1433
  -OEChem-11191910523D

 28 28  0     0  0  0  0  0  0999 V2000
   -2.1261   -0.2454   -0.4160 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4931   -2.1971   -0.5738 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3161   -0.9788   -1.0914 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0579    0.5886    0.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3292   -0.2028    0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9893   -0.4067    0.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3861    0.3688    0.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3374   -1.2652    0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4443    1.7844   -0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7265    0.9947   -0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7840    1.9884   -0.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3909   -0.4358   -0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9425    0.0069    1.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6772   -1.3411    1.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4043   -0.2615    1.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7965    1.3493    0.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3089   -0.8136    0.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0449   -1.8287    1.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2815    2.5642   -0.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7670    1.1654   -0.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0932    2.9203   -1.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1862   -2.9026   -0.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8728   -1.7010   -1.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4675   -0.5234    1.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8625    1.0898    1.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0110   -0.2305    1.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2949   -1.0778   -0.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0404   -1.2993   -2.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  2  0  0  0  0
  2  8  1  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3 12  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  2  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02044

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RODUKNYOEVZQPR-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CC(=N)NCC1=CC(CN)=CC=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>
RODUKNYOEVZQPR-UHFFFAOYSA-N

> <FORMULA>
C10H15N3

> <MOLECULAR_WEIGHT>
177.2462

> <EXACT_MASS>
177.126597495

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
20.48551411858911

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <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_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
12.162994127598116

> <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

$$$$