
 CHEMBL1774078

 64 68  0  0  0  0  0  0  0  0999 V2000
    3.3445   -0.8057   -1.9718 C   0  0  0  0  0
    2.4067    0.3563   -1.6764 C   0  0  0  0  0
    1.9291    0.3199   -0.2453 C   0  0  0  0  0
    1.3189    1.4472    0.3610 C   0  0  0  0  0
    0.8532    1.3178    1.6834 C   0  0  0  0  0
    0.9683    0.1197    2.3889 C   0  0  0  0  0
    1.5573   -0.9808    1.7848 C   0  0  0  0  0
    2.0214   -0.8878    0.4743 C   0  0  0  0  0
    2.5815   -2.0391   -0.0185 O   0  0  0  0  0
    2.7189   -2.0781   -1.4381 C   0  0  0  0  0
    1.2011    2.6629   -0.3528 N   0  0  0  0  0
    2.4319    3.4858   -0.2536 C   0  0  0  0  0
    2.3122    4.7417   -1.1546 C   0  0  0  0  0
    1.1183    5.5903   -0.8935 N   0  0  0  0  0
   -0.0735    4.7103   -0.9905 C   0  0  0  0  0
   -0.0294    3.4494   -0.0949 C   0  0  0  0  0
    1.2553    6.2751    0.4035 C   0  0  0  0  0
    0.1339    7.2791    0.6884 C   0  0  0  0  0
    0.3899    8.0355    1.9943 C   0  0  0  0  0
   -0.7509    9.0035    2.2922 C   0  0  0  0  0
   -0.4843    9.6644    3.5321 O   0  0  0  0  0
   -1.4702   10.5726    3.8663 C   0  0  0  0  0
   -2.5233   10.7475    3.0386 N   0  0  0  0  0
   -3.4348   11.6590    3.4078 C   0  0  0  0  0
   -3.3694   12.3968    4.5837 C   0  0  0  0  0
   -4.5062   13.3002    4.9557 C   0  0  0  0  0
   -5.1732   13.8790    3.7160 C   0  0  0  0  0
   -5.4466   12.8222    2.6708 C   0  0  0  0  0
   -6.3962   12.9007    1.8963 O   0  0  0  0  0
   -4.5123   11.8359    2.5487 N   0  0  0  0  0
   -2.2810   12.1801    5.4315 C   0  0  0  0  0
   -1.3062   11.2580    5.0587 C   0  0  0  0  0
    3.5302   -0.8816   -3.0478 H   0  0  0  0  0
    4.3085   -0.6337   -1.4740 H   0  0  0  0  0
    1.5314    0.3012   -2.3347 H   0  0  0  0  0
    2.9385    1.2818   -1.9074 H   0  0  0  0  0
    0.4027    2.1564    2.2027 H   0  0  0  0  0
    0.5978    0.0493    3.4079 H   0  0  0  0  0
    1.6471   -1.9183    2.3264 H   0  0  0  0  0
    3.3608   -2.9324   -1.6772 H   0  0  0  0  0
    1.7384   -2.2712   -1.8909 H   0  0  0  0  0
    3.3133    2.9221   -0.5749 H   0  0  0  0  0
    2.6077    3.7822    0.7881 H   0  0  0  0  0
    3.2247    5.3454   -1.0705 H   0  0  0  0  0
    2.2698    4.4183   -2.2041 H   0  0  0  0  0
   -0.9910    5.2734   -0.7886 H   0  0  0  0  0
   -0.1658    4.3885   -2.0364 H   0  0  0  0  0
   -0.0898    3.7722    0.9500 H   0  0  0  0  0
   -0.9112    2.8340   -0.3108 H   0  0  0  0  0
    2.1997    6.8349    0.3958 H   0  0  0  0  0
    1.3192    5.5670    1.2371 H   0  0  0  0  0
   -0.8287    6.7629    0.7709 H   0  0  0  0  0
    0.0539    7.9932   -0.1401 H   0  0  0  0  0
    1.3353    8.5890    1.9396 H   0  0  0  0  0
    0.4985    7.3320    2.8294 H   0  0  0  0  0
   -1.6897    8.4398    2.3648 H   0  0  0  0  0
   -0.8176    9.7372    1.4784 H   0  0  0  0  0
   -5.2341   12.7163    5.5325 H   0  0  0  0  0
   -4.1559   14.1201    5.5929 H   0  0  0  0  0
   -6.1179   14.3578    3.9955 H   0  0  0  0  0
   -4.5307   14.6380    3.2538 H   0  0  0  0  0
   -4.5870   11.1972    1.7696 H   0  0  0  0  0
   -2.1914   12.7132    6.3734 H   0  0  0  0  0
   -0.4437   11.0699    5.6896 H   0  0  0  0  0
  1 10  1  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 11  1  0  0  0
  5  6  2  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10 40  1  0  0  0
 10 41  1  0  0  0
 11 16  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 42  1  0  0  0
 12 43  1  0  0  0
 13 14  1  0  0  0
 13 44  1  0  0  0
 13 45  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  1  0  0  0
 15 46  1  0  0  0
 15 47  1  0  0  0
 16 48  1  0  0  0
 16 49  1  0  0  0
 17 18  1  0  0  0
 17 50  1  0  0  0
 17 51  1  0  0  0
 18 19  1  0  0  0
 18 52  1  0  0  0
 18 53  1  0  0  0
 19 20  1  0  0  0
 19 54  1  0  0  0
 19 55  1  0  0  0
 20 21  1  0  0  0
 20 56  1  0  0  0
 20 57  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 32  1  0  0  0
 23 24  1  0  0  0
 24 30  1  0  0  0
 24 25  2  0  0  0
 25 31  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 26 58  1  0  0  0
 26 59  1  0  0  0
 27 28  1  0  0  0
 27 60  1  0  0  0
 27 61  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 62  1  0  0  0
 31 32  2  0  0  0
 31 63  1  0  0  0
 32 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1774078

>  <PubChem CID>
21073788

>  <Formula>
C25H32N4O3

>  <Molecular Weight>
436.556000

>  <IUPAC Name>
7-[4-[4-(3,4-dihydro-2H-chromen-5-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CC2=C(C=CC=C2OC1)N3CCN(CC3)CCCCOC4=NC5=C(CCC(=O)N5)C=C4

>  <Isomeric SMILES>
C1CC2=C(C=CC=C2OC1)N3CCN(CC3)CCCCOC4=NC5=C(CCC(=O)N5)C=C4

>  <InChI Std. ID>
InChI=1S/C25H32N4O3/c30-23-10-8-19-9-11-24(27-25(19)26-23)32-17-2-1-12-28-13-15-29(16-14-28)21-6-3-7-22-20(21)5-4-18-31-22/h3,6-7,9,11H,1-2,4-5,8,10,12-18H2,(H,26,27,30)

>  <InChI Key>
ANCFDBAFLRCWEK-UHFFFAOYSA-N

