1462
  Mrv0541 02231215302D          

 29 31  0  0  0  0            999 V2000
    8.2451   -2.9720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.5266    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.7641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886    0.5498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6086    2.2883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886   -0.7781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.9391    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.5449    1.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3522    1.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7701   -0.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5951   -0.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4158    2.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0575    2.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0076   -0.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6721    3.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3139    3.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8326   -0.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5951   -1.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2451   -1.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0076   -2.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8326   -2.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0702   -2.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4827   -3.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  2  7  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 18  1  0  0  0  0
 13 17  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 20  2  0  0  0  0
 17 23  2  0  0  0  0
 17 24  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
M  CHG  2   2  -1   7   1
M  END
> <DATABASE_ID>
DB01462

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC1=CC=C(CC2=NC3=C(C=CC(=C3)[N+]([O-])=O)N2CCN(CC)CC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H28N4O3/c1-4-24(5-2)13-14-25-21-12-9-18(26(27)28)16-20(21)23-22(25)15-17-7-10-19(11-8-17)29-6-3/h7-12,16H,4-6,13-15H2,1-3H3

> <INCHI_KEY>
PXDBZSCGSQSKST-UHFFFAOYSA-N

> <FORMULA>
C22H28N4O3

> <MOLECULAR_WEIGHT>
396.4827

> <EXACT_MASS>
396.216140782

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9978130074977487

> <JCHEM_AVERAGE_POLARIZABILITY>
44.67823228454125

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2-{2-[(4-ethoxyphenyl)methyl]-5-nitro-1H-1,3-benzodiazol-1-yl}ethyl)diethylamine

> <ALOGPS_LOGP>
4.99

> <JCHEM_LOGP>
4.311965925000001

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.598992426158425

> <JCHEM_POLAR_SURFACE_AREA>
73.43

> <JCHEM_REFRACTIVITY>
114.0764

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01462

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Etonitazene

> <SYNONYMS>
Etonitazene

$$$$