44629555
  -OEChem-10051720553D

 40 43  0     0  0  0  0  0  0999 V2000
    3.5160    0.3910    1.7540 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5431    2.8736    1.5553 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4603   -4.1902   -0.7690 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4762   -1.6188   -0.3386 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3067   -0.1357   -0.0974 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8095   -0.8856   -0.5277 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1987   -2.7750   -0.3273 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1859    0.7234    0.4861 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7987   -3.3377    1.6092 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9574   -0.3048   -0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8856   -1.8833   -0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3667    0.3329   -0.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0746    0.7079   -0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9344    1.1540    0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3414    1.4552   -0.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0131   -3.2508   -0.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4215    1.0037    0.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2934   -3.7411   -0.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3645    1.5812    0.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2056    2.4028   -1.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2163    0.6910   -0.9153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0073    1.1765    1.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2519    2.6548    0.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0931    3.4763   -1.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1162    3.6024   -0.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5809    0.5629   -0.7121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3813    1.0269    1.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2689   -3.6935    0.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3422    1.7534   -0.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8790   -0.9745   -0.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5276    1.7048    0.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7399    1.7637   -0.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6357   -4.7664   -0.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4201    2.3176   -2.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7917    0.5494   -1.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4188    1.4188    2.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9887    4.2131   -2.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7987    4.4453   -0.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2445    0.3199   -1.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8868    1.1508    2.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 23  1  0  0  0  0
  3 16  1  0  0  0  0
  3 28  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  5 30  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 18  2  0  0  0  0
  8 26  2  0  0  0  0
  8 27  1  0  0  0  0
  9 28  3  0  0  0  0
 10 13  2  0  0  0  0
 11 16  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 29  1  0  0  0  0
 14 17  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 18  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 33  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 20 34  1  0  0  0  0
 21 26  1  0  0  0  0
 21 35  1  0  0  0  0
 22 27  2  0  0  0  0
 22 36  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 24 37  1  0  0  0  0
 25 38  1  0  0  0  0
 26 39  1  0  0  0  0
 27 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07065

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ClC1=C(Cl)C(=CC=C1)C1=NC2=C(SC#N)C=NN2C(NCC2=CC=NC=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H12Cl2N6S/c20-14-3-1-2-13(18(14)21)15-8-17(24-9-12-4-6-23-7-5-12)27-19(26-15)16(10-25-27)28-11-22/h1-8,10,24H,9H2

> <INCHI_KEY>
AHPKUZJCNHGFQA-UHFFFAOYSA-N

> <FORMULA>
C19H12Cl2N6S

> <MOLECULAR_WEIGHT>
427.31

> <EXACT_MASS>
426.022120518

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.010374824616716792

> <JCHEM_AVERAGE_POLARIZABILITY>
42.17451622208979

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[5-(2,3-dichlorophenyl)-7-{[(pyridin-4-yl)methyl]amino}pyrazolo[1,5-a]pyrimidin-3-yl]sulfanyl}formonitrile

> <ALOGPS_LOGP>
4.60

> <JCHEM_LOGP>
4.260407229

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.020509939858369

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
123.91559999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.60e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$