Mrv1909 12152018172D          

 33 38  0  0  0  0            999 V2000
    9.5541    6.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2186    5.8031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7035    5.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3981    5.7169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0625    4.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2420    4.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7571    5.5444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9366    5.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6011    4.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0136    3.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4615    3.3769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7941    4.5330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1074    4.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2869    4.6057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9514    3.8520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0927    6.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9132    6.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  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  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 16 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 27 31  1  0  0  0  0
  7 32  1  0  0  0  0
 32 33  1  0  0  0  0
  4 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16253

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)N1CCN(CC2=CN=C(O2)C2=CC(=CC3=C2C=NN3)C2=CC=CC3=C2C=CN3)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C26H28N6O/c1-17(2)32-10-8-31(9-11-32)16-19-14-28-26(33-19)22-12-18(13-25-23(22)15-29-30-25)20-4-3-5-24-21(20)6-7-27-24/h3-7,12-15,17,27H,8-11,16H2,1-2H3,(H,29,30)

> <INCHI_KEY>
MCIDWGZGWVSZMK-UHFFFAOYSA-N

> <FORMULA>
C26H28N6O

> <MOLECULAR_WEIGHT>
440.551

> <EXACT_MASS>
440.232459546

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.867251959269703

> <JCHEM_AVERAGE_POLARIZABILITY>
50.15885479606793

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-(1H-indol-4-yl)-4-(5-{[4-(propan-2-yl)piperazin-1-yl]methyl}-1,3-oxazol-2-yl)-1H-indazole

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
3.4908571263333332

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.28958069076042

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.320098279676587

> <JCHEM_PKA_STRONGEST_BASIC>
7.815271016396854

> <JCHEM_POLAR_SURFACE_AREA>
76.98

> <JCHEM_REFRACTIVITY>
141.7445

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16253

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Nemiralisib

> <SYNONYMS>
Nemiralisib

$$$$