23615292
  -OEChem-10261720073D

 27 28  0     1  0  0  0  0  0999 V2000
    1.1126   -1.1609   -1.3855 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6278    0.8579   -0.1637 N   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4943    1.2000    0.7727 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8242   -0.3833   -0.2133 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3667   -1.1815    0.9897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7186   -0.5548    1.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9779    0.4535    0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6803   -0.1664   -0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6261    1.6434   -1.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5934   -1.0834   -0.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1774    0.9491    0.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9566   -0.8600   -0.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3518    0.2864    0.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4942   -2.2441    0.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7221   -1.1129    1.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6573   -0.0513    2.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5126   -1.3055    1.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5740    1.2973    0.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5155   -0.0246   -0.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6083    1.9287   -1.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0828    1.1127   -2.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1824    2.5752   -1.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6568   -0.7473   -2.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2663   -1.9828   -1.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5293    1.7022    1.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6866   -1.5625   -0.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4035    0.5063    0.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 23  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  2  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01718

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BOQRPPFUUSHFGW-SNVBAGLBSA-N/SDF?record_type=3d

> <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

$$$$