3052776
  -OEChem-05112402482D

 26 27  0     1  0  0  0  0  0999 V2000
    4.9889    0.0293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.9212    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2619   -1.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    0.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    1.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5888    2.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2908   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7227   -2.1406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7227   -1.3112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272   -3.0976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2156   -2.8399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5749    0.4908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9880   -0.3841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5812    0.1482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.9159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.5359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7814    2.7259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  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
> <PUBCHEM_COMPOUND_CID>
3052776

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
212

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByAAAAAAAAAAAAAAAAAAAAAYAAAAAwAAAAAAAAAGABAAAAHAAQAAAADCjBGAQwAILAAADAGiBCAACCAAAgAAAIiIAIBIgIICKAkRGEIAhgkACIiAcQgIAOgAAAAAAQAAAAAAAAACAAACAACQAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R)-N-prop-2-ynylindan-1-amine

> <PUBCHEM_IUPAC_CAS_NAME>
(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>)-<I>N</I>-prop-2-ynyl-2,3-dihydro-1<I>H</I>-inden-1-amine

> <PUBCHEM_IUPAC_NAME>
(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(1R)-indan-1-yl]-propargyl-amine

> <PUBCHEM_IUPAC_INCHI>
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-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RUOKEQAAGRXIBM-GFCCVEGCSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
171.104799419

> <PUBCHEM_MOLECULAR_FORMULA>
C12H13N

> <PUBCHEM_MOLECULAR_WEIGHT>
171.24

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCNC1CCC2=CC=CC=C12

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCN[C@@H]1CCC2=CC=CC=C12

> <PUBCHEM_CACTVS_TPSA>
12

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
171.104799419

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
2  1  6
10  11  8
5  6  8
5  7  8
6  8  8
7  10  8
8  11  8

$$$$