647595
  -OEChem-05032417512D

 55 58  0     0  0  0  0  0  0999 V2000
   11.5263    3.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7372   -2.8184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.2694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.2694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.7694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.2694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.7694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.7306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1192   -2.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4282   -3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4282   -3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5822    3.8520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1836    3.1618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617    1.2945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588    1.2945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588    4.2444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617    4.2444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7383    1.6868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1369    2.3771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.3064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.2325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -0.7306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -0.7306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.8894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.8894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.4594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -1.0406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -1.3382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403   -0.6480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5295   -2.6268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0638   -4.2710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7926   -4.2710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 26  1  0  0  0  0
  2 29  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4 13  1  0  0  0  0
  4 16  2  0  0  0  0
  5 13  2  0  0  0  0
  5 22  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 47  1  0  0  0  0
  7 16  1  0  0  0  0
  7 22  2  0  0  0  0
  8 22  1  0  0  0  0
  8 25  1  0  0  0  0
  8 50  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 12  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 36  1  0  0  0  0
 12 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 38  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 17 23  2  0  0  0  0
 17 24  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 23  1  0  0  0  0
 20 45  1  0  0  0  0
 21 24  2  0  0  0  0
 21 46  1  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 26  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 53  1  0  0  0  0
 28 29  2  0  0  0  0
 28 54  1  0  0  0  0
 29 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
647595

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
482

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAASAAAAA8WIAAAAAAAAAB8AAAHgAQAAAADQzhmAYz1IfIFECoAqxS5ACCCAklIoAJiIGObMiOLjLEvbuHOSjs0BPY6aeYkcIOiAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N4-(2-furylmethyl)-N2-(4-isopropylphenyl)-6-morpholino-1,3,5-triazine-2,4-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
N4-(2-furanylmethyl)-6-(4-morpholinyl)-N2-(4-propan-2-ylphenyl)-1,3,5-triazine-2,4-diamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-<I>N</I>-(furan-2-ylmethyl)-6-morpholin-4-yl-2-<I>N</I>-(4-propan-2-ylphenyl)-1,3,5-triazine-2,4-diamine

> <PUBCHEM_IUPAC_NAME>
4-N-(furan-2-ylmethyl)-6-morpholin-4-yl-2-N-(4-propan-2-ylphenyl)-1,3,5-triazine-2,4-diamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N4-(furan-2-ylmethyl)-6-morpholin-4-yl-N2-(4-propan-2-ylphenyl)-1,3,5-triazine-2,4-diamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4-cumidino-6-morpholino-s-triazin-2-yl)-(2-furfuryl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H26N6O2/c1-15(2)16-5-7-17(8-6-16)23-20-24-19(22-14-18-4-3-11-29-18)25-21(26-20)27-9-12-28-13-10-27/h3-8,11,15H,9-10,12-14H2,1-2H3,(H2,22,23,24,25,26)

> <PUBCHEM_IUPAC_INCHIKEY>
HXLGBQLQPXTICB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
394.21172409

> <PUBCHEM_MOLECULAR_FORMULA>
C21H26N6O2

> <PUBCHEM_MOLECULAR_WEIGHT>
394.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1=CC=C(C=C1)NC2=NC(=NC(=N2)NCC3=CC=CO3)N4CCOCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1=CC=C(C=C1)NC2=NC(=NC(=N2)NCC3=CC=CO3)N4CCOCC4

> <PUBCHEM_CACTVS_TPSA>
88.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
394.21172409

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
15  20  8
15  21  8
17  23  8
17  24  8
2  26  8
2  29  8
20  23  8
21  24  8
26  27  8
27  28  8
28  29  8
4  13  8
4  16  8
5  13  8
5  22  8
7  16  8
7  22  8

$$$$