123938
  -OEChem-10051720153D

 30 29  0     1  0  0  0  0  0999 V2000
   -3.2282   -2.2351   -1.2486 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3091    1.6771   -1.1877 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2999   -1.6999    1.1818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2175   -0.2452    1.9468 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4155   -1.3340   -0.7579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9408    0.5010    0.6766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3917    0.0999    0.1298 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6629    1.3232   -0.0684 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2378    1.0201   -0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0004    0.2803    0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5290    0.5720    0.4757 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7353    0.3762   -0.3232 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2820    0.7822   -0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1016   -0.4432   -1.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8144   -0.8959    0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7539    0.2213    0.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3158    0.8628   -1.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0997    2.0993   -0.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9123    0.4044    1.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0748   -0.7911    0.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4841    0.7446    1.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7619    1.4391   -0.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2610   -0.6401    0.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3602   -0.2935   -2.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0721   -0.1171   -1.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5218    2.3188    0.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6958    1.2161   -1.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9580   -2.4101   -0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4759   -2.6478    1.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8899   -0.3313    2.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 28  1  0  0  0  0
  2 13  2  0  0  0  0
  3 15  1  0  0  0  0
  3 29  1  0  0  0  0
  4 16  1  0  0  0  0
  4 30  1  0  0  0  0
  5 15  2  0  0  0  0
  6 16  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 22  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03408

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
N[C@@H](CCC(=O)N[C@@H](CS)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H14N2O5S/c9-4(7(12)13)1-2-6(11)10-5(3-16)8(14)15/h4-5,16H,1-3,9H2,(H,10,11)(H,12,13)(H,14,15)/t4-,5-/m0/s1

> <INCHI_KEY>
RITKHVBHSGLULN-WHFBIAKZSA-N

> <FORMULA>
C8H14N2O5S

> <MOLECULAR_WEIGHT>
250.272

> <EXACT_MASS>
250.062342258

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.006348321187313

> <JCHEM_AVERAGE_POLARIZABILITY>
23.361346952294173

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-{[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-2.53

> <JCHEM_LOGP>
-3.772310175782215

> <ALOGPS_LOGS>
-1.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.7783691650062323

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9096914223488342

> <JCHEM_PKA_STRONGEST_BASIC>
9.239048816239574

> <JCHEM_POLAR_SURFACE_AREA>
129.72

> <JCHEM_REFRACTIVITY>
56.311400000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.62e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$