DT2
  Mrv0541 02241213352D          

 27 30  0  0  0  0            999 V2000
   -4.5470   -2.8228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8326   -2.4103    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4201   -3.1247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2451   -1.6958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1181   -1.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1181   -1.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4036   -0.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6892   -1.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6892   -1.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4036   -2.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9747   -0.7603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9747    0.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6892    0.4772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4738    0.2223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9587    0.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6892    1.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4738    1.5572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9747    1.7147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2602    1.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2602    0.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4543    1.7147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1687    1.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8832    1.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977    1.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977    0.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8832    0.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1687    0.4772    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  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
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07686

> <DATABASE_NAME>
drugbank

> <SMILES>
NS(=O)(=O)C1=CC=C(NC2=CC(NC3CCCCC3)=NC3=NC=NN23)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H21N7O2S/c18-27(25,26)14-8-6-13(7-9-14)22-16-10-15(21-12-4-2-1-3-5-12)23-17-19-11-20-24(16)17/h6-12,22H,1-5H2,(H2,18,25,26)(H,19,20,21,23)

> <INCHI_KEY>
VPOGRVWIIVMWRI-UHFFFAOYSA-N

> <FORMULA>
C17H21N7O2S

> <MOLECULAR_WEIGHT>
387.459

> <EXACT_MASS>
387.147743641

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00017412385949113263

> <JCHEM_AVERAGE_POLARIZABILITY>
40.602258293321185

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
2.214306335

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.37925423200529

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.758776458618849

> <JCHEM_PKA_STRONGEST_BASIC>
0.06459376950478607

> <JCHEM_POLAR_SURFACE_AREA>
127.3

> <JCHEM_REFRACTIVITY>
115.0238

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07686

> <DRUG_GROUPS>
experimental

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

$$$$