5276854
  -OEChem-10051720483D

 30 30  0     0  0  0  0  0  0999 V2000
    2.0878    2.8503    0.0015 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0733    2.4643   -0.0019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0318    0.1691   -0.0026 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9250   -0.0988   -0.0036 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1137    2.0619   -0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.1593   -0.7324   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4770    0.0395    0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2889   -0.2508   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6961   -0.8848    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3639    0.6609   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5879   -1.6272   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9573   -1.1552    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6849    0.2129    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9087   -2.0751   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3695   -1.6348    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1314   -1.3690   -0.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1254   -1.3787    0.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5145    0.7022   -0.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5077    0.6908    0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2338    1.1596   -0.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6824   -1.5312    0.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6775   -1.5285   -0.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1930   -2.3828   -0.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5225    0.9067    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1078   -3.1436   -0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0009   -0.9911    0.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4473   -2.6489    0.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7650   -1.6387   -1.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9651    0.4839    0.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7269   -0.7257    0.0467 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 20  1  0  0  0  0
  4  9  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 23  1  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
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
M  CHG  2   1  -1   5   1
M  END
> <DATABASE_ID>
DB05492

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$