164682
  -OEChem-10191521332D

 24 25  0     0  0  0  0  0  0999 V2000
    2.0000    0.0103    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -1.7944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441    1.9223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550    0.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -0.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335    0.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8344    1.3852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2411    0.8529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7479   -0.9897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369   -2.3838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8540    0.3521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4473    0.8844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.7997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7508    2.0502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7301    2.3838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3  9  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 11  1  0  0  0  0
  8 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  0  0  0  0
 11 13  2  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
164682

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
174

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzAQAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHQAQAAAADAjBHgw8wPLJkACgAzRnRACCgCAxAiAI2aA4ZJgIIOLAkZGEIAhgkADIyAcQgMAOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(5-fluoro-1H-indol-3-yl)ethanamine

> <PUBCHEM_IUPAC_CAS_NAME>
2-(5-fluoro-1H-indol-3-yl)ethanamine

> <PUBCHEM_IUPAC_NAME>
2-(5-fluoro-1H-indol-3-yl)ethanamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(5-fluoranyl-1H-indol-3-yl)ethanamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(5-fluoro-1H-indol-3-yl)ethylamine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H11FN2/c11-8-1-2-10-9(5-8)7(3-4-12)6-13-10/h1-2,5-6,13H,3-4,12H2

> <PUBCHEM_IUPAC_INCHIKEY>
ZKIORVIXEWIOGB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0.7

> <PUBCHEM_EXACT_MASS>
178.090627

> <PUBCHEM_MOLECULAR_FORMULA>
C10H11FN2

> <PUBCHEM_MOLECULAR_WEIGHT>
178.206143

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC2=C(C=C1F)C(=CN2)CCN

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC2=C(C=C1F)C(=CN2)CCN

> <PUBCHEM_CACTVS_TPSA>
41.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
178.090627

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
8

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
11  13  8
12  13  8
2  7  8
2  8  8
4  5  8
4  8  8
5  10  8
5  7  8
7  11  8

$$$$