
 CHEMBL338938

 65 67  0  0  0  0  0  0  0  0999 V2000
    3.3650   -1.6182    1.0541 C   0  0  0  0  0
    2.3879   -0.4792    1.2968 C   0  0  0  0  0
    3.0277    0.9179    1.2062 C   0  0  0  0  0
    3.6880    1.2702   -0.0704 N   0  0  0  0  0
    2.7664    1.1138   -1.2169 C   0  0  0  0  0
    3.3489    1.3796   -2.6155 C   0  0  0  0  0
    4.5264    0.4785   -2.9580 C   0  0  0  0  0
    4.3418    2.6138   -0.0329 C   0  0  0  0  0
    5.4497    2.7250    1.0339 C   0  0  0  0  0
    6.2712    4.0035    0.8232 C   0  0  0  0  0
    5.4331    5.2382    0.5901 C   0  0  0  0  0
    4.0803    5.1422    0.2299 C   0  0  0  0  0
    3.3758    3.8099    0.1357 C   0  0  0  0  0
    3.3444    6.3108   -0.0045 C   0  0  0  0  0
    3.9554    7.5620    0.0615 C   0  0  0  0  0
    5.3110    7.6784    0.3909 C   0  0  0  0  0
    6.0366    6.5072    0.6644 C   0  0  0  0  0
    5.9900    9.0363    0.4116 C   0  0  0  0  0
    5.5298    9.9082    1.4978 N   0  0  0  0  0
    4.3404   10.6666    1.2897 C   0  0  0  0  0
    4.1971   11.4697    0.1544 C   0  0  0  0  0
    3.0258   12.2069   -0.0443 C   0  0  0  0  0
    1.9779   12.1428    0.8758 C   0  0  0  0  0
    2.1005   11.3165    1.9909 C   0  0  0  0  0
    3.2788   10.5917    2.2006 C   0  0  0  0  0
    0.8912   12.9132    0.5684 O   0  0  0  0  0
   -0.0366   13.1430    1.6226 C   0  0  0  0  0
    6.1837    9.8013    2.7152 C   0  0  0  0  0
    7.0852    9.0026    2.9639 O   0  0  0  0  0
    5.8433   10.7143    3.6665 N   0  0  0  0  0
    2.8517   -2.5790    1.1662 H   0  0  0  0  0
    4.1862   -1.5888    1.7769 H   0  0  0  0  0
    3.7883   -1.5809    0.0463 H   0  0  0  0  0
    1.9665   -0.5947    2.3035 H   0  0  0  0  0
    1.5384   -0.5646    0.6104 H   0  0  0  0  0
    3.7617    0.9668    2.0180 H   0  0  0  0  0
    2.2421    1.6446    1.4422 H   0  0  0  0  0
    1.8791    1.7443   -1.0813 H   0  0  0  0  0
    2.4040    0.0806   -1.2490 H   0  0  0  0  0
    3.6354    2.4300   -2.7335 H   0  0  0  0  0
    2.5552    1.2025   -3.3522 H   0  0  0  0  0
    5.3841    0.6707   -2.3068 H   0  0  0  0  0
    4.8441    0.6538   -3.9911 H   0  0  0  0  0
    4.2519   -0.5771   -2.8648 H   0  0  0  0  0
    4.8681    2.7388   -0.9877 H   0  0  0  0  0
    6.1206    1.8585    0.9886 H   0  0  0  0  0
    5.0157    2.7506    2.0411 H   0  0  0  0  0
    6.9230    3.8695   -0.0499 H   0  0  0  0  0
    6.9176    4.1535    1.6963 H   0  0  0  0  0
    2.7777    3.7015    1.0476 H   0  0  0  0  0
    2.6853    3.8433   -0.7145 H   0  0  0  0  0
    2.2869    6.2512   -0.2539 H   0  0  0  0  0
    3.3582    8.4441   -0.1538 H   0  0  0  0  0
    7.0895    6.5817    0.9337 H   0  0  0  0  0
    5.8456    9.5159   -0.5631 H   0  0  0  0  0
    7.0753    8.9022    0.5067 H   0  0  0  0  0
    5.0032   11.5731   -0.5657 H   0  0  0  0  0
    2.9348   12.8486   -0.9181 H   0  0  0  0  0
    1.2946   11.1981    2.7074 H   0  0  0  0  0
    3.3414    9.9284    3.0615 H   0  0  0  0  0
   -0.7579   13.8892    1.2764 H   0  0  0  0  0
    0.4620   13.5487    2.5098 H   0  0  0  0  0
   -0.5902   12.2303    1.8636 H   0  0  0  0  0
    5.5305   11.6216    3.3486 H   0  0  0  0  0
    6.4524   10.7157    4.4746 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  8  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 42  1  0  0  0
  7 43  1  0  0  0
  7 44  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  8 45  1  0  0  0
  9 10  1  0  0  0
  9 46  1  0  0  0
  9 47  1  0  0  0
 10 11  1  0  0  0
 10 48  1  0  0  0
 10 49  1  0  0  0
 11 17  1  0  0  0
 11 12  2  0  0  0
 12 14  1  0  0  0
 12 13  1  0  0  0
 13 50  1  0  0  0
 13 51  1  0  0  0
 14 15  2  0  0  0
 14 52  1  0  0  0
 15 16  1  0  0  0
 15 53  1  0  0  0
 16 17  2  0  0  0
 16 18  1  0  0  0
 17 54  1  0  0  0
 18 19  1  0  0  0
 18 55  1  0  0  0
 18 56  1  0  0  0
 19 28  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 57  1  0  0  0
 22 23  2  0  0  0
 22 58  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 24 59  1  0  0  0
 25 60  1  0  0  0
 26 27  1  0  0  0
 27 61  1  0  0  0
 27 62  1  0  0  0
 27 63  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 64  1  0  0  0
 30 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL338938

>  <PubChem CID>
44353361

>  <Formula>
C25H35N3O2

>  <Molecular Weight>
409.574000

>  <IUPAC Name>
1-[[6-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-1-(4-methoxyphenyl)urea

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCN(CCC)C1CCC2=C(C1)C=CC(=C2)CN(C3=CC=C(C=C3)OC)C(=O)N

>  <Isomeric SMILES>
CCCN(CCC)C1CCC2=C(C1)C=CC(=C2)CN(C3=CC=C(C=C3)OC)C(=O)N

>  <InChI Std. ID>
InChI=1S/C25H35N3O2/c1-4-14-27(15-5-2)23-9-8-20-16-19(6-7-21(20)17-23)18-28(25(26)29)22-10-12-24(30-3)13-11-22/h6-7,10-13,16,23H,4-5,8-9,14-15,17-18H2,1-3H3,(H2,26,29)

>  <InChI Key>
AGQAAIRBRCRFGB-UHFFFAOYSA-N

