447123
  -OEChem-10051720293D

 41 40  0     1  0  0  0  0  0999 V2000
    1.6628    1.9973    0.7237 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5366   -0.1357   -2.2001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7994   -1.7859    0.7795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6917   -0.2052    2.2814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9115    1.2500    1.0423 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2118    3.7735   -0.5875 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7709    0.1891    0.9398 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2729   -1.4930    1.1903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2502   -0.4099   -0.2856 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3068   -1.0588   -0.8272 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4009   -0.7665   -0.7719 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0403   -0.2112   -0.9037 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9650   -0.5330   -0.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6404   -0.5901   -0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1768   -0.8415    0.0292 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4408   -0.3543   -0.9955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4523    1.2627   -0.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.1133   -0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3214    0.1814    1.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4454   -1.8051   -0.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0483    3.6914    0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2620   -1.0418    0.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9647   -0.5596   -1.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9313   -1.2475   -1.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0701    0.4642   -1.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5240   -1.5708    0.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6140    0.1763    0.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1026   -1.8447    0.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2810   -0.5740    0.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3893    1.3875   -1.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6837    1.8414   -1.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4355   -0.4915   -1.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1984   -1.0515   -0.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3475   -1.4349   -1.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0777   -2.0252   -1.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0998   -2.7350    0.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010    4.1135   -0.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2112    4.2913    1.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7773    0.4658    2.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3444    4.7123   -0.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3186    0.6648    1.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 21  1  0  0  0  0
  2 16  2  0  0  0  0
  3 18  2  0  0  0  0
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  4 39  1  0  0  0  0
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  6 21  1  0  0  0  0
  6 40  1  0  0  0  0
  7 22  1  0  0  0  0
  7 41  1  0  0  0  0
  8 22  2  0  0  0  0
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  9 29  1  0  0  0  0
 10 18  1  0  0  0  0
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 15 28  1  0  0  0  0
 17 30  1  0  0  0  0
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 21 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04153

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H19N3O7S/c12-6(11(20)21)1-2-8(16)14-7(4-22-5-15)10(19)13-3-9(17)18/h6-7,15H,1-5,12H2,(H,13,19)(H,14,16)(H,17,18)(H,20,21)/t6-,7-/m0/s1

> <INCHI_KEY>
PIUSLWSYOYFRFR-BQBZGAKWSA-N

> <FORMULA>
C11H19N3O7S

> <MOLECULAR_WEIGHT>
337.349

> <EXACT_MASS>
337.094370667

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0044014035414754

> <JCHEM_AVERAGE_POLARIZABILITY>
32.23239927663239

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-3.16

> <JCHEM_LOGP>
-5.546883718643985

> <ALOGPS_LOGS>
-1.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.6667948135698616

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7902878525377848

> <JCHEM_PKA_STRONGEST_BASIC>
9.311248246554086

> <JCHEM_POLAR_SURFACE_AREA>
179.04999999999998

> <JCHEM_REFRACTIVITY>
75.20209999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$