70288625
  -OEChem-05102418292D

 53 53  0     1  0  0  0  0  0999 V2000
    6.2087    2.6200    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7159    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3533   11.4318    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6106    7.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1009    9.0744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4472    8.1145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766    5.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766    3.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9198    7.3519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0899    8.8654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426    7.1200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2562    6.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9253    7.4564    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4253    8.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6106    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6106    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5076    8.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6106    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5021    8.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6106    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8227    7.4577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9462    6.1763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7578    6.3488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1475    6.8776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9917    8.5746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2337    8.9121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9864    8.5294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9532    5.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5547    5.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3985    5.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    5.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5547    3.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9532    4.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    4.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3985    3.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1720    6.7855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0737    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3312    7.4604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0594    7.7846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8796    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0737    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7065    8.8006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8377    9.4318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    5.7159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3533   11.4318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 52  1  0  0  0  0
  3 53  1  0  0  0  0
  4 15  2  0  0  0  0
  5 21  2  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 34  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
 13  9  1  6  0  0  0
  9 21  1  0  0  0  0
  9 43  1  0  0  0  0
 10 24  1  0  0  0  0
 10 50  1  0  0  0  0
 10 51  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  1  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 16 18  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  1  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  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 27  2  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70288625

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
484

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAGAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAABAAAAHgIQAAAACCrBkCQwwIPAAACIACVSUACCAAAhBwAIiIGIZogIYDLB07HUIAhglgDIyAccAQAAAAAAAAAAABAAAAAAAAAAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-N-[(3R,5S)-5-[4-(2-chlorophenyl)piperazine-1-carbonyl]pyrrolidin-3-yl]acetamide;dihydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
2-amino-N-[(3R,5S)-5-[[4-(2-chlorophenyl)-1-piperazinyl]-oxomethyl]-3-pyrrolidinyl]acetamide;dihydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-amino-<I>N</I>-[(3<I>R</I>,5<I>S</I>)-5-[4-(2-chlorophenyl)piperazine-1-carbonyl]pyrrolidin-3-yl]acetamide;dihydrochloride

> <PUBCHEM_IUPAC_NAME>
2-amino-N-[(3R,5S)-5-[4-(2-chlorophenyl)piperazine-1-carbonyl]pyrrolidin-3-yl]acetamide;dihydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-N-[(3R,5S)-5-[4-(2-chlorophenyl)piperazin-1-yl]carbonylpyrrolidin-3-yl]ethanamide;dihydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-N-[(3R,5S)-5-[4-(2-chlorophenyl)piperazine-1-carbonyl]pyrrolidin-3-yl]acetamide;dihydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H24ClN5O2.2ClH/c18-13-3-1-2-4-15(13)22-5-7-23(8-6-22)17(25)14-9-12(11-20-14)21-16(24)10-19;;/h1-4,12,14,20H,5-11,19H2,(H,21,24);2*1H/t12-,14+;;/m1../s1

> <PUBCHEM_IUPAC_INCHIKEY>
QWWWNUSGHHGBOS-DAIKJZOUSA-N

> <PUBCHEM_EXACT_MASS>
437.115208

> <PUBCHEM_MOLECULAR_FORMULA>
C17H26Cl3N5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
438.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCN1C2=CC=CC=C2Cl)C(=O)C3CC(CN3)NC(=O)CN.Cl.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCN1C2=CC=CC=C2Cl)C(=O)[C@@H]3C[C@H](CN3)NC(=O)CN.Cl.Cl

> <PUBCHEM_CACTVS_TPSA>
90.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
437.115208

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  15  5
20  22  8
20  23  8
22  25  8
23  26  8
25  27  8
26  27  8
13  9  6

$$$$