4451697
  -OEChem-05221306252D

 58 60  0     0  0  0  0  0  0999 V2000
    4.7830    4.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.9920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3818    3.2514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731    1.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6551    1.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    2.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    2.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2242    1.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7040    1.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3763    3.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4321    0.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9673    1.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3831   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9184    1.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263    0.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953    5.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6020    5.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -0.5746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.1157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    0.0906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -0.5996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3285    3.0484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5124    1.8764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1144    1.0952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8956    0.6971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9713   -0.1062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8384    2.5624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.6820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5120   -0.6068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3791    2.0618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.1820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7159    0.4772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.8020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.8020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.4550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.6820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.5289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6813    5.4251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7646    4.6325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -5.9920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.6120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -5.9920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1684    5.7398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8542    6.5584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0356    6.2442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 28  1  0  0  0  0
  2 14  2  0  0  0  0
  3 15  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 18  1  0  0  0  0
  5 41  1  0  0  0  0
  6 10  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 14  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 16 20  1  0  0  0  0
 16 39  1  0  0  0  0
 17 21  2  0  0  0  0
 17 40  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 27  1  0  0  0  0
 20 22  2  0  0  0  0
 20 42  1  0  0  0  0
 21 22  1  0  0  0  0
 21 43  1  0  0  0  0
 22 45  1  0  0  0  0
 23 26  2  0  0  0  0
 23 44  1  0  0  0  0
 24 25  2  0  0  0  0
 24 46  1  0  0  0  0
 25 26  1  0  0  0  0
 25 29  1  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 28 30  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
 30 56  1  0  0  0  0
 30 57  1  0  0  0  0
 30 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4451697

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
575

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgAQAAAADAjhngYyyJPMFACoAyXyXACCgCAlAiAI2CE4bNgIJvrA9ZmGMYhm1AHI6ce8yPCOCAACAAACAAAQAAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 1-[3-(2,4-dimethylanilino)-3-oxo-propyl]-2-methyl-5-phenyl-pyrrole-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
1-[3-(2,4-dimethylanilino)-3-oxopropyl]-2-methyl-5-phenyl-3-pyrrolecarboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME>
ethyl 1-[3-(2,4-dimethylanilino)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 1-[3-[(2,4-dimethylphenyl)amino]-3-oxidanylidene-propyl]-2-methyl-5-phenyl-pyrrole-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[3-(2,4-dimethylanilino)-3-keto-propyl]-2-methyl-5-phenyl-pyrrole-3-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H28N2O3/c1-5-30-25(29)21-16-23(20-9-7-6-8-10-20)27(19(21)4)14-13-24(28)26-22-12-11-17(2)15-18(22)3/h6-12,15-16H,5,13-14H2,1-4H3,(H,26,28)

> <PUBCHEM_IUPAC_INCHIKEY>
AQIGXTWEAXLRMD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
404.209993

> <PUBCHEM_MOLECULAR_FORMULA>
C25H28N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
404.50142

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=C(N(C(=C1)C2=CC=CC=C2)CCC(=O)NC3=C(C=C(C=C3)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=C(N(C(=C1)C2=CC=CC=C2)CCC(=O)NC3=C(C=C(C=C3)C)C)C

> <PUBCHEM_CACTVS_TPSA>
60.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
404.209993

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
12  16  8
12  17  8
16  20  8
17  21  8
18  19  8
18  23  8
19  24  8
20  22  8
21  22  8
23  26  8
24  25  8
25  26  8
4  7  8
4  8  8
7  11  8
8  9  8
9  11  8

$$$$