44093
  -OEChem-10051719313D

 29 29  0     1  0  0  0  0  0999 V2000
   -3.5125    0.2892    1.7967 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9991    1.5602    0.2378 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8324    1.9486    0.3425 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0858    0.7789   -1.4659 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2193   -0.4047    0.1328 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4263    0.1139    0.7629 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2349   -1.1252    1.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8157   -2.1470    0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3450   -1.8319   -0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9306    0.3558   -0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1401   -0.3862   -0.5226 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1306    0.9563   -0.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4278    0.2636   -0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0798   -0.3717   -2.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1545    0.7257    1.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9338   -1.4843    2.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3163   -0.9591    1.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3832   -1.9843   -0.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9799   -3.1798    0.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0233   -2.0789   -1.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2771   -2.3764    0.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1356   -1.4257   -0.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5199    1.2963   -0.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2986   -0.2878   -0.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1442   -0.7792   -2.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9028   -0.9580   -2.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1664    0.6504   -2.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3024    2.5110   -0.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4669   -1.0396    1.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 29  1  0  0  0  0
  2 10  2  0  0  0  0
  3 12  1  0  0  0  0
  3 28  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01197

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FAKRSMQSSFJEIM-RQJHMYQMSA-N/SDF?record_type=3d

> <SMILES>
C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1

> <INCHI_KEY>
FAKRSMQSSFJEIM-RQJHMYQMSA-N

> <FORMULA>
C9H15NO3S

> <MOLECULAR_WEIGHT>
217.285

> <EXACT_MASS>
217.077264041

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9997581494096159

> <JCHEM_AVERAGE_POLARIZABILITY>
21.7200784718371

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
0.7269212306666664

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.096073653342602

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.0186342694223685

> <JCHEM_PKA_STRONGEST_BASIC>
-1.260826651107954

> <JCHEM_POLAR_SURFACE_AREA>
57.61

> <JCHEM_REFRACTIVITY>
54.63490000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$