205958
  -OEChem-04192413582D

 49 50  0     1  0  0  0  0  0999 V2000
    2.8660   -0.6739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.3261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    4.8649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    4.8649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1739    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5211    3.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1391    3.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5700    3.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0902    3.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2423    5.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.2435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.9337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.4087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    1.7184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.2565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.5663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.6361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.0161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -2.7565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -2.0663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3785    4.1945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9804    3.4132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7616    3.0152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8986    3.0152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6799    3.4132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2818    4.1945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7439    6.0384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8779    6.1755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7408    5.3095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.8639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.8639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.4839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.4839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.2939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 44  1  0  0  0  0
  2 14  1  0  0  0  0
  2 18  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 31  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 32  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 17  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 30  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 45  1  0  0  0  0
 20 22  2  0  0  0  0
 20 46  1  0  0  0  0
 21 23  2  0  0  0  0
 21 47  1  0  0  0  0
 22 23  1  0  0  0  0
 22 48  1  0  0  0  0
 23 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
205958

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
326

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgAYCAAACBzhlgYyxpLIBgCiASRiRACSDAAhsAAY2KA+XJgPdiLE8dqWvCjm2BHb6AeAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-phenoxy-3-[2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethylamino]propan-2-ol

> <PUBCHEM_IUPAC_CAS_NAME>
1-phenoxy-3-[2-[(1,3,5-trimethyl-4-pyrazolyl)amino]ethylamino]-2-propanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-phenoxy-3-[2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethylamino]propan-2-ol

> <PUBCHEM_IUPAC_NAME>
1-phenoxy-3-[2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethylamino]propan-2-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-phenoxy-3-[2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethylamino]propan-2-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-phenoxy-3-[2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethylamino]propan-2-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H26N4O2/c1-13-17(14(2)21(3)20-13)19-10-9-18-11-15(22)12-23-16-7-5-4-6-8-16/h4-8,15,18-19,22H,9-12H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
CRKZWPJRHFAGCJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
318.20557608

> <PUBCHEM_MOLECULAR_FORMULA>
C17H26N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
318.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=NN1C)C)NCCNCC(COC2=CC=CC=C2)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=NN1C)C)NCCNCC(COC2=CC=CC=C2)O

> <PUBCHEM_CACTVS_TPSA>
71.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
318.20557608

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
11  1  3
10  12  8
10  13  8
18  19  8
18  20  8
19  21  8
20  22  8
21  23  8
22  23  8
5  12  8
5  6  8
6  13  8

$$$$