67376769
  -OEChem-11161717043D

 39 42  0     0  0  0  0  0  0999 V2000
   -6.3689   -2.0816   -0.3123 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7282   -0.6518    1.7601 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0360    0.5508   -1.5177 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8381    3.6068    0.3647 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5485    3.4950    0.6725 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9449   -3.2572    2.3018 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8647    1.6590   -0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2604    1.5488   -0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6344    2.9537    0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2463    0.8082   -0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4961    1.3183    0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8333    2.7624   -0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9921    0.4101   -0.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6787    0.4940   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5677   -1.0084   -0.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5823    2.6318    0.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4562   -1.4719    0.7336 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2831   -1.8599   -1.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5831   -0.8863    0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9157    1.0781   -0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0600   -2.7869    0.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8870   -3.1748   -1.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7755   -3.6386   -0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7242   -1.6826    0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0568    0.2818   -0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9611   -1.0985   -0.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1186   -0.1951   -0.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8586    3.1044   -0.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9710    4.5645    0.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5245    3.0741    0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3635   -1.5088   -2.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6462   -1.3809    0.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0330    2.1442   -0.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6642   -3.8375   -2.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4651   -4.6653    0.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6361   -2.7561    0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0133    0.7492   -0.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6589   -4.2109    2.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1521   -2.6395    3.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 17  1  0  0  0  0
  3 13  2  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 29  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  2  0  0  0  0
  6 21  1  0  0  0  0
  6 38  1  0  0  0  0
  6 39  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 27  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 30  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 18 31  1  0  0  0  0
 19 24  1  0  0  0  0
 19 32  1  0  0  0  0
 20 25  2  0  0  0  0
 20 33  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
 24 26  2  0  0  0  0
 24 36  1  0  0  0  0
 25 26  1  0  0  0  0
 25 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01856

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=CC=CC(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C20H13ClFN3O/c21-13-6-4-11(5-7-13)12-8-15-16(10-25-20(15)24-9-12)19(26)14-2-1-3-17(23)18(14)22/h1-10H,23H2,(H,24,25)

> <INCHI_KEY>
MYRKSOXXJAAMHB-UHFFFAOYSA-N

> <FORMULA>
C20H13ClFN3O

> <MOLECULAR_WEIGHT>
365.79

> <EXACT_MASS>
365.0731179

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
37.32507052024489

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluoroaniline

> <ALOGPS_LOGP>
4.33

> <JCHEM_LOGP>
4.246196495

> <ALOGPS_LOGS>
-5.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.798674423813797

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.50571045966143

> <JCHEM_PKA_STRONGEST_BASIC>
2.5764011082899447

> <JCHEM_POLAR_SURFACE_AREA>
71.77000000000001

> <JCHEM_REFRACTIVITY>
100.37349999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.98e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluoroaniline

> <JCHEM_VEBER_RULE>
0

$$$$