Mrv1652312081619112D          

 31 31  0  0  1  0            999 V2000
   -1.4012    1.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8680    1.2445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4530    0.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9938   -0.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2602   -0.6523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8986   -1.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6704   -0.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8038   -0.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1654    0.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3936    0.1619    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0824    1.4962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6512    1.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9029    0.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5254   -0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9719   -1.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7960   -1.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1735   -0.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7270    0.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2425   -1.7481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1537    0.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4393   -0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7248    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0103   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7248    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4393   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8682   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5827    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8682   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1537    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -3.3981    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
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  2  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 21 25  1  1  0  0  0
 20 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 20 29  1  1  0  0  0
M  END
> <DATABASE_ID>
DBSALT000935

> <DATABASE_NAME>
drugbank

> <SMILES>
O.O.O[C@H]([C@@H](O)C(O)=O)C(O)=O.CN1CC[C@]23CCCC[C@H]2[C@H]1CC1=C3C=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H23NO.C4H6O6.2H2O/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17;5-1(3(7)8)2(6)4(9)10;;/h5-6,11,14,16,19H,2-4,7-10H2,1H3;1-2,5-6H,(H,7,8)(H,9,10);2*1H2/t14-,16+,17+;1-,2-;;/m01../s1

> <INCHI_KEY>
UMZNDVASJKIQCB-QLFXFZCRSA-N

> <FORMULA>
C21H33NO9

> <MOLECULAR_WEIGHT>
443.493

> <EXACT_MASS>
443.215531647

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
29.77736544862367

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,9R,10R)-17-methyl-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 dihydrate

> <ALOGPS_LOGP>
3.29

> <JCHEM_LOGP>
2.903043791334286

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.461597359118004

> <JCHEM_PKA_STRONGEST_BASIC>
9.65585507934564

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
78.0809

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e-01 g/l

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

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000935

> <NAME>
Levorphanol tartrate

> <DRUG_DRUGBANK_ID>
DB00854

> <DRUG_NAME>
Levorphanol

> <UNII>
04WQU6T9QI

$$$$