Mrv1652306021705102D          

 34 31  0  0  0  0            999 V2000
   -4.1632    1.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1632    1.0438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4958    0.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7507   -0.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5757   -0.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8307    0.5588    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6153    0.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2284    0.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0130    0.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1845    1.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5714    1.8757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7868    1.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4154    1.0388    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2990    0.6263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0135    1.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7279    0.6263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0135    1.8638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2990   -0.1986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1299    0.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8443    1.0388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1299   -0.1986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4154    1.8638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7556    1.0388    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0411    0.6263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3266    1.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6122    0.6263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3266    1.8638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0411   -0.1986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4701    0.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1845    1.0388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4701   -0.1986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7556    1.8638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2816   -1.8757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9244   -1.8757    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>
DBSALT002417

> <DATABASE_NAME>
drugbank

> <SMILES>
O.O.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/C10H14N2.2C4H6O6.2H2O/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);2*1H2/t10-;2*1-,2-;;/m011../s1

> <INCHI_KEY>
LDMPZNTVIGIREC-ZGPNLCEMSA-N

> <FORMULA>
C18H30N2O14

> <MOLECULAR_WEIGHT>
498.438

> <EXACT_MASS>
498.169703654

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
18.636120331868888

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <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 dihydrate

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002417

> <NAME>
Nicotine bitartrate dihydrate

> <DRUG_DRUGBANK_ID>
DB00184

> <DRUG_NAME>
Nicotine

> <CAS_NUMBER>
6019-06-3

> <UNII>
R7M676M8YV

$$$$