SB7
  Mrv0541 02241214092D          

 13 13  0  0  0  0            999 V2000
   -1.8925    1.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1780    0.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1780   -0.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8925   -0.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6070   -0.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6070    0.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4636   -0.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2509   -0.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9654   -0.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6798   -0.0331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6798    0.7919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3943   -0.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1088   -0.0331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  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 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08523

> <DATABASE_NAME>
drugbank

> <SMILES>
OCN(O)CCCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H15NO2/c12-9-11(13)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,12-13H,4,7-9H2

> <INCHI_KEY>
GELOPWXSYZDPJT-UHFFFAOYSA-N

> <FORMULA>
C10H15NO2

> <MOLECULAR_WEIGHT>
181.2316

> <EXACT_MASS>
181.110278729

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.0454399591774957e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
20.299785050925735

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[N-hydroxy-N-(3-phenylpropyl)amino]methanol

> <ALOGPS_LOGP>
0.88

> <JCHEM_LOGP>
1.3029756879999999

> <ALOGPS_LOGS>
-1.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.699286487853158

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.447307696455047

> <JCHEM_PKA_STRONGEST_BASIC>
0.18505184499168043

> <JCHEM_POLAR_SURFACE_AREA>
43.7

> <JCHEM_REFRACTIVITY>
51.5284

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08523

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[HYDROXY(3-PHENYLPROPYL)AMINO]METHANOL

$$$$