44205240
  -OEChem-12011717343D

 43 46  0     0  0  0  0  0  0999 V2000
    4.8164    1.3859   -0.1527 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5163    2.0164    0.9437 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1279    2.1572   -1.1629 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7286    0.2242    0.4865 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5108   -0.5494    0.1250 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2031   -0.9500   -1.1205 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5089   -4.1979    0.4099 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9515    1.6474    1.0449 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2325    0.0552   -0.6940 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3730    1.7345    0.8075 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8251   -0.7484    0.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9381   -0.7458   -0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4483    0.5656    1.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7991   -1.9016    1.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9472    0.2914   -0.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5204    0.0587    0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5759    0.0557   -0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6370   -3.1903    0.9708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0728   -0.5776   -1.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0607    1.0536   -1.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8628    0.6021    0.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0223    0.0854   -0.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2190    0.6967   -0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3426   -0.9578   -1.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1843    2.1421    1.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7106   -0.9534   -1.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4811   -1.6826   -0.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7007   -0.3108   -1.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0120    1.4946    0.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5920    0.6578    2.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0089   -1.7844    2.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7392   -1.9453    2.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3590   -0.3879   -0.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3872   -0.2846   -1.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4193    0.4292    1.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5608   -0.7748   -2.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6651    1.7420   -2.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6364    1.6435   -0.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7465    0.3614   -2.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6725   -1.6573   -1.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2133    0.2886   -0.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3585   -1.5795   -2.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2211    2.9790    1.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1 15  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  6 19  2  0  0  0  0
  7 18  3  0  0  0  0
  8 21  1  0  0  0  0
  8 25  2  0  0  0  0
  9 23  1  0  0  0  0
  9 26  1  0  0  0  0
  9 41  1  0  0  0  0
 10 23  2  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 18  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 20  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  2  0  0  0  0
 16 35  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 26  2  0  0  0  0
 24 40  1  0  0  0  0
 25 43  1  0  0  0  0
 26 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11817

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCS(=O)(=O)N1CC(CC#N)(C1)N1C=C(C=N1)C1=C2C=CNC2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C16H17N7O2S/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20)

> <INCHI_KEY>
XUZMWHLSFXCVMG-UHFFFAOYSA-N

> <FORMULA>
C16H17N7O2S

> <MOLECULAR_WEIGHT>
371.42

> <EXACT_MASS>
371.116443989

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
36.716857603146266

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[1-(ethanesulfonyl)-3-(4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1H-pyrazol-1-yl)azetidin-3-yl]acetonitrile

> <ALOGPS_LOGP>
1.08

> <JCHEM_LOGP>
-0.18857415466666694

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.893635160133329

> <JCHEM_PKA_STRONGEST_BASIC>
3.9112904621252658

> <JCHEM_POLAR_SURFACE_AREA>
120.56

> <JCHEM_REFRACTIVITY>
105.5468

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[1-(ethanesulfonyl)-3-(4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}pyrazol-1-yl)azetidin-3-yl]acetonitrile

> <JCHEM_VEBER_RULE>
0

$$$$