Mrv0541 02231218082D          

 28 32  0  0  1  0            999 V2000
    2.7721    6.8308    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2007    2.5203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7377    0.9850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6090    1.6495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4657    2.0619    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1801    1.6495    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8946    2.0619    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7512    1.6495    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9423    2.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4657    2.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1801    0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8946    2.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156    2.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1801    3.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999    1.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4657    0.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0453    1.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7512    0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7512    3.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8745    0.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6804    1.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1801    4.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7512    4.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4657    4.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1325    1.4101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0847    1.4564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 10  1  0  0  0  0
  2 21  1  0  0  0  0
  8  3  1  1  0  0  0
  4 20  2  0  0  0  0
  5 25  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  1  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 27  1  6  0  0  0
 10 20  1  0  0  0  0
 10 28  1  1  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 12 21  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 16 24  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 25  2  0  0  0  0
 22 23  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000670

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(CC3CC3)[C@]([H])(C4)[C@]1(O)CCC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H23NO4.ClH/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11;/h3-4,11,15,18,22,24H,1-2,5-10H2;1H/t15-,18+,19+,20-;/m1./s1

> <INCHI_KEY>
RHBRMCOKKKZVRY-ITLPAZOVSA-N

> <FORMULA>
C20H24ClNO4

> <MOLECULAR_WEIGHT>
377.862

> <EXACT_MASS>
377.139385968

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9946473340432758

> <JCHEM_AVERAGE_POLARIZABILITY>
36.027144887411524

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,5R,13R,17S)-4-(cyclopropylmethyl)-10,17-dihydroxy-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-trien-14-one hydrochloride

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
1.2708075819906524

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.586902783304307

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.20287200555293

> <JCHEM_PKA_STRONGEST_BASIC>
9.346036841421869

> <JCHEM_POLAR_SURFACE_AREA>
70.0

> <JCHEM_REFRACTIVITY>
91.50150000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000670

> <NAME>
Naltrexone hydrochloride

> <DRUG_DRUGBANK_ID>
DB00704

> <DRUG_NAME>
Naltrexone

> <CAS_NUMBER>
16676-29-2

> <UNII>
Z6375YW9SF

$$$$