6450813
  -OEChem-10051722493D

 43 46  0     0  0  0  0  0  0999 V2000
    6.3755    0.5992   -0.5056 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5749   -1.5265    0.5625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0828    2.4467    1.0491 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4070   -0.9566   -0.1208 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743   -0.0231   -1.0995 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8546    1.1625    0.1653 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7195   -2.1994    1.4756 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7874   -1.5721    0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0859   -1.2317   -0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6303   -1.2797    0.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5856   -0.5125   -0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8555   -0.1951    0.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0843    0.1265   -0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7442   -2.4850    1.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5464   -1.9463   -1.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8807    0.2341   -1.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5438   -0.5883   -1.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7749   -1.6248   -1.9997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6037   -2.7527    1.8373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9882   -0.5119    0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7481    0.7408   -0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3355    1.1267   -0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2876    2.3081    0.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2819    1.9977    0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2165    3.4279    1.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3193    2.9305   -0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5104    2.3047   -0.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4925    0.2905    1.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6002   -3.0141    1.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9576   -2.7554   -1.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    0.9523   -1.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4828   -0.3550   -1.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1297   -2.1779   -2.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6269   -3.5035    2.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8585    1.6406    0.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6950    0.0929   -0.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5645    1.6220   -0.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2766    2.2885    0.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8295    3.1112    2.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8472    3.7340    0.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6255    4.2956    1.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1994    4.0061   -0.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4537    2.7675   -0.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 27  1  0  0  0  0
  2 20  2  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5 16  2  0  0  0  0
  6 13  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  2  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
  9 12  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 11 16  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 13 17  2  0  0  0  0
 14 19  1  0  0  0  0
 14 29  1  0  0  0  0
 15 18  2  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 21  1  0  0  0  0
 21 24  2  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 27  2  0  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12590

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C(C)=O)C1=CC=CC(=C1)C1=CC=NC2=C(C=NN12)C(=O)C1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C20H16N4O2S/c1-13(25)23(2)15-6-3-5-14(11-15)17-8-9-21-20-16(12-22-24(17)20)19(26)18-7-4-10-27-18/h3-12H,1-2H3

> <INCHI_KEY>
CBIAWPMZSFFRGN-UHFFFAOYSA-N

> <FORMULA>
C20H16N4O2S

> <MOLECULAR_WEIGHT>
376.43

> <EXACT_MASS>
376.099396945

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
39.66266879718207

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-methyl-N-{3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl}acetamide

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
2.6942099530000005

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.9560000153998804

> <JCHEM_POLAR_SURFACE_AREA>
67.57

> <JCHEM_REFRACTIVITY>
114.23159999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.49e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
indiplon

> <JCHEM_VEBER_RULE>
0

$$$$