347
  Mrv0541 02241213082D          

 32 33  0  0  0  0            999 V2000
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   -1.0239    5.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0239    4.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0239    3.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3094    3.0017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3094    2.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4050    1.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4050    0.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3094    0.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0239    0.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0239    1.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3094   -0.2983    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1344   -0.2983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3094   -1.1233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5156   -0.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9281   -1.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5600   -1.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4168   -2.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6415   -2.6377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0095   -2.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1528   -1.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4983   -3.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1303   -3.9805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2770   -3.7323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9090   -3.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5409   -2.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3787   -2.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4393   -3.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5600   -0.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3353   -0.7646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4168    0.3300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6415    0.6122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  3  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
  9 10  2  0  0  0  0
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 12 14  2  0  0  0  0
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 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 22  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 27  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  1  0  0  0  0
 29 31  1  0  0  0  0
 29 30  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07013

> <DATABASE_NAME>
drugbank

> <SMILES>
CC#CCNC1=CC=C(C=C1)S(=O)(=O)CC1(CCN(CC1)C(=O)OC(C)(C)C)C(=O)NO

> <INCHI_IDENTIFIER>
InChI=1S/C22H31N3O6S/c1-5-6-13-23-17-7-9-18(10-8-17)32(29,30)16-22(19(26)24-28)11-14-25(15-12-22)20(27)31-21(2,3)4/h7-10,23,28H,11-16H2,1-4H3,(H,24,26)

> <INCHI_KEY>
RXFCFGLSOUOCEA-UHFFFAOYSA-N

> <FORMULA>
C22H31N3O6S

> <MOLECULAR_WEIGHT>
465.563

> <EXACT_MASS>
465.193356429

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.01473772234452477

> <JCHEM_AVERAGE_POLARIZABILITY>
49.542008592014966

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tert-butyl 4-({4-[(but-2-yn-1-yl)amino]benzenesulfonyl}methyl)-4-(hydroxycarbamoyl)piperidine-1-carboxylate

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
1.6501559476666667

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.275781248220678

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.825097511181136

> <JCHEM_PKA_STRONGEST_BASIC>
0.9069953145969134

> <JCHEM_POLAR_SURFACE_AREA>
125.04

> <JCHEM_REFRACTIVITY>
122.92499999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07013

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
TERT-BUTYL 4-({[4-(BUT-2-YN-1-YLAMINO)PHENYL]SULFONYL}METHYL)-4-[(HYDROXYAMINO)CARBONYL]PIPERIDINE-1-CARBOXYLATE

$$$$