Mrv1909 12152018032D          

 30 35  0  0  0  0            999 V2000
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   -0.5146   -1.2337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -1.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7550   -1.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7550   -0.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -0.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2012    0.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4119    0.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4119    1.6178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1966    1.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6815    1.2053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1966    0.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3681   -0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4224   -2.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2070   -1.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6920   -2.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5170   -2.5436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2070   -3.2110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4224   -2.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7550   -3.4410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4620   -1.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9771   -0.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4620    0.2433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2466   -0.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9611    0.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6756   -0.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6756   -0.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900   -1.2491    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9611   -1.2491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2466   -0.8366    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
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  8 12  1  0  0  0  0
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 29 30  2  0  0  0  0
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 24 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16047

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C=C(C2=C1C=C1OCOC1=C2)C1=C(C(=O)NC1=O)C1=COC2=CC=C(F)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C22H13FN2O5/c1-25-7-13(11-5-17-18(6-15(11)25)30-9-29-17)19-20(22(27)24-21(19)26)14-8-28-16-3-2-10(23)4-12(14)16/h2-8H,9H2,1H3,(H,24,26,27)

> <INCHI_KEY>
FARXPFGGGGLENU-UHFFFAOYSA-N

> <FORMULA>
C22H13FN2O5

> <MOLECULAR_WEIGHT>
404.353

> <EXACT_MASS>
404.08084969

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0013832621759595344

> <JCHEM_AVERAGE_POLARIZABILITY>
39.41265161746544

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(5-fluoro-1-benzofuran-3-yl)-4-{5-methyl-2H,5H-[1,3]dioxolo[4,5-f]indol-7-yl}-2,5-dihydro-1H-pyrrole-2,5-dione

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
2.9477695289999994

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.858494307301882

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9798200468235527

> <JCHEM_POLAR_SURFACE_AREA>
82.7

> <JCHEM_REFRACTIVITY>
103.0632

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.52e-02 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>
DB16047

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Elraglusib

> <SYNONYMS>
1H-Pyrrole-2,5-dione, 3-(5-fluoro-3-benzofuranyl)-4-(5-methyl-5H-1,3-dioxolo(4,5-F)indol-7-yl)-; 3-(5-Fluoro-benzofuran-3-yl)-4-(5-methyl-5H-(1,3)dioxolo(4,5-F)indol-7-yl)-pyrrole-2,5-dione

$$$$