448238
  -OEChem-10051719423D

 50 53  0     1  0  0  0  0  0999 V2000
    0.2822    3.7497    2.2841 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9289   -1.3712    1.9046 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3416   -4.1729    1.4112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1281   -0.2083    0.8241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4058    2.9171    0.1174 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1125    1.3383   -1.7135 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2839   -3.0108    1.9363 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6156   -0.4556   -0.5499 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2879   -0.0537   -0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9808   -1.2705    0.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    1.2708    0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4424    2.1247   -0.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9285   -2.0973    0.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0245    0.0202   -1.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2193   -1.9536   -0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8739   -1.8519    1.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1702    1.8269    1.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1124   -3.2376    1.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2666    3.5125   -0.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8129    1.8183   -2.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3680   -1.2765   -0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4610   -1.1393   -0.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1773   -2.4918   -1.8431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9862    3.2134    1.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7335    0.1209    0.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5268    4.0414    0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1009    0.7757    0.9494 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4117   -1.6783   -2.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2700   -2.3546   -2.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3832    1.8944   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4909   -0.7539   -1.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7411    1.1959    1.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6847    4.1626   -1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6700   -3.6283    2.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6032    2.4994   -2.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2508    0.9739   -3.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0956    2.3349   -3.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3791   -0.8661    0.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7055   -3.0216   -2.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9477    0.8666    0.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6289   -0.6672    1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3715    5.1155    0.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3874   -0.4059   -1.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1490    1.1738    1.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2564   -1.5782   -2.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2318   -2.7742   -3.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3763    2.3248    0.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3645    1.5510   -1.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1058   -0.5553   -0.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4754    3.2435    1.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 16  2  0  0  0  0
  3 18  2  0  0  0  0
  4 27  1  0  0  0  0
  4 49  1  0  0  0  0
  5 30  1  0  0  0  0
  5 50  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  6 20  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  0  0  0  0
  7 34  1  0  0  0  0
  8 22  1  0  0  0  0
  8 25  1  0  0  0  0
  8 43  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 11 17  1  0  0  0  0
 12 19  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 31  1  0  0  0  0
 15 21  2  0  0  0  0
 15 23  1  0  0  0  0
 17 24  2  0  0  0  0
 17 32  1  0  0  0  0
 19 26  2  0  0  0  0
 19 33  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  1  0  0  0  0
 21 38  1  0  0  0  0
 22 28  2  0  0  0  0
 23 29  2  0  0  0  0
 23 39  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
 27 30  1  0  0  0  0
 27 44  1  0  0  0  0
 28 29  1  0  0  0  0
 28 45  1  0  0  0  0
 29 46  1  0  0  0  0
 30 47  1  0  0  0  0
 30 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01772

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](O)(CO)CNC1=CC=CC(=C1)C1=C(C(=O)NC1=O)C1=CN(C)C2=CC=C(F)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C22H20FN3O4/c1-26-10-17(16-8-13(23)5-6-18(16)26)20-19(21(29)25-22(20)30)12-3-2-4-14(7-12)24-9-15(28)11-27/h2-8,10,15,24,27-28H,9,11H2,1H3,(H,25,29,30)/t15-/m0/s1

> <INCHI_KEY>
RPGZQOOZHIEPJW-HNNXBMFYSA-N

> <FORMULA>
C22H20FN3O4

> <MOLECULAR_WEIGHT>
409.4103

> <EXACT_MASS>
409.143784348

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.000851139361302165

> <JCHEM_AVERAGE_POLARIZABILITY>
42.09322868140136

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(3-{[(2S)-2,3-dihydroxypropyl]amino}phenyl)-4-(5-fluoro-1-methyl-1H-indol-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dione

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
1.317753834

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.99380911035626

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.86977299897678

> <JCHEM_PKA_STRONGEST_BASIC>
3.696409417082053

> <JCHEM_POLAR_SURFACE_AREA>
103.59

> <JCHEM_REFRACTIVITY>
110.90379999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$