60622718
  -OEChem-05102421592D

 56 59  0     0  0  0  0  0  0999 V2000
    6.7796   -3.1531    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6215   -1.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2375   -2.9416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2375   -4.5511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8025    0.3877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9726    1.9012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5887   -1.7518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7579    4.7464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3903    1.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3848    1.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8080    0.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2092   -0.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2038   -0.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    1.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6105   -1.5439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9671    1.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5659    2.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    2.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    1.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6932   -2.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5592   -3.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1105   -2.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    3.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2913   -3.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4252   -2.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2913   -4.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5592   -4.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    3.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4252   -4.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8211   -3.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701    3.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5612    1.7927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8330    1.4685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2139    0.4962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9421    0.8204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2064    0.3422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8512   -0.1263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8054   -0.4804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1605   -0.0119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9023    1.1801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5837    1.7319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0319    2.4133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1323    3.0669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3137    3.3811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9995    2.5626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6056    2.1500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423    1.0087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4939   -2.4748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4252   -2.1264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    2.4886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0223   -4.5564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356    3.7992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4252   -5.3664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2820   -4.1611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2820   -3.3316    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 12  2  0  0  0  0
  3 24  1  0  0  0  0
  3 31  1  0  0  0  0
  4 27  1  0  0  0  0
  4 31  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 15  1  0  0  0  0
  7 20  2  0  0  0  0
  8 32  3  0  0  0  0
  9 10  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 14  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  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 22  2  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 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 23  1  0  0  0  0
 18 47  1  0  0  0  0
 19 25  2  0  0  0  0
 19 48  1  0  0  0  0
 20 21  1  0  0  0  0
 21 26  2  0  0  0  0
 21 28  1  0  0  0  0
 22 49  1  0  0  0  0
 23 29  2  0  0  0  0
 23 32  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 29  1  0  0  0  0
 25 51  1  0  0  0  0
 26 50  1  0  0  0  0
 27 30  1  0  0  0  0
 28 30  2  0  0  0  0
 28 52  1  0  0  0  0
 29 53  1  0  0  0  0
 30 54  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60622718

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
683

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAAAAAAWJAAAAwYAAAAAAAAEgB0AAAHgQAAAAADAzF3geyj5MIFAi8ByVyVACi+KBhKjgIiDU+rJgd5rqk9Ru0MCpkxhGuqA+w0FIOIAADAAAAQABAAAYAAACAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H24N4O3S/c1-27(2)8-9-28(14-18-5-3-4-17(10-18)13-25)23(29)12-20-15-32-24(26-20)19-6-7-21-22(11-19)31-16-30-21/h3-7,10-11,15H,8-9,12,14,16H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
KEEJPUWAIGOFIH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
448.15691181

> <PUBCHEM_MOLECULAR_FORMULA>
C24H24N4O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
448.5

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

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

> <PUBCHEM_CACTVS_TPSA>
107

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
448.15691181

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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  23  8
19  25  8
21  26  8
21  28  8
23  29  8
24  26  8
24  27  8
25  29  8
27  30  8
28  30  8
7  15  8
7  20  8

$$$$