60548994
  -OEChem-05112421302D

 57 61  0     1  0  0  0  0  0999 V2000
    4.1215   -0.3732    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9282    2.9286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7041    1.9632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9282    4.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4362    1.9632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5996   -1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5702    3.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0702    4.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5702    3.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4362    2.9632    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.3022    3.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1682    2.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3022    4.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5702    1.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0343    3.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1682    4.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0343    4.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5702    0.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7041   -0.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8343    3.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8343    4.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7906    0.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6215   -1.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2147   -2.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2202   -2.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8025   -2.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -3.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8135   -3.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958   -3.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945   -4.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0086    3.9016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5451    4.7278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5952    4.7278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9876    3.6753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4625    2.8527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9731    2.6532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9731    1.6532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1682    2.3432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7653    4.7732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1682    5.5832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7822   -0.1194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1808    0.5709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0433    2.8587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4451    3.5485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4451    4.3780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0433    5.0678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6617    0.9764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8558   -1.7557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4191   -2.8970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1969   -3.2356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7602   -4.3769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9513   -5.5119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5961   -5.0434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352   -4.3813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -5.0627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648   -5.6145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2 15  1  0  0  0  0
  2 20  1  0  0  0  0
  3 14  2  0  0  0  0
  4 17  1  0  0  0  0
  4 21  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  5 38  1  0  0  0  0
  6 19  1  0  0  0  0
  6 23  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 11  1  0  0  0  0
 10 37  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 39  1  0  0  0  0
 13 16  2  0  0  0  0
 13 40  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 41  1  0  0  0  0
 18 19  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 28  1  0  0  0  0
 25 49  1  0  0  0  0
 26 29  2  0  0  0  0
 26 50  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 51  1  0  0  0  0
 29 52  1  0  0  0  0
 30 31  1  0  0  0  0
 30 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
 31 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60548994

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
608

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAGAAAAWAAAAA0YIAAAAAAAACR0AAAHgQQAAAADSzl3gayh5LIFAisAyVyVACC+KBhKjgIiLU+rJgNJrqk9RuGOCrk1hGqqAew0PMOYAABAAAAQADAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-[2-(4-ethylphenyl)thiazol-4-yl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-[2-(4-ethylphenyl)-4-thiazolyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetamide

> <PUBCHEM_IUPAC_NAME>
N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-[2-(4-ethylphenyl)thiazol-4-yl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H26N2O3S/c1-2-16-3-5-18(6-4-16)25-26-20(15-31-25)14-23(28)27-24(17-7-8-17)19-9-10-21-22(13-19)30-12-11-29-21/h3-6,9-10,13,15,17,24H,2,7-8,11-12,14H2,1H3,(H,27,28)

> <PUBCHEM_IUPAC_INCHIKEY>
NKIKBZJEZBQTHL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
434.16641387

> <PUBCHEM_MOLECULAR_FORMULA>
C25H26N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
434.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=CC=C(C=C1)C2=NC(=CS2)CC(=O)NC(C3CC3)C4=CC5=C(C=C4)OCCO5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=CC=C(C=C1)C2=NC(=CS2)CC(=O)NC(C3CC3)C4=CC5=C(C=C4)OCCO5

> <PUBCHEM_CACTVS_TPSA>
88.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
434.16641387

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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  22  8
1  23  8
11  12  8
11  13  8
12  15  8
13  16  8
15  17  8
16  17  8
19  22  8
24  25  8
24  26  8
25  28  8
26  29  8
27  28  8
27  29  8
10  5  3
6  19  8
6  23  8

$$$$