44051706
  -OEChem-04252400492D

 59 63  0     0  0  0  0  0  0999 V2000
    7.9314    0.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211   -0.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8009   -3.1226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9519   -0.9128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7804   -1.7231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.3178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -0.7894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0582   -1.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599   -0.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9724   -2.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6742   -0.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    2.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    2.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0377   -0.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2297   -1.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    0.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    0.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6947   -2.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2314   -2.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6917   -1.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -2.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5027   -1.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3964   -0.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4169   -1.9442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2044    0.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2249   -1.3550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1187   -0.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4396   -1.8649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9092   -2.5090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1057    0.1910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3132    0.1063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6266   -2.8269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4192   -2.7422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2927   -0.7709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8231   -0.1269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7227    1.7078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7227    2.5373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2156    3.2365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272    3.4942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5812    0.2484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9880    0.7808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.7426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7336   -2.4604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0717   -1.6005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0903   -2.9974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.3126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.9326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8296   -0.2935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4828   -2.5607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1386    0.6610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7918   -1.6062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6196    0.0046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 19  2  0  0  0  0
  3 20  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 20  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  6 19  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 11  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 13  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 15  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  2  0  0  0  0
 15 22  2  0  0  0  0
 16 17  1  0  0  0  0
 17 23  2  0  0  0  0
 18 19  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 20 26  1  0  0  0  0
 21 27  1  0  0  0  0
 21 48  1  0  0  0  0
 22 28  1  0  0  0  0
 22 49  1  0  0  0  0
 23 25  1  0  0  0  0
 23 50  1  0  0  0  0
 24 25  2  0  0  0  0
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 29  2  0  0  0  0
 26 30  1  0  0  0  0
 27 28  2  0  0  0  0
 27 53  1  0  0  0  0
 28 54  1  0  0  0  0
 29 31  1  0  0  0  0
 29 55  1  0  0  0  0
 30 32  2  0  0  0  0
 30 56  1  0  0  0  0
 31 33  2  0  0  0  0
 31 57  1  0  0  0  0
 32 33  1  0  0  0  0
 32 58  1  0  0  0  0
 33 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44051706

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
729

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWLAAAA8YIAAAAAAAFgB0AAAHgAAAAAADAjBngQ8wJMMEACoAzV3VACCgCA3AiAI2CG4ZNgIYPLAlbGUIQhghgDIyYcYiYCOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2-(4-benzoylpiperazine-1-carbonyl)pyrrol-1-yl]-1-indolin-1-yl-ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2-[(4-benzoyl-1-piperazinyl)-oxomethyl]-1-pyrrolyl]-1-(2,3-dihydroindol-1-yl)ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[2-(4-benzoylpiperazine-1-carbonyl)pyrrol-1-yl]-1-(2,3-dihydroindol-1-yl)ethanone

> <PUBCHEM_IUPAC_NAME>
2-[2-(4-benzoylpiperazine-1-carbonyl)pyrrol-1-yl]-1-(2,3-dihydroindol-1-yl)ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(2,3-dihydroindol-1-yl)-2-[2-[4-(phenylcarbonyl)piperazin-1-yl]carbonylpyrrol-1-yl]ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2-(4-benzoylpiperazine-1-carbonyl)pyrrol-1-yl]-1-indolin-1-yl-ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H26N4O3/c31-24(30-14-12-20-7-4-5-10-22(20)30)19-29-13-6-11-23(29)26(33)28-17-15-27(16-18-28)25(32)21-8-2-1-3-9-21/h1-11,13H,12,14-19H2

> <PUBCHEM_IUPAC_INCHIKEY>
ZVXVTLBZWMPSTN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
442.20049070

> <PUBCHEM_MOLECULAR_FORMULA>
C26H26N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
442.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(C2=CC=CC=C21)C(=O)CN3C=CC=C3C(=O)N4CCN(CC4)C(=O)C5=CC=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(C2=CC=CC=C21)C(=O)CN3C=CC=C3C(=O)N4CCN(CC4)C(=O)C5=CC=CC=C5

> <PUBCHEM_CACTVS_TPSA>
65.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
442.20049070

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
14  15  8
14  21  8
15  22  8
17  23  8
21  27  8
22  28  8
23  25  8
24  25  8
26  29  8
26  30  8
27  28  8
29  31  8
30  32  8
31  33  8
32  33  8
7  17  8
7  24  8

$$$$