Mrv0541 02231219032D          

 14 15  0  0  1  0            999 V2000
    9.1230   -8.9159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2907   -7.7610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5207   -9.2130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4736  -11.7605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7361   -9.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1882   -9.6980    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8556   -9.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6007   -8.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7757   -8.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1882  -10.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4736  -10.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1882  -12.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9026  -10.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9026  -11.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0001324

> <DATABASE_NAME>
bmdb

> <SMILES>
OCN1[C@@H](CCC1=O)C1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N2O2/c13-7-12-9(3-4-10(12)14)8-2-1-5-11-6-8/h1-2,5-6,9,13H,3-4,7H2/t9-/m0/s1

> <INCHI_KEY>
GQUFOBHEPVFQMD-VIFPVBQESA-N

> <FORMULA>
C10H12N2O2

> <MOLECULAR_WEIGHT>
192.2145

> <EXACT_MASS>
192.089877638

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
19.369557697079934

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5S)-1-(hydroxymethyl)-5-(pyridin-3-yl)pyrrolidin-2-one

> <ALOGPS_LOGP>
-0.66

> <JCHEM_LOGP>
-0.3693665419999999

> <ALOGPS_LOGS>
-0.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.004888910066967

> <JCHEM_PKA_STRONGEST_BASIC>
4.78874951524906

> <JCHEM_POLAR_SURFACE_AREA>
53.43

> <JCHEM_REFRACTIVITY>
50.3823

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.10e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S)-1-(hydroxymethyl)-5-(pyridin-3-yl)pyrrolidin-2-one

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0001324

> <GENERIC_NAME>
N'-Hydroxymethylnorcotinine

> <SYNONYMS>
(5S)-1-(hydroxymethyl)-5-(3-pyridinyl)-2-Pyrrolidinone; (S)-1-(hydroxymethyl)-5-(3-pyridinyl)-2-Pyrrolidinone; N'-hydroxymethyl-norcotinine; N-(hydroxymethyl)-norcotinine; N-Hydroxymethylnorcotinine

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