Mrv0541 02231218122D          

 15 15  0  0  0  0            999 V2000
    1.6500   -0.9529    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.7597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.5404    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5080    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  CHG  2   1  -1   5   1
M  END
> <DATABASE_ID>
DB05492

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC(=C(NCCCN)C=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N3O2/c1-8-3-4-9(12-6-2-5-11)10(7-8)13(14)15/h3-4,7,12H,2,5-6,11H2,1H3

> <INCHI_KEY>
FKZUPMCBVURANR-UHFFFAOYSA-N

> <FORMULA>
C10H15N3O2

> <MOLECULAR_WEIGHT>
209.245

> <EXACT_MASS>
209.116426739

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9984849684542091

> <JCHEM_AVERAGE_POLARIZABILITY>
22.5188867955152

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N1-(4-methyl-2-nitrophenyl)propane-1,3-diamine

> <ALOGPS_LOGP>
1.80

> <JCHEM_LOGP>
1.8124054523333335

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.247064172760947

> <JCHEM_PKA_STRONGEST_BASIC>
9.817559522868132

> <JCHEM_POLAR_SURFACE_AREA>
81.19

> <JCHEM_REFRACTIVITY>
60.428700000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05492

> <SECONDARY_ACCESSION_NUMBERS>
DB08290

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Epicept NP-1

$$$$