3837201
  -OEChem-04262421202D

 51 55  0     1  0  0  0  0  0999 V2000
   13.9491   -0.8972    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6564   -1.9733    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2778   -3.8744    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5705   -2.7982    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.2348   -4.2868    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7889    1.4969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4353    2.0350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9921   -0.4847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    3.7521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.2521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0781    0.3402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4783    2.4474    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0619    3.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4783    4.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    4.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    3.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    2.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    2.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7674    1.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0566    0.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7245    0.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3673   -0.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0136   -0.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7030    0.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3458   -1.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3028   -1.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2813   -1.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6350   -2.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9456   -3.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5920   -2.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9241   -3.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0908    2.3512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5228    2.8374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5228    3.6669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0157    4.3661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2272    4.6238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0646    4.7271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2675    4.7271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    4.9068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.5975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    4.0850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    2.4193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6640   -0.1213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5318    1.4676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9532   -1.2780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1170    1.1335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5384   -1.6121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2 32  1  0  0  0  0
  3 33  1  0  0  0  0
  4 34  1  0  0  0  0
  5 35  1  0  0  0  0
  6 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 22  2  0  0  0  0
  8 27  1  0  0  0  0
  8 30  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 15  2  0  0  0  0
 10 18  1  0  0  0  0
 11 22  1  0  0  0  0
 11 24  1  0  0  0  0
 11 47  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 16 17  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 43  1  0  0  0  0
 20 23  1  0  0  0  0
 20 44  1  0  0  0  0
 21 23  2  0  0  0  0
 21 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 28  1  0  0  0  0
 25 48  1  0  0  0  0
 26 29  2  0  0  0  0
 26 49  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 34  1  0  0  0  0
 32 33  2  0  0  0  0
 33 35  1  0  0  0  0
 34 35  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3837201

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
782

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7McAAAAAAAAAAAAAAAAAAAWAAAAAwYMEAAAAAAECBUAAAHwAQAAAADBzhmA4xzoPABACoAiZifASCCAEhIgAJiAA+bIkOJiLE+ZuPOCjm1BHY6AewwAAOAEAAAAACAAAAgAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-3-yl N-[4-(2,3,4,5,6-pentafluorophenoxy)phenyl]carbamate

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-(2,3,4,5,6-pentafluorophenoxy)phenyl]carbamic acid 1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-3-yl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-3-yl <I>N</I>-[4-(2,3,4,5,6-pentafluorophenoxy)phenyl]carbamate

> <PUBCHEM_IUPAC_NAME>
1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-3-yl N-[4-(2,3,4,5,6-pentafluorophenoxy)phenyl]carbamate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-3-yl N-[4-[2,3,4,5,6-pentakis(fluoranyl)phenoxy]phenyl]carbamate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-(2,3,4,5,6-pentafluorophenoxy)phenyl]carbamic acid 1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-3-yl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H16F5N3O3/c25-17-18(26)20(28)22(21(29)19(17)27)34-14-7-5-13(6-8-14)30-24(33)35-16-9-10-32-11-12-3-1-2-4-15(12)31-23(16)32/h1-8,16H,9-11H2,(H,30,33)

> <PUBCHEM_IUPAC_INCHIKEY>
XEPDUUDDAVKNBZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
489.11118219

> <PUBCHEM_MOLECULAR_FORMULA>
C24H16F5N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
489.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN2CC3=CC=CC=C3N=C2C1OC(=O)NC4=CC=C(C=C4)OC5=C(C(=C(C(=C5F)F)F)F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN2CC3=CC=CC=C3N=C2C1OC(=O)NC4=CC=C(C=C4)OC5=C(C(=C(C(=C5F)F)F)F)F

> <PUBCHEM_CACTVS_TPSA>
63.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
489.11118219

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
17  18  8
17  19  8
18  20  8
19  21  8
20  23  8
21  23  8
24  25  8
24  26  8
25  28  8
26  29  8
27  28  8
27  29  8
30  31  8
30  32  8
31  34  8
32  33  8
33  35  8
34  35  8
12  6  3

$$$$