133021
  -OEChem-05042414042D

 49 52  0     0  0  0  0  0  0999 V2000
    2.0000    0.1264    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.6389   -3.3279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9260   -2.1689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5388   -0.3736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0687    0.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4851   -0.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4851    0.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5388    0.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5878   -0.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5878    0.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8777   -0.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8777    0.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    0.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2788   -1.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2788    1.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    0.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3006    2.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9479    2.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9479   -2.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -0.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    0.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9916    3.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6389    3.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -0.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6607    3.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2340   -1.2452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0224   -0.9875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0224    1.2404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2340    1.4981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5133   -0.9630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3793   -0.8258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2421    0.0402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2421    0.2126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3793    1.0786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5133    1.2158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7313   -1.3426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8971   -2.1222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8858    1.6336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5544    2.5007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100   -1.2765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100    1.5294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3852    3.1744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0537    4.0414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1900   -1.2765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1900    1.5294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4691    4.3783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0537   -3.7886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 19  1  0  0  0  0
  2 49  1  0  0  0  0
  3 19  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  2  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 16  1  0  0  0  0
 14 19  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 40  1  0  0  0  0
 18 23  2  0  0  0  0
 18 41  1  0  0  0  0
 20 24  1  0  0  0  0
 20 42  1  0  0  0  0
 21 25  2  0  0  0  0
 21 43  1  0  0  0  0
 22 26  2  0  0  0  0
 22 44  1  0  0  0  0
 23 26  1  0  0  0  0
 23 45  1  0  0  0  0
 24 27  2  0  0  0  0
 24 46  1  0  0  0  0
 25 27  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
133021

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
537

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAEAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAWAAAB0AAAHgIACAAADgrBniQyiJMMEgCoAyTyTACCgCAhBSAI2CE4RpgIIHrBl5GEYAhmwAHIyAeYyPCPhAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetic acid

> <PUBCHEM_IUPAC_NAME>
2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H22ClNO2/c1-23(2)13-19-22(15-6-4-3-5-7-15)21(16-8-10-17(24)11-9-16)18(12-20(26)27)25(19)14-23/h3-11H,12-14H2,1-2H3,(H,26,27)

> <PUBCHEM_IUPAC_INCHIKEY>
UAWXGRJVZSAUSZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
379.1339066

> <PUBCHEM_MOLECULAR_FORMULA>
C23H22ClNO2

> <PUBCHEM_MOLECULAR_WEIGHT>
379.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CC2=C(C(=C(N2C1)CC(=O)O)C3=CC=C(C=C3)Cl)C4=CC=CC=C4)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(CC2=C(C(=C(N2C1)CC(=O)O)C3=CC=C(C=C3)Cl)C4=CC=CC=C4)C

> <PUBCHEM_CACTVS_TPSA>
42.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
379.1339066

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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  13  8
15  17  8
15  18  8
16  20  8
16  21  8
17  22  8
18  23  8
20  24  8
21  25  8
22  26  8
23  26  8
24  27  8
25  27  8
4  8  8
4  9  8
8  10  8
9  13  8

$$$$