NP2
  Mrv0541 02241213592D          

 14 14  0  0  0  0            999 V2000
   -2.3896   -0.5702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6750   -0.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9606   -0.5702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2460   -0.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4685   -0.5702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1831   -0.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1831    0.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8975   -0.5702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8975   -1.3953    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.6121   -1.8078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1831   -1.8078    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.8975    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6121   -0.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6121    0.6673    0.0000 C   0  0  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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
M  CHG  2   9   1  11  -1
M  END
> <DATABASE_ID>
DB08291

> <DATABASE_NAME>
drugbank

> <SMILES>
NCCCNC1=CC=CC=C1[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N3O2/c10-6-3-7-11-8-4-1-2-5-9(8)12(13)14/h1-2,4-5,11H,3,6-7,10H2

> <INCHI_KEY>
GVGDDEYVTBKACE-UHFFFAOYSA-N

> <FORMULA>
C9H13N3O2

> <MOLECULAR_WEIGHT>
195.2184

> <EXACT_MASS>
195.100776675

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9984816594661066

> <JCHEM_AVERAGE_POLARIZABILITY>
20.22342060199297

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.43

> <JCHEM_LOGP>
1.298984063

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.612954186079097

> <JCHEM_PKA_STRONGEST_BASIC>
9.817559518223566

> <JCHEM_POLAR_SURFACE_AREA>
81.19

> <JCHEM_REFRACTIVITY>
55.38750000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08291

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(3-AMINOPROPYL)-2-NITROBENZENAMINE

$$$$