1466
  Mrv0541 02231215302D          

 26 30  0  0  1  0            999 V2000
    2.6868   -0.3359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4860   -2.4654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4860    1.7020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0951   -1.2067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9517   -0.7941    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6662   -1.2067    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3806   -0.7941    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2372   -1.2067    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4284   -0.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9517    0.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3806    0.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6017   -0.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6662    0.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2372   -2.0317    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6662   -2.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2372    0.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9517   -2.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6662    1.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6859   -1.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2372    1.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9517    1.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4860    2.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7348    3.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1122   -1.7382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6185   -1.4461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5707   -1.3997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
 14  2  1  6  0  0  0
  3 20  1  0  0  0  0
  3 22  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 24  1  1  0  0  0
  7 11  1  0  0  0  0
  7 25  1  6  0  0  0
  8 14  1  0  0  0  0
  8 26  1  1  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 13 18  1  0  0  0  0
 14 17  1  0  0  0  0
 15 17  2  0  0  0  0
 16 20  2  0  0  0  0
 18 21  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01466

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12OC3=C(OCC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-3-22-15-7-4-11-10-13-12-5-6-14(21)18-19(12,8-9-20(13)2)16(11)17(15)23-18/h4-7,12-14,18,21H,3,8-10H2,1-2H3/t12-,13+,14-,18-,19-/m0/s1

> <INCHI_KEY>
OGDVEMNWJVYAJL-LEPYJNQMSA-N

> <FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9936009072918204

> <JCHEM_AVERAGE_POLARIZABILITY>
34.14921510172238

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,5R,13R,14S,17R)-10-ethoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10,15-tetraen-14-ol

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
1.699759237666667

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.78273924856665

> <JCHEM_PKA_STRONGEST_BASIC>
9.19110483902594

> <JCHEM_POLAR_SURFACE_AREA>
41.93

> <JCHEM_REFRACTIVITY>
89.35329999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01466

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Ethylmorphine

> <SYNONYMS>
3-ethoxymorphine; 3-O-Ethylmorphine; Dionine; Ethylmorphine

> <INTERNATIONAL_BRANDS>
Codethyline; Dionina; Lepheton

> <SALTS>
Ethylmorphine hydrochloride

$$$$