70499085
  -OEChem-05062403182D

 52 52  0     0  0  0  0  0  0999 V2000
    2.8660    0.3758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    1.9146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0145    1.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7576    2.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0634    1.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7087    1.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3203    1.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4518    2.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3692    1.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4029    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261    0.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    2.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    0.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0971    2.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8403    3.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570    0.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    1.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7234    0.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5031    0.9931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0487    2.5913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2691    2.4256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3545    2.2312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5749    2.0655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4176    1.1874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1973    1.3532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0292    0.4672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8089    0.6329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7429    2.9514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9633    2.7857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6603    1.8711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8807    1.7054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1118    1.5476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8915    1.7133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3350    0.1071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1147    0.2728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4371    3.3116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6575    3.1458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8060    1.9077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5857    2.0734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -1.2068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -0.5166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2551    2.6635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3010    3.5391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4254    3.5850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4674    0.7720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0016    2.4162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -0.5416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.2319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  1 18  1  0  0  0  0
  2 14  2  0  0  0  0
  2 19  1  0  0  0  0
  3 21  3  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 15  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 15 17  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 20  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 19  2  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 21  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70499085

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
281

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7AAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHAAAAAAACADBAwQvkBcMEACwBBInZAAAgC0REqAJQAA4MACAyAIAiAAUAAAIAAKAACEQgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(2-dodecylimidazol-1-yl)propanenitrile

> <PUBCHEM_IUPAC_CAS_NAME>
3-(2-dodecyl-1-imidazolyl)propanenitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(2-dodecylimidazol-1-yl)propanenitrile

> <PUBCHEM_IUPAC_NAME>
3-(2-dodecylimidazol-1-yl)propanenitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(2-dodecylimidazol-1-yl)propanenitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(2-laurylimidazol-1-yl)propionitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H31N3/c1-2-3-4-5-6-7-8-9-10-11-13-18-20-15-17-21(18)16-12-14-19/h15,17H,2-13,16H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
JJTGYWHFCPRWRP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.7

> <PUBCHEM_EXACT_MASS>
289.251798002

> <PUBCHEM_MOLECULAR_FORMULA>
C18H31N3

> <PUBCHEM_MOLECULAR_WEIGHT>
289.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCC1=NC=CN1CCC#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCC1=NC=CN1CCC#N

> <PUBCHEM_CACTVS_TPSA>
41.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
289.251798002

> <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>
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  14  8
1  18  8
18  19  8
2  14  8
2  19  8

$$$$