Mrv1909 05201914582D          

 28 32  0  0  1  0            999 V2000
   -0.0404   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    0.1576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8388    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388   -0.9224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.6674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2695   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0937   -1.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007   -1.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1556   -2.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6036   -3.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7966   -3.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5417   -2.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8585   -4.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6655   -4.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9205   -5.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3684   -5.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5615   -5.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3065   -4.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6234   -6.4147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4303   -6.5863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6853   -7.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1332   -7.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3263   -7.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0713   -7.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2644   -6.8563    0.0000 O   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
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  1  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 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
 10 15  1  0  0  0  0
 13 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
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 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
 22 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_ID>
DB15192

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C[C@H]2CCN([C@H]2C1)C1=CC=C(C=C1)C1=CC=C(C=C1)N1N=CC=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H24N4O/c1-25-15-19-12-14-26(22(19)16-25)20-8-4-17(5-9-20)18-6-10-21(11-7-18)27-23(28)3-2-13-24-27/h2-11,13,19,22H,12,14-16H2,1H3/t19-,22+/m1/s1

> <INCHI_KEY>
GNIRITULTPTAQW-KNQAVFIVSA-N

> <FORMULA>
C23H24N4O

> <MOLECULAR_WEIGHT>
372.472

> <EXACT_MASS>
372.195011409

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
42.52080608852432

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{4'-[(3aR,6aR)-5-methyl-octahydropyrrolo[3,4-b]pyrrol-1-yl]-[1,1'-biphenyl]-4-yl}-2,3-dihydropyridazin-3-one

> <ALOGPS_LOGP>
3.82

> <JCHEM_LOGP>
3.056568074666666

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.190965415755741

> <JCHEM_POLAR_SURFACE_AREA>
39.15

> <JCHEM_REFRACTIVITY>
113.4705

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB15192

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
ABT-288

$$$$