Mrv1909 05032118132D          

 27 28  0  0  1  0            999 V2000
    4.6365    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.1326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0036   -5.1326    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6455   -0.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0690   -0.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0689    1.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7833    0.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7833   -0.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6455    0.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7833   -1.8495    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7833   -2.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0689   -3.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6455   -2.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3599   -1.4370    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0743   -1.8495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6455   -1.8495    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3599   -2.2619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3599   -0.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0690   -1.4370    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6455   -1.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0889   -1.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4979   -3.0871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3165   -0.9835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4979    1.0380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8994   -1.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4828   -2.4329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3077   -2.4329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16 14  1  0  0  0  0
 18  4  1  0  0  0  0
  5 19  1  0  0  0  0
  4  9  2  0  0  0  0
  5  4  1  0  0  0  0
  8  5  2  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
 13 16  1  0  0  0  0
 19 16  1  0  0  0  0
 19 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  1  0  0  0
 15 21  1  0  0  0  0
 16 17  1  1  0  0  0
 14 18  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 11 22  2  0  0  0  0
  8 23  1  0  0  0  0
 10 23  1  6  0  0  0
  7 24  1  0  0  0  0
 15 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001497

> <DATABASE_NAME>
drugbank

> <SMILES>
O.O.Cl.OC1=CC=C2C[C@H]3N(CC=C)CC[C@@]45[C@@H](OC1=C24)C(=O)CC[C@@]35O

> <INCHI_IDENTIFIER>
InChI=1S/C19H21NO4.ClH.2H2O/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11;;;/h2-4,14,17,21,23H,1,5-10H2;1H;2*1H2/t14-,17+,18+,19-;;;/m1.../s1

> <INCHI_KEY>
TXMZWEASFRBVKY-IOQDSZRYSA-N

> <FORMULA>
C19H26ClNO6

> <MOLECULAR_WEIGHT>
399.87

> <EXACT_MASS>
399.1448653

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9599182388323491

> <JCHEM_AVERAGE_POLARIZABILITY>
34.09507876452271

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,5R,13R,17S)-10,17-dihydroxy-4-(prop-2-en-1-yl)-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7,9,11(18)-trien-14-one dihydrate hydrochloride

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
1.484047756579643

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.585640494059396

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.076067825942763

> <JCHEM_PKA_STRONGEST_BASIC>
8.389156210899829

> <JCHEM_POLAR_SURFACE_AREA>
70.0

> <JCHEM_REFRACTIVITY>
88.72219999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.64e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,5R,13R,17S)-10,17-dihydroxy-4-(prop-2-en-1-yl)-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7,9,11(18)-trien-14-one hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001497

> <NAME>
Naloxone hydrochloride dihydrate

> <DRUG_DRUGBANK_ID>
DB01183

> <DRUG_NAME>
Naloxone

> <CAS_NUMBER>
51481-60-8

> <UNII>
5Q187997EE

$$$$