11485656
  -OEChem-04242400312D

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    5.4641    4.9470    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424   -4.3577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7260   -3.5530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4530   -1.7977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.9470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424   -2.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -2.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.1730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -1.3630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.3630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -4.3630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3350   -4.9470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    0.2570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.2570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.7570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0597   -1.6699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0390   -1.3362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.3270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.2570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    4.7570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.5670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    3.4840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.6370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.4101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 34  1  0  0  0  0
  4 12  2  0  0  0  0
  5 18  1  0  0  0  0
  5 22  1  0  0  0  0
  5 37  1  0  0  0  0
  6 12  1  0  0  0  0
  6 38  1  0  0  0  0
  6 39  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 41  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 29  1  0  0  0  0
 14 17  1  0  0  0  0
 14 30  1  0  0  0  0
 15 19  1  0  0  0  0
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 16 20  2  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 23 24  2  0  0  0  0
 23 26  1  0  0  0  0
 23 28  1  0  0  0  0
 24 40  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
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 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11485656

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
541

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oQAAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHwAYAAAADAiBHggz8PLjAACqAyZicACSBAIhAgAcuSAwZJiIIKLA0dGEpAh4nAJIyCcQgMAOiAAAQAASAAAQAACAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-(2-fluoro-5-methyl-phenyl)urea

> <PUBCHEM_IUPAC_CAS_NAME>
1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[4-(3-amino-1<I>H</I>-indazol-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea

> <PUBCHEM_IUPAC_NAME>
1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[4-(3-azanyl-1H-indazol-4-yl)phenyl]-3-(2-fluoranyl-5-methyl-phenyl)urea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-(2-fluoro-5-methyl-phenyl)urea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H18FN5O/c1-12-5-10-16(22)18(11-12)25-21(28)24-14-8-6-13(7-9-14)15-3-2-4-17-19(15)20(23)27-26-17/h2-11H,1H3,(H3,23,26,27)(H2,24,25,28)

> <PUBCHEM_IUPAC_INCHIKEY>
MPVGZUGXCQEXTM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
375.14953838

> <PUBCHEM_MOLECULAR_FORMULA>
C21H18FN5O

> <PUBCHEM_MOLECULAR_WEIGHT>
375.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(C=C1)F)NC(=O)NC2=CC=C(C=C2)C3=C4C(=CC=C3)NN=C4N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(C=C1)F)NC(=O)NC2=CC=C(C=C2)C3=C4C(=CC=C3)NN=C4N

> <PUBCHEM_CACTVS_TPSA>
95.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
375.14953838

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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  14  8
11  15  8
11  16  8
13  17  8
14  17  8
15  19  8
16  20  8
18  19  8
18  20  8
21  24  8
21  25  8
23  24  8
23  26  8
25  27  8
26  27  8
3  10  8
3  4  8
4  12  8
8  10  8
8  12  8
8  9  8
9  13  8

$$$$