16746083
  -OEChem-05052412012D

 42 44  0     0  0  0  0  0  0999 V2000
    2.0000   -5.8100    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    3.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    3.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    3.7977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    3.1074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766    4.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781    5.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 11  1  0  0  0  0
  2 41  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  3 30  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  2  0  0  0  0
  5 15  1  0  0  0  0
  5 17  1  0  0  0  0
  5 34  1  0  0  0  0
  6 12  2  0  0  0  0
  6 19  1  0  0  0  0
  7 14  1  0  0  0  0
  7 22  2  0  0  0  0
  8 15  2  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 16 33  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 23  1  0  0  0  0
 20 37  1  0  0  0  0
 21 24  2  0  0  0  0
 21 38  1  0  0  0  0
 22 40  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 24 39  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16746083

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
390

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAEAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAAAB8AAAHgIQCAAACArhliY98JbIEgCgATZnZACCgCkxB6AJ2KA4ZpiIeOLB29GUZAhqkALIyCcQAAAAAAAAAAIAAAAAAAAABAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[[4-[6-(3-chloroanilino)pyrimidin-4-yl]pyrimidin-2-yl]amino]propan-1-ol

> <PUBCHEM_IUPAC_CAS_NAME>
3-[[4-[6-(3-chloroanilino)-4-pyrimidinyl]-2-pyrimidinyl]amino]-1-propanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[[4-[6-(3-chloroanilino)pyrimidin-4-yl]pyrimidin-2-yl]amino]propan-1-ol

> <PUBCHEM_IUPAC_NAME>
3-[[4-[6-(3-chloroanilino)pyrimidin-4-yl]pyrimidin-2-yl]amino]propan-1-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[[4-[6-[(3-chlorophenyl)amino]pyrimidin-4-yl]pyrimidin-2-yl]amino]propan-1-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[[4-[6-(3-chloroanilino)pyrimidin-4-yl]pyrimidin-2-yl]amino]propan-1-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H17ClN6O/c18-12-3-1-4-13(9-12)23-16-10-15(21-11-22-16)14-5-7-20-17(24-14)19-6-2-8-25/h1,3-5,7,9-11,25H,2,6,8H2,(H,19,20,24)(H,21,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
GIYJWNPAJFHPEI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
356.1152369

> <PUBCHEM_MOLECULAR_FORMULA>
C17H17ClN6O

> <PUBCHEM_MOLECULAR_WEIGHT>
356.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC(=C1)Cl)NC2=NC=NC(=C2)C3=NC(=NC=C3)NCCCO

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC(=C1)Cl)NC2=NC=NC(=C2)C3=NC(=NC=C3)NCCCO

> <PUBCHEM_CACTVS_TPSA>
95.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
356.1152369

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
13  18  8
14  16  8
15  16  8
17  20  8
17  21  8
18  19  8
20  23  8
21  24  8
23  25  8
24  25  8
4  12  8
4  13  8
6  12  8
6  19  8
7  14  8
7  22  8
8  15  8
8  22  8

$$$$