCHEM_REFRACTIVITY>
70.30000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nitric acid; procaine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002216

> <NAME>
Procaine nitrate

> <DRUG_DRUGBANK_ID>
DB00721

> <DRUG_NAME>
Procaine

> <CAS_NUMBER>
6192-92-3

> <UNII>
T824SI1PU1

$$$$