Marvin  10020612362D          

 26 29  0  0  1  0            999 V2000
    2.8829   -3.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1683   -4.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7394   -4.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0249   -3.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0249   -3.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7394   -2.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4539   -3.1181    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4539   -2.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1683   -1.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8829   -1.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8669   -2.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3820   -2.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1683   -2.7056    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1683   -3.5306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5973   -2.7056    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5973   -3.5306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8829   -3.1181    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8829   -2.2931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5973   -1.8806    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5973   -1.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3820   -1.6256    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0965   -1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4539   -3.9431    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.4539   -4.7681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3820   -0.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0965   -0.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 17  1  1  0  0  0  0
 17 13  1  0  0  0  0
 17 15  1  0  0  0  0
  1  2  1  0  0  0  0
  2 23  1  0  0  0  0
 23  3  1  0  0  0  0
 23  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7 13  1  0  0  0  0
 13  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 19  1  0  0  0  0
 19 21  1  0  0  0  0
 19 15  1  0  0  0  0
 21 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  6  0  0  0
 15 16  1  6  0  0  0
 17 18  1  1  0  0  0
 19 20  1  1  0  0  0
 21 22  1  6  0  0  0
 21 25  1  0  0  0  0
 23 24  1  4  0  0  0
 25 26  1  0  0  0  0
M  END
> <ID>
CHEBI:8386

> <NAME>
pregnane

> <STAR>
3

> <IUPAC_NAME>
pregnane

> <FORMULA>
C21H36

> <MASS>
288.51054

> <MONOISOTOPIC_MASS>
288.28170

> <CHARGE>
0

> <SMILES>
[H][C@]1(CC)CC[C@@]2([H])[C@]3([H])CCC4([H])CCCC[C@]4(C)[C@@]3([H])CC[C@]12C

> <INCHI>
InChI=1S/C21H36/c1-4-15-9-11-18-17-10-8-16-7-5-6-13-20(16,2)19(17)12-14-21(15,18)3/h15-19H,4-14H2,1-3H3/t15-,16?,17-,18-,19-,20-,21+/m0/s1

> <INCHIKEY>
JWMFYGXQPXQEEM-WZBAXQLOSA-N

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMST02030000

> <WIKIPEDIA_ACCESSION>
Pregnane

$$$$