23988618
  -OEChem-05082410042D

 55 59  0     0  0  0  0  0  0999 V2000
    8.9030   -5.3914    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211   -5.3108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6067    3.0779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211   -0.3117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -3.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -4.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -2.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -1.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -4.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -5.7233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6353   -4.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318    0.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566   -5.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6138   -4.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244   -5.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9639    1.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2746    2.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9209    1.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2531    2.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9174    4.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8959    4.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2496    4.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2066    5.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5602    5.7233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5387    5.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.4313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -3.4313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8819   -2.8113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -2.1913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5956   -0.9282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.6213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.0013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8640   -6.1847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4427   -3.4391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4492   -6.5188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0279   -3.7732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3572    1.2552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0243    0.3836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5276    1.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4457    3.1292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100    3.7732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6429    4.6449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8132    5.3130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1461    6.1847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7313    6.5188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 12  2  0  0  0  0
  3 26  1  0  0  0  0
  3 29  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5 14  2  0  0  0  0
  5 20  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 10 35  1  0  0  0  0
 11 16  2  0  0  0  0
 11 36  1  0  0  0  0
 12 17  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 43  1  0  0  0  0
 19 22  2  0  0  0  0
 19 44  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 23  2  0  0  0  0
 21 45  1  0  0  0  0
 22 23  1  0  0  0  0
 22 46  1  0  0  0  0
 24 26  1  0  0  0  0
 24 47  1  0  0  0  0
 25 27  2  0  0  0  0
 25 48  1  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 51  1  0  0  0  0
 31 33  2  0  0  0  0
 31 52  1  0  0  0  0
 32 34  2  0  0  0  0
 32 53  1  0  0  0  0
 33 34  1  0  0  0  0
 33 54  1  0  0  0  0
 34 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23988618

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
700

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQAAAAAAAAAAAAAAAAAAAWAAAAA8YMEAAAAAAFgB9AAAHwAAAAAADAzBngw+xrMMHACoA7R3RACCiCA3IiAI2CG+bNgMJvLEtbuGOSjmwBnI6YeY2cGegAAAAgAAAAAAAAAEAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4-fluorophenyl)-[2-methyl-1-[(3-phenoxyphenyl)iminomethyl]indolizin-3-yl]methanone

> <PUBCHEM_IUPAC_CAS_NAME>
(4-fluorophenyl)-[2-methyl-1-[(3-phenoxyphenyl)iminomethyl]-3-indolizinyl]methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4-fluorophenyl)-[2-methyl-1-[(3-phenoxyphenyl)iminomethyl]indolizin-3-yl]methanone

> <PUBCHEM_IUPAC_NAME>
(4-fluorophenyl)-[2-methyl-1-[(3-phenoxyphenyl)iminomethyl]indolizin-3-yl]methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4-fluorophenyl)-[2-methyl-1-[(3-phenoxyphenyl)iminomethyl]indolizin-3-yl]methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4-fluorophenyl)-[2-methyl-1-[(3-phenoxyphenyl)iminomethyl]indolizin-3-yl]methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H21FN2O2/c1-20-26(19-31-23-8-7-11-25(18-23)34-24-9-3-2-4-10-24)27-12-5-6-17-32(27)28(20)29(33)21-13-15-22(30)16-14-21/h2-19H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
SYYGEZMJBWMJMO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
7.5

> <PUBCHEM_EXACT_MASS>
448.15870608

> <PUBCHEM_MOLECULAR_FORMULA>
C29H21FN2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
448.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(N2C=CC=CC2=C1C=NC3=CC(=CC=C3)OC4=CC=CC=C4)C(=O)C5=CC=C(C=C5)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(N2C=CC=CC2=C1C=NC3=CC(=CC=C3)OC4=CC=CC=C4)C(=O)C5=CC=C(C=C5)F

> <PUBCHEM_CACTVS_TPSA>
43.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
448.15870608

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
10  15  8
11  16  8
15  16  8
17  18  8
17  19  8
18  21  8
19  22  8
20  24  8
20  25  8
21  23  8
22  23  8
24  26  8
25  27  8
26  28  8
27  28  8
29  30  8
29  31  8
30  32  8
31  33  8
32  34  8
33  34  8
4  10  8
4  6  8
4  7  8
6  8  8
7  11  8
7  9  8
8  9  8

$$$$