60586796
  -OEChem-04232412332D

 59 62  0     1  0  0  0  0  0999 V2000
    4.6765   -2.5955    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3680    5.5681    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7700   -0.9319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4197   -3.2647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3456   -1.8524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9334   -1.9264    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.9039    0.5681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9039    3.5681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0379   -0.9319    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1244   -0.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4552   -1.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9552   -2.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9039    2.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9039   -0.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0379    1.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7700    1.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0379    2.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7700    2.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0074   -3.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7700    4.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164   -4.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0292   -3.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7700    5.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6360    3.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473   -5.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3601   -3.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691   -4.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6360    5.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5020    4.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5020    5.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5579   -1.2696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4344    0.0118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6228   -0.1607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0404   -0.8075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9536   -1.6327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3888   -2.3865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1468   -2.7240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4409    2.8781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4273    1.1758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8258    0.4855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9820    0.4855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3805    1.1758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8258    2.6507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4273    1.9604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3805    1.9604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9820    2.6507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3670    3.8781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9229   -4.4186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8376   -2.5411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2330    5.3781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6360    2.9481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8389   -5.6225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7537   -3.7450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6360    6.1881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0389    3.7581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392   -5.1532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851   -6.0289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608   -5.9830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  1 19  1  0  0  0  0
  2 31  1  0  0  0  0
  3 14  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 13  1  0  0  0  0
  8 20  1  0  0  0  0
  8 48  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  1  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  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 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 39  1  0  0  0  0
 15 17  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 18  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 49  1  0  0  0  0
 22 26  2  0  0  0  0
 22 50  1  0  0  0  0
 23 28  1  0  0  0  0
 23 51  1  0  0  0  0
 24 29  2  0  0  0  0
 24 52  1  0  0  0  0
 25 27  2  0  0  0  0
 25 53  1  0  0  0  0
 26 27  1  0  0  0  0
 26 54  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  2  0  0  0  0
 28 55  1  0  0  0  0
 29 31  1  0  0  0  0
 29 56  1  0  0  0  0
 30 57  1  0  0  0  0
 30 58  1  0  0  0  0
 30 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60586796

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
704

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQBAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAABQAAAHwQQQAAADCjB2AwywYPAAAKIAiVSUHDCABAhAgAIiJmIZIgIYDLA0bGUIAhglgDIyAcYgQAOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[4-(4-fluoroanilino)-1-piperidyl]-[(2S)-1-(p-tolylsulfonyl)pyrrolidin-2-yl]methanone

> <PUBCHEM_IUPAC_CAS_NAME>
[4-(4-fluoroanilino)-1-piperidinyl]-[(2S)-1-(4-methylphenyl)sulfonyl-2-pyrrolidinyl]methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
[4-(4-fluoroanilino)piperidin-1-yl]-[(2<I>S</I>)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone

> <PUBCHEM_IUPAC_NAME>
[4-(4-fluoroanilino)piperidin-1-yl]-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[4-[(4-fluorophenyl)amino]piperidin-1-yl]-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-(4-fluoroanilino)piperidino]-[(2S)-1-tosylpyrrolidin-2-yl]methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H28FN3O3S/c1-17-4-10-21(11-5-17)31(29,30)27-14-2-3-22(27)23(28)26-15-12-20(13-16-26)25-19-8-6-18(24)7-9-19/h4-11,20,22,25H,2-3,12-16H2,1H3/t22-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NJYNGJPXNVLHGW-QFIPXVFZSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
445.18354110

> <PUBCHEM_MOLECULAR_FORMULA>
C23H28FN3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
445.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)S(=O)(=O)N2CCCC2C(=O)N3CCC(CC3)NC4=CC=C(C=C4)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)S(=O)(=O)N2CCC[C@H]2C(=O)N3CCC(CC3)NC4=CC=C(C=C4)F

> <PUBCHEM_CACTVS_TPSA>
78.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
445.18354110

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
19  21  8
19  22  8
20  23  8
20  24  8
21  25  8
22  26  8
23  28  8
24  29  8
25  27  8
26  27  8
28  31  8
29  31  8
9  14  5

$$$$