Mrv1652312081619472D          

 32 31  0  0  1  0            999 V2000
    1.1183    1.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1183    0.2112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858   -0.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5308   -1.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7058   -1.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4509   -0.2737    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3337   -0.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9468   -0.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7314   -0.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9030    0.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2899    1.0431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5052    0.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6971    0.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9826   -0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2681    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5536   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2681    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9826   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4115   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1260    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4115   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6971    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -3.5334    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3572   -3.9459    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0717   -3.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -3.9459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.7084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -4.7709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -3.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -3.5334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -4.7709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.7084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  1  0  0  0
 13 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 13 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 24 28  1  1  0  0  0
 23 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 23 32  1  1  0  0  0
M  END
> <DATABASE_ID>
DBSALT002418

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@H]([C@@H](O)C(O)=O)C(O)=O.O[C@H]([C@@H](O)C(O)=O)C(O)=O.CN1CCC[C@H]1C1=CC=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N2.2C4H6O6/c1-12-7-3-5-10(12)9-4-2-6-11-8-9;2*5-1(3(7)8)2(6)4(9)10/h2,4,6,8,10H,3,5,7H2,1H3;2*1-2,5-6H,(H,7,8)(H,9,10)/t10-;2*1-,2-/m011/s1

> <INCHI_KEY>
RFEJUZJILGIRHQ-OMDKHLBYSA-N

> <FORMULA>
C18H26N2O12

> <MOLECULAR_WEIGHT>
462.408

> <EXACT_MASS>
462.148574285

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
18.636120331868888

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
bis((2R,3R)-2,3-dihydroxybutanedioic acid); 3-[(2S)-1-methylpyrrolidin-2-yl]pyridine

> <ALOGPS_LOGP>
-1.27

> <JCHEM_LOGP>
1.1625346926666664

> <ALOGPS_LOGS>
0.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.57718555213823

> <JCHEM_POLAR_SURFACE_AREA>
16.130000000000003

> <JCHEM_REFRACTIVITY>
49.655

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.61e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis(L(+)-tartaric acid); nicoderm CQ

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002418

> <NAME>
Nicotine bitartrate

> <DRUG_DRUGBANK_ID>
DB00184

> <DRUG_NAME>
Nicotine

> <CAS_NUMBER>
65-31-6

> <UNII>
7892ZN5G41

$$$$