49766530
  -OEChem-09272320532D

 52 55  0     0  0  0  0  0  0999 V2000
    8.9282   -4.5709    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.5709    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.9291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    2.2655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8994    4.5709    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.7404    3.2837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2437    1.5224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6915    3.5928    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981   -0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4347    2.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4128    3.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8195    4.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -0.9632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -1.6535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -1.6535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -0.9632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.1909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    0.5117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -0.1786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -0.1786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    0.5117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.9509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.3809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -4.3809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.7609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.1909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -5.1909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.7609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3859    3.7929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0717    4.6115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2531    4.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 30  1  0  0  0  0
  3 18  2  0  0  0  0
  4  9  1  0  0  0  0
  4 31  1  0  0  0  0
  5 10  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  9 23  2  0  0  0  0
 10 28  1  0  0  0  0
 11 14  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 15  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 19  2  0  0  0  0
 16 21  1  0  0  0  0
 17 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 42  1  0  0  0  0
 20 25  1  0  0  0  0
 20 43  1  0  0  0  0
 21 26  2  0  0  0  0
 21 44  1  0  0  0  0
 22 27  2  0  0  0  0
 22 45  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  2  0  0  0  0
 24 46  1  0  0  0  0
 25 30  2  0  0  0  0
 25 47  1  0  0  0  0
 26 29  1  0  0  0  0
 26 48  1  0  0  0  0
 27 30  1  0  0  0  0
 27 49  1  0  0  0  0
 28 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 50  1  0  0  0  0
 32 51  1  0  0  0  0
 32 52  1  0  0  0  0
M  CHG  2   5  -1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
49766530

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
635

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAGAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB0AAAHgIEAAAADC7BniQyxJMQQACpA6VyUwCCAAAmNQAomCGtXtoKZjqB15OUMYhmhtiIyUc/gMAOBAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-(5-methyl-4-nitro-isoxazol-3-yl)methanone

> <PUBCHEM_IUPAC_CAS_NAME>
[4-[bis(4-chlorophenyl)methyl]-1-piperazinyl]-(5-methyl-4-nitro-3-isoxazolyl)methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone

> <PUBCHEM_IUPAC_NAME>
[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-[bis(4-chlorophenyl)methyl]piperazino]-(5-methyl-4-nitro-isoxazol-3-yl)methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H20Cl2N4O4/c1-14-20(28(30)31)19(25-32-14)22(29)27-12-10-26(11-13-27)21(15-2-6-17(23)7-3-15)16-4-8-18(24)9-5-16/h2-9,21H,10-13H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
VIBHJPDPEVVDTB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
474.0861605

> <PUBCHEM_MOLECULAR_FORMULA>
C22H20Cl2N4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
475.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=NO1)C(=O)N2CCN(CC2)C(C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)Cl)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=NO1)C(=O)N2CCN(CC2)C(C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)Cl)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
95.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
474.0861605

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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  19  8
16  21  8
17  20  8
17  22  8
19  24  8
20  25  8
21  26  8
22  27  8
23  28  8
24  29  8
25  30  8
26  29  8
27  30  8
28  31  8
4  31  8
4  9  8
9  23  8

$$$$