721
  Mrv1652305271900262D          

 17 17  0  0  0  0            999 V2000
    3.0791    0.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.3967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.3784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    3.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    3.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2869

> <DATABASE_NAME>
t3db

> <SMILES>
CCN(CC)CCOC(=O)C1=CC=C(N)C=C1

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

> <INCHI_KEY>
MFDFERRIHVXMIY-UHFFFAOYSA-N

> <FORMULA>
C13H20N2O2

> <MOLECULAR_WEIGHT>
236.3101

> <EXACT_MASS>
236.152477894

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
26.805002661131205

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(diethylamino)ethyl 4-aminobenzoate

> <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>
procaine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2869

> <NAME>
Procaine

> <CAS>
59-46-1

> <SYNONYMS>
2-Diethylaminoethyl p-aminobenzoate; 4-Aminobenzoic acid 2-diethylaminoethyl ester; beta-(Diethylamino)ethyl 4-aminobenzoate; beta-(Diethylamino)ethyl P-aminobenzoate; Novocain; Novocaine; p-Aminobenzoic acid 2-diethylaminoethyl ester; Procaina; Procaine HCl; Procainum; Vitamin H3; β-(diethylamino)ethyl 4-aminobenzoate; β-(diethylamino)ethyl p-aminobenzoate

> <TYPES>
Organic Compound; Amine; Ether; Ester; Drug; Food Toxin; Anesthetic; Anesthetic, Local; Metabolite; Synthetic Compound

$$$$