60620005
  -OEChem-06191319102D

 59 63  0     1  0  0  0  0  0999 V2000
    9.9443   -2.3964    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7861   -0.5781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4021   -2.1849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4021   -3.7943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5714    2.2670    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.9671    1.1444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7533   -0.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5659    2.1625    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1537    2.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7469    3.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646    3.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7524    3.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9726    1.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836    1.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    1.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3739    0.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    0.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    2.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3684    0.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    0.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    2.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7751   -0.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2751   -1.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8578   -1.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7238   -2.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5899   -1.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4559   -2.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7238   -3.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4559   -3.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5899   -3.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9857   -2.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2014    1.6609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5844    2.5255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6677    3.3182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3485    4.0351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7037    4.5036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7339    3.6266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6506    2.8339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9233    4.5856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1952    4.2614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3710    1.0990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0159    0.6305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8127    0.8620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5408    1.1862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3316    1.6460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534    0.1871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467    2.9777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9700    0.2764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3251    0.7449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423    0.3565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356    3.1470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    1.8364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6585   -1.7180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5899   -1.3696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1869   -3.7996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5899   -4.6096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4466   -3.4043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4466   -2.5749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2 16  2  0  0  0  0
  3 28  1  0  0  0  0
  3 32  1  0  0  0  0
  4 30  1  0  0  0  0
  4 32  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  6 46  1  0  0  0  0
  7 23  1  0  0  0  0
  7 25  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 12  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 15  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 47  1  0  0  0  0
 18 21  2  0  0  0  0
 18 48  1  0  0  0  0
 19 23  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 22  2  0  0  0  0
 20 51  1  0  0  0  0
 21 22  1  0  0  0  0
 21 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 24  2  0  0  0  0
 24 54  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 29  1  0  0  0  0
 27 28  1  0  0  0  0
 27 55  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 29 56  1  0  0  0  0
 30 31  1  0  0  0  0
 31 57  1  0  0  0  0
 32 58  1  0  0  0  0
 32 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60620005

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
617

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWJAAAA8YIAAAAAAAEgB0AAAHgQQAAAADCzF3gewj5PIFAisAyVyVACC+KBhKjgIiLU+rJgdZrqk9Ru0MCpk1hGuqAew0BIOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2-(1,3-benzodioxol-5-yl)thiazol-4-yl]-N-[(1-benzyl-2-piperidyl)methyl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H27N3O3S/c29-24(26-14-21-8-4-5-11-28(21)15-18-6-2-1-3-7-18)13-20-16-32-25(27-20)19-9-10-22-23(12-19)31-17-30-22/h1-3,6-7,9-10,12,16,21H,4-5,8,11,13-15,17H2,(H,26,29)

> <PUBCHEM_IUPAC_INCHIKEY>
SJSIPQZIKKUVCD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
449.177313

> <PUBCHEM_MOLECULAR_FORMULA>
C25H27N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
449.56518

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCN(C(C1)CNC(=O)CC2=CSC(=N2)C3=CC4=C(C=C3)OCO4)CC5=CC=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCN(C(C1)CNC(=O)CC2=CSC(=N2)C3=CC4=C(C=C3)OCO4)CC5=CC=CC=C5

> <PUBCHEM_CACTVS_TPSA>
91.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
449.177313

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  24  8
1  25  8
15  17  8
15  18  8
17  20  8
18  21  8
20  22  8
21  22  8
23  24  8
26  27  8
26  29  8
27  28  8
28  30  8
29  31  8
30  31  8
7  23  8
7  25  8
8  13  3

$$$$