Mrv1652312081619462D          

 31 33  0  0  1  0            999 V2000
   -1.5236    2.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9904    2.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2689    1.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7357    0.9621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3207    0.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8615   -0.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1279   -0.9347    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7663   -1.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5381   -1.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6714   -0.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0330    0.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2613   -0.1205    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0500    1.2138    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7835    0.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0353    0.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6577   -0.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1042   -1.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9283   -1.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3058   -0.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8593    0.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3748   -2.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2861    0.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5716   -0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8571    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1426   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8571    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5716   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0005   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7150    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0005   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2861    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  4  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 23 27  1  1  0  0  0
 22 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 22 31  1  1  0  0  0
M  END
> <DATABASE_ID>
DBSALT001040

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@H]([C@@H](O)C(O)=O)C(O)=O.OC1=CC2=C(C[C@@H]3[C@@H]4CCCC[C@]24CCN3CC=C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H25NO.C4H6O6/c1-2-10-20-11-9-19-8-4-3-5-16(19)18(20)12-14-6-7-15(21)13-17(14)19;5-1(3(7)8)2(6)4(9)10/h2,6-7,13,16,18,21H,1,3-5,8-12H2;1-2,5-6H,(H,7,8)(H,9,10)/t16-,18+,19+;1-,2-/m01/s1

> <INCHI_KEY>
FWMLYVACGDQRFU-ZTMWJVNESA-N

> <FORMULA>
C23H31NO7

> <MOLECULAR_WEIGHT>
433.501

> <EXACT_MASS>
433.210052342

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
32.8744681852777

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,9R,10R)-17-(prop-2-en-1-yl)-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-trien-4-ol; (2R,3R)-2,3-dihydroxybutanedioic acid

> <ALOGPS_LOGP>
3.91

> <JCHEM_LOGP>
3.755367301791382

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.362761115328949

> <JCHEM_PKA_STRONGEST_BASIC>
9.407082507508978

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
87.2436

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,9R,10R)-17-(prop-2-en-1-yl)-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-trien-4-ol; L(+)-tartaric acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001040

> <NAME>
Levallorphan tartrate

> <DRUG_DRUGBANK_ID>
DB00504

> <DRUG_NAME>
Levallorphan

> <CAS_NUMBER>
71-82-9

> <UNII>
U0VSF7HTN0

$$$$