131927
  -OEChem-09082316003D

 40 43  0     0  0  0  0  0  0999 V2000
    0.3735   -3.7029   -0.0571 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8830    1.2381    2.2086 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8220    0.1633   -0.0946 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4763    1.1804    0.1689 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5097    0.5998   -0.1288 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3524   -1.6731   -0.0751 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8531   -0.6360    0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0612    1.6102   -0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2428   -0.2595    0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4799    1.9070   -0.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5098   -0.3234   -0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0414   -1.2098   -0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7674    0.1615   -0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0603   -2.0551   -0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2593   -1.9602   -0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8113    1.1493   -0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0407   -3.3206   -0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3405    1.6635    1.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3060    1.6085   -1.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0381   -4.4125   -0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3510    2.6245    0.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3164    2.5695   -1.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8389    3.0775   -0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7879   -0.4705    1.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7204   -1.7096    0.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3673    2.1086   -0.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9034    2.0332    0.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3643   -0.5860   -0.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9994   -0.7863    0.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6716    2.9822   -0.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5789    1.6462   -1.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4072    1.3956   -0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2502   -1.5228   -0.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9098    1.2243   -2.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0583   -4.0146   -0.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9388   -5.0295    0.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9198   -5.0566   -0.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7577    3.0196    1.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6964    2.9224   -2.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6256    3.8257   -0.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 32  1  0  0  0  0
  5 11  2  0  0  0  0
  5 13  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  2  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 33  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 23  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  2  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB18047

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC2=C(N=C(N=C2S1)N1CCNCC1)C1=CC=CC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C17H17FN4S/c1-11-10-13-15(12-4-2-3-5-14(12)18)20-17(21-16(13)23-11)22-8-6-19-7-9-22/h2-5,10,19H,6-9H2,1H3

> <INCHI_KEY>
FVIVKIGLBDRWNR-UHFFFAOYSA-N

> <FORMULA>
C17H17FN4S

> <MOLECULAR_WEIGHT>
328.41

> <EXACT_MASS>
328.1157959

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.3055672678854067

> <JCHEM_AVERAGE_POLARIZABILITY>
34.8763433988016

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[4-(2-fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-2-yl]piperazine

> <JCHEM_LOGP>
4.365762262999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.584147041437653

> <JCHEM_POLAR_SURFACE_AREA>
41.050000000000004

> <JCHEM_REFRACTIVITY>
91.18190000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1-[4-(2-fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-2-yl]piperazine

> <JCHEM_VEBER_RULE>
0

$$$$