2082
  -OEChem-10051719173D

 33 34  0     0  0  0  0  0  0999 V2000
   -4.1704   -0.1302   -1.2041 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4796    0.9561    0.1191 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4522   -0.9526    0.8414 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9632    1.0304   -0.7801 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5410   -0.8579    0.2397 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2561    0.7720   -0.2173 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1979    0.3115   -0.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1890   -0.8628   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4654   -0.4030   -0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5133    0.5795   -1.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7806   -1.8389    0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9731    0.2905   -0.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7579    0.6761    0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1078   -1.5914   -0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2362    0.3778    0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7446    1.0482    1.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3903    0.1450    0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7297    0.4497    0.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7722    1.5088   -1.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0562    1.9445   -1.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5126   -2.7655    0.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5896    1.7544    0.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1863    0.3225    1.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8566   -2.3491    0.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8310    0.7353   -0.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3998   -0.7035    0.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6289    2.1353    1.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8066    0.8270    1.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1995    0.6901    2.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3958    1.6898   -0.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6813    0.2906    1.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5016    1.1945    0.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9868   -0.4791    0.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 17  2  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 20  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  2  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 19  1  0  0  0  0
 11 14  2  0  0  0  0
 11 21  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00518

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCSC1=CC2=C(C=C1)N=C(NC(=O)OC)N2

> <INCHI_IDENTIFIER>
InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)

> <INCHI_KEY>
HXHWSAZORRCQMX-UHFFFAOYSA-N

> <FORMULA>
C12H15N3O2S

> <MOLECULAR_WEIGHT>
265.331

> <EXACT_MASS>
265.088497429

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0011825571243105802

> <JCHEM_AVERAGE_POLARIZABILITY>
29.29952651730075

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl N-[6-(propylsulfanyl)-1H-1,3-benzodiazol-2-yl]carbamate

> <ALOGPS_LOGP>
3.22

> <JCHEM_LOGP>
3.2045250309999993

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.942293907999737

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.513021589528856

> <JCHEM_PKA_STRONGEST_BASIC>
4.274294292080159

> <JCHEM_POLAR_SURFACE_AREA>
67.01

> <JCHEM_REFRACTIVITY>
73.00909999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$