Mrv1652301121721432D          

 18 20  0  0  1  0            999 V2000
   -0.3186    1.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0331    1.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9636    0.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3186    0.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3959    0.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3959    1.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1103    0.0971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8949    0.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3799   -0.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8949   -0.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1103   -0.7279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3959   -1.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3186   -0.7279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9636   -1.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7679   -1.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1259   -0.3154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7679    0.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3834    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  1  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  3 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002131

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.C1C[C@H]2CN3CCNCC4=C3C(=CC=C4)[C@H]2C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H20N2.ClH/c1-3-11-9-16-7-8-17-10-12-4-2-5-13(12)14(6-1)15(11)17;/h1,3,6,12-13,16H,2,4-5,7-10H2;1H/t12-,13-;/m0./s1

> <INCHI_KEY>
PYPPENBDXAWXJC-QNTKWALQSA-N

> <FORMULA>
C15H21ClN2

> <MOLECULAR_WEIGHT>
264.8

> <EXACT_MASS>
264.1393264

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
26.719101618502208

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(12R,16S)-7,10-diazatetracyclo[8.6.1.0^{5,17}.0^{12,16}]heptadeca-1,3,5(17)-triene hydrochloride

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
2.5854054173333334

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.902771040523596

> <JCHEM_POLAR_SURFACE_AREA>
15.27

> <JCHEM_REFRACTIVITY>
71.4952

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(12R,16S)-7,10-diazatetracyclo[8.6.1.0^{5,17}.0^{12,16}]heptadeca-1,3,5(17)-triene hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002131

> <NAME>
Vabicaserin Hydrochloride

> <DRUG_DRUGBANK_ID>
DB12071

> <DRUG_NAME>
Vabicaserin

> <CAS_NUMBER>
887258-94-8

> <UNII>
2759C7222C

$$$$