62545161
  -OEChem-04242416532D

 38 40  0     0  0  0  0  0  0999 V2000
    5.0981    1.2564    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.2825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9170    2.9789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891    0.3053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3292    3.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2247    4.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4157    4.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5103    2.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    1.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    0.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9081    4.0101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8207    4.9534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9529    5.3397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9697    4.6254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0690    3.6807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5336    3.0437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9963    2.4121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0796    1.6194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9967    0.1137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.4725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.4725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.0925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.2455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.4725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.3194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -5.3194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.0925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -4.2455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 16  1  0  0  0  0
  2 19  1  0  0  0  0
  3 17  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 26  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  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
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 15 18  2  0  0  0  0
 15 31  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  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
M  END
> <PUBCHEM_COMPOUND_CID>
62545161

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
314

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMABAAAAAAAAAAAAAGAAAAWAAAAAwAAAAAAAAAAABwAAAHgQQAAAADCzF3gayh5LIFAikAyRiRACC+KBhKjgIiLQ+rJgNZqKksRuUMCpk0BGqqAew0LMOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H18N2O2S/c1-18-13-6-3-10(7-14(13)19-2)12-9-20-15(17-12)8-16-11-4-5-11/h3,6-7,9,11,16H,4-5,8H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
PACPTMUCBJEZLR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
290.10889899

> <PUBCHEM_MOLECULAR_FORMULA>
C15H18N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
290.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)C2=CSC(=N2)CNC3CC3)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)C2=CSC(=N2)CNC3CC3)OC

> <PUBCHEM_CACTVS_TPSA>
71.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
290.10889899

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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  10  8
1  12  8
11  12  8
13  14  8
13  15  8
14  16  8
15  18  8
16  17  8
17  18  8
5  10  8
5  11  8

$$$$