24881954
  -OEChem-05042419572D

 58 61  0     0  0  0  0  0  0999 V2000
   10.6846    2.7581    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0755    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6956    2.9672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8042    1.3116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7010    3.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1132    2.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2833    3.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1023    2.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1132    2.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6132    0.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4223    1.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2779    3.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0968    1.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6132   -0.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    1.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5255    3.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6132   -2.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4793   -0.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7472   -0.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6132   -3.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4793   -1.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7472   -1.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1100    1.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    0.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4793   -3.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7472   -3.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590    1.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    0.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8719    3.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1438    3.3435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4542    4.3722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7261    4.0480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5007    1.9036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1455    1.4351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0119    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8794    3.8216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2346    4.2901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9259    1.3531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6541    1.6773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0270    3.4361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1610    3.5733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0239    2.7073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0162   -0.4662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2103   -0.4662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6132   -3.8962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0162   -2.0862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2103   -2.0862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2389    2.2782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1060   -0.3904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1693   -4.3131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0162   -4.0862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7893   -3.2392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4372   -3.2392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2103   -4.0862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0572   -4.3131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6982    1.7776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5653   -0.8910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 29  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 13  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  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 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 23  2  0  0  0  0
 15 24  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 18 44  1  0  0  0  0
 19 22  2  0  0  0  0
 19 45  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 27  1  0  0  0  0
 23 49  1  0  0  0  0
 24 28  2  0  0  0  0
 24 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 27 29  2  0  0  0  0
 27 57  1  0  0  0  0
 28 29  1  0  0  0  0
 28 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24881954

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
493

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7AQBAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB0AAAHQQAAAAADQjFXgyywJMMEAigAyRiRACCgCAhAjAImCA4ZJgIIOLA0ZGEIAhggADoyAcQgMAOwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[[1-(4-fluorophenyl)-5-(4-isopropylphenyl)-2-methyl-pyrrol-3-yl]methyl]thiomorpholine

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[1-(4-fluorophenyl)-2-methyl-5-(4-propan-2-ylphenyl)-3-pyrrolyl]methyl]thiomorpholine

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[[1-(4-fluorophenyl)-2-methyl-5-(4-propan-2-ylphenyl)pyrrol-3-yl]methyl]thiomorpholine

> <PUBCHEM_IUPAC_NAME>
4-[[1-(4-fluorophenyl)-2-methyl-5-(4-propan-2-ylphenyl)pyrrol-3-yl]methyl]thiomorpholine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[[1-(4-fluorophenyl)-2-methyl-5-(4-propan-2-ylphenyl)pyrrol-3-yl]methyl]thiomorpholine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[[1-(4-fluorophenyl)-2-methyl-5-p-cumenyl-pyrrol-3-yl]methyl]thiomorpholine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H29FN2S/c1-18(2)20-4-6-21(7-5-20)25-16-22(17-27-12-14-29-15-13-27)19(3)28(25)24-10-8-23(26)9-11-24/h4-11,16,18H,12-15,17H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
PCPMFJIGRDLGDZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.9

> <PUBCHEM_EXACT_MASS>
408.20354827

> <PUBCHEM_MOLECULAR_FORMULA>
C25H29FN2S

> <PUBCHEM_MOLECULAR_WEIGHT>
408.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=C(N1C2=CC=C(C=C2)F)C3=CC=C(C=C3)C(C)C)CN4CCSCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=C(N1C2=CC=C(C=C2)F)C3=CC=C(C=C3)C(C)C)CN4CCSCC4

> <PUBCHEM_CACTVS_TPSA>
33.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
408.20354827

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  11  8
14  18  8
14  19  8
15  23  8
15  24  8
17  21  8
17  22  8
18  21  8
19  22  8
23  27  8
24  28  8
27  29  8
28  29  8
4  10  8
4  9  8
6  11  8
6  9  8

$$$$