71384
  -OEChem-10051719133D

 35 36  0     1  0  0  0  0  0999 V2000
    5.0997   -1.5364    0.6984 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7534    2.5339   -0.9718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9489   -1.9124   -1.6378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0150    1.5087    1.2481 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8610   -0.1733    0.2942 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8737    0.1609    0.3389 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4278    0.5122   -0.1051 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4836   -0.2243   -0.1688 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4784   -0.6506    0.2456 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4648    0.5527    0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7874   -1.2931    0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0846    0.8313   -0.7459 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2865   -1.7004    1.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1740   -0.4583   -0.9524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7304    1.3275    0.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2038   -0.7971    0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4800    1.3910   -0.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5996   -0.9558   -0.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1727    0.8833    0.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3324   -1.1358   -0.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3347    1.2962   -0.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2612    1.0479    1.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6957   -1.7754   -0.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6787   -2.0511    0.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4654    1.7227   -0.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9597    0.4330   -1.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6875   -1.3659    2.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7759   -1.9174    1.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7374   -2.6641    1.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5791   -1.3567   -1.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0435    0.2317   -1.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6228    2.0817   -0.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5000    1.7928    1.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3780    0.8617   -0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4526   -0.5301   -0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 17  2  0  0  0  0
  3 18  2  0  0  0  0
  4 19  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 34  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 16  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 17  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 18  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 19  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00380

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H16N4O4/c1-7(15-5-10(18)13-11(19)6-15)2-14-3-8(16)12-9(17)4-14/h7H,2-6H2,1H3,(H,12,16,17)(H,13,18,19)/t7-/m0/s1

> <INCHI_KEY>
BMKDZUISNHGIBY-ZETCQYMHSA-N

> <FORMULA>
C11H16N4O4

> <MOLECULAR_WEIGHT>
268.2691

> <EXACT_MASS>
268.11715502

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
7.787489106205213e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
26.121810754804415

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(2S)-1-(3,5-dioxopiperazin-1-yl)propan-2-yl]piperazine-2,6-dione

> <ALOGPS_LOGP>
-1.05

> <JCHEM_LOGP>
-2.6526549413333336

> <ALOGPS_LOGS>
-1.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.800852830473877

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.198792823740805

> <JCHEM_PKA_STRONGEST_BASIC>
3.195816950138521

> <JCHEM_POLAR_SURFACE_AREA>
98.82

> <JCHEM_REFRACTIVITY>
64.2532

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$