8182
DSViewer 3D 0
38 37 0 0 0 0 0 0 0 0999 V2000
6.1367 -0.4460 0.0002 C 0 0 0 0 0 0 0 0 0 1
7.3895 0.4463 0.0000 C 0 0 0 0 0 0 0 0 0 2
4.8789 0.4392 0.0003 C 0 0 0 0 0 0 0 0 0 3
8.6474 -0.4389 -0.0000 C 0 0 0 0 0 0 0 0 0 4
3.6260 -0.4530 0.0004 C 0 0 0 0 0 0 0 0 0 5
9.9002 0.4534 -0.0001 C 0 0 0 0 0 0 0 0 0 6
2.3680 0.4324 0.0006 C 0 0 0 0 0 0 0 0 0 7
11.1583 -0.4318 -0.0001 C 0 0 0 0 0 0 0 0 0 8
12.4122 0.4605 -0.0002 C 0 0 0 0 0 0 0 0 0 9
1.1140 -0.4597 0.0008 C 0 0 0 0 0 0 0 0 0 10
-0.1452 0.4258 0.0010 C 0 0 0 0 0 0 0 0 0 11
13.6715 -0.4249 -0.0002 C 0 0 0 0 0 0 0 0 0 12
6.1384 -1.0751 -0.8900 H 0 0 0 0 0 0 0 0 0 13
6.1386 -1.0751 0.8903 H 0 0 0 0 0 0 0 0 0 14
7.3877 1.0753 -0.8902 H 0 0 0 0 0 0 0 0 0 15
7.3878 1.0754 0.8901 H 0 0 0 0 0 0 0 0 0 16
8.6493 -1.0679 0.8901 H 0 0 0 0 0 0 0 0 0 17
8.6492 -1.0680 -0.8902 H 0 0 0 0 0 0 0 0 0 18
4.8772 1.0683 0.8904 H 0 0 0 0 0 0 0 0 0 19
4.8770 1.0683 -0.8899 H 0 0 0 0 0 0 0 0 0 20
3.6276 -1.0821 -0.8897 H 0 0 0 0 0 0 0 0 0 21
3.6278 -1.0821 0.8906 H 0 0 0 0 0 0 0 0 0 22
9.8984 1.0825 -0.8903 H 0 0 0 0 0 0 0 0 0 23
9.8984 1.0826 0.8900 H 0 0 0 0 0 0 0 0 0 24
2.3665 1.0615 0.8907 H 0 0 0 0 0 0 0 0 0 25
2.3662 1.0614 -0.8896 H 0 0 0 0 0 0 0 0 0 26
11.1600 -1.0608 0.8900 H 0 0 0 0 0 0 0 0 0 27
11.1600 -1.0609 -0.8902 H 0 0 0 0 0 0 0 0 0 28
12.4104 1.0895 -0.8903 H 0 0 0 0 0 0 0 0 0 29
12.4104 1.0896 0.8899 H 0 0 0 0 0 0 0 0 0 30
1.1156 -1.0888 -0.8893 H 0 0 0 0 0 0 0 0 0 31
1.1158 -1.0888 0.8910 H 0 0 0 0 0 0 0 0 0 32
-1.0339 -0.2053 0.0011 H 0 0 0 0 0 0 0 0 0 33
-0.1474 1.0553 -0.8889 H 0 0 0 0 0 0 0 0 0 34
-0.1472 1.0554 0.8908 H 0 0 0 0 0 0 0 0 0 35
14.5601 0.2064 -0.0002 H 0 0 0 0 0 0 0 0 0 36
13.6737 -1.0544 -0.8900 H 0 0 0 0 0 0 0 0 0 37
13.6737 -1.0543 0.8897 H 0 0 0 0 0 0 0 0 0 38
1 2 1 0 0 0
1 3 1 0 0 0
1 13 1 0 0 0
1 14 1 0 0 0
2 4 1 0 0 0
2 15 1 0 0 0
2 16 1 0 0 0
3 5 1 0 0 0
3 19 1 0 0 0
3 20 1 0 0 0
4 6 1 0 0 0
4 17 1 0 0 0
4 18 1 0 0 0
5 7 1 0 0 0
5 21 1 0 0 0
5 22 1 0 0 0
6 8 1 0 0 0
6 23 1 0 0 0
6 24 1 0 0 0
7 10 1 0 0 0
7 25 1 0 0 0
7 26 1 0 0 0
8 9 1 0 0 0
8 27 1 0 0 0
8 28 1 0 0 0
9 12 1 0 0 0
9 29 1 0 0 0
9 30 1 0 0 0
10 11 1 0 0 0
10 31 1 0 0 0
10 32 1 0 0 0
11 33 1 0 0 0
11 34 1 0 0 0
11 35 1 0 0 0
12 36 1 0 0 0
12 37 1 0 0 0
12 38 1 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
8182
> <PUBCHEM_COMPOUND_CANONICALIZED>
1
> <PUBCHEM_CACTVS_COMPLEXITY>
56.4
> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0
> <PUBCHEM_CACTVS_HBOND_DONOR>
0
> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9
> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAAAAAAACACAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAEAgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
> <PUBCHEM_IUPAC_OPENEYE_NAME>
dodecane
> <PUBCHEM_IUPAC_CAS_NAME>
dodecane
> <PUBCHEM_IUPAC_NAME>
dodecane
> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
dodecane
> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
dodecane
> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3
> <PUBCHEM_IUPAC_INCHIKEY>
SNRUBQQJIBEYMU-UHFFFAOYSA-N
> <PUBCHEM_XLOGP3>
6.1
> <PUBCHEM_EXACT_MASS>
170.203
> <PUBCHEM_MOLECULAR_FORMULA>
C12H26
> <PUBCHEM_MOLECULAR_WEIGHT>
170.335
> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCC
> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCC
> <PUBCHEM_CACTVS_TPSA>
0
> <PUBCHEM_MONOISOTOPIC_WEIGHT>
170.203
> <PUBCHEM_TOTAL_CHARGE>
0
> <PUBCHEM_HEAVY_ATOM_COUNT>
12
> <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
$$$$