Mrv1909 12152018152D          

 29 33  0  0  1  0            999 V2000
    3.7097    1.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5382    1.0335    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0902    0.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6777   -0.2941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0133   -1.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8338   -1.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3187   -0.4665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1392   -0.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4747   -1.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9898   -1.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1693   -1.8877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8708   -0.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536   -0.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014   -1.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083   -1.4984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604   -0.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054   -0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  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
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  4 12  1  0  0  0  0
 13 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  2  0  0  0  0
 15 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
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  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
 21 26  1  0  0  0  0
 17 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 14 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16193

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@H]1CN(CC2=NC=CC=N2)C[C@H]1C1=CN2C(=NC=C2C(=O)N1)C1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C21H26N6O2/c1-14-10-26(13-19-22-5-2-6-23-19)11-16(14)17-12-27-18(21(28)25-17)9-24-20(27)15-3-7-29-8-4-15/h2,5-6,9,12,14-16H,3-4,7-8,10-11,13H2,1H3,(H,25,28)/t14-,16-/m1/s1

> <INCHI_KEY>
GWGNPYYVGANHRJ-GDBMZVCRSA-N

> <FORMULA>
C21H26N6O2

> <MOLECULAR_WEIGHT>
394.479

> <EXACT_MASS>
394.211724101

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.5433289973682651

> <JCHEM_AVERAGE_POLARIZABILITY>
42.66986167536613

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[(3S,4S)-4-methyl-1-[(pyrimidin-2-yl)methyl]pyrrolidin-3-yl]-3-(oxan-4-yl)-7H,8H-imidazo[1,5-a]pyrazin-8-one

> <ALOGPS_LOGP>
1.13

> <JCHEM_LOGP>
0.4488103243333333

> <ALOGPS_LOGS>
-2.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.685902662276849

> <JCHEM_PKA_STRONGEST_BASIC>
7.075470724013522

> <JCHEM_POLAR_SURFACE_AREA>
85.17000000000002

> <JCHEM_REFRACTIVITY>
110.26109999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-4-[(1E)-3-[4-(nitrooxy)butoxy]-3-oxoprop-1-en-1-yl]phenyl (4R)-4-[(1R,3aS,3bR,4S,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16193

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Tovinontrine

> <SYNONYMS>
6-((3S,4S)-4-METHYL-1-(2-PYRIMIDINYLMETHYL)-3-PYRROLIDINYL)-3-(TETRAHYDRO-2H-PYRAN-4-YL)IMIDAZO(1,5-A)PYRAZIN-8(7H)-ONE; 6-[(3S,4S-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-3-tetrahydropyran-4-yl-7H-imadazo[1,5-a]pyrazin-8-one; 6-[(3S,4S)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-3- tetrahydropyran-4-yl-7H-imidazo[1,5-a]pyrazin-8-one; IMIDAZO(1,5-A)PYRAZIN-8(7H)-ONE, 6-((3S,4S)-4-METHYL-1-(2-PYRIMIDINYLMETHYL)-3-PYRROLIDINYL)-3-(TETRAHYDRO-2H-PYRAN-4-YL)-

$$$$