60400710
  -OEChem-05122420052D

 57 59  0     1  0  0  0  0  0999 V2000
    5.8412   -1.4290    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3457    1.3491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -5.0168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0322   -6.0168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    3.6716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634    2.0536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2232   -1.4290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    3.7762    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.1701    2.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    4.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810    2.7581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    5.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836    4.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511    1.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9444    0.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8080    6.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3903    5.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8025    6.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5322   -0.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0322   -2.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5322   -0.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0322   -3.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1662   -3.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8982   -3.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1662   -4.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0322   -5.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8982   -4.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4341   -4.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8982   -6.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3301    3.2098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6841    2.6205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6008    3.4132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1468    1.9888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016    4.8451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356    4.9822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984    4.1162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6146    3.0103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9289    2.1917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474    2.5059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7846    5.4339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3480    4.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4304    0.6777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5137   -0.1149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4436    6.9139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0069    5.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0547    7.0832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8966    0.0236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6292   -3.2068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4352   -3.2068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4352   -4.8268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441   -3.9799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8972   -4.2068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1241   -5.0538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5882   -7.0538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4352   -6.8268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2082   -5.9799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2 15  2  0  0  0  0
  3 26  1  0  0  0  0
  3 29  1  0  0  0  0
  4 27  1  0  0  0  0
  4 30  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  6 34  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 17  1  0  0  0  0
 13 41  1  0  0  0  0
 14 18  2  0  0  0  0
 14 42  1  0  0  0  0
 15 16  1  0  0  0  0
 16 20  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 19  2  0  0  0  0
 17 45  1  0  0  0  0
 18 19  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 48  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 49  1  0  0  0  0
 25 28  2  0  0  0  0
 25 50  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
 30 55  1  0  0  0  0
 30 56  1  0  0  0  0
 30 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60400710

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
530

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgQQAAAADCzF3gayh5PIFAisAyVyVACC+KBhKjgIiLU+rJgNZrqk9RuUMCpk1hGqqAew0JIOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]-N-[2-(dimethylamino)-2-phenyl-ethyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2-(3,4-dimethoxyphenyl)-4-thiazolyl]-N-[2-(dimethylamino)-2-phenylethyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-<I>N</I>-[2-(dimethylamino)-2-phenylethyl]acetamide

> <PUBCHEM_IUPAC_NAME>
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[2-(dimethylamino)-2-phenylethyl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[2-(dimethylamino)-2-phenyl-ethyl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]-N-[2-(dimethylamino)-2-phenyl-ethyl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H27N3O3S/c1-26(2)19(16-8-6-5-7-9-16)14-24-22(27)13-18-15-30-23(25-18)17-10-11-20(28-3)21(12-17)29-4/h5-12,15,19H,13-14H2,1-4H3,(H,24,27)

> <PUBCHEM_IUPAC_INCHIKEY>
UMSULUWZNARJHH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
425.17731291

> <PUBCHEM_MOLECULAR_FORMULA>
C23H27N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
425.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)C(CNC(=O)CC1=CSC(=N1)C2=CC(=C(C=C2)OC)OC)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)C(CNC(=O)CC1=CSC(=N1)C2=CC(=C(C=C2)OC)OC)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
91.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
425.17731291

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  21  8
1  22  8
10  13  8
10  14  8
13  17  8
14  18  8
17  19  8
18  19  8
20  22  8
23  24  8
23  25  8
24  26  8
25  28  8
26  27  8
27  28  8
7  20  8
7  21  8
8  9  3

$$$$