909822
  -OEChem-09272320502D

 44 46  0     0  0  0  0  0  0999 V2000
    4.5981   -0.6682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.6682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.6682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.8318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9757   -0.2614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1667   -1.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1448   -1.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448   -1.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4236   -2.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6394   -0.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    0.7242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    1.4144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.1431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.1431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.8068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.8068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.0605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -0.7508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    1.4144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.7242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.1418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501    2.3318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.9518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101    2.3318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3970   -2.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087   -1.8711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9628   -2.7467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8384   -2.7926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7042   -1.5167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2560   -0.8352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5746   -0.2834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  1 33  1  0  0  0  0
  2 12  2  0  0  0  0
  2 14  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 16  1  0  0  0  0
  4 14  2  0  0  0  0
  4 15  1  0  0  0  0
  5 19  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  2  0  0  0  0
 13 34  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
909822

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
331

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gAAAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAAB4AAAHAAYAAAACCjBFgQzsJbIEACiASZiZACQhCkhAqAVGKA4ZBiAKAJAydAEhAhoGALISCMQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-cyclohexyl-2-(3,5-dimethylpyrazol-1-yl)-6-methyl-pyrimidin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-cyclohexyl-2-(3,5-dimethyl-1-pyrazolyl)-6-methyl-4-pyrimidinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-cyclohexyl-2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-amine

> <PUBCHEM_IUPAC_NAME>
N-cyclohexyl-2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-cyclohexyl-2-(3,5-dimethylpyrazol-1-yl)-6-methyl-pyrimidin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
cyclohexyl-[2-(3,5-dimethylpyrazol-1-yl)-6-methyl-pyrimidin-4-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H23N5/c1-11-10-15(18-14-7-5-4-6-8-14)19-16(17-11)21-13(3)9-12(2)20-21/h9-10,14H,4-8H2,1-3H3,(H,17,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
USEMRPYUFJNFQN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
285.19534575

> <PUBCHEM_MOLECULAR_FORMULA>
C16H23N5

> <PUBCHEM_MOLECULAR_WEIGHT>
285.39

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=NC(=N1)N2C(=CC(=N2)C)C)NC3CCCCC3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=NC(=N1)N2C(=CC(=N2)C)C)NC3CCCCC3

> <PUBCHEM_CACTVS_TPSA>
55.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
285.19534575

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  13  8
13  15  8
16  18  8
18  19  8
2  12  8
2  14  8
3  16  8
3  5  8
4  14  8
4  15  8
5  19  8

$$$$