
 CHEMBL298534

 61 63  0  0  0  0  0  0  0  0999 V2000
    2.8527   -0.6535    1.1550 C   0  0  0  0  0
    2.0541    0.2418    0.2235 C   0  0  0  0  0
    2.5831    1.6831    0.1486 C   0  0  0  0  0
    3.9780    1.8842   -0.3151 N   0  0  0  0  0
    4.2168    1.2312   -1.6188 C   0  0  0  0  0
    5.6502    1.3003   -2.1757 C   0  0  0  0  0
    6.6968    0.6488   -1.2674 C   0  0  0  0  0
    8.0707    0.6481   -1.9362 C   0  0  0  0  0
    9.0775    0.0422   -1.0860 N   0  0  0  0  0
   10.2465   -0.4659   -1.6245 C   0  0  0  0  0
   10.4656   -0.5257   -2.8292 O   0  0  0  0  0
   11.2840   -0.9195   -0.6527 C   0  0  0  0  0
   10.9624   -1.3135    0.6554 C   0  0  0  0  0
   11.9726   -1.7229    1.5308 C   0  0  0  0  0
   13.2933   -1.7494    1.0956 C   0  0  0  0  0
   13.6263   -1.3824   -0.2027 C   0  0  0  0  0
   12.6203   -0.9707   -1.0800 C   0  0  0  0  0
   14.2568   -2.1419    1.9393 F   0  0  0  0  0
    4.3592    3.3351   -0.3165 C   0  0  0  0  0
    3.6370    4.2092   -1.3667 C   0  0  0  0  0
    3.6952    5.6865   -1.0663 C   0  0  0  0  0
    4.2869    6.1514    0.1135 C   0  0  0  0  0
    4.3583    7.5163    0.3827 C   0  0  0  0  0
    3.7946    8.4291   -0.5045 C   0  0  0  0  0
    3.1717    7.9789   -1.6704 C   0  0  0  0  0
    3.1208    6.6120   -1.9608 C   0  0  0  0  0
    2.5368    6.0710   -3.0777 O   0  0  0  0  0
    1.8670    6.9592   -3.9627 C   0  0  0  0  0
    4.8357    5.3207    1.0542 O   0  0  0  0  0
    4.2331    4.0189    1.0589 C   0  0  0  0  0
    2.3771   -1.6376    1.2219 H   0  0  0  0  0
    2.8944   -0.2307    2.1635 H   0  0  0  0  0
    3.8754   -0.7976    0.7957 H   0  0  0  0  0
    1.0200    0.2832    0.5899 H   0  0  0  0  0
    1.9963   -0.2073   -0.7737 H   0  0  0  0  0
    2.4843    2.0894    1.1612 H   0  0  0  0  0
    1.8832    2.2393   -0.4838 H   0  0  0  0  0
    3.5294    1.6312   -2.3746 H   0  0  0  0  0
    3.9912    0.1628   -1.5326 H   0  0  0  0  0
    5.9355    2.3351   -2.3946 H   0  0  0  0  0
    5.6532    0.7801   -3.1425 H   0  0  0  0  0
    6.4025   -0.3837   -1.0405 H   0  0  0  0  0
    6.7534    1.1787   -0.3092 H   0  0  0  0  0
    8.3993    1.6725   -2.1447 H   0  0  0  0  0
    8.0328    0.1088   -2.8894 H   0  0  0  0  0
    9.0827    0.3213   -0.1148 H   0  0  0  0  0
    9.9331   -1.3334    1.0013 H   0  0  0  0  0
   11.7373   -2.0297    2.5455 H   0  0  0  0  0
   14.6620   -1.4202   -0.5254 H   0  0  0  0  0
   12.8793   -0.6869   -2.0989 H   0  0  0  0  0
    5.4323    3.3920   -0.5437 H   0  0  0  0  0
    2.5775    3.9438   -1.4313 H   0  0  0  0  0
    4.0830    4.0260   -2.3521 H   0  0  0  0  0
    4.8355    7.8653    1.2942 H   0  0  0  0  0
    3.8343    9.4929   -0.2855 H   0  0  0  0  0
    2.7388    8.7220   -2.3320 H   0  0  0  0  0
    1.4454    6.3623   -4.7774 H   0  0  0  0  0
    2.5647    7.6776   -4.4047 H   0  0  0  0  0
    1.0380    7.4674   -3.4594 H   0  0  0  0  0
    4.7626    3.4306    1.8173 H   0  0  0  0  0
    3.1925    4.1205    1.3910 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4 19  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  7 43  1  0  0  0
  8  9  1  0  0  0
  8 44  1  0  0  0
  8 45  1  0  0  0
  9 10  1  0  0  0
  9 46  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 47  1  0  0  0
 14 15  2  0  0  0
 14 48  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 49  1  0  0  0
 17 50  1  0  0  0
 19 30  1  0  0  0
 19 20  1  0  0  0
 19 51  1  0  0  0
 20 21  1  0  0  0
 20 52  1  0  0  0
 20 53  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 29  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 54  1  0  0  0
 24 25  1  0  0  0
 24 55  1  0  0  0
 25 26  2  0  0  0
 25 56  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 28 57  1  0  0  0
 28 58  1  0  0  0
 28 59  1  0  0  0
 29 30  1  0  0  0
 30 60  1  0  0  0
 30 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL298534

>  <PubChem CID>
10319624

>  <Formula>
C24H31FN2O3

>  <Molecular Weight>
414.521000

>  <IUPAC Name>
4-fluoro-N-[4-[(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-propylamino]butyl]benzamide

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCN(CCCCNC(=O)C1=CC=C(C=C1)F)C2CC3=C(C=CC=C3OC)OC2

>  <Isomeric SMILES>
CCCN(CCCCNC(=O)C1=CC=C(C=C1)F)C2CC3=C(C=CC=C3OC)OC2

>  <InChI Std. ID>
InChI=1S/C24H31FN2O3/c1-3-14-27(20-16-21-22(29-2)7-6-8-23(21)30-17-20)15-5-4-13-26-24(28)18-9-11-19(25)12-10-18/h6-12,20H,3-5,13-17H2,1-2H3,(H,26,28)

>  <InChI Key>
DDRVCPLCPBHTHJ-UHFFFAOYSA-N

