NMPC 636-Benzene, 1-ethyl-4-methyl- (20788604)
 OpenBabel01112403283D

 42 42  0  0  0  0  0  0  0  0999 V2000
   -1.3900   -0.1120   -0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3900   -0.1120   -0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8996   -0.1770   -0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8996   -0.1770   -0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7320    1.1400    0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6630    1.2080   -0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3710    0.1170   -0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6590   -1.2280   -0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7320    1.1400    0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6590   -1.2280   -0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6630    1.2080   -0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7450   -1.1270    0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3710    0.1170   -0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2362   -0.8303   -1.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7450   -1.1270    0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2362   -0.8303   -1.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3332    2.8095   -0.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0750    0.0801   -1.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3211   -0.7531    0.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3039    0.8135   -0.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3211   -0.7531    0.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3039    0.8135   -0.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2946    2.0215    0.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1260   -2.1840   -0.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2946    2.0215    0.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1260   -2.1840   -0.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1796    2.1865    1.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3244   -1.9955    0.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5138    0.1985    1.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8319   -1.8207   -1.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2989   -0.8761   -1.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8147   -0.2542   -2.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3244   -1.9955    0.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8319   -1.8207   -1.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2989   -0.8761   -1.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8147   -0.2542   -2.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3483    2.9729   -0.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3022    2.5499   -2.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6438    3.6178   -0.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7851    0.1317   -2.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418    0.9540   -0.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5475   -0.8697   -0.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1  8  2  0  0  0  0
  2  4  1  0  0  0  0
  2  9  2  0  0  0  0
  2 10  1  0  0  0  0
  3 14  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4 16  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  2  0  0  0  0
  5 23  1  0  0  0  0
  6 13  1  0  0  0  0
  6 17  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  0  0  0  0
  8 15  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  2  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
20788604

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
144

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4AAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGAAAAAAADACAGAAyAIAAAACAAiBCAAACAAAgAAAIiAAAAIgIICKAERCAIAAggAAIiAcAgMAOQAACAAAAAACAAAQAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-ethyl-3-methyl-benzene;1-ethyl-4-methyl-benzene

>  <PUBCHEM_IUPAC_CAS_NAME>
1-ethyl-3-methylbenzene;1-ethyl-4-methylbenzene

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-ethyl-3-methylbenzene;1-ethyl-4-methylbenzene

>  <PUBCHEM_IUPAC_NAME>
1-ethyl-3-methylbenzene;1-ethyl-4-methylbenzene

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-ethyl-3-methyl-benzene;1-ethyl-4-methyl-benzene

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-ethyl-3-methyl-benzene;1-ethyl-4-methyl-benzene

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/2C9H12/c1-3-9-6-4-8(2)5-7-9;1-3-9-6-4-5-8(2)7-9/h2*4-7H,3H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
OAKLJRDENDQQEC-UHFFFAOYSA-N

>  <PUBCHEM_EXACT_MASS>
240.187800766

>  <PUBCHEM_MOLECULAR_FORMULA>
C18H24

>  <PUBCHEM_MOLECULAR_WEIGHT>
240.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=CC=C(C=C1)C.CCC1=CC=CC(=C1)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=CC=C(C=C1)C.CCC1=CC=CC(=C1)C

>  <PUBCHEM_CACTVS_TPSA>
0

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
240.187800766

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <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>
2

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
1  5  8
1  8  8
10  12  8
13  15  8
2  10  8
2  9  8
5  6  8
6  13  8
7  11  8
7  12  8
8  15  8
9  11  8

$$$$
