DT4
  Mrv0541 02241213352D          

 30 33  0  0  0  0            999 V2000
   -3.3565   -2.6510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6420   -2.2385    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2295   -2.9530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0545   -1.5241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9275   -1.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9275   -1.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2131   -0.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4986   -1.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4986   -1.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2131   -2.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2159   -0.5885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2159    0.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4986    0.6490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2832    0.3940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7681    1.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4986    1.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2832    1.7289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2159    1.8865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9304    1.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9304    0.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6448    1.8865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3593    1.4740    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0738    1.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7882    1.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7882    0.6490    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5027    0.2365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0738    0.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3593    0.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3593    2.0579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2939    0.9409    0.0000 H   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  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  2  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 22 28  1  0  0  0  0
 22 29  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 25 30  1  1  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07687

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(N)CC[C@@]([H])(CC1)NC1=NC2=NC=NN2C(NC2=CC=C(C=C2)S(N)(=O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H22N8O2S/c18-11-1-3-12(4-2-11)22-15-9-16(25-17(24-15)20-10-21-25)23-13-5-7-14(8-6-13)28(19,26)27/h5-12,23H,1-4,18H2,(H2,19,26,27)(H,20,21,22,24)/t11-,12-

> <INCHI_KEY>
LVRKQJAEQWVSCM-HAQNSBGRSA-N

> <FORMULA>
C17H22N8O2S

> <MOLECULAR_WEIGHT>
402.474

> <EXACT_MASS>
402.158642678

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9992981855719775

> <JCHEM_AVERAGE_POLARIZABILITY>
42.13286662707145

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(5-{[(1r,4r)-4-aminocyclohexyl]amino}-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzene-1-sulfonamide

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
0.27632624262577904

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.37798461704686

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.93275112477159

> <JCHEM_PKA_STRONGEST_BASIC>
10.277391289653913

> <JCHEM_POLAR_SURFACE_AREA>
153.32

> <JCHEM_REFRACTIVITY>
118.35079999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07687

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-({5-[(4-AMINOCYCLOHEXYL)AMINO][1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL}AMINO)BENZENESULFONAMIDE

$$$$