3CC
  Mrv0541 02241213102D          

 24 25  0  0  0  0            999 V2000
    1.9657   -2.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5532   -3.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7282   -3.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3157   -2.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5532   -1.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7282   -1.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4733   -1.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1407   -0.6283    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8082   -1.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9657   -4.0412    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3782   -4.7557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6802   -3.6287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2513   -4.4537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1407    0.1967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4263    0.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2882    0.1967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4263    1.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2882    1.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2882    2.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0027    3.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1407    1.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1407    2.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8552    3.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6204   -0.3632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2 10  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  1  1  0  0  0  0
  6  5  2  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  6  0  0  0
  9  5  1  0  0  0  0
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 12 10  2  0  0  0  0
 13 10  1  0  0  0  0
  8 14  1  1  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 17  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07048

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CC2=C(C1)C=C(C=C2)S(N)(=O)=O)NC(=O)C(CCC)CCC

> <INCHI_IDENTIFIER>
InChI=1S/C17H26N2O3S/c1-3-5-12(6-4-2)17(20)19-15-9-13-7-8-16(23(18,21)22)11-14(13)10-15/h7-8,11-12,15H,3-6,9-10H2,1-2H3,(H,19,20)(H2,18,21,22)/t15-/m1/s1

> <INCHI_KEY>
XBYJCVDSFWJBSM-OAHLLOKOSA-N

> <FORMULA>
C17H26N2O3S

> <MOLECULAR_WEIGHT>
338.465

> <EXACT_MASS>
338.166413398

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0006484865916331637

> <JCHEM_AVERAGE_POLARIZABILITY>
37.629940243910596

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-propyl-N-[(2R)-5-sulfamoyl-2,3-dihydro-1H-inden-2-yl]pentanamide

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
2.934005191333334

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.148498038895653

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.187800020497644

> <JCHEM_PKA_STRONGEST_BASIC>
-0.48346226206373144

> <JCHEM_POLAR_SURFACE_AREA>
89.25999999999999

> <JCHEM_REFRACTIVITY>
91.47330000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07048

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[(2R)-5-(aminosulfonyl)-2,3-dihydro-1H-inden-2-yl]-2-propylpentanamide

$$$$