5329102
  -OEChem-06282409022D

 56 58  0     0  0  0  0  0  0999 V2000
    2.0000   -1.4372    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5992    2.0245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -2.4372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2029    2.1376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5754   -1.1461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8843    0.8633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -3.2419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5325    1.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2361    0.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2418    0.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335   -0.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5547    1.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4423   -0.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1807    1.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8956    3.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9065    1.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -1.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550   -0.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7433    1.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3552   -1.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -2.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8511    2.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5660    3.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2993    0.8212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0577    1.0662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7880    2.1797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0295    1.9347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5096   -1.7626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9475    1.3536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7059    1.5986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5147    3.5785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3476    2.7991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4409   -0.2204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0749    0.2733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2808    1.6131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4342    1.8415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2058    0.9950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1020   -1.6219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9211   -1.3091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6083   -0.4900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3112    2.2544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2668    3.1301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3911    3.0857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0260    3.4156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9816    4.2912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1060    4.2469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369   -3.8312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.2472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 16  2  0  0  0  0
  3 23  2  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 34  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  6 40  1  0  0  0  0
  7 21  1  0  0  0  0
  7 23  1  0  0  0  0
  7 53  1  0  0  0  0
  8 12  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 20  1  0  0  0  0
 11 18  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 22  1  0  0  0  0
 14 24  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 25  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 23  1  0  0  0  0
 18 39  1  0  0  0  0
 19 21  2  0  0  0  0
 19 26  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 27  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 28  2  0  0  0  0
 26 54  1  0  0  0  0
 27 29  2  0  0  0  0
 27 55  1  0  0  0  0
 28 29  1  0  0  0  0
 29 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5329102

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
636

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sQAAAAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAAAFgBwAAAHwAQAAAADAjBngwywJPJkACoAyVyVACCgCAlAiAImaE4ZNgIYHrA1ZGUIYhglgDIyccciICOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-indolin-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(diethylamino)ethyl]-5-[(<I>Z</I>)-(5-fluoro-2-oxo-1<I>H</I>-indol-3-ylidene)methyl]-2,4-dimethyl-1<I>H</I>-pyrrole-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoranyl-2-oxidanylidene-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-keto-indolin-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-

> <PUBCHEM_IUPAC_INCHIKEY>
WINHZLLDWRZWRT-ATVHPVEESA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
398.21180428

> <PUBCHEM_MOLECULAR_FORMULA>
C22H27FN4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
398.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(CC)CCNC(=O)C1=C(NC(=C1C)C=C2C3=C(C=CC(=C3)F)NC2=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(CC)CCNC(=O)C1=C(NC(=C1C)/C=C\2/C3=C(C=CC(=C3)F)NC2=O)C

> <PUBCHEM_CACTVS_TPSA>
77.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
398.21180428

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
10  11  8
19  21  8
19  26  8
21  27  8
26  28  8
27  29  8
28  29  8
5  11  8
5  13  8
9  10  8
9  13  8

$$$$
