NMPC 1194-Ledene hydrate (129733216)
 OpenBabel01112405533D

 42 43  0  0  1  0  0  0  0  0999 V2000
    1.5123   -1.0353    3.0651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9686    1.3530   -0.6314 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2950    2.1644   -0.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2209    0.8082    0.0445 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1849    0.8987    0.2288 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6146   -0.5269   -0.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5194    1.6667    0.1052 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5361   -0.5712   -0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4241    3.3533    0.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0993    2.2900   -1.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866   -1.5977    0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6261    0.6371   -0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9595   -0.6587   -0.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3009   -1.6412   -0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5892    2.8266   -0.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1562   -3.0547   -0.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7246    1.1124   -1.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3045    0.8239    1.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0882    0.9349    1.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6794   -0.6895   -0.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4744   -0.6347   -1.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7399    2.1017    1.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8508    4.1994   -0.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4749    3.6641    0.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0884    3.1374    1.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4822    2.7112   -2.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4829    1.3254   -2.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9730    2.9384   -1.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8862   -1.4872    1.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2434   -2.5656    0.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3348    0.9624   -0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2156    0.4724    0.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9760   -0.7594   -1.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5035   -1.5032   -0.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8559    3.5979   -0.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5804    3.2957   -0.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4275    2.5011   -1.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0325   -3.6849    0.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4488   -3.4713   -1.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1989   -3.1275   -0.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7577   -1.3708    2.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0489   -0.5914    2.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  1  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  1  0  0  0
  5  2  1  6  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  5  1  6  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 22  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 14  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
1

>  <PUBCHEM_COMPOUND_CID>
129733216

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
321

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAGAAAAYAAAAAAAAAABAAQAACAAAAAGAAACAAADwCAAAACAAAAAACAAgBAAAAAAAAgAAAACAAAAAgAAAIAAAAAAAAAgAAIAAMAgMAPgAAAAAAAAAAAAAAAAAAAAAAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(1aR,7R,7aS,7bR)-1,1,4,7-tetramethyl-1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[e]azulene;hydrate

>  <PUBCHEM_IUPAC_CAS_NAME>
(1aR,7R,7aS,7bR)-1,1,4,7-tetramethyl-1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[e]azulene;hydrate

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>a</I><I>R</I>,7<I>R</I>,7<I>a</I><I>S</I>,7<I>b</I><I>R</I>)-1,1,4,7-tetramethyl-1<I>a</I>,2,3,5,6,7,7<I>a</I>,7<I>b</I>-octahydrocyclopropa[e]azulene;hydrate

>  <PUBCHEM_IUPAC_NAME>
(1aR,7R,7aS,7bR)-1,1,4,7-tetramethyl-1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[e]azulene;hydrate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1aR,7R,7aS,7bR)-1,1,4,7-tetramethyl-1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[e]azulene;hydrate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1aR,7R,7aS,7bR)-1,1,4,7-tetramethyl-1a,2,3,5,6,7,7a,7b-octahydrocycloprop[e]azulene;hydrate

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H24.H2O/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13;/h10,12-14H,5-8H2,1-4H3;1H2/t10-,12-,13-,14-;/m1./s1

>  <PUBCHEM_IUPAC_INCHIKEY>
NWBNLIMPCVOXFA-VNQMUNOFSA-N

>  <PUBCHEM_EXACT_MASS>
222.198365449

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H26O

>  <PUBCHEM_MOLECULAR_WEIGHT>
222.37

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC2=C(CCC3C(C12)C3(C)C)C.O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1CCC2=C(CC[C@@H]3[C@H]([C@H]12)C3(C)C)C.O

>  <PUBCHEM_CACTVS_TPSA>
1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
222.198365449

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
2

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
2  17  6
4  18  6
5  19  5
7  15  6

$$$$
