18545630
  -OEChem-04232414152D

 49 52  0     0  0  0  0  0  0999 V2000
   11.1972    4.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    3.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -2.5850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -2.5850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -5.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -4.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -2.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -3.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -5.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -5.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7341    2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7341    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1191    4.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7206    3.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  1 49  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 36  1  0  0  0  0
  4 12  2  0  0  0  0
  4 16  1  0  0  0  0
  5 17  2  0  0  0  0
  5 20  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 41  1  0  0  0  0
  7 20  2  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 39  1  0  0  0  0
 17 18  1  0  0  0  0
 18 24  2  0  0  0  0
 18 40  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 21 22  2  0  0  0  0
 21 25  1  0  0  0  0
 21 27  1  0  0  0  0
 22 42  1  0  0  0  0
 23 26  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 26  2  0  0  0  0
 25 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
M  END
> <PUBCHEM_COMPOUND_CID>
18545630

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
446

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAAAAAAA8WLEAAAAAAAAB8AAAHgAQCAAADAjhngY98JfIEgCgAzZnZACCgCkxAqAJ2KA4bJiIfuLA2dGUdAhs0API2CewwCAOAAAAQAAAAAAAAACAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[3-[[4-(6-piperazin-1-yl-3-pyridyl)pyrimidin-2-yl]amino]phenyl]methanol

> <PUBCHEM_IUPAC_CAS_NAME>
[3-[[4-[6-(1-piperazinyl)-3-pyridinyl]-2-pyrimidinyl]amino]phenyl]methanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
[3-[[4-(6-piperazin-1-ylpyridin-3-yl)pyrimidin-2-yl]amino]phenyl]methanol

> <PUBCHEM_IUPAC_NAME>
[3-[[4-(6-piperazin-1-ylpyridin-3-yl)pyrimidin-2-yl]amino]phenyl]methanol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[3-[[4-(6-piperazin-1-ylpyridin-3-yl)pyrimidin-2-yl]amino]phenyl]methanol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[3-[[4-(6-piperazino-3-pyridyl)pyrimidin-2-yl]amino]phenyl]methanol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H22N6O/c27-14-15-2-1-3-17(12-15)24-20-22-7-6-18(25-20)16-4-5-19(23-13-16)26-10-8-21-9-11-26/h1-7,12-13,21,27H,8-11,14H2,(H,22,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
VUXXLTKYNIQJNQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
362.18550935

> <PUBCHEM_MOLECULAR_FORMULA>
C20H22N6O

> <PUBCHEM_MOLECULAR_WEIGHT>
362.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCN1)C2=NC=C(C=C2)C3=NC(=NC=C3)NC4=CC=CC(=C4)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCN1)C2=NC=C(C=C2)C3=NC(=NC=C3)NC4=CC=CC(=C4)CO

> <PUBCHEM_CACTVS_TPSA>
86.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
362.18550935

> <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>
12  13  8
13  14  8
14  15  8
15  16  8
17  18  8
18  24  8
19  22  8
19  23  8
21  22  8
21  25  8
23  26  8
25  26  8
4  12  8
4  16  8
5  17  8
5  20  8
7  20  8
7  24  8

$$$$