Mrv0541 07091309162D          

 22 26  0  0  0  0            999 V2000
    3.9720    3.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3629    1.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8761    1.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5748    1.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6722    1.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3217    0.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1785   -0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2453    0.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5425    0.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8411    0.9625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4353    0.1772    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1305    2.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1563    2.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0261    1.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3142    2.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9474    2.2817    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1532    1.4468    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8975   -0.4067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8784    3.2247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4707    3.1923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6071    2.7799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7709   -0.5708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  2  2  0  0  0  0
  7  6  1  0  0  0  0
  9  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  3  1  1  0  0  0
 11  8  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  9  2  0  0  0  0
 15 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 12  1  0  0  0  0
 17  6  1  0  0  0  0
 17 10  1  0  0  0  0
 17 14  1  6  0  0  0
 17 16  1  0  0  0  0
 18  7  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  2  0  0  0  0
 20  1  1  0  0  0  0
 20 13  1  0  0  0  0
 21 15  1  0  0  0  0
 16 21  1  1  0  0  0
 11 22  1  1  0  0  0
M  END
> <DATABASE_ID>
DBMET00420

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12CC3=C4C(O[C@@H]5C(=O)CC[C@H]1[C@]45CCN2)=C(OC)C=C3

> <INCHI_IDENTIFIER>
InChI=1S/C17H19NO3/c1-20-13-5-2-9-8-11-10-3-4-12(19)16-17(10,6-7-18-11)14(9)15(13)21-16/h2,5,10-11,16,18H,3-4,6-8H2,1H3/t10-,11+,16-,17-/m1/s1

> <INCHI_KEY>
JGORUXKMRLIJSV-ZWUPXRALSA-N

> <FORMULA>
C17H19NO3

> <MOLECULAR_WEIGHT>
285.3377

> <EXACT_MASS>
285.136493479

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9992574628173143

> <JCHEM_AVERAGE_POLARIZABILITY>
29.889738217313983

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,5S,13S,17S)-10-methoxy-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>
1.45

> <JCHEM_LOGP>
1.5772560303333336

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.3742886353552

> <JCHEM_PKA_STRONGEST_BASIC>
10.12895919316013

> <JCHEM_POLAR_SURFACE_AREA>
47.56

> <JCHEM_REFRACTIVITY>
77.44999999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.87e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00420

> <NAME>
norhydrocodone

> <UNII>
18NB5F1JT4

$$$$