Mrv1909 05032118122D          

 25 28  0  0  1  0            999 V2000
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   -1.4740    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1884    1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0450   -0.4124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.7595   -0.8249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0450   -1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0778   -1.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9029   -1.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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 10 13  1  0  0  0  0
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M  END
> <DATABASE_ID>
DBSALT000126

> <DATABASE_NAME>
drugbank

> <SMILES>
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/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/t14-,17+,18+,19-;/m1./s1

> <INCHI_KEY>
RGPDIGOSVORSAK-STHHAXOLSA-N

> <FORMULA>
C19H22ClNO4

> <MOLECULAR_WEIGHT>
363.835

> <EXACT_MASS>
363.123735904

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0001212549243663

> <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 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>
DBSALT000126

> <NAME>
Naloxone hydrochloride

> <DRUG_DRUGBANK_ID>
DB01183

> <DRUG_NAME>
Naloxone

> <CAS_NUMBER>
357-08-4

> <UNII>
F850569PQR

$$$$