8321743
  -OEChem-04252406242D

 51 53  0     1  0  0  0  0  0999 V2000
    2.0000   -2.5210    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.5000    0.0771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9019    3.3091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    1.8091    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    5.0000   -0.7890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -2.5210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7680    4.8091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6340    2.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6340    3.3091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3660    2.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    3.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3660    3.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    0.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    0.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7680    3.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -0.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -2.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -3.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -3.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -4.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -5.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -5.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100    1.2722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0234    2.4168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4219    1.7265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6340    3.9291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5781    1.7265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9766    2.4168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8985    4.2840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1015    4.2840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9766    3.2014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5781    3.8917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5250    1.3416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5250    0.5445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9750   -2.0535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9750   -1.2565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1077   -0.1784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4174   -0.5769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8923   -3.1316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5826   -2.7331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0250   -1.2565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0250   -2.0535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2310    5.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3049    5.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200   -4.2531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -4.2531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -5.6560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -5.6560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 14  2  0  0  0  0
  3 15  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  4 26  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 15  1  0  0  0  0
  7 46  1  0  0  0  0
  7 47  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  1  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 16 18  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 19  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 48  1  0  0  0  0
 23 25  1  0  0  0  0
 23 49  1  0  0  0  0
 24 25  2  0  0  0  0
 24 50  1  0  0  0  0
 25 51  1  0  0  0  0
M  CHG  1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
8321743

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
482

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAAABAAAAHgIQAAAADQrBkCQwwIPAAACIACVSUACCAAAhBwAIiIGIZogIYDrB07HUIAhglgDIyAcYAQAMAAAAAAAAABAAAAAAAAAAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S)-1-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxo-ethyl]piperidin-1-ium-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
(3S)-1-[2-[4-(2-chlorophenyl)-1-piperazinyl]-2-oxoethyl]-3-piperidin-1-iumcarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>S</I>)-1-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]piperidin-1-ium-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
(3S)-1-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]piperidin-1-ium-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S)-1-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxidanylidene-ethyl]piperidin-1-ium-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S)-1-[2-[4-(2-chlorophenyl)piperazino]-2-keto-ethyl]piperidin-1-ium-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H25ClN4O2/c19-15-5-1-2-6-16(15)22-8-10-23(11-9-22)17(24)13-21-7-3-4-14(12-21)18(20)25/h1-2,5-6,14H,3-4,7-13H2,(H2,20,25)/p+1/t14-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZWXRLOMADDFRAL-AWEZNQCLSA-O

> <PUBCHEM_XLOGP3_AA>
1.4

> <PUBCHEM_EXACT_MASS>
365.1744288

> <PUBCHEM_MOLECULAR_FORMULA>
C18H26ClN4O2+

> <PUBCHEM_MOLECULAR_WEIGHT>
365.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(C[NH+](C1)CC(=O)N2CCN(CC2)C3=CC=CC=C3Cl)C(=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C[C@@H](C[NH+](C1)CC(=O)N2CCN(CC2)C3=CC=CC=C3Cl)C(=O)N

> <PUBCHEM_CACTVS_TPSA>
71.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
365.1744288

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
20  21  8
20  22  8
21  23  8
22  24  8
23  25  8
24  25  8
9  15  5

$$$$