
 CHEMBL2177253

 52 54  0  0  0  0  0  0  0  0999 V2000
    0.8802    2.1746    3.1004 C   0  0  0  0  0
    2.3886    2.2455    2.9313 C   0  0  0  0  0
    2.7841    2.5268    1.4814 C   0  0  0  0  0
    4.3042    2.5781    1.3355 C   0  0  0  0  0
    4.7302    2.8993   -0.0985 C   0  0  0  0  0
    6.2345    2.9054   -0.2176 C   0  0  0  0  0
    6.9645    4.0434    0.1360 C   0  0  0  0  0
    8.3543    4.0072    0.0860 C   0  0  0  0  0
    9.0479    2.8666   -0.3067 C   0  0  0  0  0
   10.5040    2.9316   -0.3299 C   0  0  0  0  0
   11.1627    4.0613   -0.0280 C   0  0  0  0  0
   10.4251    5.2596    0.4460 C   0  0  0  0  0
   11.0027    6.2718    0.8304 O   0  0  0  0  0
    9.0380    5.1781    0.4611 O   0  0  0  0  0
   12.6644    4.1632   -0.1020 C   0  0  0  0  0
   13.1549    4.6825   -1.4436 C   0  0  0  0  0
   13.2070    6.0771   -1.6353 C   0  0  0  0  0
   13.5936    6.6256   -2.8572 C   0  0  0  0  0
   13.9343    5.7899   -3.9127 C   0  0  0  0  0
   13.8958    4.4071   -3.7428 C   0  0  0  0  0
   13.5193    3.8359   -2.5140 C   0  0  0  0  0
   13.4895    2.3350   -2.4136 C   0  0  0  0  0
    8.3227    1.7226   -0.6830 C   0  0  0  0  0
    6.9221    1.7487   -0.6262 C   0  0  0  0  0
    9.0610    0.6321   -1.0705 O   0  0  0  0  0
    8.3630   -0.4436   -1.6851 C   0  0  0  0  0
    0.6266    1.9863    4.1485 H   0  0  0  0  0
    0.4561    1.3653    2.4977 H   0  0  0  0  0
    0.4064    3.1141    2.7994 H   0  0  0  0  0
    2.8320    1.2988    3.2615 H   0  0  0  0  0
    2.7858    3.0331    3.5830 H   0  0  0  0  0
    2.3482    3.4801    1.1583 H   0  0  0  0  0
    2.3773    1.7453    0.8279 H   0  0  0  0  0
    4.7317    1.6148    1.6428 H   0  0  0  0  0
    4.7108    3.3340    2.0201 H   0  0  0  0  0
    4.3358    3.8758   -0.4058 H   0  0  0  0  0
    4.3060    2.1657   -0.7955 H   0  0  0  0  0
    6.4603    4.9496    0.4629 H   0  0  0  0  0
   11.0373    2.0391   -0.6353 H   0  0  0  0  0
   13.1187    3.1890    0.1131 H   0  0  0  0  0
   13.0502    4.8073    0.6995 H   0  0  0  0  0
   12.9340    6.7525   -0.8252 H   0  0  0  0  0
   13.6197    7.7043   -2.9831 H   0  0  0  0  0
   14.2278    6.2127   -4.8699 H   0  0  0  0  0
   14.1628    3.7711   -4.5841 H   0  0  0  0  0
   14.0011    1.9903   -1.5103 H   0  0  0  0  0
   14.0054    1.8689   -3.2602 H   0  0  0  0  0
   12.4583    1.9744   -2.4197 H   0  0  0  0  0
    6.3363    0.8704   -0.8813 H   0  0  0  0  0
    9.1070   -1.1641   -2.0390 H   0  0  0  0  0
    7.7906   -0.1030   -2.5545 H   0  0  0  0  0
    7.7209   -0.9572   -0.9625 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  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6 24  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  8  9  2  0  0  0
  8 14  1  0  0  0
  9 23  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 39  1  0  0  0
 11 12  1  0  0  0
 11 15  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 15 41  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 42  1  0  0  0
 18 19  2  0  0  0
 18 43  1  0  0  0
 19 20  1  0  0  0
 19 44  1  0  0  0
 20 21  2  0  0  0
 20 45  1  0  0  0
 21 22  1  0  0  0
 22 46  1  0  0  0
 22 47  1  0  0  0
 22 48  1  0  0  0
 23 24  2  0  0  0
 23 25  1  0  0  0
 24 49  1  0  0  0
 25 26  1  0  0  0
 26 50  1  0  0  0
 26 51  1  0  0  0
 26 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2177253

>  <PubChem CID>
70677807

>  <Formula>
C23H26O3

>  <Molecular Weight>
350.458000

>  <IUPAC Name>
5-methoxy-3-[(2-methylphenyl)methyl]-7-pentylchromen-2-one

>  <XlogP>
6.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCCCC1=CC2=C(C=C(C(=O)O2)CC3=CC=CC=C3C)C(=C1)OC

>  <Isomeric SMILES>
CCCCCC1=CC2=C(C=C(C(=O)O2)CC3=CC=CC=C3C)C(=C1)OC

>  <InChI Std. ID>
InChI=1S/C23H26O3/c1-4-5-6-10-17-12-21(25-3)20-15-19(23(24)26-22(20)13-17)14-18-11-8-7-9-16(18)2/h7-9,11-13,15H,4-6,10,14H2,1-3H3

>  <InChI Key>
MZCPYJQKQLUBAD-UHFFFAOYSA-N

