2734054
  -OEChem-10051720123D

 19 19  0     1  0  0  0  0  0999 V2000
    0.7203    1.1645    0.1553 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6659   -0.4209   -0.1308 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3096    0.2411   -0.3238 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2131   -1.1058    0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7283   -0.9754    0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9921    0.5109   -0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6782    0.5855    0.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3385    0.2677   -1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1553   -1.9368   -0.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0669   -1.3032    1.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2020   -1.3484    0.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1199   -1.5539   -0.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7962    0.8769    0.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2782    0.7143   -1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6353    1.2640    1.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0024    1.5601   -0.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6481    0.6638    1.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5732   -0.1584    0.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4291   -1.3152    0.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1 15  1  0  0  0  0
  2  7  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03253

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC[C@@H]1CCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C5H12N2/c6-4-5-2-1-3-7-5/h5,7H,1-4,6H2/t5-/m0/s1

> <INCHI_KEY>
AUKXFNABVHIUAC-YFKPBYRVSA-N

> <FORMULA>
C5H12N2

> <MOLECULAR_WEIGHT>
100.1622

> <EXACT_MASS>
100.100048394

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.623510980713528

> <JCHEM_AVERAGE_POLARIZABILITY>
11.950649612575749

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2S)-pyrrolidin-2-yl]methanamine

> <ALOGPS_LOGP>
-0.69

> <JCHEM_LOGP>
-0.5242977436666667

> <ALOGPS_LOGS>
0.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
10.970714008988995

> <JCHEM_POLAR_SURFACE_AREA>
38.05

> <JCHEM_REFRACTIVITY>
29.8544

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.27e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$