644354
  -OEChem-04202401162D

 25 27  0     0  0  0  0  0  0999 V2000
    4.6783   -1.9358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103    2.5252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    0.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    0.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    1.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    1.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318    2.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -1.1311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -2.5252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.3211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.9411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3815    0.3689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7144    1.2406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8848    1.9087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2177    2.7804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1 17  1  0  0  0  0
  2 14  2  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6 16  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  2  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  2  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
644354

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
211

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzAAAAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgB/AAAHAAQAAAADAjBHgQ8wPLJkACgAzRnRACCgCAxAiAI2aA4ZJgIIOLAkZGEIAhgkADIyAcQgMAOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(4-pyridyl)-1H-indole

> <PUBCHEM_IUPAC_CAS_NAME>
3-pyridin-4-yl-1H-indole

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-pyridin-4-yl-1<I>H</I>-indole

> <PUBCHEM_IUPAC_NAME>
3-pyridin-4-yl-1H-indole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-pyridin-4-yl-1H-indole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(4-pyridyl)-1H-indole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H10N2/c1-2-4-13-11(3-1)12(9-15-13)10-5-7-14-8-6-10/h1-9,15H

> <PUBCHEM_IUPAC_INCHIKEY>
LLJRXVHJOJRCSM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.8

> <PUBCHEM_EXACT_MASS>
194.084398327

> <PUBCHEM_MOLECULAR_FORMULA>
C13H10N2

> <PUBCHEM_MOLECULAR_WEIGHT>
194.23

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=CN2)C3=CC=NC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=CN2)C3=CC=NC=C3

> <PUBCHEM_CACTVS_TPSA>
28.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
194.084398327

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  5  8
1  6  8
10  11  8
12  14  8
13  15  8
2  14  8
2  15  8
3  4  8
3  5  8
3  8  8
4  6  8
5  9  8
7  12  8
7  13  8
8  10  8
9  11  8

$$$$