4688
  -OEChem-10051719393D

 25 25  0     1  0  0  0  0  0999 V2000
   -1.3584   -0.1102    0.1542 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2863   -0.3383    1.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0753   -0.1880    0.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6641   -0.3216    0.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2688    1.2407   -0.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6947   -1.2951   -0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6916    1.0556    0.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559   -1.1560   -0.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9528    1.1946   -0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850    0.0888   -0.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7445   -0.1534   -0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6333   -0.0170   -0.9945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3667   -1.3528    1.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3714    0.3389    1.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7201   -1.3410    1.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8171    0.3653    1.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3868    1.3633   -1.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2640    2.0126    0.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0948    1.4720   -1.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132   -2.2689   -0.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2191    1.9234    0.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4480   -2.0169   -1.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4442    2.1632   -0.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5673    0.1970   -1.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4211    0.1044   -1.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  2  0  0  0  0
  7 21  1  0  0  0  0
  8 10  2  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  3  0  0  0  0
 12 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01626

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(CC#C)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H13N/c1-3-9-12(2)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3

> <INCHI_KEY>
DPWPWRLQFGFJFI-UHFFFAOYSA-N

> <FORMULA>
C11H13N

> <MOLECULAR_WEIGHT>
159.2276

> <EXACT_MASS>
159.104799421

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9180841566745356

> <JCHEM_AVERAGE_POLARIZABILITY>
18.780968705052157

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
benzyl(methyl)(prop-2-yn-1-yl)amine

> <ALOGPS_LOGP>
2.05

> <JCHEM_LOGP>
2.142725628999999

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.049514586175794

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
52.18090000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$