3581192
  -OEChem-10051721173D

 27 27  0     0  0  0  0  0  0999 V2000
   -2.6712   -2.4694    0.0013 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.4817   -2.3107   -0.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7104   -0.1267   -0.0023 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6050   -0.3676   -0.0044 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6202   -1.7868    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.9253    0.6530   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1559   -0.2514    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5596    0.4278   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4643    0.5415    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7231   -0.3673   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140    1.8277   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9905    0.2153    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9813    2.4105    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1195    1.6042    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9634    1.2893   -0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9588    1.2991    0.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1242   -0.9142   -0.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1191   -0.9025    0.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8086   -1.1328   -0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5178    1.1857    0.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5124    1.1838   -0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1410    2.4985   -0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9019   -0.3770    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0825    3.4919    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1060    2.0585    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5846   -0.9515    0.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4676    0.1727    0.0459 H   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
  3 19  1  0  0  0  0
  4  9  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  2  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  CHG  2   1  -1   5   1
M  END
> <DATABASE_ID>
DB08291

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$