3000505
  -OEChem-10051721083D

 40 41  0     0  0  0  0  0  0999 V2000
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   -2.7121   -2.4326    0.4878 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6277    0.0363   -1.4731 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5417   -1.5187    0.5909 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234   -2.0277   -0.4436 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0136   -0.2828   -0.2140 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8377   -0.2293    0.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2968   -1.4371    1.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7808    0.4738   -0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0588    1.4920    0.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0939    2.1175   -0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8950    1.7036   -1.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3862   -2.5165    0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6807    0.6680   -2.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9767    3.2874   -0.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8244   -1.2614    0.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8574    3.8798    0.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3753   -0.2278    1.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7311    0.0367    1.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4836   -0.7298    0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8383   -1.7410   -0.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8764   -0.4838   -0.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3694   -2.3755   -1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
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 23 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07781

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOC1=C(F)C(CCNC(=S)NC2=NC=C(C=C2)C#N)=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H16FN5OS/c1-2-23-13-6-8-19-12(15(13)17)5-7-20-16(24)22-14-4-3-11(9-18)10-21-14/h3-4,6,8,10H,2,5,7H2,1H3,(H2,20,21,22,24)

> <INCHI_KEY>
PQSCCWFMTRVFDA-UHFFFAOYSA-N

> <FORMULA>
C16H16FN5OS

> <MOLECULAR_WEIGHT>
345.395

> <EXACT_MASS>
345.105959054

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0004720449200130002

> <JCHEM_AVERAGE_POLARIZABILITY>
35.22952758404946

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(5-cyanopyridin-2-yl)-1-[2-(4-ethoxy-3-fluoropyridin-2-yl)ethyl]thiourea

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
2.390961533333333

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.297152494011268

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.20685149451877

> <JCHEM_PKA_STRONGEST_BASIC>
3.6747596788022556

> <JCHEM_POLAR_SURFACE_AREA>
82.86

> <JCHEM_REFRACTIVITY>
94.42459999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.67e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$