Mrv1909 05201914322D          

 38 43  0  0  0  0            999 V2000
    2.7269    5.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9423    5.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3292    5.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7708    4.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9861    4.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3730    4.8113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8146    3.4523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0300    3.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1415    2.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9262    2.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5393    2.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3677    3.4945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5831    3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0977    1.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4846    0.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6561   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6561   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.6021    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0538    0.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8823    1.0736    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  2  0  0  0  0
  5  7  1  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
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  8 13  1  0  0  0  0
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 14 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14883

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)CC(=O)NC1=CC(=CN=C1)C1=CC2=C(NN=C2C2=NC3=C(C=NC=C3N2)C2=CC=CC(F)=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H24FN7O/c1-16(2)8-26(38)33-21-10-19(12-31-13-21)17-6-7-24-22(11-17)28(37-36-24)29-34-25-15-32-14-23(27(25)35-29)18-4-3-5-20(30)9-18/h3-7,9-16H,8H2,1-2H3,(H,33,38)(H,34,35)(H,36,37)

> <INCHI_KEY>
AQDWDWAYVBQMAM-UHFFFAOYSA-N

> <FORMULA>
C29H24FN7O

> <MOLECULAR_WEIGHT>
505.557

> <EXACT_MASS>
505.202636584

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
53.539766744578124

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(5-{3-[7-(3-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl}pyridin-3-yl)-3-methylbutanamide

> <ALOGPS_LOGP>
4.52

> <JCHEM_LOGP>
4.6648282283333335

> <ALOGPS_LOGS>
-5.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.319779068485255

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.455946826554252

> <JCHEM_PKA_STRONGEST_BASIC>
4.806134943652929

> <JCHEM_POLAR_SURFACE_AREA>
112.24000000000001

> <JCHEM_REFRACTIVITY>
154.52769999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.36e-03 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>
0

> <DRUGBANK_ID>
DB14883

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Lorecivivint

> <SYNONYMS>
Lorecivivint

$$$$