Mrv1909 11191923112D          

 26 29  0  0  0  0            999 V2000
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   -2.5345   -2.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8220   -2.6744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8220   -1.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3901   -1.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0442   -0.2127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3305    0.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3196   -1.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3033   -2.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6454   -1.5959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3740    1.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2490   -2.6796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4544   -1.4315    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4483   -0.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2490   -1.2107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6652   -2.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
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  2  3  2  0  0  0  0
  7 10  1  0  0  0  0
 11  8  2  0  0  0  0
  8  9  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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  9 16  1  0  0  0  0
  9 10  2  0  0  0  0
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  5  7  1  0  0  0  0
 15 23  1  0  0  0  0
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  3  4  1  0  0  0  0
 23 25  2  0  0  0  0
  4  5  2  0  0  0  0
 23 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13051

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB13051

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
CH-5132799

$$$$