Mrv1909 05102100372D          

 34 38  0  0  1  0            999 V2000
   -1.4052    1.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0760    1.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0816    2.3691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8679    2.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1282    3.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5804    4.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9364    3.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3483    1.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1681    1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4985    1.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0090    0.4361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1892    0.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8588    1.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4859    0.2427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6539    1.4045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0167    0.9241    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1248    0.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4220   -0.5061    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2459   -0.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7263    0.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5014    1.0009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5267    0.5590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1974    0.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8320   -1.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7350   -1.7564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4864   -1.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1571   -1.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0765   -2.7171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7472   -3.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6666   -4.0184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4986   -2.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3251   -3.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6544   -2.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7405    1.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  4  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 13  8  1  0  0  0  0
  2 13  1  0  0  0  0
  1 14  2  0  0  0  0
  1 15  1  0  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 18 22  1  6  0  0  0
 21 22  1  6  0  0  0
 22 23  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
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 32 28  1  0  0  0  0
 33 32  1  0  0  0  0
 25 33  1  0  0  0  0
 34 21  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05905

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)N1N=C(C(=O)N[C@@H]2C[C@@H]3CC[C@H](C2)N3CCN2CCN(CC2)C(C)=O)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C26H38N6O2/c1-18(2)32-24-7-5-4-6-23(24)25(28-32)26(34)27-20-16-21-8-9-22(17-20)31(21)15-12-29-10-13-30(14-11-29)19(3)33/h4-7,18,20-22H,8-17H2,1-3H3,(H,27,34)/t20-,21+,22-

> <INCHI_KEY>
ZQMXTDPQEHZTBG-KOUNCHBCSA-N

> <FORMULA>
C26H38N6O2

> <MOLECULAR_WEIGHT>
466.63

> <EXACT_MASS>
466.305624488

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.155973057756974

> <JCHEM_AVERAGE_POLARIZABILITY>
53.82048569181447

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(1R,3S,5S)-8-[2-(4-acetylpiperazin-1-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-(propan-2-yl)-1H-indazole-3-carboxamide

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
1.2983295916666644

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.727217078070607

> <JCHEM_PKA_STRONGEST_BASIC>
8.901525503265653

> <JCHEM_POLAR_SURFACE_AREA>
73.71000000000001

> <JCHEM_REFRACTIVITY>
144.73249999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(1R,3S,5S)-8-[2-(4-acetylpiperazin-1-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-isopropylindazole-3-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05905

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
TD-2749

$$$$