42611257
  -OEChem-04162414182D

 51 54  0     0  0  0  0  0  0999 V2000
    2.0000    1.3689    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.7242   -0.2458    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7887   -0.8645    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0744    2.5252    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9305   -1.2243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5180    0.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7852    1.3684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7457   -0.4520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424   -1.9358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.1311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424   -0.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7027   -0.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3706   -0.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4315    0.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0779    0.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4530    0.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7260   -1.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0994    0.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7422    1.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3886    1.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3491   -0.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7207    1.9871    0.0000 C   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
    4.5981    0.8689    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
    3.7320    1.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2291    0.2880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4715    0.5357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8442   -1.1115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6019   -1.3592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5531   -1.0414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3350   -2.5252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9952    1.3706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -1.9411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4770   -1.1844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9558   -0.4498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2212    0.0290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9133    2.5764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.1789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.4411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  6  2  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3 22  1  0  0  0  0
  4 23  1  0  0  0  0
  7 18  2  0  0  0  0
  8 17  1  0  0  0  0
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  9 20  1  0  0  0  0
  9 41  1  0  0  0  0
 10 14  1  0  0  0  0
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 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
42611257

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
790

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MYBEAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB/AAAHwYQQAAADA7F2yy/8N7JkAKoArZ3ZHDCgCm1B6AJ2aEoZtiIKPrBn5GEIYhokALIyecciMCOhAAAQAAAAAAIAACAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluoro-phenyl]propane-1-sulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[3-[[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-oxomethyl]-2,4-difluorophenyl]-1-propanesulfonamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[3-[5-(4-chlorophenyl)-1<I>H</I>-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide

> <PUBCHEM_IUPAC_NAME>
N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[3-[[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]carbonyl]-2,4-bis(fluoranyl)phenyl]propane-1-sulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluoro-phenyl]propane-1-sulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H18ClF2N3O3S/c1-2-9-33(31,32)29-19-8-7-18(25)20(21(19)26)22(30)17-12-28-23-16(17)10-14(11-27-23)13-3-5-15(24)6-4-13/h3-8,10-12,29H,2,9H2,1H3,(H,27,28)

> <PUBCHEM_IUPAC_INCHIKEY>
GPXBXXGIAQBQNI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
489.0725466

> <PUBCHEM_MOLECULAR_FORMULA>
C23H18ClF2N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
489.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCS(=O)(=O)NC1=C(C(=C(C=C1)F)C(=O)C2=CNC3=C2C=C(C=N3)C4=CC=C(C=C4)Cl)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCS(=O)(=O)NC1=C(C(=C(C=C1)F)C(=O)C2=CNC3=C2C=C(C=N3)C4=CC=C(C=C4)Cl)F

> <PUBCHEM_CACTVS_TPSA>
100

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
489.0725466

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
10  14  8
10  26  8
11  12  8
11  14  8
11  19  8
12  20  8
16  22  8
16  23  8
17  22  8
17  24  8
19  21  8
21  26  8
23  28  8
24  28  8
25  29  8
25  30  8
29  31  8
30  32  8
31  33  8
32  33  8
9  14  8
9  20  8

$$$$