62277
  -OEChem-06291818203D

 33 33  0     1  0  0  0  0  0999 V2000
    0.8638   -1.6470    1.6272 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4195    1.1280   -1.0146 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4250    3.4099    0.2496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1622   -2.1021   -1.1105 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5119   -2.3571   -0.5509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3067    0.9059    1.5021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4192   -0.7787   -0.7486 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    1.2685   -0.2312 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8444   -0.0082   -0.0605 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4488   -0.4921    0.3604 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2020   -0.2865   -0.2471 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3250    0.4872    0.5991 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2183   -0.6895    0.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4767    0.6831   -0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8090    2.5398   -0.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6358   -0.7970   -1.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5712   -1.4002    0.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1369    0.2524    0.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5737   -0.1165    0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992    1.0475    1.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6387    2.9842   -1.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0393    2.3753   -1.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1772   -0.3123   -2.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4155   -0.8747   -1.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5172   -1.9179    1.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5082   -0.8423    0.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0345   -0.8431   -1.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1479    4.2467   -0.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7721   -2.4535   -0.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2741   -2.9502   -0.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6976   -0.5482    1.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8097    0.9515    0.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3327   -0.6482   -0.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 14  2  0  0  0  0
  3 15  1  0  0  0  0
  3 28  1  0  0  0  0
  4 16  1  0  0  0  0
  4 29  1  0  0  0  0
  5 17  1  0  0  0  0
  5 30  1  0  0  0  0
  6 18  2  0  0  0  0
  7 19  1  0  0  0  0
  7 33  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14173

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OCNC(=O)N(CO)C1N(CO)C(=O)N(CO)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H14N4O7/c13-1-9-7(18)10(2-14)5-6(17)12(4-16)8(19)11(5)3-15/h5,13-16H,1-4H2,(H,9,18)

> <INCHI_KEY>
SOROIESOUPGGFO-UHFFFAOYSA-N

> <FORMULA>
C8H14N4O7

> <MOLECULAR_WEIGHT>
278.2194

> <EXACT_MASS>
278.086248822

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
24.28959880786661

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[1,3-bis(hydroxymethyl)-2,5-dioxoimidazolidin-4-yl]-1,3-bis(hydroxymethyl)urea

> <ALOGPS_LOGP>
-2.20

> <JCHEM_LOGP>
-3.785840897999999

> <ALOGPS_LOGS>
-0.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.37226953230265

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.575115579456622

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0145888789064568

> <JCHEM_POLAR_SURFACE_AREA>
153.88000000000002

> <JCHEM_REFRACTIVITY>
56.016499999999986

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.91e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diazolidinyl urea

> <JCHEM_VEBER_RULE>
0

$$$$