50989233
  -OEChem-06192423222D

 37 38  0     1  0  0  0  0  0999 V2000
    8.0524    2.1195    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5661    0.7812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    2.0684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4806    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7891    2.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582    1.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1013    2.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1505    1.1991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2227    2.3205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4791    1.5314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1629    3.6360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    3.1483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7045    3.1483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0333    3.6360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3924    2.9759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6127    2.8102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.5175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.5564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -3.5564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -2.4825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 12  1  0  0  0  0
  2 18  1  0  0  0  0
  3 11  2  0  0  0  0
  4 17  1  0  0  0  0
  4 19  1  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  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  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 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  2  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
50989233

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
313

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMAAEAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABAAAAHgIAAAAADC/BmEYyBoMABACIAiFSEACCCAAgIAAIiAAODIhMJyKEsRvEMChnxhWIqAeQ8K8OIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-chloro-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
2-chloro-1-[2-(2,4-dimethoxyphenyl)-1-pyrrolidinyl]ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-chloro-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone

> <PUBCHEM_IUPAC_NAME>
2-chloro-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-chloranyl-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloro-1-[2-(2,4-dimethoxyphenyl)pyrrolidino]ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H18ClNO3/c1-18-10-5-6-11(13(8-10)19-2)12-4-3-7-16(12)14(17)9-15/h5-6,8,12H,3-4,7,9H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
AGZLUWLUUKHWEC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
283.0975211

> <PUBCHEM_MOLECULAR_FORMULA>
C14H18ClNO3

> <PUBCHEM_MOLECULAR_WEIGHT>
283.75

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

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

> <PUBCHEM_CACTVS_TPSA>
38.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
283.0975211

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
10  12  8
10  13  8
12  15  8
13  16  8
15  17  8
16  17  8
6  10  3

$$$$
