NMPC 1498-Spiro[androst-5-ene-17,1’-Cyclobutan]-2’-one,3-hydroxy-,(3β,17β)- (534435)
 OpenBabel01112406563D

 56 60  0  0  1  0  0  0  0  0999 V2000
    3.6350    1.8485   -0.0730 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5179   -2.6924    2.0403 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5493    0.6912   -3.9410 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3089   -0.5138   -2.3200 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4274   -0.0768   -4.2004 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4957    1.1105   -2.7147 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3965    1.3631   -2.0530 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9624    1.0379   -4.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0776   -1.6515   -2.9337 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2308   -1.5032   -4.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3033    1.9868   -3.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1796    0.6267   -0.6638 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8872   -1.9294   -1.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5264    0.7494   -0.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7942    2.1968   -4.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6243   -0.0267   -1.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0539   -0.7938   -0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2642   -0.4958    0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516   -0.3644   -0.9542 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0225   -0.9590   -0.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9357    1.8394   -0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7660   -1.2019    1.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0252   -0.9880    0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0136   -1.9847    0.9163 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8012    0.1867   -5.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9040    2.0375   -2.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8938    0.4597   -2.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0139    1.5887   -5.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6386    0.1892   -4.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -1.5346   -5.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5412   -2.3439   -4.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1220   -1.4509   -3.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0361   -2.6411   -2.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0618    3.0400   -3.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3748    1.9389   -2.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2176   -2.3711   -2.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3178   -2.8841   -1.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8792    2.1821   -5.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7107    2.3387   -4.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2830    3.1039   -4.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    0.6564   -1.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9894   -0.5646   -2.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9758   -0.6566   -0.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9611   -1.2621    0.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2529    0.1346   -1.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1706   -1.2194   -1.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7017   -1.7907    0.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8317    1.9454    1.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0198    1.7854   -0.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6649    2.7823   -0.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9400   -0.4839    2.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0310   -1.9032    1.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2226   -0.2150    1.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9804   -1.4920    0.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7727   -2.7410    0.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4645   -2.1174    2.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 24  1  0  0  0  0
  2 56  1  0  0  0  0
  3  4  1  1  0  0  0
  3  8  1  0  0  0  0
  3 15  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  1  0  0  0
  5  3  1  6  0  0  0
  5 10  1  0  0  0  0
  5 25  1  0  0  0  0
  6  5  1  6  0  0  0
  6 16  1  0  0  0  0
  6 26  1  0  0  0  0
  7  6  1  6  0  0  0
  7 11  1  0  0  0  0
  7 27  1  0  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12  7  1  6  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 21  1  0  0  0  0
 13 17  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
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 15 38  1  0  0  0  0
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 15 40  1  0  0  0  0
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 19 23  1  0  0  0  0
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 22 52  1  0  0  0  0
 23 24  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 55  1  6  0  0  0
M  END
>  <MOL Chiral Flag>
1

>  <PUBCHEM_COMPOUND_CID>
534435

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
622

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAABgAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAAgAEBIAAQAAQAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-hydroxy-10,13-dimethyl-spiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-cyclobutane]-1'-one

>  <PUBCHEM_IUPAC_CAS_NAME>
3-hydroxy-10,13-dimethyl-1'-spiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-cyclobutane]one

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3-hydroxy-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2&apos;-cyclobutane]-1&apos;-one

>  <PUBCHEM_IUPAC_NAME>
3-hydroxy-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-cyclobutane]-1'-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
10,13-dimethyl-3-oxidanyl-spiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-cyclobutane]-1'-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-hydroxy-10,13-dimethyl-spiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-cyclobutane]-1'-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H32O2/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21)12-8-19(22)24/h3,15-18,23H,4-13H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
UVHLFVJFXJDSHL-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
4.2

>  <PUBCHEM_EXACT_MASS>
328.240230259

>  <PUBCHEM_MOLECULAR_FORMULA>
C22H32O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
328.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC(CC1=CCC3C2CCC4(C3CCC45CCC5=O)C)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC12CCC(CC1=CCC3C2CCC4(C3CCC45CCC5=O)C)O

>  <PUBCHEM_CACTVS_TPSA>
37.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
328.240230259

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
24

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
7

>  <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>
12  21  3
24  2  3
3  15  3
4  9  3
5  10  3
6  16  3
7  11  3

$$$$
