Mrv1909 03062000262D          

 36 39  0  0  1  0            999 V2000
    6.5117    0.2158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7806   -0.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2428   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0493    0.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5117    1.0602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7806   -1.0505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9740    0.2158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2428   -1.0505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3181   -0.2061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0493    1.0602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5117   -0.6284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7806    0.6380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9244   -0.1374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1058   -0.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3018   -0.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3320   -0.8549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3478    0.5704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5103   -1.3226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9244    1.2625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3018    0.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1058    1.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3194    1.9041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5090   -0.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1727    0.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1171   -0.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1632   -0.8611    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4635    1.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1108    0.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5804   -0.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5186   -0.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6057   -1.6417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5659   -1.6071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3162    2.7984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4603   -1.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4535    0.5768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3289   -1.7492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  6  0  0  0
  7  3  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  2  0  0  0  0
 10  4  1  0  0  0  0
  1 11  1  6  0  0  0
  2 12  1  6  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 13  1  0  0  0  0
 17 13  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 14  1  0  0  0  0
 21 20  1  0  0  0  0
 22 27  1  0  0  0  0
 13 23  1  1  0  0  0
 24 17  1  0  0  0  0
 25 15  1  0  0  0  0
 26 16  1  0  0  0  0
 27 23  1  0  0  0  0
 28 20  2  0  0  0  0
 29 24  1  0  0  0  0
 30 25  2  0  0  0  0
 26 31  1  6  0  0  0
 32 25  1  0  0  0  0
 33 22  1  0  0  0  0
 34 32  1  0  0  0  0
 17 35  1  1  0  0  0
 16 36  1  1  0  0  0
 18 15  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  1  0  0  0
 29 26  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000048

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](O)(C(O)=O)[C@@]([H])(O)C(O)=O.[H][C@@]12OC3=C4C(C[C@H]5N(C)CC[C@@]14[C@@]5([H])CC[C@@H]2O)=CC=C3OC

> <INCHI_IDENTIFIER>
InChI=1S/C18H23NO3.C4H6O6/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19;5-1(3(7)8)2(6)4(9)10/h3,6,11-13,17,20H,4-5,7-9H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t11-,12+,13-,17-,18-;1-,2-/m01/s1

> <INCHI_KEY>
ZGSZBVAEVPSPFM-HYTSPMEMSA-N

> <FORMULA>
C22H29NO9

> <MOLECULAR_WEIGHT>
451.467

> <EXACT_MASS>
451.184231531

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9953558932491273

> <JCHEM_AVERAGE_POLARIZABILITY>
32.82242664425517

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,5R,13R,14S,17R)-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7,9,11(18)-trien-14-ol; (2R,3R)-2,3-dihydroxybutanedioic acid

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
1.5489654796666665

> <ALOGPS_LOGS>
-2.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.151551128315674

> <JCHEM_PKA_STRONGEST_BASIC>
9.331082819397679

> <JCHEM_POLAR_SURFACE_AREA>
41.93000000000001

> <JCHEM_REFRACTIVITY>
83.6421

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,5R,13R,14S,17R)-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7,9,11(18)-trien-14-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000048

> <SECONDARY_ACCESSION_NUMBERS>
DBSALT000055

> <NAME>
Dihydrocodeine bitartrate

> <DRUG_DRUGBANK_ID>
DB01551

> <DRUG_NAME>
Dihydrocodeine

> <CAS_NUMBER>
5965-13-9

> <UNII>
8LXS95BSA9

$$$$