44582816
  -OEChem-12152013033D

 43 48  0     0  0  0  0  0  0999 V2000
    2.1263    2.9621   -3.1049 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4580    0.5333    2.5674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9508    1.0619    0.7540 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8288    2.0242    2.2414 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7837   -4.2448   -0.7656 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8110   -1.9733    1.8115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6977   -0.8973   -2.3823 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016   -3.4454    0.5794 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2637   -1.4195   -0.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3938   -0.7945   -0.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2827   -0.4752   -1.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9346   -1.9364   -0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8281   -1.2671    0.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4801   -1.4681   -2.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7376   -0.4734    1.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5170    0.1568   -0.9966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8470    0.1572    0.9858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9587    0.1501    1.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8103    0.4515    0.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3643   -3.3553   -0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8508   -2.2384    1.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9195    1.2743    0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2731   -0.7630   -3.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053    2.3974    0.9330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7940    0.6663    2.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7194    1.1101    2.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9956    1.4600   -1.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9617    3.7087    0.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0538    2.7676   -1.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0369    3.8701   -0.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1316   -1.8599   -2.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0863   -0.7083    1.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1933    0.3975   -1.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2222   -1.3046   -3.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4282    0.2999   -3.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5913   -1.1847   -4.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0226   -4.3029    0.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7313    0.2205    3.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7427    2.1568    2.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5260    0.5670    2.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0155    0.6168   -1.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9480    4.5587    1.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0830    4.8725   -1.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 18  1  0  0  0  0
  2 26  1  0  0  0  0
  3 19  1  0  0  0  0
  3 26  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 20  2  0  0  0  0
  6 21  2  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 23  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 37  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  2  0  0  0  0
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 10 15  2  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
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 13 17  1  0  0  0  0
 13 21  1  0  0  0  0
 14 31  1  0  0  0  0
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 16 19  1  0  0  0  0
 16 33  1  0  0  0  0
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 17 25  2  0  0  0  0
 18 19  2  0  0  0  0
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 23 36  1  0  0  0  0
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 25 38  1  0  0  0  0
 26 39  1  0  0  0  0
 26 40  1  0  0  0  0
 27 29  2  0  0  0  0
 27 41  1  0  0  0  0
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 28 42  1  0  0  0  0
 29 30  1  0  0  0  0
 30 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16047

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FARXPFGGGGLENU-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$