15135972
  -OEChem-10061700343D

 39 42  0     1  0  0  0  0  0999 V2000
   -1.2035   -1.8373   -2.2653 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8302    2.0628   -0.2137 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9695    4.4551    1.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3413   -0.5359    0.0548 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1251   -2.0402    1.1362 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3127   -2.4952    0.3557 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1281   -1.7309   -0.4419 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0496    0.3095    0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3818    0.4659    0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6490   -0.9707    0.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2780    2.6385    0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2657   -1.7649    0.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5725    1.6093    0.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2219   -2.0831    1.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0061    4.0881    0.1401 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5559   -0.5575   -0.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0653   -1.0505    0.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5463    4.5436   -1.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1301    0.5209   -1.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4062   -1.4332   -1.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0577   -0.7300    1.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7486   -1.4959   -1.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4000   -0.7927    0.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7454   -1.1756   -0.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6109    1.7767    0.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3988   -3.0951    2.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3066   -1.4166    2.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8967    4.6710    0.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4914    4.0398   -1.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1656    4.3324   -2.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7551    5.6188   -1.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4808    1.3602   -0.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0128    0.1407   -1.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4381    0.8584   -2.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8021   -0.4325    2.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5744    4.2650    2.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0347   -1.7924   -2.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1762   -0.5437    1.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7906   -1.2243   -0.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3 15  1  0  0  0  0
  3 36  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 16  1  0  0  0  0
  5 10  2  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7 16  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
 10 17  1  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 18  1  0  0  0  0
 15 28  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 35  1  0  0  0  0
 22 24  1  0  0  0  0
 22 37  1  0  0  0  0
 23 24  2  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01525

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(O)C1=CC2=C(S1)N1C(C)=NN=C1CN=C2C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C17H15ClN4OS/c1-9(23)14-7-12-16(11-5-3-4-6-13(11)18)19-8-15-21-20-10(2)22(15)17(12)24-14/h3-7,9,23H,8H2,1-2H3

> <INCHI_KEY>
YRJXUAYHZCDGDO-UHFFFAOYSA-N

> <FORMULA>
C17H15ClN4OS

> <MOLECULAR_WEIGHT>
358.84

> <EXACT_MASS>
358.06551

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
36.38660808734203

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-4-yl]ethan-1-ol

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
2.751255025666666

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.492879111315716

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.29846724303857

> <JCHEM_PKA_STRONGEST_BASIC>
4.451701896852214

> <JCHEM_POLAR_SURFACE_AREA>
63.3

> <JCHEM_REFRACTIVITY>
106.1635

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-4-yl]ethanol

> <JCHEM_VEBER_RULE>
0

$$$$