SPI
  Mrv0541 02231217322D          

 32 34  0  0  0  0            999 V2000
   -0.0943   -1.3877    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7307   -1.3877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9193   -1.3877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0943   -2.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6202   -2.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6202   -3.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0943   -3.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8087   -3.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8087   -2.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0943   -4.6877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8087   -5.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0943   -0.5627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8087   -0.1502    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8087    0.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0943    1.0873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6202    0.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6202   -0.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0943    1.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8087    2.3248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6202    2.3248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6202    3.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3347    3.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3347    4.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0491    4.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7636    4.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7636    3.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0491    3.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5232   -0.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5232   -1.3877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2377   -1.8002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2377   -0.1502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8087   -0.7342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1 12  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  1  0  0  0
 13 32  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 28 29  1  0  0  0  0
 28 31  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04232

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CN(CCN1S(=O)(=O)C1=CC=C(OC)C=C1)C(=O)OCC1=CC=CC=C1)C(=O)NO

> <INCHI_IDENTIFIER>
InChI=1S/C20H23N3O7S/c1-29-16-7-9-17(10-8-16)31(27,28)23-12-11-22(13-18(23)19(24)21-26)20(25)30-14-15-5-3-2-4-6-15/h2-10,18,26H,11-14H2,1H3,(H,21,24)/t18-/m1/s1

> <INCHI_KEY>
DNGGPLKVDUPXFN-GOSISDBHSA-N

> <FORMULA>
C20H23N3O7S

> <MOLECULAR_WEIGHT>
449.478

> <EXACT_MASS>
449.125670795

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.019554613271284528

> <JCHEM_AVERAGE_POLARIZABILITY>
44.744989273025794

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzyl (3R)-3-(hydroxycarbamoyl)-4-(4-methoxybenzenesulfonyl)piperazine-1-carboxylate

> <ALOGPS_LOGP>
1.27

> <JCHEM_LOGP>
1.166550876333333

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.72826009930758

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.700174180209562

> <JCHEM_PKA_STRONGEST_BASIC>
-4.849667460846613

> <JCHEM_POLAR_SURFACE_AREA>
125.48000000000002

> <JCHEM_REFRACTIVITY>
110.4467

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04232

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02946

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Hydroxy-1-(4-Methoxyphenyl)Sulfonyl-4-Benzyloxycarbonyl-Piperazine-2-Carboxamide

$$$$