46878457
  -OEChem-10051720373D

 18 17  0     1  0  0  0  0  0999 V2000
    0.3709    1.3815   -0.9944 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7492    0.1887   -0.7259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8207   -0.7331   -0.3510 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.1997    1.1463    0.7837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2804   -1.4544   -0.8810 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2312   -0.7031    1.3275 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5439   -0.4869    0.2354 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5382    0.6014    0.1812 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9510    0.0288    0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9958    0.0308    0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4373   -1.0840    1.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4425    1.2786    1.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9558   -2.2303   -0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6563   -1.8750   -0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3694   -1.0091   -1.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5410    0.8203   -1.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5699   -0.8066    2.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1361   -1.1455    1.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
M  CHG  2   3  -1   5   1
M  END
> <DATABASE_ID>
DB04527

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H8N2O4/c5-1(4(9)10)2(7)3(6)8/h1-2,7H,5H2,(H2,6,8)(H,9,10)/t1-,2-/m0/s1

> <INCHI_KEY>
VQTLPSCRBFYDNX-LWMBPPNESA-N

> <FORMULA>
C4H8N2O4

> <MOLECULAR_WEIGHT>
148.1173

> <EXACT_MASS>
148.048406754

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.1149861498997563

> <JCHEM_AVERAGE_POLARIZABILITY>
12.512675006700281

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S)-2-amino-3-carbamoyl-3-hydroxypropanoic acid

> <ALOGPS_LOGP>
-3.22

> <JCHEM_LOGP>
-5.0007149123470045

> <ALOGPS_LOGS>
-0.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.631688994468448

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7555260103407206

> <JCHEM_PKA_STRONGEST_BASIC>
7.886319049733675

> <JCHEM_POLAR_SURFACE_AREA>
126.64000000000001

> <JCHEM_REFRACTIVITY>
29.693100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.71e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$