1523
  Mrv0541 02231215322D          

 27 29  0  0  0  0            999 V2000
    8.2451   -3.3294    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8839    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886    0.1926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6086    1.9310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886   -1.1353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.2964    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.5449    0.9767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3522    1.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7701   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5951   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4158    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0575    2.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0076   -1.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6721    2.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3139    3.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8326   -1.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5951   -1.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2451   -1.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0076   -2.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8326   -2.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  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 21  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 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 22  2  0  0  0  0
 17 21  2  0  0  0  0
 18 23  2  0  0  0  0
 18 24  1  0  0  0  0
 21 22  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
M  CHG  2   2  -1   7   1
M  END
> <DATABASE_ID>
DB01523

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN(CC)CCN1C(CC2=CC=C(Cl)C=C2)=NC2=C1C=CC(=C2)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H23ClN4O2/c1-3-23(4-2)11-12-24-19-10-9-17(25(26)27)14-18(19)22-20(24)13-15-5-7-16(21)8-6-15/h5-10,14H,3-4,11-13H2,1-2H3

> <INCHI_KEY>
GPZLDQAEBHTMPG-UHFFFAOYSA-N

> <FORMULA>
C20H23ClN4O2

> <MOLECULAR_WEIGHT>
386.875

> <EXACT_MASS>
386.150953707

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9978096180456965

> <JCHEM_AVERAGE_POLARIZABILITY>
41.90425222572345

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.95

> <JCHEM_LOGP>
4.716873912333333

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.598979382944984

> <JCHEM_POLAR_SURFACE_AREA>
64.2

> <JCHEM_REFRACTIVITY>
107.66940000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01523

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Clonitazene

> <SYNONYMS>
Clonitazene

$$$$