64436005
  -OEChem-05062420292D

 36 39  0     0  0  0  0  0  0999 V2000
    5.2161   -0.5768    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3430   -1.1084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3430   -2.7179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3148    1.3073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6942    0.0813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136    2.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1045    2.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9081    2.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3093    1.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7161    0.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7987   -0.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6648   -1.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8852   -1.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3968   -1.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308   -0.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3968   -2.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6648   -2.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308   -2.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9266   -1.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1357    2.9042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3763    3.4704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5086    3.0841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3815    1.8754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1500    1.3171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5096    2.3709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8648    2.8394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9504    0.8057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9109    1.3528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2661    1.8213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7563   -1.9264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308   -0.2932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1278   -2.7232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308   -3.5332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3875   -2.3279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3875   -1.4985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  2 20  1  0  0  0  0
  3 17  1  0  0  0  0
  3 20  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 28  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 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 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 16  2  0  0  0  0
 13 18  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 32  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
64436005

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
340

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMABAAAAAAAAAAAAAGAAAAWJAAAAwAAAAAAAAAEgBwAAAHgQQAAAADQzF3gewj5LIFAikAyRiRACC+KBhKjgIiLQ+rJgdZqKksRu0MCpk0BGuqAew0LMOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H16N2O2S/c1-2-10(1)6-16-7-15-17-12(8-20-15)11-3-4-13-14(5-11)19-9-18-13/h3-5,8,10,16H,1-2,6-7,9H2

> <PUBCHEM_IUPAC_INCHIKEY>
PTXAZWIKBBUBKP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
288.09324893

> <PUBCHEM_MOLECULAR_FORMULA>
C15H16N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
288.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC1CNCC2=NC(=CS2)C3=CC4=C(C=C3)OCO4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC1CNCC2=NC(=CS2)C3=CC4=C(C=C3)OCO4

> <PUBCHEM_CACTVS_TPSA>
71.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
288.09324893

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

$$$$