24939268
  -OEChem-05062420172D

 59 62  0     0  0  0  0  0  0999 V2000
    2.8660   -2.7795    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2205    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3059    0.3138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.7205    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.9282    0.7205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -1.9135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -3.6455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.7795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4968    1.7150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.2795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9750    1.0569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.2205    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.2795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4750    1.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8817    2.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8762    2.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2939    3.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -0.0895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7383   -1.3621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1369   -0.6718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588    1.1955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617    1.1955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617   -1.7544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588   -1.7544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5822    0.8031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1836    0.1129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1339    3.4029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.3995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9410    2.3244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4928    3.0058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8114    3.5576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7955    4.0099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9295    4.1471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7923    3.2811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.1595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.5895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.9695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.3995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.7426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.5895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.8164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1 32  1  0  0  0  0
  1 35  1  0  0  0  0
  2 30  1  0  0  0  0
  3 11  1  0  0  0  0
  3 20  1  0  0  0  0
  4 12  1  0  0  0  0
  5 12  2  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 20  2  0  0  0  0
  9 23  1  0  0  0  0
 10 21  2  0  0  0  0
 10 26  1  0  0  0  0
 11 23  2  0  0  0  0
 12 22  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  2  0  0  0  0
 14 25  1  0  0  0  0
 14 29  1  0  0  0  0
 14 53  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 20  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 19  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 21 22  1  0  0  0  0
 22 25  2  0  0  0  0
 23 24  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 33  1  0  0  0  0
 31 34  2  0  0  0  0
 31 54  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 33 55  1  0  0  0  0
 34 56  1  0  0  0  0
 35 57  1  0  0  0  0
 35 58  1  0  0  0  0
 35 59  1  0  0  0  0
M  CHG  2   4  -1  12   1
M  END
> <PUBCHEM_COMPOUND_CID>
24939268

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
833

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uQBAAAAAAAAAAAAAAAAAAWAAAAA8WIAAAAAAAAAB8AAAHwQUAAAADQjB0wy38ZfYUAqpACdzd3DCgCkxGrAp2Dk4dJqIaHLg2dGUJAhslYLIyCc0AAAKAAQAAAAAAAAACAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2-fluoro-4-methylsulfonyl-phenyl)-6-[4-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-piperidyl]-5-nitro-pyrimidin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-(2-fluoro-4-methylsulfonylphenyl)-5-nitro-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1-piperidinyl]-4-pyrimidinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(2-fluoro-4-methylsulfonylphenyl)-5-nitro-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-amine

> <PUBCHEM_IUPAC_NAME>
N-(2-fluoro-4-methylsulfonylphenyl)-5-nitro-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(2-fluoranyl-4-methylsulfonyl-phenyl)-5-nitro-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2-fluoro-4-mesyl-phenyl)-[6-[4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidino]-5-nitro-pyrimidin-4-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H24FN7O5S/c1-12(2)18-26-21(34-27-18)13-6-8-28(9-7-13)20-17(29(30)31)19(23-11-24-20)25-16-5-4-14(10-15(16)22)35(3,32)33/h4-5,10-13H,6-9H2,1-3H3,(H,23,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
DGBKNTVAKIFYNU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
505.15436623

> <PUBCHEM_MOLECULAR_FORMULA>
C21H24FN7O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
505.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1=NOC(=N1)C2CCN(CC2)C3=NC=NC(=C3[N+](=O)[O-])NC4=C(C=C(C=C4)S(=O)(=O)C)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1=NOC(=N1)C2CCN(CC2)C3=NC=NC(=C3[N+](=O)[O-])NC4=C(C=C(C=C4)S(=O)(=O)C)F

> <PUBCHEM_CACTVS_TPSA>
168

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
505.15436623

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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  21  8
10  26  8
11  23  8
13  25  8
13  26  8
21  22  8
22  25  8
29  30  8
29  31  8
3  11  8
3  20  8
30  33  8
31  34  8
32  33  8
32  34  8
9  20  8
9  23  8

$$$$