3309922
  -OEChem-05032419422D

 41 44  0     1  0  0  0  0  0999 V2000
    6.1808    2.3100    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    3.3100    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.9930   -0.8853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9930   -2.4947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -2.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691   -0.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -2.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -0.6900    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0000   -1.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -2.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5766   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9791   -0.2463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1675   -0.4188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5430   -2.8011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0982   -2.1845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851   -1.0657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984   -1.8908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9336   -2.6446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6916   -2.9821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -0.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8517    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0457    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0457    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0375   -2.1047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0375   -1.2753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 23  1  0  0  0  0
  3 18  1  0  0  0  0
  3 24  1  0  0  0  0
  4 20  1  0  0  0  0
  4 24  1  0  0  0  0
  5 15  1  0  0  0  0
  5 41  1  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 10  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 11  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 34  1  0  0  0  0
 15 19  2  0  0  0  0
 16 21  1  0  0  0  0
 16 35  1  0  0  0  0
 17 22  2  0  0  0  0
 17 36  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 37  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 22 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3309922

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
435

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAGAAAAAAAAAAAAAAAAAWJAAAAwYAAAAAAAAEgBQAAAHgIACAAADC7BmCcwDoMABgCAAiBCAACCCAAgJQAIikAOjogdJyKHsxukcCpnwBWOuAfw8P8OJQABKAAIQARKAAJQABCACAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-[(3,4-dichlorophenyl)-pyrrolidin-1-yl-methyl]-1,3-benzodioxol-5-ol

> <PUBCHEM_IUPAC_CAS_NAME>
6-[(3,4-dichlorophenyl)-(1-pyrrolidinyl)methyl]-1,3-benzodioxol-5-ol

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-[(3,4-dichlorophenyl)-pyrrolidin-1-ylmethyl]-1,3-benzodioxol-5-ol

> <PUBCHEM_IUPAC_NAME>
6-[(3,4-dichlorophenyl)-pyrrolidin-1-ylmethyl]-1,3-benzodioxol-5-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-[(3,4-dichlorophenyl)-pyrrolidin-1-yl-methyl]-1,3-benzodioxol-5-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-[(3,4-dichlorophenyl)-pyrrolidino-methyl]sesamol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H17Cl2NO3/c19-13-4-3-11(7-14(13)20)18(21-5-1-2-6-21)12-8-16-17(9-15(12)22)24-10-23-16/h3-4,7-9,18,22H,1-2,5-6,10H2

> <PUBCHEM_IUPAC_INCHIKEY>
PALXEUVWNGHGKV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
365.0585488

> <PUBCHEM_MOLECULAR_FORMULA>
C18H17Cl2NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
366.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCN(C1)C(C2=CC(=C(C=C2)Cl)Cl)C3=CC4=C(C=C3O)OCO4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCN(C1)C(C2=CC(=C(C=C2)Cl)Cl)C3=CC4=C(C=C3O)OCO4

> <PUBCHEM_CACTVS_TPSA>
41.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
365.0585488

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
12  14  8
12  15  8
13  16  8
13  17  8
14  18  8
15  19  8
16  21  8
17  22  8
18  20  8
19  20  8
21  23  8
22  23  8
9  13  3

$$$$