NMPC 586-Androstan-3-one (439594)
 OpenBabel01112402203D

 50 53  0  0  1  0  0  0  0  0999 V2000
    0.6297   -0.1079    1.7083 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6968    0.3908   -1.9843 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8365    1.3864   -1.1394 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6724    0.9456   -3.0522 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2607    1.2088   -1.2215 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2230    2.3797   -2.8583 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8138   -0.3164   -1.2095 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3234    2.8512   -1.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8234    2.9664   -1.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8867   -0.7456   -2.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9305    0.0525   -3.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7627    2.2552   -2.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9103   -1.3125   -1.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5469    2.0155   -0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9901    0.9632   -3.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7416    1.8603   -2.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7223    3.2750   -4.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1700   -0.9089    0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5031    1.3031    1.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6458    0.0955    1.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3313   -0.0927   -1.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0776    1.1124   -0.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    0.9012   -4.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0313   -0.4063   -1.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0920    3.3904   -0.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8007    3.3858   -2.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3527    2.4509   -0.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1245    4.0200   -1.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3603   -0.4142   -3.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5666   -1.5462   -2.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2609   -0.2868   -2.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7615   -0.8344   -3.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2278    2.1701   -1.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2281    3.1087   -3.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4816   -1.6467   -0.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4409   -2.2117   -2.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0068    2.9987    0.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5093    2.2210   -0.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0007    0.5697   -3.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8220    1.1076   -4.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2972    1.5297   -3.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6817    1.6292   -2.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983    2.9543   -2.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6302    3.2804   -4.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0602    4.3092   -3.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1011    2.9222   -4.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8825   -1.5191    0.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3475   -1.5744   -0.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4897    0.9955    1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0445    1.9396    2.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2  3  1  1  0  0  0
  2 10  1  0  0  0  0
  2 21  1  0  0  0  0
  3  5  1  6  0  0  0
  3  8  1  0  0  0  0
  3 22  1  0  0  0  0
  4  2  1  1  0  0  0
  4 11  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  1  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  6  4  1  6  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  0  0  0  0
  7 24  1  6  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 15  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 15  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 19  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 20  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 20  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
1

>  <PUBCHEM_COMPOUND_CID>
439594

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
428

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDAAAAAGgAAAAAADwSAgAACAAAAAAAIAIAQAAAAAAAAAAAAAAEAAAAAABIAAAAAAAAAAAAAAAEIiMCPgAAAAAAAAACAAAQAACAAAAAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

>  <PUBCHEM_IUPAC_CAS_NAME>
10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

>  <PUBCHEM_IUPAC_NAME_MARKUP>
10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

>  <PUBCHEM_IUPAC_NAME>
10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H30O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h13,15-17H,3-12H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
VMNRNUNYBVFVQI-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
5.5

>  <PUBCHEM_EXACT_MASS>
274.229665576

>  <PUBCHEM_MOLECULAR_FORMULA>
C19H30O

>  <PUBCHEM_MOLECULAR_WEIGHT>
274.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCCC1C3CCC4CC(=O)CCC4(C3CC2)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC12CCCC1C3CCC4CC(=O)CCC4(C3CC2)C

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
274.229665576

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
6

>  <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>
2  21  3
3  22  3
4  23  3
5  16  3
6  17  3
7  24  3

$$$$
