Mrv0541 05041407262D          

  7  7  0  0  0  0            999 V2000
   -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
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  2  0  0  0  0
M  END
> <DATABASE_ID>
DB12521

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1CCCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3

> <INCHI_KEY>
SECXISVLQFMRJM-UHFFFAOYSA-N

> <FORMULA>
C5H9NO

> <MOLECULAR_WEIGHT>
99.1311

> <EXACT_MASS>
99.068413915

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.0178802549290677e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
10.702905175390992

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methylpyrrolidin-2-one

> <ALOGPS_LOGP>
-0.72

> <JCHEM_LOGP>
-0.35593323266666665

> <ALOGPS_LOGS>
0.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.695104608365737

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
27.1546

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.53e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB12521

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Methyl pyrrolidone

> <SYNONYMS>
1-methyl-2-pyrrolidinone; 1-methyl-2-pyrrolidone; 1-methyl-5-pyrrolidinone; 1-methylpyrrolidinone; Methylpyrrolidone; N-methyl-2-pyrrolidone; N-methyl-pyrrolidone; N-methylpyrrolidone; NMP

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