61281867
  -OEChem-05092408152D

 33 36  0     0  0  0  0  0  0999 V2000
    4.7861   -1.4710    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2440   -1.2596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2440   -2.8690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158    1.1562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5952   -0.0698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    2.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136    3.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2103    1.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6170    0.1381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1170   -0.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6997   -1.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5657   -1.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2978   -1.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4317   -1.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2978   -2.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5657   -2.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4317   -3.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8276   -2.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4214    2.1668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5320    3.1075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7636    3.6659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6533    3.1716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5540    2.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8513    0.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8119    1.2017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1670    1.6702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5004   -0.7927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4317   -0.4443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0288   -2.8743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4317   -3.6843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2885   -2.4790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2885   -1.6496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 14  1  0  0  0  0
  2 19  1  0  0  0  0
  3 16  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 25  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  2  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 29  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61281867

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
327

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMABAAAAAAAAAAAAAGAAAAWJAAAAwAAAAAAAAAEgBwAAAHgQQAAAADCzF3gewj5LIFAikAyRiRACC+KBhKjgIiLQ+rJgdZqKksRu0MCpk0BGuqAew0BIOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[[2-(1,3-benzodioxol-5-yl)thiazol-4-yl]methyl]cyclopropanamine

> <PUBCHEM_IUPAC_CAS_NAME>
N-[[2-(1,3-benzodioxol-5-yl)-4-thiazolyl]methyl]cyclopropanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]cyclopropanamine

> <PUBCHEM_IUPAC_NAME>
N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]cyclopropanamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]cyclopropanamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[2-(1,3-benzodioxol-5-yl)thiazol-4-yl]methyl-cyclopropyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H14N2O2S/c1-4-12-13(18-8-17-12)5-9(1)14-16-11(7-19-14)6-15-10-2-3-10/h1,4-5,7,10,15H,2-3,6,8H2

> <PUBCHEM_IUPAC_INCHIKEY>
FLUIUZDBRHYYTH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
274.07759887

> <PUBCHEM_MOLECULAR_FORMULA>
C14H14N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
274.34

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC1NCC2=CSC(=N2)C3=CC4=C(C=C3)OCO4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC1NCC2=CSC(=N2)C3=CC4=C(C=C3)OCO4

> <PUBCHEM_CACTVS_TPSA>
71.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
274.07759887

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

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

$$$$