71296118
  -OEChem-05082419072D

 40 42  0     0  0  0  0  0  0999 V2000
    6.4302    0.2526    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9380   -1.0262    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7392    1.2037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1212   -0.6985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4791    0.5616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    2.2172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2833   -0.6745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6701   -0.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701    1.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1701    1.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8611    0.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6701   -1.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    2.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3812   -0.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8041   -1.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5361   -1.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1244    0.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5891   -1.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8041   -2.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5361   -2.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6701   -3.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0754    0.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5402   -1.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5345    2.0143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2714    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1396    2.5935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4114    2.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730   -1.2162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356    1.6508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9955    1.2192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1284   -1.4494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2671   -2.8362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730   -2.8362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6701   -3.6462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016    3.3906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356    3.5278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984    2.6618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5362    0.7186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6691   -1.9500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 22  1  0  0  0  0
  6 30  1  0  0  0  0
  7 23  2  0  0  0  0
  7 24  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 29  1  0  0  0  0
 17 23  1  0  0  0  0
 17 31  1  0  0  0  0
 18 24  2  0  0  0  0
 18 32  1  0  0  0  0
 19 21  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  2  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71296118

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
505

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQBAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAAB8AAAHQQQQAAADAjBXgw+gZLIEAKgAzRnRHDCgDAxAiAI2Lg4ZJgIIOLA0ZGEIAxggADIyAcQgMAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[5-(2-fluorophenyl)-1-(4-pyridylsulfonyl)pyrrol-3-yl]-N-methyl-methanamine

> <PUBCHEM_IUPAC_CAS_NAME>
1-[5-(2-fluorophenyl)-1-pyridin-4-ylsulfonyl-3-pyrrolyl]-N-methylmethanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[5-(2-fluorophenyl)-1-pyridin-4-ylsulfonylpyrrol-3-yl]-<I>N</I>-methylmethanamine

> <PUBCHEM_IUPAC_NAME>
1-[5-(2-fluorophenyl)-1-pyridin-4-ylsulfonylpyrrol-3-yl]-N-methylmethanamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[5-(2-fluorophenyl)-1-pyridin-4-ylsulfonyl-pyrrol-3-yl]-N-methyl-methanamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[5-(2-fluorophenyl)-1-(4-pyridylsulfonyl)pyrrol-3-yl]methyl-methyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H16FN3O2S/c1-19-11-13-10-17(15-4-2-3-5-16(15)18)21(12-13)24(22,23)14-6-8-20-9-7-14/h2-10,12,19H,11H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
KYTKDUSOBVRYQN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
345.09472610

> <PUBCHEM_MOLECULAR_FORMULA>
C17H16FN3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
345.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CNCC1=CN(C(=C1)C2=CC=CC=C2F)S(=O)(=O)C3=CC=NC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CNCC1=CN(C(=C1)C2=CC=CC=C2F)S(=O)(=O)C3=CC=NC=C3

> <PUBCHEM_CACTVS_TPSA>
72.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
345.09472610

> <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>
12  15  8
12  16  8
14  17  8
14  18  8
15  19  8
16  20  8
17  23  8
18  24  8
19  21  8
20  21  8
5  10  8
5  8  8
7  23  8
7  24  8
8  11  8
9  10  8
9  11  8

$$$$