60469522
  -OEChem-05082423262D

 58 60  0     1  0  0  0  0  0999 V2000
    3.0000   -1.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    3.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    4.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    3.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.1340    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219    2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234    1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766    1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781    2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234    0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219   -0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781   -0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766    0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440    4.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8240    2.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2120   -5.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6106   -4.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219   -4.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234   -5.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    6.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5140   -6.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -7.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540   -6.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    4.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    7.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    6.3100    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  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2 25  1  0  0  0  0
  5 16  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 16  1  0  0  0  0
  8 23  1  0  0  0  0
  8 45  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 43  1  0  0  0  0
 18 21  2  0  0  0  0
 18 44  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 24  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 28  2  0  0  0  0
 26 29  1  0  0  0  0
 26 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
 28 30  1  0  0  0  0
 28 56  1  0  0  0  0
 29 30  2  0  0  0  0
 29 57  1  0  0  0  0
 30 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60469522

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
653

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQBAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHwQQQAAADCjB2AwywYPAAAKIAiVSUHDCABAhAgAIiBmIZIgIYCLAkbGUIAhglADIyAcQgIAOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2-fluorophenyl)-2-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(2-fluorophenyl)-2-[4-(4-propylphenyl)sulfonyl-1-piperazinyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(2-fluorophenyl)-2-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]propanamide

> <PUBCHEM_IUPAC_NAME>
N-(2-fluorophenyl)-2-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(2-fluorophenyl)-2-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(2-fluorophenyl)-2-[4-(4-propylphenyl)sulfonylpiperazino]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H28FN3O3S/c1-3-6-18-9-11-19(12-10-18)30(28,29)26-15-13-25(14-16-26)17(2)22(27)24-21-8-5-4-7-20(21)23/h4-5,7-12,17H,3,6,13-16H2,1-2H3,(H,24,27)

> <PUBCHEM_IUPAC_INCHIKEY>
UYWWFIOMROFPAH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
433.18354110

> <PUBCHEM_MOLECULAR_FORMULA>
C22H28FN3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
433.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)C(C)C(=O)NC3=CC=CC=C3F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)C(C)C(=O)NC3=CC=CC=C3F

> <PUBCHEM_CACTVS_TPSA>
78.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
433.18354110

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
13  14  3
15  17  8
15  18  8
17  20  8
18  21  8
19  20  8
19  21  8
23  25  8
23  26  8
25  28  8
26  29  8
28  30  8
29  30  8

$$$$