11840917
  -OEChem-10051721013D

 41 42  0     1  0  0  0  0  0999 V2000
    0.2312    1.8287   -0.5969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1862    0.0066   -0.3872 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2404   -0.5660   -2.2878 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7965    2.4373    0.7681 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4999    0.3194   -0.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071   -0.3202   -0.8563 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4386    0.7758   -0.3644 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5183    0.5963    1.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7179   -0.5811   -0.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9970    0.7839    1.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7695    0.0359    0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4521   -1.4373   -0.3811 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5439   -0.2808   -0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9071   -1.5322   -0.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0475    0.6097   -0.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5163    1.7791    0.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2690   -1.9984    0.9666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1192   -2.4565    2.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6856    1.2637   -0.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0819   -1.2665   -0.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5073    1.2923   -1.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1250   -0.2607    1.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352    1.4773    1.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0674   -0.6232   -1.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5016   -1.6062   -0.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8166   -1.9719   -1.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4560    0.0069   -0.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8100   -0.4748    0.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2350    0.4072    2.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2618    1.8473    1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3966    0.7400   -0.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4302   -0.7286    0.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4144   -2.4498   -0.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9561   -1.4735   -1.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7336    2.5380    0.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3608    1.2838    1.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3746   -1.0045   -2.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9842   -1.2248   -2.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5485    1.7748    0.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9810    2.8364   -0.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9861   -2.8623    3.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3  6  1  0  0  0  0
  3 37  1  0  0  0  0
  3 38  1  0  0  0  0
  4 16  1  0  0  0  0
  4 39  1  0  0  0  0
  4 40  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  6 15  1  0  0  0  0
  6 20  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  3  0  0  0  0
 18 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07356

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](N)(C1CCCC1)C(=O)N1[C@]([H])(CN)CC[C@]1([H])C#C

> <INCHI_IDENTIFIER>
InChI=1S/C14H23N3O/c1-2-11-7-8-12(9-15)17(11)14(18)13(16)10-5-3-4-6-10/h1,10-13H,3-9,15-16H2/t11-,12-,13-/m0/s1

> <INCHI_KEY>
XYVMJMYCUZCIPB-AVGNSLFASA-N

> <FORMULA>
C14H23N3O

> <MOLECULAR_WEIGHT>
249.3519

> <EXACT_MASS>
249.184112373

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9557235066009644

> <JCHEM_AVERAGE_POLARIZABILITY>
28.334137035784895

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-amino-1-[(2S,5R)-2-(aminomethyl)-5-ethynylpyrrolidin-1-yl]-2-cyclopentylethan-1-one

> <ALOGPS_LOGP>
0.46

> <JCHEM_LOGP>
0.3310356956666664

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
9.256474114483312

> <JCHEM_POLAR_SURFACE_AREA>
72.35

> <JCHEM_REFRACTIVITY>
70.91969999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$