885
  Mrv0541 02241213192D          

 21 22  0  0  0  0            999 V2000
    2.8793   -0.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2662   -0.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4815   -0.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8685    0.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0400    0.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8246    1.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4377    0.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2223    0.8397    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4269    1.4339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0838   -0.1800    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1711    0.6046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3388   -0.9647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008   -0.4350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9557   -1.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7807   -1.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0357   -0.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3682    0.0499    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3682    0.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0827    1.2874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6538    1.2874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8479    0.3150    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  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  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  1  1  0  0  0
 17 21  1  6  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07273

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CCCN1S(=O)(=O)C1=C(N)C=C(Cl)C(C)=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H15ClN2O4S/c1-7-5-11(9(14)6-8(7)13)20(18,19)15-4-2-3-10(15)12(16)17/h5-6,10H,2-4,14H2,1H3,(H,16,17)/t10-/m0/s1

> <INCHI_KEY>
OWYKAFABUYXQLE-JTQLQIEISA-N

> <FORMULA>
C12H15ClN2O4S

> <MOLECULAR_WEIGHT>
318.777

> <EXACT_MASS>
318.044105375

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9998377968975781

> <JCHEM_AVERAGE_POLARIZABILITY>
30.244452729871256

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-(2-amino-4-chloro-5-methylbenzenesulfonyl)pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
0.56

> <JCHEM_LOGP>
1.4109058913333334

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.53982721772839

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2176557299608626

> <JCHEM_PKA_STRONGEST_BASIC>
1.129674042564573

> <JCHEM_POLAR_SURFACE_AREA>
100.70000000000002

> <JCHEM_REFRACTIVITY>
75.9266

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07273

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-[(2-AMINO-4-CHLORO-5-METHYLPHENYL)SULFONYL]-L-PROLINE

$$$$