Mrv1572004081602362D          

 33 38  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
DBSALT001649

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.[H][C@@]1(C[C@@]23CC[C@]1(OC)[C@@H]1OC4=C(O)C=CC5=C4[C@]21CCN(CC1CC1)[C@@H]3C5)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C26H35NO4.ClH/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;1H/t18-,19-,22-,24-,25+,26-;/m1./s1

> <INCHI_KEY>
UNPUINKKJUSSDZ-UVGWPQHUSA-N

> <FORMULA>
C26H36ClNO4

> <MOLECULAR_WEIGHT>
462.03

> <EXACT_MASS>
461.2332863

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
47.735519536288805

> <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 hydrochloride

> <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>
62.160000000000004

> <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 hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001649

> <NAME>
Diprenorphine hydrochloride

> <DRUG_DRUGBANK_ID>
DB01548

> <DRUG_NAME>
Diprenorphine

> <CAS_NUMBER>
16808-86-9

> <UNII>
WBS7IEP4SN

$$$$