68741
  -OEChem-04232421362D

 66 69  0     1  0  0  0  0  0999 V2000
    9.3843    2.3445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -2.2041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3984   -3.7074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0307    1.8064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7953    0.3449    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7953   -0.6551    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9293   -1.1551    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0632   -0.6551    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7415    0.6496    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9293    0.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1532   -1.1619    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0632    0.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7415   -0.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3251   -0.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9453   -2.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7953    1.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1452   -2.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2264   -0.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0473   -2.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1610   -0.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0522    1.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2785   -1.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2098   -2.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2702   -2.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3414    2.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -2.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6520    3.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2919    2.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3908    3.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8852   -1.5003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6686   -1.5744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7994   -0.2301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3540    0.7458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3278    1.3198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5308    1.3198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8512    0.9275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4527    0.2372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4905   -1.5267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2789   -1.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7860   -0.5698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7860    0.2596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1634   -2.7770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5545   -2.0811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4153    1.3449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7953    1.9649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1753    1.3449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6346   -0.1312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8365   -0.1158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0497   -3.3444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7809   -0.1667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1657    0.4580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5410   -0.1572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0740   -0.5405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6669   -1.2272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2122   -3.3733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4448    1.3449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2413    3.5148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8446    4.2967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0627    3.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0993    1.8569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8812    2.2536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4845    3.0356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5834    3.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8015    3.2602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1982    2.4782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0  0  0  0
  2 26  1  0  0  0  0
  2 66  1  0  0  0  0
  3 26  2  0  0  0  0
  4 21  1  0  0  0  0
  4 25  1  0  0  0  0
  4 56  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  1  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 30  1  6  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 31  1  1  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 32  1  6  0  0  0
  9 14  1  0  0  0  0
  9 21  1  1  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 20  1  1  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 19  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
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 17 23  1  0  0  0  0
 18 22  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 22 24  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 24  2  0  0  0  0
 23 55  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
 28 60  1  0  0  0  0
 28 61  1  0  0  0  0
 28 62  1  0  0  0  0
 29 63  1  0  0  0  0
 29 64  1  0  0  0  0
 29 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68741

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
788

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6MAAAAAAAAAAAAAAAAAAAAYAAAAAwQIAAAAAAAGCAAAAAHgAQCAAAD4iBgAACCALAAgCIAiHSGAAAAAAgAAAACAEAAEgIBBIAgQAEUAAElACIkYOYyPCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8S,9S,10R,13S,14S,17S)-17-(tert-butylcarbamoyl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(8S,9S,10R,13S,14S,17S)-17-[(tert-butylamino)-oxomethyl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(8<I>S</I>,9<I>S</I>,10<I>R</I>,13<I>S</I>,14<I>S</I>,17<I>S</I>)-17-(<I>tert</I>-butylcarbamoyl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1<I>H</I>-cyclopenta[a]phenanthrene-3-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(8S,9S,10R,13S,14S,17S)-17-(tert-butylcarbamoyl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8S,9S,10R,13S,14S,17S)-17-(tert-butylcarbamoyl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8S,9S,10R,13S,14S,17S)-17-(tert-butylcarbamoyl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H37NO3/c1-23(2,3)26-21(27)20-9-8-18-17-7-6-16-14-15(22(28)29)10-12-24(16,4)19(17)11-13-25(18,20)5/h6,14,17-20H,7-13H2,1-5H3,(H,26,27)(H,28,29)/t17-,18-,19-,20+,24-,25-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VAPSMQAHNAZRKC-PQWRYPMOSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
399.27734404

> <PUBCHEM_MOLECULAR_FORMULA>
C25H37NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
399.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CCC2C(=O)NC(C)(C)C)CC=C4C3(CCC(=C4)C(=O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)NC(C)(C)C)CC=C4[C@@]3(CCC(=C4)C(=O)O)C

> <PUBCHEM_CACTVS_TPSA>
66.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
399.27734404

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
11  20  5
5  16  5
6  30  6
7  31  5
8  32  6
9  21  5

$$$$