MUV
  Mrv0541 02241213572D          

 35 37  0  0  0  0            999 V2000
   -4.0441    1.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0441    0.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7585    0.0287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4730    0.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3296    0.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6151    0.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9007    0.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9007   -0.7963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1862    0.4412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4717    0.0287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4717   -0.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2428   -1.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9572   -0.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6717   -1.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6717   -2.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9572   -2.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2428   -2.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2428    0.4412    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2428    1.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9572    0.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6717    0.4412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6717    1.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3862    1.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7987    2.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2112    1.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3862    0.0287    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9737   -0.6858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7987    0.7431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1006   -0.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8543   -0.0483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4063   -0.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9938   -1.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1869   -1.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9774   -0.2633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2428   -0.1428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 34  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 18 20  1  0  0  0  0
 18 19  1  1  0  0  0
 18 35  1  1  0  0  0
 20 21  1  0  0  0  0
 21 26  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 33  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08223

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](O)(CN(CC1CC1)S(=O)(=O)C1=CC=CO1)[C@]([H])(CC1=CC=CC=C1)NC(=O)CCC(=O)NC

> <INCHI_IDENTIFIER>
InChI=1S/C23H31N3O6S/c1-24-21(28)11-12-22(29)25-19(14-17-6-3-2-4-7-17)20(27)16-26(15-18-9-10-18)33(30,31)23-8-5-13-32-23/h2-8,13,18-20,27H,9-12,14-16H2,1H3,(H,24,28)(H,25,29)/t19-,20+/m0/s1

> <INCHI_KEY>
IKOPFHKAECNGQI-VQTJNVASSA-N

> <FORMULA>
C23H31N3O6S

> <MOLECULAR_WEIGHT>
477.574

> <EXACT_MASS>
477.193356429

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-9.566261739742341e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
49.61643032922798

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N'-[(2S,3R)-4-[N-(cyclopropylmethyl)furan-2-sulfonamido]-3-hydroxy-1-phenylbutan-2-yl]-N-methylbutanediamide

> <ALOGPS_LOGP>
1.06

> <JCHEM_LOGP>
0.7427679629999997

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.985716043773358

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.059953331493116

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4208300573988082

> <JCHEM_POLAR_SURFACE_AREA>
128.95

> <JCHEM_REFRACTIVITY>
121.7241

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08223

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-{(1S,2R)-1-BENZYL-3-[(CYCLOPROPYLMETHYL)(2-FURYLSULFONYL)AMINO]-2-HYDROXYPROPYL}-N'-METHYLSUCCINAMIDE

$$$$