3073
  -OEChem-02122010163D

 28 27  0     0  0  0  0  0  0999 V2000
    0.0052   -0.2661    0.1593 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2744    0.6444   -0.2328 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2730    0.6550   -0.2461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0071   -1.6239   -0.4826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5821    0.2703    0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5715    0.2523    0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0200   -0.3139    1.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5738    1.3069   -0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8900   -1.1186   -0.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8790   -1.1111   -0.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5787    1.3047   -0.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6344    0.2604    1.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6128    0.1910    1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0376    0.6976    2.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8659   -0.8275    2.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8929   -0.8565    2.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5960    1.0664   -0.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3173    2.2997    0.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5425    1.3760   -1.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9565   -1.3477   -0.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3537   -1.8896    0.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6104   -1.2116   -1.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9465   -1.3423   -0.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3492   -1.9075    0.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5927   -1.1592   -1.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5939    1.0419    0.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3222    2.2795    0.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5665    1.4271   -1.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02127

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)OP(C)(=O)OC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C7H17O3P/c1-6(2)9-11(5,8)10-7(3)4/h6-7H,1-5H3

> <INCHI_KEY>
WOAFDHWYKSOANX-UHFFFAOYSA-N

> <FORMULA>
C7H17O3P

> <MOLECULAR_WEIGHT>
180.1818

> <EXACT_MASS>
180.091530922

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
18.525714363858686

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
bis(propan-2-yl) methylphosphonate

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
1.4083941233333332

> <ALOGPS_LOGS>
-1.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.9011352421306835

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
44.477399999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hadacidin

> <JCHEM_VEBER_RULE>
1

$$$$