Mrv1652310201623182D          

 17 20  0  0  1  0            999 V2000
    2.3566    1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6421    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7115   -0.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3566   -0.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0710   -0.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0710    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7855   -0.5356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5701   -0.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0550   -0.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5701   -1.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7855   -1.3606    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0710   -1.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3566   -1.3606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7115   -1.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9072   -1.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5493   -0.9481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9072   -0.2048    0.0000 C   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>
DB12071

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H20N2/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/t12-,13-/m0/s1

> <INCHI_KEY>
NPTIPEQJIDTVKR-STQMWFEESA-N

> <FORMULA>
C15H20N2

> <MOLECULAR_WEIGHT>
228.339

> <EXACT_MASS>
228.162648652

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
26.7238064919989

> <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

> <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

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB12071

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Vabicaserin

> <SYNONYMS>
Vabicaserin

> <SALTS>
Vabicaserin Hydrochloride

$$$$