3CZ
  Mrv0541 02241213102D          

 30 32  0  0  0  0            999 V2000
   -1.3347    5.6064    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6202    5.1939    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0943    5.6064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6202    4.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0943    3.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0943    3.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3347    3.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3347    3.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6202    2.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6202    1.8939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0943    1.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0943    0.6564    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8087    0.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3347    1.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3347    0.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6202    0.2439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6202   -0.5811    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4452   -0.5811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2048   -0.5811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6202   -1.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0943   -1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0943   -2.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3347   -1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3347   -2.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6202   -3.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6202   -3.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6202   -4.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4452   -3.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2048   -3.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6000    0.9483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 16  1  0  0  0  0
 12 30  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 22 25  2  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
> <DATABASE_ID>
DB07049

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(C)CN(CCN1S(=O)(=O)C1=CC=C(C=C1)C(C)(C)C)C1=CC=C(C=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H27N3O4S/c1-16-15-22(18-7-9-19(10-8-18)24(25)26)13-14-23(16)29(27,28)20-11-5-17(6-12-20)21(2,3)4/h5-12,16H,13-15H2,1-4H3/t16-/m1/s1

> <INCHI_KEY>
SOFGQQQVQZQJFS-MRXNPFEDSA-N

> <FORMULA>
C21H27N3O4S

> <MOLECULAR_WEIGHT>
417.522

> <EXACT_MASS>
417.172227057

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
4.0903558209175155e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
45.22954384319786

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-1-(4-tert-butylbenzenesulfonyl)-2-methyl-4-(4-nitrophenyl)piperazine

> <ALOGPS_LOGP>
4.05

> <JCHEM_LOGP>
4.666483989666669

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3882388932163695

> <JCHEM_POLAR_SURFACE_AREA>
83.75999999999999

> <JCHEM_REFRACTIVITY>
113.96309999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.84e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07049

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2R)-1-[(4-tert-butylphenyl)sulfonyl]-2-methyl-4-(4-nitrophenyl)piperazine

$$$$