7697
  -OEChem-10051719243D

 24 24  0     1  0  0  0  0  0999 V2000
   -5.0723    0.6033   -0.3525 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6065   -0.6995    0.3757 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3788   -1.0738    0.7559 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1426    0.4536   -0.7421 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8811   -0.1336   -0.1989 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5286    0.3812    0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8959    0.9958   -0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7179   -0.3956    0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1886    0.8611    0.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5799   -1.3469   -0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5377    1.1705    0.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9289   -1.0374   -0.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4080    0.2214   -0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7829   -0.6777   -1.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1870    1.1386   -0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6291    0.8328    1.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0616    1.4975    0.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5774    1.7393   -1.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5518    1.6185    1.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2108   -2.3282   -0.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4708   -0.6158    1.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8987    2.1531    0.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5953   -1.7870   -0.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4108   -0.2089   -0.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  4  7  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  0  0  0  0
 11 13  2  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00856

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OCC(O)COC1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H11ClO3/c10-7-1-3-9(4-2-7)13-6-8(12)5-11/h1-4,8,11-12H,5-6H2

> <INCHI_KEY>
MXOAEAUPQDYUQM-UHFFFAOYSA-N

> <FORMULA>
C9H11ClO3

> <MOLECULAR_WEIGHT>
202.635

> <EXACT_MASS>
202.039671925

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.4013810778793386e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
20.104499702005157

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-chlorophenoxy)propane-1,2-diol

> <ALOGPS_LOGP>
1.46

> <JCHEM_LOGP>
1.0991822726666667

> <ALOGPS_LOGS>
-1.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.562425998831761

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.624307810791906

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9686164080737774

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
49.58080000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$