46936985
  -OEChem-10051720363D

 30 29  0     1  0  0  0  0  0999 V2000
    2.8824    1.8127   -0.6327 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8862    0.8383    1.1520 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7473   -1.5797   -0.1627 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1143    0.1040    0.3179 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1053   -0.6016    0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2058   -0.2038   -0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3230    0.1673   -0.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3910   -0.9856    0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6750   -0.2307    0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7340   -0.5677   -0.4719 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8577    0.5085   -0.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2285    0.7383    0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0205   -0.4361    1.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2745   -1.6760    0.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1333   -0.3883   -1.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3638    0.8720   -0.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1636    1.2395   -0.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3749    0.0335   -1.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131   -2.0528   -0.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4164   -0.8560    1.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6504   -0.0408    1.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8135   -1.3121    0.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6658   -0.4741   -1.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9036    0.3016   -1.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7302    1.5890   -0.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6222   -1.3399   -0.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4610   -2.4791   -0.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2565   -0.8963    0.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8894    0.5686   -0.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2139    2.6521   -0.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 30  1  0  0  0  0
  2 12  2  0  0  0  0
  3 10  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4 11  1  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  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
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04486

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H18N2O2/c9-6-4-2-1-3-5-7(10)8(11)12/h7H,1-6,9-10H2,(H,11,12)/t7-/m0/s1

> <INCHI_KEY>
KMPBBRFCAYFTMR-ZETCQYMHSA-N

> <FORMULA>
C8H18N2O2

> <MOLECULAR_WEIGHT>
174.2407

> <EXACT_MASS>
174.13682783

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9958138347328555

> <JCHEM_AVERAGE_POLARIZABILITY>
20.190734457764854

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2,8-diaminooctanoic acid

> <ALOGPS_LOGP>
-2.34

> <JCHEM_LOGP>
-2.3253579652906446

> <ALOGPS_LOGS>
-1.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.842112520950913

> <JCHEM_PKA_STRONGEST_BASIC>
10.288082323015699

> <JCHEM_POLAR_SURFACE_AREA>
89.34

> <JCHEM_REFRACTIVITY>
47.0115

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$