177301
  -OEChem-05122421422D

 73 75  0     1  0  0  0  0  0999 V2000
    3.0182    3.4842    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0319    4.9745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7950    4.2182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.2010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8566    6.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4365   10.1483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1064   10.6483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5705   11.6483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9724    9.1483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7045    9.1483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3931    3.7182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3931    2.7182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5271    2.2182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6610    2.7182    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3393    4.0229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3393    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5271    4.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9229    3.2182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6610    3.7182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7510    2.2113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5431    1.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3931    4.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6451    0.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7430    1.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1493    4.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9229    3.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4163    3.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8242    2.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8076    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0465    5.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763    2.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8679    1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7045   10.1483    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8384   10.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5705   10.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9724   10.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4830    1.8729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2664    1.7988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0883    1.8465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8767    2.1042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9256    4.6931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1285    4.6931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2046    2.6659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6610    4.3382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7612    0.5963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1523    1.2922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0131    4.7182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3931    5.3382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7731    4.7182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2478    0.1729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0460    0.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9229    2.5982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5429    3.2182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9229    3.8382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0005    3.3612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2087    3.7378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8320    2.9461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4476    5.4345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8361    3.3953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7950    4.8382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8100    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7757    6.1617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4502    5.4341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3430    2.5636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7928    6.8071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2414    9.8383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2370   11.1233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4399   11.1233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1675    8.8383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2414    8.8383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9735   10.4583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5695   10.3383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
 16  2  1  6  0  0  0
  2 59  1  0  0  0  0
 20  3  1  1  0  0  0
  3 61  1  0  0  0  0
  4 26  2  0  0  0  0
  5 31  1  0  0  0  0
  5 66  1  0  0  0  0
  6 33  2  0  0  0  0
  7 36  1  0  0  0  0
  7 72  1  0  0  0  0
  8 37  1  0  0  0  0
  8 73  1  0  0  0  0
  9 36  2  0  0  0  0
 10 37  2  0  0  0  0
 34 11  1  1  0  0  0
 11 70  1  0  0  0  0
 11 71  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 18  1  0  0  0  0
 12 23  1  1  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 38  1  6  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 14 39  1  1  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 20  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 27  1  6  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 25  1  0  0  0  0
 21 28  1  1  0  0  0
 21 29  1  0  0  0  0
 22 24  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 25  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 30  2  0  0  0  0
 26 31  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
 29 32  2  0  0  0  0
 29 60  1  0  0  0  0
 30 33  1  0  0  0  0
 30 62  1  0  0  0  0
 31 63  1  0  0  0  0
 31 64  1  0  0  0  0
 32 33  1  0  0  0  0
 32 65  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 67  1  0  0  0  0
 35 37  1  0  0  0  0
 35 68  1  0  0  0  0
 35 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
177301

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
937

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6PQAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAHwAQCAAAD3zhgAYCCABAAgCIAqDSCAIAAAAgAAAICIHAAEgCEBoAAQAAQAAHkAAIAYPLzPDPgAAAAAAAAADAAAYAADAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-aminobutanedioic acid;(8S,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-aminobutanedioic acid;(8S,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxy-1-oxoethyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-aminobutanedioic acid;(8<I>S</I>,10<I>S</I>,11<I>S</I>,13<I>S</I>,14<I>S</I>,16<I>R</I>,17<I>R</I>)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_NAME>
(2S)-2-aminobutanedioic acid;(8S,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azanylbutanedioic acid;(8S,10S,11S,13S,14S,16R,17R)-9-fluoranyl-10,13,16-trimethyl-11,17-bis(oxidanyl)-17-(2-oxidanylethanoyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-aminosuccinic acid;(8S,10S,11S,13S,14S,16R,17R)-9-fluoro-17-glycoloyl-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H29FO5.C4H7NO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24;5-2(4(8)9)1-3(6)7/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3;2H,1,5H2,(H,6,7)(H,8,9)/t12-,15+,16+,17+,19+,20+,21?,22+;2-/m10/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GEHRUCRDYAXJIV-CBPSDGDHSA-N

> <PUBCHEM_EXACT_MASS>
525.23740989

> <PUBCHEM_MOLECULAR_FORMULA>
C26H36FNO9

> <PUBCHEM_MOLECULAR_WEIGHT>
525.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C.C(C(C(=O)O)N)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4(C3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C.C([C@@H](C(=O)O)N)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
195

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
525.23740989

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
9

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  1  3
34  11  5
12  23  5
13  38  6
14  39  5
19  27  6
16  2  6
21  28  5
20  3  5

$$$$