5289108
  -OEChem-10051720043D

 36 35  0     1  0  0  0  0  0999 V2000
    1.4396   -2.8624    0.3825 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8946   -2.4988   -1.3284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1994   -1.1155    1.5941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3106   -0.2694   -0.5101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5093    3.1238   -1.7477 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7586    1.7744    1.9353 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8444   -0.0009    0.1231 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1745    1.1327   -0.2586 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6402    0.6573   -0.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2771    0.4599    0.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9637   -1.0372   -1.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3174    1.9482   -1.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2456   -0.0518    0.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3675    1.3989    1.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8934   -2.1842   -0.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6767   -0.4751    0.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4573   -0.5146    1.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2006    1.8230    0.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2740    1.5241   -0.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7081    0.0061   -1.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7562    0.9252   -0.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8910   -0.4171    0.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0086   -1.4705   -1.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3569   -0.5656   -1.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3426    2.2956   -1.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3092    1.3272   -2.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6808   -0.9600    0.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2287    0.6163    1.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9574    0.9145    2.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7943    2.3125    1.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1038    3.6545   -2.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4970    3.7402   -0.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8105    2.3615    2.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3084    0.9410    2.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0175   -3.6226    0.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1296   -1.3876    1.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 35  1  0  0  0  0
  2 15  2  0  0  0  0
  3 16  1  0  0  0  0
  3 36  1  0  0  0  0
  4 16  2  0  0  0  0
  5 12  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6 14  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  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
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 14  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 15  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 16  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02878

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](CN)(CCC(O)=O)[C@]([H])(CCN)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H20N2O4/c11-4-3-7(5-10(15)16)8(6-12)1-2-9(13)14/h7-8H,1-6,11-12H2,(H,13,14)(H,15,16)/t7-,8-/m1/s1

> <INCHI_KEY>
QMRGRIXXWLVLTR-HTQZYQBOSA-N

> <FORMULA>
C10H20N2O4

> <MOLECULAR_WEIGHT>
232.2768

> <EXACT_MASS>
232.142307138

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0010956127393272341

> <JCHEM_AVERAGE_POLARIZABILITY>
24.252543083918518

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4S)-3-(2-aminoethyl)-4-(aminomethyl)heptanedioic acid

> <ALOGPS_LOGP>
-4.05

> <JCHEM_LOGP>
-5.582135459691772

> <ALOGPS_LOGS>
-1.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.631404131763793

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.917561807942995

> <JCHEM_PKA_STRONGEST_BASIC>
10.506302661359161

> <JCHEM_POLAR_SURFACE_AREA>
126.64

> <JCHEM_REFRACTIVITY>
58.1336

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$