441360
  -OEChem-04242409022D

 21 22  0     1  0  0  0  0  0999 V2000
    4.2320    1.8730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5070    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3660    1.3730    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3660    1.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4649    0.3465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2056    1.9719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2584    1.9836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834    1.1610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    2.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    1.5630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  6  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  2  0  0  0  0
  7 18  1  0  0  0  0
  8 10  2  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
441360

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
116

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByAAAAAAAAAAAAAAAAGAAAAAAAAAAwAAAAAAAAAAABAAAAHAAQAAAADSjBGAQwAIBAAACAAiBCAAACAAAgAAAIiIAAAIgIICKAkRGAIAAgkAAIiAcQgMAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S)-2-phenylcyclopropanamine

> <PUBCHEM_IUPAC_CAS_NAME>
(1S)-2-phenyl-1-cyclopropanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>)-2-phenylcyclopropan-1-amine

> <PUBCHEM_IUPAC_NAME>
(1S)-2-phenylcyclopropan-1-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S)-2-phenylcyclopropan-1-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(1S)-2-phenylcyclopropyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H11N/c10-9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6,10H2/t8?,9-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AELCINSCMGFISI-GKAPJAKFSA-N

> <PUBCHEM_XLOGP3>
1.5

> <PUBCHEM_EXACT_MASS>
133.089149355

> <PUBCHEM_MOLECULAR_FORMULA>
C9H11N

> <PUBCHEM_MOLECULAR_WEIGHT>
133.19

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C1N)C2=CC=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@@H](C1C2=CC=CC=C2)N

> <PUBCHEM_CACTVS_TPSA>
26

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
133.089149355

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
3  1  6
2  5  3
5  6  8
5  7  8
6  8  8
7  9  8
8  10  8
9  10  8

$$$$
