60542072
  -OEChem-04202401442D

 47 49  0     0  0  0  0  0  0999 V2000
    3.9170    1.2564    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -1.4172    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305    3.0835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.0050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -6.0050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1482    3.7880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891   -1.4172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9672    5.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8626    6.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0536    5.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5549    4.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7360    2.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3292    2.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5103    0.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981   -0.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -0.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -6.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5770    5.0287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4586    6.6759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5908    7.0623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6076    6.3479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7069    5.4032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0689    4.3548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9856    5.1475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5316    3.7231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8152    2.4121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8986    1.6194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9963    0.6895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0796   -0.1032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4625    0.0354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.1950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.1950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.8150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.9681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.1950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -5.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -7.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -6.8150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -5.9681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 12  2  0  0  0  0
  4 21  1  0  0  0  0
  4 24  1  0  0  0  0
  5 22  1  0  0  0  0
  5 25  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 33  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  1  0  0  0  0
 19 39  1  0  0  0  0
 20 23  2  0  0  0  0
 20 40  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60542072

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
437

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABgAAAAAAAAAAAAGAAAAWAAAAAwAAAAAAAAAAABwAAAHgQQAAAADQzF3gayh5LIFAisAyVyVACC+KBhKjgIiLQ+rJgNJqKksRuEMCpk1hGqqAew0BIOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(cyclopropylmethyl)-2-[[2-(3,4-dimethoxyphenyl)thiazol-4-yl]methylsulfanyl]acetamide

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(cyclopropylmethyl)-2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(cyclopropylmethyl)-2-[[2-(3,4-dimethoxyphenyl)thiazol-4-yl]methylthio]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H22N2O3S2/c1-22-15-6-5-13(7-16(15)23-2)18-20-14(10-25-18)9-24-11-17(21)19-8-12-3-4-12/h5-7,10,12H,3-4,8-9,11H2,1-2H3,(H,19,21)

> <PUBCHEM_IUPAC_INCHIKEY>
IITOUHGBPHYZRV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
378.10718492

> <PUBCHEM_MOLECULAR_FORMULA>
C18H22N2O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
378.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)C2=NC(=CS2)CSCC(=O)NCC3CC3)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)C2=NC(=CS2)CSCC(=O)NCC3CC3)OC

> <PUBCHEM_CACTVS_TPSA>
114

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
378.10718492

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
15  18  8
16  19  8
16  20  8
19  21  8
2  17  8
2  18  8
20  23  8
21  22  8
22  23  8
7  15  8
7  17  8

$$$$