Mrv1909 02122022522D          

 26 28  0  0  0  0            999 V2000
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   -3.6038   -2.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9070   -3.1898    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9070   -4.0232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2055   -2.7756    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2055   -1.9470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5088   -3.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5088   -4.0232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8074   -2.7756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6038   -1.9470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0469    1.0714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3475    0.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6507    1.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9459    0.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9459   -0.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2577   -0.7210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4388   -0.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0862    0.2648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4914    1.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3019    1.1986    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0281    0.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6475   -0.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3475   -0.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0469   -0.5902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7432   -0.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7432    0.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2 10  2  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  1  0  0  0
 16 21  1  1  0  0  0
 22 15  2  0  0  0  0
 23 22  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 11 26  2  0  0  0  0
 12 23  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000548

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@H]([C@@H](O)C(O)=O)C(O)=O.C1[C@H]2CNC[C@@H]1C1=CC3=C(C=C21)N=CC=N3

> <INCHI_IDENTIFIER>
InChI=1S/C13H13N3.C4H6O6/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1;5-1(3(7)8)2(6)4(9)10/h1-2,4-5,8-9,14H,3,6-7H2;1-2,5-6H,(H,7,8)(H,9,10)/t8-,9+;1-,2-/m.1/s1

> <INCHI_KEY>
TWYFGYXQSYOKLK-CYUSMAIQSA-N

> <FORMULA>
C17H19N3O6

> <MOLECULAR_WEIGHT>
361.354

> <EXACT_MASS>
361.127385344

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9981314405062162

> <JCHEM_AVERAGE_POLARIZABILITY>
22.961076121302142

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,12S)-5,8,14-triazatetracyclo[10.3.1.0^{2,11}.0^{4,9}]hexadeca-2,4(9),5,7,10-pentaene; (2R,3R)-2,3-dihydroxybutanedioic acid

> <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>
3

> <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>
DBSALT000548

> <NAME>
Varenicline tartrate

> <DRUG_DRUGBANK_ID>
DB01273

> <DRUG_NAME>
Varenicline

> <CAS_NUMBER>
375815-87-5

> <UNII>
82269ASB48

$$$$