5438
  -OEChem-10051720243D

 20 21  0     0  0  0  0  0  0999 V2000
   -0.5435    1.5064    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1157    1.3871   -0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5706    1.0658    0.0011 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.4283   -1.2622   -0.0019 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8184   -0.6884    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4058    0.0299    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9568    0.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5641   -1.0608    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0076   -1.4457    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8313   -0.0573   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2276   -0.7770   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2174    0.6066   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8881   -2.0935    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9782   -2.5313    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1617   -1.3276   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1559    1.1543   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5834    1.0161    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1304    1.9794    0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9121   -2.1329   -0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4410   -1.3238   -0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  2  0  0  0  0
  3 10  2  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 10  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
M  CHG  1   3   1
M  END
> <DATABASE_ID>
DB03876

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(=[NH2+])C1=CC2=C(S1)N=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C8H7N3S/c9-7(10)6-4-5-2-1-3-11-8(5)12-6/h1-4H,(H3,9,10)/p+1

> <INCHI_KEY>
GZEJMYFXZMUAEC-UHFFFAOYSA-O

> <FORMULA>
C8H8N3S

> <MOLECULAR_WEIGHT>
178.234

> <EXACT_MASS>
178.043892961

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9678326430182935

> <JCHEM_AVERAGE_POLARIZABILITY>
18.23930252118076

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[amino({thieno[2,3-b]pyridin-2-yl})methylidene]azanium

> <ALOGPS_LOGP>
-0.69

> <JCHEM_LOGP>
1.0519681346666665

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.478384419694178

> <JCHEM_POLAR_SURFACE_AREA>
64.5

> <JCHEM_REFRACTIVITY>
59.4504

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$