6505368
  -OEChem-04081901563D

 37 38  0     1  0  0  0  0  0999 V2000
    0.7343    4.7641   -0.1407 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.9275    0.8779    0.1897 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.3375   -1.5745    0.9837 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8433   -4.3909   -0.1047 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6136   -0.0043    0.5281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6912   -2.1150    0.4485 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5622    1.5870   -1.2170 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0154   -0.2426   -0.2300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1357    2.4086   -0.2188 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3655    1.8084    1.2827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7444   -0.8519    0.1974 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8928    0.1446    0.1150 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9044   -3.1111   -0.7305 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4639   -2.0840    0.2440 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4952   -2.6058   -0.9940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8771   -1.9846    0.3396 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1357   -0.9089   -0.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2033    0.4114   -0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1426   -1.0259    0.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9220    1.5329   -0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4074    1.4273   -0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2982    2.8137   -0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0937    3.1236    0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5055   -3.2169   -1.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1493   -2.5316    0.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4709   -1.8499   -1.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2042   -3.3846   -1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3452   -2.7372    0.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4612   -0.3707   -1.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9654   -1.2835   -1.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4278   -5.0034   -0.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1281    0.4558   -0.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9029    0.0431    0.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8570    3.5428   -0.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1902    2.2372   -1.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9413    0.0345   -0.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5110    2.4574    0.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  2  0  0  0  0
  3 14  1  0  0  0  0
  3 16  1  0  0  0  0
  4 13  1  0  0  0  0
  4 31  1  0  0  0  0
  5 17  1  0  0  0  0
  6 19  2  0  0  0  0
  7 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 21  2  0  0  0  0
 11 16  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 19  1  0  0  0  0
 12 21  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 17  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 20  2  0  0  0  0
 18 32  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 34  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04438

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H14BrN2O8P/c12-2-1-6-4-14(11(17)13-10(6)16)9-3-7(15)8(22-9)5-21-23(18,19)20/h1-2,4,7-9,15H,3,5H2,(H,13,16,17)(H2,18,19,20)/b2-1+/t7-,8+,9+/m0/s1

> <INCHI_KEY>
LKWCVKAHHUJPQO-PIXDULNESA-N

> <FORMULA>
C11H14BrN2O8P

> <MOLECULAR_WEIGHT>
413.115

> <EXACT_MASS>
411.967114593

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
31.78918235916041

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,5R)-5-{5-[(1E)-2-bromoethenyl]-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl}-3-hydroxyoxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-0.76

> <JCHEM_LOGP>
-0.6201334659999994

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.258431720136967

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2327580082470444

> <JCHEM_PKA_STRONGEST_BASIC>
-3.240344164079422

> <JCHEM_POLAR_SURFACE_AREA>
145.63

> <JCHEM_REFRACTIVITY>
78.5496

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
seocalcitol

> <JCHEM_VEBER_RULE>
0

$$$$