533975
  -OEChem-10051720383D

 13 12  0     0  0  0  0  0  0999 V2000
   -1.5843   -1.4558    0.3618 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.9227    0.2772    0.8447 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3770    0.1317   -1.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5756   -0.4981   -0.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8553    0.1961   -0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4358    1.3488    0.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1525   -0.4346   -1.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6518    1.1444   -1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3818   -1.5242    0.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4402   -0.5226   -0.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1288    1.1764    0.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3342    1.3700    0.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0224    2.3047   -0.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04592

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OCCC(Br)=C

> <INCHI_IDENTIFIER>
InChI=1S/C4H7BrO/c1-4(5)2-3-6/h6H,1-3H2

> <INCHI_KEY>
RTKMFQOHBDVEBC-UHFFFAOYSA-N

> <FORMULA>
C4H7BrO

> <MOLECULAR_WEIGHT>
151.002

> <EXACT_MASS>
149.968027493

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-8.579840924663605e-10

> <JCHEM_AVERAGE_POLARIZABILITY>
11.372681853872095

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-bromobut-3-en-1-ol

> <ALOGPS_LOGP>
1.05

> <JCHEM_LOGP>
0.6741035416666665

> <ALOGPS_LOGS>
-0.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.902286621657826

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4041398316868676

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
29.823599999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.94e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$