446155
  -OEChem-09272320502D

 56 58  0     1  0  0  0  0  0999 V2000
    5.9209    4.0355    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.5714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -1.4374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -4.0355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -2.3034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.3761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -2.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211   -3.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -2.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    1.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.4374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2619   -2.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -2.3034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0000   -1.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    1.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    1.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -3.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318    2.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    2.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103    3.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -3.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1815   -2.9159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719   -0.0344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   -2.6568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9070   -3.5324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7826   -3.4850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8396   -3.1395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5741   -2.6607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0953   -1.9262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4519   -0.9004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6793   -2.5155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3695   -2.9140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -1.9743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8819   -2.3034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.3814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.2386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7144    1.8003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3815    0.9286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1793   -3.3815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8695   -3.7800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2177    3.3402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8848    2.4685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8819   -0.5714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3819   -1.4374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8819   -4.0355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
 18  2  1  1  0  0  0
  2 54  1  0  0  0  0
 21  3  1  1  0  0  0
  3 55  1  0  0  0  0
  4 30  1  0  0  0  0
  4 56  1  0  0  0  0
  5 30  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 17  2  0  0  0  0
 12 20  2  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
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 24  2  0  0  0  0
 15 25  1  0  0  0  0
 16 22  1  0  0  0  0
 16 39  1  0  0  0  0
 17 23  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 41  1  0  0  0  0
 19 21  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 26  1  0  0  0  0
 21 45  1  0  0  0  0
 22 23  2  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 27  1  0  0  0  0
 24 48  1  0  0  0  0
 25 28  2  0  0  0  0
 25 49  1  0  0  0  0
 26 30  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 29  2  0  0  0  0
 27 52  1  0  0  0  0
 28 29  1  0  0  0  0
 28 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
446155

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
590

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OQAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHwAACAAADDzhng4yyPMMEgCoAyTyTACCgCAhAiAI2CE4ZJgINPbAkZGEcAhloADI2AeY7MROgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E,3R,5S)-7-[3-(4-fluorophenyl)-1-isopropyl-indol-2-yl]-3,5-dihydroxy-hept-6-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-yl-2-indolyl]-3,5-dihydroxy-6-heptenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>,3<I>R</I>,5<I>S</I>)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid

> <PUBCHEM_IUPAC_NAME>
(E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-yl-indol-2-yl]-3,5-bis(oxidanyl)hept-6-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E,3R,5S)-7-[3-(4-fluorophenyl)-1-isopropyl-indol-2-yl]-3,5-dihydroxy-hept-6-enoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+/t18-,19-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FJLGEFLZQAZZCD-MCBHFWOFSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
411.18458647

> <PUBCHEM_MOLECULAR_FORMULA>
C24H26FNO4

> <PUBCHEM_MOLECULAR_WEIGHT>
411.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)N1C2=CC=CC=C2C(=C1C=CC(CC(CC(=O)O)O)O)C3=CC=C(C=C3)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)N1C2=CC=CC=C2C(=C1/C=C/[C@H](C[C@H](CC(=O)O)O)O)C3=CC=C(C=C3)F

> <PUBCHEM_CACTVS_TPSA>
82.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
411.18458647

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
10  11  8
11  17  8
15  24  8
15  25  8
16  22  8
17  23  8
18  2  5
22  23  8
24  27  8
25  28  8
27  29  8
28  29  8
21  3  5
6  8  8
6  9  8
8  10  8
9  11  8
9  16  8

$$$$