26757
  -OEChem-10051719283D

 31 31  0     1  0  0  0  0  0999 V2000
   -2.0759   -0.1101   -0.2416 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7117    0.1461    0.2301 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2983   -0.4049   -0.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5554    1.6500    0.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7388   -0.2250   -0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0500    0.3942    0.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2732   -1.5396   -0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4121    0.9294   -0.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3614   -1.2176    0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7427    1.0957   -0.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6921   -1.0512    0.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3829    0.1054    0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4193    0.1944    0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426    0.0331   -0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5388   -0.3558    1.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1439    0.0670   -1.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1761   -1.4802   -0.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1226    2.0142    1.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8422    2.2293   -0.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4753    1.9171    0.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9280   -0.0814    1.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9723    1.4755    0.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7486   -1.8806   -1.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3150   -1.8002   -0.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9576   -2.1492    0.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9273    1.7038   -1.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8317   -2.1206    0.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2811    1.9955   -0.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1903   -1.8219    1.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4191    0.2348    0.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5388   -0.1105   -0.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 15  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  2  0  0  0  0
  9 27  1  0  0  0  0
 10 12  2  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  3  0  0  0  0
 14 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01037

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@H](CC1=CC=CC=C1)N(C)CC#C

> <INCHI_IDENTIFIER>
InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/t12-/m1/s1

> <INCHI_KEY>
MEZLKOACVSPNER-GFCCVEGCSA-N

> <FORMULA>
C13H17N

> <MOLECULAR_WEIGHT>
187.286

> <EXACT_MASS>
187.136099551

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
22.6926793199976

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl[(2R)-1-phenylpropan-2-yl](prop-2-yn-1-yl)amine

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
2.847961858666666

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.673062124439458

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
61.35470000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
selegiline

> <JCHEM_VEBER_RULE>
1

$$$$