54801
  -OEChem-04242421162D

 45 46  0     1  0  0  0  0  0999 V2000
    6.3301   -2.7689    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    3.2699    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.9641    3.2699    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    0.7311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.7689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6551    2.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731    2.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3763    4.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5519    4.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3818    3.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5464    3.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0165    1.4496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0887    2.5710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3451    1.7819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5831    1.7819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8395    2.5710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9336    4.3507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2054    4.6749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7228    4.6749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9946    4.3507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.4211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3170    4.5910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7652    3.9096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4466    3.3578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4816    3.3578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1630    3.9096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6112    4.5910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.9589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.5789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -4.0789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.0789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.7320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.5789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.8059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 15  2  0  0  0  0
  3 17  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 32  1  0  0  0  0
  7 21  1  0  0  0  0
  7 41  1  0  0  0  0
  7 42  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  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
 18 39  1  0  0  0  0
 19 21  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  2  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54801

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
373

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzsAAEAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABAAAAHgIYAAAADC7BmCYyxoLABACIAiVSUACCCAAkJwAQiIEObsgMZjaF9puUMWhm9hmI6YeY2SGeCCAAIgAIABAQQABEABAAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-amino-5-chloro-N-(1,2-diethylpyrazolidin-4-yl)-2-methoxy-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-amino-5-chloro-N-(1,2-diethyl-4-pyrazolidinyl)-2-methoxybenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-amino-5-chloro-<I>N</I>-(1,2-diethylpyrazolidin-4-yl)-2-methoxybenzamide

> <PUBCHEM_IUPAC_NAME>
4-amino-5-chloro-N-(1,2-diethylpyrazolidin-4-yl)-2-methoxybenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-azanyl-5-chloranyl-N-(1,2-diethylpyrazolidin-4-yl)-2-methoxy-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-amino-5-chloro-N-(1,2-diethylpyrazolidin-4-yl)-2-methoxy-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H23ClN4O2/c1-4-19-8-10(9-20(19)5-2)18-15(21)11-6-12(16)13(17)7-14(11)22-3/h6-7,10H,4-5,8-9,17H2,1-3H3,(H,18,21)

> <PUBCHEM_IUPAC_INCHIKEY>
YFXIKEZOBJFVAQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
326.1509537

> <PUBCHEM_MOLECULAR_FORMULA>
C15H23ClN4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
326.82

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1CC(CN1CC)NC(=O)C2=CC(=C(C=C2OC)N)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1CC(CN1CC)NC(=O)C2=CC(=C(C=C2OC)N)Cl

> <PUBCHEM_CACTVS_TPSA>
70.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
326.1509537

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
16  17  8
16  18  8
17  19  8
18  20  8
19  21  8
20  21  8

$$$$