Mrv1572004221604402D          

 23 23  0  0  0  0            999 V2000
   -3.6639   -0.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0124   -0.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0915    2.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6229    1.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9494   -0.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7575   -0.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0915    2.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2350   -0.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5205   -0.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7945   -1.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6229    0.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6229   -0.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0915    0.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0915   -0.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3374   -0.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8060    0.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8060   -0.8737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6149   -1.7669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3374    0.3638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9505   -1.0132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5205    0.3638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8060    1.6013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0160    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  5  1  0  0  0  0
  9  8  1  0  0  0  0
 11  4  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17  9  1  0  0  0  0
 17 14  1  0  0  0  0
 18 10  2  0  0  0  0
 19 11  1  0  0  0  0
 19 15  2  0  0  0  0
 20  6  1  0  0  0  0
 20 15  1  0  0  0  0
 20 18  1  0  0  0  0
 21 16  2  0  0  0  0
 22  7  1  0  0  0  0
 22 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM018202

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.CCCCNC1=C2C=NN(CC)C2=NC(C)=C1C(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C16H24N4O2.ClH/c1-5-8-9-17-14-12-10-18-20(6-2)15(12)19-11(4)13(14)16(21)22-7-3;/h10H,5-9H2,1-4H3,(H,17,19);1H

> <INCHI_KEY>
TUIXDPUEMQXVHO-UHFFFAOYSA-N

> <FORMULA>
C16H25ClN4O2

> <MOLECULAR_WEIGHT>
340.85

> <EXACT_MASS>
340.1666038

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
34.67877414813566

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 4-(butylamino)-1-ethyl-6-methyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate hydrochloride

> <ALOGPS_LOGP>
3.38

> <JCHEM_LOGP>
2.8649135663333327

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.718954580134583

> <JCHEM_POLAR_SURFACE_AREA>
69.04

> <JCHEM_REFRACTIVITY>
99.2662

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.75e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydrochloride tracazolate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Tracazolate hydrochloride

> <CAS>
NOCAS_45208

$$$$