Mrv1718010261720072D          

 26 27  0  0  1  0            999 V2000
    2.4530    5.7382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9010    5.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1559    4.3405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6039    3.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3926    3.4854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7969    3.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5420    4.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2650    4.8551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0940    5.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8391    6.0812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2449    3.2858    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3071    3.8989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9123    2.8009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6969    3.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3670    2.2997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0436    2.3072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4870    2.8184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6574    2.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4924    1.2079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1104    1.3268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1676    2.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091    1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2824    1.1993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4226    2.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9956    3.3943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2350    2.6576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11  6  1  1  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 11 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01718

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]C1=NC([H])=C(C([H])=C1[H])[C@@]1(O)N(C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H]

> <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>
19.22847091758068

> <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>
12.322304967794793

> <JCHEM_PKA_STRONGEST_BASIC>
7.107963304506734

> <JCHEM_POLAR_SURFACE_AREA>
36.36000000000001

> <JCHEM_REFRACTIVITY>
51.2327

> <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

> <DRUGBANK_ID>
DBMET01718

> <NAME>
2'-Hydroxynicotine

$$$$