71198289
  -OEChem-05102419202D

 45 47  0     0  0  0  0  0  0999 V2000
   10.6350   -3.0210    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -1.2456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103    0.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7210   -2.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939   -0.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6995   -2.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0102   -3.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3673   -1.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9887   -3.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3458   -1.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6565   -2.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    2.1417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    1.4514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    1.4765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    2.1668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6029    0.9532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1072   -2.2835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7004   -2.8158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6139   -0.4409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    3.6417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    2.9514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    3.0222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.8691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    4.0960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5961   -3.8144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1747   -1.0687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.5960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.2509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.4778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1813   -4.1484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599   -1.4028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 17  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4 12  2  0  0  0  0
  4 15  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 15  2  0  0  0  0
  9 14  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  2  0  0  0  0
 10 29  1  0  0  0  0
 11 16  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 17  1  0  0  0  0
 13 32  1  0  0  0  0
 14 18  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 22  1  0  0  0  0
 19 39  1  0  0  0  0
 20 23  2  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 24  2  0  0  0  0
 22 44  1  0  0  0  0
 23 24  1  0  0  0  0
 23 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71198289

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
422

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IQAAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgB/AAAHwAAAAAADAzBngw+wPMMEACoA7R3RACCgCQ3EiAI2CG4dNgIYPLAlbGUIQhggADIyQcYicCegAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[4-butyl-1-[(4-fluorophenyl)methyl]pyrrolo[2,3-c]pyridin-5-yl]ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-[4-butyl-1-[(4-fluorophenyl)methyl]-5-pyrrolo[2,3-c]pyridinyl]ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[4-butyl-1-[(4-fluorophenyl)methyl]pyrrolo[2,3-c]pyridin-5-yl]ethanone

> <PUBCHEM_IUPAC_NAME>
1-[4-butyl-1-[(4-fluorophenyl)methyl]pyrrolo[2,3-c]pyridin-5-yl]ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[4-butyl-1-[(4-fluorophenyl)methyl]pyrrolo[2,3-c]pyridin-5-yl]ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[4-butyl-1-(4-fluorobenzyl)pyrrolo[2,3-c]pyridin-5-yl]ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H21FN2O/c1-3-4-5-18-17-10-11-23(13-15-6-8-16(21)9-7-15)19(17)12-22-20(18)14(2)24/h6-12H,3-5,13H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
JNWQQHRVANRQFY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
324.16379146

> <PUBCHEM_MOLECULAR_FORMULA>
C20H21FN2O

> <PUBCHEM_MOLECULAR_WEIGHT>
324.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC1=C2C=CN(C2=CN=C1C(=O)C)CC3=CC=C(C=C3)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC1=C2C=CN(C2=CN=C1C(=O)C)CC3=CC=C(C=C3)F

> <PUBCHEM_CACTVS_TPSA>
34.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
324.16379146

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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  13  8
16  19  8
16  20  8
19  22  8
20  23  8
22  24  8
23  24  8
3  13  8
3  8  8
4  12  8
4  15  8
5  10  8
5  6  8
5  8  8
6  12  8
8  15  8

$$$$