60622848
  -OEChem-04262420482D

 55 58  0     0  0  0  0  0  0999 V2000
    7.7742   -2.3964    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.2851    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6160   -0.5781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2320   -2.1849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2320   -3.7943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7970    1.1444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9671    2.6580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5832   -0.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3848    1.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3794    1.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8025    1.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2038    0.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1983    0.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958    2.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6050   -0.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9616    2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5604    3.5715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    2.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836    2.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6877   -1.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5537   -2.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1050   -1.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2858   -2.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4198   -1.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2858   -3.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    3.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768    3.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5537   -3.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4198   -3.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    3.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8156   -2.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5557    2.5494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8276    2.2252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2084    1.2530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9366    1.5771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2009    1.0990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8458    0.6305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7999    0.2764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1550    0.7449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8968    1.9368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5783    2.4886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0265    3.1700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1268    3.8237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3082    4.1379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9940    3.3193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    1.7655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6002    2.9067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4884   -1.7180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4198   -1.3696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9413    4.3867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0168   -3.7996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4198   -4.6096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3301    4.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2765   -3.4043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2765   -2.5749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 22  1  0  0  0  0
  2 26  1  0  0  0  0
  3 12  2  0  0  0  0
  4 23  1  0  0  0  0
  4 31  1  0  0  0  0
  5 25  1  0  0  0  0
  5 31  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 15  1  0  0  0  0
  8 20  2  0  0  0  0
  9 10  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 14  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 22  2  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 26  1  0  0  0  0
 18 46  1  0  0  0  0
 19 27  2  0  0  0  0
 19 47  1  0  0  0  0
 20 21  1  0  0  0  0
 21 24  2  0  0  0  0
 21 28  1  0  0  0  0
 22 48  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 49  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  2  0  0  0  0
 27 30  1  0  0  0  0
 27 50  1  0  0  0  0
 28 29  2  0  0  0  0
 28 51  1  0  0  0  0
 29 52  1  0  0  0  0
 30 53  1  0  0  0  0
 31 54  1  0  0  0  0
 31 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60622848

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
598

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQBAAAAAAAAAAAAAAAAAAWJAAAAwYAAAAAAAAEgB0AAAHwQAAAAADAzF3g+yj5MIFAisAyVyVACC+KBhKjgIiDU+rJgdZrqk9Ru0MCpkxhGuqAew0BIOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2-(1,3-benzodioxol-5-yl)thiazol-4-yl]-N-[2-(dimethylamino)ethyl]-N-[(3-fluorophenyl)methyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2-(1,3-benzodioxol-5-yl)-4-thiazolyl]-N-[2-(dimethylamino)ethyl]-N-[(3-fluorophenyl)methyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-<I>N</I>-[2-(dimethylamino)ethyl]-<I>N</I>-[(3-fluorophenyl)methyl]acetamide

> <PUBCHEM_IUPAC_NAME>
2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[2-(dimethylamino)ethyl]-N-[(3-fluorophenyl)methyl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[2-(dimethylamino)ethyl]-N-[(3-fluorophenyl)methyl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2-(1,3-benzodioxol-5-yl)thiazol-4-yl]-N-[2-(dimethylamino)ethyl]-N-(3-fluorobenzyl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H24FN3O3S/c1-26(2)8-9-27(13-16-4-3-5-18(24)10-16)22(28)12-19-14-31-23(25-19)17-6-7-20-21(11-17)30-15-29-20/h3-7,10-11,14H,8-9,12-13,15H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
KPVASXLTWDESJZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
441.15224097

> <PUBCHEM_MOLECULAR_FORMULA>
C23H24FN3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
441.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)CCN(CC1=CC(=CC=C1)F)C(=O)CC2=CSC(=N2)C3=CC4=C(C=C3)OCO4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)CCN(CC1=CC(=CC=C1)F)C(=O)CC2=CSC(=N2)C3=CC4=C(C=C3)OCO4

> <PUBCHEM_CACTVS_TPSA>
83.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
441.15224097

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
1  20  8
1  22  8
14  18  8
14  19  8
15  22  8
18  26  8
19  27  8
21  24  8
21  28  8
23  24  8
23  25  8
25  29  8
26  30  8
27  30  8
28  29  8
8  15  8
8  20  8

$$$$