692
  Mrv0541 02241213162D          

 14 15  0  0  0  0            999 V2000
    2.0869    0.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3724    0.6653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6580    0.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0565    0.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0565    1.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7710    1.9028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4855    1.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4855    0.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7710    0.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7710   -0.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4384   -1.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1835   -1.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3585   -1.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1035   -1.0571    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  9  1  0  0  0  0
  5  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 14  1  0  0  0  0
 11 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07196

> <DATABASE_NAME>
drugbank

> <SMILES>
CNCC1=CC=CC=C1C1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C12H13NS/c1-13-9-10-5-2-3-6-11(10)12-7-4-8-14-12/h2-8,13H,9H2,1H3

> <INCHI_KEY>
MRKJJEJYTBOUTH-UHFFFAOYSA-N

> <FORMULA>
C12H13NS

> <MOLECULAR_WEIGHT>
203.303

> <EXACT_MASS>
203.076870111

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9976724781967474

> <JCHEM_AVERAGE_POLARIZABILITY>
22.779666788847877

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl({[2-(thiophen-2-yl)phenyl]methyl})amine

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
2.955968047333333

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.632094233969672

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
61.3321

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07196

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-methyl-1-(2-thiophen-2-ylphenyl)methanamine

$$$$