WAN
  Mrv0541 02241214172D          

 26 28  0  0  0  0            999 V2000
   -3.7238    2.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4688    1.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6619    1.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4069    0.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6223    0.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9078    0.4655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8918   -0.3595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4069   -1.0269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6619   -1.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6223   -0.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9078   -1.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9078   -2.0095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1934   -0.7720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1934    0.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5211    0.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6074    1.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4143    1.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7499    2.2112    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0854    2.9649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5036    1.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9962    2.5467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8268    0.7430    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2748    0.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4463   -0.6770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2309   -0.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4025   -1.7389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  2  0  0  0  0
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 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
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 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08729

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCC1=NN(C)C2=C1N=C(NC2=O)C1=C(OCC)SC(=C1)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H19N5O4S2/c1-4-6-9-11-12(20(3)19-9)14(21)18-13(17-11)8-7-10(26(16,22)23)25-15(8)24-5-2/h7H,4-6H2,1-3H3,(H2,16,22,23)(H,17,18,21)

> <INCHI_KEY>
FENWRHVHBZQJGW-UHFFFAOYSA-N

> <FORMULA>
C15H19N5O4S2

> <MOLECULAR_WEIGHT>
397.472

> <EXACT_MASS>
397.087845501

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.04265227171450631

> <JCHEM_AVERAGE_POLARIZABILITY>
40.1442764209544

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-ethoxy-4-{1-methyl-7-oxo-3-propyl-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-5-yl}thiophene-2-sulfonamide

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
1.1695521569999994

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.181266841085527

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.501728230214523

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3801761514814337

> <JCHEM_POLAR_SURFACE_AREA>
128.67

> <JCHEM_REFRACTIVITY>
109.45599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08729

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-ethoxy-4-(1-methyl-7-oxo-3-propyl-6,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-5-yl)thiophene-2-sulfonamide

$$$$