5094315
  -OEChem-04262408472D

 35 37  0     0  0  0  0  0  0999 V2000
    3.7601   -5.0010    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    1.3468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    0.5378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723    1.3468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -1.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -2.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    0.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4912    3.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0736    2.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925    4.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -2.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -2.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8980    3.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4803    3.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -3.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -3.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2992    5.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -4.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1588   -0.6048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0557    1.2820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8746    3.0046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4380    1.8633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630   -2.1910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -2.1910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5336    4.4845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0969    3.3433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630   -3.8110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -3.8110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656    4.7488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5514    5.5674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7328    5.2532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2  7  2  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  8 15  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 25  1  0  0  0  0
 13 18  2  0  0  0  0
 13 26  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 14 21  1  0  0  0  0
 15 19  1  0  0  0  0
 15 27  1  0  0  0  0
 16 20  2  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 22  2  0  0  0  0
 19 31  1  0  0  0  0
 20 22  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5094315

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
475

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MAAEAAAAAAAAAAAAAAAAAQAAAAAwYAAAAAAAAAABQAAAHgIYAAAADAqBmCAywIJiAACIAiVSUACCBAAgBwAaqAEAZsgIIDKBl5GEIABglCCIyYcYiICODAAAAAAAAAAYAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(4-chlorophenyl)-1-(4-methylanilino)pyrrole-2,5-dione

> <PUBCHEM_IUPAC_CAS_NAME>
3-(4-chlorophenyl)-1-(4-methylanilino)pyrrole-2,5-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(4-chlorophenyl)-1-(4-methylanilino)pyrrole-2,5-dione

> <PUBCHEM_IUPAC_NAME>
3-(4-chlorophenyl)-1-(4-methylanilino)pyrrole-2,5-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(4-chlorophenyl)-1-[(4-methylphenyl)amino]pyrrole-2,5-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(4-chlorophenyl)-1-(p-toluidino)-3-pyrroline-2,5-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H13ClN2O2/c1-11-2-8-14(9-3-11)19-20-16(21)10-15(17(20)22)12-4-6-13(18)7-5-12/h2-10,19H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
ONPUYTXDZFOYJX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
312.0665554

> <PUBCHEM_MOLECULAR_FORMULA>
C17H13ClN2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
312.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)NN2C(=O)C=C(C2=O)C3=CC=C(C=C3)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)NN2C(=O)C=C(C2=O)C3=CC=C(C=C3)Cl

> <PUBCHEM_CACTVS_TPSA>
49.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
312.0665554

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
11  12  8
11  13  8
12  17  8
13  18  8
14  17  8
14  18  8
15  19  8
16  20  8
19  22  8
20  22  8
8  15  8
8  16  8

$$$$