Mrv1652305111819132D          

 13 14  0  0  0  0            999 V2000
   -2.3390    0.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0535    0.5363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7681    0.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7681   -0.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0536   -1.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3390   -0.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6258   -0.3786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8683   -0.7775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3160   -1.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6219   -1.1132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7287   -2.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5355   -1.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6969    0.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
  6 10  1  0  0  0  0
 10  7  1  6  0  0  0
  8 13  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0001329

> <DATABASE_NAME>
bmdb

> <SMILES>
CN1CCC[C@@]1(O)C1=CC=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N2O/c1-12-7-3-5-10(12,13)9-4-2-6-11-8-9/h2,4,6,8,13H,3,5,7H2,1H3/t10-/m1/s1

> <INCHI_KEY>
BOQRPPFUUSHFGW-SNVBAGLBSA-N

> <FORMULA>
C10H14N2O

> <MOLECULAR_WEIGHT>
178.235

> <EXACT_MASS>
178.110613079

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
19.352886462170662

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-1-methyl-2-(pyridin-3-yl)pyrrolidin-2-ol

> <ALOGPS_LOGP>
-0.01

> <JCHEM_LOGP>
0.7441491849999999

> <ALOGPS_LOGS>
-0.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.32230496779479

> <JCHEM_PKA_STRONGEST_BASIC>
7.1079633045067325

> <JCHEM_POLAR_SURFACE_AREA>
36.36000000000001

> <JCHEM_REFRACTIVITY>
51.23270000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-1-methyl-2-(pyridin-3-yl)pyrrolidin-2-ol

> <JCHEM_VEBER_RULE>
1

> <BMDB_ID>
BMDB0001329

> <GENERIC_NAME>
2'-Hydroxynicotine

> <SYNONYMS>
2-hydroxynicotine

$$$$