3033769
  -OEChem-05092422352D

 42 43  0     1  0  0  0  0  0999 V2000
    6.0010   -3.8209    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.8209    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.3209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.8209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.8209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1056    2.1736    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350   -0.3209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.1791    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9146    0.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5837    1.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0837    2.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3624    2.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5703    3.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4811    1.5168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6046    0.2354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    0.4079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9986    1.0548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0853    1.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6501    2.6337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8921    2.9712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230    1.2617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244    0.5714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7876    3.0750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0339    2.3170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.6309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1768    3.6920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6992    4.4274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9639    3.9498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.4409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571   -2.8578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -2.6309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771   -1.7840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 15  2  0  0  0  0
  4 17  1  0  0  0  0
  4 22  1  0  0  0  0
  5 18  1  0  0  0  0
  5 39  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 34  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  1  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 21 38  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3033769

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
386

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAGAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABAAAAHgIQCAAADC7BmCYyBoPABgCIAiFSEACCCAAkJUAAiIEMD8gMZzeHthuUcWhn9hWIuQeY6CyOACAAKACICAAAQABQARAQAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3,5-dichloro-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-6-methoxy-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
3,5-dichloro-N-[[(2S)-1-ethyl-2-pyrrolidinyl]methyl]-2-hydroxy-6-methoxybenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3,5-dichloro-<I>N</I>-[[(2<I>S</I>)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-6-methoxybenzamide

> <PUBCHEM_IUPAC_NAME>
3,5-dichloro-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-6-methoxybenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,5-bis(chloranyl)-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-methoxy-6-oxidanyl-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,5-dichloro-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-6-methoxy-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H20Cl2N2O3/c1-3-19-6-4-5-9(19)8-18-15(21)12-13(20)10(16)7-11(17)14(12)22-2/h7,9,20H,3-6,8H2,1-2H3,(H,18,21)/t9-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WAOQONBSWFLFPE-VIFPVBQESA-N

> <PUBCHEM_XLOGP3>
2.9

> <PUBCHEM_EXACT_MASS>
346.0850979

> <PUBCHEM_MOLECULAR_FORMULA>
C15H20Cl2N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
347.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1CCCC1CNC(=O)C2=C(C(=CC(=C2OC)Cl)Cl)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1CCC[C@H]1CNC(=O)C2=C(C(=CC(=C2OC)Cl)Cl)O

> <PUBCHEM_CACTVS_TPSA>
61.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
346.0850979

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
16  17  8
16  18  8
17  19  8
18  20  8
19  21  8
20  21  8
8  12  5

$$$$