2776424
  -OEChem-10051720563D

 21 22  0     0  0  0  0  0  0999 V2000
   -1.0149    0.9270   -0.5176 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6362   -1.2447   -0.2342 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2817    0.9580    0.6606 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1028   -0.2659   -0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3395   -0.1276   -0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4948    0.0075    0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5216   -1.4407    0.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9365   -1.3607    0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7119    0.3469   -0.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1019    1.2264    0.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5228    1.1310    0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9476   -0.1570   -0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118   -2.3258    0.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6204   -2.1689    0.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7332    1.0736   -1.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3492   -0.4899   -0.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5751    2.1542    0.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1990    1.9642    0.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9653   -0.5114   -0.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6985    1.7368    0.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2898    0.2833    1.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3  9  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07094

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FHYTVXBZSXZMGD-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$