Mrv1572004091621442D          

 23 27  0  0  0  0            999 V2000
    0.4120   -0.6777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4120   -0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8303    0.0334    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8135   -1.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8177   -1.3845    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0355   -1.8739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3910    0.7487    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8135    0.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6543    0.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4120    0.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4120    1.5769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0105    0.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0685   -0.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6459   -1.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6417   -1.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0105    1.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6417    0.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0601   -0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0685   -2.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8261    2.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8135   -2.3090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2444    0.7612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1064    1.1628    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  2  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  7  1  0  0  0  0
 11 16  1  0  0  0  0
  1 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14  5  1  0  0  0  0
 15  4  1  0  0  0  0
 16 12  1  0  0  0  0
 17  8  2  0  0  0  0
 18 17  1  0  0  0  0
 19 15  1  0  0  0  0
 20 11  1  0  0  0  0
  5 21  1  1  0  0  0
  3 22  1  1  0  0  0
  7 23  1  6  0  0  0
  4  6  1  0  0  0  0
  7 11  1  0  0  0  0
  9 13  1  0  0  0  0
  8 10  1  0  0  0  0
 18 15  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01531

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CCC[C@@]3([H])[C@@]4([H])CC5=CC=C(O)C(O1)=C5[C@@]23CCN4C

> <INCHI_IDENTIFIER>
InChI=1S/C17H21NO2/c1-18-8-7-17-11-3-2-4-14(17)20-16-13(19)6-5-10(15(16)17)9-12(11)18/h5-6,11-12,14,19H,2-4,7-9H2,1H3/t11-,12+,14-,17+/m0/s1

> <INCHI_KEY>
LNNWVNGFPYWNQE-GMIGKAJZSA-N

> <FORMULA>
C17H21NO2

> <MOLECULAR_WEIGHT>
271.36

> <EXACT_MASS>
271.15722892

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
29.98514234660533

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,5R,13S,17R)-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7,9,11(18)-trien-10-ol

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
2.109374695472497

> <ALOGPS_LOGS>
-2.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.3502006762929

> <JCHEM_PKA_STRONGEST_BASIC>
9.378447998499317

> <JCHEM_POLAR_SURFACE_AREA>
32.7

> <JCHEM_REFRACTIVITY>
77.79830000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
desomorphine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01531

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Desomorphine

> <SYNONYMS>
4,5-epoxy-3-hydroxy-n-methylmorphinan; 6-deoxy-7,8-dihydromorphine; Deoxydihydromorphine D; Desomorphine; Dihydrodeoxymorphine; Dihydrodesoxymorphine D

$$$$