Mrv1572004081602342D          

 33 39  0  0  0  0            999 V2000
    0.4104    0.9572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0256    0.2433    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    1.6627    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2441    0.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8208    1.6627    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6674    1.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8080    2.1929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4104   -0.4536    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2099    0.9443    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0898   -1.1417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6674    0.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7994    0.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2441   -0.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1154    0.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6413    0.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8721    0.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0522    0.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0898   -2.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5138    1.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8935   -2.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8721   -1.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6245   -2.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6245   -1.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5138    0.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1714    2.2826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9114    0.9443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9371    0.9572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9371    2.3938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4497    0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4925    1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0522    2.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9479   -1.2971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2863    2.6211    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  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  3  7  1  0  0  0  0
  8  2  1  0  0  0  0
  9  5  1  0  0  0  0
 10 21  1  0  0  0  0
 11  4  2  0  0  0  0
 12  2  1  0  0  0  0
 13 11  1  0  0  0  0
  2 14  1  6  0  0  0
  5 15  1  0  0  0  0
  1 16  1  1  0  0  0
  9 17  1  6  0  0  0
 18 10  1  0  0  0  0
 19  6  2  0  0  0  0
 20 18  1  0  0  0  0
 21 16  1  0  0  0  0
 22 20  1  0  0  0  0
 23 20  1  0  0  0  0
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  5 25  1  6  0  0  0
 26 24  2  0  0  0  0
 27 17  1  0  0  0  0
 28 19  1  0  0  0  0
 29 17  1  0  0  0  0
 30 17  1  0  0  0  0
 31 25  1  0  0  0  0
  6  7  1  0  0  0  0
 12  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
 14 15  1  0  0  0  0
 19 26  1  0  0  0  0
 22 23  1  0  0  0  0
  8 32  1  6  0  0  0
  3 33  1  1  0  0  0
M  END
> <DATABASE_ID>
DB01548

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(CC3CC3)[C@]([H])(C4)[C@]11CC[C@@]2(OC)[C@H](C1)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C26H35NO4/c1-23(2,29)18-13-24-8-9-26(18,30-3)22-25(24)10-11-27(14-15-4-5-15)19(24)12-16-6-7-17(28)21(31-22)20(16)25/h6-7,15,18-19,22,28-29H,4-5,8-14H2,1-3H3/t18-,19-,22-,24-,25+,26-/m1/s1

> <INCHI_KEY>
OIJXLIIMXHRJJH-KNLIIKEYSA-N

> <FORMULA>
C26H35NO4

> <MOLECULAR_WEIGHT>
425.569

> <EXACT_MASS>
425.256608611

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
47.86352677677233

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,6S,14R,15R,16R)-3-(cyclopropylmethyl)-16-(2-hydroxypropan-2-yl)-15-methoxy-13-oxa-3-azahexacyclo[13.2.2.1²,⁸.0¹,⁶.0⁶,¹⁴.0⁷,¹²]icosa-7,9,11-trien-11-ol

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
2.284401769773857

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.972283422158561

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.41543993707953

> <JCHEM_PKA_STRONGEST_BASIC>
9.63102377249204

> <JCHEM_POLAR_SURFACE_AREA>
62.16000000000001

> <JCHEM_REFRACTIVITY>
118.36860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diprenorphine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01548

> <DRUG_GROUPS>
illicit; vet_approved

> <GENERIC_NAME>
Diprenorphine

> <SYNONYMS>
Diprenorfin; Diprenorphine

> <SALTS>
Diprenorphine hydrochloride

$$$$