11776755
  -OEChem-10051719433D

 29 30  0     1  0  0  0  0  0999 V2000
   -0.2958    0.9696    0.5579 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7984   -2.4942   -0.0658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0686   -2.7402    0.0395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4217   -0.3191   -0.8731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5542    3.3486    0.0930 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7702   -0.0225    2.3590 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3262    0.6251   -1.9035 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2039    0.1193   -1.0641 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8955    0.3427    0.3639 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5824   -0.0982    0.2237 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0754   -1.4659    0.3952 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4038   -1.5395   -0.3571 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2828   -0.3345   -0.0163 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5114    0.9776   -0.1957 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7961    0.0636    1.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3280    2.1775    0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5691    0.3900   -0.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2600   -1.6598    1.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2355   -1.6200   -1.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6481   -0.4308    1.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2652    1.1419   -1.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6995    0.1093   -1.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5714    2.1016    1.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2571    2.2843   -0.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8271    0.5014    0.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3320   -3.3411    0.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9266   -2.7606   -0.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1070   -0.2432   -1.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7316    3.2407    0.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  2 26  1  0  0  0  0
  3 12  1  0  0  0  0
  3 27  1  0  0  0  0
  4 13  1  0  0  0  0
  4 28  1  0  0  0  0
  5 16  1  0  0  0  0
  5 29  1  0  0  0  0
  6 15  2  0  0  0  0
  7 17  2  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 22  1  0  0  0  0
  9 15  1  0  0  0  0
  9 17  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 21  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01823

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC[C@H]1O[C@]2(NC(=O)NC2=O)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C8H12N2O7/c11-1-2-3(12)4(13)5(14)8(17-2)6(15)9-7(16)10-8/h2-5,11-14H,1H2,(H2,9,10,15,16)/t2-,3-,4+,5-,8-/m1/s1

> <INCHI_KEY>
QRXBDPYWCAAAAI-UXDJRKLDSA-N

> <FORMULA>
C8H12N2O7

> <MOLECULAR_WEIGHT>
248.1901

> <EXACT_MASS>
248.064450748

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.057586090791038554

> <JCHEM_AVERAGE_POLARIZABILITY>
21.360730731211937

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5R,7R,8S,9S,10R)-8,9,10-trihydroxy-7-(hydroxymethyl)-6-oxa-1,3-diazaspiro[4.5]decane-2,4-dione

> <ALOGPS_LOGP>
-2.32

> <JCHEM_LOGP>
-3.325497211666667

> <ALOGPS_LOGS>
-0.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.577010217125236

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.21418612132456

> <JCHEM_PKA_STRONGEST_BASIC>
-2.98087799664928

> <JCHEM_POLAR_SURFACE_AREA>
148.35

> <JCHEM_REFRACTIVITY>
48.966

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.30e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$