Mrv0541 07041311592D          

 25 30  0  0  0  0            999 V2000
    0.6370   -1.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1762   -2.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3571    1.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7100    1.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5764    1.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8749    1.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3155    0.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1914   -0.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2656    0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0717   -1.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4473   -1.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5374    0.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1956    2.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1493    2.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4449    0.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0287    1.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3419    2.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9705    2.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1579    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8368    0.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9169   -0.4503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5160    3.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9191    3.2609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4096    0.2475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6352    2.7820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11 10  1  0  0  0  0
 12  3  1  0  0  0  0
 12  9  1  0  0  0  0
 13  4  1  0  0  0  0
 14  5  1  0  0  0  0
 15  9  1  0  0  0  0
 16 12  2  0  0  0  0
 17 13  2  0  0  0  0
 17 16  1  0  0  0  0
 18 14  1  0  0  0  0
 19  7  1  0  0  0  0
 19 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20  6  1  0  0  0  0
 20 15  1  0  0  0  0
 20 19  1  0  0  0  0
 21  8  1  0  0  0  0
 21 10  1  0  0  0  0
 21 15  1  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 24 20  1  0  0  0  0
 25 17  1  0  0  0  0
 25 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00760

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1CCC2(O)C3CC4=C5C(OC1C25CCN3CC1CC1)=C(O)C=C4

> <INCHI_IDENTIFIER>
InChI=1S/C20H25NO4/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/h3-4,11,14-15,18,22-24H,1-2,5-10H2

> <INCHI_KEY>
JLVNEHKORQFVQJ-UHFFFAOYSA-N

> <FORMULA>
C20H25NO4

> <MOLECULAR_WEIGHT>
343.4168

> <EXACT_MASS>
343.178358293

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9958473739663957

> <JCHEM_AVERAGE_POLARIZABILITY>
36.721220024410805

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(cyclopropylmethyl)-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>
1.50

> <JCHEM_LOGP>
0.8429297683981005

> <ALOGPS_LOGS>
-1.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.493941326270503

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.297444174299372

> <JCHEM_PKA_STRONGEST_BASIC>
9.466150006795335

> <JCHEM_POLAR_SURFACE_AREA>
73.16000000000001

> <JCHEM_REFRACTIVITY>
92.39889999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.48e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00760

> <NAME>
6-beta-naltrexol

$$$$