Mrv1909 05042116072D          

 27 31  0  0  1  0            999 V2000
   -1.9749   -2.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1958   -2.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7137    0.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0666    1.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0666    1.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7681    0.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3276    0.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5715   -1.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4517   -0.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6224   -0.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8941    0.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5523    1.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4937    1.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1982   -0.5666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3855    0.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6987    1.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6727    1.5455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4852    0.7024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8063    0.2228    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7262   -1.1807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8727    2.4643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7240    2.5302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2334   -0.4829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0079    2.0514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9259    2.3364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1695   -1.3049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2593    0.9655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  2  0  0  0  0
  6  5  1  0  0  0  0
  8  2  1  0  0  0  0
  9  7  1  0  0  0  0
 11  3  1  0  0  0  0
 11 10  1  0  0  0  0
 12  4  1  0  0  0  0
 13  5  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  2  0  0  0  0
 16 12  2  0  0  0  0
 16 15  1  0  0  0  0
 17 13  1  0  0  0  0
 18  7  1  0  0  0  0
 18 15  1  1  0  0  0
 17 18  1  0  0  0  0
 19  6  1  0  0  0  0
 19 14  1  0  0  0  0
 18 19  1  0  0  0  0
 20  8  1  0  0  0  0
 20  9  1  0  0  0  0
 14 20  1  0  0  0  0
 21 12  1  0  0  0  0
 22 13  1  0  0  0  0
 19 23  1  1  0  0  0
 24 16  1  0  0  0  0
 17 24  1  0  0  0  0
 25 13  1  0  0  0  0
 14 26  1  6  0  0  0
 17 27  1  1  0  0  0
M  END
> <DATABASE_ID>
DBMET03370

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO4/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/h2-4,13-14,17,21-23H,1,5-10H2/t13?,14-,17+,18+,19-/m1/s1

> <INCHI_KEY>
HMWHERQFMBEHNG-DMOGFEGYSA-N

> <FORMULA>
C19H23NO4

> <MOLECULAR_WEIGHT>
329.396

> <EXACT_MASS>
329.162708225

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0008843206916438

> <JCHEM_AVERAGE_POLARIZABILITY>
34.58220771000935

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,5R,13R,17S)-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-triene-10,14,17-triol

> <ALOGPS_LOGP>
1.32

> <JCHEM_LOGP>
1.0421175438443802

> <ALOGPS_LOGS>
-1.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.49273161626523

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.144141563010836

> <JCHEM_PKA_STRONGEST_BASIC>
8.535695396356873

> <JCHEM_POLAR_SURFACE_AREA>
73.16000000000001

> <JCHEM_REFRACTIVITY>
89.61959999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,5R,13R,17S)-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-triene-10,14,17-triol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03370

> <NAME>
Naloxol

> <UNII>
K2SIX47W55

$$$$