446727
  -OEChem-12271908473D

 32 33  0     1  0  0  0  0  0999 V2000
   -3.4419    3.8825   -0.4649 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.8437    0.2621    1.0333 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4628   -0.5467   -0.3300 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5980    3.0523    0.9415 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2628   -3.4101    0.1256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9077   -1.4910   -0.0479 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1302   -1.0803    0.1751 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8102   -2.4339    0.0403 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3497    0.2122   -0.7972 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5510   -0.9057    0.2530 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1971   -0.7139   -1.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8020    1.0763    0.3301 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0802    2.3196   -0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7030    0.0318    0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4147   -2.3802    0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0400   -0.0195    0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6881   -1.3601    0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8473    1.1732    0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4247    2.3312   -0.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6860    0.7930   -1.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0065   -1.7595    0.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5076   -0.2228   -1.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4968   -1.6700   -1.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5756    1.3559    1.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2414    2.0875   -0.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7774    2.9606   -0.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7456   -1.1263   -1.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2094    0.9872    0.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2250   -3.3606   -0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1493    3.8414    0.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8425    1.0979    0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4565    2.4750   -0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3  9  1  0  0  0  0
  3 27  1  0  0  0  0
  4 13  1  0  0  0  0
  4 30  1  0  0  0  0
  5 15  2  0  0  0  0
  6 17  2  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  2  0  0  0  0
 14 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03312

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(\C=C\Br)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H13BrN2O5/c12-2-1-6-4-14(11(18)13-10(6)17)9-3-7(16)8(5-15)19-9/h1-2,4,7-9,15-16H,3,5H2,(H,13,17,18)/b2-1+/t7-,8+,9+/m0/s1

> <INCHI_KEY>
ODZBBRURCPAEIQ-PIXDULNESA-N

> <FORMULA>
C11H13BrN2O5

> <MOLECULAR_WEIGHT>
333.135

> <EXACT_MASS>
332.000784183

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0018103066703868413

> <JCHEM_AVERAGE_POLARIZABILITY>
27.89768004590529

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(1E)-2-bromoethenyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <JCHEM_LOGP>
-0.49656743466666603

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.907905121599981

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.741494492426755

> <JCHEM_PKA_STRONGEST_BASIC>
-2.978083590515274

> <JCHEM_POLAR_SURFACE_AREA>
99.1

> <JCHEM_REFRACTIVITY>
67.6767

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-[(diaminomethylidene)amino]-1-oxopentan-2-yl]cyclopentanecarboxamide

> <JCHEM_VEBER_RULE>
0

$$$$