17753823
  -OEChem-10051719423D

 32 31  0     1  0  0  0  0  0999 V2000
   -0.4543    1.0261    0.5002 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3559    2.7990   -0.8390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9317   -1.6616    0.7464 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7512   -1.6512   -1.0639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1561   -2.0565    0.5575 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9234   -1.0243   -0.8685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5240   -0.1148   -1.2529 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3685   -0.0353    1.6339 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7728    1.1001   -0.0242 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9128    1.3379    0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5333    1.4397   -0.4451 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1672   -0.2189   -0.7070 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2769   -0.0870    0.6637 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7065    1.4854    1.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1704   -1.3954    0.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7611   -0.9434   -0.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8513    1.9079   -0.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6757    1.7386   -0.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9071    2.0025    1.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5009    0.8034   -1.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4749   -0.4647   -1.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4353   -0.5847    1.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6779    0.7474    1.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7421    1.6061    0.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3820    2.4341    1.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7440   -0.9573   -1.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5650    0.6565   -1.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5582   -0.9726    1.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0851    0.5183    2.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1295    2.7996   -1.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9379   -2.4264    1.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0704   -2.2118   -1.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  1  0  0  0  0
  2 30  1  0  0  0  0
  3 15  1  0  0  0  0
  3 31  1  0  0  0  0
  4 16  1  0  0  0  0
  4 32  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 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 13  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 15  1  0  0  0  0
 12 21  1  0  0  0  0
 13 16  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01817

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H16N2O6/c1-3(6(10)8(14)15)16-5(11)2-4(9)7(12)13/h3-6,11H,2,9-10H2,1H3,(H,12,13)(H,14,15)/t3-,4+,5-,6+/m1/s1

> <INCHI_KEY>
VCAYFLVMRCFGDV-MOJAZDJTSA-N

> <FORMULA>
C8H16N2O6

> <MOLECULAR_WEIGHT>
236.2224

> <EXACT_MASS>
236.100836254

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.04123123442423215

> <JCHEM_AVERAGE_POLARIZABILITY>
21.936719569582834

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R)-2-amino-3-[(1R,3S)-3-amino-3-carboxy-1-hydroxypropoxy]butanoic acid

> <ALOGPS_LOGP>
-4.21

> <JCHEM_LOGP>
-6.290377826057272

> <ALOGPS_LOGS>
-0.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.3245755719572303

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6178840561427623

> <JCHEM_PKA_STRONGEST_BASIC>
9.199619390529067

> <JCHEM_POLAR_SURFACE_AREA>
156.1

> <JCHEM_REFRACTIVITY>
50.4724

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.81e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$