NU5
  Mrv0541 02241214002D          

 34 37  0  0  0  0            999 V2000
    2.6154   -1.1489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2029   -1.8634    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7904   -2.5779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9174   -2.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6318   -1.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3463   -2.2759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0608   -1.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7753   -2.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4897   -1.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2042   -2.2759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4884   -1.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7740   -1.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0595   -1.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0595   -0.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7740   -0.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4884   -0.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6550   -0.2134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6550    0.6116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3695    1.0241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3695    1.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6550    2.2616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4835    3.0686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3370    3.1548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6726    2.4012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0595    1.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0595    1.0241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0839    2.2616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7984    1.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5129    2.2616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2273    1.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9418    2.2616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9418    3.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2273    3.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5129    3.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  4  5  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
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 27  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 34  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08309

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H32N6O4S/c30-13-4-11-24-12-14-34(31,32)19-9-7-18(8-10-19)27-23-28-21-20(25-16-26-21)22(29-23)33-15-17-5-2-1-3-6-17/h7-10,16-17,24,30H,1-6,11-15H2,(H2,25,26,27,28,29)

> <INCHI_KEY>
AMFGILNPFBVREA-UHFFFAOYSA-N

> <FORMULA>
C23H32N6O4S

> <MOLECULAR_WEIGHT>
488.603

> <EXACT_MASS>
488.220574232

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.14289723567091095

> <JCHEM_AVERAGE_POLARIZABILITY>
52.98273115617366

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[2-(4-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}benzenesulfonyl)ethyl]amino}propan-1-ol

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
2.0402963782538523

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.139888564012317

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.007844623062748

> <JCHEM_PKA_STRONGEST_BASIC>
8.040910691763138

> <JCHEM_POLAR_SURFACE_AREA>
142.11999999999998

> <JCHEM_REFRACTIVITY>
129.92840000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08309

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-({2-[(4-{[6-(CYCLOHEXYLMETHOXY)-9H-PURIN-2-YL]AMINO}PHENYL)SULFONYL]ETHYL}AMINO)PROPAN-1-OL

$$$$