1676996
  -OEChem-05211307422D

 58 61  0     0  0  0  0  0  0999 V2000
    4.8255    3.8557    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    0.8071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9535    4.3080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    2.5284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0249    2.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0303    2.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0413    2.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3776    1.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6236    3.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4426    1.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6291    3.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4480    1.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6127    2.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4316    1.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5468    3.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5686    3.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -4.7829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -4.7829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -4.3906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -3.7003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -3.7003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -4.3906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -2.9156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -2.2254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -2.2254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -2.9156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.5020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7727    2.6767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.9280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.0020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.1180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9880    3.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6947    0.8394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3769    3.7993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0836    1.0088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1142    2.5549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8652    0.9446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9771    3.4209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1111    3.2838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6838    0.6304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9980    1.4489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 13  2  0  0  0  0
  3 24  2  0  0  0  0
  4 31  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 20  1  0  0  0  0
  6 24  1  0  0  0  0
  6 31  1  0  0  0  0
  7 18  1  0  0  0  0
  7 21  1  0  0  0  0
  7 46  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 43  1  0  0  0  0
 16 22  2  0  0  0  0
 16 45  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 44  1  0  0  0  0
 18 23  2  0  0  0  0
 19 25  2  0  0  0  0
 19 26  1  0  0  0  0
 20 27  2  0  0  0  0
 20 28  1  0  0  0  0
 21 24  1  0  0  0  0
 21 32  2  0  0  0  0
 22 23  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 25 27  1  0  0  0  0
 25 49  1  0  0  0  0
 26 28  2  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
 28 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
 30 54  1  0  0  0  0
 30 57  1  0  0  0  0
 30 58  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1676996

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
766

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAEAAAAAAAAAAAAAAAAAQAAAAA8YIAAAAAAAAABQAAAHgIQAAAADQrBmAQywIPAAACIAiVSUACCAAAlAgAIiAGIZMhIYDLAlbHUIQhgliDIyccciMCOiAAAQAAAAAAQAACAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-chloro-1-(4-isopropylphenyl)-4-[3-(piperidine-1-carbonyl)anilino]pyrrole-2,5-dione

> <PUBCHEM_IUPAC_CAS_NAME>
3-chloro-4-[3-[oxo(1-piperidinyl)methyl]anilino]-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione

> <PUBCHEM_IUPAC_NAME>
3-chloro-4-[3-(piperidine-1-carbonyl)anilino]-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-chloranyl-4-[(3-piperidin-1-ylcarbonylphenyl)amino]-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-chloro-1-p-cumenyl-4-[3-(piperidine-1-carbonyl)anilino]-3-pyrroline-2,5-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H26ClN3O3/c1-16(2)17-9-11-20(12-10-17)29-24(31)21(26)22(25(29)32)27-19-8-6-7-18(15-19)23(30)28-13-4-3-5-14-28/h6-12,15-16,27H,3-5,13-14H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
GDCXPKQGIBJDDD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
451.166269

> <PUBCHEM_MOLECULAR_FORMULA>
C25H26ClN3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
451.94524

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1=CC=C(C=C1)N2C(=O)C(=C(C2=O)Cl)NC3=CC=CC(=C3)C(=O)N4CCCCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1=CC=C(C=C1)N2C(=O)C(=C(C2=O)Cl)NC3=CC=CC(=C3)C(=O)N4CCCCC4

> <PUBCHEM_CACTVS_TPSA>
69.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
451.166269

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  15  8
14  16  8
15  18  8
16  22  8
18  23  8
19  25  8
19  26  8
20  27  8
20  28  8
22  23  8
25  27  8
26  28  8

$$$$