5311055
  -OEChem-04252410082D

 59 61  0     1  0  0  0  0  0999 V2000
    5.5443   -1.0013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8034    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -1.1966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    0.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550   -1.9518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -0.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335   -2.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1871   -2.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550    1.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4978   -3.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4763   -3.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5013   -1.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2086   -2.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7870   -4.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    2.4111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    1.7208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7479   -0.1966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766    3.1957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781    3.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    1.7208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    2.4111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    3.9111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    3.2208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4443    1.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0476    2.1480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656    1.7513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7508   -3.2364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0837   -4.1081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    3.3034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    3.3034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9628   -1.8278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9154   -0.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0398   -0.9997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3365   -1.8833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6019   -2.3621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0808   -3.0966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    4.8034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.4234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    4.8034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.6597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.5066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.7335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1976   -4.9960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9796   -5.3927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3763   -4.6108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  1  0  0  0  0
  3 18  2  0  0  0  0
  4  7  2  0  0  0  0
  4 18  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8 11  2  0  0  0  0
  8 17  1  0  0  0  0
  9 12  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 30  1  0  0  0  0
 12 16  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 21  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 19  1  0  0  0  0
 14 23  1  0  0  0  0
 15 20  2  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 26  1  0  0  0  0
 19 22  2  0  0  0  0
 19 40  1  0  0  0  0
 20 22  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 27  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5311055

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
457

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7gAAAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgB/AAAHAAAAAAADAjBGwQ/8N8MEACgAjZnZACCgCkxAKAB2CA4RJiIKGLA2dGEJAhogALIyCcQgEAOiAACAAACAAAQAAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-butyl-N-ethyl-2,5-dimethyl-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-butyl-N-ethyl-2,5-dimethyl-7-(2,4,6-trimethylphenyl)-4-pyrrolo[2,3-d]pyrimidinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-butyl-<I>N</I>-ethyl-2,5-dimethyl-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine

> <PUBCHEM_IUPAC_NAME>
N-butyl-N-ethyl-2,5-dimethyl-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-butyl-N-ethyl-2,5-dimethyl-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
butyl-ethyl-(7-mesityl-2,5-dimethyl-pyrrolo[2,3-d]pyrimidin-4-yl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H32N4/c1-8-10-11-26(9-2)22-20-18(6)14-27(23(20)25-19(7)24-22)21-16(4)12-15(3)13-17(21)5/h12-14H,8-11H2,1-7H3

> <PUBCHEM_IUPAC_INCHIKEY>
FHQYJZCJRZHINA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.2

> <PUBCHEM_EXACT_MASS>
364.26269704

> <PUBCHEM_MOLECULAR_FORMULA>
C23H32N4

> <PUBCHEM_MOLECULAR_WEIGHT>
364.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCN(CC)C1=NC(=NC2=C1C(=CN2C3=C(C=C(C=C3C)C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCN(CC)C1=NC(=NC2=C1C(=CN2C3=C(C=C(C=C3C)C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
34

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
364.26269704

> <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>
1  11  8
1  6  8
10  14  8
10  15  8
14  19  8
15  20  8
19  22  8
20  22  8
3  18  8
3  6  8
4  18  8
4  7  8
5  6  8
5  7  8
5  8  8
8  11  8

$$$$