5289474
  -OEChem-10051721243D

 43 44  0     1  0  0  0  0  0999 V2000
    2.8355    0.4478    0.3878 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.5152    0.0253   -0.1705 N   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7751   -1.3063   -1.3866 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8981   -0.4465   -0.3075 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2204   -1.7584    0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1208   -0.2407    0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7351   -1.7002    0.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8483    1.7741   -0.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3993    1.3709   -0.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4241    2.3368   -0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4385   -0.8879   -0.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8887   -0.3852   -0.6685 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3297   -0.2678    0.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7919    0.1785    1.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7953   -0.7495    0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9775    1.6091    0.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1709   -0.5381   -1.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9280   -2.6371   -0.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.8195    1.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7913    0.1306    1.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6270   -0.1441   -0.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9929   -2.0277    1.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2528   -2.3539   -0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1913    1.7401   -1.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5232    2.4376    0.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5755    1.8241   -0.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5399    1.3339   -1.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1553    2.5343    0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3855    3.2975   -0.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3717   -1.8771   -0.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1930   -1.0243   -1.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0042    0.5726   -1.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6738    0.4351    1.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1909   -1.2390    1.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9823    0.1674    2.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5842   -0.8464   -1.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0324   -2.1174   -0.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7560   -0.6316    0.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0376   -0.4821   -0.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5491   -1.8084    0.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2453    2.2864    0.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8809    1.6777   -0.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9751    1.9779    0.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08629

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](N)(CC(C)C)CN1CCC[N@@]2CCC[C@@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C13H27N3/c1-11(2)9-12(14)10-16-8-4-7-15-6-3-5-13(15)16/h11-13H,3-10,14H2,1-2H3/t12-,13+/m0/s1

> <INCHI_KEY>
SOQLOPQBSFMPNJ-QWHCGFSZSA-N

> <FORMULA>
C13H27N3

> <MOLECULAR_WEIGHT>
225.3736

> <EXACT_MASS>
225.220497879

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9592404488333963

> <JCHEM_AVERAGE_POLARIZABILITY>
27.68838999716172

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-[(8aR)-octahydropyrrolo[1,2-a]pyrimidin-1-yl]-4-methylpentan-2-amine

> <ALOGPS_LOGP>
1.40

> <JCHEM_LOGP>
1.473924226999999

> <ALOGPS_LOGS>
-1.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
9.649134032903243

> <JCHEM_POLAR_SURFACE_AREA>
32.5

> <JCHEM_REFRACTIVITY>
69.3348

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$