Mrv1909 08102017232D          

 31 36  0  0  0  0            999 V2000
    6.0176    9.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3031    8.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2168    8.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4099    7.9526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9974    7.2381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1724    7.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7599    7.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1724    8.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7599    9.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9974    8.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5494    9.2802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7599    6.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1724    5.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7599    5.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1724    4.3803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9349    5.0946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5224    4.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974    4.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2849    5.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974    5.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5224    5.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9349    6.5237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2849    3.6658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974    2.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2849    2.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401    2.2368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526    2.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6671    2.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6671    3.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401    3.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526    1.5223    0.0000 O   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  2  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 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
  2 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  2  0  0  0  0
 12 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 23 30  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03205

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CN2N=C(C=C(C)C2=N1)C1=CC(=O)N2C=C(C=CC2=N1)N1CCN(O)C2(CC2)C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H23N7O2/c1-14-9-18(25-28-11-15(2)23-21(14)28)17-10-20(30)27-12-16(3-4-19(27)24-17)26-7-8-29(31)22(13-26)5-6-22/h3-4,9-12,31H,5-8,13H2,1-2H3

> <INCHI_KEY>
QDCCRWMQPQCJSO-UHFFFAOYSA-N

> <FORMULA>
C22H23N7O2

> <MOLECULAR_WEIGHT>
417.473

> <EXACT_MASS>
417.191323009

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00021407021757778754

> <JCHEM_AVERAGE_POLARIZABILITY>
45.8747942077723

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{2,8-dimethylimidazo[1,2-b]pyridazin-6-yl}-7-{4-hydroxy-4,7-diazaspiro[2.5]octan-7-yl}-4H-pyrido[1,2-a]pyrimidin-4-one

> <ALOGPS_LOGP>
1.29

> <JCHEM_LOGP>
0.7973304930000001

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.06018670521612

> <JCHEM_PKA_STRONGEST_BASIC>
3.3564629643155977

> <JCHEM_POLAR_SURFACE_AREA>
89.57000000000001

> <JCHEM_REFRACTIVITY>
128.82839999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.65e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03205

> <NAME>
Risdiplam M1 metabolite

> <UNII>
E6T3FVS2CW

$$$$