70102847
  -OEChem-04262416222D

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    4.2690    0.3216    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6562   -3.7071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0593   -2.9185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.3216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    3.3216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7494   -0.7130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7610    2.3562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    0.8008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7610    0.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6096   -1.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4582   -2.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5981   -2.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3300   -2.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    1.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4814   -0.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3416   -1.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6437   -3.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796    3.2139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810    3.9042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    1.3466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    1.3466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    4.2965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    4.2965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264    2.4292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249    1.7390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.6316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.9416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.2984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2090   -1.0168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0576   -2.5267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4886   -0.1131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2028    2.1545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8820   -0.9393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5079   -4.4265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2310   -4.0201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 21  1  0  0  0  0
  2 27  1  0  0  0  0
  3 23  1  0  0  0  0
  3 27  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 36  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 39  1  0  0  0  0
  7 17  1  0  0  0  0
  7 24  2  0  0  0  0
  8 19  2  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
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 16 19  1  0  0  0  0
 18 38  1  0  0  0  0
 20 22  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 40  1  0  0  0  0
 23 26  1  0  0  0  0
 24 42  1  0  0  0  0
 25 26  2  0  0  0  0
 25 41  1  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70102847

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
509

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sQAAAAAAAAAAAAAAAAAAASAAAAA8eIEAAAAAAEix9AAAHwAQAAAADAzBng81/vfIFACgAyZjZACCiCkxIqAJ2KA+7JidbuLE+du0NCpu0BvO6Cew0AMOCEAAAgQCQAAQgAAECASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(1,3-benzodioxol-5-yl)-6-fluoro-7-piperazin-1-yl-quinazolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-(1,3-benzodioxol-5-yl)-6-fluoro-7-(1-piperazinyl)-4-quinazolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(1,3-benzodioxol-5-yl)-6-fluoro-7-piperazin-1-ylquinazolin-4-amine

> <PUBCHEM_IUPAC_NAME>
N-(1,3-benzodioxol-5-yl)-6-fluoro-7-piperazin-1-ylquinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(1,3-benzodioxol-5-yl)-6-fluoranyl-7-piperazin-1-yl-quinazolin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,3-benzodioxol-5-yl-(6-fluoro-7-piperazino-quinazolin-4-yl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H18FN5O2/c20-14-8-13-15(9-16(14)25-5-3-21-4-6-25)22-10-23-19(13)24-12-1-2-17-18(7-12)27-11-26-17/h1-2,7-10,21H,3-6,11H2,(H,22,23,24)

> <PUBCHEM_IUPAC_INCHIKEY>
VBAPMMIRRVQUMN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
367.14445300

> <PUBCHEM_MOLECULAR_FORMULA>
C19H18FN5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
367.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCN1)C2=C(C=C3C(=C2)N=CN=C3NC4=CC5=C(C=C4)OCO5)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCN1)C2=C(C=C3C(=C2)N=CN=C3NC4=CC5=C(C=C4)OCO5)F

> <PUBCHEM_CACTVS_TPSA>
71.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
367.14445300

> <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>
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>
13  14  8
13  15  8
14  17  8
15  18  8
16  17  8
16  18  8
16  19  8
20  22  8
20  25  8
21  22  8
21  23  8
23  26  8
25  26  8
7  17  8
7  24  8
8  19  8
8  24  8

$$$$