64435575
  -OEChem-05122403572D

 41 43  0     0  0  0  0  0  0999 V2000
    5.0981    0.7996    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.7392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9170    2.5222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891   -0.1515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7360    4.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5450    4.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6314    5.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3292    3.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5103    1.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    0.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -0.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2178    3.8545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9910    4.4018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8917    5.3465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7814    5.8408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0130    5.2825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8152    3.6779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8986    2.8852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5336    2.5870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9963    1.9553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0796    1.1626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9967   -0.3430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.9292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.9292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.5492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.9292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.7762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -5.7762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.5492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -4.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 17  1  0  0  0  0
  2 20  1  0  0  0  0
  3 18  1  0  0  0  0
  3 21  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 29  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 33  1  0  0  0  0
 16 19  2  0  0  0  0
 16 34  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
64435575

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
327

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAGAAAAWAAAAAwAAAAAAAAAAABwAAAHgQQAAAADQzF3gayh5LIFAikAyRiRACC+KBhKjgIiLQ+rJgNZqKksRuUMCpk0BGqqAew0LMOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-cyclopropyl-N-[[4-(3,4-dimethoxyphenyl)thiazol-2-yl]methyl]methanamine

> <PUBCHEM_IUPAC_CAS_NAME>
1-cyclopropyl-N-[[4-(3,4-dimethoxyphenyl)-2-thiazolyl]methyl]methanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-cyclopropyl-<I>N</I>-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]methanamine

> <PUBCHEM_IUPAC_NAME>
1-cyclopropyl-N-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]methanamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-cyclopropyl-N-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]methanamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
cyclopropylmethyl-[[4-(3,4-dimethoxyphenyl)thiazol-2-yl]methyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H20N2O2S/c1-19-14-6-5-12(7-15(14)20-2)13-10-21-16(18-13)9-17-8-11-3-4-11/h5-7,10-11,17H,3-4,8-9H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
HFTNRLXKKVECDX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
304.12454906

> <PUBCHEM_MOLECULAR_FORMULA>
C16H20N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
304.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)C2=CSC(=N2)CNCC3CC3)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)C2=CSC(=N2)CNCC3CC3)OC

> <PUBCHEM_CACTVS_TPSA>
71.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
304.12454906

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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  11  8
1  13  8
12  13  8
14  15  8
14  16  8
15  17  8
16  19  8
17  18  8
18  19  8
5  11  8
5  12  8

$$$$