69182763
  -OEChem-04192417302D

 50 53  0     1  0  0  0  0  0999 V2000
    4.5981   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  6  0  0  0
  1 38  1  0  0  0  0
  7  2  1  1  0  0  0
  2 11  1  0  0  0  0
  2 32  1  0  0  0  0
  3 11  2  0  0  0  0
  3 18  1  0  0  0  0
  4 15  1  0  0  0  0
  4 18  2  0  0  0  0
  5 21  1  0  0  0  0
  5 28  2  0  0  0  0
  6 23  1  0  0  0  0
  6 27  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 31  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 36  1  0  0  0  0
 13 17  2  0  0  0  0
 13 37  1  0  0  0  0
 14 15  2  0  0  0  0
 14 39  1  0  0  0  0
 15 20  1  0  0  0  0
 16 19  2  0  0  0  0
 16 40  1  0  0  0  0
 17 19  1  0  0  0  0
 17 41  1  0  0  0  0
 18 21  1  0  0  0  0
 19 42  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  2  0  0  0  0
 22 25  2  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 26  1  0  0  0  0
 24 45  1  0  0  0  0
 25 27  1  0  0  0  0
 25 46  1  0  0  0  0
 26 29  2  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 29  1  0  0  0  0
 28 49  1  0  0  0  0
 29 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69182763

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
486

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAAAAAAA8WLEAAAAAAAAB/AAAHgAQCAAADDzhnwY/sJbIEgCgAzZnZACCgCkxAqAJ2KA4bJiKfuLA2dGUdAhs0APY2CeQwKAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,2R)-1-phenyl-2-[[2-(2-pyridyl)-6-(3-pyridyl)pyrimidin-4-yl]amino]propan-1-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,2R)-1-phenyl-2-[[2-(2-pyridinyl)-6-(3-pyridinyl)-4-pyrimidinyl]amino]-1-propanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>,2<I>R</I>)-1-phenyl-2-[(2-pyridin-2-yl-6-pyridin-3-ylpyrimidin-4-yl)amino]propan-1-ol

> <PUBCHEM_IUPAC_NAME>
(1R,2R)-1-phenyl-2-[(2-pyridin-2-yl-6-pyridin-3-ylpyrimidin-4-yl)amino]propan-1-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,2R)-1-phenyl-2-[(2-pyridin-2-yl-6-pyridin-3-yl-pyrimidin-4-yl)amino]propan-1-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,2R)-1-phenyl-2-[[2-(2-pyridyl)-6-(3-pyridyl)pyrimidin-4-yl]amino]propan-1-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H21N5O/c1-16(22(29)17-8-3-2-4-9-17)26-21-14-20(18-10-7-12-24-15-18)27-23(28-21)19-11-5-6-13-25-19/h2-16,22,29H,1H3,(H,26,27,28)/t16-,22+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JYRDEEFKIFGLNU-ZHRRBRCNSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
383.17461031

> <PUBCHEM_MOLECULAR_FORMULA>
C23H21N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
383.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(C1=CC=CC=C1)O)NC2=NC(=NC(=C2)C3=CN=CC=C3)C4=CC=CC=N4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]([C@@H](C1=CC=CC=C1)O)NC2=NC(=NC(=C2)C3=CN=CC=C3)C4=CC=CC=N4

> <PUBCHEM_CACTVS_TPSA>
83.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
383.17461031

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
8  1  6
11  14  8
12  16  8
13  17  8
14  15  8
16  19  8
17  19  8
7  2  5
20  22  8
20  23  8
21  24  8
22  25  8
24  26  8
25  27  8
26  29  8
28  29  8
3  11  8
3  18  8
4  15  8
4  18  8
5  21  8
5  28  8
6  23  8
6  27  8
9  12  8
9  13  8

$$$$