14W
  Mrv0541 02231215552D          

 13 13  0  0  0  0            999 V2000
    2.7052    1.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7052    0.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9907   -0.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763    0.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763    1.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9907    1.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9907    2.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763    2.8224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763    3.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5618    4.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9907    4.0599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4197   -0.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1342    0.3474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  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  1  0  0  0  0
  9 11  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02044

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=N)NCC1=CC=CC(CN)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N3/c1-8(12)13-7-10-4-2-3-9(5-10)6-11/h2-5H,6-7,11H2,1H3,(H2,12,13)

> <INCHI_KEY>
InChIKey=RODUKNYOEVZQPR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
20.485514118589133

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
177.126597495

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H15N3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{[3-(aminomethyl)phenyl]methyl}ethanimidamide

> <ALOGPS_LOGP>
0.35

> <JCHEM_LOGP>
0.16739080433333353

> <ALOGPS_LOGS>
-2.39

> <JCHEM_MASS>
177.2462

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
12.163334386173622

> <JCHEM_POLAR_SURFACE_AREA>
61.900000000000006

> <JCHEM_REFRACTIVITY>
64.92060000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{[3-(aminomethyl)phenyl]methyl}ethanimidamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02044

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(3-(Aminomethyl)Benzyl)Acetamidine

$$$$