66377048
  -OEChem-04232405022D

 36 38  0     1  0  0  0  0  0999 V2000
    4.6989   -1.1488    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.9240    0.3584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9240   -1.2511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6476    1.5536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5136    0.0536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8680    0.4604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6166   -0.9872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3797    0.5536    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.2457    0.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1117    0.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3797    1.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9777    0.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2457   -0.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9777   -0.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1117   -1.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6476    0.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5076   -0.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7816    0.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1989   -0.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6771   -0.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2044   -0.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3797   -0.0664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1117    1.1736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9997    1.5536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3797    2.1736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7597    1.5536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5136   -0.5664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7088   -1.2564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1117   -2.0664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9684   -0.8611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9684   -0.0316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1378   -1.3557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3753    0.4178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6471    0.0936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8688   -1.5536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2 12  1  0  0  0  0
  2 17  1  0  0  0  0
  3 14  1  0  0  0  0
  3 17  1  0  0  0  0
  4 16  2  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 27  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  2  0  0  0  0
  7 21  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66377048

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
385

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMABAAAAAAAAAAAAAAAAAAWJAAAAwAAAAAAAAAEgBwAAAHgQQAAAADCzF3geyj5LIFAisAyVyVACC+KBnKjgIiJWerMgdZiKksTu0MCpk1hGuqIew0LMOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(aminomethyl)-N-[1-(1,3-benzodioxol-5-yl)ethyl]thiazole-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-(aminomethyl)-N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-thiazolecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(aminomethyl)-<I>N</I>-[1-(1,3-benzodioxol-5-yl)ethyl]-1,3-thiazole-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
2-(aminomethyl)-N-[1-(1,3-benzodioxol-5-yl)ethyl]-1,3-thiazole-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(aminomethyl)-N-[1-(1,3-benzodioxol-5-yl)ethyl]-1,3-thiazole-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(aminomethyl)-N-[1-(1,3-benzodioxol-5-yl)ethyl]thiazole-4-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H15N3O3S/c1-8(9-2-3-11-12(4-9)20-7-19-11)16-14(18)10-6-21-13(5-15)17-10/h2-4,6,8H,5,7,15H2,1H3,(H,16,18)

> <PUBCHEM_IUPAC_INCHIKEY>
PTZRMMLDYVHYOA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
305.08341252

> <PUBCHEM_MOLECULAR_FORMULA>
C14H15N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
305.35

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=CC2=C(C=C1)OCO2)NC(=O)C3=CSC(=N3)CN

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1=CC2=C(C=C1)OCO2)NC(=O)C3=CSC(=N3)CN

> <PUBCHEM_CACTVS_TPSA>
115

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
305.08341252

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  19  8
1  20  8
10  12  8
12  14  8
13  15  8
14  15  8
18  20  8
6  18  8
6  19  8
8  11  3
9  10  8
9  13  8

$$$$