15942657
  -OEChem-10051721123D

 40 42  0     0  0  0  0  0  0999 V2000
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    0.2351    2.9628    0.8342 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3197   -2.1824    0.2697 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5808   -1.2132   -0.7582 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3880   -2.5461   -0.1322 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3034   -2.6180    0.7474 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8704    0.8535    0.0720 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2990    0.5081   -0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7399    0.3880   -0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4804    0.7397    0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7099    1.6986    0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4978   -0.5663   -0.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3202    1.8144    0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1084   -0.4506   -0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3420   -0.8546    0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5276    1.5150   -0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2307    0.3496   -0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7316   -0.9702    0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8328   -0.0970   -0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9170    1.3994   -0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5191    0.1569   -0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2437   -0.5203    0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6389    1.6887   -0.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0012    1.8083   -0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2266   -1.9347    0.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7449   -2.2282    0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2915    2.5513    0.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9121   -1.5014   -0.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4377   -1.3276   -0.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2065    1.7452    0.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1029    2.4969   -0.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3548   -3.5158    0.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 24  1  0  0  0  0
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 26 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07976

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC=CC(=C1)C1=CC=C(NC(=O)C2=C(SC=C2)C(O)=O)C(F)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H14FNO4S/c1-25-13-4-2-3-11(9-13)12-5-6-16(15(20)10-12)21-18(22)14-7-8-26-17(14)19(23)24/h2-10H,1H3,(H,21,22)(H,23,24)

> <INCHI_KEY>
GIUMGVUBDBDTDX-UHFFFAOYSA-N

> <FORMULA>
C19H14FNO4S

> <MOLECULAR_WEIGHT>
371.382

> <EXACT_MASS>
371.062756836

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9998527642164262

> <JCHEM_AVERAGE_POLARIZABILITY>
36.955675622630096

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-({3-fluoro-3'-methoxy-[1,1'-biphenyl]-4-yl}carbamoyl)thiophene-2-carboxylic acid

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
4.267850935333332

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.926313736909828

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.168426738246857

> <JCHEM_PKA_STRONGEST_BASIC>
-4.547256910745647

> <JCHEM_POLAR_SURFACE_AREA>
75.63

> <JCHEM_REFRACTIVITY>
97.55339999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.85e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$