17757274
  -OEChem-04262422002D

 55 57  0     0  0  0  0  0  0999 V2000
    3.7320    2.6270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.3730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.6270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.6270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.6270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.3730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5109    1.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0109    2.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8418    1.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0327    2.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    3.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    2.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9257    1.5026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0125    2.3278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5773    3.0816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8193    3.4191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5318    0.6833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3433    0.8558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9679    3.2381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4127    2.6215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    4.1639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    3.0901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    3.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760    4.5300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291    4.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291    2.5710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560    1.7240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    1.9510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -1.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728   -1.9807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742   -1.2904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516   -2.7654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501   -3.4556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 20  1  0  0  0  0
  2 27  1  0  0  0  0
  2 55  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 13  1  0  0  0  0
  4 15  2  0  0  0  0
  5 13  2  0  0  0  0
  5 16  1  0  0  0  0
  6 15  1  0  0  0  0
  6 21  1  0  0  0  0
  6 45  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  2  0  0  0  0
  8 16  1  0  0  0  0
  8 24  1  0  0  0  0
  8 46  1  0  0  0  0
  9 10  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  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 25  1  0  0  0  0
 22 47  1  0  0  0  0
 23 26  1  0  0  0  0
 23 48  1  0  0  0  0
 24 27  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 26  2  0  0  0  0
 25 51  1  0  0  0  0
 26 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17757274

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
440

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAABwAAAHgAQCAAADEzhkAYz1ofIFgCgACRCZACCCAkhIoAJiIAPbIiOPiLEuZuHOCjs0BPY6CeQQAAAAAAAAAAAEAAAAAAAAAAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[[4-(2-tert-butoxyanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]ethanol

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[4-[2-[(2-methylpropan-2-yl)oxy]anilino]-6-(1-pyrrolidinyl)-1,3,5-triazin-2-yl]amino]ethanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[[4-[2-[(2-methylpropan-2-yl)oxy]anilino]-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]ethanol

> <PUBCHEM_IUPAC_NAME>
2-[[4-[2-[(2-methylpropan-2-yl)oxy]anilino]-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]ethanol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[4-[[2-[(2-methylpropan-2-yl)oxy]phenyl]amino]-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]ethanol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[4-(2-tert-butoxyanilino)-6-pyrrolidino-s-triazin-2-yl]amino]ethanol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H28N6O2/c1-19(2,3)27-15-9-5-4-8-14(15)21-17-22-16(20-10-13-26)23-18(24-17)25-11-6-7-12-25/h4-5,8-9,26H,6-7,10-13H2,1-3H3,(H2,20,21,22,23,24)

> <PUBCHEM_IUPAC_INCHIKEY>
YLYZGVPSUIZOCY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
372.22737416

> <PUBCHEM_MOLECULAR_FORMULA>
C19H28N6O2

> <PUBCHEM_MOLECULAR_WEIGHT>
372.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)OC1=CC=CC=C1NC2=NC(=NC(=N2)NCCO)N3CCCC3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)OC1=CC=CC=C1NC2=NC(=NC(=N2)NCCO)N3CCCC3

> <PUBCHEM_CACTVS_TPSA>
95.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
372.22737416

> <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>
9

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
20  21  8
20  22  8
21  23  8
22  25  8
23  26  8
25  26  8
4  13  8
4  15  8
5  13  8
5  16  8
7  15  8
7  16  8

$$$$