70714323
  -OEChem-05102422432D

 50 52  0     1  0  0  0  0  0999 V2000
    2.8168   -2.8453    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4149    1.6547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8168   -1.8453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5488    0.1547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6828    2.6547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5488   -1.8453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4149   -0.3453    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4149   -1.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6828   -0.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5838    3.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6828    1.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8063    4.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5488    1.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1828    4.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1828    4.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6828   -1.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5593    4.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7818    3.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5488   -2.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6828   -3.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4149   -3.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6828   -4.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4149   -4.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5488   -4.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4149    0.2747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6269   -1.9279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0254   -1.2377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4708    0.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0722   -0.4530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7217    2.4841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2038    3.0886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0722    1.7623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4708    1.0721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3649    3.7945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1928    4.5482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7414    5.1143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0448    5.4498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3208    5.4498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6242    5.1143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5909   -0.3823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8178    0.4647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9709    0.6916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1728    4.5482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0007    3.7945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9518   -3.0353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1459   -4.6553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9518   -4.6553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5488   -5.4653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 14  2  0  0  0  0
  3 17  2  0  0  0  0
  4 20  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 17  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 19  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 20  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 47  1  0  0  0  0
 24 26  1  0  0  0  0
 24 48  1  0  0  0  0
 25 26  2  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70714323

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
556

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAEAAAAAAAAAAAAAAAAAAAAAAA8QAAABYAAAAABAAAAHgIAAAAACCrBkCQywIMAAACIACVSUACCAAAhBwAIiAGIZogIYDLBk7HUIAhghgDIyAcYCAAAAAAAAAAAABAAAAAAAAAAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[2-[4-(2-chlorophenyl)-2-methyl-5-oxo-piperazin-1-yl]-2-oxo-ethyl]azepan-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-[2-[4-(2-chlorophenyl)-2-methyl-5-oxo-1-piperazinyl]-2-oxoethyl]-2-azepanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[2-[4-(2-chlorophenyl)-2-methyl-5-oxopiperazin-1-yl]-2-oxoethyl]azepan-2-one

> <PUBCHEM_IUPAC_NAME>
1-[2-[4-(2-chlorophenyl)-2-methyl-5-oxopiperazin-1-yl]-2-oxoethyl]azepan-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[2-[4-(2-chlorophenyl)-2-methyl-5-oxidanylidene-piperazin-1-yl]-2-oxidanylidene-ethyl]azepan-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[2-[4-(2-chlorophenyl)-5-keto-2-methyl-piperazino]-2-keto-ethyl]azepan-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H24ClN3O3/c1-14-11-23(16-8-5-4-7-15(16)20)19(26)13-22(14)18(25)12-21-10-6-2-3-9-17(21)24/h4-5,7-8,14H,2-3,6,9-13H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
CPEBOIOMOURQFU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
377.1506193

> <PUBCHEM_MOLECULAR_FORMULA>
C19H24ClN3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
377.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CN(C(=O)CN1C(=O)CN2CCCCCC2=O)C3=CC=CC=C3Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CN(C(=O)CN1C(=O)CN2CCCCCC2=O)C3=CC=CC=C3Cl

> <PUBCHEM_CACTVS_TPSA>
60.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
377.1506193

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
21  22  8
21  23  8
22  24  8
23  25  8
24  26  8
25  26  8
8  18  3

$$$$