Mrv1909 02122022382D          

 16 19  0  0  0  0            999 V2000
    0.5175   -0.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5188    0.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1944    0.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1924   -0.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9016   -0.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9029    0.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6165    0.8237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3296    0.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3243   -0.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6100   -0.8240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9809    0.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3296   -0.0076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9627   -0.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1734    0.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1552   -0.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4666   -0.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0  0  0  0
  5  6  1  0  0  0  0
 11 14  1  0  0  0  0
  2  3  1  0  0  0  0
 13 15  1  0  0  0  0
 14  2  1  0  0  0  0
 15  1  1  0  0  0  0
  6  7  1  0  0  0  0
 15 16  1  0  0  0  0
 16 14  1  0  0  0  0
  3  6  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  4  2  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  4  1  1  0  0  0  0
  1  2  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01273

> <DATABASE_NAME>
drugbank

> <SMILES>
C1C2CNCC1C1=C2C=C2N=CC=NC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1/h1-2,4-5,8-9,14H,3,6-7H2

> <INCHI_KEY>
JQSHBVHOMNKWFT-UHFFFAOYSA-N

> <FORMULA>
C13H13N3

> <MOLECULAR_WEIGHT>
211.268

> <EXACT_MASS>
211.110947431

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9981314405062162

> <JCHEM_AVERAGE_POLARIZABILITY>
23.119343352344917

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,8,14-triazatetracyclo[10.3.1.0^{2,11}.0^{4,9}]hexadeca-2(11),3,5,7,9-pentaene

> <ALOGPS_LOGP>
1.39

> <JCHEM_LOGP>
1.0076279959999996

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.726333010947785

> <JCHEM_POLAR_SURFACE_AREA>
37.81

> <JCHEM_REFRACTIVITY>
61.303

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,8,14-triazatetracyclo[10.3.1.0^{2,11}.0^{4,9}]hexadeca-2(11),3,5,7,9-pentaene

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01273

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Varenicline

> <SYNONYMS>
Vareniclina; Varenicline; Vareniclinum

> <PRODUCTS>
Apo-varenicline; Champix; Chantix; Gd-varenicline; Nra-varenicline; PMS-varenicline; Teva-varenicline; Tyrvaya; Varenicline; Varenicline Tartrate; Varenicline tartrate

> <SALTS>
Varenicline tartrate

$$$$