70625322
  -OEChem-05082405042D

 41 42  0     0  0  0  0  0  0999 V2000
    0.7889    1.5677    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    9.6320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    9.1320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    8.1320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010   10.6321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5979    3.1554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4069    1.5677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4639    4.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3300    3.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4639    3.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9639    5.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9639    5.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8300    2.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3300    3.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5979    2.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0979    0.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0979    0.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    9.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    9.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    9.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    9.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8650    4.4950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8915    2.7170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9270    3.9654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5465    5.3094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0716    6.1320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8563    6.1320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3813    5.3094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3550    1.8909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3049    1.8909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9126    2.9434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4376    3.7660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0610    3.4654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4914    0.4877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1627    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0331    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7043    0.4877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690   10.2521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    8.5120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.3221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    9.4420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 20  1  0  0  0  0
  2 40  1  0  0  0  0
  3 21  1  0  0  0  0
  3 41  1  0  0  0  0
  4 20  2  0  0  0  0
  5 21  2  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 33  1  0  0  0  0
  7 15  2  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  1  0  0  0  0
 19 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70625322

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
338

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOABAAAAAAAAAAAAAGDAAAQAAAAAAAAAAAAAAAAAAAAAAHgQQCAAADSjFwASBCALAAgioACDSLAAAEAFAABAJCIAIAEAABAIAiAAEEAAAEAAAEYEAgAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(dicyclopropylmethyl)-4,5-dihydrothiazol-2-amine;fumaric acid

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-2-butenedioic acid;N-(dicyclopropylmethyl)-4,5-dihydrothiazol-2-amine

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-but-2-enedioic acid;<I>N</I>-(dicyclopropylmethyl)-4,5-dihydro-1,3-thiazol-2-amine

> <PUBCHEM_IUPAC_NAME>
(E)-but-2-enedioic acid;N-(dicyclopropylmethyl)-4,5-dihydro-1,3-thiazol-2-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-but-2-enedioic acid;N-(dicyclopropylmethyl)-4,5-dihydro-1,3-thiazol-2-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
dicyclopropylmethyl(2-thiazolin-2-yl)amine;fumaric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H16N2S.C4H4O4/c1-2-7(1)9(8-3-4-8)12-10-11-5-6-13-10;5-3(6)1-2-4(7)8/h7-9H,1-6H2,(H,11,12);1-2H,(H,5,6)(H,7,8)/b;2-1+

> <PUBCHEM_IUPAC_INCHIKEY>
YRALHJMPIRNRDU-WLHGVMLRSA-N

> <PUBCHEM_EXACT_MASS>
312.11437830

> <PUBCHEM_MOLECULAR_FORMULA>
C14H20N2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
312.39

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC1C(C2CC2)NC3=NCCS3.C(=CC(=O)O)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC1C(C2CC2)NC3=NCCS3.C(=C/C(=O)O)\C(=O)O

> <PUBCHEM_CACTVS_TPSA>
124

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
312.11437830

> <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>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$