181139
  -OEChem-10261720073D

 25 26  0     1  0  0  0  0  0999 V2000
    1.7813    0.7570    0.2601 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.8655    0.6227   -0.6117 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8955    0.2068   -0.8087 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6309   -1.0863   -1.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5243   -1.3983    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6488   -0.0812    0.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5358    0.0413   -0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6585    2.1508    0.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8538   -0.8005    0.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5666    0.7248   -0.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1790   -0.9319    1.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1386   -0.2051    0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9433    0.9049   -1.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2663   -0.9029   -2.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9681   -1.9194   -1.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5076   -1.7663   -0.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0774   -2.1224    0.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3642    0.1410    1.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7160    2.8068   -0.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4730    2.3801    1.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6961    2.2659    1.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0936   -1.3623    1.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3811    1.3974   -1.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4522   -1.5817    1.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1865   -0.2722    0.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  2  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  2  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
M  CHG  1   1   1
M  END
> <DATABASE_ID>
DBMET01717

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]C1=[N+](C([H])([H])[H])[C@]([H])(C2=C([H])N=C([H])C([H])=C2[H])C([H])([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6-8,10H,3,5H2,1H3/q+1/t10-/m0/s1

> <INCHI_KEY>
GTQXYYYOJZZJHL-JTQLQIEISA-N

> <FORMULA>
C10H13N2

> <MOLECULAR_WEIGHT>
161.227

> <EXACT_MASS>
161.107324847

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
18.122904833035093

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-methyl-2-(pyridin-3-yl)-3,4-dihydro-2H-pyrrol-1-ium

> <ALOGPS_LOGP>
-1.95

> <JCHEM_LOGP>
-2.8685199051384123

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
4.461617705167328

> <JCHEM_POLAR_SURFACE_AREA>
15.9

> <JCHEM_REFRACTIVITY>
59.80490000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-methyl-2-(pyridin-3-yl)-3,4-dihydro-2H-pyrrol-1-ium

> <JCHEM_VEBER_RULE>
1

$$$$