49784945
  -OEChem-11191918113D

 45 48  0     0  0  0  0  0  0999 V2000
   -2.8608    3.0469   -0.2108 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3313   -4.4130   -0.1665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0920    4.4732   -0.0668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8586    2.0819    0.2159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3622    2.6473    0.4731 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7668   -2.0996    0.1488 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6902    0.2296    0.2903 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3390   -1.0824    0.0709 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6790    0.1514    1.0110 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4432   -0.9015   -1.1437 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571   -0.6215   -0.1646 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1872    3.5456    0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0622    2.6489    0.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4786    1.2883    0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8967    1.3084    0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0662    0.0568    0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0053   -0.9265    0.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2284   -2.0248    0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2491   -3.2493   -0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7839   -3.3716    0.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9098   -4.5304   -0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4956   -0.1199    0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5045    2.7304   -1.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3385    0.3005    1.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1099   -0.7201   -1.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1573   -0.4487   -0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7910    2.8728   -0.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5224    2.7841    1.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2315    3.9704   -0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1611    4.3670    0.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1653   -3.3683   -0.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4732   -3.1000   -1.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6379   -1.7588   -0.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5483   -1.2675    0.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6164   -5.3722   -0.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6042   -4.7664    0.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4898   -3.6009    1.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8778   -3.3552    0.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500    1.6810   -2.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7107    3.3876   -2.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4156    2.9514   -2.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9638    0.7755    1.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5417   -1.0856   -1.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9635   -1.0667   -0.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1359   -0.2977    0.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  1 23  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
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  8 16  1  0  0  0  0
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 25 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13051

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CS(=O)(=O)N1CCC2=C(N=C(N=C12)N1CCOCC1)C1=CN=C(N)N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H19N7O3S/c1-26(23,24)22-3-2-11-12(10-8-17-14(16)18-9-10)19-15(20-13(11)22)21-4-6-25-7-5-21/h8-9H,2-7H2,1H3,(H2,16,17,18)

> <INCHI_KEY>
JEGHXKRHKHPBJD-UHFFFAOYSA-N

> <FORMULA>
C15H19N7O3S

> <MOLECULAR_WEIGHT>
377.421

> <EXACT_MASS>
377.127008199

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
38.062592262937585

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[7-methanesulfonyl-2-(morpholin-4-yl)-5H,6H,7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine

> <ALOGPS_LOGP>
0.44

> <JCHEM_LOGP>
-0.19134843499999982

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.183324461397202

> <JCHEM_PKA_STRONGEST_BASIC>
3.7147584487969625

> <JCHEM_POLAR_SURFACE_AREA>
127.43

> <JCHEM_REFRACTIVITY>
97.44929999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2lambda5-triaz-1-en-2-yn-1-ide hydrate diiron

> <JCHEM_VEBER_RULE>
0

$$$$