1643300
  -OEChem-05231316362D

 73 76  0     0  0  0  0  0  0999 V2000
    8.0902    2.7436    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5700    2.7436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4179    4.8126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.5352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    4.0036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2423    4.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6491    5.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2478    4.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6600    5.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0613    6.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    6.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5211    3.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    4.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1391    3.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4489   -5.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -6.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7909   -6.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0917   -4.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -6.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8590    4.8775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6906    4.4363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4187    4.1121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1631    5.3795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0798    6.1722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1460    5.8638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2294    5.0712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6186    6.8070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8904    7.1312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1100    7.0492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4652    6.5807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.1548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.5474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    0.8571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0504   -5.6838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.1552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -6.3452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -6.3452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -3.2252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5666   -4.8413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4902   -3.9679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6168   -4.0443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2083   -6.3606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0030   -6.7312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3735   -5.9365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -4.4983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.3452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -3.5352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -5.5722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -3.5352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -7.1552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.2252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.2252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.8452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.8452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 14  2  0  0  0  0
  3 15  2  0  0  0  0
  4 35  2  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 18  1  0  0  0  0
  6 49  1  0  0  0  0
  7 21  1  0  0  0  0
  7 35  1  0  0  0  0
  7 56  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 38  1  0  0  0  0
  9 12  1  0  0  0  0
  9 41  1  0  0  0  0
  9 42  1  0  0  0  0
 10 11  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 13  1  0  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
 12 13  1  0  0  0  0
 12 45  1  0  0  0  0
 12 46  1  0  0  0  0
 13 47  1  0  0  0  0
 13 48  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 18 24  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 25  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 26  2  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
 22 52  1  0  0  0  0
 23 29  1  0  0  0  0
 23 30  1  0  0  0  0
 23 53  1  0  0  0  0
 24 32  2  0  0  0  0
 24 33  1  0  0  0  0
 25 31  2  0  0  0  0
 25 54  1  0  0  0  0
 26 31  1  0  0  0  0
 26 55  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
 29 63  1  0  0  0  0
 29 64  1  0  0  0  0
 29 67  1  0  0  0  0
 30 65  1  0  0  0  0
 30 66  1  0  0  0  0
 30 68  1  0  0  0  0
 31 69  1  0  0  0  0
 32 36  1  0  0  0  0
 32 70  1  0  0  0  0
 33 37  2  0  0  0  0
 33 71  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 34 37  1  0  0  0  0
 36 72  1  0  0  0  0
 37 73  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1643300

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
855

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7MAAEAAAAAAAAAAAAAAAAAQAAAAAwYMAAAAAAAAABQAAAHgIQAAAADSrBmAQywIPAAACIAiVSUACCAAAlAAAIiIGIRMhIYDLAlbHUIQhghiDIyccYiMCOwAACAAACAACAAAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[[(4-chloro-1-cyclohexyl-2,5-dioxo-pyrrol-3-yl)amino]methyl]-N-(2,6-diisopropylphenyl)benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[(4-chloro-1-cyclohexyl-2,5-dioxo-3-pyrrolyl)amino]methyl]-N-[2,6-di(propan-2-yl)phenyl]benzamide

> <PUBCHEM_IUPAC_NAME>
4-[[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]methyl]-N-[2,6-di(propan-2-yl)phenyl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[[[4-chloranyl-1-cyclohexyl-2,5-bis(oxidanylidene)pyrrol-3-yl]amino]methyl]-N-[2,6-di(propan-2-yl)phenyl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[[(4-chloro-1-cyclohexyl-2,5-diketo-3-pyrrolin-3-yl)amino]methyl]-N-(2,6-diisopropylphenyl)benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H36ClN3O3/c1-18(2)23-11-8-12-24(19(3)4)26(23)33-28(35)21-15-13-20(14-16-21)17-32-27-25(31)29(36)34(30(27)37)22-9-6-5-7-10-22/h8,11-16,18-19,22,32H,5-7,9-10,17H2,1-4H3,(H,33,35)

> <PUBCHEM_IUPAC_INCHIKEY>
ZNKPZRUDWLNVIC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.9

> <PUBCHEM_EXACT_MASS>
521.24452

> <PUBCHEM_MOLECULAR_FORMULA>
C30H36ClN3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
522.07814

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1=C(C(=CC=C1)C(C)C)NC(=O)C2=CC=C(C=C2)CNC3=C(C(=O)N(C3=O)C4CCCCC4)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1=C(C(=CC=C1)C(C)C)NC(=O)C2=CC=C(C=C2)CNC3=C(C(=O)N(C3=O)C4CCCCC4)Cl

> <PUBCHEM_CACTVS_TPSA>
78.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
521.24452

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <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>
6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
19  21  8
19  25  8
20  21  8
20  26  8
24  32  8
24  33  8
25  31  8
26  31  8
32  36  8
33  37  8
34  36  8
34  37  8

$$$$