9903786
  -OEChem-10112215063D

 29 30  0     0  0  0  0  0  0999 V2000
   -0.5118    1.0990   -0.0014 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0333    0.4814    0.0035 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8423   -2.0395    0.0161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4752    3.0451   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1193    0.7727   -0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1790   -3.5833   -0.0044 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6863    2.4787    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5127   -0.2738   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6101   -1.2236   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9419   -0.0781   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2036   -1.4514   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9165    0.1195   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6343    0.0168   -1.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6317    0.0165    1.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6137   -2.2569   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0164    0.2059   -1.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0138    0.2054    1.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7061    0.3000    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3324    2.1656   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2832   -2.4186   -0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1124   -0.0554   -2.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1078   -0.0560    2.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9467    0.1825   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5558    0.2796   -2.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5512    0.2786    2.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2040   -3.8598   -0.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8548   -4.3405    0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0016    3.4430    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4000    1.7579    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2 18  1  0  0  0  0
  3 15  2  0  0  0  0
  4 19  2  0  0  0  0
  5 12  1  0  0  0  0
  5 19  1  0  0  0  0
  5 23  1  0  0  0  0
  6 15  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 19  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 15  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 20  1  0  0  0  0
 13 16  1  0  0  0  0
 13 21  1  0  0  0  0
 14 17  2  0  0  0  0
 14 22  1  0  0  0  0
 16 18  2  0  0  0  0
 16 24  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17058

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(=O)NC1=C(C=C(S1)C1=CC=C(F)C=C1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H10FN3O2S/c13-7-3-1-6(2-4-7)9-5-8(10(14)17)11(19-9)16-12(15)18/h1-5H,(H2,14,17)(H3,15,16,18)

> <INCHI_KEY>
SAYGKHKXGCPTLX-UHFFFAOYSA-N

> <FORMULA>
C12H10FN3O2S

> <MOLECULAR_WEIGHT>
279.29

> <EXACT_MASS>
279.047775911

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00026021016022067975

> <JCHEM_AVERAGE_POLARIZABILITY>
26.549214648855685

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(carbamoylamino)-5-(4-fluorophenyl)thiophene-3-carboxamide

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
2.1111222536666667

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.22140697764264

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.584653976570564

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2655210010347535

> <JCHEM_POLAR_SURFACE_AREA>
98.21000000000001

> <JCHEM_REFRACTIVITY>
70.07849999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-cyclopropaneamido-N-[hydroxy(2H2)methyl]-4-{[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]amino}pyridazine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$