1674397
  -OEChem-05181312202D

 58 61  0     0  0  0  0  0  0999 V2000
    4.7637    0.0111    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.3493    1.6262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5238   -3.0374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3080   -1.6057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4833    3.1262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8025   -2.5762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7512   -0.8738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9833    5.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9833    5.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3598    4.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6068    4.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5823    3.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3842    3.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4833    2.1262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6172    1.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6172    0.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7512    2.1262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7512    0.1262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958   -3.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8852   -1.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -3.5943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8852    1.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8852    0.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7807   -2.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3025   -1.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9716   -0.9670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945   -4.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836   -4.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8135   -2.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -5.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768   -5.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5419    5.5859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8453    5.9213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1212    5.9213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4247    5.5859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1654    4.2660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9933    5.0198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9732    5.0198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8012    4.2660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5222    2.9556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0042    3.5601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9623    3.5601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4443    2.9556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1542    0.3162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7512    2.7462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2882   -1.1838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3483    1.9362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3483    0.3162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6002   -4.2340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3151   -2.4208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4490   -2.2837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3119   -3.1497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3301   -5.8832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9413   -5.7139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352   -3.9958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -4.6772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648   -5.2290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 14  2  0  0  0  0
  3 24  2  0  0  0  0
  4 25  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 19  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  1  0  0  0  0
  7 47  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  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 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 45  1  0  0  0  0
 17 22  2  0  0  0  0
 17 46  1  0  0  0  0
 18 23  2  0  0  0  0
 19 21  1  0  0  0  0
 19 28  2  0  0  0  0
 20 24  1  0  0  0  0
 20 26  2  0  0  0  0
 21 27  2  0  0  0  0
 21 29  1  0  0  0  0
 22 23  1  0  0  0  0
 22 48  1  0  0  0  0
 23 49  1  0  0  0  0
 25 26  1  0  0  0  0
 27 30  1  0  0  0  0
 27 32  1  0  0  0  0
 28 31  1  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 30 31  2  0  0  0  0
 30 54  1  0  0  0  0
 31 55  1  0  0  0  0
 32 56  1  0  0  0  0
 32 57  1  0  0  0  0
 32 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1674397

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
774

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAEAAAAAAAAAAAAAAAAAQAAAAAwYAAABYAAAAABQAAAHgIQAAAADArBmAQywIPAAACIAiVSUACCAAAlAgAIiAGIZMhIYDLAlbHUIQhgliDIyccciICOgAAAQAASAAAAAACAACQAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME>
3-[3-(azepane-1-carbonyl)anilino]-4-chloro-1-(2,3-dimethylphenyl)pyrrole-2,5-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[[3-(azepan-1-ylcarbonyl)phenyl]amino]-4-chloranyl-1-(2,3-dimethylphenyl)pyrrole-2,5-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[3-(azepane-1-carbonyl)anilino]-4-chloro-1-(2,3-dimethylphenyl)-3-pyrroline-2,5-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H26ClN3O3/c1-16-9-7-12-20(17(16)2)29-24(31)21(26)22(25(29)32)27-19-11-8-10-18(15-19)23(30)28-13-5-3-4-6-14-28/h7-12,15,27H,3-6,13-14H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
ANPXTOBDEMXLNF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
451.166269

> <PUBCHEM_MOLECULAR_FORMULA>
C25H26ClN3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
451.94524

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=CC=C1)N2C(=O)C(=C(C2=O)Cl)NC3=CC=CC(=C3)C(=O)N4CCCCCC4)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=CC=C1)N2C(=O)C(=C(C2=O)Cl)NC3=CC=CC(=C3)C(=O)N4CCCCCC4)C

> <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>
15  16  8
15  17  8
16  18  8
17  22  8
18  23  8
19  21  8
19  28  8
21  27  8
22  23  8
27  30  8
28  31  8
30  31  8

$$$$