HNT
  Mrv0541 02241213432D          

 16 17  0  0  0  0            999 V2000
   -0.0008   -0.7524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7153   -0.3399    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8570    1.7226    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0008    0.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4281    0.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1426    0.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1426   -0.3399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4281   -0.7524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4298   -1.5774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4298   -0.7524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136   -0.3399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570    0.8976    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.5715    0.4851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136    0.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7153    0.4851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7153   -0.9238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  1  6  0  0  0
  2 15  1  0  0  0  0
  2 16  1  1  0  0  0
  3 12  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  2  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
M  CHG  2   3  -1  12   1
M  END
> <DATABASE_ID>
DB07906

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CO)CC2=CC=C(C=C2CN1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N2O3/c13-6-9-3-7-1-2-10(12(14)15)4-8(7)5-11-9/h1-2,4,9,11,13H,3,5-6H2/t9-/m1/s1

> <INCHI_KEY>
RNUCRXHRBPLYTA-SECBINFHSA-N

> <FORMULA>
C10H12N2O3

> <MOLECULAR_WEIGHT>
208.2139

> <EXACT_MASS>
208.08479226

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9161729161377528

> <JCHEM_AVERAGE_POLARIZABILITY>
20.736516524735737

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(3R)-7-nitro-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol

> <ALOGPS_LOGP>
0.43

> <JCHEM_LOGP>
0.8811323993333335

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.108653321286324

> <JCHEM_PKA_STRONGEST_BASIC>
8.038591991157144

> <JCHEM_POLAR_SURFACE_AREA>
75.39999999999999

> <JCHEM_REFRACTIVITY>
54.8986

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07906

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[(3R)-7-NITRO-1,2,3,4-TETRAHYDROISOQUINOLIN-3-YL]METHANOL

$$$$