73018988
  -OEChem-04162406252D

 51 55  0     1  0  0  0  0  0999 V2000
    9.8547    1.0994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764   -2.8236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1653    2.0499    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2764   -1.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5870   -0.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8762    0.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1439    2.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5655   -0.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4975    2.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600   -2.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9192    0.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2083    1.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2298    1.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8117    1.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4545    3.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7902    1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4330    3.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1009    2.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5587    1.9221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2687    0.6379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9796   -0.5188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9590    3.2083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0834    3.2557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0360    2.3802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4800   -2.0188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3125    0.3529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4009    2.2268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4690   -3.4129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8158    1.8927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6191    0.9225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0405    3.6681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.8288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2043    1.2566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6256    4.0022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7075    2.7964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.3288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  1 32  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  2 40  1  0  0  0  0
  3 10  2  0  0  0  0
  3 21  1  0  0  0  0
  4 13  2  0  0  0  0
  4 22  1  0  0  0  0
  5 29  2  0  0  0  0
  5 30  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  2  0  0  0  0
  8 12  2  0  0  0  0
  8 16  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  2  0  0  0  0
 10 13  1  0  0  0  0
 11 19  2  0  0  0  0
 11 20  1  0  0  0  0
 12 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 18  2  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 39  1  0  0  0  0
 18 41  1  0  0  0  0
 19 23  1  0  0  0  0
 19 42  1  0  0  0  0
 20 24  2  0  0  0  0
 20 43  1  0  0  0  0
 21 22  2  0  0  0  0
 21 25  1  0  0  0  0
 22 44  1  0  0  0  0
 23 26  2  0  0  0  0
 23 45  1  0  0  0  0
 24 26  1  0  0  0  0
 24 46  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 47  1  0  0  0  0
 27 29  1  0  0  0  0
 27 48  1  0  0  0  0
 28 30  2  0  0  0  0
 28 49  1  0  0  0  0
 29 50  1  0  0  0  0
 30 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
73018988

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
530

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gAAAAAAAAAAAAAAAAAAAAWAAAAA8eIEAAAAAAFgB/gAAHAAQAAAADCjBHwQ/8L7JkACgAzZnZACCgC2xEqAJ2aA4dJiIaOLA2dGUJAhokALIyCcQgMAOgAAAQAAAAAAAAACAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(1-phenylethyl)-3-[2-(4-pyridyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]aniline

> <PUBCHEM_IUPAC_CAS_NAME>
N-(1-phenylethyl)-3-(2-pyridin-4-yl-5H-pyrrolo[2,3-b]pyrazin-7-yl)aniline

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(1-phenylethyl)-3-(2-pyridin-4-yl-5<I>H</I>-pyrrolo[2,3-b]pyrazin-7-yl)aniline

> <PUBCHEM_IUPAC_NAME>
N-(1-phenylethyl)-3-(2-pyridin-4-yl-5H-pyrrolo[2,3-b]pyrazin-7-yl)aniline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(1-phenylethyl)-3-(2-pyridin-4-yl-5H-pyrrolo[2,3-b]pyrazin-7-yl)aniline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-phenylethyl-[3-[2-(4-pyridyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]phenyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H21N5/c1-17(18-6-3-2-4-7-18)29-21-9-5-8-20(14-21)22-15-27-25-24(22)30-23(16-28-25)19-10-12-26-13-11-19/h2-17,29H,1H3,(H,27,28)

> <PUBCHEM_IUPAC_INCHIKEY>
XSFOTTQSPANHMA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
391.17969569

> <PUBCHEM_MOLECULAR_FORMULA>
C25H21N5

> <PUBCHEM_MOLECULAR_WEIGHT>
391.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=CC=CC=C1)NC2=CC=CC(=C2)C3=CNC4=NC=C(N=C34)C5=CC=NC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1=CC=CC=C1)NC2=CC=CC(=C2)C3=CNC4=NC=C(N=C34)C5=CC=NC=C5

> <PUBCHEM_CACTVS_TPSA>
66.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
391.17969569

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
10  13  8
11  19  8
11  20  8
16  18  8
17  18  8
19  23  8
2  13  8
2  15  8
20  24  8
21  22  8
23  26  8
24  26  8
25  27  8
25  28  8
27  29  8
28  30  8
3  10  8
3  21  8
4  13  8
4  22  8
5  29  8
5  30  8
6  14  3
7  10  8
7  15  8
8  12  8
8  16  8
9  12  8
9  17  8

$$$$