11560856
  -OEChem-10051720543D

 47 50  0     0  0  0  0  0  0999 V2000
   -3.0661    3.4521    0.4703 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6940   -0.5754    1.9826 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4184    1.1096    0.9774 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1333   -1.7836   -1.1068 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4679   -1.2845   -0.4348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6372   -2.1999    0.3765 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1262   -0.8852   -1.5763 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9424    1.0095   -0.4408 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0864    0.2958   -0.9629 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0962   -0.6038    0.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2992    0.4537    0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9615   -1.2042   -0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2714   -1.2754    1.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0827    1.0852    0.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2256   -2.2523    1.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4134    0.2193   -1.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4301    0.8256   -1.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5605    0.0071   -0.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4066    1.0346   -0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4260    2.2785    0.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4317   -0.1329    0.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0779    2.2531    0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0836   -0.1583    0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3340    0.1384   -1.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1673   -0.5592   -1.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7000    0.8429    0.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4612   -1.0221   -0.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7878   -0.1092   -0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7625    0.6456    1.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5235   -1.2194    0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6742   -0.3856    1.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7582   -1.0711    2.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3323   -2.8033   -0.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2082    1.2933   -1.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6999   -0.0990   -2.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6472   -2.9791    2.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8506    1.6410   -1.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9444   -1.0680    0.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5632    3.1905   -0.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6329   -1.1390    0.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4504    0.4165   -3.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3682    1.9175   -0.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9938    1.6473    0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3519   -1.6783   -1.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2332    1.2963   -1.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8797    1.2942    2.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2331   -2.0226   -0.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 31  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  4 25  2  0  0  0  0
  5 28  2  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 33  1  0  0  0  0
  7 12  2  0  0  0  0
  7 24  1  0  0  0  0
  8 19  1  0  0  0  0
  8 28  1  0  0  0  0
  8 42  1  0  0  0  0
  9 25  1  0  0  0  0
  9 28  1  0  0  0  0
  9 45  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 17  1  0  0  0  0
 13 15  2  0  0  0  0
 13 32  1  0  0  0  0
 14 20  2  0  0  0  0
 14 21  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  1  0  0  0  0
 16 25  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 24  2  0  0  0  0
 17 37  1  0  0  0  0
 18 26  2  0  0  0  0
 18 27  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 26 29  1  0  0  0  0
 26 43  1  0  0  0  0
 27 30  2  0  0  0  0
 27 44  1  0  0  0  0
 29 31  2  0  0  0  0
 29 46  1  0  0  0  0
 30 31  1  0  0  0  0
 30 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06997

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
FC1=CC=C(CC(=O)NC(=O)NC2=CC(F)=C(OC3=CC=NC4=C3C=CN4)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H16F2N4O3/c23-14-3-1-13(2-4-14)11-20(29)28-22(30)27-15-5-6-19(17(24)12-15)31-18-8-10-26-21-16(18)7-9-25-21/h1-10,12H,11H2,(H,25,26)(H2,27,28,29,30)

> <INCHI_KEY>
BMPOCDJEXAXXEZ-UHFFFAOYSA-N

> <FORMULA>
C22H16F2N4O3

> <MOLECULAR_WEIGHT>
422.3842

> <EXACT_MASS>
422.119046808

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0012648373238623998

> <JCHEM_AVERAGE_POLARIZABILITY>
39.89858945716316

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(3-fluoro-4-{1H-pyrrolo[2,3-b]pyridin-4-yloxy}phenyl)-3-[2-(4-fluorophenyl)acetyl]urea

> <ALOGPS_LOGP>
3.99

> <JCHEM_LOGP>
3.7346014516666663

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.119211535868782

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.31918078102278

> <JCHEM_PKA_STRONGEST_BASIC>
4.118790717429097

> <JCHEM_POLAR_SURFACE_AREA>
96.11000000000001

> <JCHEM_REFRACTIVITY>
109.4413

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$