70418256
  -OEChem-04192401572D

 40 41  0     1  0  0  0  0  0999 V2000
    5.4641   -3.9050    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.9050    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5950    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    2.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7320    2.0950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4641    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    1.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    1.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    2.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -0.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -0.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    1.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    0.0581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 15  2  0  0  0  0
  4 16  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 29  1  0  0  0  0
  7 15  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 37  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  1  0  0  0
  9 23  1  0  0  0  0
 10 15  1  6  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 38  1  0  0  0  0
 21 22  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70418256

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
414

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzsAAGAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgIQAAAACCrBkCQywIPAAACIACVSUACCAAAhBQAIiIGIRogIYDrB07HUIAhglADIyAcQAAAAAAAAAACAABAAAAAAAQAAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3S)-4-[2-(2,6-dichloroanilino)-2-oxo-ethyl]-3-methyl-piperazine-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3S)-4-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-methyl-2-piperazinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,3<I>S</I>)-4-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-methylpiperazine-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
(2R,3S)-4-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-methylpiperazine-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3S)-4-[2-[[2,6-bis(chloranyl)phenyl]amino]-2-oxidanylidene-ethyl]-3-methyl-piperazine-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3S)-4-[2-(2,6-dichloroanilino)-2-keto-ethyl]-3-methyl-piperazine-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H18Cl2N4O2/c1-8-12(14(17)22)18-5-6-20(8)7-11(21)19-13-9(15)3-2-4-10(13)16/h2-4,8,12,18H,5-7H2,1H3,(H2,17,22)(H,19,21)/t8-,12+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UVLHPUXZUGUGBY-QPUJVOFHSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
344.0806812

> <PUBCHEM_MOLECULAR_FORMULA>
C14H18Cl2N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
345.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(NCCN1CC(=O)NC2=C(C=CC=C2Cl)Cl)C(=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1[C@@H](NCCN1CC(=O)NC2=C(C=CC=C2Cl)Cl)C(=O)N

> <PUBCHEM_CACTVS_TPSA>
87.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
344.0806812

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  15  6
17  18  8
17  19  8
18  20  8
19  21  8
20  22  8
21  22  8
9  13  5

$$$$