1183
  Mrv0541 02231215182D          

 26 30  0  0  1  0            999 V2000
    1.9356   -0.2231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4727   -1.7584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7349   -2.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7349    1.8149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3440   -1.0939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006   -0.6814    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9151   -1.0939    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6296   -0.6814    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4861   -1.0939    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6773   -0.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006    0.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9151   -1.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6296    0.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506   -0.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9151    0.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006   -2.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861   -1.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861    0.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9350   -1.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9151    1.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861    1.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006    1.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7804   -1.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3713   -2.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8675   -1.3334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8196   -1.2870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 18  1  0  0  0  0
  7  2  1  1  0  0  0
  3 17  2  0  0  0  0
  4 21  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 25  1  6  0  0  0
  9 17  1  0  0  0  0
  9 26  1  1  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 18  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 18 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01183

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H21NO4/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/t14-,17+,18+,19-/m1/s1

> <INCHI_KEY>
InChIKey=UZHSEJADLWPNLE-GRGSLBFTSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
33.802113519777905

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
327.147058165

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H21NO4

> <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(18),8,10-trien-14-one

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
1.620221160000001

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MASS>
327.3743

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.580259045446617

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.2696665202107935

> <JCHEM_PKA_STRONGEST_BASIC>
10.630340131165019

> <JCHEM_POLAR_SURFACE_AREA>
70

> <JCHEM_REFRACTIVITY>
88.72220000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.64e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
naloxone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01183

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Naloxone

> <SYNONYMS>
Naloxona; Naloxonum

> <BRANDS>
Evzio

> <SALTS>
Naloxone Hydrochloride 

$$$$