24820112
  -OEChem-10051721123D

 31 31  0     1  0  0  0  0  0999 V2000
   -2.9104   -0.8531    1.6673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3133    1.0801   -1.4101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4855   -0.5959   -1.5298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2804   -1.2862    0.4863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3867    1.3416    0.6302 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8768    1.7129    0.4804 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7131    1.0026    0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1760    1.8065   -0.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9857   -0.4910    0.2948 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9207    0.5040   -0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2770    1.3533   -0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7518    0.2204    0.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7810   -0.4229   -1.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3743   -0.8329   -0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4436   -0.9898    1.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4727   -1.6331   -1.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3039   -1.9166    0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8292    1.3420   -0.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4111    1.5735    0.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2482   -1.0876   -0.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7358    2.5916    0.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0583    2.1358   -1.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2585    1.5695    1.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8086    1.8977    1.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8674    0.9334    1.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1397   -0.2146   -1.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0905   -1.2109    1.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646   -2.3546   -1.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8425   -2.8588    0.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9881   -1.8212    1.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3774   -0.8239   -1.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 30  1  0  0  0  0
  2 11  2  0  0  0  0
  3 14  1  0  0  0  0
  3 31  1  0  0  0  0
  4 14  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 14  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 25  1  0  0  0  0
 13 16  2  0  0  0  0
 13 26  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08007

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](O)(CNC(=O)NCC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N2O4/c14-9(10(15)16)7-13-11(17)12-6-8-4-2-1-3-5-8/h1-5,9,14H,6-7H2,(H,15,16)(H2,12,13,17)/t9-/m1/s1

> <INCHI_KEY>
KGFDIRSBGRVEFZ-SECBINFHSA-N

> <FORMULA>
C11H14N2O4

> <MOLECULAR_WEIGHT>
238.2399

> <EXACT_MASS>
238.095356946

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9995375997339995

> <JCHEM_AVERAGE_POLARIZABILITY>
23.776719963659104

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-3-[(benzylcarbamoyl)amino]-2-hydroxypropanoic acid

> <ALOGPS_LOGP>
-0.25

> <JCHEM_LOGP>
-0.19217102899999994

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.84893762125162

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.66536148032741

> <JCHEM_PKA_STRONGEST_BASIC>
-2.10164988386056

> <JCHEM_POLAR_SURFACE_AREA>
98.66000000000001

> <JCHEM_REFRACTIVITY>
59.670800000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$