6431015
  DSViewer          3D                             0

 39 41  0  0  0  0  0  0  0  0999 V2000
    4.0487   -0.7462    0.1774 C   0  0  1  0  0  0  0  0  0  1
    2.9218   -0.2453   -0.7352 C   0  0  2  0  0  0  0  0  0  2
    2.4581    1.1167   -0.0335 C   0  0  0  0  0  0  0  0  0  3
    3.6755    1.5573    0.7716 C   0  0  1  0  0  0  0  0  0  4
    3.8425    0.0665    1.4784 C   0  0  0  0  0  0  0  0  0  5
    3.8990   -2.2681    0.1652 C   0  0  1  0  0  0  0  0  0  6
    1.7948   -1.3490   -0.6243 C   0  0  0  0  0  0  0  0  0  7
    5.4712   -0.3483   -0.3331 C   0  0  0  0  0  0  0  0  0  8
    2.3957   -2.3477    0.4912 C   0  0  0  0  0  0  0  0  0  9
    4.8402    1.9808   -0.0586 C   0  0  0  0  0  0  0  0  0 10
    1.7069    2.0765   -0.9759 C   0  0  0  0  0  0  0  0  0 11
    1.4655    0.8300    1.1543 C   0  0  0  0  0  0  0  0  0 12
    5.6802    1.0940   -0.5495 C   0  0  0  0  0  0  0  0  0 13
    4.1466   -2.8462   -1.2530 C   0  0  0  0  0  0  0  0  0 14
    5.1097    3.4448   -0.2741 C   0  0  0  0  0  0  0  0  0 15
    3.3923   -0.2339   -1.7286 H   0  0  0  0  0  0  0  0  0 16
    3.3964    2.3786    1.4453 H   0  0  0  0  0  0  0  0  0 17
    2.9480   -0.2384    2.0215 H   0  0  0  0  0  0  0  0  0 18
    4.7059    0.0154    2.1416 H   0  0  0  0  0  0  0  0  0 19
    4.5574   -2.7732    0.8851 H   0  0  0  0  0  0  0  0  0 20
    0.8496   -0.9156   -0.2971 H   0  0  0  0  0  0  0  0  0 21
    1.6502   -1.8616   -1.5753 H   0  0  0  0  0  0  0  0  0 22
    6.2004   -0.6877    0.4025 H   0  0  0  0  0  0  0  0  0 23
    5.6446   -0.8596   -1.2800 H   0  0  0  0  0  0  0  0  0 24
    2.0119   -3.3608    0.3715 H   0  0  0  0  0  0  0  0  0 25
    2.1846   -1.9955    1.5009 H   0  0  0  0  0  0  0  0  0 26
    1.4249    2.9764   -0.4295 H   0  0  0  0  0  0  0  0  0 27
    0.8101    1.5863   -1.3550 H   0  0  0  0  0  0  0  0  0 28
    2.3534    2.3466   -1.8109 H   0  0  0  0  0  0  0  0  0 29
    1.1660    1.7719    1.6136 H   0  0  0  0  0  0  0  0  0 30
    1.9592    0.2045    1.8980 H   0  0  0  0  0  0  0  0  0 31
    0.5831    0.3147    0.7747 H   0  0  0  0  0  0  0  0  0 32
    6.5427    1.4316   -1.1242 H   0  0  0  0  0  0  0  0  0 33
    4.0330   -3.9299   -1.2291 H   0  0  0  0  0  0  0  0  0 34
    5.1563   -2.5943   -1.5774 H   0  0  0  0  0  0  0  0  0 35
    3.4247   -2.4210   -1.9503 H   0  0  0  0  0  0  0  0  0 36
    5.9936    3.5636   -0.9007 H   0  0  0  0  0  0  0  0  0 37
    5.2790    3.9290    0.6877 H   0  0  0  0  0  0  0  0  0 38
    4.2521    3.9041   -0.7657 H   0  0  0  0  0  0  0  0  0 39
  1  2  1  0  0  0
  1  5  1  0  0  0
  1  6  1  0  0  0
  1  8  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  2 16  1  0  0  0
  3  4  1  0  0  0
  3 11  1  0  0  0
  3 12  1  0  0  0
  4  5  1  0  0  0
  4 10  1  0  0  0
  4 17  1  0  0  0
  5 18  1  0  0  0
  5 19  1  0  0  0
  6  9  1  0  0  0
  6 14  1  0  0  0
  6 20  1  0  0  0
  7  9  1  0  0  0
  7 21  1  0  0  0
  7 22  1  0  0  0
  8 13  1  0  0  0
  8 23  1  0  0  0
  8 24  1  0  0  0
  9 25  1  0  0  0
  9 26  1  0  0  0
 10 13  2  0  0  0
 10 15  1  0  0  0
 11 27  1  0  0  0
 11 28  1  0  0  0
 11 29  1  0  0  0
 12 30  1  0  0  0
 12 31  1  0  0  0
 12 32  1  0  0  0
 13 33  1  0  0  0
 14 34  1  0  0  0
 14 35  1  0  0  0
 14 36  1  0  0  0
 15 37  1  0  0  0
 15 38  1  0  0  0
 15 39  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6431015

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
323

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwAAAAAAAAAAAAAAAAAAAAAYMAAAAgAAAABAAYAACAAAAAGAAAAAAADwCAAAACAAAAAACAAiBCAAAAAAAgAAAACAAAAAgAAAIAAQAAAAAAgAAIAAMAgMAPgAAAAAAAAAAAAAAAAAAAAQAACAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h7,11-13H,5-6,8-9H2,1-4H3/t11-,12+,13+,15+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IRAQOCYXUMOFCW-OSFYFWSMSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
204.188

> <PUBCHEM_MOLECULAR_FORMULA>
C15H24

> <PUBCHEM_MOLECULAR_WEIGHT>
204.351

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC2C13CC=C(C(C3)C2(C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1CC[C@@H]2[C@]13CC=C([C@H](C3)C2(C)C)C

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
204.188

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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  5  5
2  16  6
4  17  5
6  14  6

$$$$
