
 Rolofylline

 54 58  0  0  0  0  0  0  0  0999 V2000
    0.8711    2.1308    0.9565 C   0  0  0  0  0
    2.3774    1.9503    1.0429 C   0  0  0  0  0
    3.0404    2.0960   -0.3278 C   0  0  0  0  0
    4.4841    1.9030   -0.2472 N   0  0  0  0  0
    5.3345    2.9704   -0.0834 C   0  0  0  0  0
    6.6751    2.7961    0.0274 C   0  0  0  0  0
    7.3143    1.5347   -0.0163 C   0  0  0  0  0
    8.5329    1.4127    0.0608 O   0  0  0  0  0
    6.4132    0.4766   -0.1718 N   0  0  0  0  0
    5.0152    0.6089   -0.3003 C   0  0  0  0  0
    4.2880   -0.3777   -0.4583 O   0  0  0  0  0
    6.9784   -0.8626   -0.2921 C   0  0  0  0  0
    7.3178   -1.1896   -1.7489 C   0  0  0  0  0
    7.9147   -2.5798   -1.8870 C   0  0  0  0  0
    7.1974    4.0462    0.1618 N   0  0  0  0  0
    6.1471    4.9371    0.0758 C   0  0  0  0  0
    4.9977    4.2887   -0.0353 N   0  0  0  0  0
    6.3395    6.4143    0.1257 C   0  0  0  0  0
    7.6565    6.9060   -0.5161 C   0  0  0  0  0
    7.3017    8.3561   -0.8486 C   0  0  0  0  0
    6.9951    9.1353    0.4619 C   0  0  0  0  0
    5.8987    8.4240    1.3061 C   0  0  0  0  0
    6.3044    6.9706    1.5638 C   0  0  0  0  0
    4.6583    8.1842    0.4433 C   0  0  0  0  0
    5.2249    7.2418   -0.6311 C   0  0  0  0  0
    6.0062    8.1173   -1.6247 C   0  0  0  0  0
    0.4184    2.0149    1.9462 H   0  0  0  0  0
    0.4243    1.3862    0.2899 H   0  0  0  0  0
    0.6165    3.1267    0.5806 H   0  0  0  0  0
    2.5979    0.9621    1.4644 H   0  0  0  0  0
    2.7923    2.6887    1.7390 H   0  0  0  0  0
    2.8269    3.0815   -0.7581 H   0  0  0  0  0
    2.6243    1.3533   -1.0193 H   0  0  0  0  0
    6.2693   -1.6004    0.1016 H   0  0  0  0  0
    7.8827   -0.9320    0.3242 H   0  0  0  0  0
    8.0269   -0.4522   -2.1430 H   0  0  0  0  0
    6.4157   -1.1197   -2.3685 H   0  0  0  0  0
    8.8389   -2.6691   -1.3071 H   0  0  0  0  0
    8.1506   -2.7875   -2.9354 H   0  0  0  0  0
    7.2134   -3.3443   -1.5384 H   0  0  0  0  0
    8.1783    4.2726    0.2637 H   0  0  0  0  0
    7.8984    6.3483   -1.4304 H   0  0  0  0  0
    8.5197    6.8303    0.1546 H   0  0  0  0  0
    8.0698    8.8531   -1.4469 H   0  0  0  0  0
    7.9123    9.2249    1.0561 H   0  0  0  0  0
    6.6623   10.1499    0.2125 H   0  0  0  0  0
    5.6765    8.9711    2.2259 H   0  0  0  0  0
    7.2657    6.8880    2.0831 H   0  0  0  0  0
    5.5527    6.4600    2.1798 H   0  0  0  0  0
    4.2414    9.1098    0.0334 H   0  0  0  0  0
    3.8701    7.6834    1.0183 H   0  0  0  0  0
    4.4430    6.6591   -1.1256 H   0  0  0  0  0
    5.4901    9.0468   -1.8853 H   0  0  0  0  0
    6.1999    7.5666   -2.5533 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4 10  1  0  0  0
  4  5  1  0  0  0
  5 17  1  0  0  0
  5  6  2  0  0  0
  6 15  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 34  1  0  0  0
 12 35  1  0  0  0
 13 14  1  0  0  0
 13 36  1  0  0  0
 13 37  1  0  0  0
 14 38  1  0  0  0
 14 39  1  0  0  0
 14 40  1  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 16 17  2  0  0  0
 16 18  1  0  0  0
 18 23  1  0  0  0
 18 25  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 42  1  0  0  0
 19 43  1  0  0  0
 20 26  1  0  0  0
 20 21  1  0  0  0
 20 44  1  0  0  0
 21 22  1  0  0  0
 21 45  1  0  0  0
 21 46  1  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 22 47  1  0  0  0
 23 48  1  0  0  0
 23 49  1  0  0  0
 24 25  1  0  0  0
 24 50  1  0  0  0
 24 51  1  0  0  0
 25 26  1  0  0  0
 25 52  1  0  0  0
 26 53  1  0  0  0
 26 54  1  0  0  0
M  END

>  <Chemical Name>
Rolofylline

>  <PubChem CID>
64627

>  <Formula>
C20H28N4O2

>  <Molecular Weight>
356.470000

>  <IUPAC Name>


>  <XlogP>
4.900

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C34CC5CC(C3)CC4C5

>  <Isomeric SMILES>
CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C34CC5CC(C3)CC4C5

>  <InChI Std. ID>
InChI=1S/C20H28N4O2/c1-3-5-23-16-15(17(25)24(6-4-2)19(23)26)21-18(22-16)20-10-12-7-13(11-20)9-14(20)8-12/h12-14H,3-11H2,1-2H3,(H,21,22)

>  <InChI Key>
PJBFVWGQFLYWCB-UHFFFAOYSA-N

