91681
  -OEChem-04282423582D

 48 50  0     1  0  0  0  0  0999 V2000
    5.5981    3.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7210   -3.4102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.8450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7320    1.8450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2320    2.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -1.1550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8660    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -2.1550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5981   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4103   -0.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -2.1550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5981    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4103   -2.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925    1.2461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7070    3.1096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7571    3.1096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5540   -0.3098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.8701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.8701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5540   -3.0002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1996   -3.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9966   -3.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9477   -0.5410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1593   -0.2834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4548   -2.0697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4548   -1.2403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951   -0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.3081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540   -2.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554   -2.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2460   -3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -4.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4860   -3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 45  1  0  0  0  0
  2 14  2  0  0  0  0
  3 17  2  0  0  0  0
  4 19  2  0  0  0  0
  6  5  1  6  0  0  0
  5 17  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  1  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 27  1  6  0  0  0
 10 21  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 11 30  1  6  0  0  0
 12 17  1  0  0  0  0
 12 20  2  0  0  0  0
 13 16  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 15 18  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 20  1  0  0  0  0
 16 22  1  1  0  0  0
 16 36  1  0  0  0  0
 18 19  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 23  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91681

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
582

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAGAAAAYAAAAAgAAAAAAAAAEAAAAAAHgAQCAAADYyBgAACCALAAgCIAqHSGACAAAAgAAAACAGAAEgCABIAgSAEQAAElACYAYOYy8CugAAAAAAAAAAAAAAAAAAAAAAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,2S)-1-[[(3aS,6R,7aS)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroindene-4-carbonyl]amino]-2-ethyl-cyclopropanecarboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,2S)-1-[[[(3aS,6R,7aS)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroinden-4-yl]-oxomethyl]amino]-2-ethyl-1-cyclopropanecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,2<I>S</I>)-1-[[(3<I>a</I><I>S</I>,6<I>R</I>,7<I>a</I><I>S</I>)-6-ethyl-1-oxo-2,3,3<I>a</I>,6,7,7<I>a</I>-hexahydroindene-4-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(1S,2S)-1-[[(3aS,6R,7aS)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroindene-4-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,2S)-1-[[(3aS,6R,7aS)-6-ethyl-1-oxidanylidene-2,3,3a,6,7,7a-hexahydroinden-4-yl]carbonylamino]-2-ethyl-cyclopropane-1-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,2S)-1-[[(3aS,6R,7aS)-6-ethyl-1-keto-2,3,3a,6,7,7a-hexahydroindene-4-carbonyl]amino]-2-ethyl-cyclopropanecarboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H25NO4/c1-3-10-7-13-12(5-6-15(13)20)14(8-10)16(21)19-18(17(22)23)9-11(18)4-2/h8,10-13H,3-7,9H2,1-2H3,(H,19,21)(H,22,23)/t10-,11+,12+,13+,18+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FMGBNISRFNDECK-CZSBRECXSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
319.17835828

> <PUBCHEM_MOLECULAR_FORMULA>
C18H25NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
319.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1CC2C(CCC2=O)C(=C1)C(=O)NC3(CC3CC)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@@H]1C[C@H]2[C@H](CCC2=O)C(=C1)C(=O)N[C@]3(C[C@@H]3CC)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
83.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
319.17835828

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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  30  6
16  22  5
6  5  6
7  10  5
9  27  6

$$$$
