BAS
  Mrv0541 02241213262D          

 13 13  0  0  0  0            999 V2000
   -0.7527    1.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4672    2.1197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7527    0.8822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0382    0.4697    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6762    0.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3907    0.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0382   -0.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6762   -0.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6762   -1.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0382   -2.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7527   -1.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7527   -0.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0382    1.0536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  1  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07436

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](CC)(NC=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H13NO/c1-2-10(11-8-12)9-6-4-3-5-7-9/h3-8,10H,2H2,1H3,(H,11,12)/t10-/m1/s1

> <INCHI_KEY>
UERJGKDKJBSKQN-SNVBAGLBSA-N

> <FORMULA>
C10H13NO

> <MOLECULAR_WEIGHT>
163.2163

> <EXACT_MASS>
163.099714043

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
5.966675132424916e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
18.211955886218966

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(1R)-1-phenylpropyl]formamide

> <ALOGPS_LOGP>
2.03

> <JCHEM_LOGP>
1.8082595666666668

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.143941929869012

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1749268199828529

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
48.42750000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07436

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(1-PHENYL-PROPYL)-FORMAMIDE

$$$$