4SP
  Mrv0541 02241213132D          

 28 31  0  0  0  0            999 V2000
    1.0102    0.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6883    0.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4187   -1.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4187   -2.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2958   -2.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2958   -3.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4187   -4.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1332   -3.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1332   -2.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0102    3.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7247    3.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4392    3.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4392    2.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7247    5.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0102   -0.0714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2958   -0.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2958   -1.3089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4187   -0.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2033   -0.3264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2033    1.0085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4187    0.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2958    1.1661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7247    1.1661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7247    1.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0102    2.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7247    4.4661    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5497    4.4661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8997    4.4661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2 19  2  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  2  0  0  0  0
 13 24  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 26 27  2  0  0  0  0
 26 28  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07126

> <DATABASE_NAME>
drugbank

> <SMILES>
NS(=O)(=O)C1=CC=C(NC2=NC(OCC3CCCCC3)=C3N=CNC3=N2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H22N6O3S/c19-28(25,26)14-8-6-13(7-9-14)22-18-23-16-15(20-11-21-16)17(24-18)27-10-12-4-2-1-3-5-12/h6-9,11-12H,1-5,10H2,(H2,19,25,26)(H2,20,21,22,23,24)

> <INCHI_KEY>
OWXORKPNCHJYOF-UHFFFAOYSA-N

> <FORMULA>
C18H22N6O3S

> <MOLECULAR_WEIGHT>
402.471

> <EXACT_MASS>
402.14740929

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.011446844658692945

> <JCHEM_AVERAGE_POLARIZABILITY>
42.23627007010354

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}benzene-1-sulfonamide

> <ALOGPS_LOGP>
3.29

> <JCHEM_LOGP>
2.9792677936666663

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.6950677976153

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.943533952275391

> <JCHEM_PKA_STRONGEST_BASIC>
2.3433247300129803

> <JCHEM_POLAR_SURFACE_AREA>
135.88

> <JCHEM_REFRACTIVITY>
104.6972

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07126

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
O6-CYCLOHEXYLMETHOXY-2-(4'-SULPHAMOYLANILINO) PURINE

$$$$