
 CHEMBL1253769

 73 77  0  0  0  0  0  0  0  0999 V2000
    4.3144    4.8515   -0.4694 C   0  0  0  0  0
    4.1797    3.3652   -0.7786 C   0  0  0  0  0
    4.7112    2.5149    0.3864 C   0  0  0  0  0
    4.5784    1.0461    0.2343 N   0  0  0  0  0
    5.1590    0.5803   -1.0490 C   0  0  0  0  0
    5.0985   -0.9471   -1.3245 C   0  0  0  0  0
    5.5178   -1.3261   -2.6907 N   0  0  0  0  0
    6.9217   -0.9875   -3.0019 C   0  0  0  0  0
    7.9871   -1.7838   -2.2167 C   0  0  0  0  0
    7.7852   -3.2459   -2.3268 N   0  0  0  0  0
    6.3788   -3.6808   -2.1345 C   0  0  0  0  0
    5.3707   -2.7839   -2.8989 C   0  0  0  0  0
    8.7881   -4.0869   -1.8093 C   0  0  0  0  0
    8.6593   -5.4834   -1.8230 C   0  0  0  0  0
    9.6630   -6.3410   -1.3377 C   0  0  0  0  0
   10.8723   -5.8476   -0.8348 C   0  0  0  0  0
   11.0219   -4.4562   -0.8360 C   0  0  0  0  0
   10.0074   -3.6035   -1.3087 C   0  0  0  0  0
   11.9382   -6.7485   -0.3409 C   0  0  0  0  0
   12.7525   -6.3974    0.7450 C   0  0  0  0  0
   13.7414   -7.2737    1.1708 C   0  0  0  0  0
   13.9779   -8.4726    0.6037 N   0  0  0  0  0
   13.1924   -8.8062   -0.4386 C   0  0  0  0  0
   12.1844   -7.9928   -0.9382 C   0  0  0  0  0
    5.0944    0.2977    1.4202 C   0  0  0  0  0
    4.3698    0.6827    2.7259 C   0  0  0  0  0
    4.7680   -0.2680    3.8545 C   0  0  0  0  0
    6.2614   -0.3178    4.0443 C   0  0  0  0  0
    7.1335   -0.0584    2.9745 C   0  0  0  0  0
    6.6317    0.3619    1.6137 C   0  0  0  0  0
    8.5202   -0.1159    3.1861 C   0  0  0  0  0
    9.0256   -0.4299    4.4411 C   0  0  0  0  0
    8.1721   -0.7066    5.5009 C   0  0  0  0  0
    6.7916   -0.6594    5.2986 C   0  0  0  0  0
   10.3801   -0.4464    4.5933 O   0  0  0  0  0
    3.9546    5.4486   -1.3122 H   0  0  0  0  0
    5.3615    5.1182   -0.2888 H   0  0  0  0  0
    3.7336    5.1245    0.4167 H   0  0  0  0  0
    4.7443    3.1681   -1.6957 H   0  0  0  0  0
    3.1283    3.1256   -0.9718 H   0  0  0  0  0
    4.1513    2.8310    1.2731 H   0  0  0  0  0
    5.7578    2.7932    0.5499 H   0  0  0  0  0
    6.1967    0.9263   -1.1144 H   0  0  0  0  0
    4.6045    1.0479   -1.8709 H   0  0  0  0  0
    4.0549   -1.2613   -1.1896 H   0  0  0  0  0
    5.6930   -1.4846   -0.5812 H   0  0  0  0  0
    7.1009    0.0860   -2.8795 H   0  0  0  0  0
    7.0784   -1.1720   -4.0736 H   0  0  0  0  0
    8.9566   -1.4999   -2.6433 H   0  0  0  0  0
    7.9747   -1.4824   -1.1619 H   0  0  0  0  0
    6.2180   -4.6941   -2.5136 H   0  0  0  0  0
    6.1409   -3.6838   -1.0638 H   0  0  0  0  0
    5.4849   -2.9799   -3.9740 H   0  0  0  0  0
    4.3478   -3.0963   -2.6554 H   0  0  0  0  0
    7.7781   -5.9611   -2.2382 H   0  0  0  0  0
    9.4705   -7.4113   -1.3655 H   0  0  0  0  0
   11.9444   -3.9988   -0.4844 H   0  0  0  0  0
   10.2192   -2.5400   -1.2641 H   0  0  0  0  0
   12.6216   -5.4588    1.2729 H   0  0  0  0  0
   14.3871   -7.0219    2.0075 H   0  0  0  0  0
   13.3973   -9.7757   -0.8823 H   0  0  0  0  0
   11.6123   -8.3345   -1.7946 H   0  0  0  0  0
    4.8274   -0.7570    1.2687 H   0  0  0  0  0
    3.2826    0.6370    2.5868 H   0  0  0  0  0
    4.6219    1.7065    3.0273 H   0  0  0  0  0
    4.4088   -1.2820    3.6397 H   0  0  0  0  0
    4.2826    0.0647    4.7795 H   0  0  0  0  0
    6.9955    1.3819    1.4569 H   0  0  0  0  0
    7.1139   -0.2712    0.8598 H   0  0  0  0  0
    9.2110    0.1027    2.3756 H   0  0  0  0  0
    8.5564   -0.9553    6.4850 H   0  0  0  0  0
    6.1257   -0.8769    6.1314 H   0  0  0  0  0
   10.5829   -0.6294    5.5253 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  2 40  1  0  0  0
  3  4  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  4 25  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 43  1  0  0  0
  5 44  1  0  0  0
  6  7  1  0  0  0
  6 45  1  0  0  0
  6 46  1  0  0  0
  7 12  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 47  1  0  0  0
  8 48  1  0  0  0
  9 10  1  0  0  0
  9 49  1  0  0  0
  9 50  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  1  0  0  0
 11 51  1  0  0  0
 11 52  1  0  0  0
 12 53  1  0  0  0
 12 54  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 55  1  0  0  0
 15 16  2  0  0  0
 15 56  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 57  1  0  0  0
 18 58  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 59  1  0  0  0
 21 22  2  0  0  0
 21 60  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 61  1  0  0  0
 24 62  1  0  0  0
 25 26  1  0  0  0
 25 30  1  0  0  0
 25 63  1  0  0  0
 26 27  1  0  0  0
 26 64  1  0  0  0
 26 65  1  0  0  0
 27 28  1  0  0  0
 27 66  1  0  0  0
 27 67  1  0  0  0
 28 34  1  0  0  0
 28 29  2  0  0  0
 29 31  1  0  0  0
 29 30  1  0  0  0
 30 68  1  0  0  0
 30 69  1  0  0  0
 31 32  2  0  0  0
 31 70  1  0  0  0
 32 33  1  0  0  0
 32 35  1  0  0  0
 33 34  2  0  0  0
 33 71  1  0  0  0
 34 72  1  0  0  0
 35 73  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1253769

>  <PubChem CID>
52949727

>  <Formula>
C30H38N4O

>  <Molecular Weight>
470.661000

>  <IUPAC Name>
7-[propyl-[2-[4-(4-pyridin-4-ylphenyl)piperazin-1-yl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-ol

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCN(CCN1CCN(CC1)C2=CC=C(C=C2)C3=CC=NC=C3)C4CCC5=C(C4)C=C(C=C5)O

>  <Isomeric SMILES>
CCCN(CCN1CCN(CC1)C2=CC=C(C=C2)C3=CC=NC=C3)C4CCC5=C(C4)C=C(C=C5)O

>  <InChI Std. ID>
InChI=1S/C30H38N4O/c1-2-15-33(29-9-5-25-6-10-30(35)23-27(25)22-29)19-16-32-17-20-34(21-18-32)28-7-3-24(4-8-28)26-11-13-31-14-12-26/h3-4,6-8,10-14,23,29,35H,2,5,9,15-22H2,1H3

>  <InChI Key>
AQQDXLPBCNHRIE-UHFFFAOYSA-N

