5289310
  -OEChem-10051720243D

 26 27  0     1  0  0  0  0  0999 V2000
    1.6184   -0.2932    0.0583 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4651    0.4295    0.5709 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3122    1.7963   -0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1798    2.1520   -0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8640   -0.1970    0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7981    0.7891   -0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2388   -1.5296    0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1139    0.4636   -0.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8585    0.3903    0.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5610   -1.8682    0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4913   -0.8790   -0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0193   -0.3329   -0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9733   -0.9210   -0.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5271    0.5597    1.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5991    1.7248   -1.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9312    2.5785    0.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4845    2.7768   -0.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4235    2.6489    0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6338   -1.2300    0.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5317   -2.2992    0.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8377    1.2283   -0.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8845    1.4026   -0.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9553    0.4784    1.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8757   -2.9071    0.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5168   -1.1615   -0.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8194   -1.4429   -0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  2  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  3  0  0  0  0
 13 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03894

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(CCC2=C1C=CC=C2)NCC#C

> <INCHI_IDENTIFIER>
InChI=1S/C12H13N/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12/h1,3-6,12-13H,7-9H2/t12-/m0/s1

> <INCHI_KEY>
RUOKEQAAGRXIBM-LBPRGKRZSA-N

> <FORMULA>
C12H13N

> <MOLECULAR_WEIGHT>
171.2383

> <EXACT_MASS>
171.104799421

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9614720765641678

> <JCHEM_AVERAGE_POLARIZABILITY>
20.137591359638538

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S)-N-(prop-2-yn-1-yl)-2,3-dihydro-1H-inden-1-amine

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
2.3039019329999997

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.397161073617076

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
54.46700000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$