5289295
  -OEChem-02122010373D

 29 30  0     1  0  0  0  0  0999 V2000
   -1.4069    0.1567   -0.0722 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3217   -0.3444   -0.9077 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1468   -1.8706   -0.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8429   -2.0924    0.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0264    0.1327   -0.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6845   -0.8596    0.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6084    1.3741   -0.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9298   -0.6270    0.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6956   -0.3772   -0.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4360    1.6214   -0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8698    1.6122   -0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5253    0.6193    0.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7900    0.1237    0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6901    0.5312    0.9991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4706   -0.0955   -1.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3176   -2.2512   -1.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0484   -2.4707   -0.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4235   -3.0080    0.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3289   -2.1168    1.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1186    2.1439   -1.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4350   -1.3894    1.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8869   -0.1107   -1.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7380   -1.4670   -0.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2932    2.0397    0.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4578    2.0308   -1.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5869    2.0436    0.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3505    2.5751   -0.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5048    0.8253    1.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4878    0.8932    1.6044 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 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  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 11  1  0  0  0  0
  7 20  1  0  0  0  0
  8 12  1  0  0  0  0
  8 21  1  0  0  0  0
  9 13  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  2  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  3  0  0  0  0
 14 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02211

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H15N/c1-3-10-14(2)13-9-8-11-6-4-5-7-12(11)13/h1,4-7,13H,8-10H2,2H3/t13-/m1/s1

> <INCHI_KEY>
CSVGVHNFFZWQJU-CYBMUJFWSA-N

> <FORMULA>
C13H15N

> <MOLECULAR_WEIGHT>
185.2649

> <EXACT_MASS>
185.120449485

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9665069079707285

> <JCHEM_AVERAGE_POLARIZABILITY>
21.694301601456846

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
2.6869498703333328

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.460249719663542

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
59.761700000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hadacidin

> <JCHEM_VEBER_RULE>
1

$$$$