6604446
  -OEChem-05181309142D

 62 64  0     1  0  0  0  0  0999 V2000
    3.4206   -1.3919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -4.2259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -2.4939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7881    2.5317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1408    1.9965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7078   -2.5509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7589    0.0944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6588   -3.8599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6588   -2.8599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7078   -4.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6051   -4.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6051   -2.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200   -3.3599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1887   -3.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3988   -1.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200   -3.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0679   -0.8567    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0460   -1.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4280    0.8375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4062    0.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1190    1.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0753    1.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0534    1.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7226    1.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3625    0.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4791    3.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7007    1.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3406    0.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1482    4.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0097    0.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6599   -4.7099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6600   -2.0099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1708   -4.4789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9600   -4.7353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3540   -4.7315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1424   -4.4739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1424   -2.2459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3540   -1.9883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8385   -2.8075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6495   -3.7746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6495   -2.9452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4614   -0.7278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1524    0.2233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9171   -1.6710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6525   -1.1935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1750   -0.4581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.2259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8216    0.9664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1739    0.0548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9320    0.3011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3076    1.9476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5495    1.7013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5310    2.4976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9476   -0.2470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0974    3.9714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9317    3.1917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1156    2.1608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5322   -0.5838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6090    3.8111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5631    4.6867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6875    4.6408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6162    0.6201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 16  1  0  0  0  0
  2 47  1  0  0  0  0
  3 16  2  0  0  0  0
  4 21  1  0  0  0  0
  4 26  1  0  0  0  0
  5 21  2  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
 17  7  1  1  0  0  0
 19  7  1  6  0  0  0
  7 43  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 31  1  1  0  0  0
  9 12  1  0  0  0  0
  9 32  1  6  0  0  0
 10 13  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 14  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 16  1  1  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 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 42  1  0  0  0  0
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 19 21  1  0  0  0  0
 19 48  1  0  0  0  0
 20 22  1  0  0  0  0
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 22 23  1  0  0  0  0
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 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
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 24 53  1  0  0  0  0
 25 28  2  0  0  0  0
 25 54  1  0  0  0  0
 26 29  1  0  0  0  0
 26 55  1  0  0  0  0
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 28 30  1  0  0  0  0
 28 58  1  0  0  0  0
 29 59  1  0  0  0  0
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 29 61  1  0  0  0  0
 30 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6604446

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
619

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OAAAAAAAAAAAAAAAAAAAAeIAAAAwAAAAAAAWAAABAAAAHgAQCAAADSjhmAYyCIPABgCIAiHSGAACAAAgAAAIiIGIAIgKYDKAkTCXYAAklgCYiAeY2bOeAAAAAAAAAAAAAAAAAAAAAAAAAQAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3aR,6aS)-1-[(2S)-2-[[(1S)-1-ethoxycarbonyl-3-phenyl-propyl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3aR,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-1-oxopropyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(2S,3aR,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3aR,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxidanylidene-4-phenyl-butan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3aR,6aS)-1-[(2S)-2-[[(1S)-1-carbethoxy-3-phenyl-propyl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H32N2O5/c1-3-30-23(29)18(13-12-16-8-5-4-6-9-16)24-15(2)21(26)25-19-11-7-10-17(19)14-20(25)22(27)28/h4-6,8-9,15,17-20,24H,3,7,10-14H2,1-2H3,(H,27,28)/t15-,17+,18-,19-,20-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HDACQVRGBOVJII-ZDNSCYFHSA-N

> <PUBCHEM_XLOGP3>
1.4

> <PUBCHEM_EXACT_MASS>
416.231122

> <PUBCHEM_MOLECULAR_FORMULA>
C23H32N2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
416.51058

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2C3CCCC3CC2C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2[C@H]3CCC[C@@H]3C[C@H]2C(=O)O

> <PUBCHEM_CACTVS_TPSA>
95.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
416.231122

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
13  16  5
23  24  8
23  25  8
24  27  8
25  28  8
27  30  8
28  30  8
17  7  5
19  7  6
8  31  5
9  32  6

$$$$