Mrv0541 06191311002D          

 21 25  0  0  0  0            999 V2000
    6.0225   -1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3080   -1.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3080   -0.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7370   -1.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7370   -0.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0225    0.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4514   -1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4514   -2.3650    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7370   -2.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0225   -2.3650    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3080   -2.7775    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3080   -3.6025    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0225   -4.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7370   -3.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4830   -0.3025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0705   -1.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8955   -1.8420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5936   -4.0150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1659   -2.7775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7534   -2.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9284   -2.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  3  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  1  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
  2 17  1  0  0  0  0
 11 17  1  6  0  0  0
 12 18  1  6  0  0  0
  8 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 10 21  1  1  0  0  0
M  END
> <DATABASE_ID>
DBMET00340

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=C2C[C@H]3NCC[C@@]45[C@@H](OC1=C24)[C@@H](O)C=CC35

> <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/h2-5,10-12,16,18-19H,6-8H2,1H3/t10?,11-,12+,16+,17+/m1/s1

> <INCHI_KEY>
HKOIXWVRNLGFOR-KUYPYUECSA-N

> <FORMULA>
C17H19NO3

> <MOLECULAR_WEIGHT>
285.3377

> <EXACT_MASS>
285.136493479

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9991452285628096

> <JCHEM_AVERAGE_POLARIZABILITY>
29.86056789887572

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,5R,13R,14S)-10-methoxy-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7,9,11(18),15-tetraen-14-ol

> <ALOGPS_LOGP>
0.99

> <JCHEM_LOGP>
0.9599033456666661

> <ALOGPS_LOGS>
-2.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.782815528826657

> <JCHEM_PKA_STRONGEST_BASIC>
10.067862464745385

> <JCHEM_POLAR_SURFACE_AREA>
50.72

> <JCHEM_REFRACTIVITY>
79.30999999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00340

> <NAME>
norcodeine

> <UNII>
32W9P3T4ML

$$$$