9720867
  -OEChem-04192404022D

 47 50  0     0  0  0  0  0  0999 V2000
    8.9030   -3.6966    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2531    4.2347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211   -3.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318    2.3336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    1.3831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9639    3.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103    2.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2746    4.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9209    3.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    0.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -2.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -3.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -4.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6353   -2.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566   -4.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6138   -2.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244   -3.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4170    3.3699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5814    2.5900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6308    1.9202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2241    2.4525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2540    4.6481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6608    4.1158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4678    3.1983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3035    3.9783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5956    0.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.7364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8819   -1.1164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.4965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.3065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.9264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8640   -4.4899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4427   -1.7443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4492   -4.8240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0279   -2.0784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 19  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 15  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 20  2  0  0  0  0
 16 37  1  0  0  0  0
 17 21  2  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 44  1  0  0  0  0
 24 26  2  0  0  0  0
 24 45  1  0  0  0  0
 25 27  2  0  0  0  0
 25 46  1  0  0  0  0
 26 27  1  0  0  0  0
 26 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9720867

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
544

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQAAAAAAAAAAAAAAAAAAAWAAAAA8WIAAAAAAAFgB8AAAHwAIAAAADAzhng4+wLMMHACoA7R3RACSgCA3AiAY2CG4ZNgKIPLAlbGHIQhgiADYyYcYicCegAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4-fluorophenyl)-[2-methyl-1-[(<I>E</I>)-morpholin-4-yliminomethyl]indolizin-3-yl]methanone

> <PUBCHEM_IUPAC_NAME>
(4-fluorophenyl)-[2-methyl-1-[(E)-morpholin-4-yliminomethyl]indolizin-3-yl]methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4-fluorophenyl)-[2-methyl-1-[(E)-morpholin-4-yliminomethyl]indolizin-3-yl]methanone

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H20FN3O2/c1-15-18(14-23-24-10-12-27-13-11-24)19-4-2-3-9-25(19)20(15)21(26)16-5-7-17(22)8-6-16/h2-9,14H,10-13H2,1H3/b23-14+

> <PUBCHEM_IUPAC_INCHIKEY>
KDSBZSKQRJZTIK-OEAKJJBVSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
365.15395505

> <PUBCHEM_MOLECULAR_FORMULA>
C21H20FN3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
365.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(N2C=CC=CC2=C1C=NN3CCOCC3)C(=O)C4=CC=C(C=C4)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(N2C=CC=CC2=C1/C=N/N3CCOCC3)C(=O)C4=CC=C(C=C4)F

> <PUBCHEM_CACTVS_TPSA>
46.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
365.15395505

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
16  20  8
17  21  8
20  21  8
22  23  8
22  24  8
23  25  8
24  26  8
25  27  8
26  27  8
4  10  8
4  17  8
4  8  8
7  8  8
7  9  8
8  16  8
9  10  8

$$$$