156588934
  -OEChem-04242409472D

 48 52  0     1  0  0  0  0  0999 V2000
    9.7282    2.1740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5412    0.4521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7976    1.8919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9473   -3.2603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.4556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3885    3.8496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1259    1.1511    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6229    0.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6018    0.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7097    1.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8459   -0.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1317    1.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0412   -1.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2364   -0.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5471    0.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2579   -0.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8792    1.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9473   -1.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5901    0.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9007    0.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5931    2.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5309   -2.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9057    1.7307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0556    0.0331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8124   -0.3070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6644   -0.1289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2218    0.4857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    1.3510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9034    2.0710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1551   -1.0315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4128   -0.2431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6264   -1.5386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4559   -1.5386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0718    1.7900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9834   -0.0839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4867    1.4560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1509   -2.4556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1399   -3.8496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.8356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 21  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  4 45  1  0  0  0  0
  5 24  1  0  0  0  0
  5 27  2  0  0  0  0
  6 21  3  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  1  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 13 14  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 41  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  2  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 44  1  0  0  0  0
 25 26  2  0  0  0  0
 25 46  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 47  1  0  0  0  0
 28 29  3  0  0  0  0
 29 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
156588934

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
749

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAWLFgAA8QAAAAAAAAFgB/AAAHgAQAAAADCjBmwQ98N/JkAD4Gjd3dAiCgCmxAqAJ2aGoZJiIaPLAmbGUIAhohgLIyCcYgcAOgAAAQAASAAAAAACAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-[4-(5-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)indoline-1-carbonyl]pyrrolidine-1-carbonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-[[4-(5-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,3-dihydroindol-1-yl]-oxomethyl]-1-pyrrolidinecarbonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-[4-(5-ethynyl-1<I>H</I>-pyrrolo[2,3-b]pyridin-3-yl)-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile

> <PUBCHEM_IUPAC_NAME>
(2S)-2-[4-(5-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-[[4-(5-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,3-dihydroindol-1-yl]carbonyl]pyrrolidine-1-carbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-[4-(5-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)indoline-1-carbonyl]pyrrolidine-1-carbonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H19N5O/c1-2-15-11-18-19(13-26-22(18)25-12-15)16-5-3-6-20-17(16)8-10-28(20)23(29)21-7-4-9-27(21)14-24/h1,3,5-6,11-13,21H,4,7-10H2,(H,25,26)/t21-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FYMVGXGSNIVSKY-NRFANRHFSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
381.15896025

> <PUBCHEM_MOLECULAR_FORMULA>
C23H19N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
381.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CC1=CC2=C(NC=C2C3=C4CCN(C4=CC=C3)C(=O)C5CCCN5C#N)N=C1

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CC1=CC2=C(NC=C2C3=C4CCN(C4=CC=C3)C(=O)[C@@H]5CCCN5C#N)N=C1

> <PUBCHEM_CACTVS_TPSA>
76

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
381.15896025

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
14  15  8
14  16  8
15  17  8
16  19  8
17  20  8
18  22  8
18  23  8
19  20  8
22  24  8
22  25  8
25  26  8
26  27  8
4  23  8
4  24  8
5  24  8
5  27  8
7  12  5

$$$$
