65997
  -OEChem-10051722563D

 42 45  0     0  0  0  0  0  0999 V2000
    1.0734   -1.7295    0.1298 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6764   -0.2938   -0.5886 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8734   -2.2789    0.0782 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2562   -1.9446    0.7821 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8454   -1.7493    1.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6410   -2.5299   -0.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2576   -1.3744    0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3058   -1.3988    1.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1133   -2.1710   -1.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0287   -0.1593   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1497    0.5640   -1.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3666   -1.2013    0.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6957    1.7221   -0.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9570    0.7565   -0.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7056   -1.3540    0.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2850    0.5896   -0.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6548   -0.4462    0.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1454    2.4266    0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0332    2.0703   -0.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3607    3.5000    0.9642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5391    3.1436   -0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7028    3.8584    0.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7685   -2.7427    1.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4368   -1.0241    2.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0941   -2.3695   -1.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5431   -3.5941   -0.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3933   -0.3527    0.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8843   -1.5040    2.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5471   -2.8491   -1.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2035   -1.1547   -1.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8424   -2.0132   -0.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4559    0.9396   -2.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9477   -0.0331   -1.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6796    1.5589   -1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0030   -2.1555    1.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0435    1.2788   -0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6950   -0.5504    0.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1945    2.2051    0.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6940    1.5214   -1.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2905    4.0590    1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5842    3.4228   -0.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0967    4.6945    1.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 31  1  0  0  0  0
  4  7  2  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  9  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 15  2  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  2  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 20  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  2  0  0  0  0
 19 39  1  0  0  0  0
 20 22  2  0  0  0  0
 20 40  1  0  0  0  0
 21 22  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12964

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C(N1C2=CC=CC=C2N=C1N1CCNCC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H20N4/c1-2-6-15(7-3-1)14-22-17-9-5-4-8-16(17)20-18(22)21-12-10-19-11-13-21/h1-9,19H,10-14H2

> <INCHI_KEY>
PWWDCRQZITYKDV-UHFFFAOYSA-N

> <FORMULA>
C18H20N4

> <MOLECULAR_WEIGHT>
292.386

> <EXACT_MASS>
292.16879666

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
32.968256303762686

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-benzyl-2-(piperazin-1-yl)-1H-1,3-benzodiazole

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
3.4640186873333336

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.836258554775767

> <JCHEM_POLAR_SURFACE_AREA>
33.09

> <JCHEM_REFRACTIVITY>
89.13509999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lerisetron

> <JCHEM_VEBER_RULE>
1

$$$$