Mrv1572004191601592D          

  8  8  0  0  0  0            999 V2000
   -1.0558    1.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  2  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM007249

> <DATABASE_NAME>
chemdb

> <SMILES>
C=CN1CCCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H9NO/c1-2-7-5-3-4-6(7)8/h2H,1,3-5H2

> <INCHI_KEY>
WHNWPMSKXPGLAX-UHFFFAOYSA-N

> <FORMULA>
C6H9NO

> <MOLECULAR_WEIGHT>
111.144

> <EXACT_MASS>
111.068413914

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
11.901234218952183

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-ethenylpyrrolidin-2-one

> <ALOGPS_LOGP>
-0.11

> <JCHEM_LOGP>
0.1487411673333332

> <ALOGPS_LOGS>
0.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.041637145963174

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
30.846799999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.52e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-vinylpyrrolidone

> <JCHEM_VEBER_RULE>
1

> <NAME>
POLYVINYLPYRROLIDONE

> <CAS>
9003-39-8

> <SYNONYMS>
1-ethenylpyrrolidin-2-one; <i>N</i>-Vinyl-2-pyrrolidone; N-Vinyl-2-pyrrolidinone; N-Vinyl-2-pyrrolidone; N-Vinyl-pyrrolidinone; Polyvidone; Polyvinyl pyrrolidone

> <TYPES>
Human Neurotoxin

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