Mrv1652305261923552D          

  7  7  0  0  0  0            999 V2000
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  5  2  2  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB01447

> <DATABASE_NAME>
YMDB

> <SMILES>
OCC1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C5H6OS/c6-4-5-2-1-3-7-5/h1-3,6H,4H2

> <INCHI_KEY>
ZPHGMBGIFODUMF-UHFFFAOYSA-N

> <FORMULA>
C5H6OS

> <MOLECULAR_WEIGHT>
114.166

> <EXACT_MASS>
114.013935504

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
11.559297715443586

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(thiophen-2-yl)methanol

> <ALOGPS_LOGP>
0.96

> <JCHEM_LOGP>
1.1187774216666666

> <ALOGPS_LOGS>
-1.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.5197989219363

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0088399515450623

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
29.7638

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxymethylthiophene

> <JCHEM_VEBER_RULE>
1

> <YMDB_ID>
YMDB01447

> <GENERIC_NAME>
2-thiophenemethanol

> <SYNONYMS>
2-(Hydroxymethyl)thiophene; 2-Hydroxymethylthiophene; 2-Thenyl alcohol; 2-Thienylmethanol; 2-Thiophenecarbinol; Thiophene-2-methanol; Thiophene, 2-(hydroxymethyl)-

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