M1C
  Mrv0541 02231216112D          

 15 15  0  0  0  0            999 V2000
   -2.9209   -1.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3334   -0.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5084   -0.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3495    1.3123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3495    0.4873    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3650    0.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0794   -0.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7939    0.0748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0475   -0.6397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7775    0.7893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0640    0.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7785    0.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4929    0.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2074    0.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1562    0.7793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  3  1  0  0  0  0
  3  8  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  6  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02408

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](N)(CCCC)C(O)(O)CNC1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C10H22N2O2/c1-2-3-4-9(11)10(13,14)7-12-8-5-6-8/h8-9,12-14H,2-7,11H2,1H3/t9-/m0/s1

> <INCHI_KEY>
AYBDGNNJGBFOBQ-VIFPVBQESA-N

> <FORMULA>
C10H22N2O2

> <MOLECULAR_WEIGHT>
202.2939

> <EXACT_MASS>
202.168127958

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.6562198514699964

> <JCHEM_AVERAGE_POLARIZABILITY>
23.673797531840464

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-3-amino-1-(cyclopropylamino)heptane-2,2-diol

> <ALOGPS_LOGP>
0.12

> <JCHEM_LOGP>
0.4839180223333342

> <ALOGPS_LOGS>
-0.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
13.016526148666228

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.147594118125845

> <JCHEM_PKA_STRONGEST_BASIC>
9.077659215400216

> <JCHEM_POLAR_SURFACE_AREA>
78.51

> <JCHEM_REFRACTIVITY>
55.428999999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.68e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02408

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02083

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3s)-3-Amino-1-(Cyclopropylamino)Heptane-2,2-Diol

$$$$