44115
  -OEChem-06102216083D

 39 40  0     0  0  0  0  0  0999 V2000
   -4.0382   -4.4833    0.4303 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8623    3.1971   -0.7311 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3146    2.2456    0.8364 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8667   -0.9013   -1.0438 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0297   -0.0723   -0.3657 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0495    0.1095    1.0133 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0935   -1.3031   -0.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6031   -1.4102   -0.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2309    0.0717   -0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8701   -0.6241    0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7758    1.4645   -0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1764   -1.0598   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0284    2.4664    0.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0744    1.6712   -0.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8020   -1.5578   -1.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4066   -1.5854    1.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3495   -0.5030   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4972    3.7551    0.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6002    2.9599   -0.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6926   -2.6229   -0.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2970   -2.6505    1.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8116    4.0019    0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9401   -3.1692    0.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4981   -2.3080   -0.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2379   -0.7411   -1.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4640   -1.9987    0.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1249   -1.9389   -1.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4904    0.3876    0.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7576   -1.1949    1.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7214    0.8989   -0.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6106   -1.1414   -2.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9085   -1.1860    2.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1115    4.5714    0.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1853   -3.0177   -1.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4799   -3.0662    2.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2213    5.0051    0.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4699    1.2941    0.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0505    0.2587    0.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5996    0.4315    1.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 19  1  0  0  0  0
  3 13  1  0  0  0  0
  3 37  1  0  0  0  0
  4 17  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 17  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 10  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 17  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 14 30  1  0  0  0  0
 15 20  1  0  0  0  0
 15 31  1  0  0  0  0
 16 21  2  0  0  0  0
 16 32  1  0  0  0  0
 18 22  2  0  0  0  0
 18 33  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 34  1  0  0  0  0
 21 23  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00837

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=N)CCCN=C(C1=CC=C(Cl)C=C1)C1=C(O)C=CC(F)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H16ClFN2O2/c18-12-5-3-11(4-6-12)17(21-9-1-2-16(20)23)14-10-13(19)7-8-15(14)22/h3-8,10,22H,1-2,9H2,(H2,20,23)

> <INCHI_KEY>
IBALRBWGSVJPAP-UHFFFAOYSA-N

> <FORMULA>
C17H16ClFN2O2

> <MOLECULAR_WEIGHT>
334.78

> <EXACT_MASS>
334.0884336

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0768195344130578

> <JCHEM_AVERAGE_POLARIZABILITY>
33.52989916535435

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[(4-chlorophenyl)(5-fluoro-2-hydroxyphenyl)methylidene]amino}butanimidic acid

> <JCHEM_LOGP>
1.4651466856363964

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.500296354097761

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.0797697551379473

> <JCHEM_PKA_STRONGEST_BASIC>
12.000928115294375

> <JCHEM_POLAR_SURFACE_AREA>
76.67

> <JCHEM_REFRACTIVITY>
98.8872

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-{[(4-chlorophenyl)(5-fluoro-2-hydroxyphenyl)methylidene]amino}butanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$