9977327
  -OEChem-05142408382D

 57 61  0     1  0  0  0  0  0999 V2000
    7.9544   -4.4400    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211   -0.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.1253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.1866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    2.8574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4914    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7320    2.4914    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9674    0.0299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2619    1.9914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6783    2.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7117   -0.6380    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9180    0.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    0.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0224   -1.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7564    2.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3551    3.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3546   -2.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0009   -1.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9643    3.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0983    4.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6652   -3.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3116   -2.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6437   -3.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8220    0.6461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8220    3.3366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6869   -0.5230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5436    1.4390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2156    3.1053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272    3.3630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3308   -0.6044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5376    0.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8306    0.9544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.5164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.5164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    3.4663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    3.4663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    1.5990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    0.9087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    3.0740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    2.3837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7564    2.3419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3730    2.8971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9907    4.2725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8182    3.4609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7479   -2.2049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4150   -1.3332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5540    3.7485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2165    4.5064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4627    4.9416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6375    4.8549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2512   -3.7448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9182   -2.8731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 15  2  0  0  0  0
  3 18  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  5 18  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 29  1  6  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 30  1  6  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  6  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  1  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  1  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 16  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 17  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 16 17  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
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 25  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 26  1  0  0  0  0
 22 50  1  0  0  0  0
 23 27  2  0  0  0  0
 23 51  1  0  0  0  0
 24 25  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 26 28  2  0  0  0  0
 26 56  1  0  0  0  0
 27 28  1  0  0  0  0
 27 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9977327

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
612

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQAAAAAAAAAAAAAAGAAAAWLAAAAwYAAAAAAAAFgBAAAAHwAAAAAADSjBmAwwAIMAAACIAiFSEAACAAAgAAAIiAGIAIgIYDKAkTCUIAAghgCIiAcYicCegAAAAAAAAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2S,3aS,7aS)-2-(pyrrolidine-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]methanone

> <PUBCHEM_IUPAC_CAS_NAME>
[(2S,3aS,7aS)-2-[oxo(1-pyrrolidinyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>S</I>,3<I>a</I><I>S</I>,7<I>a</I><I>S</I>)-2-(pyrrolidine-1-carbonyl)-2,3,3<I>a</I>,4,5,6,7,7<I>a</I>-octahydroindol-1-yl]-[(1<I>R</I>,2<I>R</I>)-2-(4-fluorophenyl)cyclopropyl]methanone

> <PUBCHEM_IUPAC_NAME>
[(2S,3aS,7aS)-2-(pyrrolidine-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2S,3aS,7aS)-2-pyrrolidin-1-ylcarbonyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2S,3aS,7aS)-2-(pyrrolidine-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H29FN2O2/c24-17-9-7-15(8-10-17)18-14-19(18)22(27)26-20-6-2-1-5-16(20)13-21(26)23(28)25-11-3-4-12-25/h7-10,16,18-21H,1-6,11-14H2/t16-,18-,19+,20-,21-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JNUXCIMICQKTPX-RQUKQETFSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
384.22130633

> <PUBCHEM_MOLECULAR_FORMULA>
C23H29FN2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
384.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC2C(C1)CC(N2C(=O)C3CC3C4=CC=C(C=C4)F)C(=O)N5CCCC5

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC[C@H]2[C@@H](C1)C[C@H](N2C(=O)[C@@H]3C[C@H]3C4=CC=C(C=C4)F)C(=O)N5CCCC5

> <PUBCHEM_CACTVS_TPSA>
40.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
384.22130633

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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  19  5
19  22  8
19  23  8
22  26  8
23  27  8
26  28  8
27  28  8
6  29  6
7  30  6
8  15  6
9  18  5

$$$$