10490725
  -OEChem-10101305022D

 32 34  0     1  0  0  0  0  0999 V2000
    4.6783   -1.1902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -0.2397    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.9244    0.3790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -0.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    0.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    0.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6353   -0.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    1.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6138   -0.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318    1.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9424    2.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -1.9950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -3.3890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7742    0.7966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9385    0.0167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.6150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.1850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.8050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8640    1.3785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4427   -1.3671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4492    1.7126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0279   -1.0330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.9950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3 16  2  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  2  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
 10 18  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  2  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  3  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10490725

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
339

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7AAAAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgB/AAAHAAIAAAADAjBHgQ8wPIIEADgGzRnRACShCAxAiAY2CA4ZJgIIOLA0dGEJAhgiADIyAcQgIAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-prop-2-ynyl-N-(4-pyridyl)indol-1-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-prop-2-ynyl-N-pyridin-4-yl-1-indolamine

> <PUBCHEM_IUPAC_NAME>
N-prop-2-ynyl-N-pyridin-4-ylindol-1-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-prop-2-ynyl-N-pyridin-4-yl-indol-1-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
indol-1-yl-propargyl-(4-pyridyl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H13N3/c1-2-12-18(15-7-10-17-11-8-15)19-13-9-14-5-3-4-6-16(14)19/h1,3-11,13H,12H2

> <PUBCHEM_IUPAC_INCHIKEY>
KUBLGYWISNGZNK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
247.110947

> <PUBCHEM_MOLECULAR_FORMULA>
C16H13N3

> <PUBCHEM_MOLECULAR_WEIGHT>
247.29452

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCN(C1=CC=NC=C1)N2C=CC3=CC=CC=C32

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCN(C1=CC=NC=C1)N2C=CC3=CC=CC=C32

> <PUBCHEM_CACTVS_TPSA>
21.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
247.110947

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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  4  8
1  6  8
11  13  8
12  13  8
14  16  8
15  17  8
3  16  8
3  17  8
4  5  8
4  9  8
5  11  8
5  7  8
6  7  8
8  14  8
8  15  8
9  12  8

$$$$