492
  Mrv0541 02241213112D          

 12 13  0  0  0  0            999 V2000
   -1.4181    2.1558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7036    1.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7036    0.9183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0362    0.4333    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2911   -0.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1161   -0.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3710    0.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1938   -1.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0611   -1.8033    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6063   -2.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2738   -1.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0188   -1.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5  8  1  0  0  0  0
  6  5  2  0  0  0  0
  6  7  1  0  0  0  0
  7  3  2  0  0  0  0
  8 12  2  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07094

> <DATABASE_NAME>
drugbank

> <SMILES>
NCC1=CC=C(S1)C1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C9H9NS2/c10-6-7-3-4-9(12-7)8-2-1-5-11-8/h1-5H,6,10H2

> <INCHI_KEY>
FHYTVXBZSXZMGD-UHFFFAOYSA-N

> <FORMULA>
C9H9NS2

> <MOLECULAR_WEIGHT>
195.304

> <EXACT_MASS>
195.017640673

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9734984938716273

> <JCHEM_AVERAGE_POLARIZABILITY>
20.938610185155028

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{[2,2'-bithiophen]-5-yl}methanamine

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
2.4329751133333333

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.565064727570125

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
53.2315

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07094

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(2,2'-bithiophen-5-yl)methanamine

$$$$