135205943
  -OEChem-04242409022D

 46 50  0     1  0  0  0  0  0999 V2000
    5.9062   -3.2016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633   -1.5068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2945   -1.9931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9511    2.8278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2892    3.5764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0820   -0.0044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5525   -2.6635    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9608   -3.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9552   -3.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1614   -2.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8469   -0.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5740   -2.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633    0.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3171   -0.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3171   -1.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4511    0.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4511   -1.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4511    1.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5851   -0.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5851   -1.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1882   -0.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464    1.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2558    1.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9570    2.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6678    1.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3107    3.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3910   -2.0649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3715   -3.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0908   -4.1826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9562   -4.0901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -3.5339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7514   -2.6822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4126   -1.9248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3078   -1.1168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3078   -0.2873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8007    0.4119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0123    0.6696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4511   -2.3221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0481    0.1079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0481   -1.5121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8451    1.6889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3172    3.3281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4752    1.0860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3933    2.2918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8966    3.8316    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 43  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 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  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 39  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 40  1  0  0  0  0
 20 41  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 42  1  0  0  0  0
 25 26  2  0  0  0  0
 25 44  1  0  0  0  0
 26 27  1  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
135205943

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
629

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAWLFgAA8QAAAAAAAAFgB/AAAHgAQAAAADCjBmwQ98N/JkAC4Ajd3dACCgCmxAqAJ2aG4ZJiIaPLAmbGUIAhohgLIyCcYgcAOgAAAQAASAAAAAACAACQAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H19N5O/c22-13-25-10-3-7-19(25)21(27)26-11-8-15-14(4-1-6-18(15)26)17-12-24-20-16(17)5-2-9-23-20/h1-2,4-6,9,12,19H,3,7-8,10-11H2,(H,23,24)/t19-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PJYJFXAKGZEDNG-IBGZPJMESA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
357.15896025

> <PUBCHEM_MOLECULAR_FORMULA>
C21H19N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
357.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(N(C1)C#N)C(=O)N2CCC3=C(C=CC=C32)C4=CNC5=C4C=CC=N5

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C[C@H](N(C1)C#N)C(=O)N2CCC3=C(C=CC=C32)C4=CNC5=C4C=CC=N5

> <PUBCHEM_CACTVS_TPSA>
76

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
357.15896025

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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

$$$$
