1273
  Mrv0541 02231215222D          

 18 21  0  0  1  0            999 V2000
    7.5417    0.0362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7584   -1.8273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9389   -0.4079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6545    0.3520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8513    1.0865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2911    1.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3374   -0.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9572    0.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9508   -0.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2692    0.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9519   -1.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1652    0.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -1.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7638   -0.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9333   -1.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5208   -1.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4970   -0.2356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0088    1.6741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 13  2  0  0  0  0
  2 15  1  0  0  0  0
  3 14  2  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 17  1  1  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  6  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D2577

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@]12C[C@]([H])(CNC1)C1=CC3=NC=CN=C3C=C21

> <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/t8-,9+

> <INCHI_KEY>
JQSHBVHOMNKWFT-DTORHVGOSA-N

> <FORMULA>
C13H13N3

> <MOLECULAR_WEIGHT>
211.2624

> <EXACT_MASS>
211.110947431

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
23.11535472093646

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,12S)-5,8,14-triazatetracyclo[10.3.1.0²,¹¹.0⁴,⁹]hexadeca-2,4,6,8,10-pentaene

> <ALOGPS_LOGP>
1.39

> <JCHEM_LOGP>
1.0076279959999996

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.726333010947785

> <JCHEM_POLAR_SURFACE_AREA>
37.81

> <JCHEM_REFRACTIVITY>
61.30300000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chantix

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2577

> <NAME>
Varenicline

> <CAS>
249296-44-4

> <SYNONYMS>
Champix; Chantix; CP-526,555; Varenicline tartrate

> <TYPES>
Organic Compound; Amine; Drug; Nicotinic Agonist; Metabolite; Synthetic Compound

$$$$