50989220
  -OEChem-06192423222D

 33 34  0     1  0  0  0  0  0999 V2000
    2.0000    1.8695    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4863    0.5312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7222   -1.7694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    1.8184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4543    1.2306    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2633    1.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9543    2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9543    2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4543    0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942    1.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5883   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3203   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    2.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5883   -1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3203   -1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4543   -1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7222   -2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9018    0.9491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5733    1.2814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8297    2.0705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5607    2.8983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8895    3.3860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0191    3.3860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3478    2.8983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0513    0.0406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8572    0.0406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4396    2.5602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6600    2.7259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8572   -1.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4543   -2.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1022   -2.7694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7222   -3.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3422   -2.7694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 10  2  0  0  0  0
  3 14  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  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 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 25  1  0  0  0  0
 12 15  2  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
50989220

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
272

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMAAEAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABAAAAHgIAAAAADC/BmEYyBoMABACIAiFSEACCCAAgIAAIiAAODIhMJiKEsRvEMChkxhGIqAewwLAOAAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-chloro-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
2-chloro-1-[2-(3-methoxyphenyl)-1-pyrrolidinyl]ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-chloro-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone

> <PUBCHEM_IUPAC_NAME>
2-chloro-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-chloranyl-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloro-1-[2-(3-methoxyphenyl)pyrrolidino]ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H16ClNO2/c1-17-11-5-2-4-10(8-11)12-6-3-7-15(12)13(16)9-14/h2,4-5,8,12H,3,6-7,9H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZQQWOJHESAIQJL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
253.0869564

> <PUBCHEM_MOLECULAR_FORMULA>
C13H16ClNO2

> <PUBCHEM_MOLECULAR_WEIGHT>
253.72

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC(=C1)C2CCCN2C(=O)CCl

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC(=C1)C2CCCN2C(=O)CCl

> <PUBCHEM_CACTVS_TPSA>
29.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
253.0869564

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
11  14  8
12  15  8
14  16  8
15  16  8
5  9  3
9  11  8
9  12  8

$$$$
