Mrv0541 11161312512D          

 19 20  0  0  0  0            999 V2000
   14.6025  -11.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9013  -11.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3038  -11.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9013  -10.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3038  -10.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9013  -12.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1588  -10.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0050  -11.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3038  -12.2512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9013   -9.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3038   -9.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1588  -12.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4574  -11.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6025   -9.3225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4574  -12.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6025   -8.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7563  -11.0137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7475  -11.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7327  -12.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
  1  2  1  0  0  0  0
  8 18  1  0  0  0  0
 15 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01297

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC(=O)C1(CCN(C)CC1)C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H21NO3/c1-3-14(19)15(6-8-16(2)9-7-15)11-4-5-12(17)13(18)10-11/h4-5,10,17-18H,3,6-9H2,1-2H3

> <INCHI_KEY>
MDTMDEIAXKFDTH-UHFFFAOYSA-N

> <FORMULA>
C15H21NO3

> <MOLECULAR_WEIGHT>
263.3321

> <EXACT_MASS>
263.152143543

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9097482938550809

> <JCHEM_AVERAGE_POLARIZABILITY>
29.10014565676636

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[4-(3,4-dihydroxyphenyl)-1-methylpiperidin-4-yl]propan-1-one

> <ALOGPS_LOGP>
1.22

> <JCHEM_LOGP>
2.1322902702253965

> <ALOGPS_LOGS>
-1.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.706149560199895

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.29641068663902

> <JCHEM_PKA_STRONGEST_BASIC>
8.020084797228252

> <JCHEM_POLAR_SURFACE_AREA>
60.77000000000001

> <JCHEM_REFRACTIVITY>
75.10580000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01297

> <NAME>
Dihydroxy ketobemidone

$$$$