2554545
  -OEChem-04252410172D

 35 37  0     1  0  0  0  0  0999 V2000
    4.7565   -2.6728    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0747    0.6035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0747    2.6728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1724   -0.7165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -0.3564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    0.6381    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6691    1.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    1.1381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2213   -1.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    0.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    2.1381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    1.1381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    2.1381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    2.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0134   -2.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9808    1.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9808    2.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1026    0.3005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9791    1.5818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1675    1.4093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851    0.7625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984   -0.0627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9336   -0.8165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6916   -1.1540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    0.0181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118    2.4481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    3.2581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4385   -1.7714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6848   -2.5295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1898    0.5336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5916    1.2234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5916    2.0529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1898    2.7426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 14  1  0  0  0  0
  2 18  1  0  0  0  0
  3 15  1  0  0  0  0
  3 19  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  6  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 13 16  2  0  0  0  0
 13 28  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2554545

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
339

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMAAEAAAAAAAAAAAAAAAAAWAAAAA0QAAAAAAAAACRAAAAHgIAAAAADC/hmEYwBoMABACIAiFSEACCCAAgIAAIiAAOjIhNJiKEsRvGOCrkxhGKqAew0LMOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-chloro-1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
2-chloro-1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidinyl]ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-chloro-1-[(2<I>R</I>)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone

> <PUBCHEM_IUPAC_NAME>
2-chloro-1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-chloranyl-1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloro-1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidino]ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H16ClNO3/c15-9-14(17)16-5-1-2-11(16)10-3-4-12-13(8-10)19-7-6-18-12/h3-4,8,11H,1-2,5-7,9H2/t11-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RIZYPZARPUANTD-LLVKDONJSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
281.0818711

> <PUBCHEM_MOLECULAR_FORMULA>
C14H16ClNO3

> <PUBCHEM_MOLECULAR_WEIGHT>
281.73

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(N(C1)C(=O)CCl)C2=CC3=C(C=C2)OCCO3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C[C@@H](N(C1)C(=O)CCl)C2=CC3=C(C=C2)OCCO3

> <PUBCHEM_CACTVS_TPSA>
38.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
281.0818711

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
10  12  8
10  13  8
12  14  8
13  16  8
14  15  8
15  16  8
6  10  6

$$$$